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 2pzx_1_D DATA FIRST_RESID 1 DATA SEQUENCE DILEcDYFDT VDISAAQKLQ NGSYLFEGLL VPAILTGEYD FRILPDDSKQ DATA SEQUENCE KVARHIRGcV cKLKPcVRFc cPHDHIMDNG VcYDNMSDEE LAELDPFLNV DATA SEQUENCE TLDDGSVSRR HFKNELIVQW DLPMPcDGMF YLDNREEQDK YTLFENGTFF DATA SEQUENCE RHFDRVTLRK REYcLQHLTF ADGNATSIRI APHNcLIV 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.263 176.300 -0.061 0.000 2.045 1 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 1 D CB 0.000 40.333 40.800 -0.779 0.000 0.688 2 I N 4.382 124.919 120.570 -0.055 0.000 2.919 2 I HA 0.006 4.175 4.170 -0.001 0.000 0.303 2 I C 0.816 176.964 176.117 0.053 0.000 1.221 2 I CA 0.022 61.332 61.300 0.015 0.000 1.444 2 I CB 0.088 38.148 38.000 0.099 0.000 1.331 2 I HN 0.303 nan 8.210 nan 0.000 0.572 3 L N 4.343 125.582 121.223 0.026 0.000 2.628 3 L HA -0.010 4.330 4.340 -0.001 0.000 0.292 3 L C 0.809 177.707 176.870 0.046 0.000 1.250 3 L CA -0.367 54.491 54.840 0.030 0.000 0.892 3 L CB -0.198 41.872 42.059 0.018 0.000 1.138 3 L HN 0.699 nan 8.230 nan 0.000 0.502 4 E N 0.653 120.881 120.200 0.046 0.000 2.186 4 E HA -0.292 4.058 4.350 -0.001 0.000 0.219 4 E C -0.172 176.465 176.600 0.062 0.000 1.380 4 E CA 0.828 57.258 56.400 0.050 0.000 0.712 4 E CB -0.782 28.939 29.700 0.035 0.000 1.120 4 E HN 0.682 nan 8.360 nan 0.000 0.354 5 c N 0.846 119.497 118.600 0.086 0.000 2.322 5 c HA 0.306 4.876 4.570 -0.001 0.000 0.324 5 c C 0.165 174.339 174.090 0.140 0.000 1.284 5 c CA -1.019 55.368 56.329 0.095 0.000 1.606 5 c CB 0.997 43.562 42.510 0.092 0.000 2.251 5 c HN 0.365 nan 8.230 nan 0.000 0.502 6 D N 3.018 123.495 120.400 0.129 0.000 2.372 6 D HA 0.128 4.768 4.640 -0.001 0.000 0.243 6 D C 0.651 177.097 176.300 0.244 0.000 1.121 6 D CA 0.057 54.164 54.000 0.178 0.000 0.898 6 D CB 0.488 41.368 40.800 0.134 0.000 1.202 6 D HN 0.627 nan 8.370 nan 0.000 0.428 7 Y N 3.557 123.990 120.300 0.222 0.000 2.006 7 Y HA -0.234 4.315 4.550 -0.001 0.000 0.266 7 Y C 1.557 177.543 175.900 0.144 0.000 1.133 7 Y CA 1.593 59.813 58.100 0.200 0.000 1.098 7 Y CB -0.766 37.880 38.460 0.310 0.000 0.969 7 Y HN 0.544 nan 8.280 nan 0.000 0.482 8 F N 0.819 120.658 119.950 -0.184 0.000 2.457 8 F HA -0.213 4.314 4.527 -0.001 0.000 0.294 8 F C 1.189 176.835 175.800 -0.257 0.000 1.078 8 F CA 1.629 59.452 58.000 -0.295 0.000 1.484 8 F CB -0.698 38.240 39.000 -0.103 0.000 1.115 8 F HN 0.153 nan 8.300 nan 0.000 0.603 9 D N -0.612 119.759 120.400 -0.048 0.000 2.615 9 D HA 0.111 4.750 4.640 -0.001 0.000 0.236 9 D C 0.858 177.070 176.300 -0.148 0.000 1.233 9 D CA 0.266 54.232 54.000 -0.056 0.000 0.829 9 D CB -0.012 40.799 40.800 0.019 0.000 1.024 9 D HN 0.228 nan 8.370 nan 0.000 0.490 10 T N -3.289 111.075 114.554 -0.316 0.000 2.888 10 T HA 0.790 5.139 4.350 -0.001 0.000 0.288 10 T C -0.302 174.135 174.700 -0.438 0.000 1.063 10 T CA -0.739 61.141 62.100 -0.367 0.000 1.010 10 T CB 2.264 70.857 68.868 -0.458 0.000 1.214 10 T HN -0.210 nan 8.240 nan 0.000 0.533 11 V N 0.530 120.188 119.914 -0.425 0.000 3.147 11 V HA 0.423 4.543 4.120 -0.001 0.000 0.306 11 V C -1.112 174.739 176.094 -0.406 0.000 1.209 11 V CA -1.067 60.978 62.300 -0.426 0.000 1.023 11 V CB 2.155 33.754 31.823 -0.373 0.000 1.059 11 V HN 1.111 nan 8.190 nan 0.000 0.435 12 D N 3.003 123.204 120.400 -0.331 0.000 2.359 12 D HA 0.172 4.812 4.640 -0.001 0.000 0.250 12 D C 0.781 176.957 176.300 -0.207 0.000 1.264 12 D CA -0.064 53.840 54.000 -0.161 0.000 0.911 12 D CB 0.774 41.468 40.800 -0.177 0.000 1.056 12 D HN 0.634 nan 8.370 nan 0.000 0.499 13 I N 1.053 121.437 120.570 -0.310 0.000 3.904 13 I HA 0.055 4.225 4.170 -0.001 0.000 0.333 13 I C 1.490 177.523 176.117 -0.139 0.000 1.361 13 I CA -0.428 60.646 61.300 -0.376 0.000 1.116 13 I CB -0.061 37.539 38.000 -0.666 0.000 1.028 13 I HN 0.118 nan 8.210 nan 0.000 0.398 14 S N 1.254 116.922 115.700 -0.053 0.000 2.571 14 S HA 0.033 4.503 4.470 -0.001 0.000 0.245 14 S C 1.531 176.171 174.600 0.068 0.000 0.976 14 S CA 0.782 58.988 58.200 0.010 0.000 0.954 14 S CB -0.241 62.992 63.200 0.056 0.000 0.756 14 S HN 0.653 nan 8.310 nan 0.000 0.535 15 A N -0.084 122.803 122.820 0.111 0.000 2.469 15 A HA 0.792 5.111 4.320 -0.001 0.000 0.245 15 A C 0.989 178.697 177.584 0.206 0.000 1.221 15 A CA 0.175 52.303 52.037 0.152 0.000 0.946 15 A CB -0.122 18.978 19.000 0.167 0.000 1.049 15 A HN 0.733 nan 8.150 nan 0.000 0.529 16 A N 0.087 123.070 122.820 0.272 0.000 2.332 16 A HA 0.560 4.880 4.320 -0.001 0.000 0.258 16 A C -0.102 177.649 177.584 0.279 0.000 1.087 16 A CA -0.303 51.947 52.037 0.356 0.000 0.802 16 A CB 0.111 19.382 19.000 0.453 0.000 1.042 16 A HN 0.371 nan 8.150 nan 0.000 0.489 17 Q N 0.469 120.409 119.800 0.234 0.000 2.314 17 Q HA 0.333 4.672 4.340 -0.001 0.000 0.258 17 Q C -0.203 175.909 176.000 0.186 0.000 0.954 17 Q CA 0.518 56.421 55.803 0.166 0.000 0.890 17 Q CB 0.717 29.511 28.738 0.093 0.000 1.210 17 Q HN 0.565 nan 8.270 nan 0.000 0.410 18 K N 3.291 123.734 120.400 0.072 0.000 2.268 18 K HA 0.288 4.608 4.320 -0.001 0.000 0.276 18 K C -0.709 175.769 176.600 -0.203 0.000 1.080 18 K CA -0.212 55.953 56.287 -0.204 0.000 0.910 18 K CB 0.190 32.591 32.500 -0.165 0.000 1.163 18 K HN 0.556 nan 8.250 nan 0.000 0.465 19 L N 2.955 124.035 121.223 -0.238 0.000 2.456 19 L HA 0.021 4.361 4.340 -0.001 0.000 0.246 19 L C 1.364 178.146 176.870 -0.147 0.000 1.238 19 L CA -0.542 54.212 54.840 -0.142 0.000 0.826 19 L CB 0.204 42.201 42.059 -0.103 0.000 1.150 19 L HN 0.646 nan 8.230 nan 0.000 0.514 20 Q N 0.877 120.622 119.800 -0.091 0.000 2.020 20 Q HA -0.132 4.207 4.340 -0.001 0.000 0.198 20 Q C 1.314 177.269 176.000 -0.075 0.000 0.974 20 Q CA 1.533 57.292 55.803 -0.073 0.000 0.829 20 Q CB -0.603 28.107 28.738 -0.046 0.000 0.894 20 Q HN 0.760 nan 8.270 nan 0.000 0.433 21 N N 0.117 118.778 118.700 -0.066 0.000 2.601 21 N HA 0.063 4.803 4.740 -0.001 0.000 0.201 21 N C 0.826 176.294 175.510 -0.071 0.000 1.355 21 N CA 0.841 53.859 53.050 -0.054 0.000 0.880 21 N CB -0.018 38.448 38.487 -0.036 0.000 1.071 21 N HN 0.349 nan 8.380 nan 0.000 0.454 22 G N -0.790 107.941 108.800 -0.115 0.000 2.417 22 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.233 22 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.233 22 G C 0.484 175.242 174.900 -0.236 0.000 1.103 22 G CA 0.538 45.549 45.100 -0.148 0.000 0.647 22 G HN 0.972 nan 8.290 nan 0.000 0.512 23 S N 0.108 115.721 115.700 -0.144 0.000 2.598 23 S HA 0.576 5.046 4.470 -0.001 0.000 0.256 23 S C 0.074 174.531 174.600 -0.238 0.000 1.350 23 S CA 0.238 58.390 58.200 -0.080 0.000 0.984 23 S