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_B 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 -0.086 0.000 0.868 1 D CB 0.000 40.333 40.800 -0.779 0.000 0.688 2 I N 4.383 124.919 120.570 -0.055 0.000 2.919 2 I HA 0.006 4.176 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 61.331 61.300 0.015 0.000 1.444 2 I CB 0.089 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 4.345 125.583 121.223 0.026 0.000 2.628 3 L HA -0.010 4.331 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 4.059 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 0.829 57.259 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 0.846 119.498 118.600 0.086 0.000 2.322 5 c HA 0.306 4.877 4.570 0.001 0.000 0.324 5 c C 0.164 174.338 174.090 0.140 0.000 1.284 5 c CA -1.018 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 0.129 4.769 4.640 0.001 0.000 0.243 6 D C 0.651 177.097 176.300 0.243 0.000 1.121 6 D CA 0.056 54.163 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 3.554 123.987 120.300 0.221 0.000 2.006 7 Y HA -0.234 4.317 4.550 0.001 0.000 0.266 7 Y C 1.558 177.544 175.900 0.143 0.000 1.133 7 Y CA 1.593 59.813 58.100 0.199 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 -0.184 0.000 2.457 8 F HA -0.213 4.315 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 1.631 59.454 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 -0.613 119.759 120.400 -0.048 0.000 2.615 9 D HA 0.111 4.751 4.640 0.001 0.000 0.236 9 D C 0.858 177.069 176.300 -0.148 0.000 1.233 9 D CA 0.265 54.232 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 0.228 nan 8.370 nan 0.000 0.490 10 T N -3.290 111.075 114.554 -0.316 0.000 2.888 10 T HA 0.790 5.141 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 2.263 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 0.528 120.187 119.914 -0.425 0.000 3.147 11 V HA 0.423 4.544 4.120 0.001 0.000 0.306 11 V C -1.112 174.738 176.094 -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 3.001 123.202 120.400 -0.331 0.000 2.359 12 D HA 0.173 4.813 4.640 0.001 0.000 0.250 12 D C 0.779 176.955 176.300 -0.207 0.000 1.264 12 D CA -0.063 53.840 54.000 -0.162 0.000 0.911 12 D CB 0.774 41.468 40.800 -0.177 0.000 1.056 12 D HN 0.633 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 0.056 4.226 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 -0.429 60.645 61.300 -0.376 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 1.254 116.923 115.700 -0.053 0.000 2.571 14 S HA 0.033 4.503 4.470 0.001 0.000 0.245 14 S C 1.530 176.171 174.600 0.068 0.000 0.976 14 S CA 0.784 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 -0.084 122.802 122.820 0.111 0.000 2.469 15 A HA 0.792 5.112 4.320 0.001 0.000 0.245 15 A C 0.989 178.696 177.584 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 0.088 123.071 122.820 0.272 0.000 2.332 16 A HA 0.560 4.881 4.320 0.001 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 19.381 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 4.673 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 0.517 56.420 55.803 0.166 0.000 0.890 17 Q CB 0.718 29.512 28.738 0.093 0.000 1.210 17 Q HN 0.565 nan 8.270 nan 0.000 0.410 18 K N 3.293 123.736 120.400 0.072 0.000 2.268 18 K HA 0.288 4.609 4.320 0.001 0.000 0.276 18 K C -0.708 175.770 176.600 -0.203 0.000 1.080 18 K CA -0.211 55.953 56.287 -0.204 0.000 0.910 18 K CB 0.189 32.591 32.500 -0.164 0.000 1.163 18 K HN 0.556 nan 8.250 nan 0.000 0.465 19 L N 2.957 124.037 121.223 -0.238 0.000 2.470 19 L HA 0.022 4.362 4.340 0.001 0.000 0.243 19 L C 1.365 178.147 176.870 -0.147 0.000 1.227 19 L CA -0.544 54.211 54.840 -0.142 0.000 0.824 19 L CB 0.204 42.202 42.059 -0.103 0.000 1.175 19 L HN 0.646 nan 8.230 nan 0.000 0.503 20 Q N 0.880 120.625 119.800 -0.091 0.000 2.020 20 Q HA -0.133 4.208 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 1.536 57.295 55.803 -0.073 0.000 0.829 20 Q CB -0.604 28.106 28.738 -0.046 0.000 0.894 20 Q HN 0.761 nan 8.270 nan 0.000 0.433 21 N N 0.118 118.779 118.700 -0.066 0.000 2.601 21 N HA 0.063 4.804 4.740 0.001 0.000 0.201 21 N C 0.826 176.293 175.510 -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 38.447 38.487 -0.036 0.000 1.071 21 N HN 0.349 nan 8.380 nan 0.000 0.454 22 G N -0.791 107.940 108.800 -0.115 0.000 2.417 22 G HA2 -0.389 3.571 3.960 0.001 0.000 0.233 22 G HA3 -0.389 3.571 3.960 0.001 0.000 0.233 22 G C 0.484 175.242 174.900 -0.237 0.000 1.103 22 G CA 0.538 45.549 45.100 -0.149 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 5.047 4.470 0.001 0.000 0.256 23 S C 0.075 174.532 174.600 -0.238 0.000 1.350 23 S CA 0.239 58.391 58.200 -0.080 0.000 0.984 23 S CB 0.800 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 -0.890 119.420 120.300 0.015 0.000 2.587 24 Y HA 0.713 5.264 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 56.921 58.100 0.033 0.000 1.126 24 Y CB 1.377 39.851 38.460 0.023 0.000 1.279 24 Y HN 0.615 nan 8.280 nan 0.000 0.489 25 L N 2.621 123.994 121.223 0.249 0.000 2.356 25 L HA 0.575 4.916 4.340 0.001 