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 3ias_1_G DATA FIRST_RESID 26 DATA SEQUENCE YPDAPVALKP RFHGRHVLTR HPNGLEKCIG CSLCAAACPA YAIYVEPAEN DATA SEQUENCE DPENPVSAGE RYAKVYEINM LRCIFCGLCE EACPTGAIVL GYDFEMADYE DATA SEQUENCE YSDLVYGKED MLVDVVGTKP QRREAKRTGK PVKVGYVVPY VRPELEGFKA DATA SEQUENCE PTEG 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 26 Y HA 0.000 nan 4.550 nan 0.000 0.201 26 Y C 0.000 175.911 175.900 0.019 0.000 1.272 26 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 26 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 27 P HA 0.101 nan 4.420 nan 0.000 0.253 27 P C 0.776 178.144 177.300 0.112 0.000 1.281 27 P CA 1.012 64.188 63.100 0.128 0.000 0.792 27 P CB 0.479 32.231 31.700 0.086 0.000 1.193 28 D N -0.543 119.956 120.400 0.167 0.000 2.338 28 D HA 0.120 4.760 4.640 0.000 0.000 0.208 28 D C 0.682 177.057 176.300 0.125 0.000 0.997 28 D CA 0.448 54.528 54.000 0.133 0.000 0.880 28 D CB 0.425 41.305 40.800 0.133 0.000 0.980 28 D HN 0.057 nan 8.370 nan 0.000 0.509 29 A N 2.374 125.291 122.820 0.162 0.000 2.310 29 A HA 0.492 4.812 4.320 0.000 0.000 0.304 29 A C -2.430 175.120 177.584 -0.057 0.000 1.231 29 A CA -1.248 50.782 52.037 -0.012 0.000 0.799 29 A CB 0.993 19.882 19.000 -0.184 0.000 1.162 29 A HN -0.168 nan 8.150 nan 0.000 0.486 30 P HA 0.031 nan 4.420 nan 0.000 0.266 30 P C -0.024 177.260 177.300 -0.027 0.000 1.180 30 P CA 0.251 63.339 63.100 -0.019 0.000 0.765 30 P CB 0.461 32.131 31.700 -0.051 0.000 0.806 31 V N 1.937 121.878 119.914 0.045 0.000 2.649 31 V HA 0.351 4.471 4.120 0.000 0.000 0.292 31 V C 0.817 176.902 176.094 -0.015 0.000 1.055 31 V CA -0.225 62.078 62.300 0.004 0.000 1.023 31 V CB 1.002 32.842 31.823 0.029 0.000 0.992 31 V HN 0.732 nan 8.190 nan 0.000 0.480 32 A N 6.318 129.087 122.820 -0.086 0.000 2.341 32 A HA 0.737 5.057 4.320 0.000 0.000 0.326 32 A C -0.601 176.887 177.584 -0.160 0.000 1.402 32 A CA -0.447 51.527 52.037 -0.106 0.000 0.957 32 A CB -0.180 18.755 19.000 -0.108 0.000 1.151 32 A HN 0.684 nan 8.150 nan 0.000 0.533 33 L N 1.621 122.720 121.223 -0.206 0.000 2.439 33 L HA 0.464 4.804 4.340 0.000 0.000 0.259 33 L C 0.613 177.369 176.870 -0.190 0.000 1.129 33 L CA -0.725 53.949 54.840 -0.277 0.000 0.803 33 L CB 0.272 42.044 42.059 -0.480 0.000 1.161 33 L HN 0.391 nan 8.230 nan 0.000 0.462 34 K N 1.800 122.139 120.400 -0.100 0.000 2.120 34 K HA 0.222 4.542 4.320 0.000 0.000 0.245 34 K C -1.610 174.990 176.600 -0.001 0.000 1.024 34 K CA -1.849 54.402 56.287 -0.061 0.000 0.906 34 K CB 0.235 32.735 32.500 0.001 0.000 1.051 34 K HN 0.335 nan 8.250 nan 0.000 0.491 35 P HA -0.110 nan 4.420 nan 0.000 0.217 