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_C 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 -0.062 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 -0.056 0.000 2.919 2 I HA 0.005 4.164 4.170 -0.019 0.000 0.303 2 I C 0.817 176.965 176.117 0.053 0.000 1.221 2 I CA 0.024 61.333 61.300 0.015 0.000 1.444 2 I CB 0.087 38.147 38.000 0.099 0.000 1.331 2 I HN 0.303 nan 8.210 nan 0.000 0.572 3 L N 4.343 125.581 121.223 0.026 0.000 2.628 3 L HA -0.010 4.319 4.340 -0.019 0.000 0.292 3 L C 0.810 177.708 176.870 0.046 0.000 1.250 3 L CA -0.367 54.491 54.840 0.030 0.000 0.892 3 L CB -0.197 41.873 42.059 0.018 0.000 1.138 3 L HN 0.699 nan 8.230 nan 0.000 0.502 4 E N 0.652 120.879 120.200 0.046 0.000 2.186 4 E HA -0.292 4.047 4.350 -0.019 0.000 0.219 4 E C -0.172 176.465 176.600 0.062 0.000 1.380 4 E CA 0.829 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 0.844 119.495 118.600 0.086 0.000 2.322 5 c HA 0.306 4.865 4.570 -0.019 0.000 0.324 5 c C 0.164 174.338 174.090 0.140 0.000 1.284 5 c CA -1.019 55.368 56.329 0.095 0.000 1.606 5 c CB 1.000 43.565 42.510 0.092 0.000 2.251 5 c HN 0.365 nan 8.230 nan 0.000 0.502 6 D N 3.015 123.492 120.400 0.129 0.000 2.372 6 D HA 0.129 4.757 4.640 -0.019 0.000 0.243 6 D C 0.650 177.096 176.300 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 4.304 4.550 -0.020 0.000 0.266 7 Y C 1.557 177.543 175.900 0.143 0.000 1.133 7 Y CA 1.592 59.812 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 0.817 120.656 119.950 -0.185 0.000 2.457 8 F HA -0.213 4.302 4.527 -0.019 0.000 0.294 8 F C 1.188 176.833 175.800 -0.257 0.000 1.078 8 F CA 1.630 59.453 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 -0.611 119.760 120.400 -0.048 0.000 2.615 9 D HA 0.111 4.740 4.640 -0.019 0.000 0.236 9 D C 0.857 177.068 176.300 -0.148 0.000 1.233 9 D CA 0.265 54.231 54.000 -0.056 0.000 0.829 9 D CB -0.012 40.800 40.800 0.019 0.000 1.024 9 D HN 0.227 nan 8.370 nan 0.000 0.490 10 T N -3.292 111.073 114.554 -0.316 0.000 2.888 10 T HA 0.790 5.129 4.350 -0.019 0.000 0.288 10 T C -0.303 174.135 174.700 -0.438 0.000 1.063 10 T CA -0.739 61.141 62.100 -0.367 0.000 1.010 10 T CB 2.263 70.856 68.868 -0.458 0.000 1.214 10 T HN -0.210 nan 8.240 nan 0.000 0.533 11 V N 0.528 120.186 119.914 -0.425 0.000 3.147 11 V HA 0.423 4.532 4.120 -0.019 0.000 0.306 11 V C -1.114 174.737 176.094 -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 1.112 nan 8.190 nan 0.000 0.435 12 D N 3.002 123.203 120.400 -0.331 0.000 2.359 12 D HA 0.173 4.802 4.640 -0.019 0.000 0.250 12 D C 0.781 176.957 176.300 -0.207 0.000 1.264 12 D CA -0.064 53.839 54.000 -0.161 0.000 0.911 12 D CB 0.775 41.469 40.800 -0.177 0.000 1.056 12 D HN 0.634 nan 8.370 nan 0.000 0.499 13 I N 1.054 121.438 120.570 -0.310 0.000 3.904 13 I HA 0.055 4.214 4.170 -0.019 0.000 0.333 13 I C 1.490 177.524 176.117 -0.139 0.000 1.361 13 I CA -0.428 60.646 61.300 -0.375 0.000 1.116 13 I CB -0.060 37.540 38.000 -0.666 0.000 1.028 13 I HN 0.118 nan 8.210 nan 0.000 0.398 14 S N 1.255 116.923 115.700 -0.053 0.000 2.571 14 S HA 0.032 4.491 4.470 -0.019 0.000 0.245 14 S C 1.531 176.172 174.600 0.068 0.000 0.976 14 S CA 0.783 58.989 58.200 0.010 0.000 0.954 14 S CB -0.241 62.993 63.200 0.056 0.000 0.756 14 S HN 0.653 nan 8.310 nan 0.000 0.535 15 A N -0.083 122.804 122.820 0.111 0.000 2.469 15 A HA 0.792 5.100 4.320 -0.019 0.000 0.245 15 A C 0.989 178.696 177.584 0.206 0.000 1.221 15 A CA 0.174 52.303 52.037 0.152 0.000 0.946 15 A CB -0.123 18.977 19.000 0.167 0.000 1.049 15 A HN 0.733 nan 8.150 nan 0.000 0.529 16 A N 0.088 123.071 122.820 0.271 0.000 2.332 16 A HA 0.560 4.869 4.320 -0.019 0.000 0.258 16 A C -0.101 177.650 177.584 0.278 0.000 1.087 16 A CA -0.301 51.949 52.037 0.356 0.000 0.802 16 A CB 0.110 19.382 19.000 0.453 0.000 1.042 16 A HN 0.372 nan 8.150 nan 0.000 0.489 17 Q N 0.468 120.408 119.800 0.234 0.000 2.314 17 Q HA 0.333 4.661 4.340 -0.019 0.000 0.258 17 Q C -0.202 175.909 176.000 0.185 0.000 0.954 17 Q CA 0.517 56.419 55.803 0.166 0.000 0.890 17 Q CB 0.719 29.513 28.738 0.093 0.000 1.210 17 Q HN 0.565 nan 8.270 nan 0.000 0.410 18 K N 3.292 123.735 120.400 0.072 0.000 2.268 18 K HA 0.288 4.597 4.320 -0.019 0.000 0.276 18 K C -0.708 175.770 176.600 -0.203 0.000 1.080 18 K CA -0.212 55.953 56.287 -0.204 0.000 0.910 18 K CB 0.189 32.590 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 4.350 4.340 -0.019 0.000 0.246 19 L C 1.365 178.146 176.870 -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 -0.133 4.196 4.340 -0.019 0.000 0.198 20 Q C 1.314 177.269 176.000 -0.075 0.000 0.974 20 Q CA 1.534 57.293 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 0.118 118.778 118.700 -0.066 0.000 2.601 21 N HA 0.063 4.792 4.740 -0.019 0.000 0.201 21 N C 0.826 176.294 175.510 -0.071 0.000 1.355 21 N CA 0.841 53.858 53.050 -0.054 0.000 0.880 21 N CB -0.018 38.447 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 3.559 3.960 -0.019 0.000 0.233 22 G HA3 -0.389 3.559 3.960 -0.019 0.000 0.233 22 G C 0.484 175.242 174.900 -0.236 0.000 1.103 22 G CA 0.539 45.550 45.100 -0.148 0.000 0.647 22 G HN 0.972 nan 8.290 nan 0.000 0.512 23 S N 0.108 115.722 115.700 -0.144 0.000 2.598 23 S HA 0.576 5.035 4.470 -0.019 0.000 0.256 23 S C 0.075 174.532 174.600 -0.239 0.000 1.350 23 S CA 0.238 58.390 58.200 -0.080 0.000 0.984 23 S CB 0.801 64.002 63.200 0.003 0.000 0.930 23 S HN 0.663 nan 8.310 nan 0.000 0.577 24 Y N -0.887 119.422 120.300 0.015 0.000 2.587 24 Y HA 0.714 5.253 4.550 -0.018 0.000 