0.000 0.277 25 L C -1.885 175.153 176.870 0.281 0.000 0.996 25 L CA -0.839 54.115 54.840 0.190 0.000 0.822 25 L CB 1.041 43.162 42.059 0.103 0.000 1.256 25 L HN 0.523 nan 8.230 nan 0.000 0.413 26 F N 4.272 124.256 119.950 0.058 0.000 2.671 26 F HA 0.378 4.906 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 57.549 58.000 0.034 0.000 0.988 26 F CB 0.905 39.917 39.000 0.020 0.000 1.258 26 F HN 0.770 nan 8.300 nan 0.000 0.471 27 E N 4.413 124.306 120.200 -0.510 0.000 2.297 27 E HA -0.250 4.101 4.350 0.001 0.000 0.228 27 E C 1.199 177.672 176.600 -0.213 0.000 1.213 27 E CA 0.999 57.119 56.400 -0.466 0.000 0.712 27 E CB -1.192 28.055 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 -0.106 0.000 2.328 28 G HA2 -0.367 3.593 3.960 0.001 0.000 0.256 28 G HA3 -0.367 3.593 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 0.490 45.562 45.100 -0.046 0.000 0.620 28 G HN 0.407 nan 8.290 nan 0.000 0.530 29 L N 0.972 122.208 121.223 0.021 0.000 2.380 29 L HA 0.743 5.084 4.340 0.001 0.000 0.273 29 L C 0.225 177.174 176.870 0.132 0.000 1.138 29 L CA -0.786 54.108 54.840 0.090 0.000 0.832 29 L CB 1.158 43.312 42.059 0.159 0.000 1.124 29 L HN 0.340 nan 8.230 nan 0.000 0.454 30 L N 6.495 127.779 121.223 0.102 0.000 2.264 30 L HA 0.436 4.777 4.340 0.001 0.000 0.287 30 L C -0.919 176.014 176.870 0.105 0.000 1.039 30 L CA -0.113 54.788 54.840 0.103 0.000 0.829 30 L CB 1.046 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 8.295 128.290 119.914 0.135 0.000 2.372 31 V HA 0.308 4.429 4.120 0.001 0.000 0.261 31 V C -1.829 174.333 176.094 0.115 0.000 1.055 31 V CA -1.469 60.891 62.300 0.100 0.000 0.930 31 V CB 0.475 32.330 31.823 0.053 0.000 1.031 31 V HN 0.715 nan 8.190 nan 0.000 0.479 32 P HA -0.023 nan 4.420 nan 0.000 0.266 32 P C 0.747 178.104 177.300 0.095 0.000 1.186 32 P CA 0.384 63.524 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 3.499 126.374 122.820 0.090 0.000 1.933 33 A HA -0.201 4.120 4.320 0.001 0.000 0.218 33 A C 1.907 179.542 177.584 0.086 0.000 1.175 33 A CA 1.478 53.589 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 0.598 nan 8.150 nan 0.000 0.444 34 I N -0.560 120.040 120.570 0.049 0.000 2.530 34 I HA -0.151 4.020 4.170 0.001 0.000 0.257 34 I C 1.636 177.768 176.117 0.026 0.000 1.179 34 I CA 1.166 62.485 61.300 0.031 0.000 1.440 34 I CB -0.146 37.867 38.000 0.022 0.000 1.087 34 I HN 0.302 nan 8.210 nan 0.000 0.440 35 L N -0.331 120.910 121.223 0.030 0.000 2.585 35 L HA 0.128 4.468 4.340 0.001 0.000 0.226 35 L C 1.071 177.941 176.870 -0.001 0.000 1.113 35 L CA 0.270 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 5.028 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 -0.221 61.844 62.100 -0.058 0.000 1.021 36 T CB 1.932 70.743 68.868 -0.095 0.000 1.013 36 T HN 0.148 nan 8.240 nan 0.000 0.527 37 G N -0.113 108.637 108.800 -0.082 0.000 2.655 37 G HA2 0.437 4.397 3.960 0.001 0.000 0.296 37 G HA3 0.437 4.397 3.960 0.001 0.000 0.296 37 G C -1.477 173.274 174.900 -0.250 0.000 1.485 37 G CA -0.870 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 -0.467 119.535 120.200 -0.330 0.000 2.349 38 E HA 0.597 4.948 4.350 0.001 0.000 0.262 38 E C -1.191 175.085 176.600 -0.540 0.000 1.088 38 E CA -0.418 55.810 56.400 -0.286 0.000 0.899 38 E CB 0.873 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 0.659 120.749 120.300 -0.350 0.000 2.479 39 Y HA 0.118 4.669 4.550 0.001 0.000 0.338 39 Y C 0.079 175.834 175.900 -0.242 0.000 1.055 39 Y CA -0.749 57.092 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 0.897 121.281 120.400 -0.028 0.000 2.433 40 D HA 0.045 4.686 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 0.068 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 0.962 120.970 119.950 0.096 0.000 2.631 41 F HA 0.722 5.250 4.527 0.001 0.000 0.328 41 F C -0.898 174.877 175.800 -0.043 0.000 1.067 41 F CA -1.523 56.487 58.000 0.017 0.000 0.969 41 F CB 1.415 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 2.689 123.344 120.500 0.258 0.000 2.605 42 R HA 0.519 4.860 4.340 0.001 0.000 0.291 42 R C -1.684 174.626 176.300 0.018 0.000 1.226 42 R CA -0.648 55.449 56.100 -0.006 0.000 0.981 42 R CB 0.651 30.945 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 -0.140 0.000 2.932 43 I HA -0.083 4.088 4.170 0.001 0.000 0.295 43 I C 0.477 176.625 176.117 0.053 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 6.561 127.825 121.223 0.068 0.000 2.335 44 L HA 0.329 4.670 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 0.961 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 0.588 177.929 177.300 0.068 0.000 1.153 45 P CA 1.259 64.421 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 -1.762 118.666 120.400 0.048 0.000 2.350 46 D HA -0.129 4.511 4.640 0.001 0.000 0.216 46 D C -0.327 175.989 176.300 0.025 0.000 0.968 46 D CA 0.412 54.430 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 -0.163 120.263 120.400 0.043 0.000 3.187 47 D HA -0.132 4.509 4.640 0.001 0.000 0.244 47 D C -0.332 175.964 176.300 -0.008 0.000 1.114 47 D CA 1.064 