CB 0.801 64.003 63.200 0.003 0.000 0.930 23 S HN 0.662 nan 8.310 nan 0.000 0.577 24 Y N -0.888 119.422 120.300 0.015 0.000 2.587 24 Y HA 0.713 5.263 4.550 -0.001 0.000 0.337 24 Y C -0.208 175.728 175.900 0.059 0.000 1.065 24 Y CA -1.198 56.922 58.100 0.033 0.000 1.126 24 Y CB 1.379 39.853 38.460 0.023 0.000 1.279 24 Y HN 0.615 nan 8.280 nan 0.000 0.489 25 L N 2.625 123.997 121.223 0.249 0.000 2.356 25 L HA 0.575 4.915 4.340 -0.001 0.000 0.277 25 L C -1.885 175.154 176.870 0.281 0.000 0.996 25 L CA -0.840 54.114 54.840 0.190 0.000 0.822 25 L CB 1.043 43.163 42.059 0.103 0.000 1.256 25 L HN 0.524 nan 8.230 nan 0.000 0.413 26 F N 4.270 124.255 119.950 0.058 0.000 2.671 26 F HA 0.378 4.905 4.527 -0.001 0.000 0.332 26 F C 0.250 176.056 175.800 0.011 0.000 1.189 26 F CA -0.471 57.550 58.000 0.034 0.000 0.988 26 F CB 0.904 39.916 39.000 0.020 0.000 1.258 26 F HN 0.770 nan 8.300 nan 0.000 0.471 27 E N 4.412 124.306 120.200 -0.510 0.000 2.297 27 E HA -0.250 4.099 4.350 -0.001 0.000 0.228 27 E C 1.200 177.672 176.600 -0.213 0.000 1.213 27 E CA 0.999 57.120 56.400 -0.466 0.000 0.712 27 E CB -1.191 28.056 29.700 -0.756 0.000 1.202 27 E HN 1.355 nan 8.360 nan 0.000 0.376 28 G N -0.504 108.233 108.800 -0.105 0.000 2.328 28 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.256 28 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.256 28 G C 0.272 175.171 174.900 -0.001 0.000 1.014 28 G CA 0.492 45.564 45.100 -0.046 0.000 0.620 28 G HN 0.407 nan 8.290 nan 0.000 0.530 29 L N 0.968 122.204 121.223 0.022 0.000 2.380 29 L HA 0.744 5.084 4.340 -0.001 0.000 0.273 29 L C 0.224 177.174 176.870 0.132 0.000 1.138 29 L CA -0.787 54.107 54.840 0.090 0.000 0.832 29 L CB 1.159 43.313 42.059 0.159 0.000 1.124 29 L HN 0.339 nan 8.230 nan 0.000 0.454 30 L N 6.491 127.776 121.223 0.102 0.000 2.264 30 L HA 0.436 4.776 4.340 -0.001 0.000 0.287 30 L C -0.920 176.013 176.870 0.105 0.000 1.039 30 L CA -0.114 54.788 54.840 0.103 0.000 0.829 30 L CB 1.046 43.144 42.059 0.065 0.000 1.211 30 L HN 0.391 nan 8.230 nan 0.000 0.427 31 V N 8.294 128.290 119.914 0.135 0.000 2.372 31 V HA 0.308 4.428 4.120 -0.001 0.000 0.261 31 V C -1.829 174.333 176.094 0.114 0.000 1.055 31 V CA -1.469 60.891 62.300 0.100 0.000 0.930 31 V CB 0.473 32.328 31.823 0.053 0.000 1.031 31 V HN 0.715 nan 8.190 nan 0.000 0.479 32 P HA -0.024 nan 4.420 nan 0.000 0.266 32 P C 0.748 178.105 177.300 0.095 0.000 1.186 32 P CA 0.385 63.525 63.100 0.067 0.000 0.767 32 P CB 0.713 32.440 31.700 0.044 0.000 0.820 33 A N 3.503 126.377 122.820 0.091 0.000 1.933 33 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 33 A C 1.906 179.542 177.584 0.086 0.000 1.175 33 A CA 1.480 53.591 52.037 0.123 0.000 0.628 33 A CB -1.430 17.604 19.000 0.056 0.000 0.814 33 A HN 0.599 nan 8.150 nan 0.000 0.444 34 I N -0.562 120.037 120.570 0.049 0.000 2.567 34 I HA -0.150 4.020 4.170 -0.001 0.000 0.257 34 I C 1.634 177.767 176.117 0.026 0.000 1.184 34 I CA 1.164 62.483 61.300 0.031 0.000 1.451 34 I CB -0.147 37.866 38.000 0.022 0.000 1.089 34 I HN 0.302 nan 8.210 nan 0.000 0.441 35 L N -0.330 120.911 121.223 0.030 0.000 2.585 35 L HA 0.128 4.468 4.340 -0.001 0.000 0.226 35 L C 1.070 177.939 176.870 -0.001 0.000 1.113 35 L CA 0.268 55.118 54.840 0.016 0.000 0.876 35 L CB -0.713 41.353 42.059 0.012 0.000 1.072 35 L HN 0.269 nan 8.230 nan 0.000 0.468 36 T N -1.812 112.742 114.554 0.000 0.000 2.849 36 T HA 0.678 5.028 4.350 -0.001 0.000 0.284 36 T C 0.184 174.854 174.700 -0.049 0.000 1.004 36 T CA -0.222 61.843 62.100 -0.058 0.000 1.021 36 T CB 1.935 70.745 68.868 -0.096 0.000 1.013 36 T HN 0.148 nan 8.240 nan 0.000 0.527 37 G N -0.117 108.634 108.800 -0.082 0.000 2.655 37 G HA2 0.437 4.396 3.960 -0.001 0.000 0.296 37 G HA3 0.437 4.396 3.960 -0.001 0.000 0.296 37 G C -1.477 173.273 174.900 -0.249 0.000 1.485 37 G CA -0.870 44.125 45.100 -0.175 0.000 0.869 37 G HN 0.916 nan 8.290 nan 0.000 0.540 38 E N -0.469 119.533 120.200 -0.330 0.000 2.349 38 E HA 0.597 4.947 4.350 -0.001 0.000 0.262 38 E C -1.192 175.084 176.600 -0.540 0.000 1.088 38 E CA -0.419 55.810 56.400 -0.286 0.000 0.899 38 E CB 0.873 30.465 29.700 -0.180 0.000 1.044 38 E HN 0.418 nan 8.360 nan 0.000 0.420 39 Y N 0.660 120.750 120.300 -0.350 0.000 2.479 39 Y HA 0.118 4.668 4.550 -0.000 0.000 0.338 39 Y C 0.078 175.833 175.900 -0.242 0.000 1.055 39 Y CA -0.750 57.091 58.100 -0.432 0.000 1.023 39 Y CB 1.695 39.736 38.460 -0.699 0.000 1.287 39 Y HN 0.563 nan 8.280 nan 0.000 0.447 40 D N 0.900 121.283 120.400 -0.028 0.000 2.433 40 D HA 0.045 4.685 4.640 -0.001 0.000 0.211 40 D C -0.049 176.329 176.300 0.130 0.000 1.114 40 D CA 0.300 54.340 54.000 0.067 0.000 0.837 40 D CB 0.371 41.221 40.800 0.083 0.000 0.984 40 D HN 0.256 nan 8.370 nan 0.000 0.505 41 F N 0.961 120.969 119.950 0.096 0.000 2.631 41 F HA 0.722 5.249 4.527 -0.001 0.000 0.328 41 F C -0.897 174.878 175.800 -0.043 0.000 1.067 41 F CA -1.523 56.487 58.000 0.017 0.000 0.969 41 F CB 1.416 40.401 39.000 -0.025 0.000 1.332 41 F HN -0.145 nan 8.300 nan 0.000 0.490 42 R N 2.692 123.347 120.500 0.258 0.000 2.605 42 R HA 0.519 4.859 4.340 -0.001 0.000 0.291 42 R C -1.683 174.628 176.300 0.018 0.000 1.226 42 R CA -0.648 55.449 56.100 -0.006 0.000 0.981 42 R CB 0.653 30.947 30.300 -0.009 0.000 1.215 42 R HN 0.838 nan 8.270 nan 0.000 0.428 43 I N 3.831 124.317 120.570 -0.139 0.000 2.932 43 I HA -0.083 4.087 4.170 -0.001 0.000 0.295 43 I C 0.477 176.626 176.117 0.052 0.000 1.227 43 I CA 0.376 61.647 61.300 -0.048 0.000 1.429 43 I CB 0.284 38.280 38.000 -0.006 0.000 1.339 43 I HN 0.505 nan 8.210 nan 0.000 0.589 44 L N 6.562 127.826 121.223 0.068 0.000 2.335 44 L HA 0.329 4.668 4.340 -0.001 0.000 0.268 44 L C -1.655 175.291 176.870 0.126 0.000 1.016 44 L CA -1.510 53.379 54.840 0.082 0.000 0.805 44 L CB 0.960 43.045 42.059 0.042 0.000 1.311 44 L HN 0.308 nan 8.230 nan 0.000 0.456 45 P HA -0.166 nan 4.420 nan 0.000 0.215 45 P C 0.587 177.928 177.300 0.068 0.000 1.153 45 P CA 1.258 64.420 63.100 0.103 0.000 0.853 45 P CB 0.012 31.756 31.700 0.073 0.000 0.788 46 D N -1.768 118.661 120.400 0.048 0.000 2.350 46 D HA -0.129 4.511 4.640 -0.001 0.000 0.216 46 D C -0.328 175.988 176.300 0.025 0.000 0.968 46 D CA 0.409 54.427 54.000 0.030 0.000 0.894 46 D CB -1.063 39.749 40.800 0.020 0.000 0.909 46 D HN 0.076 nan 8.370 nan 0.000 0.520 47 D N -0.161 120.265 120.400 0.043 0.000 3.187 47 D HA -0.132 4.507 4.640 -0.001 0.000 0.244 47 D C -0.331 175.964 176.300 -0.008 0.000 1.114 47 D CA 1.065 55.089 54.000 0.039 0.000 0.920 47 D CB -1.632 39.189 40.800 0.034 0.000 