0.337 24 Y C -0.207 175.728 175.900 0.059 0.000 1.065 24 Y CA -1.198 56.921 58.100 0.033 0.000 1.126 24 Y CB 1.379 39.852 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 0.576 4.905 4.340 -0.019 0.000 0.277 25 L C -1.886 175.152 176.870 0.281 0.000 0.996 25 L CA -0.841 54.113 54.840 0.190 0.000 0.822 25 L CB 1.045 43.166 42.059 0.103 0.000 1.256 25 L HN 0.524 nan 8.230 nan 0.000 0.413 26 F N 4.269 124.254 119.950 0.058 0.000 2.671 26 F HA 0.378 4.894 4.527 -0.019 0.000 0.332 26 F C 0.250 176.056 175.800 0.011 0.000 1.189 26 F CA -0.471 57.549 58.000 0.034 0.000 0.988 26 F CB 0.907 39.919 39.000 0.020 0.000 1.258 26 F HN 0.770 nan 8.300 nan 0.000 0.471 27 E N 4.414 124.308 120.200 -0.510 0.000 2.297 27 E HA -0.250 4.088 4.350 -0.019 0.000 0.228 27 E C 1.200 177.672 176.600 -0.213 0.000 1.213 27 E CA 1.000 57.120 56.400 -0.466 0.000 0.712 27 E CB -1.191 28.056 29.700 -0.755 0.000 1.202 27 E HN 1.355 nan 8.360 nan 0.000 0.376 28 G N -0.503 108.234 108.800 -0.105 0.000 2.328 28 G HA2 -0.367 3.581 3.960 -0.019 0.000 0.256 28 G HA3 -0.367 3.581 3.960 -0.019 0.000 0.256 28 G C 0.271 175.171 174.900 -0.001 0.000 1.014 28 G CA 0.491 45.563 45.100 -0.046 0.000 0.620 28 G HN 0.407 nan 8.290 nan 0.000 0.530 29 L N 0.970 122.206 121.223 0.022 0.000 2.380 29 L HA 0.744 5.073 4.340 -0.019 0.000 0.273 29 L C 0.224 177.173 176.870 0.132 0.000 1.138 29 L CA -0.788 54.106 54.840 0.090 0.000 0.832 29 L CB 1.160 43.314 42.059 0.159 0.000 1.124 29 L HN 0.340 nan 8.230 nan 0.000 0.454 30 L N 6.494 127.779 121.223 0.102 0.000 2.264 30 L HA 0.436 4.765 4.340 -0.019 0.000 0.287 30 L C -0.920 176.013 176.870 0.105 0.000 1.039 30 L CA -0.113 54.788 54.840 0.103 0.000 0.829 30 L CB 1.045 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 8.293 128.288 119.914 0.135 0.000 2.372 31 V HA 0.308 4.417 4.120 -0.019 0.000 0.261 31 V C -1.829 174.333 176.094 0.114 0.000 1.055 31 V CA -1.469 60.890 62.300 0.100 0.000 0.930 31 V CB 0.474 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 0.386 63.526 63.100 0.067 0.000 0.767 32 P CB 0.713 32.439 31.700 0.044 0.000 0.820 33 A N 3.506 126.381 122.820 0.091 0.000 1.933 33 A HA -0.202 4.107 4.320 -0.019 0.000 0.218 33 A C 1.906 179.542 177.584 0.086 0.000 1.175 33 A CA 1.483 53.594 52.037 0.123 0.000 0.628 33 A CB -1.431 17.603 19.000 0.056 0.000 0.814 33 A HN 0.599 nan 8.150 nan 0.000 0.444 34 I N -0.563 120.037 120.570 0.049 0.000 2.567 34 I HA -0.150 4.009 4.170 -0.019 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 37.867 38.000 0.022 0.000 1.089 34 I HN 0.302 nan 8.210 nan 0.000 0.441 35 L N -0.329 120.912 121.223 0.030 0.000 2.585 35 L HA 0.128 4.457 4.340 -0.019 0.000 0.226 35 L C 1.071 177.941 176.870 -0.000 0.000 1.113 35 L CA 0.269 55.119 54.840 0.016 0.000 0.876 35 L CB -0.714 41.352 42.059 0.012 0.000 1.072 35 L HN 0.269 nan 8.230 nan 0.000 0.468 36 T N -1.809 112.745 114.554 0.000 0.000 2.849 36 T HA 0.677 5.016 4.350 -0.019 0.000 0.284 36 T C 0.184 174.854 174.700 -0.049 0.000 1.004 36 T CA -0.220 61.845 62.100 -0.058 0.000 1.021 36 T CB 1.933 70.743 68.868 -0.096 0.000 1.013 36 T HN 0.148 nan 8.240 nan 0.000 0.527 37 G N -0.115 108.636 108.800 -0.082 0.000 2.655 37 G HA2 0.437 4.385 3.960 -0.019 0.000 0.296 37 G HA3 0.437 4.385 3.960 -0.019 0.000 0.296 37 G C -1.476 173.274 174.900 -0.249 0.000 1.485 37 G CA -0.871 44.125 45.100 -0.175 0.000 0.869 37 G HN 0.917 nan 8.290 nan 0.000 0.540 38 E N -0.471 119.532 120.200 -0.330 0.000 2.349 38 E HA 0.597 4.936 4.350 -0.019 0.000 0.262 38 E C -1.192 175.084 176.600 -0.540 0.000 1.088 38 E CA -0.418 55.810 56.400 -0.286 0.000 0.899 38 E CB 0.872 30.464 29.700 -0.180 0.000 1.044 38 E HN 0.418 nan 8.360 nan 0.000 0.420 39 Y N 0.656 120.746 120.300 -0.350 0.000 2.479 39 Y HA 0.118 4.657 4.550 -0.018 0.000 0.338 39 Y C 0.077 175.832 175.900 -0.242 0.000 1.055 39 Y CA -0.749 57.093 58.100 -0.431 0.000 1.023 39 Y CB 1.696 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 0.898 121.281 120.400 -0.028 0.000 2.433 40 D HA 0.045 4.674 4.640 -0.019 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 0.068 0.000 0.837 40 D CB 0.372 41.222 40.800 0.083 0.000 0.984 40 D HN 0.256 nan 8.370 nan 0.000 0.505 41 F N 0.965 120.972 119.950 0.096 0.000 2.631 41 F HA 0.722 5.238 4.527 -0.019 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 40.402 39.000 -0.025 0.000 1.332 41 F HN -0.145 nan 8.300 nan 0.000 0.490 42 R N 2.695 123.350 120.500 0.258 0.000 2.605 42 R HA 0.519 4.848 4.340 -0.019 0.000 0.291 42 R C -1.684 174.627 176.300 0.018 0.000 1.226 42 R CA -0.648 55.448 56.100 -0.006 0.000 0.981 42 R CB 0.652 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 3.832 124.318 120.570 -0.139 0.000 2.932 43 I HA -0.083 4.076 4.170 -0.019 0.000 0.295 43 I C 0.477 176.625 176.117 0.053 0.000 1.227 43 I CA 0.374 61.645 61.300 -0.048 0.000 1.429 43 I CB 0.284 38.281 38.000 -0.006 0.000 1.339 43 I HN 0.505 nan 8.210 nan 0.000 0.589 44 L N 6.561 127.825 121.223 0.068 0.000 2.335 44 L HA 0.329 4.658 4.340 -0.019 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 0.961 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 64.419 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 -1.767 118.662 120.400 0.048 0.000 2.350 46 D HA -0.129 4.500 4.640 -0.019 0.000 0.216 46 D C -0.328 175.987 176.300 0.025 0.000 0.968 46 D CA 0.408 54.426 54.000 0.030 0.000 0.894 46 D CB -1.063 39.750 40.800 0.020 0.000 0.909 46 D HN 0.075 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 