55.088 54.000 0.039 0.000 0.920 47 D CB -1.634 39.186 40.800 0.034 0.000 0.970 47 D HN 0.513 nan 8.370 nan 0.000 0.418 48 S N -0.362 115.323 115.700 -0.025 0.000 2.971 48 S HA 0.718 5.189 4.470 0.001 0.000 0.320 48 S C -0.292 174.233 174.600 -0.125 0.000 1.111 48 S CA -1.006 57.153 58.200 -0.070 0.000 0.870 48 S CB 2.421 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 1.154 121.464 120.400 -0.150 0.000 2.521 49 K HA 0.367 4.687 4.320 0.001 0.000 0.248 49 K C -1.072 175.506 176.600 -0.037 0.000 0.978 49 K CA -0.191 55.978 56.287 -0.198 0.000 0.947 49 K CB 1.631 33.899 32.500 -0.387 0.000 1.165 49 K HN 0.574 nan 8.250 nan 0.000 0.445 50 Q N 2.800 122.620 119.800 0.033 0.000 2.241 50 Q HA 0.189 4.530 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 -0.770 55.062 55.803 0.049 0.000 0.919 50 Q CB 0.911 29.670 28.738 0.035 0.000 1.237 50 Q HN 0.180 nan 8.270 nan 0.000 0.434 51 K N 1.002 121.447 120.400 0.076 0.000 2.440 51 K HA 0.285 4.606 4.320 0.001 0.000 0.270 51 K C -0.927 175.715 176.600 0.069 0.000 0.980 51 K CA 0.148 56.485 56.287 0.084 0.000 0.953 51 K CB 0.781 33.314 32.500 0.054 0.000 0.925 51 K HN 0.392 nan 8.250 nan 0.000 0.497 52 V N 0.195 120.151 119.914 0.071 0.000 3.225 52 V HA 0.455 4.576 4.120 0.001 0.000 0.293 52 V C -0.937 175.191 176.094 0.057 0.000 1.405 52 V CA -1.413 60.913 62.300 0.045 0.000 1.038 52 V CB 2.017 33.861 31.823 0.034 0.000 1.123 52 V HN 0.911 nan 8.190 nan 0.000 0.447 53 A N 1.556 124.397 122.820 0.035 0.000 2.555 53 A HA 0.350 4.671 4.320 0.001 0.000 0.233 53 A C 0.429 178.073 177.584 0.101 0.000 1.060 53 A CA 0.173 52.239 52.037 0.048 0.000 0.759 53 A CB -0.252 18.761 19.000 0.022 0.000 0.995 53 A HN 0.808 nan 8.150 nan 0.000 0.506 54 R N 2.030 122.573 120.500 0.072 0.000 3.097 54 R HA 0.031 4.372 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 4.780 4.556 0.001 0.000 0.332 55 H C -0.412 174.904 175.328 -0.022 0.000 1.094 55 H CA -1.300 54.727 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 3.942 124.415 120.570 -0.162 0.000 2.471 56 I HA 0.171 4.342 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 0.061 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 4.564 124.906 120.500 -0.262 0.000 2.810 57 R HA 0.832 5.173 4.340 0.001 0.000 0.245 57 R C -0.501 175.630 176.300 -0.283 0.000 1.168 57 R CA -1.060 54.842 56.100 -0.329 0.000 1.096 57 R CB 1.430 31.424 30.300 -0.510 0.000 1.259 57 R HN 0.802 nan 8.270 nan 0.000 0.518 58 G N -0.541 108.057 108.800 -0.337 0.000 2.744 58 G HA2 0.176 4.137 3.960 0.001 0.000 0.286 58 G HA3 0.176 4.137 3.960 0.001 0.000 0.286 58 G C -0.750 174.012 174.900 -0.230 0.000 1.497 58 G CA -0.439 44.483 45.100 -0.296 0.000 1.070 58 G HN 0.683 nan 8.290 nan 0.000 0.539 59 c N 4.938 123.462 118.600 -0.125 0.000 2.980 59 c HA 0.160 4.731 4.570 0.001 0.000 0.486 59 c C 2.358 176.408 174.090 -0.067 0.000 1.258 59 c CA 0.201 56.481 56.329 -0.081 0.000 1.481 59 c CB -2.361 40.139 42.510 -0.016 0.000 1.742 59 c HN 0.731 nan 8.230 nan 0.000 0.617 60 V N -0.064 119.790 119.914 -0.099 0.000 2.594 60 V HA -0.147 3.973 4.120 0.001 0.000 0.253 60 V C 2.211 178.301 176.094 -0.008 0.000 1.069 60 V CA 2.285 64.559 62.300 -0.043 0.000 1.082 60 V CB -1.651 30.152 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 4.475 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 -1.788 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 4.598 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 -0.220 121.021 121.223 0.030 0.000 2.920 63 L HA 0.265 4.606 4.340 0.001 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 42.744 42.059 0.037 0.000 1.321 63 L HN -0.119 nan 8.230 nan 0.000 0.555 64 K N 1.058 121.484 120.400 0.043 0.000 2.584 64 K HA 0.258 4.578 4.320 0.001 0.000 0.260 64 K C -2.802 173.828 176.600 0.050 0.000 0.949 64 K CA -1.141 55.174 56.287 0.046 0.000 0.888 64 K CB 2.265 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 -0.028 nan 4.420 nan 0.000 0.264 65 P C -0.218 177.124 177.300 0.069 0.000 1.173 65 P CA -0.032 63.112 63.100 0.074 0.000 0.761 65 P CB 0.548 32.299 31.700 0.084 0.000 0.794 66 c N 1.975 120.627 118.600 0.087 0.000 2.668 66 c HA 0.620 5.191 4.570 0.001 0.000 0.355 66 c C 0.030 174.191 174.090 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 0.422 nan 8.230 nan 0.000 0.495 67 V N 2.534 122.508 119.914 0.100 0.000 2.516 67 V HA 0.340 4.460 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 0.559 32.448 31.823 0.110 0.000 1.047 67 V HN 0.772 nan 8.190 nan 0.000 0.455 68 R N 2.728 123.358 120.500 0.218 0.000 2.561 68 R HA 0.129 4.469 4.340 0.001 0.000 0.347 68 R C -1.052 175.407 176.300 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 -0.291 0.000 0.916 68 R HN 0.466 nan 8.270 nan 0.000 0.410 69 F N 1.447 121.389 119.950 -0.013 0.000 2.458 69 F HA 0.196 4.723 4.527 0.001 0.000 0.330 69 F C 1.173 176.951 175.800 -0.037 0.000 1.082 69 F CA -1.295 56.705 58.000 -0.001 0.000 0.995 69 F CB 1.379 40.425 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 4.714 4.570 0.001 0.000 