0.970 47 D HN 0.512 nan 8.370 nan 0.000 0.418 48 S N -0.357 115.327 115.700 -0.025 0.000 2.971 48 S HA 0.718 5.188 4.470 -0.001 0.000 0.320 48 S C -0.293 174.232 174.600 -0.125 0.000 1.111 48 S CA -1.006 57.153 58.200 -0.070 0.000 0.870 48 S CB 2.422 65.596 63.200 -0.043 0.000 1.331 48 S HN 0.155 nan 8.310 nan 0.000 0.635 49 K N 1.153 121.463 120.400 -0.151 0.000 2.521 49 K HA 0.367 4.687 4.320 -0.001 0.000 0.248 49 K C -1.072 175.505 176.600 -0.037 0.000 0.978 49 K CA -0.191 55.977 56.287 -0.198 0.000 0.947 49 K CB 1.633 33.901 32.500 -0.387 0.000 1.165 49 K HN 0.574 nan 8.250 nan 0.000 0.445 50 Q N 2.798 122.618 119.800 0.033 0.000 2.241 50 Q HA 0.190 4.529 4.340 -0.001 0.000 0.254 50 Q C -0.795 175.264 176.000 0.098 0.000 0.917 50 Q CA -0.771 55.061 55.803 0.049 0.000 0.919 50 Q CB 0.913 29.672 28.738 0.035 0.000 1.237 50 Q HN 0.180 nan 8.270 nan 0.000 0.434 51 K N 0.999 121.445 120.400 0.076 0.000 2.440 51 K HA 0.286 4.606 4.320 -0.001 0.000 0.270 51 K C -0.927 175.714 176.600 0.069 0.000 0.980 51 K CA 0.145 56.483 56.287 0.084 0.000 0.953 51 K CB 0.784 33.316 32.500 0.054 0.000 0.925 51 K HN 0.392 nan 8.250 nan 0.000 0.497 52 V N 0.192 120.149 119.914 0.071 0.000 3.225 52 V HA 0.455 4.575 4.120 -0.001 0.000 0.293 52 V C -0.938 175.190 176.094 0.057 0.000 1.405 52 V CA -1.413 60.913 62.300 0.045 0.000 1.038 52 V CB 2.017 33.860 31.823 0.034 0.000 1.123 52 V HN 0.911 nan 8.190 nan 0.000 0.447 53 A N 1.554 124.396 122.820 0.035 0.000 2.555 53 A HA 0.351 4.671 4.320 -0.001 0.000 0.233 53 A C 0.428 178.073 177.584 0.101 0.000 1.060 53 A CA 0.173 52.238 52.037 0.048 0.000 0.759 53 A CB -0.251 18.762 19.000 0.022 0.000 0.995 53 A HN 0.808 nan 8.150 nan 0.000 0.506 54 R N 2.029 122.572 120.500 0.072 0.000 3.097 54 R HA 0.031 4.371 4.340 -0.001 0.000 0.212 54 R C 0.275 176.628 176.300 0.088 0.000 1.651 54 R CA 0.465 56.601 56.100 0.059 0.000 1.134 54 R CB -0.785 29.531 30.300 0.026 0.000 1.241 54 R HN 0.783 nan 8.270 nan 0.000 0.640 55 H N 1.456 120.513 119.070 -0.022 0.000 2.459 55 H HA 0.223 4.779 4.556 -0.000 0.000 0.332 55 H C -0.411 174.904 175.328 -0.021 0.000 1.094 55 H CA -1.299 54.727 56.048 -0.037 0.000 1.224 55 H CB 1.081 30.804 29.762 -0.066 0.000 1.449 55 H HN 0.230 nan 8.280 nan 0.000 0.484 56 I N 3.939 124.412 120.570 -0.161 0.000 2.471 56 I HA 0.171 4.341 4.170 -0.001 0.000 0.286 56 I C -0.180 175.742 176.117 -0.324 0.000 1.079 56 I CA 0.089 61.249 61.300 -0.233 0.000 1.398 56 I CB 0.062 37.932 38.000 -0.217 0.000 1.403 56 I HN 0.652 nan 8.210 nan 0.000 0.530 57 R N 4.563 124.906 120.500 -0.262 0.000 2.810 57 R HA 0.832 5.172 4.340 -0.001 0.000 0.245 57 R C -0.501 175.629 176.300 -0.283 0.000 1.168 57 R CA -1.060 54.842 56.100 -0.329 0.000 1.096 57 R CB 1.428 31.422 30.300 -0.510 0.000 1.259 57 R HN 0.802 nan 8.270 nan 0.000 0.518 58 G N -0.540 108.058 108.800 -0.337 0.000 2.744 58 G HA2 0.177 4.136 3.960 -0.001 0.000 0.286 58 G HA3 0.177 4.136 3.960 -0.001 0.000 0.286 58 G C -0.751 174.011 174.900 -0.230 0.000 1.497 58 G CA -0.438 44.484 45.100 -0.296 0.000 1.070 58 G HN 0.682 nan 8.290 nan 0.000 0.539 59 c N 4.941 123.466 118.600 -0.125 0.000 2.980 59 c HA 0.161 4.731 4.570 -0.001 0.000 0.486 59 c C 2.357 176.407 174.090 -0.067 0.000 1.258 59 c CA 0.199 56.480 56.329 -0.081 0.000 1.481 59 c CB -2.359 40.141 42.510 -0.016 0.000 1.742 59 c HN 0.731 nan 8.230 nan 0.000 0.617 60 V N -0.061 119.793 119.914 -0.099 0.000 2.594 60 V HA -0.147 3.973 4.120 -0.001 0.000 0.253 60 V C 2.211 178.300 176.094 -0.008 0.000 1.069 60 V CA 2.284 64.558 62.300 -0.043 0.000 1.082 60 V CB -1.651 30.153 31.823 -0.033 0.000 0.680 60 V HN 0.723 nan 8.190 nan 0.000 0.469 61 c N 0.441 119.030 118.600 -0.020 0.000 2.388 61 c HA -0.096 4.474 4.570 -0.001 0.000 0.299 61 c C 2.458 176.565 174.090 0.028 0.000 1.390 61 c CA 1.734 58.069 56.329 0.011 0.000 1.808 61 c CB -1.787 40.728 42.510 0.010 0.000 1.831 61 c HN 0.639 nan 8.230 nan 0.000 0.548 62 K N -0.326 120.086 120.400 0.020 0.000 2.372 62 K HA 0.277 4.596 4.320 -0.001 0.000 0.200 62 K C 0.922 177.539 176.600 0.028 0.000 1.022 62 K CA 0.225 56.529 56.287 0.027 0.000 1.125 62 K CB 0.253 32.767 32.500 0.024 0.000 0.855 62 K HN 0.486 nan 8.250 nan 0.000 0.524 63 L N -0.222 121.019 121.223 0.030 0.000 2.920 63 L HA 0.265 4.605 4.340 -0.001 0.000 0.257 63 L C -0.236 176.659 176.870 0.041 0.000 1.150 63 L CA -0.107 54.754 54.840 0.035 0.000 0.959 63 L CB 0.663 42.744 42.059 0.037 0.000 1.321 63 L HN -0.119 nan 8.230 nan 0.000 0.555 64 K N 1.060 121.485 120.400 0.043 0.000 2.584 64 K HA 0.257 4.577 4.320 -0.001 0.000 0.260 64 K C -2.801 173.829 176.600 0.050 0.000 0.949 64 K CA -1.141 55.173 56.287 0.046 0.000 0.888 64 K CB 2.264 34.793 32.500 0.047 0.000 1.330 64 K HN -0.344 nan 8.250 nan 0.000 0.432 65 P HA -0.029 nan 4.420 nan 0.000 0.264 65 P C -0.219 177.123 177.300 0.069 0.000 1.173 65 P CA -0.029 63.115 63.100 0.074 0.000 0.761 65 P CB 0.548 32.298 31.700 0.084 0.000 0.794 66 c N 1.980 120.632 118.600 0.087 0.000 2.668 66 c HA 0.620 5.190 4.570 -0.001 0.000 0.355 66 c C 0.031 174.192 174.090 0.118 0.000 1.277 66 c CA -0.319 56.056 56.329 0.076 0.000 1.787 66 c CB 1.907 44.454 42.510 0.061 0.000 2.233 66 c HN 0.423 nan 8.230 nan 0.000 0.495 67 V N 2.533 122.507 119.914 0.100 0.000 2.516 67 V HA 0.340 4.459 4.120 -0.001 0.000 0.271 67 V C -0.039 176.177 176.094 0.204 0.000 0.992 67 V CA -0.539 61.866 62.300 0.175 0.000 0.857 67 V CB 0.560 32.449 31.823 0.110 0.000 1.047 67 V HN 0.772 nan 8.190 nan 0.000 0.455 68 R N 2.728 123.359 120.500 0.218 0.000 2.561 68 R HA 0.129 4.469 4.340 -0.001 0.000 0.347 68 R C -1.052 175.406 176.300 0.264 0.000 0.916 68 R CA 0.413 56.569 56.100 0.093 0.000 1.063 68 R CB -0.075 30.050 30.300 -0.292 0.000 0.916 68 R HN 0.467 nan 8.270 nan 0.000 0.410 69 F N 1.444 121.386 119.950 -0.013 0.000 2.458 69 F HA 0.196 4.722 4.527 -0.001 0.000 0.330 69 F C 1.172 176.950 175.800 -0.037 0.000 1.082 69 F CA -1.294 56.706 58.000 -0.001 0.000 0.995 69 F CB 1.380 40.426 39.000 0.076 0.000 1.170 69 F HN 0.466 nan 8.300 nan 0.000 0.478 70 c N 0.038 118.588 118.600 -0.084 0.000 2.492 70 c HA 0.144 4.713 4.570 -0.001 0.000 0.279 70 c C 0.790 174.871 174.090 -0.015 0.000 1.335 70 c CA -0.296 55.976 56.329 -0.094 0.000 1.734 70 c CB -1.040 41.334 42.510 -0.227 0.000 2.027 70 c HN 0.709 nan 8.230 nan 0.000 0.496 71 c N -1.427 117.162 118.600 -0.017 0.000 3.119 71 c HA 0.550 5.120 4.570 -0.001 0.000 0.359 71 c C -2.267 171.897 174.090 0.123 0.000 1.486 71 c CA -1.266 55.068 56.329 0.008 0.000 1.556 71 c CB 0.325 