4.497 4.640 -0.019 0.000 0.244 47 D C -0.331 175.964 176.300 -0.008 0.000 1.114 47 D CA 1.065 55.088 54.000 0.039 0.000 0.920 47 D CB -1.632 39.188 40.800 0.034 0.000 0.970 47 D HN 0.512 nan 8.370 nan 0.000 0.418 48 S N -0.358 115.327 115.700 -0.025 0.000 2.971 48 S HA 0.718 5.177 4.470 -0.019 0.000 0.320 48 S C -0.294 174.231 174.600 -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 65.597 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 -0.150 0.000 2.521 49 K HA 0.367 4.676 4.320 -0.019 0.000 0.248 49 K C -1.074 175.504 176.600 -0.037 0.000 0.978 49 K CA -0.191 55.977 56.287 -0.198 0.000 0.947 49 K CB 1.634 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 2.801 122.621 119.800 0.033 0.000 2.241 50 Q HA 0.189 4.518 4.340 -0.019 0.000 0.254 50 Q C -0.795 175.264 176.000 0.098 0.000 0.917 50 Q CA -0.771 55.062 55.803 0.049 0.000 0.919 50 Q CB 0.912 29.671 28.738 0.035 0.000 1.237 50 Q HN 0.180 nan 8.270 nan 0.000 0.434 51 K N 1.000 121.446 120.400 0.076 0.000 2.440 51 K HA 0.285 4.594 4.320 -0.019 0.000 0.270 51 K C -0.926 175.715 176.600 0.069 0.000 0.980 51 K CA 0.147 56.485 56.287 0.084 0.000 0.953 51 K CB 0.780 33.313 32.500 0.054 0.000 0.925 51 K HN 0.392 nan 8.250 nan 0.000 0.497 52 V N 0.191 120.148 119.914 0.071 0.000 3.225 52 V HA 0.455 4.564 4.120 -0.019 0.000 0.293 52 V C -0.937 175.191 176.094 0.057 0.000 1.405 52 V CA -1.413 60.914 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 1.557 124.398 122.820 0.035 0.000 2.555 53 A HA 0.351 4.660 4.320 -0.019 0.000 0.233 53 A C 0.428 178.073 177.584 0.101 0.000 1.060 53 A CA 0.173 52.239 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 2.029 122.573 120.500 0.072 0.000 3.097 54 R HA 0.031 4.360 4.340 -0.019 0.000 0.212 54 R C 0.274 176.627 176.300 0.088 0.000 1.651 54 R CA 0.465 56.600 56.100 0.059 0.000 1.134 54 R CB -0.784 29.532 30.300 0.026 0.000 1.241 54 R HN 0.783 nan 8.270 nan 0.000 0.640 55 H N 1.458 120.514 119.070 -0.022 0.000 2.459 55 H HA 0.223 4.768 4.556 -0.019 0.000 0.332 55 H C -0.411 174.904 175.328 -0.021 0.000 1.094 55 H CA -1.300 54.726 56.048 -0.037 0.000 1.224 55 H CB 1.080 30.803 29.762 -0.066 0.000 1.449 55 H HN 0.230 nan 8.280 nan 0.000 0.484 56 I N 3.938 124.411 120.570 -0.162 0.000 2.471 56 I HA 0.171 4.330 4.170 -0.019 0.000 0.286 56 I C -0.180 175.742 176.117 -0.324 0.000 1.079 56 I CA 0.090 61.250 61.300 -0.233 0.000 1.398 56 I CB 0.061 37.931 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 5.161 4.340 -0.019 0.000 0.245 57 R C -0.501 175.629 176.300 -0.283 0.000 1.168 57 R CA -1.061 54.842 56.100 -0.329 0.000 1.096 57 R CB 1.431 31.425 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 -0.336 0.000 2.744 58 G HA2 0.177 4.125 3.960 -0.019 0.000 0.286 58 G HA3 0.177 4.125 3.960 -0.019 0.000 0.286 58 G C -0.752 174.010 174.900 -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 4.720 4.570 -0.019 0.000 0.486 59 c C 2.356 176.406 174.090 -0.067 0.000 1.258 59 c CA 0.198 56.479 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 3.962 4.120 -0.019 0.000 0.253 60 V C 2.210 178.300 176.094 -0.008 0.000 1.069 60 V CA 2.282 64.556 62.300 -0.043 0.000 1.082 60 V CB -1.649 30.154 31.823 -0.033 0.000 0.680 60 V HN 0.723 nan 8.190 nan 0.000 0.469 61 c N 0.443 119.032 118.600 -0.020 0.000 2.388 61 c HA -0.096 4.463 4.570 -0.019 0.000 0.299 61 c C 2.458 176.565 174.090 0.028 0.000 1.390 61 c CA 1.733 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 0.640 nan 8.230 nan 0.000 0.548 62 K N -0.327 120.086 120.400 0.020 0.000 2.372 62 K HA 0.277 4.585 4.320 -0.019 0.000 0.200 62 K C 0.922 177.539 176.600 0.028 0.000 1.022 62 K CA 0.226 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 -0.221 121.021 121.223 0.030 0.000 2.920 63 L HA 0.265 4.594 4.340 -0.019 0.000 0.257 63 L C -0.237 176.658 176.870 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 42.745 42.059 0.037 0.000 1.321 63 L HN -0.119 nan 8.230 nan 0.000 0.555 64 K N 1.059 121.485 120.400 0.043 0.000 2.584 64 K HA 0.257 4.566 4.320 -0.019 0.000 0.260 64 K C -2.801 173.829 176.600 0.050 0.000 0.949 64 K CA -1.140 55.174 56.287 0.046 0.000 0.888 64 K CB 2.264 34.792 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 -0.218 177.123 177.300 0.069 0.000 1.173 65 P CA -0.030 63.115 63.100 0.074 0.000 0.761 65 P CB 0.547 32.298 31.700 0.084 0.000 0.794 66 c N 1.982 120.634 118.600 0.087 0.000 2.668 66 c HA 0.620 5.179 4.570 -0.019 0.000 0.355 66 c C 0.032 174.192 174.090 0.118 0.000 1.277 66 c CA -0.318 56.056 56.329 0.076 0.000 1.787 66 c CB 1.906 44.453 42.510 0.061 0.000 2.233 66 c HN 0.423 nan 8.230 nan 0.000 0.495 67 V N 2.532 122.506 119.914 0.100 0.000 2.516 67 V HA 0.339 4.448 4.120 -0.019 0.000 0.271 67 V C -0.040 176.176 176.094 0.204 0.000 0.992 67 V CA -0.538 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 2.729 123.359 120.500 0.218 0.000 2.561 68 R HA 0.130 4.458 4.340 -0.019 0.000 0.347 68 R C -1.052 175.407 176.300 0.264 0.000 0.916 68 R CA 0.412 56.568 56.100 0.093 0.000 1.063 68 R CB -0.074 30.050 30.300 -0.292 0.000 0.916 68 R HN 0.466 nan 8.270 nan 0.000 0.410 69 F N 1.446 121.388 119.950 -0.013 0.000 2.458 69 F HA 0.195 4.712 4.527 -0.017 0.000 0.330 69 F C 1.173 176.951 175.800 -0.036 0.000 1.082 69 F CA -1.295 56.705 58.000 -0.001 0.000 0.995 69 F CB 1.379 40.424 39.000 0.076 0.000 1.170 69 F HN 0.466 nan 8.300 nan 0.000 0.478 70 c N 0.040 118.590 118.600 -0.084 0.000 2.492 70 c HA 0.143 4.701 4.570 -0.019 0.000 0.279 70 c C 0.792 174.873 