0.279 70 c C 0.793 174.874 174.090 -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 41.334 42.510 -0.228 0.000 2.027 70 c HN 0.710 nan 8.230 nan 0.000 0.496 71 c N -1.429 117.161 118.600 -0.017 0.000 3.119 71 c HA 0.550 5.121 4.570 0.001 0.000 0.359 71 c C -2.266 171.898 174.090 0.123 0.000 1.486 71 c CA -1.265 55.069 56.329 0.008 0.000 1.556 71 c CB 0.323 42.810 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 0.490 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 4.611 4.556 0.001 0.000 0.265 73 H C 0.536 176.163 175.328 0.498 0.000 0.953 73 H CA 0.953 57.287 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 0.022 120.289 120.400 -0.222 0.000 2.379 74 D HA -0.030 4.610 4.640 0.001 0.000 0.208 74 D C -0.220 176.097 176.300 0.028 0.000 1.065 74 D CA -0.328 53.530 54.000 -0.237 0.000 0.848 74 D CB -0.481 40.125 40.800 -0.324 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 0.401 4.957 4.556 0.001 0.000 0.339 75 H C -0.221 175.131 175.328 0.041 0.000 1.081 75 H CA -0.367 55.680 56.048 -0.000 0.000 1.432 75 H CB 1.513 31.281 29.762 0.010 0.000 1.462 75 H HN 0.094 nan 8.280 nan 0.000 0.557 76 I N 3.736 124.366 120.570 0.099 0.000 2.378 76 I HA 0.204 4.374 4.170 0.001 0.000 0.291 76 I C -0.297 175.881 176.117 0.102 0.000 0.992 76 I CA -1.125 60.236 61.300 0.101 0.000 1.154 76 I CB 0.659 38.704 38.000 0.075 0.000 1.315 76 I HN 0.523 nan 8.210 nan 0.000 0.448 77 M N 7.988 127.606 119.600 0.029 0.000 2.249 77 M HA 0.119 4.600 4.480 0.001 0.000 0.340 77 M C -0.631 175.688 176.300 0.032 0.000 1.166 77 M CA 0.930 56.229 55.300 -0.001 0.000 1.115 77 M CB 0.179 32.721 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 4.787 4.640 0.001 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 0.079 40.785 40.800 -0.157 0.000 1.261 78 D HN 0.832 nan 8.370 nan 0.000 0.544 79 N N 2.827 121.565 118.700 0.062 0.000 2.756 79 N HA -0.202 4.539 4.740 0.001 0.000 0.248 79 N C 0.922 176.484 175.510 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 37.333 38.487 0.015 0.000 0.946 79 N HN 0.785 nan 8.380 nan 0.000 0.548 80 G N -2.260 106.631 108.800 0.150 0.000 2.196 80 G HA2 -0.290 3.671 3.960 0.001 0.000 0.268 80 G HA3 -0.290 3.671 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 0.527 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 4.519 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 61.431 62.300 0.027 0.000 0.857 81 V CB 1.465 33.289 31.823 0.001 0.000 0.985 81 V HN 0.375 nan 8.190 nan 0.000 0.443 82 c N 5.953 124.603 118.600 0.084 0.000 2.638 82 c HA 0.201 4.771 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 56.379 56.329 0.154 0.000 1.651 82 c CB -1.500 41.109 42.510 0.165 0.000 2.495 82 c HN 0.735 nan 8.230 nan 0.000 0.606 83 Y N 2.333 122.655 120.300 0.037 0.000 2.376 83 Y HA 0.415 4.965 4.550 0.001 0.000 0.340 83 Y C -0.111 175.670 175.900 -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 3.375 123.405 120.400 -0.617 0.000 2.683 84 D HA 0.166 4.807 4.640 0.001 0.000 0.309 84 D C -0.844 175.037 176.300 -0.699 0.000 1.238 84 D CA 0.032 53.541 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 1.644 119.899 118.700 -0.742 0.000 2.536 85 N HA 0.157 4.898 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 -0.303 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 1.617 121.072 119.600 -0.241 0.000 2.143 86 M HA 0.164 4.645 4.480 0.001 0.000 0.348 86 M C 0.497 176.725 176.300 -0.121 0.000 1.375 86 M CA -0.203 55.009 55.300 -0.148 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 0.098 4.569 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 -0.625 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 4.482 4.640 0.001 0.000 0.203 88 D C 1.621 177.905 176.300 -0.025 0.000 0.988 88 D CA 1.535 55.516 54.000 -0.032 0.000 0.864 88 D CB -0.075 40.712 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 4.195 4.350 0.001 0.000 0.190 89 E C 1.771 178.356 176.600 -0.024 0.000 0.984 89 E CA 0.659 57.048 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 4.143 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 1.330 57.702 56.400 -0.048 0.000 0.801 90 E CB -0.164 29.504 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 4.198 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 41.641 42.059 -0.072 0.000 0.903 91 L HN 0.139 nan 8.230 nan 0.000 0.435 92 A N -0.798 122.012 122.820 -0.018 0.000 2.259 92 A HA -0.001 4.320 4.320 0.001 0.000 0.208 92 A C 1.290 178.881 177.584 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 18.820 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 0.201 4.552 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 0.660 30.357 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 4.891 4.340 0.001 0.000 0.274 94 L C -0.240 176.639 176.870 0.015 0.000 1.012 94 L CA -0.864 53.942 54.840 -0.057 0.000 0.859 94 L CB 1.044 42.965 42.059 -0.230 0.000 1.224 94 L HN -0.157 nan 8.230 nan 0.000 0.429 95 D N 7.289 127.728 120.400 0.066 0.000 2.899 95 D HA -0.040 4.600 4.640 0.001 0.000 0.254 95 D C -1.452 