35 P C 0.821 178.331 177.300 0.349 0.000 1.150 35 P CA 1.344 64.492 63.100 0.080 0.000 0.832 35 P CB 0.317 32.023 31.700 0.011 0.000 0.787 36 R N -1.784 118.870 120.500 0.256 0.000 2.310 36 R HA 0.159 4.499 4.340 0.000 0.000 0.202 36 R C 0.731 177.214 176.300 0.304 0.000 0.933 36 R CA -0.418 55.828 56.100 0.245 0.000 1.054 36 R CB -1.058 29.343 30.300 0.169 0.000 0.985 36 R HN 0.065 nan 8.270 nan 0.000 0.489 37 F N 0.926 121.011 119.950 0.225 0.000 2.628 37 F HA -0.083 4.444 4.527 0.000 0.000 0.362 37 F C 0.235 176.186 175.800 0.251 0.000 1.148 37 F CA 0.448 58.564 58.000 0.193 0.000 1.352 37 F CB 0.421 39.519 39.000 0.163 0.000 1.081 37 F HN 0.156 nan 8.300 nan 0.000 0.605 38 H N 4.651 123.021 119.070 -1.167 0.000 2.818 38 H HA 0.355 4.911 4.556 0.000 0.000 0.269 38 H C 0.492 175.279 175.328 -0.901 0.000 1.277 38 H CA -0.386 55.181 56.048 -0.801 0.000 1.290 38 H CB 0.061 29.535 29.762 -0.480 0.000 1.479 38 H HN 0.791 nan 8.280 nan 0.000 0.507 39 G N 1.804 110.434 108.800 -0.284 0.000 2.735 39 G HA2 0.217 4.177 3.960 0.000 0.000 0.301 39 G HA3 0.217 4.177 3.960 0.000 0.000 0.301 39 G C -0.464 174.490 174.900 0.089 0.000 1.279 39 G CA -1.056 44.095 45.100 0.086 0.000 1.019 39 G HN 0.574 nan 8.290 nan 0.000 0.497 40 R N 0.099 120.724 120.500 0.209 0.000 2.478 40 R HA -0.098 4.242 4.340 0.000 0.000 0.281 40 R C -0.435 175.877 176.300 0.021 0.000 0.939 40 R CA 0.074 56.272 56.100 0.163 0.000 1.120 40 R CB -0.196 30.181 30.300 0.129 0.000 0.885 40 R HN 0.622 nan 8.270 nan 0.000 0.415 41 H N 1.773 120.759 119.070 -0.140 0.000 2.897 41 H HA 0.121 4.677 4.556 0.000 0.000 0.347 41 H C 0.152 175.396 175.328 -0.140 0.000 1.068 41 H CA 0.227 56.178 56.048 -0.162 0.000 1.426 41 H CB 0.739 30.426 29.762 -0.126 0.000 1.410 41 H HN 0.472 nan 8.280 nan 0.000 0.597 42 V N 2.229 122.075 119.914 -0.113 0.000 2.680 42 V HA 0.472 4.592 4.120 0.000 0.000 0.309 42 V C -0.558 175.466 176.094 -0.117 0.000 1.052 42 V CA -1.064 61.144 62.300 -0.155 0.000 0.908 42 V CB 1.788 33.374 31.823 -0.396 0.000 1.001 42 V HN 0.582 nan 8.190 nan 0.000 0.431 43 L N 5.136 126.304 121.223 -0.092 0.000 2.264 43 L HA 0.565 4.905 4.340 0.000 0.000 0.289 43 L C 0.747 177.551 176.870 -0.111 0.000 1.044 43 L CA -0.233 54.526 54.840 -0.135 0.000 0.807 43 L CB 1.794 43.750 42.059 -0.173 0.000 1.192 43 L HN 1.009 nan 8.230 nan 0.000 0.425 44 T N 0.998 115.473 114.554 -0.131 0.000 2.927 44 T HA 0.638 4.988 4.350 0.000 0.000 0.281 44 T C 0.008 174.618 174.700 -0.150 0.000 0.998 44 T CA -0.919 61.112 62.100 -0.115 0.000 1.019 44 T CB 1.885 70.678 68.868 -0.125 0.000 1.061 44 T HN 0.505 nan 8.240 nan 0.000 0.518 45 