174.090 -0.015 0.000 1.335 70 c CA -0.296 55.977 56.329 -0.094 0.000 1.734 70 c CB -1.039 41.335 42.510 -0.227 0.000 2.027 70 c HN 0.709 nan 8.230 nan 0.000 0.496 71 c N -1.428 117.162 118.600 -0.017 0.000 3.119 71 c HA 0.550 5.109 4.570 -0.019 0.000 0.359 71 c C -2.266 171.898 174.090 0.124 0.000 1.486 71 c CA -1.265 55.069 56.329 0.008 0.000 1.556 71 c CB 0.324 42.812 42.510 -0.037 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 0.490 63.520 63.100 -0.117 0.000 0.804 72 P CB 0.087 31.424 31.700 -0.605 0.000 1.323 73 H N -0.496 118.680 119.070 0.176 0.000 2.595 73 H HA 0.055 4.599 4.556 -0.019 0.000 0.265 73 H C 0.536 176.163 175.328 0.498 0.000 0.953 73 H CA 0.951 57.285 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 0.024 120.291 120.400 -0.222 0.000 2.379 74 D HA -0.031 4.598 4.640 -0.019 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 1.051 120.114 119.070 -0.012 0.000 2.683 75 H HA 0.400 4.945 4.556 -0.019 0.000 0.339 75 H C -0.220 175.132 175.328 0.041 0.000 1.081 75 H CA -0.367 55.681 56.048 -0.000 0.000 1.432 75 H CB 1.509 31.277 29.762 0.010 0.000 1.462 75 H HN 0.094 nan 8.280 nan 0.000 0.557 76 I N 3.736 124.365 120.570 0.099 0.000 2.378 76 I HA 0.204 4.363 4.170 -0.019 0.000 0.291 76 I C -0.298 175.881 176.117 0.102 0.000 0.992 76 I CA -1.125 60.235 61.300 0.101 0.000 1.154 76 I CB 0.661 38.705 38.000 0.075 0.000 1.315 76 I HN 0.522 nan 8.210 nan 0.000 0.448 77 M N 7.989 127.607 119.600 0.029 0.000 2.249 77 M HA 0.120 4.589 4.480 -0.019 0.000 0.340 77 M C -0.633 175.686 176.300 0.032 0.000 1.166 77 M CA 0.930 56.229 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 4.108 124.522 120.400 0.023 0.000 2.330 78 D HA 0.147 4.776 4.640 -0.019 0.000 0.249 78 D C -0.929 175.366 176.300 -0.009 0.000 1.306 78 D CA -0.001 53.980 54.000 -0.031 0.000 0.956 78 D CB 0.081 40.787 40.800 -0.157 0.000 1.261 78 D HN 0.833 nan 8.370 nan 0.000 0.544 79 N N 2.830 121.568 118.700 0.062 0.000 2.756 79 N HA -0.202 4.527 4.740 -0.019 0.000 0.248 79 N C 0.922 176.484 175.510 0.087 0.000 1.062 79 N CA 1.885 54.985 53.050 0.083 0.000 0.696 79 N CB -1.163 37.333 38.487 0.015 0.000 0.946 79 N HN 0.785 nan 8.380 nan 0.000 0.548 80 G N -2.262 106.628 108.800 0.150 0.000 2.196 80 G HA2 -0.290 3.659 3.960 -0.019 0.000 0.268 80 G HA3 -0.290 3.659 3.960 -0.019 0.000 0.268 80 G C 0.075 174.997 174.900 0.036 0.000 0.975 80 G CA 0.527 45.692 45.100 0.108 0.000 0.648 80 G HN 0.852 nan 8.290 nan 0.000 0.538 81 V N 1.010 120.940 119.914 0.027 0.000 2.370 81 V HA 0.398 4.507 4.120 -0.019 0.000 0.283 81 V C 1.127 177.256 176.094 0.058 0.000 1.023 81 V CA -0.886 61.431 62.300 0.027 0.000 0.857 81 V CB 1.464 33.288 31.823 0.001 0.000 0.985 81 V HN 0.375 nan 8.190 nan 0.000 0.443 82 c N 5.956 124.607 118.600 0.084 0.000 2.638 82 c HA 0.202 4.760 4.570 -0.019 0.000 0.410 82 c C -0.032 174.207 174.090 0.249 0.000 1.404 82 c CA -0.044 56.378 56.329 0.154 0.000 1.651 82 c CB -1.497 41.112 42.510 0.165 0.000 2.495 82 c HN 0.735 nan 8.230 nan 0.000 0.606 83 Y N 2.330 122.652 120.300 0.037 0.000 2.376 83 Y HA 0.415 4.955 4.550 -0.016 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 1.319 39.752 38.460 -0.045 0.000 1.193 83 Y HN 0.726 nan 8.280 nan 0.000 0.452 84 D N 3.370 123.400 120.400 -0.618 0.000 2.683 84 D HA 0.166 4.795 4.640 -0.019 0.000 0.309 84 D C -0.843 175.038 176.300 -0.699 0.000 1.238 84 D CA 0.033 53.542 54.000 -0.818 0.000 0.936 84 D CB -0.281 39.972 40.800 -0.911 0.000 1.001 84 D HN 0.492 nan 8.370 nan 0.000 0.505 85 N N 1.637 119.892 118.700 -0.742 0.000 2.536 85 N HA 0.157 4.886 4.740 -0.019 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 38.236 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 0.165 4.633 4.480 -0.019 0.000 0.348 86 M C 0.497 176.724 176.300 -0.121 0.000 1.375 86 M CA -0.203 55.008 55.300 -0.147 0.000 1.124 86 M CB 0.771 33.280 32.600 -0.152 0.000 1.669 86 M HN 0.345 nan 8.290 nan 0.000 0.469 87 S N 2.000 117.649 115.700 -0.085 0.000 2.600 87 S HA 0.098 4.557 4.470 -0.019 0.000 0.265 87 S C 0.765 175.331 174.600 -0.056 0.000 1.325 87 S CA -0.625 57.536 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 4.470 4.640 -0.019 0.000 0.203 88 D C 1.622 177.906 176.300 -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 1.038 121.223 120.200 -0.025 0.000 2.028 89 E HA -0.156 4.183 4.350 -0.019 0.000 0.190 89 E C 1.772 178.357 176.600 -0.024 0.000 0.984 89 E CA 0.661 57.050 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 0.758 120.937 120.200 -0.035 0.000 2.058 90 E HA -0.208 4.131 4.350 -0.019 0.000 0.194 90 E C 2.305 178.862 176.600 -0.072 0.000 0.997 90 E CA 1.334 57.705 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 0.393 121.567 121.223 -0.081 0.000 2.131 91 L HA -0.143 4.186 4.340 -0.019 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 4.308 4.320 -0.019 0.000 0.208 92 A C 1.290 178.882 177.584 0.013 0.000 1.201 92 A CA 0.489 52.531 52.037 0.009 0.000 0.824 92 A CB -0.185 18.821 19.000 0.009 0.000 0.838 92 A HN 0.446 nan 8.150 nan 0.000 0.485 93 E N -0.188 120.008 120.200 -0.006 0.000 2.968 93 E HA 0.201 4.540 4.350 -0.019 0.000 0.202 93 E C -0.536 176.058 176.600 -0.010 0.000 0.979 93 E CA -0.187 56.214 56.400 0.001 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 -0.635 120.572 121.223 -0.025 0.000 2.324 94 L HA 0.550 4.879 4.340 -0.019 0.000 0.274 94 L C -0.239 176.640 176.870 0.016 0.000 1.012 94 L CA -0.863 53.943 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 7.289 127.729 