174.959 176.300 0.185 0.000 1.320 95 D CA -0.658 53.443 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 0.036 nan 4.420 nan 0.000 0.249 96 P C -0.330 176.955 177.300 -0.026 0.000 1.229 96 P CA -0.076 63.066 63.100 0.070 0.000 0.788 96 P CB -0.018 31.641 31.700 -0.069 0.000 1.072 97 F N 0.488 120.504 119.950 0.109 0.000 2.420 97 F HA 0.405 4.933 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 -1.145 56.925 58.000 0.116 0.000 1.059 97 F CB 0.820 39.878 39.000 0.097 0.000 1.128 97 F HN -0.314 nan 8.300 nan 0.000 0.475 98 L N 3.056 124.452 121.223 0.288 0.000 2.334 98 L HA 0.488 4.829 4.340 0.001 0.000 0.270 98 L C -0.307 176.672 176.870 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 43.408 42.059 0.241 0.000 1.271 98 L HN 0.489 nan 8.230 nan 0.000 0.443 99 N N 1.706 120.470 118.700 0.108 0.000 2.422 99 N HA 0.379 5.120 4.740 0.001 0.000 0.266 99 N C -0.904 174.629 175.510 0.038 0.000 1.007 99 N CA -0.221 52.859 53.050 0.050 0.000 0.941 99 N CB 2.109 40.575 38.487 -0.035 0.000 1.115 99 N HN 0.350 nan 8.380 nan 0.000 0.492 100 V N 0.235 120.187 119.914 0.063 0.000 2.540 100 V HA 0.567 4.688 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 1.679 33.579 31.823 0.128 0.000 0.992 100 V HN 0.500 nan 8.190 nan 0.000 0.428 101 T N 7.857 122.416 114.554 0.008 0.000 2.723 101 T HA 0.518 4.869 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 0.171 69.024 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 4.554 4.340 0.001 0.000 0.250 102 L C 1.824 178.798 176.870 0.174 0.000 1.224 102 L CA -0.754 54.190 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 4.442 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 56.074 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 -0.826 119.612 120.400 0.064 0.000 2.378 104 D HA 0.085 4.726 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 -0.208 40.620 40.800 0.047 0.000 0.895 104 D HN 0.239 nan 8.370 nan 0.000 0.532 105 G N -0.333 108.530 108.800 0.105 0.000 2.179 105 G HA2 -0.300 3.661 3.960 0.001 0.000 0.260 105 G HA3 -0.300 3.661 3.960 0.001 0.000 0.260 105 G C 0.441 175.401 174.900 0.100 0.000 0.977 105 G CA 0.487 45.661 45.100 0.124 0.000 0.641 105 G HN 0.864 nan 8.290 nan 0.000 0.533 106 S N -1.067 114.682 115.700 0.083 0.000 2.713 106 S HA 0.805 5.276 4.470 0.001 0.000 0.283 106 S C -0.063 174.573 174.600 0.060 0.000 1.161 106 S CA -0.354 57.882 58.200 0.060 0.000 0.999 106 S CB 2.744 65.973 63.200 0.048 0.000 1.039 106 S HN 0.951 nan 8.310 nan 0.000 0.548 107 V N 1.569 121.505 119.914 0.038 0.000 2.435 107 V HA 0.710 4.831 4.120 0.001 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 1.414 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 4.363 120.096 115.700 0.055 0.000 2.521 108 S HA 0.573 5.044 4.470 0.001 0.000 0.295 108 S C -0.475 174.181 174.600 0.095 0.000 1.098 108 S CA -0.850 57.392 58.200 0.070 0.000 0.999 108 S CB 1.310 64.558 63.200 0.080 0.000 1.034 108 S HN 0.781 nan 8.310 nan 0.000 0.483 109 R N 3.284 123.848 120.500 0.107 0.000 2.347 109 R HA 0.371 4.711 4.340 0.001 0.000 0.304 109 R C -0.689 175.776 176.300 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 3.257 123.943 120.500 0.309 0.000 2.532 110 R HA 0.122 4.463 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 1.348 31.751 30.300 0.171 0.000 1.182 110 R HN 0.702 nan 8.270 nan 0.000 0.442 111 H N 2.430 121.457 119.070 -0.070 0.000 3.094 111 H HA -0.091 4.466 4.556 0.001 0.000 0.320 111 H C 1.204 176.441 175.328 -0.151 0.000 1.000 111 H CA 0.513 56.329 56.048 -0.387 0.000 1.413 111 H CB 0.390 29.923 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 -0.049 4.479 4.527 0.001 0.000 0.300 112 F C 1.903 177.642 175.800 -0.102 0.000 1.090 112 F CA 1.412 59.317 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 -0.457 119.267 120.400 -1.127 0.000 2.367 113 K HA 0.086 4.407 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 31.946 32.500 -1.093 0.000 0.894 113 K HN 0.164 nan 8.250 nan 0.000 0.540 114 N N 1.168 119.847 118.700 -0.034 0.000 2.428 114 N HA -0.036 4.705 4.740 0.001 0.000 0.181 114 N C 0.750 176.197 175.510 -0.105 0.000 1.028 114 N CA 0.903 53.843 53.050 -0.184 0.000 0.877 114 N CB 0.243 38.450 38.487 -0.466 0.000 1.064 114 N HN 0.237 nan 8.380 nan 0.000 0.434 115 E N 0.381 120.562 120.200 -0.033 0.000 2.481 115 E HA 0.144 4.495 4.350 0.001 0.000 0.195 115 E C 0.278 176.882 176.600 0.007 0.000 1.047 115 E CA 0.331 56.732 56.400 0.002 0.000 0.867 115 E CB 0.520 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 -0.031 121.181 121.223 -0.018 0.000 2.194 116 L HA 0.540 4.881 4.340 0.001 0.000 0.248 116 L C -0.337 176.507 176.870 -0.043 0.000 1.071 116 L CA -1.187 53.648 54.840 -0.009 0.000 0.901 116 L CB 1.506 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 1.334 121.891 120.570 -0.021 0.000 2.382 117 I HA 0.223 4.394 4.170 0.001 0.000 0.285 117 I C -0.525 175.564 176.117 -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 7.295 127.157 119.914 -0.088 0.000 2.397 118 V HA 0.059 4.180 4.120 0.001 