R N -0.102 120.323 120.500 -0.126 0.000 2.854 45 R HA 0.458 4.798 4.340 0.000 0.000 0.271 45 R C -0.033 176.163 176.300 -0.173 0.000 0.996 45 R CA -1.037 54.974 56.100 -0.149 0.000 0.961 45 R CB 1.132 31.406 30.300 -0.043 0.000 1.182 45 R HN 0.692 nan 8.270 nan 0.000 0.479 46 H N 0.646 119.713 119.070 -0.004 0.000 2.597 46 H HA 0.076 4.632 4.556 0.000 0.000 0.370 46 H C -1.590 173.740 175.328 0.003 0.000 1.281 46 H CA -1.722 54.326 56.048 -0.000 0.000 1.422 46 H CB 0.479 30.239 29.762 -0.003 0.000 1.524 46 H HN 0.345 nan 8.280 nan 0.000 0.607 47 P HA -0.065 nan 4.420 nan 0.000 0.223 47 P C 0.603 177.942 177.300 0.064 0.000 1.151 47 P CA 0.952 64.098 63.100 0.076 0.000 0.787 47 P CB 0.216 31.952 31.700 0.059 0.000 0.788 48 N N -0.900 117.848 118.700 0.080 0.000 2.520 48 N HA 0.019 4.759 4.740 0.000 0.000 0.185 48 N C 1.473 177.009 175.510 0.044 0.000 1.068 48 N CA 1.440 54.517 53.050 0.045 0.000 0.911 48 N CB -0.646 37.852 38.487 0.018 0.000 0.961 48 N HN 0.179 nan 8.380 nan 0.000 0.446 49 G N -1.474 107.362 108.800 0.059 0.000 2.213 49 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 49 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 49 G C -0.131 174.792 174.900 0.038 0.000 0.991 49 G CA -0.318 44.804 45.100 0.037 0.000 0.629 49 G HN 0.118 nan 8.290 nan 0.000 0.517 50 L N 1.709 122.979 121.223 0.079 0.000 2.461 50 L HA 0.308 4.648 4.340 0.000 0.000 0.272 50 L C 0.957 177.878 176.870 0.085 0.000 1.197 50 L CA 0.271 55.168 54.840 0.095 0.000 0.836 50 L CB 0.142 42.297 42.059 0.160 0.000 1.105 50 L HN 0.358 nan 8.230 nan 0.000 0.477 51 E N 2.732 122.947 120.200 0.024 0.000 2.344 51 E HA 0.029 4.379 4.350 0.000 0.000 0.270 51 E C 0.469 177.054 176.600 -0.026 0.000 1.021 51 E CA -0.301 56.080 56.400 -0.032 0.000 0.887 51 E CB 0.948 30.620 29.700 -0.047 0.000 0.997 51 E HN 0.389 nan 8.360 nan 0.000 0.429 52 K N 0.950 121.234 120.400 -0.194 0.000 2.209 52 K HA -0.101 4.219 4.320 0.000 0.000 0.204 52 K C 0.974 177.547 176.600 -0.044 0.000 1.048 52 K CA 0.479 56.601 56.287 -0.275 0.000 0.940 52 K CB -0.005 32.224 32.500 -0.452 0.000 0.729 52 K HN 0.473 nan 8.250 nan 0.000 0.451 53 C N 1.979 121.239 119.300 -0.067 0.000 2.576 53 C HA 0.225 4.685 4.460 0.000 0.000 0.401 53 C C 1.215 176.221 174.990 0.027 0.000 1.314 53 C CA -0.857 58.130 59.018 -0.053 0.000 1.855 53 C CB -0.900 26.751 27.740 -0.148 0.000 2.537 53 C HN 0.428 nan 8.230 nan 0.000 0.578 54 I N 4.046 124.641 120.570 0.041 0.000 3.805 54 I HA 0.381 4.551 4.170 0.000 0.000 0.337 54 I C 1.258 177.408 176.117 0.057 0.000 1.539 54 I CA 0.171 61.513 61.300 0.070 0.000 1.176 54 I CB -0.732 37.304 38.000 0.060 