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 1u1z_1_A DATA FIRST_RESID 3 DATA SEQUENCE DINEIREYLP HRYPFLLVDR VVELDIEGKR IRAYKNVSIN EPFFNGHFPE DATA SEQUENCE HPIXPGVLII EAXAQAAGIL GFKXLDVKPX XXTLYYFVGS DKLRFRQPVL DATA SEQUENCE PGDQLQLHAK FISVKRSIWK FDCHATVDDK PVCSAEIICA ERK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.277 176.300 -0.038 0.000 2.045 3 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 3 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 4 I N 0.536 121.081 120.570 -0.041 0.000 2.264 4 I HA -0.153 4.017 4.170 0.000 0.000 0.248 4 I C 1.345 177.457 176.117 -0.008 0.000 1.111 4 I CA 1.586 62.867 61.300 -0.032 0.000 1.382 4 I CB -0.646 37.339 38.000 -0.026 0.000 1.060 4 I HN 0.406 nan 8.210 nan 0.000 0.418 5 N N 0.461 119.160 118.700 -0.001 0.000 2.223 5 N HA -0.189 4.551 4.740 0.000 0.000 0.185 5 N C 1.712 177.233 175.510 0.019 0.000 1.016 5 N CA 1.489 54.542 53.050 0.006 0.000 0.863 5 N CB -0.158 38.331 38.487 0.003 0.000 0.983 5 N HN 0.586 nan 8.380 nan 0.000 0.429 6 E N 0.665 120.887 120.200 0.037 0.000 2.076 6 E HA 0.031 4.381 4.350 0.000 0.000 0.190 6 E C 2.075 178.766 176.600 0.152 0.000 0.979 6 E CA 0.312 56.769 56.400 0.095 0.000 0.807 6 E CB 0.052 29.816 29.700 0.106 0.000 0.761 6 E HN 0.285 nan 8.360 nan 0.000 0.454 7 I N 0.912 121.533 120.570 0.085 0.000 2.208 7 I HA -0.281 3.889 4.170 0.000 0.000 0.245 7 I C 2.210 178.373 176.117 0.077 0.000 1.097 7 I CA 1.161 62.505 61.300 0.073 0.000 1.363 7 I CB -0.141 37.847 38.000 -0.019 0.000 1.051 7 I HN -0.040 nan 8.210 nan 0.000 0.413 8 R N 0.431 120.955 120.500 0.039 0.000 2.357 8 R HA -0.089 4.251 4.340 0.000 0.000 0.202 8 R C 1.516 177.817 176.300 0.001 0.000 1.047 8 R CA 0.557 56.675 56.100 0.029 0.000 1.034 8 R CB -0.055 30.258 30.300 0.020 0.000 0.875 8 R HN 0.425 nan 8.270 nan 0.000 0.473 9 E N -1.799 118.383 120.200 -0.029 0.000 2.460 9 E HA -0.011 4.339 4.350 0.000 0.000 0.200 9 E C 0.144 176.509 176.600 -0.392 0.000 1.011 9 E CA 0.351 56.625 56.400 -0.210 0.000 0.912 9 E CB 0.544 30.065 29.700 -0.298 0.000 0.953 9 E HN 0.362 nan 8.360 nan 0.000 0.494 10 Y N -0.521 119.818 120.300 0.066 0.000 2.453 10 Y HA 0.320 4.870 4.550 0.000 0.000 0.247 10 Y C 0.221 176.158 175.900 0.062 0.000 1.124 10 Y CA -0.003 58.184 58.100 0.146 0.000 1.243 10 Y CB 1.095 39.587 38.460 0.053 0.000 1.213 10 Y HN -0.164 nan 8.280 nan 0.000 0.523 11 L N 2.122 123.421 121.223 0.126 0.000 2.386 11 L HA 0.393 4.733 4.340 0.000 0.000 0.271 11 L C -1.844 175.129 176.870 0.173 0.000 0.993 11 L CA -1.674 53.233 54.840 0.111 0.000 0.819 11 L CB 2.725 44.814 42.059 0.051 0.000 1.294 11 L HN -0.240 nan 8.230 nan 0.000 0.414 12 P HA 0.025 nan 4.420 nan 0.000 0.255 12 P C -0.039 177.270 177.300 0.014 0.000 1.248 12 P CA 0.076 63.208 63.100 0.053 0.000 0.807 12 P CB 0.107 31.806 31.700 -0.002 0.000 1.150 13 H N 0.926 120.014 119.070 0.029 0.000 2.928 13 H HA 0.296 4.852 4.556 0.000 0.000 0.338 13 H C 1.007 176.371 175.328 0.060 0.000 1.047 13 H CA 0.670 56.750 56.048 0.053 0.000 1.435 13 H CB 0.326 30.119 29.762 0.052 0.000 1.428 13 H HN -0.083 nan 8.280 nan 0.000 0.590 14 R N 1.191 121.801 120.500 0.184 0.000 2.855 14 R HA 0.187 4.527 4.340 0.000 0.000 0.266 14 R C -0.885 175.537 176.300 0.205 0.000 1.034 14 R CA -1.324 54.875 56.100 0.165 0.000 0.944 14 R CB 0.923 31.295 30.300 0.120 0.000 1.219 14 R HN 0.676 nan 8.270 nan 0.000 0.474 15 Y N 3.737 124.088 120.300 0.086 0.000 2.904 15 Y HA -0.017 4.533 4.550 0.000 0.000 0.336 15 Y C -1.088 174.879 175.900 0.111 0.000 1.263 15 Y CA -0.097 58.057 58.100 0.090 0.000 1.547 15 Y CB 0.568 39.062 38.460 0.057 0.000 1.272 15 Y HN 0.308 nan 8.280 nan 0.000 0.596 16 P HA 0.160 nan 4.420 nan 0.000 0.231 16 P C -0.778 176.475 177.300 -0.078 0.000 1.833 16 P CA 0.281 62.934 63.100 -0.746 0.000 1.023 16 P CB -0.379 30.770 31.700 -0.919 0.000 1.643 17 F N 0.262 120.133 119.950 -0.132 0.000 2.815 17 F HA 0.265 4.792 4.527 0.000 0.000 0.323 17 F C 0.011 175.809 175.800 -0.003 0.000 1.151 17 F CA -0.535 57.428 58.000 -0.060 0.000 1.191 17 F CB 0.782 39.769 39.000 -0.022 0.000 1.069 17 F HN -0.111 nan 8.300 nan 0.000 0.514 18 L N 2.048 123.300 121.223 0.047 0.000 2.264 18 L HA 0.443 4.783 4.340 0.000 0.000 0.287 18 L C -0.414 176.395 176.870 -0.100 0.000 1.039 18 L CA 0.185 55.026 54.840 0.002 0.000 0.829 18 L CB 0.506 42.606 42.059 0.068 0.000 1.211 18 L HN 0.165 nan 8.230 nan 0.000 0.427 19 L N 6.187 127.288 121.223 -0.203 0.000 3.062 19 L HA 0.388 4.728 4.340 0.000 0.000 0.255 19 L C -0.685 176.079 176.870 -0.177 0.000 1.274 19 L CA -0.233 54.481 54.840 -0.210 0.000 1.047 19 L CB 0.300 42.166 42.059 -0.322 0.000 1.402 19 L HN 0.325 nan 8.230 nan 0.000 0.550 20 V N -1.221 118.598 119.914 -0.159 0.000 2.482 20 V HA 0.247 4.367 4.120 0.000 0.000 0.295 20 V C -0.070 175.932 176.094 -0.154 0.000 1.026 20 V CA -0.496 61.703 62.300 -0.168 0.000 0.856 20 V CB 1.959 33.663 31.823 -0.199 0.000 1.001 20 V HN 0.122 nan 8.190 nan 0.000 0.424 21 D N 2.849 123.140 120.400 -0.180 0.000 2.301 21 D HA 0.122 4.762 4.640 0.000 0.000 0.206 21 D C 0.858 176.970 176.300 -0.314 0.000 0.979 21 D CA 0.647 54.538 54.000 -0.183 0.000 0.874 21 D CB 0.970 41.717 40.800 -0.088 0.000 0.968 21 D HN 0.504 nan 8.370 nan 0.000 0.510 22 R N -0.048 120.131 120.500 -0.534 0.000 2.604 22 R HA 0.315 4.655 4.340 0.000 0.000 0.261 22 R C -2.105 173.909 176.300 -0.477 0.000 1.080 22 R CA -0.420 55.357 56.100 -0.538 0.000 0.917 22 R CB 1.635 31.500 30.300 -0.726 0.000 1.252 22 R HN -0.277 nan 8.270 nan 0.000 0.456 23 V N 5.484 125.238 119.914 -0.267 0.000 2.328 23 V HA 0.138 4.258 4.120 0.000 0.000 0.278 23 V C 1.312 177.337 176.094 -0.115 0.000 1.021 23 V CA -0.250 61.943 62.300 -0.178 0.000 0.838 23 V CB 1.239 32.982 31.823 -0.134 0.000 0.999 23 V HN 0.734 nan 8.190 nan 0.000 0.447 24 V N 1.716 121.592 119.914 -0.064 0.000 2.446 24 V HA 0.233 4.353 4.120 0.000 0.000 0.244 24 V C 0.699 176.795 176.094 0.003 0.000 1.039 24 V CA 0.940 63.245 62.300 0.008 0.000 1.045 24 V CB -0.048 31.828 31.823 0.088 0.000 0.681 24 V HN 0.798 nan 8.190 nan 0.000 0.459 25 E N -0.057 120.141 120.200 -0.004 0.000 2.275 25 E HA 0.519 4.869 4.350 0.000 0.000 0.270 25 E C -1.877 174.720 176.600 -0.005 0.000 0.882 25 E CA -0.841 55.562 56.400 0.004 0.000 0.758 25 E CB 2.276 31.993 29.700 0.027 0.000 1.195 25 E HN 0.349 nan 8.360 nan 0.000 0.419 26 L N 4.899 126.115 121.223 -0.010 0.000 2.384 26 L HA 0.368 4.708 4.340 0.000 0.000 0.261 26 L C -1.121 175.752 176.870 0.004 0.000 1.024 26 L CA -0.413 54.417 54.840 -0.017 0.000 0.899 26 L CB 1.184 43.211 42.059 -0.054 0.000 1.243 26 L HN 0.411 nan 8.230 nan 0.000 0.449 27 D N 3.711 124.128 120.400 0.029 0.000 2.453 27 D HA 0.049 4.690 4.640 0.000 0.000 0.223 27 D C 1.127 177.453 176.300 0.043 0.000 1.183 27 D CA 0.016 54.039 54.000 0.039 0.000 0.933 27 D CB 0.711 41.544 40.800 0.056 0.000 1.038 27 D HN 0.558 nan 8.370 nan 0.000 0.513 28 I N 3.117 123.702 120.570 0.025 0.000 2.546 28 I HA -0.137 4.033 4.170 0.000 0.000 0.255 28 I C 1.952 178.085 176.117 0.027 0.000 1.163 28 I CA 1.009 62.322 61.300 0.021 0.000 1.457 28 I CB 0.163 38.167 38.000 0.006 0.000 1.092 28 I HN 0.354 nan 8.210 nan 0.000 0.434 29 E N 0.227 120.445 120.200 0.030 0.000 2.015 29 E HA -0.111 4.239 4.350 0.000 0.000 0.191 29 E C 2.056 178.685 176.600 0.047 0.000 0.991 29 E CA 1.458 57.877 56.400 0.032 0.000 0.802 29 E CB -0.702 29.015 29.700 0.029 0.000 0.759 29 E HN 0.517 nan 8.360 nan 0.000 0.447 30 G N 0.293 109.129 108.800 0.060 0.000 2.920 30 G HA2 -0.111 3.849 3.960 0.000 0.000 0.208 30 G HA3 -0.111 3.849 3.960 0.000 0.000 0.208 30 G C 0.406 175.379 174.900 0.121 0.000 1.159 30 G CA 0.101 45.250 45.100 0.081 0.000 0.784 30 G HN 0.163 nan 8.290 nan 0.000 0.535 31 K N -0.493 119.976 120.400 0.115 0.000 3.244 31 K HA -0.201 4.119 4.320 0.000 0.000 0.270 31 K C 0.448 177.198 176.600 0.250 0.000 1.016 31 K CA 0.993 57.380 56.287 0.166 0.000 0.754 31 K CB -1.128 31.503 32.500 0.219 0.000 1.326 31 K HN 0.837 nan 8.250 nan 0.000 0.465 32 R N -0.460 120.152 120.500 0.187 0.000 2.692 32 R HA 0.702 5.042 4.340 0.000 0.000 0.269 32 R C -1.228 175.151 176.300 0.133 0.000 1.030 32 R CA -1.153 55.067 56.100 0.199 0.000 0.882 32 R CB 1.352 31.761 30.300 0.181 0.000 1.250 32 R HN 0.123 nan 8.270 nan 0.000 0.465 33 I N 0.475 121.118 120.570 0.122 0.000 2.828 33 I HA 0.556 4.726 4.170 0.000 0.000 0.302 33 I C -1.203 174.938 176.117 0.041 0.000 1.101 33 I CA -1.346 59.984 61.300 0.051 0.000 1.031 33 I CB 2.459 40.454 38.000 -0.007 0.000 1.231 33 I HN 0.685 nan 8.210 nan 0.000 0.427 34 R N 5.032 125.525 120.500 -0.010 0.000 2.483 34 R HA 0.780 5.120 4.340 0.000 0.000 0.303 34 R C -1.269 174.974 176.300 -0.094 0.000 0.987 34 R CA -0.458 55.595 56.100 -0.078 0.000 0.881 34 R CB 1.979 32.268 30.300 -0.020 0.000 1.177 34 R HN 0.705 nan 8.270 nan 0.000 0.451 35 A N 2.396 125.137 122.820 -0.132 0.000 2.525 35 A HA 0.855 5.175 4.320 0.000 0.000 0.291 35 A C -1.779 175.787 177.584 -0.030 0.000 1.268 35 A CA -0.747 51.215 52.037 -0.125 0.000 0.712 35 A CB 1.356 20.253 19.000 -0.172 0.000 1.320 35 A HN 0.709 nan 8.150 nan 0.000 0.456 36 Y N -1.787 118.451 120.300 -0.103 0.000 2.656 36 Y HA 0.789 5.339 4.550 0.000 0.000 0.334 36 Y C -1.085 174.776 175.900 -0.065 0.000 1.179 36 Y CA -1.133 56.916 58.100 -0.085 0.000 1.050 36 Y CB 1.399 39.820 38.460 -0.065 0.000 1.308 36 Y HN 0.596 nan 8.280 nan 0.000 0.456 37 K N 2.747 123.288 120.400 0.235 0.000 2.463 37 K HA 0.373 4.693 4.320 0.000 0.000 0.255 37 K C -1.737 174.996 176.600 0.222 0.000 0.942 37 K CA -0.563 55.807 56.287 0.138 0.000 0.814 37 K CB 1.435 33.948 32.500 0.023 0.000 1.122 37 K HN 0.936 nan 8.250 nan 0.000 0.425 38 N N 2.286 121.123 118.700 0.229 0.000 2.470 38 N HA 0.146 4.886 4.740 0.000 0.000 0.268 38 N C -0.770 174.829 175.510 0.149 0.000 1.136 38 N CA -0.209 52.947 53.050 0.176 0.000 0.961 38 N CB 1.199 39.786 38.487 0.168 0.000 1.067 38 N HN 0.229 nan 8.380 nan 0.000 0.468 39 V N 1.489 121.492 119.914 0.149 0.000 2.350 39 V HA 0.341 4.461 4.120 0.000 0.000 0.276 39 V C 0.496 176.696 176.094 0.175 0.000 1.028 39 V CA -0.451 61.981 62.300 0.219 0.000 0.860 39 V CB 0.987 32.965 31.823 0.257 0.000 0.990 39 V HN 0.579 nan 8.190 nan 0.000 0.453 40 S N 3.179 118.993 115.700 0.189 0.000 2.600 40 S HA 0.542 5.012 4.470 0.000 0.000 0.300 40 S C 0.606 175.239 174.600 0.054 0.000 1.087 40 S CA -0.610 57.639 58.200 0.082 0.000 0.965 40 S CB 1.656 64.891 63.200 0.059 0.000 1.089 40 S HN 0.611 nan 8.310 nan 0.000 0.496 41 I N 3.193 123.696 120.570 -0.111 0.000 3.001 41 I HA 0.194 4.364 4.170 0.000 0.000 0.268 41 I C 0.982 177.065 176.117 -0.056 0.000 1.267 41 I CA 0.924 62.071 61.300 -0.256 0.000 1.472 41 I CB -0.587 37.253 38.000 -0.267 0.000 1.089 41 I HN 0.634 nan 8.210 nan 0.000 0.468 42 N N 1.579 120.274 118.700 -0.009 0.000 2.597 42 N HA 0.086 4.826 4.740 0.000 0.000 0.269 42 N C -0.656 174.862 175.510 0.014 0.000 1.204 42 N CA 0.079 53.132 53.050 0.004 0.000 0.947 42 N CB -0.107 38.382 38.487 0.002 0.000 1.258 42 N HN 0.375 nan 8.380 nan 0.000 0.508 43 E N -0.181 120.004 120.200 -0.025 0.000 2.195 43 E HA 0.210 4.560 4.350 0.000 0.000 0.271 43 E C -1.596 174.844 176.600 -0.267 0.000 0.923 43 E CA -2.037 54.255 56.400 -0.179 0.000 0.790 43 E CB 1.617 31.026 29.700 -0.485 0.000 1.155 43 E HN 0.174 nan 8.360 nan 0.000 0.402 44 P HA -0.194 nan 4.420 nan 0.000 0.218 44 P C 1.086 178.329 177.300 -0.095 0.000 1.146 44 P CA 1.403 64.470 63.100 -0.056 0.000 0.813 44 P CB -0.056 31.653 31.700 0.015 0.000 0.778 45 F N -2.998 116.854 119.950 -0.163 0.000 2.558 45 F HA 0.171 4.698 4.527 0.000 0.000 0.298 45 F C 2.020 177.684 175.800 -0.226 0.000 1.119 45 F CA -0.087 57.766 58.000 -0.245 0.000 1.451 45 F CB -1.793 36.966 39.000 -0.402 0.000 1.091 45 F HN -0.269 nan 8.300 nan 0.000 0.563 46 F N 1.227 120.960 119.950 -0.362 0.000 2.186 46 F HA -0.128 4.399 4.527 0.000 0.000 0.299 46 F C 2.058 177.831 175.800 -0.044 0.000 1.090 46 F CA 0.906 58.806 58.000 -0.167 0.000 1.307 46 F CB -0.501 38.331 39.000 -0.281 0.000 1.019 46 F HN -0.012 nan 8.300 nan 0.000 0.489 47 N N -0.031 118.745 118.700 0.127 0.000 2.289 47 N HA -0.103 4.637 4.740 0.000 0.000 0.184 47 N C 1.785 177.350 175.510 0.092 0.000 1.016 47 N CA 1.233 54.339 53.050 0.093 0.000 0.872 47 N CB -0.536 37.985 38.487 0.057 0.000 0.973 47 N HN 0.264 nan 8.380 nan 0.000 0.433 48 G N -2.554 106.295 108.800 0.081 0.000 3.159 48 G HA2 -0.047 3.913 3.960 0.000 0.000 0.232 48 G HA3 -0.047 3.913 3.960 0.000 0.000 0.232 48 G C -0.038 174.856 174.900 -0.009 0.000 1.116 48 G CA -0.020 45.117 45.100 0.061 0.000 0.767 48 G HN 0.333 nan 8.290 nan 0.000 0.547 49 H N -0.522 118.428 119.070 -0.200 0.000 2.643 49 H HA 0.379 4.935 4.556 0.000 0.000 0.229 49 H C -1.746 173.364 175.328 -0.364 0.000 1.410 49 H CA -0.613 54.977 56.048 -0.762 0.000 1.458 49 H CB -0.308 29.068 29.762 -0.643 0.000 1.792 49 H HN 0.013 nan 8.280 nan 0.000 0.563 50 F N 1.593 121.665 119.950 0.203 0.000 2.588 50 F HA 0.440 4.967 4.527 0.000 0.000 0.314 50 F C -2.109 173.753 175.800 0.104 0.000 1.069 50 F CA -2.498 55.558 58.000 0.093 0.000 0.931 50 F CB 1.369 40.380 39.000 0.019 0.000 1.260 50 F HN 0.204 nan 8.300 nan 0.000 0.465 51 P HA 0.057 nan 4.420 nan 0.000 0.262 51 P C -0.063 177.257 177.300 0.033 0.000 1.182 51 P CA 0.937 64.107 