42.812 42.510 -0.038 0.000 2.063 71 c HN 0.122 nan 8.230 nan 0.000 0.454 72 P HA -0.027 nan 4.420 nan 0.000 0.287 72 P C 0.683 178.182 177.300 0.331 0.000 1.282 72 P CA 0.489 63.519 63.100 -0.117 0.000 0.804 72 P CB 0.087 31.424 31.700 -0.606 0.000 1.323 73 H N -0.496 118.680 119.070 0.176 0.000 2.595 73 H HA 0.055 4.610 4.556 -0.000 0.000 0.265 73 H C 0.536 176.163 175.328 0.498 0.000 0.953 73 H CA 0.951 57.286 56.048 0.477 0.000 1.197 73 H CB -0.535 29.428 29.762 0.335 0.000 1.438 73 H HN 0.299 nan 8.280 nan 0.000 0.531 74 D N 0.023 120.290 120.400 -0.222 0.000 2.379 74 D HA -0.031 4.609 4.640 -0.001 0.000 0.208 74 D C -0.219 176.098 176.300 0.028 0.000 1.065 74 D CA -0.328 53.530 54.000 -0.236 0.000 0.848 74 D CB -0.482 40.124 40.800 -0.323 0.000 0.949 74 D HN 0.257 nan 8.370 nan 0.000 0.509 75 H N 1.050 120.113 119.070 -0.012 0.000 2.683 75 H HA 0.400 4.956 4.556 -0.000 0.000 0.339 75 H C -0.220 175.132 175.328 0.041 0.000 1.081 75 H CA -0.366 55.681 56.048 -0.000 0.000 1.432 75 H CB 1.510 31.278 29.762 0.010 0.000 1.462 75 H HN 0.094 nan 8.280 nan 0.000 0.557 76 I N 3.734 124.364 120.570 0.099 0.000 2.378 76 I HA 0.204 4.374 4.170 -0.001 0.000 0.291 76 I C -0.298 175.881 176.117 0.102 0.000 0.992 76 I CA -1.126 60.235 61.300 0.101 0.000 1.154 76 I CB 0.661 38.706 38.000 0.075 0.000 1.315 76 I HN 0.522 nan 8.210 nan 0.000 0.448 77 M N 7.987 127.605 119.600 0.029 0.000 2.249 77 M HA 0.120 4.599 4.480 -0.001 0.000 0.340 77 M C -0.632 175.687 176.300 0.032 0.000 1.166 77 M CA 0.929 56.228 55.300 -0.001 0.000 1.115 77 M CB 0.180 32.722 32.600 -0.096 0.000 1.606 77 M HN 0.515 nan 8.290 nan 0.000 0.448 78 D N 4.107 124.521 120.400 0.023 0.000 2.330 78 D HA 0.147 4.786 4.640 -0.001 0.000 0.249 78 D C -0.930 175.365 176.300 -0.008 0.000 1.306 78 D CA -0.001 53.980 54.000 -0.031 0.000 0.956 78 D CB 0.080 40.786 40.800 -0.157 0.000 1.261 78 D HN 0.833 nan 8.370 nan 0.000 0.544 79 N N 2.829 121.566 118.700 0.062 0.000 2.756 79 N HA -0.202 4.538 4.740 -0.001 0.000 0.248 79 N C 0.921 176.484 175.510 0.087 0.000 1.062 79 N CA 1.884 54.984 53.050 0.083 0.000 0.696 79 N CB -1.163 37.332 38.487 0.015 0.000 0.946 79 N HN 0.785 nan 8.380 nan 0.000 0.548 80 G N -2.258 106.632 108.800 0.150 0.000 2.196 80 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.268 80 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.268 80 G C 0.076 174.997 174.900 0.036 0.000 0.975 80 G CA 0.528 45.693 45.100 0.108 0.000 0.648 80 G HN 0.852 nan 8.290 nan 0.000 0.538 81 V N 1.008 120.938 119.914 0.027 0.000 2.370 81 V HA 0.398 4.518 4.120 -0.001 0.000 0.283 81 V C 1.128 177.256 176.094 0.058 0.000 1.023 81 V CA -0.886 61.430 62.300 0.027 0.000 0.857 81 V CB 1.464 33.288 31.823 0.002 0.000 0.985 81 V HN 0.375 nan 8.190 nan 0.000 0.443 82 c N 5.955 124.605 118.600 0.084 0.000 2.638 82 c HA 0.201 4.770 4.570 -0.001 0.000 0.410 82 c C -0.032 174.207 174.090 0.249 0.000 1.404 82 c CA -0.043 56.378 56.329 0.154 0.000 1.651 82 c CB -1.499 41.110 42.510 0.165 0.000 2.495 82 c HN 0.735 nan 8.230 nan 0.000 0.606 83 Y N 2.332 122.654 120.300 0.037 0.000 2.376 83 Y HA 0.414 4.964 4.550 -0.001 0.000 0.340 83 Y C -0.110 175.670 175.900 -0.199 0.000 0.965 83 Y CA -1.193 56.879 58.100 -0.047 0.000 1.078 83 Y CB 1.318 39.751 38.460 -0.045 0.000 1.193 83 Y HN 0.726 nan 8.280 nan 0.000 0.452 84 D N 3.374 123.403 120.400 -0.618 0.000 2.683 84 D HA 0.166 4.806 4.640 -0.001 0.000 0.309 84 D C -0.842 175.039 176.300 -0.699 0.000 1.238 84 D CA 0.032 53.542 54.000 -0.818 0.000 0.936 84 D CB -0.280 39.973 40.800 -0.911 0.000 1.001 84 D HN 0.492 nan 8.370 nan 0.000 0.505 85 N N 1.643 119.898 118.700 -0.742 0.000 2.536 85 N HA 0.157 4.897 4.740 -0.001 0.000 0.286 85 N C -0.953 174.381 175.510 -0.293 0.000 1.577 85 N CA -0.302 52.410 53.050 -0.562 0.000 0.883 85 N CB 0.237 38.237 38.487 -0.812 0.000 1.390 85 N HN 0.228 nan 8.380 nan 0.000 0.491 86 M N 1.618 121.073 119.600 -0.241 0.000 2.143 86 M HA 0.164 4.644 4.480 -0.001 0.000 0.348 86 M C 0.497 176.724 176.300 -0.121 0.000 1.375 86 M CA -0.202 55.009 55.300 -0.147 0.000 1.124 86 M CB 0.770 33.279 32.600 -0.152 0.000 1.669 86 M HN 0.345 nan 8.290 nan 0.000 0.469 87 S N 1.999 117.648 115.700 -0.085 0.000 2.600 87 S HA 0.099 4.568 4.470 -0.001 0.000 0.265 87 S C 0.765 175.331 174.600 -0.056 0.000 1.325 87 S CA -0.626 57.535 58.200 -0.065 0.000 1.002 87 S CB 0.882 64.056 63.200 -0.044 0.000 0.921 87 S HN 0.659 nan 8.310 nan 0.000 0.554 88 D N 0.493 120.867 120.400 -0.043 0.000 2.228 88 D HA -0.159 4.480 4.640 -0.001 0.000 0.203 88 D C 1.621 177.906 176.300 -0.025 0.000 0.988 88 D CA 1.536 55.517 54.000 -0.032 0.000 0.864 88 D CB -0.076 40.711 40.800 -0.022 0.000 0.928 88 D HN 0.857 nan 8.370 nan 0.000 0.469 89 E N 1.038 121.222 120.200 -0.025 0.000 2.028 89 E HA -0.156 4.194 4.350 -0.001 0.000 0.190 89 E C 1.772 178.357 176.600 -0.024 0.000 0.984 89 E CA 0.660 57.049 56.400 -0.018 0.000 0.800 89 E CB 0.196 29.888 29.700 -0.014 0.000 0.758 89 E HN 0.225 nan 8.360 nan 0.000 0.448 90 E N 0.759 120.938 120.200 -0.035 0.000 2.058 90 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 90 E C 2.305 178.862 176.600 -0.072 0.000 0.997 90 E CA 1.336 57.707 56.400 -0.048 0.000 0.801 90 E CB -0.166 29.502 29.700 -0.053 0.000 0.746 90 E HN 0.324 nan 8.360 nan 0.000 0.450 91 L N 0.392 121.567 121.223 -0.081 0.000 2.131 91 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 91 L C 2.286 179.133 176.870 -0.039 0.000 1.092 91 L CA 0.837 55.622 54.840 -0.091 0.000 0.759 91 L CB -0.375 41.640 42.059 -0.072 0.000 0.903 91 L HN 0.139 nan 8.230 nan 0.000 0.435 92 A N -0.797 122.012 122.820 -0.018 0.000 2.259 92 A HA -0.001 4.319 4.320 -0.001 0.000 0.208 92 A C 1.290 178.882 177.584 0.013 0.000 1.201 92 A CA 0.488 52.531 52.037 0.009 0.000 0.824 92 A CB -0.185 18.820 19.000 0.009 0.000 0.838 92 A HN 0.446 nan 8.150 nan 0.000 0.485 93 E N -0.189 120.008 120.200 -0.006 0.000 2.968 93 E HA 0.202 4.551 4.350 -0.001 0.000 0.202 93 E C -0.536 176.058 176.600 -0.010 0.000 0.979 93 E CA -0.186 56.214 56.400 0.000 0.000 1.192 93 E CB 0.659 30.356 29.700 -0.005 0.000 1.059 93 E HN 0.614 nan 8.360 nan 0.000 0.470 94 L N -0.636 120.572 121.223 -0.025 0.000 2.324 94 L HA 0.550 4.890 4.340 -0.001 0.000 0.274 94 L C -0.241 176.639 176.870 0.015 0.000 1.012 94 L CA -0.864 53.942 54.840 -0.057 0.000 0.859 94 L CB 1.045 42.966 42.059 -0.230 0.000 1.224 94 L HN -0.157 nan 8.230 nan 0.000 0.429 95 D N 7.288 127.727 120.400 0.066 0.000 2.899 95 D HA -0.040 4.599 4.640 -0.001 0.000 0.254 95 D C -1.453 174.958 