0.000 1.248 54 I HN 0.878 nan 8.210 nan 0.000 0.437 55 G N 2.462 111.297 108.800 0.058 0.000 2.393 55 G HA2 -0.326 3.634 3.960 0.000 0.000 0.299 55 G HA3 -0.326 3.634 3.960 0.000 0.000 0.299 55 G C 0.732 175.652 174.900 0.033 0.000 0.990 55 G CA 0.530 45.662 45.100 0.052 0.000 1.118 55 G HN 0.901 nan 8.290 nan 0.000 0.513 56 C N -2.253 117.071 119.300 0.040 0.000 2.611 56 C HA 0.641 5.101 4.460 0.000 0.000 0.282 56 C C 2.107 177.109 174.990 0.019 0.000 1.321 56 C CA 0.868 59.900 59.018 0.023 0.000 1.747 56 C CB 0.133 27.886 27.740 0.021 0.000 2.124 56 C HN 2.053 nan 8.230 nan 0.000 0.531 57 S N -0.630 115.095 115.700 0.043 0.000 3.171 57 S HA -0.153 4.317 4.470 0.000 0.000 0.279 57 S C 0.618 175.226 174.600 0.013 0.000 1.294 57 S CA 0.775 58.989 58.200 0.023 0.000 1.077 57 S CB -1.836 61.348 63.200 -0.027 0.000 1.298 57 S HN 0.621 nan 8.310 nan 0.000 0.666 58 L N 1.876 123.113 121.223 0.024 0.000 2.017 58 L HA -0.056 4.284 4.340 0.000 0.000 0.208 58 L C 2.986 179.867 176.870 0.018 0.000 1.073 58 L CA 2.487 57.336 54.840 0.015 0.000 0.745 58 L CB -1.912 40.155 42.059 0.014 0.000 0.894 58 L HN 0.912 nan 8.230 nan 0.000 0.432 59 C N -1.502 117.822 119.300 0.039 0.000 2.398 59 C HA -0.207 4.253 4.460 0.000 0.000 0.276 59 C C 2.845 177.839 174.990 0.007 0.000 1.222 59 C CA 0.380 59.420 59.018 0.037 0.000 1.746 59 C CB -1.803 25.996 27.740 0.099 0.000 2.039 59 C HN 0.506 nan 8.230 nan 0.000 0.470 60 A N 1.447 124.266 122.820 -0.002 0.000 1.933 60 A HA 0.236 4.556 4.320 0.000 0.000 0.218 60 A C 2.525 180.111 177.584 0.004 0.000 1.175 60 A CA 2.297 54.315 52.037 -0.032 0.000 0.628 60 A CB -1.171 17.785 19.000 -0.073 0.000 0.814 60 A HN 1.044 nan 8.150 nan 0.000 0.444 61 A N -0.635 122.188 122.820 0.005 0.000 2.067 61 A HA 0.280 4.600 4.320 0.000 0.000 0.219 61 A C 2.131 179.736 177.584 0.035 0.000 1.158 61 A CA 1.655 53.707 52.037 0.025 0.000 0.661 61 A CB -0.536 18.468 19.000 0.007 0.000 0.801 61 A HN 1.044 nan 8.150 nan 0.000 0.452 62 A N -1.893 120.931 122.820 0.007 0.000 2.308 62 A HA 0.268 4.588 4.320 0.000 0.000 0.217 62 A C 0.950 178.504 177.584 -0.050 0.000 1.216 62 A CA 0.272 52.302 52.037 -0.012 0.000 0.864 62 A CB -0.863 18.128 19.000 -0.015 0.000 0.902 62 A HN 0.538 nan 8.150 nan 0.000 0.499 63 C N 2.182 121.443 119.300 -0.064 0.000 2.576 63 C HA 0.390 4.850 4.460 0.000 0.000 0.401 63 C C -0.521 174.283 174.990 -0.310 0.000 1.314 63 C CA -1.227 57.706 59.018 -0.141 0.000 1.855 63 C CB 0.426 28.097 27.740 -0.114 0.000 2.537 63 C HN 0.474 nan 8.230 nan 0.000 0.578 64 P HA 0.052 nan 4.420 nan 0.000 0.233 64 P C 0.440 177.411 177.300 -0.548 0.000 1.167 64 P CA 