63.100 0.117 0.000 0.761 51 P CB 0.357 32.118 31.700 0.101 0.000 0.795 52 E N 0.585 120.724 120.200 -0.102 0.000 4.129 52 E HA -0.234 4.116 4.350 0.000 0.000 0.360 52 E C -0.111 176.085 176.600 -0.674 0.000 0.598 52 E CA 1.381 57.545 56.400 -0.393 0.000 1.308 52 E CB -1.538 27.840 29.700 -0.536 0.000 1.777 52 E HN 0.721 nan 8.360 nan 0.000 0.397 53 H N -0.012 119.129 119.070 0.117 0.000 2.808 53 H HA 0.265 4.821 4.556 0.000 0.000 0.268 53 H C -2.554 172.919 175.328 0.242 0.000 1.306 53 H CA -1.525 54.606 56.048 0.138 0.000 1.565 53 H CB 1.500 31.328 29.762 0.110 0.000 1.632 53 H HN -0.020 nan 8.280 nan 0.000 0.525 54 P HA 0.279 nan 4.420 nan 0.000 0.281 54 P C 0.023 177.565 177.300 0.403 0.000 1.286 54 P CA 0.192 63.438 63.100 0.243 0.000 0.772 54 P CB 1.086 32.605 31.700 -0.301 0.000 0.862 58 G N 0.577 109.095 108.800 -0.469 0.000 2.469 58 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 58 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 58 G C 1.223 175.978 174.900 -0.242 0.000 1.136 58 G CA 1.375 46.082 45.100 -0.656 0.000 0.759 58 G HN 0.610 nan 8.290 nan 0.000 0.562 59 V N -0.819 118.967 119.914 -0.213 0.000 2.594 59 V HA -0.019 4.101 4.120 0.000 0.000 0.253 59 V C 2.575 178.549 176.094 -0.199 0.000 1.069 59 V CA 1.478 63.716 62.300 -0.102 0.000 1.082 59 V CB -0.497 31.274 31.823 -0.085 0.000 0.680 59 V HN 0.348 nan 8.190 nan 0.000 0.469 60 L N -0.674 120.334 121.223 -0.357 0.000 2.313 60 L HA 0.110 4.450 4.340 0.000 0.000 0.214 60 L C 2.520 179.188 176.870 -0.337 0.000 1.119 60 L CA 1.096 55.653 54.840 -0.471 0.000 0.809 60 L CB -0.387 41.215 42.059 -0.761 0.000 0.933 60 L HN 0.292 nan 8.230 nan 0.000 0.449 61 I N -0.112 120.336 120.570 -0.205 0.000 2.353 61 I HA -0.245 3.925 4.170 0.000 0.000 0.248 61 I C 2.387 178.458 176.117 -0.077 0.000 1.119 61 I CA 1.202 62.453 61.300 -0.082 0.000 1.417 61 I CB -0.044 38.009 38.000 0.088 0.000 1.078 61 I HN 0.151 nan 8.210 nan 0.000 0.421 62 I N 0.782 121.322 120.570 -0.051 0.000 2.179 62 I HA -0.291 3.879 4.170 0.000 0.000 0.242 62 I C 2.641 178.576 176.117 -0.303 0.000 1.088 62 I CA 1.487 62.707 61.300 -0.133 0.000 1.357 62 I CB -0.262 37.690 38.000 -0.081 0.000 1.051 62 I HN 0.214 nan 8.210 nan 0.000 0.409 63 E N 1.675 121.682 120.200 -0.321 0.000 2.077 63 E HA -0.109 4.241 4.350 0.000 0.000 0.193 63 E C 1.208 177.601 176.600 -0.345 0.000 0.989 63 E CA 1.042 57.222 56.400 -0.366 0.000 0.800 63 E CB -0.124 29.378 29.700 -0.331 0.000 0.746 63 E HN 0.443 nan 8.360 nan 0.000 0.452 67 Q N 0.243 119.824 119.800 -0.364 0.000 2.167 67 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 67 Q C 2.244 178.021 176.000 -0.371 0.000 0.970 67 Q CA 1.413 56.966 55.803 -0.417 0.000 0.855 67 Q CB -0.157 28.293 28.738 -0.480 0.000 0.911 67 Q HN 0.748 nan 8.270 nan 0.000 0.438 68 A N 0.984 123.616 122.820 -0.312 0.000 1.897 68 A HA -0.053 4.267 4.320 0.000 0.000 0.215 68 A C 2.285 179.674 177.584 -0.326 0.000 1.181 68 A CA 1.345 53.220 52.037 -0.269 0.000 0.620 68 A CB -0.666 18.215 19.000 -0.197 0.000 0.821 68 A HN 0.378 nan 8.150 nan 0.000 0.443 69 A N -0.233 122.327 122.820 -0.433 0.000 1.883 69 A HA 0.056 4.376 4.320 0.000 0.000 0.217 69 A C 2.435 179.595 177.584 -0.706 0.000 1.186 69 A CA 2.039 53.601 52.037 -0.791 0.000 0.624 69 A CB -1.506 16.777 19.000 -1.195 0.000 0.822 69 A HN 0.793 nan 8.150 nan 0.000 0.444 70 G N -0.133 108.338 108.800 -0.547 0.000 2.450 70 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 70 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 70 G C 1.477 175.932 174.900 -0.742 0.000 1.130 70 G CA 1.183 45.916 45.100 -0.613 0.000 0.760 70 G HN 0.520 nan 8.290 nan 0.000 0.557 71 I N -0.280 119.996 120.570 -0.490 0.000 2.353 71 I HA -0.047 4.123 4.170 0.000 0.000 0.248 71 I C 2.498 178.449 176.117 -0.277 0.000 1.119 71 I CA 0.199 61.279 61.300 -0.367 0.000 1.417 71 I CB -0.132 37.707 38.000 -0.269 0.000 1.078 71 I HN 0.146 nan 8.210 nan 0.000 0.421 72 L N 1.286 122.390 121.223 -0.198 0.000 2.005 72 L HA -0.043 4.297 4.340 0.000 0.000 0.207 72 L C 2.416 179.322 176.870 0.060 0.000 1.072 72 L CA 2.264 57.087 54.840 -0.027 0.000 0.744 72 L CB -1.450 40.681 42.059 0.119 0.000 0.895 72 L HN 0.191 nan 8.230 nan 0.000 0.433 73 G N -0.711 108.143 108.800 0.090 0.000 2.553 73 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 73 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 73 G C 1.696 176.675 174.900 0.132 0.000 1.195 73 G