176.300 0.185 0.000 1.320 95 D CA -0.657 53.445 54.000 0.169 0.000 0.929 95 D CB 1.162 42.025 40.800 0.106 0.000 1.148 95 D HN 0.521 nan 8.370 nan 0.000 0.571 96 P HA 0.036 nan 4.420 nan 0.000 0.249 96 P C -0.329 176.956 177.300 -0.026 0.000 1.229 96 P CA -0.076 63.066 63.100 0.070 0.000 0.788 96 P CB -0.017 31.641 31.700 -0.070 0.000 1.072 97 F N 0.490 120.506 119.950 0.109 0.000 2.420 97 F HA 0.405 4.932 4.527 -0.001 0.000 0.342 97 F C 0.830 176.693 175.800 0.105 0.000 1.113 97 F CA -1.146 56.924 58.000 0.116 0.000 1.059 97 F CB 0.817 39.875 39.000 0.097 0.000 1.128 97 F HN -0.314 nan 8.300 nan 0.000 0.475 98 L N 3.057 124.453 121.223 0.288 0.000 2.334 98 L HA 0.488 4.828 4.340 -0.001 0.000 0.270 98 L C -0.306 176.672 176.870 0.181 0.000 1.018 98 L CA -0.995 53.978 54.840 0.222 0.000 0.811 98 L CB 1.204 43.407 42.059 0.241 0.000 1.271 98 L HN 0.489 nan 8.230 nan 0.000 0.443 99 N N 1.704 120.469 118.700 0.108 0.000 2.422 99 N HA 0.379 5.119 4.740 -0.001 0.000 0.266 99 N C -0.904 174.628 175.510 0.038 0.000 1.007 99 N CA -0.221 52.859 53.050 0.050 0.000 0.941 99 N CB 2.111 40.577 38.487 -0.035 0.000 1.115 99 N HN 0.350 nan 8.380 nan 0.000 0.492 100 V N 0.235 120.186 119.914 0.063 0.000 2.540 100 V HA 0.567 4.687 4.120 -0.001 0.000 0.302 100 V C -0.027 176.098 176.094 0.051 0.000 1.035 100 V CA -0.555 61.781 62.300 0.060 0.000 0.873 100 V CB 1.680 33.580 31.823 0.129 0.000 0.992 100 V HN 0.501 nan 8.190 nan 0.000 0.428 101 T N 7.855 122.414 114.554 0.009 0.000 2.723 101 T HA 0.518 4.868 4.350 -0.001 0.000 0.297 101 T C 0.284 175.152 174.700 0.279 0.000 0.925 101 T CA -0.099 62.056 62.100 0.093 0.000 1.030 101 T CB 0.169 69.022 68.868 -0.025 0.000 0.905 101 T HN 0.663 nan 8.240 nan 0.000 0.502 102 L N 2.286 123.625 121.223 0.193 0.000 2.475 102 L HA 0.213 4.553 4.340 -0.001 0.000 0.250 102 L C 1.825 178.799 176.870 0.174 0.000 1.224 102 L CA -0.753 54.191 54.840 0.174 0.000 0.821 102 L CB 0.273 42.400 42.059 0.114 0.000 1.141 102 L HN 0.538 nan 8.230 nan 0.000 0.494 103 D N 0.807 121.271 120.400 0.106 0.000 2.133 103 D HA -0.198 4.441 4.640 -0.001 0.000 0.195 103 D C 1.300 177.633 176.300 0.056 0.000 0.997 103 D CA 2.042 56.075 54.000 0.054 0.000 0.840 103 D CB -0.227 40.590 40.800 0.028 0.000 0.947 103 D HN 0.757 nan 8.370 nan 0.000 0.452 104 D N -0.828 119.610 120.400 0.064 0.000 2.378 104 D HA 0.085 4.725 4.640 -0.001 0.000 0.227 104 D C 1.469 177.811 176.300 0.070 0.000 1.012 104 D CA 0.886 54.919 54.000 0.055 0.000 0.905 104 D CB -0.206 40.622 40.800 0.047 0.000 0.895 104 D HN 0.239 nan 8.370 nan 0.000 0.532 105 G N -0.334 108.529 108.800 0.105 0.000 2.179 105 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.260 105 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.260 105 G C 0.442 175.402 174.900 0.100 0.000 0.977 105 G CA 0.485 45.660 45.100 0.124 0.000 0.641 105 G HN 0.864 nan 8.290 nan 0.000 0.533 106 S N -1.062 114.687 115.700 0.083 0.000 2.713 106 S HA 0.805 5.275 4.470 -0.001 0.000 0.283 106 S C -0.061 174.575 174.600 0.060 0.000 1.161 106 S CA -0.352 57.884 58.200 0.060 0.000 0.999 106 S CB 2.742 65.971 63.200 0.048 0.000 1.039 106 S HN 0.951 nan 8.310 nan 0.000 0.548 107 V N 1.568 121.505 119.914 0.038 0.000 2.435 107 V HA 0.710 4.830 4.120 -0.001 0.000 0.290 107 V C 0.069 176.186 176.094 0.038 0.000 1.030 107 V CA -0.483 61.835 62.300 0.029 0.000 0.881 107 V CB 1.415 33.236 31.823 -0.003 0.000 0.983 107 V HN 0.998 nan 8.190 nan 0.000 0.445 108 S N 4.360 120.093 115.700 0.055 0.000 2.521 108 S HA 0.573 5.043 4.470 -0.001 0.000 0.295 108 S C -0.477 174.180 174.600 0.095 0.000 1.098 108 S CA -0.850 57.392 58.200 0.070 0.000 0.999 108 S CB 1.312 64.560 63.200 0.080 0.000 1.034 108 S HN 0.781 nan 8.310 nan 0.000 0.483 109 R N 3.283 123.847 120.500 0.108 0.000 2.347 109 R HA 0.371 4.711 4.340 -0.001 0.000 0.304 109 R C -0.689 175.775 176.300 0.274 0.000 1.072 109 R CA -0.250 55.956 56.100 0.175 0.000 0.980 109 R CB 0.304 30.673 30.300 0.115 0.000 0.986 109 R HN 0.534 nan 8.270 nan 0.000 0.448 110 R N 3.258 123.943 120.500 0.309 0.000 2.532 110 R HA 0.122 4.462 4.340 -0.001 0.000 0.297 110 R C -0.921 175.489 176.300 0.183 0.000 0.984 110 R CA -1.145 55.109 56.100 0.256 0.000 0.884 110 R CB 1.347 31.750 30.300 0.171 0.000 1.182 110 R HN 0.702 nan 8.270 nan 0.000 0.442 111 H N 2.430 121.458 119.070 -0.071 0.000 3.094 111 H HA -0.091 4.465 4.556 -0.001 0.000 0.320 111 H C 1.204 176.442 175.328 -0.152 0.000 1.000 111 H CA 0.513 56.329 56.048 -0.387 0.000 1.413 111 H CB 0.391 29.923 29.762 -0.383 0.000 1.405 111 H HN 0.633 nan 8.280 nan 0.000 0.586 112 F N 3.375 123.073 119.950 -0.420 0.000 2.171 112 F HA -0.050 4.477 4.527 -0.001 0.000 0.300 112 F C 1.904 177.643 175.800 -0.102 0.000 1.090 112 F CA 1.414 59.320 58.000 -0.158 0.000 1.293 112 F CB -0.010 38.949 39.000 -0.068 0.000 1.013 112 F HN 0.424 nan 8.300 nan 0.000 0.486 113 K N -0.458 119.266 120.400 -1.127 0.000 2.367 113 K HA 0.086 4.406 4.320 -0.001 0.000 0.195 113 K C 1.148 177.592 176.600 -0.260 0.000 1.060 113 K CA 0.280 56.120 56.287 -0.744 0.000 1.022 113 K CB 0.102 31.947 32.500 -1.092 0.000 0.894 113 K HN 0.165 nan 8.250 nan 0.000 0.540 114 N N 1.165 119.845 118.700 -0.034 0.000 2.428 114 N HA -0.035 4.704 4.740 -0.001 0.000 0.181 114 N C 0.749 176.196 175.510 -0.105 0.000 1.028 114 N CA 0.902 53.842 53.050 -0.184 0.000 0.877 114 N CB 0.244 38.452 38.487 -0.466 0.000 1.064 114 N HN 0.237 nan 8.380 nan 0.000 0.434 115 E N 0.383 120.563 120.200 -0.033 0.000 2.481 115 E HA 0.144 4.494 4.350 -0.001 0.000 0.195 115 E C 0.277 176.882 176.600 0.007 0.000 1.047 115 E CA 0.331 56.732 56.400 0.002 0.000 0.867 115 E CB 0.521 30.254 29.700 0.054 0.000 0.858 115 E HN 0.251 nan 8.360 nan 0.000 0.513 116 L N -0.031 121.181 121.223 -0.018 0.000 2.194 116 L HA 0.540 4.879 4.340 -0.001 0.000 0.248 116 L C -0.337 176.507 176.870 -0.044 0.000 1.071 116 L CA -1.187 53.648 54.840 -0.009 0.000 0.901 116 L CB 1.507 43.575 42.059 0.016 0.000 1.497 116 L HN -0.097 nan 8.230 nan 0.000 0.442 117 I N 1.336 121.893 120.570 -0.021 0.000 2.382 117 I HA 0.223 4.393 4.170 -0.001 0.000 0.285 117 I C -0.526 175.564 176.117 -0.045 0.000 1.007 117 I CA -0.667 60.622 61.300 -0.019 0.000 1.142 117 I CB 1.943 39.963 38.000 0.035 0.000 1.289 117 I HN 0.138 nan 8.210 nan 0.000 0.453 118 V N 7.296 127.158 119.914 -0.088 0.000 2.397 118 V HA 0.060 4.180 4.120 -0.001 0.000 0.262 118 V C 0.339 176.454 176.094 0.035 0.000 1.047 118 V CA -0.176 62.036 62.300 -0.146 0.000 1.003 118 V CB 0.203 31.887 31.823 -0.232 0.000 1.037 118 