120.400 0.066 0.000 2.899 95 D HA -0.040 4.588 4.640 -0.019 0.000 0.254 95 D C -1.453 174.959 176.300 0.186 0.000 1.320 95 D CA -0.656 53.445 54.000 0.169 0.000 0.929 95 D CB 1.160 42.024 40.800 0.106 0.000 1.148 95 D HN 0.521 nan 8.370 nan 0.000 0.571 96 P HA 0.037 nan 4.420 nan 0.000 0.249 96 P C -0.330 176.955 177.300 -0.025 0.000 1.229 96 P CA -0.076 63.066 63.100 0.071 0.000 0.788 96 P CB -0.017 31.642 31.700 -0.068 0.000 1.072 97 F N 0.488 120.504 119.950 0.110 0.000 2.420 97 F HA 0.405 4.920 4.527 -0.019 0.000 0.342 97 F C 0.829 176.692 175.800 0.105 0.000 1.113 97 F CA -1.145 56.924 58.000 0.116 0.000 1.059 97 F CB 0.823 39.881 39.000 0.097 0.000 1.128 97 F HN -0.315 nan 8.300 nan 0.000 0.475 98 L N 3.059 124.455 121.223 0.288 0.000 2.334 98 L HA 0.488 4.817 4.340 -0.019 0.000 0.270 98 L C -0.306 176.672 176.870 0.181 0.000 1.018 98 L CA -0.994 53.979 54.840 0.222 0.000 0.811 98 L CB 1.202 43.406 42.059 0.241 0.000 1.271 98 L HN 0.489 nan 8.230 nan 0.000 0.443 99 N N 1.707 120.471 118.700 0.108 0.000 2.422 99 N HA 0.379 5.108 4.740 -0.019 0.000 0.266 99 N C -0.904 174.629 175.510 0.038 0.000 1.007 99 N CA -0.222 52.858 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 0.233 120.184 119.914 0.063 0.000 2.540 100 V HA 0.567 4.676 4.120 -0.019 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 1.679 33.579 31.823 0.129 0.000 0.992 100 V HN 0.500 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 0.519 4.857 4.350 -0.019 0.000 0.297 101 T C 0.284 175.152 174.700 0.279 0.000 0.925 101 T CA -0.100 62.056 62.100 0.093 0.000 1.030 101 T CB 0.171 69.025 68.868 -0.024 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 4.542 4.340 -0.019 0.000 0.250 102 L C 1.824 178.799 176.870 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 0.807 121.270 120.400 0.106 0.000 2.133 103 D HA -0.198 4.431 4.640 -0.019 0.000 0.195 103 D C 1.299 177.632 176.300 0.056 0.000 0.997 103 D CA 2.041 56.074 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 -0.829 119.609 120.400 0.064 0.000 2.378 104 D HA 0.086 4.715 4.640 -0.019 0.000 0.227 104 D C 1.469 177.810 176.300 0.070 0.000 1.012 104 D CA 0.883 54.916 54.000 0.055 0.000 0.905 104 D CB -0.206 40.623 40.800 0.047 0.000 0.895 104 D HN 0.238 nan 8.370 nan 0.000 0.532 105 G N -0.332 108.531 108.800 0.105 0.000 2.179 105 G HA2 -0.300 3.648 3.960 -0.019 0.000 0.260 105 G HA3 -0.300 3.648 3.960 -0.019 0.000 0.260 105 G C 0.442 175.402 174.900 0.100 0.000 0.977 105 G CA 0.486 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 -1.065 114.684 115.700 0.083 0.000 2.713 106 S HA 0.805 5.264 4.470 -0.019 0.000 0.283 106 S C -0.062 174.574 174.600 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 1.568 121.504 119.914 0.038 0.000 2.435 107 V HA 0.710 4.819 4.120 -0.019 0.000 0.290 107 V C 0.069 176.185 176.094 0.038 0.000 1.030 107 V CA -0.483 61.834 62.300 0.029 0.000 0.881 107 V CB 1.413 33.234 31.823 -0.003 0.000 0.983 107 V HN 0.997 nan 8.190 nan 0.000 0.445 108 S N 4.362 120.095 115.700 0.055 0.000 2.521 108 S HA 0.573 5.031 4.470 -0.019 0.000 0.295 108 S C -0.476 174.181 174.600 0.095 0.000 1.098 108 S CA -0.850 57.392 58.200 0.070 0.000 0.999 108 S CB 1.311 64.559 63.200 0.080 0.000 1.034 108 S HN 0.781 nan 8.310 nan 0.000 0.483 109 R N 3.285 123.850 120.500 0.108 0.000 2.347 109 R HA 0.371 4.699 4.340 -0.019 0.000 0.304 109 R C -0.689 175.776 176.300 0.274 0.000 1.072 109 R CA -0.249 55.956 56.100 0.175 0.000 0.980 109 R CB 0.303 30.672 30.300 0.115 0.000 0.986 109 R HN 0.534 nan 8.270 nan 0.000 0.448 110 R N 3.258 123.944 120.500 0.309 0.000 2.532 110 R HA 0.122 4.451 4.340 -0.019 0.000 0.297 110 R C -0.920 175.489 176.300 0.183 0.000 0.984 110 R CA -1.145 55.108 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 2.431 121.458 119.070 -0.071 0.000 3.094 111 H HA -0.091 4.454 4.556 -0.018 0.000 0.320 111 H C 1.204 176.441 175.328 -0.152 0.000 1.000 111 H CA 0.513 56.329 56.048 -0.387 0.000 1.413 111 H CB 0.390 29.922 29.762 -0.383 0.000 1.405 111 H HN 0.633 nan 8.280 nan 0.000 0.586 112 F N 3.373 123.071 119.950 -0.420 0.000 2.171 112 F HA -0.049 4.467 4.527 -0.018 0.000 0.300 112 F C 1.903 177.642 175.800 -0.102 0.000 1.090 112 F CA 1.412 59.318 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 -1.128 0.000 2.367 113 K HA 0.086 4.395 4.320 -0.019 0.000 0.195 113 K C 1.148 177.592 176.600 -0.260 0.000 1.060 113 K CA 0.279 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 0.164 nan 8.250 nan 0.000 0.540 114 N N 1.166 119.845 118.700 -0.034 0.000 2.428 114 N HA -0.035 4.693 4.740 -0.019 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 38.451 38.487 -0.466 0.000 1.064 114 N HN 0.236 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 4.483 4.350 -0.019 0.000 0.195 115 E C 0.277 176.881 176.600 0.007 0.000 1.047 115 E CA 0.331 56.731 56.400 0.002 0.000 0.867 115 E CB 0.521 30.253 29.700 0.054 0.000 0.858 115 E HN 0.251 nan 8.360 nan 0.000 0.513 116 L N -0.032 121.180 121.223 -0.018 0.000 2.194 116 L HA 0.540 4.869 4.340 -0.019 0.000 0.248 116 L C -0.338 176.506 176.870 -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 1.335 121.892 120.570 -0.021 0.000 2.382 117 I HA 0.223 4.382 4.170 -0.019 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 39.964 38.000 0.035 0.000 1.289 117 I HN 0.138 nan 8.210 nan 0.000 0.453 118 V N 7.294 127.155 119.914 -0.088 0.000 2.397 118 V HA 0.060 4.169 4.120 -0.019 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 0.204 