CA 1.282 46.452 45.100 0.116 0.000 0.779 73 G HN 0.485 nan 8.290 nan 0.000 0.577 74 F N 0.761 120.514 119.950 -0.328 0.000 2.171 74 F HA 0.004 4.531 4.527 0.000 0.000 0.300 74 F C 1.993 177.754 175.800 -0.065 0.000 1.090 74 F CA 0.241 58.139 58.000 -0.171 0.000 1.293 74 F CB 0.007 38.968 39.000 -0.066 0.000 1.013 74 F HN -0.063 nan 8.300 nan 0.000 0.486 78 D N 2.417 122.880 120.400 0.106 0.000 2.735 78 D HA -0.142 4.498 4.640 0.000 0.000 0.235 78 D C -0.539 175.790 176.300 0.048 0.000 1.175 78 D CA 0.461 54.530 54.000 0.116 0.000 0.683 78 D CB -0.255 40.595 40.800 0.084 0.000 1.008 78 D HN 0.038 nan 8.370 nan 0.000 0.416 79 V N 2.918 122.817 119.914 -0.025 0.000 2.383 79 V HA 0.311 4.431 4.120 0.000 0.000 0.275 79 V C 0.890 176.791 176.094 -0.321 0.000 1.036 79 V CA -0.271 61.845 62.300 -0.306 0.000 0.889 79 V CB 1.765 33.099 31.823 -0.814 0.000 0.985 79 V HN 0.089 nan 8.190 nan 0.000 0.459 80 K N 5.075 125.323 120.400 -0.254 0.000 2.303 80 K HA 0.658 4.978 4.320 0.000 0.000 0.233 80 K C -2.151 174.333 176.600 -0.194 0.000 1.046 80 K CA -1.749 54.403 56.287 -0.224 0.000 0.895 80 K CB 1.260 33.660 32.500 -0.167 0.000 1.220 80 K HN 0.428 nan 8.250 nan 0.000 0.470 86 L N -0.035 121.392 121.223 0.340 0.000 2.472 86 L HA 0.739 5.079 4.340 0.000 0.000 0.260 86 L C -2.033 175.196 176.870 0.599 0.000 0.963 86 L CA -0.767 54.331 54.840 0.430 0.000 0.829 86 L CB 1.968 44.172 42.059 0.242 0.000 1.348 86 L HN 0.799 nan 8.230 nan 0.000 0.408 87 Y N 4.396 124.850 120.300 0.257 0.000 2.907 87 Y HA 0.284 4.834 4.550 0.000 0.000 0.332 87 Y C -0.486 175.560 175.900 0.244 0.000 1.211 87 Y CA -0.988 57.224 58.100 0.186 0.000 1.387 87 Y CB -0.386 38.062 38.460 -0.020 0.000 1.396 87 Y HN 0.504 nan 8.280 nan 0.000 0.519 88 Y N 2.427 122.894 120.300 0.278 0.000 2.810 88 Y HA -0.079 4.471 4.550 0.000 0.000 0.332 88 Y C -0.279 175.779 175.900 0.263 0.000 1.243 88 Y CA -0.272 57.963 58.100 0.225 0.000 1.537 88 Y CB 0.108 38.664 38.460 0.159 0.000 1.265 88 Y HN 0.368 nan 8.280 nan 0.000 0.572 89 F N 7.694 127.449 119.950 -0.324 0.000 2.434 89 F HA 0.275 4.802 4.527 0.000 0.000 0.358 89 F C 0.643 176.193 175.800 -0.416 0.000 1.136 89 F CA -0.868 56.974 58.000 -0.264 0.000 1.157 89 F CB 0.119 39.005 39.000 -0.190 0.000 1.167 89 F HN 0.365 nan 8.300 nan 0.000 0.539 90 V N 3.293 122.931 119.914 -0.461 0.000 3.644 90 V HA 0.694 4.814 4.120 0.000 0.000 0.267 90 V C 0.834 176.617 176.094 -0.518 0.000 1.277 90 V CA 0.718 62.768 62.300 -0.416 0.000 1.096 90 V CB -0.499 31.259 31.823 -0.108 0.000 0.828 90 V HN 0.967 nan 8.190 nan 0.000 0.446 91 G N -1.006 107.334 108.800 -0.767 0.000 2.317 91 G HA2 0.483 4.443 3.960 0.000 0.000 0.293 91 G HA3 0.483 4.443 3.960 0.000 0.000 0.293 91 G C -1.229 173.459 174.900 -0.353 0.000 1.287 91 G CA 0.178 44.932 45.100 -0.576 0.000 0.850 91 G HN 0.831 nan 8.290 nan 0.000 0.515 92 S N -1.635 113.967 115.700 -0.165 0.000 2.558 92 S HA 0.528 4.998 4.470 0.000 0.000 0.277 92 S C -0.578 173.997 174.600 -0.041 0.000 1.143 92 S CA 0.429 58.606 58.200 -0.038 0.000 0.865 92 S CB 1.474 64.706 63.200 0.053 0.000 1.102 92 S HN 0.577 nan 8.310 nan 0.000 0.454 93 D N 1.703 122.085 120.400 -0.030 0.000 2.369 93 D HA 0.243 4.883 4.640 0.000 0.000 0.231 93 D C 0.158 176.440 176.300 -0.030 0.000 0.967 93 D CA 0.403 54.384 54.000 -0.031 0.000 0.905 93 D CB 0.292 41.074 40.800 -0.030 0.000 1.044 93 D HN 0.369 nan 8.370 nan 0.000 0.487 94 K N 0.625 121.003 120.400 -0.037 0.000 2.502 94 K HA 0.496 4.816 4.320 0.000 0.000 0.254 94 K C -1.922 174.631 176.600 -0.080 0.000 0.947 94 K CA -0.748 55.510 56.287 -0.048 0.000 0.834 94 K CB 1.235 33.709 32.500 -0.043 0.000 1.112 94 K HN -0.025 nan 8.250 nan 0.000 0.427 95 L N 3.307 124.469 121.223 -0.101 0.000 2.410 95 L HA 0.673 5.013 4.340 0.000 0.000 0.270 95 L C -1.671 175.046 176.870 -0.254 0.000 0.983 95 L CA -0.233 54.491 54.840 -0.193 0.000 0.822 95 L CB 1.875 43.838 42.059 -0.160 0.000 1.285 95 L HN 0.598 nan 8.230 nan 0.000 0.409 96 R N 3.380 123.651 120.500 -0.381 0.000 2.698 96 R HA 0.688 5.028 4.340 0.000 0.000 0.275 96 R C -1.849 174.169 176.300 -0.469 0.000 1.001 96 R CA -0.365 55.547 56.100 -0.313 0.000 0.896 96 R CB 1.773 31.997 30.300 -0.128 0.000 1.218 96 R HN 0.567 nan 8.270 nan 0.000 0.462 97 F N 2.303 122.263 119.950 0.017 0.000 2.482 97 F HA 0.480 5.007 4.527 0.000 0.000 0.331 97 F C 1.318 177.135 175.800 0.028 0.000 1.115 97 F CA -0.701 57.312 58.000 0.022 0.000 