1.087 63.956 63.100 -0.385 0.000 0.770 64 P CB 0.219 31.803 31.700 -0.194 0.000 0.837 65 A N -1.668 120.871 122.820 -0.469 0.000 2.571 65 A HA 0.282 4.602 4.320 0.000 0.000 0.274 65 A C -0.334 177.126 177.584 -0.206 0.000 1.196 65 A CA -0.527 51.321 52.037 -0.315 0.000 0.957 65 A CB -0.580 18.342 19.000 -0.130 0.000 1.150 65 A HN -0.086 nan 8.150 nan 0.000 0.539 66 Y N -2.115 118.169 120.300 -0.026 0.000 3.037 66 Y HA -0.300 4.250 4.550 0.000 0.000 0.204 66 Y C 1.357 177.238 175.900 -0.032 0.000 1.275 66 Y CA 0.240 58.322 58.100 -0.030 0.000 1.066 66 Y CB -2.230 36.221 38.460 -0.015 0.000 1.305 66 Y HN 0.470 nan 8.280 nan 0.000 0.499 67 A N -0.690 122.135 122.820 0.009 0.000 2.348 67 A HA 0.515 4.835 4.320 0.000 0.000 0.224 67 A C 0.614 178.143 177.584 -0.091 0.000 1.227 67 A CA 0.124 52.135 52.037 -0.042 0.000 0.885 67 A CB 0.435 19.370 19.000 -0.109 0.000 0.933 67 A HN 0.395 nan 8.150 nan 0.000 0.506 68 I N -0.651 119.869 120.570 -0.084 0.000 2.509 68 I HA 0.370 4.540 4.170 0.000 0.000 0.293 68 I C -1.211 174.858 176.117 -0.080 0.000 1.020 68 I CA -0.861 60.339 61.300 -0.167 0.000 1.088 68 I CB 1.861 39.713 38.000 -0.247 0.000 1.267 68 I HN 0.193 nan 8.210 nan 0.000 0.430 69 Y N 6.061 126.239 120.300 -0.204 0.000 2.350 69 Y HA 0.645 5.195 4.550 0.000 0.000 0.338 69 Y C -1.066 174.743 175.900 -0.151 0.000 0.961 69 Y CA -0.785 57.238 58.100 -0.129 0.000 1.100 69 Y CB 1.637 40.049 38.460 -0.081 0.000 1.179 69 Y HN 0.209 nan 8.280 nan 0.000 0.454 70 V N 5.996 125.892 119.914 -0.030 0.000 2.483 70 V HA 0.360 4.480 4.120 0.000 0.000 0.297 70 V C -0.818 175.338 176.094 0.102 0.000 1.027 70 V CA -0.999 61.353 62.300 0.086 0.000 0.855 70 V CB 1.707 33.568 31.823 0.063 0.000 0.995 70 V HN 0.709 nan 8.190 nan 0.000 0.424 71 E N 7.003 127.322 120.200 0.197 0.000 2.109 71 E HA 0.406 4.756 4.350 0.000 0.000 0.278 71 E C -2.495 174.128 176.600 0.038 0.000 0.954 71 E CA -1.634 54.844 56.400 0.131 0.000 0.779 71 E CB 2.485 32.278 29.700 0.155 0.000 1.093 71 E HN 0.471 nan 8.360 nan 0.000 0.401 72 P HA 0.475 nan 4.420 nan 0.000 0.281 72 P C -1.274 175.896 177.300 -0.217 0.000 1.281 72 P CA -0.467 62.566 63.100 -0.112 0.000 0.811 72 P CB 1.525 33.178 31.700 -0.078 0.000 1.154 73 A N -0.576 121.993 122.820 -0.418 0.000 2.608 73 A HA 0.407 4.727 4.320 0.000 0.000 0.292 73 A C -1.079 176.225 177.584 -0.466 0.000 1.066 73 A CA -0.632 51.128 52.037 -0.462 0.000 0.676 73 A CB 0.717 19.367 19.000 -0.584 0.000 1.277 73 A HN 0.516 nan 8.150 nan 0.000 0.413 74 E N 1.092 121.171 120.200 -0.203 0.000 2.313 74 E HA 0.195 4.545 4.350 0.000 0.000 0.276 74 E C -0.123 176.545 176.600 0.113 0.000 