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 5.885 125.682 119.800 -0.005 0.000 2.296 119 Q HA 0.243 4.571 4.340 -0.019 0.000 0.257 119 Q C 0.361 176.410 176.000 0.081 0.000 0.942 119 Q CA -0.337 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 2.716 123.995 121.300 -0.035 0.000 2.741 120 W HA 0.116 4.764 4.660 -0.020 0.000 0.317 120 W C 0.171 176.651 176.519 -0.067 0.000 1.029 120 W CA 0.085 57.429 57.345 -0.002 0.000 1.511 120 W CB 0.027 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 4.675 4.640 -0.019 0.000 0.224 121 D C 0.511 176.595 176.300 -0.360 0.000 1.029 121 D CA 0.170 53.826 54.000 -0.573 0.000 0.879 121 D CB -0.523 39.753 40.800 -0.874 0.000 0.906 121 D HN 0.101 nan 8.370 nan 0.000 0.528 122 L N 1.910 122.924 121.223 -0.348 0.000 2.416 122 L HA 0.253 4.581 4.340 -0.019 0.000 0.272 122 L C -1.725 175.013 176.870 -0.221 0.000 1.161 122 L CA -1.767 52.826 54.840 -0.412 0.000 0.845 122 L CB 0.118 41.892 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 -0.285 177.045 177.300 0.051 0.000 1.195 123 P CA -0.533 62.551 63.100 -0.026 0.000 0.768 123 P CB 0.691 32.409 31.700 0.030 0.000 0.838 124 M N 5.962 125.586 119.600 0.040 0.000 2.245 124 M HA 0.002 4.471 4.480 -0.019 0.000 0.335 124 M C -1.414 174.930 176.300 0.073 0.000 1.155 124 M CA -1.067 54.255 55.300 0.037 0.000 1.055 124 M CB -0.102 32.512 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 -0.707 176.612 177.300 0.033 0.000 1.158 125 P CA 0.608 63.736 63.100 0.047 0.000 0.769 125 P CB -0.390 31.304 31.700 -0.010 0.000 0.807 126 c N -3.485 115.133 118.600 0.030 0.000 2.885 126 c HA 0.345 4.904 4.570 -0.019 0.000 0.343 126 c C -1.247 172.860 174.090 0.030 0.000 1.168 126 c CA -1.594 54.754 56.329 0.032 0.000 1.106 126 c CB -0.257 42.272 42.510 0.031 0.000 1.362 126 c HN 0.151 nan 8.230 nan 0.000 0.514 127 D N 0.525 120.944 120.400 0.032 0.000 2.302 127 D HA 0.496 5.125 4.640 -0.019 0.000 0.248 127 D C 0.922 177.244 176.300 0.036 0.000 1.094 127 D CA 1.855 55.874 54.000 0.031 0.000 0.897 127 D CB 1.011 41.828 40.800 0.028 0.000 1.200 127 D HN 2.498 nan 8.370 nan 0.000 0.429 128 G N 3.278 112.101 108.800 0.038 0.000 2.502 128 G HA2 -0.201 3.748 3.960 -0.019 0.000 0.273 128 G HA3 -0.201 3.748 3.960 -0.019 0.000 0.273 128 G C -0.172 174.765 174.900 0.062 0.000 1.021 128 G CA 0.183 45.310 45.100 0.045 0.000 1.333 128 G HN 0.484 nan 8.290 nan 0.000 0.508 129 M N 0.873 120.513 119.600 0.067 0.000 2.423 129 M HA 0.670 5.139 4.480 -0.019 0.000 0.335 129 M C 0.460 176.788 176.300 0.046 0.000 1.177 129 M CA -0.999 54.330 55.300 0.049 0.000 1.038 129 M CB 1.492 34.115 32.600 0.038 0.000 1.641 129 M HN 0.512 nan 8.290 nan 0.000 0.455 130 F N 1.874 121.771 119.950 -0.089 0.000 2.391 130 F HA 0.579 5.102 4.527 -0.006 0.000 0.359 130 F C -0.386 175.215 175.800 -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 3.290 123.366 120.300 -0.372 0.000 2.220 131 Y HA 0.658 5.202 4.550 -0.010 0.000 0.347 131 Y C -0.928 174.842 175.900 -0.217 0.000 1.311 131 Y CA -2.128 55.526 58.100 -0.744 0.000 1.593 131 Y CB 0.092 37.989 38.460 -0.938 0.000 1.419 131 Y HN 0.631 nan 8.280 nan 0.000 0.614 132 L N 0.783 122.148 121.223 0.236 0.000 2.354 132 L HA 0.378 4.707 4.340 -0.019 0.000 0.264 132 L C -1.018 176.117 176.870 0.441 0.000 1.008 132 L CA -0.904 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 0.993 121.623 120.400 0.385 0.000 2.405 133 D HA 0.096 4.724 4.640 -0.019 0.000 0.264 133 D C 0.473 176.909 176.300 0.226 0.000 1.240 133 D CA -0.335 53.910 54.000 0.408 0.000 0.893 133 D CB 0.788 41.863 40.800 0.459 0.000 1.198 133 D HN 0.622 nan 8.370 nan 0.000 0.514 134 N N 2.448 121.260 118.700 0.186 0.000 2.314 134 N HA -0.261 4.468 4.740 -0.019 0.000 0.191 134 N C 1.402 176.924 175.510 0.020 0.000 1.007 134 N CA 0.971 54.061 53.050 0.067 0.000 0.883 134 N CB -0.412 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 4.302 4.340 -0.019 0.000 0.242 135 R C -0.158 176.155 176.300 0.022 0.000 1.145 135 R CA 0.951 57.060 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 0.946 121.170 120.200 0.039 0.000 2.174 136 E HA -0.012 4.327 4.350 -0.019 0.000 0.282 136 E C 0.655 177.255 176.600 0.001 0.000 0.992 136 E CA -0.111 56.298 56.400 0.016 0.000 0.803 136 E CB 1.283 30.991 29.700 0.015 0.000 1.090 136 E HN 0.320 nan 8.360 nan 0.000 0.396 137 E N 2.498 122.696 120.200 -0.004 0.000 2.208 137 E HA -0.348 3.990 4.350 -0.019 0.000 0.202 137 E C 0.765 177.371 176.600 0.010 0.000 1.014 137 E CA 1.606 58.013 56.400 0.011 0.000 0.819 137 E CB -0.077 29.636 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 4.261 4.340 -0.019 0.000 0.199 138 Q C 1.036 176.974 176.000 -0.104 0.000 0.966 138 Q CA 1.581 57.248 55.803 -0.226 0.000 0.845 138 Q CB 0.027 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 0.307 120.693 120.400 -0.025 0.000 2.324 139 D HA 0.015 4.643 4.640 -0.019 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 41.087 40.800 0.135 0.000 0.906 139 D HN -0.030 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 4.516 4.320 -0.019 0.000 0.270 140 K C -0.024 176.354 176.600 -0.369 0.000 1.003 140 K CA -0.069 56.121 56.287 -0.162 0.000 0.957 140 K CB 0.566 32.998 32.500 -0.112 0.000 0.939 140 K HN 0.197 nan 8.250 nan 0.000 0.482 141 Y N -2.729 117.142 120.300 -0.713 0.000 2.764 141 Y HA 0.487 5.025 4.550 -0.019 0.000 0.331 141 Y C -1.136 174.254 175.900 -0.850 0.000 1.280 141 Y CA -1.089 56.478 58.100 -0.888 0.000 1.065 141 Y CB 1.280 39.434 38.460 -0.509 0.000 1.319 141 Y