0.955 97 F CB 1.735 40.750 39.000 0.025 0.000 1.136 97 F HN 0.243 nan 8.300 nan 0.000 0.452 98 R N 1.198 121.817 120.500 0.197 0.000 2.123 98 R HA 0.139 4.479 4.340 0.000 0.000 0.209 98 R C -0.287 176.085 176.300 0.120 0.000 1.078 98 R CA 0.512 56.688 56.100 0.127 0.000 1.028 98 R CB -0.058 30.296 30.300 0.090 0.000 0.939 98 R HN 0.784 nan 8.270 nan 0.000 0.463 99 Q N 0.795 120.674 119.800 0.132 0.000 2.418 99 Q HA 0.537 4.878 4.340 0.000 0.000 0.282 99 Q C -2.825 173.237 176.000 0.104 0.000 1.044 99 Q CA -2.078 53.785 55.803 0.101 0.000 0.813 99 Q CB 2.503 31.288 28.738 0.080 0.000 1.428 99 Q HN -0.173 nan 8.270 nan 0.000 0.402 100 P HA 0.106 nan 4.420 nan 0.000 0.275 100 P C -0.690 176.670 177.300 0.099 0.000 1.228 100 P CA -0.301 62.850 63.100 0.085 0.000 0.786 100 P CB 1.009 32.765 31.700 0.094 0.000 0.927 101 V N 4.096 124.075 119.914 0.109 0.000 2.407 101 V HA 0.277 4.397 4.120 0.000 0.000 0.278 101 V C 0.702 176.906 176.094 0.183 0.000 1.037 101 V CA -0.346 62.029 62.300 0.125 0.000 0.900 101 V CB 0.778 32.667 31.823 0.109 0.000 0.983 101 V HN 0.389 nan 8.190 nan 0.000 0.459 102 L N 5.712 127.027 121.223 0.153 0.000 2.286 102 L HA 0.605 4.945 4.340 0.000 0.000 0.265 102 L C -2.520 174.413 176.870 0.105 0.000 1.012 102 L CA -2.380 52.546 54.840 0.142 0.000 0.818 102 L CB 1.709 43.814 42.059 0.076 0.000 1.337 102 L HN 0.352 nan 8.230 nan 0.000 0.438 103 P HA 0.080 nan 4.420 nan 0.000 0.265 103 P C 0.624 177.903 177.300 -0.036 0.000 1.193 103 P CA 0.894 63.926 63.100 -0.113 0.000 0.765 103 P CB 0.629 32.110 31.700 -0.365 0.000 0.823 104 G N 1.540 110.340 108.800 -0.001 0.000 2.195 104 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 104 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 104 G C -0.088 174.819 174.900 0.012 0.000 0.984 104 G CA -0.315 44.783 45.100 -0.002 0.000 0.633 104 G HN 0.496 nan 8.290 nan 0.000 0.525 105 D N 0.556 120.979 120.400 0.038 0.000 2.264 105 D HA 0.452 5.092 4.640 0.000 0.000 0.249 105 D C 0.374 176.692 176.300 0.030 0.000 1.070 105 D CA 0.076 54.097 54.000 0.036 0.000 0.912 105 D CB 1.050 41.889 40.800 0.065 0.000 1.193 105 D HN 0.324 nan 8.370 nan 0.000 0.427 106 Q N 2.079 121.871 119.800 -0.014 0.000 2.398 106 Q HA 0.252 4.592 4.340 0.000 0.000 0.251 106 Q C -1.006 174.988 176.000 -0.009 0.000 0.999 106 Q CA -0.892 54.877 55.803 -0.056 0.000 0.874 106 Q CB 0.763 29.374 28.738 -0.211 0.000 1.215 106 Q HN 0.273 nan 8.270 nan 0.000 0.470 107 L N 5.094 126.350 121.223 0.055 0.000 2.433 107 L HA 0.129 4.469 4.340 0.000 0.000 0.284 107 L C -0.530 176.383 176.870 0.072 0.000 1.120 107 L CA 0.546 55.423 54.840 0.063 0.000 0.879 107 L CB 0.660 42.755 42.059 0.060 0.000 1.232 107 L HN 0.561 nan 8.230 nan 0.000 0.454 108 Q N 5.576 125.402 119.800 0.044 0.000 2.304 108 Q HA 0.427 4.767 4.340 0.000 0.000 0.260 108 Q C -1.110 174.866 176.000 -0.040 0.000 0.965 108 Q CA 0.153 55.959 55.803 0.005 0.000 0.898 108 Q CB 1.049 29.787 28.738 -0.000 0.000 1.196 108 Q HN 0.600 nan 8.270 nan 0.000 0.402 109 L N 3.592 124.737 121.223 -0.130 0.000 2.325 109 L HA 0.457 4.797 4.340 0.000 0.000 0.281 109 L C -0.465 176.265 176.870 -0.232 0.000 1.004 109 L CA -0.732 54.038 54.840 -0.117 0.000 0.823 109 L CB 1.077 43.082 42.059 -0.091 0.000 1.236 109 L HN 0.583 nan 8.230 nan 0.000 0.415 110 H N 2.750 121.854 119.070 0.056 0.000 2.489 110 H HA 0.713 5.269 4.556 0.000 0.000 0.343 110 H C -0.743 174.637 175.328 0.088 0.000 1.086 110 H CA -0.631 55.464 56.048 0.078 0.000 1.198 110 H CB 2.350 32.179 29.762 0.111 0.000 1.490 110 H HN 0.691 nan 8.280 nan 0.000 0.504 111 A N 3.388 126.324 122.820 0.195 0.000 2.381 111 A HA 0.432 4.752 4.320 0.000 0.000 0.299 111 A C -0.586 177.164 177.584 0.277 0.000 1.049 111 A CA -0.810 51.341 52.037 0.189 0.000 0.715 111 A CB 1.487 20.511 19.000 0.041 0.000 1.222 111 A HN 0.655 nan 8.150 nan 0.000 0.428 112 K N 3.082 123.683 120.400 0.335 0.000 2.483 112 K HA 0.450 4.770 4.320 0.000 0.000 0.256 112 K C -1.083 175.746 176.600 0.381 0.000 0.961 112 K CA -0.599 55.880 56.287 0.320 0.000 0.873 112 K CB 0.767 33.394 32.500 0.212 0.000 1.107 112 K HN 0.623 nan 8.250 nan 0.000 0.432 113 F N 5.665 125.791 119.950 0.292 0.000 2.608 113 F HA 0.036 4.563 4.527 0.000 0.000 0.380 113 F C 0.391 176.180 175.800 -0.019 0.000 1.083 113 F CA 0.502 58.561 58.000 0.098 0.000 1.266 113 F CB 0.415 39.508 39.000 0.156 0.000 1.076 113 F HN 0.590 nan 8.300 nan 0.000 0.574 114 I N 