1.031 74 E CA -0.529 55.844 56.400 -0.045 0.000 0.857 74 E CB 0.494 30.190 29.700 -0.006 0.000 1.040 74 E HN 0.599 nan 8.360 nan 0.000 0.408 75 N N 2.352 121.177 118.700 0.208 0.000 2.340 75 N HA -0.044 4.696 4.740 0.000 0.000 0.236 75 N C -0.807 174.800 175.510 0.161 0.000 1.296 75 N CA 0.336 53.560 53.050 0.291 0.000 0.896 75 N CB 0.662 39.267 38.487 0.197 0.000 1.127 75 N HN 0.487 nan 8.380 nan 0.000 0.442 76 D N 0.966 121.438 120.400 0.119 0.000 2.427 76 D HA 0.282 4.922 4.640 0.000 0.000 0.226 76 D C -1.880 174.443 176.300 0.039 0.000 1.076 76 D CA -2.013 52.027 54.000 0.068 0.000 0.849 76 D CB 1.298 42.130 40.800 0.055 0.000 1.052 76 D HN 0.160 nan 8.370 nan 0.000 0.515 77 P HA -0.143 nan 4.420 nan 0.000 0.218 77 P C 0.966 178.274 177.300 0.013 0.000 1.146 77 P CA 0.961 64.075 63.100 0.022 0.000 0.813 77 P CB 0.611 32.323 31.700 0.020 0.000 0.778 78 E N -0.643 119.565 120.200 0.013 0.000 2.016 78 E HA -0.085 4.265 4.350 0.000 0.000 0.190 78 E C 0.723 177.324 176.600 0.001 0.000 0.985 78 E CA 0.919 57.323 56.400 0.007 0.000 0.802 78 E CB -0.418 29.287 29.700 0.008 0.000 0.762 78 E HN -0.016 nan 8.360 nan 0.000 0.448 79 N N 0.994 119.694 118.700 -0.001 0.000 2.816 79 N HA 0.192 4.932 4.740 0.000 0.000 0.236 79 N C -2.663 172.829 175.510 -0.031 0.000 1.076 79 N CA -2.074 50.967 53.050 -0.016 0.000 0.902 79 N CB 0.995 39.472 38.487 -0.017 0.000 1.149 79 N HN 0.003 nan 8.380 nan 0.000 0.506 80 P HA 0.086 nan 4.420 nan 0.000 0.282 80 P C -0.033 177.201 177.300 -0.110 0.000 1.286 80 P CA -0.214 62.862 63.100 -0.040 0.000 0.777 80 P CB 1.474 33.162 31.700 -0.019 0.000 1.184 81 V N -2.498 117.335 119.914 -0.135 0.000 3.273 81 V HA 0.059 4.179 4.120 0.000 0.000 0.208 81 V C 0.925 176.966 176.094 -0.089 0.000 1.464 81 V CA 1.003 63.169 62.300 -0.223 0.000 1.270 81 V CB 0.171 31.622 31.823 -0.621 0.000 1.161 81 V HN 0.799 nan 8.190 nan 0.000 0.512 82 S N -0.362 115.331 115.700 -0.012 0.000 2.740 82 S HA 0.825 5.295 4.470 0.000 0.000 0.300 82 S C 0.701 175.337 174.600 0.060 0.000 1.147 82 S CA 0.180 58.418 58.200 0.063 0.000 0.871 82 S CB 1.909 65.176 63.200 0.112 0.000 1.173 82 S HN 0.444 nan 8.310 nan 0.000 0.510 83 A N 0.599 123.455 122.820 0.061 0.000 1.930 83 A HA 0.471 4.791 4.320 0.000 0.000 0.215 83 A C 1.422 179.024 177.584 0.030 0.000 1.176 83 A CA 0.931 52.979 52.037 0.019 0.000 0.632 83 A CB -1.475 17.505 19.000 -0.032 0.000 0.819 83 A HN 1.168 nan 8.150 nan 0.000 0.445 84 G N -0.194 108.636 108.800 0.050 0.000 2.527 84 G HA2 0.221 4.181 3.960 0.000 0.000 0.279 84 G HA3 0.221 4.181 3.960 0.000 0.000 0.279 84 G C 0.489 175.422 174.900 0.053 0.000 1.374 84 G CA 