HN 0.310 nan 8.280 nan 0.000 0.453 142 T N 3.336 117.543 114.554 -0.578 0.000 2.965 142 T HA 0.434 4.772 4.350 -0.019 0.000 0.306 142 T C -1.865 172.539 174.700 -0.495 0.000 0.991 142 T CA -0.341 61.445 62.100 -0.523 0.000 1.001 142 T CB 0.934 69.562 68.868 -0.400 0.000 0.984 142 T HN 0.766 nan 8.240 nan 0.000 0.446 143 L N 5.013 126.077 121.223 -0.265 0.000 2.262 143 L HA 0.674 5.002 4.340 -0.019 0.000 0.288 143 L C -1.064 175.737 176.870 -0.115 0.000 1.035 143 L CA -0.462 54.310 54.840 -0.113 0.000 0.820 143 L CB -0.392 41.792 42.059 0.208 0.000 1.204 143 L HN 0.462 nan 8.230 nan 0.000 0.424 144 F N 2.388 122.394 119.950 0.094 0.000 2.378 144 F HA 0.228 4.744 4.527 -0.019 0.000 0.319 144 F C 1.719 177.593 175.800 0.124 0.000 1.155 144 F CA 0.101 58.161 58.000 0.101 0.000 1.157 144 F CB 0.652 39.703 39.000 0.086 0.000 1.252 144 F HN 0.667 nan 8.300 nan 0.000 0.550 145 E N 0.928 121.328 120.200 0.333 0.000 2.110 145 E HA -0.255 4.084 4.350 -0.019 0.000 0.193 145 E C 1.527 178.249 176.600 0.203 0.000 0.988 145 E CA 1.743 58.277 56.400 0.222 0.000 0.804 145 E CB -0.127 29.676 29.700 0.171 0.000 0.745 145 E HN 0.747 nan 8.360 nan 0.000 0.458 146 N N -0.653 118.165 118.700 0.198 0.000 2.573 146 N HA -0.013 4.716 4.740 -0.019 0.000 0.187 146 N C 1.243 176.872 175.510 0.199 0.000 1.107 146 N CA 1.103 54.242 53.050 0.149 0.000 0.918 146 N CB 0.179 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 0.283 0.000 2.176 147 G HA2 -0.263 3.686 3.960 -0.019 0.000 0.232 147 G HA3 -0.263 3.686 3.960 -0.019 0.000 0.232 147 G C 0.017 175.174 174.900 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 1.699 116.472 114.554 0.365 0.000 2.750 148 T HA 0.378 4.716 4.350 -0.019 0.000 0.286 148 T C -0.147 174.779 174.700 0.377 0.000 0.911 148 T CA 0.069 62.383 62.100 0.357 0.000 1.130 148 T CB 0.190 69.211 68.868 0.254 0.000 0.873 148 T HN 0.378 nan 8.240 nan 0.000 0.536 149 F N 6.149 126.137 119.950 0.063 0.000 2.421 149 F HA 0.499 5.014 4.527 -0.019 0.000 0.358 149 F C -0.563 175.327 175.800 0.149 0.000 1.115 149 F CA -1.241 56.648 58.000 -0.185 0.000 1.160 149 F CB 0.199 38.631 39.000 -0.947 0.000 1.123 149 F HN 0.403 nan 8.300 nan 0.000 0.508 150 F N 7.534 127.171 119.950 -0.522 0.000 2.469 150 F HA 0.584 5.099 4.527 -0.019 0.000 0.332 150 F C -0.816 174.809 175.800 -0.292 0.000 1.103 150 F CA -1.423 56.478 58.000 -0.164 0.000 0.979 150 F CB 1.097 40.137 39.000 0.066 0.000 1.137 150 F HN 0.478 nan 8.300 nan 0.000 0.463 151 R N 4.216 124.737 120.500 0.035 0.000 2.460 151 R HA 0.291 4.620 4.340 -0.019 0.000 0.303 151 R C 0.704 176.841 176.300 -0.270 0.000 0.968 151 R CA -0.408 55.673 56.100 -0.031 0.000 0.889 151 R CB 0.937 31.437 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 4.454 4.556 -0.019 0.000 0.292 152 H C 1.192 176.505 175.328 -0.024 0.000 1.035 152 H CA 0.499 56.353 56.048 -0.323 0.000 1.349 152 H CB 0.253 29.882 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 4.298 4.527 -0.024 0.000 0.296 153 F C 1.532 177.371 175.800 0.066 0.000 1.133 153 F CA 1.729 59.766 58.000 0.063 0.000 1.188 153 F CB -0.207 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 -0.482 119.921 120.400 0.005 0.000 2.643 154 D HA 0.066 4.695 4.640 -0.019 0.000 0.244 154 D C -0.080 176.276 176.300 0.092 0.000 1.257 154 D CA -0.364 53.584 54.000 -0.087 0.000 0.831 154 D CB -0.844 39.925 40.800 -0.052 0.000 1.043 154 D HN 0.309 nan 8.370 nan 0.000 0.488 155 R N 0.054 120.652 120.500 0.165 0.000 2.828 155 R HA -0.143 4.186 4.340 -0.019 0.000 0.233 155 R C -0.135 176.448 176.300 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 28.656 30.300 0.318 0.000 1.117 155 R HN 0.376 nan 8.270 nan 0.000 0.508 156 V N -2.244 117.965 119.914 0.493 0.000 2.540 156 V HA 0.537 4.645 4.120 -0.019 0.000 0.302 156 V C 0.408 176.766 176.094 0.440 0.000 1.035 156 V CA -0.775 61.737 62.300 0.355 0.000 0.873 156 V CB 2.322 34.304 31.823 0.266 0.000 0.992 156 V HN 0.169 nan 8.190 nan 0.000 0.428 157 T N 6.772 121.484 114.554 0.263 0.000 2.837 157 T HA 0.697 5.036 4.350 -0.019 0.000 0.285 157 T C -0.256 174.592 174.700 0.248 0.000 0.984 157 T CA -0.218 62.026 62.100 0.240 0.000 1.049 157 T CB 0.989 69.893 68.868 0.060 0.000 0.947 157 T HN 0.654 nan 8.240 nan 0.000 0.472 158 L N 3.085 124.504 121.223 0.327 0.000 2.346 158 L HA 0.570 4.899 4.340 -0.019 0.000 0.276 158 L C 0.468 177.534 176.870 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 1.576 122.204 120.500 0.213 0.000 2.404 159 R HA 0.248 4.577 4.340 -0.019 0.000 0.291 159 R C 0.689 177.064 176.300 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 0.114 0.000 2.521 160 K HA -0.254 4.055 4.320 -0.019 0.000 0.198 160 K C 1.393 177.806 176.600 -0.312 0.000 1.046 160 K CA 1.328 57.533 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 0.396 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 4.277 4.340 -0.019 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 -0.976 0.000 0.991 161 R CB 0.171 29.949 30.300 -0.869 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 -0.025 4.314 4.350 -0.019 0.000 0.193 162 E C -0.528 176.081 176.600 0.015 0.000 1.057 162 E CA 0.239 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 -1.142 119.094 120.300 -0.106 0.000 2.670 163 Y HA 0.549 5.087 4.550 -0.020 0.000 0.334 163 Y C -1.304 174.536 175.900 -0.099 0.000 1.185 163 Y CA -2.125 55.848 58.100 -0.211 0.000 1.053 163 Y CB 1.094 39.278 38.460 -0.460 0.000 1.298 163 Y HN -0.028 nan 8.280 nan 0.000 0.459 164 c N 1.397 119.911 