2.498 122.435 120.570 -1.055 0.000 3.136 114 I HA 0.101 4.271 4.170 0.000 0.000 0.262 114 I C 0.200 175.619 176.117 -1.163 0.000 1.132 114 I CA 0.728 61.554 61.300 -0.788 0.000 1.450 114 I CB 0.195 37.933 38.000 -0.437 0.000 1.315 114 I HN 0.687 nan 8.210 nan 0.000 0.460 115 S N -0.676 114.134 115.700 -1.483 0.000 2.611 115 S HA 0.504 4.974 4.470 0.000 0.000 0.270 115 S C -1.345 172.862 174.600 -0.655 0.000 1.131 115 S CA -0.760 56.883 58.200 -0.928 0.000 0.826 115 S CB 2.273 65.213 63.200 -0.434 0.000 1.095 115 S HN -0.061 nan 8.310 nan 0.000 0.461 116 V N 1.455 121.135 119.914 -0.391 0.000 2.668 116 V HA 0.875 4.995 4.120 0.000 0.000 0.304 116 V C -1.930 173.966 176.094 -0.329 0.000 1.071 116 V CA -0.402 61.576 62.300 -0.536 0.000 0.894 116 V CB 1.576 32.740 31.823 -1.098 0.000 1.008 116 V HN 1.258 nan 8.190 nan 0.000 0.425 117 K N 5.246 125.494 120.400 -0.253 0.000 2.615 117 K HA 0.701 5.021 4.320 0.000 0.000 0.249 117 K C -0.107 176.432 176.600 -0.102 0.000 0.977 117 K CA -0.864 55.332 56.287 -0.151 0.000 0.833 117 K CB 1.677 34.106 32.500 -0.118 0.000 1.208 117 K HN 0.632 nan 8.250 nan 0.000 0.443 118 R N 1.690 122.146 120.500 -0.073 0.000 3.872 118 R HA -0.234 4.106 4.340 0.000 0.000 0.341 118 R C -0.237 176.060 176.300 -0.006 0.000 1.172 118 R CA 0.884 56.966 56.100 -0.030 0.000 0.901 118 R CB -2.743 27.544 30.300 -0.020 0.000 1.422 118 R HN 1.494 nan 8.270 nan 0.000 0.523 119 S N -1.926 113.754 115.700 -0.032 0.000 3.315 119 S HA -0.155 4.315 4.470 0.000 0.000 0.283 119 S C 0.132 174.796 174.600 0.108 0.000 1.279 119 S CA 0.920 59.150 58.200 0.050 0.000 0.984 119 S CB -1.177 62.101 63.200 0.130 0.000 1.184 119 S HN 0.360 nan 8.310 nan 0.000 0.653 120 I N 2.117 122.685 120.570 -0.002 0.000 2.306 120 I HA 0.462 4.632 4.170 0.000 0.000 0.288 120 I C 0.366 176.480 176.117 -0.004 0.000 1.036 120 I CA -0.563 60.773 61.300 0.060 0.000 1.221 120 I CB -0.116 37.892 38.000 0.014 0.000 1.385 120 I HN 0.385 nan 8.210 nan 0.000 0.472 121 W N 6.854 128.113 121.300 -0.069 0.000 2.316 121 W HA 0.426 5.086 4.660 0.000 0.000 0.321 121 W C 0.320 176.748 176.519 -0.151 0.000 1.203 121 W CA -0.484 56.786 57.345 -0.125 0.000 1.214 121 W CB 0.809 30.245 29.460 -0.040 0.000 1.169 121 W HN 0.200 nan 8.180 nan 0.000 0.561 122 K N 3.275 123.561 120.400 -0.191 0.000 2.426 122 K HA 0.514 4.834 4.320 0.000 0.000 0.254 122 K C -1.463 174.904 176.600 -0.388 0.000 0.936 122 K CA -0.847 55.341 56.287 -0.165 0.000 0.801 122 K CB 1.712 34.099 32.500 -0.188 0.000 1.139 122 K HN 0.214 nan 8.250 nan 0.000 0.424 123 F N 0.521 120.502 119.950 0.051 0.000 2.546 123 F HA 0.220 4.747 4.527 0.000 0.000 0.320 123 F C 0.242 176.059 175.800 0.030 0.000 1.076 123 F CA -0.938 57.099 58.000 0.061 0.000 0.928 123 F CB 1.531 40.610 39.000 0.131 0.000 1.189 123 F HN 0.379 nan 8.300 nan 0.000 0.465 124 D N 1.813 122.349 120.400 0.228 0.000 2.329 124 D HA 0.435 5.075 4.640 0.000 0.000 0.232 124 D C -1.245 175.156 176.300 0.168 0.000 1.088 124 D CA 0.005 54.090 54.000 0.141 0.000 0.835 124 D CB 0.757 41.638 40.800 0.136 0.000 1.078 124 D HN 0.459 nan 8.370 nan 0.000 0.495 125 C N 3.233 122.549 119.300 0.028 0.000 2.529 125 C HA 0.719 5.179 4.460 0.000 0.000 0.329 125 C C -0.518 174.328 174.990 -0.241 0.000 1.194 125 C CA -0.621 58.403 59.018 0.010 0.000 1.779 125 C CB 0.906 28.639 27.740 -0.013 0.000 2.322 125 C HN 0.723 nan 8.230 nan 0.000 0.500 126 H N -0.323 118.797 119.070 0.084 0.000 2.996 126 H HA 0.691 5.247 4.556 0.000 0.000 0.368 126 H C -0.514 174.899 175.328 0.141 0.000 1.185 126 H CA 0.019 56.114 56.048 0.080 0.000 1.160 126 H CB 1.534 31.323 29.762 0.044 0.000 1.820 126 H HN 0.945 nan 8.280 nan 0.000 0.547 127 A N 1.391 124.340 122.820 0.215 0.000 2.414 127 A HA 0.788 5.108 4.320 0.000 0.000 0.306 127 A C -0.601 177.090 177.584 0.179 0.000 1.054 127 A CA -0.353 51.786 52.037 0.170 0.000 0.724 127 A CB 1.151 20.207 19.000 0.093 0.000 1.267 127 A HN 0.774 nan 8.150 nan 0.000 0.418 128 T N -1.914 112.738 114.554 0.164 0.000 2.843 128 T HA 0.731 5.081 4.350 0.000 0.000 0.302 128 T C -1.214 173.540 174.700 0.091 0.000 1.232 128 T CA -0.691 61.489 62.100 0.132 0.000 1.009 128 T CB 1.379 70.338 68.868 0.151 0.000 1.254 128 T HN 1.011 nan 8.240 nan 0.000 0.504 129 V N 1.827 121.784 119.914 0.072 0.000 2.623 129 V HA 0.421 4.541 4.120 0.000 0.000 0.304 129 V C -0.654 175.461 176.094 0.036 0.000 1.054 129 V CA -0.678 61.650 62.300 0.047 0.000 0.882 