0.320 45.447 45.100 0.045 0.000 1.053 84 G HN 0.560 nan 8.290 nan 0.000 0.539 85 E N -1.323 118.904 120.200 0.045 0.000 2.489 85 E HA 0.107 4.457 4.350 0.000 0.000 0.193 85 E C 1.038 177.675 176.600 0.060 0.000 1.057 85 E CA 0.001 56.429 56.400 0.048 0.000 0.866 85 E CB 0.440 30.157 29.700 0.027 0.000 0.916 85 E HN 0.313 nan 8.360 nan 0.000 0.500 86 R N 0.732 121.272 120.500 0.067 0.000 2.628 86 R HA 0.331 4.671 4.340 0.000 0.000 0.288 86 R C -1.726 174.640 176.300 0.111 0.000 0.980 86 R CA -0.740 55.383 56.100 0.038 0.000 0.891 86 R CB 1.341 31.641 30.300 0.001 0.000 1.188 86 R HN 0.081 nan 8.270 nan 0.000 0.450 87 Y N 0.383 120.695 120.300 0.021 0.000 2.669 87 Y HA 0.764 5.314 4.550 0.000 0.000 0.335 87 Y C -1.489 174.430 175.900 0.030 0.000 1.116 87 Y CA -1.318 56.794 58.100 0.020 0.000 1.081 87 Y CB 1.328 39.798 38.460 0.017 0.000 1.297 87 Y HN 0.578 nan 8.280 nan 0.000 0.484 88 A N 2.824 125.801 122.820 0.262 0.000 2.391 88 A HA 0.296 4.616 4.320 0.000 0.000 0.316 88 A C 1.051 178.792 177.584 0.262 0.000 1.381 88 A CA -0.511 51.625 52.037 0.165 0.000 0.998 88 A CB 0.033 19.136 19.000 0.171 0.000 1.147 88 A HN 0.924 nan 8.150 nan 0.000 0.545 89 K N 2.014 122.436 120.400 0.037 0.000 2.002 89 K HA -0.020 4.300 4.320 0.000 0.000 0.209 89 K C 0.029 176.737 176.600 0.180 0.000 1.048 89 K CA 1.478 57.860 56.287 0.159 0.000 0.930 89 K CB 0.027 32.522 32.500 -0.008 0.000 0.714 89 K HN 0.476 nan 8.250 nan 0.000 0.438 90 V N 1.031 121.035 119.914 0.150 0.000 2.487 90 V HA 0.242 4.362 4.120 0.000 0.000 0.298 90 V C -1.479 174.755 176.094 0.234 0.000 1.028 90 V CA -0.838 61.558 62.300 0.160 0.000 0.860 90 V CB 1.268 33.156 31.823 0.107 0.000 0.991 90 V HN 0.160 nan 8.190 nan 0.000 0.427 91 Y N 3.795 124.143 120.300 0.079 0.000 2.349 91 Y HA 0.564 5.114 4.550 0.000 0.000 0.324 91 Y C -0.164 175.768 175.900 0.053 0.000 1.005 91 Y CA -0.357 57.785 58.100 0.069 0.000 1.240 91 Y CB 1.379 39.871 38.460 0.053 0.000 1.117 91 Y HN 0.709 nan 8.280 nan 0.000 0.463 92 E N 6.674 126.758 120.200 -0.193 0.000 2.248 92 E HA 0.570 4.920 4.350 0.000 0.000 0.267 92 E C -1.257 175.196 176.600 -0.246 0.000 0.877 92 E CA -0.892 55.434 56.400 -0.123 0.000 0.759 92 E CB 2.798 32.474 29.700 -0.040 0.000 1.182 92 E HN 0.522 nan 8.360 nan 0.000 0.418 93 I N 2.344 122.804 120.570 -0.184 0.000 2.439 93 I HA 0.174 4.344 4.170 0.000 0.000 0.285 93 I C -0.143 175.879 176.117 -0.159 0.000 1.021 93 I CA -0.649 60.492 61.300 -0.263 0.000 1.091 93 I CB 1.507 39.230 38.000 -0.462 0.000 1.242 93 I HN 0.453 nan 8.210 nan 0.000 0.439 94 N N 7.432 126.059 118.700 -0.122 0.000 2.549 94 N HA 0.047 4.787 4.740 0.000 