V HN 0.685 nan 8.190 nan 0.000 0.480 119 Q N 5.884 125.681 119.800 -0.005 0.000 2.296 119 Q HA 0.243 4.583 4.340 -0.001 0.000 0.257 119 Q C 0.360 176.409 176.000 0.081 0.000 0.942 119 Q CA -0.336 55.439 55.803 -0.046 0.000 0.939 119 Q CB 1.322 29.992 28.738 -0.113 0.000 1.198 119 Q HN 0.976 nan 8.270 nan 0.000 0.429 120 W N 2.713 123.992 121.300 -0.036 0.000 2.741 120 W HA 0.116 4.776 4.660 -0.000 0.000 0.317 120 W C 0.171 176.650 176.519 -0.067 0.000 1.029 120 W CA 0.084 57.428 57.345 -0.002 0.000 1.511 120 W CB 0.026 29.499 29.460 0.021 0.000 1.025 120 W HN 0.604 nan 8.180 nan 0.000 0.554 121 D N 2.026 122.020 120.400 -0.677 0.000 2.349 121 D HA 0.046 4.686 4.640 -0.001 0.000 0.224 121 D C 0.511 176.595 176.300 -0.360 0.000 1.029 121 D CA 0.170 53.827 54.000 -0.573 0.000 0.879 121 D CB -0.522 39.754 40.800 -0.874 0.000 0.906 121 D HN 0.101 nan 8.370 nan 0.000 0.528 122 L N 1.912 122.926 121.223 -0.348 0.000 2.416 122 L HA 0.252 4.592 4.340 -0.001 0.000 0.272 122 L C -1.724 175.014 176.870 -0.221 0.000 1.161 122 L CA -1.766 52.827 54.840 -0.412 0.000 0.845 122 L CB 0.114 41.888 42.059 -0.474 0.000 1.119 122 L HN -0.101 nan 8.230 nan 0.000 0.464 123 P HA -0.035 nan 4.420 nan 0.000 0.266 123 P C -0.284 177.046 177.300 0.051 0.000 1.195 123 P CA -0.532 62.552 63.100 -0.026 0.000 0.768 123 P CB 0.690 32.408 31.700 0.030 0.000 0.838 124 M N 5.964 125.588 119.600 0.040 0.000 2.245 124 M HA 0.002 4.482 4.480 -0.001 0.000 0.335 124 M C -1.414 174.930 176.300 0.073 0.000 1.155 124 M CA -1.066 54.257 55.300 0.037 0.000 1.055 124 M CB -0.103 32.511 32.600 0.023 0.000 1.670 124 M HN 0.265 nan 8.290 nan 0.000 0.447 125 P HA 0.049 nan 4.420 nan 0.000 0.230 125 P C -0.707 176.613 177.300 0.033 0.000 1.158 125 P CA 0.607 63.735 63.100 0.046 0.000 0.769 125 P CB -0.388 31.306 31.700 -0.010 0.000 0.807 126 c N -3.480 115.138 118.600 0.030 0.000 2.885 126 c HA 0.346 4.916 4.570 -0.001 0.000 0.343 126 c C -1.248 172.860 174.090 0.029 0.000 1.168 126 c CA -1.593 54.755 56.329 0.032 0.000 1.106 126 c CB -0.253 42.275 42.510 0.031 0.000 1.362 126 c HN 0.150 nan 8.230 nan 0.000 0.514 127 D N 0.523 120.943 120.400 0.032 0.000 2.302 127 D HA 0.496 5.136 4.640 -0.001 0.000 0.248 127 D C 0.921 177.243 176.300 0.036 0.000 1.094 127 D CA 1.855 55.874 54.000 0.031 0.000 0.897 127 D CB 1.010 41.827 40.800 0.028 0.000 1.200 127 D HN 2.497 nan 8.370 nan 0.000 0.429 128 G N 3.280 112.103 108.800 0.038 0.000 2.502 128 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.273 128 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.273 128 G C -0.173 174.765 174.900 0.062 0.000 1.021 128 G CA 0.182 45.309 45.100 0.045 0.000 1.333 128 G HN 0.484 nan 8.290 nan 0.000 0.508 129 M N 0.875 120.515 119.600 0.067 0.000 2.423 129 M HA 0.670 5.150 4.480 -0.001 0.000 0.335 129 M C 0.460 176.787 176.300 0.046 0.000 1.177 129 M CA -0.999 54.330 55.300 0.049 0.000 1.038 129 M CB 1.493 34.116 32.600 0.038 0.000 1.641 129 M HN 0.512 nan 8.290 nan 0.000 0.455 130 F N 1.875 121.772 119.950 -0.089 0.000 2.391 130 F HA 0.579 5.105 4.527 -0.001 0.000 0.359 130 F C -0.385 175.216 175.800 -0.332 0.000 1.122 130 F CA -1.373 56.477 58.000 -0.251 0.000 1.120 130 F CB -0.134 38.728 39.000 -0.229 0.000 1.142 130 F HN 0.522 nan 8.300 nan 0.000 0.483 131 Y N 3.291 123.368 120.300 -0.372 0.000 2.220 131 Y HA 0.658 5.207 4.550 -0.001 0.000 0.347 131 Y C -0.927 174.843 175.900 -0.217 0.000 1.311 131 Y CA -2.127 55.527 58.100 -0.744 0.000 1.593 131 Y CB 0.091 37.988 38.460 -0.938 0.000 1.419 131 Y HN 0.631 nan 8.280 nan 0.000 0.614 132 L N 0.780 122.145 121.223 0.236 0.000 2.354 132 L HA 0.378 4.718 4.340 -0.001 0.000 0.264 132 L C -1.017 176.118 176.870 0.442 0.000 1.008 132 L CA -0.905 54.124 54.840 0.314 0.000 0.819 132 L CB 2.070 44.262 42.059 0.222 0.000 1.339 132 L HN 0.726 nan 8.230 nan 0.000 0.420 133 D N 0.989 121.619 120.400 0.385 0.000 2.405 133 D HA 0.096 4.735 4.640 -0.001 0.000 0.264 133 D C 0.473 176.909 176.300 0.226 0.000 1.240 133 D CA -0.334 53.910 54.000 0.408 0.000 0.893 133 D CB 0.786 41.862 40.800 0.459 0.000 1.198 133 D HN 0.621 nan 8.370 nan 0.000 0.514 134 N N 2.444 121.255 118.700 0.186 0.000 2.314 134 N HA -0.261 4.479 4.740 -0.001 0.000 0.191 134 N C 1.403 176.924 175.510 0.020 0.000 1.007 134 N CA 0.971 54.061 53.050 0.067 0.000 0.883 134 N CB -0.413 38.055 38.487 -0.033 0.000 0.969 134 N HN 0.360 nan 8.380 nan 0.000 0.441 135 R N -0.082 120.439 120.500 0.035 0.000 2.170 135 R HA -0.027 4.313 4.340 -0.001 0.000 0.242 135 R C -0.158 176.155 176.300 0.022 0.000 1.145 135 R CA 0.951 57.061 56.100 0.015 0.000 0.984 135 R CB -0.306 30.013 30.300 0.031 0.000 0.869 135 R HN 0.390 nan 8.270 nan 0.000 0.455 136 E N 0.947 121.170 120.200 0.039 0.000 2.174 136 E HA -0.012 4.338 4.350 -0.001 0.000 0.282 136 E C 0.656 177.256 176.600 0.001 0.000 0.992 136 E CA -0.111 56.298 56.400 0.016 0.000 0.803 136 E CB 1.282 30.990 29.700 0.015 0.000 1.090 136 E HN 0.320 nan 8.360 nan 0.000 0.396 137 E N 2.501 122.698 120.200 -0.004 0.000 2.208 137 E HA -0.349 4.001 4.350 -0.001 0.000 0.202 137 E C 0.765 177.371 176.600 0.010 0.000 1.014 137 E CA 1.609 58.015 56.400 0.011 0.000 0.819 137 E CB -0.078 29.635 29.700 0.022 0.000 0.735 137 E HN 0.349 nan 8.360 nan 0.000 0.469 138 Q N 0.953 120.709 119.800 -0.073 0.000 2.123 138 Q HA -0.068 4.272 4.340 -0.001 0.000 0.199 138 Q C 1.037 176.975 176.000 -0.104 0.000 0.966 138 Q CA 1.582 57.249 55.803 -0.227 0.000 0.845 138 Q CB 0.026 28.437 28.738 -0.546 0.000 0.907 138 Q HN 0.289 nan 8.270 nan 0.000 0.439 139 D N 0.308 120.693 120.400 -0.025 0.000 2.324 139 D HA 0.015 4.654 4.640 -0.001 0.000 0.235 139 D C -0.385 175.988 176.300 0.122 0.000 1.095 139 D CA 0.156 54.210 54.000 0.090 0.000 0.871 139 D CB 0.205 41.086 40.800 0.135 0.000 0.906 139 D HN -0.029 nan 8.370 nan 0.000 0.522 140 K N 0.880 121.293 120.400 0.022 0.000 2.355 140 K HA 0.207 4.526 4.320 -0.001 0.000 0.270 140 K C -0.024 176.354 176.600 -0.370 0.000 1.003 140 K CA -0.069 56.120 56.287 -0.162 0.000 0.957 140 K CB 0.567 32.999 32.500 -0.113 0.000 0.939 140 K HN 0.197 nan 8.250 nan 0.000 0.482 141 Y N -2.727 117.145 120.300 -0.714 0.000 2.764 141 Y HA 0.487 5.037 4.550 -0.001 0.000 0.331 141 Y C -1.135 174.255 175.900 -0.850 0.000 1.280 141 Y CA -1.090 56.477 58.100 -0.888 0.000 1.065 141 Y CB 1.279 39.433 38.460 -0.510 0.000 1.319 141 Y HN 0.310 nan 8.280 nan 0.000 0.453 142 T N 3.331 117.538 114.554 -0.578 0.000 2.965 142 T HA 0.434 4.784 4.350 -0.001 0.000 0.306 142 T C -1.866 172.537 174.700 -0.494 0.000 0.991 