0.000 0.262 118 V C 0.340 176.455 176.094 0.035 0.000 1.047 118 V CA -0.174 62.038 62.300 -0.146 0.000 1.003 118 V CB 0.197 31.881 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 0.361 176.410 176.000 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 2.716 123.994 121.300 -0.035 0.000 2.741 120 W HA 0.116 4.776 4.660 0.001 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 0.027 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 2.025 122.019 120.400 -0.678 0.000 2.349 121 D HA 0.046 4.687 4.640 0.001 0.000 0.224 121 D C 0.510 176.595 176.300 -0.360 0.000 1.029 121 D CA 0.170 53.826 54.000 -0.574 0.000 0.879 121 D CB -0.522 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 1.914 122.928 121.223 -0.348 0.000 2.416 122 L HA 0.252 4.593 4.340 0.001 0.000 0.272 122 L C -1.724 175.013 176.870 -0.221 0.000 1.161 122 L CA -1.766 52.827 54.840 -0.412 0.000 0.845 122 L CB 0.116 41.891 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 -0.285 177.046 177.300 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 4.483 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 -1.067 54.255 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 0.609 63.737 63.100 0.046 0.000 0.769 125 P CB -0.389 31.305 31.700 -0.010 0.000 0.807 126 c N -3.484 115.134 118.600 0.030 0.000 2.885 126 c HA 0.346 4.917 4.570 0.001 0.000 0.343 126 c C -1.248 172.860 174.090 0.030 0.000 1.168 126 c CA -1.594 54.754 56.329 0.032 0.000 1.106 126 c CB -0.254 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 0.523 120.942 120.400 0.032 0.000 2.302 127 D HA 0.496 5.137 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 1.011 41.828 40.800 0.028 0.000 1.200 127 D HN 2.497 nan 8.370 nan 0.000 0.429 128 G N 3.278 112.100 108.800 0.038 0.000 2.502 128 G HA2 -0.201 3.760 3.960 0.001 0.000 0.273 128 G HA3 -0.201 3.760 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 0.183 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 0.873 120.514 119.600 0.067 0.000 2.423 129 M HA 0.670 5.151 4.480 0.001 0.000 0.335 129 M C 0.460 176.788 176.300 0.046 0.000 1.177 129 M CA -1.000 54.329 55.300 0.049 0.000 1.038 129 M CB 1.495 34.117 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 0.578 5.106 4.527 0.001 0.000 0.359 130 F C -0.386 175.215 175.800 -0.332 0.000 1.122 130 F CA -1.372 56.478 58.000 -0.250 0.000 1.120 130 F CB -0.136 38.727 39.000 -0.229 0.000 1.142 130 F HN 0.522 nan 8.300 nan 0.000 0.483 131 Y N 3.290 123.367 120.300 -0.372 0.000 2.220 131 Y HA 0.658 5.208 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 0.092 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 0.782 122.147 121.223 0.236 0.000 2.354 132 L HA 0.378 4.719 4.340 0.001 0.000 0.264 132 L C -1.018 176.117 176.870 0.441 0.000 1.008 132 L CA -0.905 54.123 54.840 0.314 0.000 0.819 132 L CB 2.070 44.263 42.059 0.222 0.000 1.339 132 L HN 0.726 nan 8.230 nan 0.000 0.420 133 D N 0.989 121.620 120.400 0.385 0.000 2.405 133 D HA 0.096 4.736 4.640 0.001 0.000 0.264 133 D C 0.473 176.908 176.300 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 0.621 nan 8.370 nan 0.000 0.514 134 N N 2.451 121.263 118.700 0.186 0.000 2.314 134 N HA -0.261 4.480 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 -0.412 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 -0.081 120.440 120.500 0.035 0.000 2.170 135 R HA -0.027 4.313 4.340 0.001 0.000 0.242 135 R C -0.158 176.156 176.300 0.022 0.000 1.145 135 R CA 0.952 57.062 56.100 0.015 0.000 0.984 135 R CB -0.306 30.012 30.300 0.031 0.000 0.869 135 R HN 0.390 nan 8.270 nan 0.000 0.455 136 E N 0.943 121.167 120.200 0.039 0.000 2.174 136 E HA -0.012 4.339 4.350 0.001 0.000 0.282 136 E C 0.655 177.255 176.600 0.001 0.000 0.992 136 E CA -0.112 56.298 56.400 0.016 0.000 0.803 136 E CB 1.283 30.992 29.700 0.015 0.000 1.090 136 E HN 0.320 nan 8.360 nan 0.000 0.396 137 E N 2.498 122.695 120.200 -0.004 0.000 2.208 137 E HA -0.349 4.002 4.350 0.001 0.000 0.202 137 E C 0.765 177.372 176.600 0.010 0.000 1.014 137 E CA 1.607 58.014 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 0.955 120.711 119.800 -0.073 0.000 2.123 138 Q HA -0.068 4.272 4.340 0.001 0.000 0.199 138 Q C 1.038 176.976 176.000 -0.104 0.000 0.966 138 Q CA 1.583 57.250 55.803 -0.227 0.000 0.845 138 Q CB 0.025 28.436 28.738 -0.546 0.000 0.907 138 Q HN 0.289 nan 8.270 nan 0.000 0.439 139 D N 0.309 120.694 120.400 -0.025 0.000 2.324 139 D HA 0.015 4.655 4.640 0.001 0.000 0.235 139 D C -0.386 175.987 176.300 0.122 0.000 1.095 139 D CA 0.157 54.211 54.000 0.090 0.000 0.871 139 D CB 0.204 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 4.527 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 56.121 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 -2.726 117.146 120.300 -0.714 0.000 2.764 141 Y HA 0.487 5.038 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 56.478 58.100 -0.888 0.000 1.065 141 Y CB 1.280 39.434 38.460 -0.510 0.000 1.319 141 Y HN 0.310 nan 8.280 nan 0.000 0.453 142 T N 3.334 117.541 114.554 -0.578 