118.600 -0.142 0.000 3.199 164 c HA 0.751 5.310 4.570 -0.019 0.000 0.392 164 c C -1.345 172.752 174.090 0.011 0.000 1.050 164 c CA -1.177 55.065 56.329 -0.146 0.000 1.222 164 c CB 0.382 42.797 42.510 -0.158 0.000 1.595 164 c HN 1.156 nan 8.230 nan 0.000 0.560 165 L N 2.131 123.396 121.223 0.069 0.000 2.416 165 L HA 0.866 5.195 4.340 -0.019 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 43.418 42.059 0.171 0.000 1.191 165 L HN 0.895 nan 8.230 nan 0.000 0.459 166 Q N -0.864 118.597 119.800 -0.565 0.000 2.721 166 Q HA 0.264 4.593 4.340 -0.019 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 29.450 28.738 -0.646 0.000 1.506 166 Q HN 0.517 nan 8.270 nan 0.000 0.399 167 H N 1.149 120.014 119.070 -0.342 0.000 2.929 167 H HA 0.494 5.039 4.556 -0.019 0.000 0.317 167 H C -0.699 174.592 175.328 -0.061 0.000 1.031 167 H CA 0.140 56.087 56.048 -0.169 0.000 1.466 167 H CB 0.607 30.264 29.762 -0.174 0.000 1.482 167 H HN 0.434 nan 8.280 nan 0.000 0.561 168 L N 2.968 124.291 121.223 0.167 0.000 2.410 168 L HA 0.313 4.642 4.340 -0.019 0.000 0.270 168 L C -0.472 176.494 176.870 0.159 0.000 0.983 168 L CA -0.636 54.266 54.840 0.102 0.000 0.822 168 L CB 1.891 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 4.647 119.203 114.554 0.003 0.000 2.799 169 T HA 0.309 4.648 4.350 -0.019 0.000 0.296 169 T C -0.288 174.363 174.700 -0.081 0.000 0.947 169 T CA 0.384 62.503 62.100 0.032 0.000 1.141 169 T CB -0.122 68.736 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 5.236 4.527 -0.016 0.000 0.378 170 F C 0.514 176.284 175.800 -0.050 0.000 1.112 170 F CA -1.534 56.409 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 0.382 123.308 122.820 0.177 0.000 2.457 171 A HA 0.384 4.692 4.320 -0.019 0.000 0.283 171 A C -1.293 176.346 177.584 0.091 0.000 1.166 171 A CA -0.605 51.487 52.037 0.092 0.000 0.740 171 A CB 0.078 19.105 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 4.966 4.640 -0.019 0.000 0.232 172 D C 1.561 177.881 176.300 0.032 0.000 1.128 172 D CA 1.676 55.703 54.000 0.045 0.000 1.003 172 D CB 0.270 41.087 40.800 0.028 0.000 1.110 172 D HN 1.023 nan 8.370 nan 0.000 0.477 173 G N 2.600 111.421 108.800 0.035 0.000 3.729 173 G HA2 -0.378 3.571 3.960 -0.019 0.000 0.327 173 G HA3 -0.378 3.571 3.960 -0.019 0.000 0.327 173 G C 0.937 175.849 174.900 0.019 0.000 1.293 173 G CA -0.069 45.045 45.100 0.024 0.000 1.011 173 G HN 0.451 nan 8.290 nan 0.000 0.673 174 N N 2.713 121.422 118.700 0.015 0.000 2.235 174 N HA 0.520 5.249 4.740 -0.019 0.000 0.209 174 N C 0.807 176.325 175.510 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 0.774 5.082 4.320 -0.019 0.000 0.167 175 A C -0.305 177.294 177.584 0.025 0.000 0.997 175 A CA -0.339 51.709 52.037 0.018 0.000 0.865 175 A CB 1.105 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 0.071 114.642 114.554 0.028 0.000 3.933 176 T HA 0.536 4.875 4.350 -0.019 0.000 0.357 176 T C -1.367 173.357 174.700 0.041 0.000 1.077 176 T CA 0.255 62.378 62.100 0.038 0.000 1.082 176 T CB 0.175 69.059 68.868 0.026 0.000 1.158 176 T HN 1.698 nan 8.240 nan 0.000 0.472 177 S N 4.789 120.529 115.700 0.067 0.000 2.548 177 S HA 0.834 5.293 4.470 -0.019 0.000 0.286 177 S C -0.773 173.880 174.600 0.090 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 2.197 122.797 120.570 0.050 0.000 2.354 178 I HA 0.587 4.745 4.170 -0.019 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 1.623 39.638 38.000 0.025 0.000 1.342 178 I HN 0.733 nan 8.210 nan 0.000 0.457 179 R N 6.805 127.312 120.500 0.012 0.000 2.651 179 R HA 0.548 4.876 4.340 -0.019 0.000 0.278 179 R C -1.305 175.017 176.300 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 0.170 4.329 4.170 -0.019 0.000 0.284 180 I C 0.268 176.454 176.117 0.114 0.000 1.134 180 I CA 0.239 61.563 61.300 0.039 0.000 1.410 180 I CB 0.958 38.956 38.000 -0.002 0.000 1.392 180 I HN 0.630 nan 8.210 nan 0.000 0.545 181 A N 9.646 132.573 122.820 0.178 0.000 2.350 181 A HA 0.823 5.132 4.320 -0.019 0.000 0.324 181 A C -2.523 175.191 177.584 0.216 0.000 1.118 181 A CA -1.668 50.523 52.037 0.255 0.000 0.783 181 A CB 1.307 20.557 19.000 0.415 0.000 1.236 181 A HN 0.433 nan 8.150 nan 0.000 0.457 182 P HA 0.283 nan 4.420 nan 0.000 0.276 182 P C -1.077 176.213 177.300 -0.017 0.000 1.261 182 P CA 0.078 63.149 63.100 -0.048 0.000 0.800 182 P CB 0.612 32.062 31.700 -0.417 0.000 1.066 183 H N 0.675 119.573 119.070 -0.286 0.000 2.840 183 H HA 0.347 4.892 4.556 -0.018 0.000 0.340 183 H C -0.418 174.604 175.328 -0.511 0.000 1.004 183 H CA -0.545 55.304 56.048 -0.331 0.000 1.288 183 H CB 1.615 31.263 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 5.009 4.740 -0.019 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 1.401 39.367 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 4.801 4.570 -0.019 0.000 0.353 185 c C 1.845 176.110 174.090 0.293 0.000 1.273 185 c CA -0.528 55.816 56.329 0.024 0.000 1.861 185 c CB -0.615 41.917 42.510 0.037 0.000 2.420 185 c HN 0.664 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 4.462 4.340 -0.019 0.000 0.232 186 L C 1.077 178.046 176.870 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 0.815 nan 8.230 nan 0.000 0.447 187 I N -6.845 113.807 120.570 0.138 0.000 3.481 187 I HA 0.233 4.392 4.170 -0.019 0.000 0.267 187 I C 0.797 176.958 176.117 0.073 0.000 1.044 187 I CA -0.404 60.947 61.300 0.086 0.000 1.902 187 I CB -0.281 37.756 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 4.109 4.120 -0.019 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