142 T CA -0.340 61.446 62.100 -0.523 0.000 1.001 142 T CB 0.935 69.564 68.868 -0.400 0.000 0.984 142 T HN 0.766 nan 8.240 nan 0.000 0.446 143 L N 5.011 126.076 121.223 -0.264 0.000 2.262 143 L HA 0.674 5.014 4.340 -0.001 0.000 0.288 143 L C -1.067 175.734 176.870 -0.116 0.000 1.035 143 L CA -0.463 54.309 54.840 -0.113 0.000 0.820 143 L CB -0.390 41.794 42.059 0.208 0.000 1.204 143 L HN 0.462 nan 8.230 nan 0.000 0.424 144 F N 2.387 122.394 119.950 0.094 0.000 2.378 144 F HA 0.229 4.756 4.527 -0.000 0.000 0.319 144 F C 1.719 177.593 175.800 0.124 0.000 1.155 144 F CA 0.098 58.159 58.000 0.101 0.000 1.157 144 F CB 0.653 39.705 39.000 0.086 0.000 1.252 144 F HN 0.667 nan 8.300 nan 0.000 0.550 145 E N 0.927 121.327 120.200 0.333 0.000 2.110 145 E HA -0.255 4.095 4.350 -0.001 0.000 0.193 145 E C 1.527 178.249 176.600 0.203 0.000 0.988 145 E CA 1.742 58.276 56.400 0.222 0.000 0.804 145 E CB -0.127 29.675 29.700 0.171 0.000 0.745 145 E HN 0.747 nan 8.360 nan 0.000 0.458 146 N N -0.652 118.166 118.700 0.198 0.000 2.573 146 N HA -0.013 4.727 4.740 -0.001 0.000 0.187 146 N C 1.244 176.873 175.510 0.199 0.000 1.107 146 N CA 1.104 54.243 53.050 0.149 0.000 0.918 146 N CB 0.178 38.713 38.487 0.079 0.000 0.966 146 N HN 0.288 nan 8.380 nan 0.000 0.448 147 G N -1.865 107.105 108.800 0.284 0.000 2.176 147 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.232 147 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.232 147 G C 0.018 175.175 174.900 0.429 0.000 0.986 147 G CA 0.234 45.554 45.100 0.367 0.000 0.643 147 G HN 0.407 nan 8.290 nan 0.000 0.522 148 T N 1.701 116.474 114.554 0.365 0.000 2.750 148 T HA 0.377 4.727 4.350 -0.001 0.000 0.286 148 T C -0.147 174.779 174.700 0.377 0.000 0.911 148 T CA 0.070 62.384 62.100 0.357 0.000 1.130 148 T CB 0.189 69.209 68.868 0.254 0.000 0.873 148 T HN 0.378 nan 8.240 nan 0.000 0.536 149 F N 6.151 126.139 119.950 0.063 0.000 2.421 149 F HA 0.499 5.025 4.527 -0.001 0.000 0.358 149 F C -0.562 175.327 175.800 0.149 0.000 1.115 149 F CA -1.241 56.648 58.000 -0.185 0.000 1.160 149 F CB 0.198 38.631 39.000 -0.946 0.000 1.123 149 F HN 0.402 nan 8.300 nan 0.000 0.508 150 F N 7.534 127.171 119.950 -0.521 0.000 2.469 150 F HA 0.584 5.111 4.527 -0.000 0.000 0.332 150 F C -0.816 174.809 175.800 -0.292 0.000 1.103 150 F CA -1.422 56.479 58.000 -0.164 0.000 0.979 150 F CB 1.097 40.137 39.000 0.067 0.000 1.137 150 F HN 0.478 nan 8.300 nan 0.000 0.463 151 R N 4.216 124.736 120.500 0.034 0.000 2.460 151 R HA 0.291 4.631 4.340 -0.001 0.000 0.303 151 R C 0.704 176.841 176.300 -0.270 0.000 0.968 151 R CA -0.409 55.672 56.100 -0.032 0.000 0.889 151 R CB 0.940 31.440 30.300 0.333 0.000 1.123 151 R HN 0.898 nan 8.270 nan 0.000 0.455 152 H N 2.609 121.478 119.070 -0.335 0.000 2.448 152 H HA -0.090 4.465 4.556 -0.001 0.000 0.292 152 H C 1.192 176.506 175.328 -0.024 0.000 1.035 152 H CA 0.502 56.356 56.048 -0.322 0.000 1.349 152 H CB 0.252 29.881 29.762 -0.221 0.000 1.425 152 H HN 0.516 nan 8.280 nan 0.000 0.539 153 F N 2.811 122.799 119.950 0.065 0.000 2.026 153 F HA -0.215 4.312 4.527 -0.001 0.000 0.296 153 F C 1.532 177.372 175.800 0.066 0.000 1.133 153 F CA 1.728 59.766 58.000 0.063 0.000 1.188 153 F CB -0.208 38.834 39.000 0.069 0.000 0.968 153 F HN 0.185 nan 8.300 nan 0.000 0.476 154 D N -0.481 119.922 120.400 0.005 0.000 2.643 154 D HA 0.066 4.706 4.640 -0.001 0.000 0.244 154 D C -0.079 176.276 176.300 0.092 0.000 1.257 154 D CA -0.364 53.584 54.000 -0.087 0.000 0.831 154 D CB -0.845 39.924 40.800 -0.052 0.000 1.043 154 D HN 0.308 nan 8.370 nan 0.000 0.488 155 R N 0.055 120.653 120.500 0.165 0.000 2.828 155 R HA -0.143 4.197 4.340 -0.001 0.000 0.233 155 R C -0.134 176.448 176.300 0.471 0.000 0.821 155 R CA 0.751 57.117 56.100 0.443 0.000 0.563 155 R CB -1.834 28.657 30.300 0.318 0.000 1.117 155 R HN 0.376 nan 8.270 nan 0.000 0.508 156 V N -2.243 117.967 119.914 0.492 0.000 2.540 156 V HA 0.537 4.657 4.120 -0.001 0.000 0.302 156 V C 0.408 176.766 176.094 0.440 0.000 1.035 156 V CA -0.775 61.738 62.300 0.355 0.000 0.873 156 V CB 2.322 34.305 31.823 0.266 0.000 0.992 156 V HN 0.169 nan 8.190 nan 0.000 0.428 157 T N 6.771 121.483 114.554 0.263 0.000 2.837 157 T HA 0.697 5.047 4.350 -0.001 0.000 0.285 157 T C -0.257 174.592 174.700 0.248 0.000 0.984 157 T CA -0.218 62.026 62.100 0.240 0.000 1.049 157 T CB 0.990 69.894 68.868 0.061 0.000 0.947 157 T HN 0.654 nan 8.240 nan 0.000 0.472 158 L N 3.086 124.505 121.223 0.327 0.000 2.346 158 L HA 0.570 4.910 4.340 -0.001 0.000 0.276 158 L C 0.468 177.533 176.870 0.325 0.000 1.006 158 L CA -0.981 54.042 54.840 0.305 0.000 0.817 158 L CB 1.821 44.090 42.059 0.350 0.000 1.272 158 L HN 0.378 nan 8.230 nan 0.000 0.421 159 R N 1.578 122.205 120.500 0.213 0.000 2.404 159 R HA 0.248 4.588 4.340 -0.001 0.000 0.291 159 R C 0.689 177.065 176.300 0.126 0.000 1.025 159 R CA -0.704 55.495 56.100 0.165 0.000 0.991 159 R CB 1.390 31.713 30.300 0.038 0.000 1.053 159 R HN 0.505 nan 8.270 nan 0.000 0.479 160 K N 1.618 122.086 120.400 0.113 0.000 2.521 160 K HA -0.254 4.066 4.320 -0.001 0.000 0.198 160 K C 1.393 177.806 176.600 -0.312 0.000 1.046 160 K CA 1.329 57.534 56.287 -0.137 0.000 0.931 160 K CB -0.025 32.470 32.500 -0.009 0.000 0.764 160 K HN 0.397 nan 8.250 nan 0.000 0.487 161 R N 0.681 120.837 120.500 -0.573 0.000 2.127 161 R HA -0.052 4.288 4.340 -0.001 0.000 0.217 161 R C 1.371 177.498 176.300 -0.288 0.000 1.074 161 R CA 0.867 56.381 56.100 -0.975 0.000 0.991 161 R CB 0.170 29.949 30.300 -0.870 0.000 0.895 161 R HN 0.306 nan 8.270 nan 0.000 0.450 162 E N -0.774 119.340 120.200 -0.143 0.000 2.489 162 E HA -0.024 4.325 4.350 -0.001 0.000 0.193 162 E C -0.528 176.081 176.600 0.015 0.000 1.057 162 E CA 0.238 56.626 56.400 -0.021 0.000 0.866 162 E CB 0.426 30.154 29.700 0.046 0.000 0.916 162 E HN 0.263 nan 8.360 nan 0.000 0.500 163 Y N -1.144 119.093 120.300 -0.106 0.000 2.670 163 Y HA 0.550 5.099 4.550 -0.001 0.000 0.334 163 Y C -1.304 174.537 175.900 -0.099 0.000 1.185 163 Y CA -2.124 55.850 58.100 -0.211 0.000 1.053 163 Y CB 1.095 39.279 38.460 -0.460 0.000 1.298 163 Y HN -0.028 nan 8.280 nan 0.000 0.459 164 c N 1.396 119.911 118.600 -0.142 0.000 3.199 164 c HA 0.751 5.320 4.570 -0.001 0.000 0.392 164 c C -1.345 172.751 174.090 0.011 0.000 1.050 164 c CA -1.177 55.064 56.329 -0.145 0.000 1.222 164 c CB 0.381 42.796 42.510 -0.158 0.000 1.595 164 c HN 1.156 nan 8.230 nan 0.000 0.560 165 L N 2.132 123.396 121.223 0.069 0.000 2.416 165 L HA 0.866 5.206 4.340 -0.001 0.000 0.262 165 L C -0.012 176.550 176.870 -0.514 0.000 