0.000 2.965 142 T HA 0.434 4.784 4.350 0.001 0.000 0.306 142 T C -1.865 172.538 174.700 -0.495 0.000 0.991 142 T CA -0.340 61.446 62.100 -0.523 0.000 1.001 142 T CB 0.935 69.563 68.868 -0.400 0.000 0.984 142 T HN 0.766 nan 8.240 nan 0.000 0.446 143 L N 5.010 126.074 121.223 -0.265 0.000 2.262 143 L HA 0.674 5.015 4.340 0.001 0.000 0.288 143 L C -1.066 175.735 176.870 -0.116 0.000 1.035 143 L CA -0.464 54.308 54.840 -0.114 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 4.757 4.527 0.001 0.000 0.319 144 F C 1.719 177.593 175.800 0.124 0.000 1.155 144 F CA 0.099 58.160 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 0.928 121.328 120.200 0.333 0.000 2.110 145 E HA -0.255 4.096 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 1.743 58.277 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 -0.652 118.167 118.700 0.198 0.000 2.573 146 N HA -0.013 4.728 4.740 0.001 0.000 0.187 146 N C 1.243 176.873 175.510 0.199 0.000 1.107 146 N CA 1.103 54.243 53.050 0.149 0.000 0.918 146 N CB 0.178 38.712 38.487 0.079 0.000 0.966 146 N HN 0.288 nan 8.380 nan 0.000 0.448 147 G N -1.867 107.103 108.800 0.283 0.000 2.176 147 G HA2 -0.263 3.698 3.960 0.001 0.000 0.232 147 G HA3 -0.263 3.698 3.960 0.001 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 1.698 116.471 114.554 0.366 0.000 2.750 148 T HA 0.378 4.729 4.350 0.001 0.000 0.286 148 T C -0.149 174.777 174.700 0.377 0.000 0.911 148 T CA 0.069 62.384 62.100 0.357 0.000 1.130 148 T CB 0.192 69.213 68.868 0.254 0.000 0.873 148 T HN 0.378 nan 8.240 nan 0.000 0.536 149 F N 6.153 126.141 119.950 0.063 0.000 2.421 149 F HA 0.499 5.027 4.527 0.001 0.000 0.358 149 F C -0.565 175.325 175.800 0.149 0.000 1.115 149 F CA -1.243 56.646 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 7.533 127.170 119.950 -0.521 0.000 2.469 150 F HA 0.584 5.112 4.527 0.001 0.000 0.332 150 F C -0.816 174.808 175.800 -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 40.138 39.000 0.067 0.000 1.137 150 F HN 0.479 nan 8.300 nan 0.000 0.463 151 R N 4.215 124.736 120.500 0.035 0.000 2.460 151 R HA 0.291 4.632 4.340 0.001 0.000 0.303 151 R C 0.704 176.842 176.300 -0.270 0.000 0.968 151 R CA -0.408 55.673 56.100 -0.031 0.000 0.889 151 R CB 0.938 31.438 30.300 0.333 0.000 1.123 151 R HN 0.898 nan 8.270 nan 0.000 0.455 152 H N 2.608 121.477 119.070 -0.335 0.000 2.448 152 H HA -0.090 4.467 4.556 0.001 0.000 0.292 152 H C 1.192 176.505 175.328 -0.024 0.000 1.035 152 H CA 0.500 56.354 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 2.810 122.799 119.950 0.065 0.000 2.026 153 F HA -0.215 4.313 4.527 0.001 0.000 0.296 153 F C 1.532 177.371 175.800 0.066 0.000 1.133 153 F CA 1.728 59.766 58.000 0.063 0.000 1.188 153 F CB -0.207 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 -0.480 119.923 120.400 0.005 0.000 2.643 154 D HA 0.066 4.707 4.640 0.001 0.000 0.244 154 D C -0.081 176.275 176.300 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 0.054 120.653 120.500 0.165 0.000 2.828 155 R HA -0.143 4.198 4.340 0.001 0.000 0.233 155 R C -0.134 176.449 176.300 0.472 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 -2.242 117.968 119.914 0.493 0.000 2.540 156 V HA 0.537 4.658 4.120 0.001 0.000 0.302 156 V C 0.407 176.765 176.094 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 34.304 31.823 0.266 0.000 0.992 156 V HN 0.169 nan 8.190 nan 0.000 0.428 157 T N 6.774 121.485 114.554 0.263 0.000 2.837 157 T HA 0.697 5.048 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 0.991 69.895 68.868 0.060 0.000 0.947 157 T HN 0.654 nan 8.240 nan 0.000 0.472 158 L N 3.087 124.506 121.223 0.327 0.000 2.346 158 L HA 0.570 4.911 4.340 0.001 0.000 0.276 158 L C 0.469 177.535 176.870 0.325 0.000 1.006 158 L CA -0.981 54.042 54.840 0.305 0.000 0.817 158 L CB 1.819 44.088 42.059 0.350 0.000 1.272 158 L HN 0.378 nan 8.230 nan 0.000 0.421 159 R N 1.579 122.207 120.500 0.213 0.000 2.404 159 R HA 0.248 4.588 4.340 0.001 0.000 0.291 159 R C 0.689 177.064 176.300 0.126 0.000 1.025 159 R CA -0.703 55.496 56.100 0.165 0.000 0.991 159 R CB 1.387 31.710 30.300 0.038 0.000 1.053 159 R HN 0.505 nan 8.270 nan 0.000 0.479 160 K N 1.621 122.089 120.400 0.113 0.000 2.587 160 K HA -0.253 4.067 4.320 0.001 0.000 0.196 160 K C 1.393 177.806 176.600 -0.311 0.000 1.046 160 K CA 1.326 57.532 56.287 -0.136 0.000 0.930 160 K CB -0.025 32.470 32.500 -0.009 0.000 0.771 160 K HN 0.396 nan 8.250 nan 0.000 0.492 161 R N 0.681 120.837 120.500 -0.573 0.000 2.127 161 R HA -0.052 4.289 4.340 0.001 0.000 0.217 161 R C 1.371 177.499 176.300 -0.288 0.000 1.074 161 R CA 0.867 56.383 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 -0.775 119.339 120.200 -0.143 0.000 2.489 162 E HA -0.025 4.326 4.350 0.001 0.000 0.193 162 E C -0.527 176.082 176.600 0.015 0.000 1.057 162 E CA 0.240 56.627 56.400 -0.021 0.000 0.866 162 E CB 0.427 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 -1.143 119.094 120.300 -0.106 0.000 2.670 163 Y HA 0.550 5.100 4.550 0.001 0.000 0.334 163 Y C -1.303 174.537 175.900 -0.099 0.000 1.185 163 Y CA -2.125 55.849 58.100 -0.211 0.000 1.053 163 Y CB 1.095 39.280 38.460 -0.460 0.000 1.298 163 Y HN -0.028 nan 8.280 nan 0.000 0.459 164 c N 1.398 119.912 118.600 -0.142 0.000 3.199 164 c HA 0.750 5.321 4.570 0.001 0.000 0.392 164 c C -1.344 172.752 174.090 0.011 0.000 1.050 164 c CA -1.177 55.065 56.329 -0.145 0.000 1.222 164 c CB 0.380 42.795 42.510 -0.158 0.000 1.595 164 c HN 1.156 nan 8.230 nan 0.000 0.560 165 L N 2.134 123.398 121.223 0.069 0.000 2.416 165 L HA 0.866 5.207 4.340 0.001 0.000 0.262 165 L C -0.011 176.551 176.870 -0.514 0.000 1.093 165 L CA -0.012 54.807 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 4.605 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 1.100 29.450 28.738 -0.646 0.000 1.506 166 Q HN 0.516 nan 8.270 nan 0.000 0.399 167 H N 1.148 120.013 119.070 -0.342 0.000 2.929 167 H HA 0.494 5.051 4.556 0.001 0.000 0.317 167 H C -0.699 174.592 175.328 -0.061 0.000 1.031 167 H CA 0.140 56.086 56.048 -0.170 0.000 1.466 167 H CB 0.606 30.264 29.762 -0.174 0.000 1.482 167 H HN 0.433 nan 8.280 nan 0.000 0.561 168 L N 2.971 124.294 121.223 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 1.889 43.963 42.059 0.024 0.000 1.285 168 L HN 0.541 nan 8.230 nan 0.000 0.409 169 T N 4.654 119.209 114.554 0.003 0.000 2.799 169 T HA 0.307 4.658 4.350 0.001 0.000 0.296 169 T C -0.287 174.364 174.700 -0.081 0.000 0.947 169 T CA 0.387 62.506 62.100 0.032 0.000 1.141 169 T CB -0.125 68.733 68.868 -0.017 0.000 0.891 169 T HN 0.209 nan 8.240 nan 0.000 0.533 170 F N 1.085 120.978 119.950 -0.095 0.000 2.544 170 F HA 0.719 5.246 4.527 0.001 0.000 0.378 170 F C 0.514 176.284 175.800 -0.050 0.000 1.112 170 F CA -1.533 56.410 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 4.704 4.320 0.001 0.000 0.283 171 A C -1.294 176.345 177.584 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 4.978 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 0.270 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 3.583 3.960 0.001 0.000 0.327 173 G HA3 -0.378 3.583 3.960 0.001 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 2.713 121.423 118.700 0.015 0.000 2.235 174 N HA 0.520 5.261 4.740 0.001 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 5.094 4.320 0.001 0.000 0.167 175 A C -0.305 177.293 177.584 0.025 0.000 0.997 175 A CA -0.339 51.708 52.037 0.018 0.000 0.865 175 A CB 1.106 20.115 19.000 0.016 0.000 1.484 175 A HN -0.001 nan 8.150 nan 0.000 0.688 176 T N 0.070 114.641 114.554 0.028 0.000 3.933 176 T HA 0.536 4.887 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 0.255 62.378 62.100 0.038 0.000 1.082 176 T CB 0.177 69.061 68.868 0.026 0.000 1.158 176 T HN 1.699 nan 8.240 nan 0.000 0.472 177 S N 4.787 120.528 115.700 0.067 0.000 2.548 177 S HA 0.834 5.305 4.470 0.001 0.000 0.286 177 S C -0.775 173.879 174.600 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 0.586 4.757 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 39.637 38.000 0.025 0.000 1.342 178 I HN 0.733 nan 8.210 nan 0.000 0.457 179 R N 6.810 127.317 120.500 0.012 0.000 2.651 179 R HA 0.548 4.888 4.340 0.001 0.000 0.278 179 R C -1.303 175.019 176.300 0.038 0.000 1.010 179 R CA -0.732 55.326 56.100 -0.070 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 3.480 124.083 120.570 0.056 0.000 2.587 180 I HA 0.170 4.340 4.170 0.001 0.000 0.284 180 I C 0.269 176.455 176.117 0.114 0.000 1.134 180 I CA 0.241 61.564 61.300 0.039 0.000 1.410 180 I CB 0.957 38.955 38.000 -0.003 0.000 1.392 180 I HN 0.630 nan 8.210 nan 0.000 0.545 181 A N 9.645 132.572 122.820 0.178 0.000 2.350 181 A HA 0.823 5.143 4.320 0.001 0.000 0.324 181 A C -2.522 175.192 177.584 0.216 0.000 1.118 181 A CA -1.668 50.522 52.037 0.255 0.000 0.783 181 A CB 1.306 20.555 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 -1.076 176.214 177.300 -0.017 0.000 1.261 182 P CA 0.079 63.150 63.100 -0.048 0.000 0.800 182 P CB 0.611 32.061 31.700 -0.417 0.000 1.066 183 H N 0.676 119.574 119.070 -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 -0.545 55.304 56.048 -0.332 0.000 1.288 183 H CB 1.614 31.262 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 5.021 4.740 0.001 0.000 0.292 184 N C -0.772 174.311 175.510 -0.711 0.000 1.193 184 N CA -0.390 52.180 53.050 -0.800 0.000 0.878 184 N CB 1.400 39.366 38.487 -0.868 0.000 1.252 184 N HN 0.433 nan 8.380 nan 0.000 0.520 185 c N 1.436 119.905 118.600 -0.219 0.000 2.347 185 c HA 0.242 4.813 4.570 0.001 0.000 0.353 185 c C 1.844 176.110 174.090 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 0.663 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 0.134 4.474 4.340 0.001 0.000 0.232 186 L C 1.075 178.045 176.870 0.166 0.000 1.149 186 L CA 1.482 56.534 54.840 0.354 0.000 0.872 186 L CB -0.652 41.520 42.059 0.189 0.000 0.992 186 L HN 0.816 nan 8.230 nan 0.000 0.447 187 I N -6.849 113.803 120.570 0.138 0.000 3.481 187 I HA 0.233 4.404 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 4.121 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