129 V CB 1.494 33.349 31.823 0.053 0.000 1.002 129 V HN 1.147 nan 8.190 nan 0.000 0.424 130 D N 3.228 123.638 120.400 0.017 0.000 2.751 130 D HA -0.196 4.444 4.640 0.000 0.000 0.233 130 D C 0.640 176.953 176.300 0.022 0.000 1.149 130 D CA 1.416 55.422 54.000 0.011 0.000 0.682 130 D CB -0.589 40.218 40.800 0.011 0.000 1.068 130 D HN 0.944 nan 8.370 nan 0.000 0.429 131 D N -2.078 118.343 120.400 0.035 0.000 3.046 131 D HA -0.208 4.432 4.640 0.000 0.000 0.210 131 D C 0.201 176.524 176.300 0.038 0.000 1.124 131 D CA 1.351 55.376 54.000 0.042 0.000 0.986 131 D CB -0.852 39.965 40.800 0.027 0.000 1.118 131 D HN 0.508 nan 8.370 nan 0.000 0.416 132 K N 1.172 121.597 120.400 0.042 0.000 2.143 132 K HA 0.393 4.713 4.320 0.000 0.000 0.272 132 K C -2.331 174.304 176.600 0.059 0.000 1.001 132 K CA -1.463 54.849 56.287 0.042 0.000 0.915 132 K CB 1.271 33.795 32.500 0.039 0.000 1.047 132 K HN -0.075 nan 8.250 nan 0.000 0.458 133 P HA -0.020 nan 4.420 nan 0.000 0.271 133 P C -0.091 177.264 177.300 0.092 0.000 1.220 133 P CA -0.024 63.124 63.100 0.081 0.000 0.768 133 P CB 1.194 32.938 31.700 0.073 0.000 0.848 134 V N 2.815 122.795 119.914 0.110 0.000 2.911 134 V HA 0.113 4.233 4.120 0.000 0.000 0.237 134 V C 1.022 177.207 176.094 0.153 0.000 1.156 134 V CA 0.993 63.372 62.300 0.132 0.000 1.180 134 V CB 0.832 32.733 31.823 0.130 0.000 0.932 134 V HN 0.729 nan 8.190 nan 0.000 0.483 135 C N 0.004 119.362 119.300 0.097 0.000 3.173 135 C HA 0.768 5.228 4.460 0.000 0.000 0.310 135 C C -0.996 173.939 174.990 -0.091 0.000 1.306 135 C CA 0.043 59.043 59.018 -0.030 0.000 1.426 135 C CB 1.395 29.131 27.740 -0.008 0.000 1.800 135 C HN 0.561 nan 8.230 nan 0.000 0.470 136 S N 2.413 117.972 115.700 -0.234 0.000 2.543 136 S HA 0.924 5.394 4.470 0.000 0.000 0.273 136 S C -0.913 173.491 174.600 -0.326 0.000 1.152 136 S CA 0.151 58.144 58.200 -0.346 0.000 0.910 136 S CB 1.251 64.265 63.200 -0.309 0.000 1.105 136 S HN 2.460 nan 8.310 nan 0.000 0.465 137 A N 1.324 123.955 122.820 -0.314 0.000 2.586 137 A HA 0.761 5.081 4.320 0.000 0.000 0.291 137 A C -1.543 175.975 177.584 -0.111 0.000 1.062 137 A CA -0.718 51.209 52.037 -0.184 0.000 0.666 137 A CB 1.204 20.117 19.000 -0.145 0.000 1.281 137 A HN 0.960 nan 8.150 nan 0.000 0.421 138 E N 1.416 121.593 120.200 -0.039 0.000 2.073 138 E HA 0.471 4.821 4.350 0.000 0.000 0.269 138 E C -0.803 175.851 176.600 0.089 0.000 0.917 138 E CA -0.576 55.835 56.400 0.019 0.000 0.757 138 E CB 0.405 30.105 29.700 -0.001 0.000 1.111 138 E HN 0.472 nan 8.360 nan 0.000 0.410 139 I N 5.781 126.452 120.570 0.169 0.000 2.474 139 I HA 0.236 4.406 4.170 0.000 0.000 0.287 139 I C 0.295 176.594 176.117 0.302 0.000 1.048 139 I CA -0.366 61.106 61.300 0.287 0.000 1.383 139 I CB 0.681 38.840 38.000 0.265 0.000 1.412 139 I HN 0.573 nan 8.210 nan 0.000 0.531 140 I N 5.691 126.406 120.570 0.241 0.000 2.418 140 I HA 0.388 4.558 4.170 0.000 0.000 0.287 140 I C -0.403 175.829 176.117 0.192 0.000 1.008 140 I CA -0.245 61.157 61.300 0.170 0.000 1.104 140 I CB 1.780 39.797 38.000 0.029 0.000 1.264 140 I HN 0.508 nan 8.210 nan 0.000 0.438 141 C N 4.306 123.772 119.300 0.277 0.000 2.771 141 C HA 0.965 5.425 4.460 0.000 0.000 0.333 141 C C 0.078 175.196 174.990 0.213 0.000 1.267 141 C CA -0.540 58.623 59.018 0.241 0.000 1.721 141 C CB 1.699 29.586 27.740 0.244 0.000 2.222 141 C HN 0.834 nan 8.230 nan 0.000 0.485 142 A N 0.879 123.823 122.820 0.207 0.000 2.429 142 A HA 0.585 4.905 4.320 0.000 0.000 0.289 142 A C -0.738 176.985 177.584 0.231 0.000 1.043 142 A CA -0.377 51.792 52.037 0.221 0.000 0.722 142 A CB 0.426 19.554 19.000 0.213 0.000 1.243 142 A HN 0.868 nan 8.150 nan 0.000 0.415 143 E N 1.289 121.612 120.200 0.205 0.000 2.437 143 E HA 0.311 4.661 4.350 0.000 0.000 0.263 143 E C 0.087 176.818 176.600 0.218 0.000 1.030 143 E CA 0.534 57.097 56.400 0.272 0.000 0.934 143 E CB 0.585 30.472 29.700 0.311 0.000 0.943 143 E HN 0.585 nan 8.360 nan 0.000 0.444 144 R N 0.990 121.614 120.500 0.207 0.000 2.835 144 R HA 0.182 4.522 4.340 0.000 0.000 0.271 144 R C -0.803 175.551 176.300 0.090 0.000 1.013 144 R CA -0.995 55.166 56.100 0.103 0.000 0.876 144 R CB 1.072 31.383 30.300 0.018 0.000 1.348 144 R HN 0.568 nan 8.270 nan 0.000 0.453 145 K N 0.000 120.419 120.400 0.031 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.299 56.287 0.020 0.000 0.838 145 K CB 0.000 32.500 32.500 0.000 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543