1.093 165 L CA -0.014 54.805 54.840 -0.035 0.000 0.801 165 L CB 1.256 43.417 42.059 0.170 0.000 1.191 165 L HN 0.895 nan 8.230 nan 0.000 0.459 166 Q N -0.865 118.596 119.800 -0.565 0.000 2.721 166 Q HA 0.264 4.604 4.340 -0.001 0.000 0.282 166 Q C -1.495 174.217 176.000 -0.480 0.000 0.932 166 Q CA -0.592 54.707 55.803 -0.840 0.000 0.816 166 Q CB 1.099 29.449 28.738 -0.646 0.000 1.506 166 Q HN 0.517 nan 8.270 nan 0.000 0.399 167 H N 1.151 120.016 119.070 -0.342 0.000 2.929 167 H HA 0.494 5.049 4.556 -0.001 0.000 0.317 167 H C -0.698 174.593 175.328 -0.061 0.000 1.031 167 H CA 0.141 56.088 56.048 -0.169 0.000 1.466 167 H CB 0.605 30.263 29.762 -0.174 0.000 1.482 167 H HN 0.434 nan 8.280 nan 0.000 0.561 168 L N 2.968 124.292 121.223 0.167 0.000 2.410 168 L HA 0.313 4.653 4.340 -0.001 0.000 0.270 168 L C -0.471 176.495 176.870 0.159 0.000 0.983 168 L CA -0.636 54.266 54.840 0.102 0.000 0.822 168 L CB 1.892 43.965 42.059 0.024 0.000 1.285 168 L HN 0.541 nan 8.230 nan 0.000 0.409 169 T N 4.648 119.204 114.554 0.002 0.000 2.799 169 T HA 0.309 4.658 4.350 -0.001 0.000 0.296 169 T C -0.289 174.362 174.700 -0.081 0.000 0.947 169 T CA 0.385 62.504 62.100 0.032 0.000 1.141 169 T CB -0.123 68.735 68.868 -0.017 0.000 0.891 169 T HN 0.209 nan 8.240 nan 0.000 0.533 170 F N 1.084 120.977 119.950 -0.096 0.000 2.544 170 F HA 0.719 5.245 4.527 -0.001 0.000 0.378 170 F C 0.513 176.283 175.800 -0.050 0.000 1.112 170 F CA -1.535 56.408 58.000 -0.095 0.000 1.115 170 F CB 0.844 39.795 39.000 -0.082 0.000 1.436 170 F HN 0.474 nan 8.300 nan 0.000 0.496 171 A N 0.381 123.307 122.820 0.176 0.000 2.457 171 A HA 0.384 4.703 4.320 -0.001 0.000 0.283 171 A C -1.292 176.347 177.584 0.091 0.000 1.166 171 A CA -0.605 51.487 52.037 0.092 0.000 0.740 171 A CB 0.079 19.106 19.000 0.044 0.000 1.181 171 A HN 0.609 nan 8.150 nan 0.000 0.446 172 D N 2.889 123.330 120.400 0.068 0.000 2.801 172 D HA 0.337 4.977 4.640 -0.001 0.000 0.232 172 D C 1.561 177.881 176.300 0.032 0.000 1.128 172 D CA 1.675 55.702 54.000 0.045 0.000 1.003 172 D CB 0.269 41.086 40.800 0.028 0.000 1.110 172 D HN 1.024 nan 8.370 nan 0.000 0.477 173 G N 2.597 111.418 108.800 0.035 0.000 3.879 173 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.318 173 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.318 173 G C 0.938 175.849 174.900 0.019 0.000 1.344 173 G CA -0.069 45.045 45.100 0.024 0.000 1.024 173 G HN 0.450 nan 8.290 nan 0.000 0.681 174 N N 2.712 121.421 118.700 0.015 0.000 2.235 174 N HA 0.520 5.260 4.740 -0.001 0.000 0.209 174 N C 0.808 176.326 175.510 0.013 0.000 1.122 174 N CA 1.027 54.084 53.050 0.012 0.000 0.845 174 N CB 0.889 39.381 38.487 0.008 0.000 1.004 174 N HN 0.895 nan 8.380 nan 0.000 0.499 175 A N -0.212 122.618 122.820 0.017 0.000 3.837 175 A HA 0.773 5.093 4.320 -0.001 0.000 0.167 175 A C -0.304 177.295 177.584 0.025 0.000 0.997 175 A CA -0.339 51.709 52.037 0.018 0.000 0.865 175 A CB 1.104 20.114 19.000 0.016 0.000 1.484 175 A HN -0.001 nan 8.150 nan 0.000 0.688 176 T N 0.069 114.640 114.554 0.028 0.000 3.933 176 T HA 0.536 4.886 4.350 -0.001 0.000 0.357 176 T C -1.367 173.357 174.700 0.041 0.000 1.077 176 T CA 0.254 62.377 62.100 0.038 0.000 1.082 176 T CB 0.177 69.060 68.868 0.026 0.000 1.158 176 T HN 1.698 nan 8.240 nan 0.000 0.472 177 S N 4.787 120.527 115.700 0.067 0.000 2.548 177 S HA 0.834 5.304 4.470 -0.001 0.000 0.286 177 S C -0.775 173.879 174.600 0.089 0.000 1.098 177 S CA -0.922 57.307 58.200 0.049 0.000 0.930 177 S CB 1.397 64.605 63.200 0.013 0.000 1.070 177 S HN 0.693 nan 8.310 nan 0.000 0.480 178 I N 2.196 122.796 120.570 0.050 0.000 2.354 178 I HA 0.586 4.756 4.170 -0.001 0.000 0.292 178 I C 0.142 176.271 176.117 0.019 0.000 0.989 178 I CA -0.546 60.801 61.300 0.078 0.000 1.188 178 I CB 1.622 39.636 38.000 0.025 0.000 1.342 178 I HN 0.733 nan 8.210 nan 0.000 0.457 179 R N 6.809 127.317 120.500 0.012 0.000 2.651 179 R HA 0.548 4.888 4.340 -0.001 0.000 0.278 179 R C -1.304 175.018 176.300 0.038 0.000 1.010 179 R CA -0.732 55.326 56.100 -0.069 0.000 0.896 179 R CB 1.799 31.905 30.300 -0.323 0.000 1.211 179 R HN 0.566 nan 8.270 nan 0.000 0.456 180 I N 3.478 124.082 120.570 0.056 0.000 2.587 180 I HA 0.171 4.340 4.170 -0.001 0.000 0.284 180 I C 0.269 176.454 176.117 0.114 0.000 1.134 180 I CA 0.239 61.562 61.300 0.039 0.000 1.410 180 I CB 0.960 38.958 38.000 -0.002 0.000 1.392 180 I HN 0.631 nan 8.210 nan 0.000 0.545 181 A N 9.643 132.570 122.820 0.178 0.000 2.350 181 A HA 0.823 5.143 4.320 -0.001 0.000 0.324 181 A C -2.523 175.190 177.584 0.216 0.000 1.118 181 A CA -1.667 50.523 52.037 0.255 0.000 0.783 181 A CB 1.310 20.559 19.000 0.415 0.000 1.236 181 A HN 0.433 nan 8.150 nan 0.000 0.457 182 P HA 0.284 nan 4.420 nan 0.000 0.276 182 P C -1.077 176.212 177.300 -0.017 0.000 1.261 182 P CA 0.077 63.148 63.100 -0.048 0.000 0.800 182 P CB 0.613 32.063 31.700 -0.417 0.000 1.066 183 H N 0.677 119.575 119.070 -0.286 0.000 2.840 183 H HA 0.347 4.903 4.556 -0.001 0.000 0.340 183 H C -0.418 174.604 175.328 -0.511 0.000 1.004 183 H CA -0.544 55.305 56.048 -0.331 0.000 1.288 183 H CB 1.615 31.264 29.762 -0.190 0.000 1.607 183 H HN 0.389 nan 8.280 nan 0.000 0.522 184 N N 0.888 119.096 118.700 -0.820 0.000 2.432 184 N HA 0.280 5.020 4.740 -0.001 0.000 0.292 184 N C -0.773 174.311 175.510 -0.711 0.000 1.193 184 N CA -0.390 52.180 53.050 -0.800 0.000 0.878 184 N CB 1.402 39.368 38.487 -0.869 0.000 1.252 184 N HN 0.433 nan 8.380 nan 0.000 0.520 185 c N 1.438 119.906 118.600 -0.219 0.000 2.347 185 c HA 0.242 4.812 4.570 -0.001 0.000 0.353 185 c C 1.845 176.111 174.090 0.293 0.000 1.273 185 c CA -0.528 55.816 56.329 0.024 0.000 1.861 185 c CB -0.616 41.916 42.510 0.037 0.000 2.420 185 c HN 0.663 nan 8.230 nan 0.000 0.542 186 L N 4.886 126.363 121.223 0.423 0.000 2.610 186 L HA 0.133 4.473 4.340 -0.001 0.000 0.232 186 L C 1.076 178.046 176.870 0.166 0.000 1.149 186 L CA 1.482 56.535 54.840 0.354 0.000 0.872 186 L CB -0.652 41.520 42.059 0.188 0.000 0.992 186 L HN 0.816 nan 8.230 nan 0.000 0.447 187 I N -6.849 113.804 120.570 0.138 0.000 3.481 187 I HA 0.233 4.403 4.170 -0.001 0.000 0.267 187 I C 0.796 176.957 176.117 0.073 0.000 1.044 187 I CA -0.405 60.947 61.300 0.086 0.000 1.902 187 I CB -0.280 37.757 38.000 0.062 0.000 1.680 187 I HN -0.349 nan 8.210 nan 0.000 0.426 188 V N 0.000 119.950 119.914 0.060 0.000 2.409 188 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 188 V CA 0.000 62.327 62.300 0.045 0.000 1.235 188 V CB 0.000 31.845 31.823 0.036 0.000 1.184 188 V HN 0.000 nan 8.190 nan 0.000 0.556