0.000 0.267 94 N C 1.001 176.443 175.510 -0.114 0.000 1.182 94 N CA -0.346 52.663 53.050 -0.069 0.000 1.019 94 N CB 0.632 39.115 38.487 -0.008 0.000 1.380 94 N HN 0.591 nan 8.380 nan 0.000 0.505 95 M N 2.420 121.946 119.600 -0.124 0.000 2.623 95 M HA -0.146 4.334 4.480 0.000 0.000 0.258 95 M C 1.503 177.792 176.300 -0.018 0.000 1.067 95 M CA 0.818 56.046 55.300 -0.120 0.000 1.068 95 M CB -0.391 32.098 32.600 -0.186 0.000 1.409 95 M HN 0.595 nan 8.290 nan 0.000 0.504 96 L N -1.336 119.833 121.223 -0.090 0.000 2.084 96 L HA -0.120 4.220 4.340 0.000 0.000 0.202 96 L C 2.535 179.399 176.870 -0.011 0.000 1.074 96 L CA 0.683 55.469 54.840 -0.090 0.000 0.757 96 L CB -0.481 41.402 42.059 -0.293 0.000 0.918 96 L HN 0.115 nan 8.230 nan 0.000 0.444 97 R N 0.097 120.586 120.500 -0.018 0.000 2.096 97 R HA -0.103 4.237 4.340 0.000 0.000 0.235 97 R C 1.082 177.382 176.300 0.001 0.000 1.127 97 R CA 0.385 56.492 56.100 0.012 0.000 0.968 97 R CB -0.854 29.458 30.300 0.019 0.000 0.861 97 R HN 0.342 nan 8.270 nan 0.000 0.440 98 C N 0.462 119.738 119.300 -0.039 0.000 2.590 98 C HA 0.015 4.476 4.460 0.000 0.000 0.411 98 C C 1.736 176.778 174.990 0.086 0.000 1.420 98 C CA -0.622 58.329 59.018 -0.112 0.000 1.643 98 C CB -0.882 26.629 27.740 -0.381 0.000 2.528 98 C HN 0.506 nan 8.230 nan 0.000 0.606 99 I N 5.458 126.069 120.570 0.069 0.000 3.860 99 I HA 0.335 4.505 4.170 0.000 0.000 0.319 99 I C 0.423 176.767 176.117 0.379 0.000 1.279 99 I CA 0.246 61.666 61.300 0.201 0.000 1.220 99 I CB -0.430 37.607 38.000 0.062 0.000 1.027 99 I HN 0.789 nan 8.210 nan 0.000 0.428 100 F N -0.700 119.245 119.950 -0.009 0.000 2.695 100 F HA -0.297 4.230 4.527 0.000 0.000 0.305 100 F C 1.454 177.295 175.800 0.067 0.000 1.044 100 F CA 0.409 58.398 58.000 -0.019 0.000 1.049 100 F CB -2.190 36.780 39.000 -0.051 0.000 1.267 100 F HN 0.179 nan 8.300 nan 0.000 0.828 101 C N -1.574 117.783 119.300 0.094 0.000 2.525 101 C HA 0.576 5.036 4.460 0.000 0.000 0.291 101 C C 2.088 177.099 174.990 0.034 0.000 1.351 101 C CA 0.164 59.241 59.018 0.098 0.000 1.771 101 C CB 0.032 27.779 27.740 0.011 0.000 2.177 101 C HN 1.664 nan 8.230 nan 0.000 0.510 102 G N 1.301 110.002 108.800 -0.166 0.000 2.198 102 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 102 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 102 G C 0.460 175.274 174.900 -0.142 0.000 1.042 102 G CA 0.540 45.464 45.100 -0.293 0.000 0.791 102 G HN 0.561 nan 8.290 nan 0.000 0.502 103 L N -0.333 120.838 121.223 -0.088 0.000 2.179 103 L HA -0.066 4.274 4.340 0.000 0.000 0.208 103 L C 3.265 180.101 176.870 -0.056 0.000 1.096 103 L CA 1.844 56.649 54.840 -0.058 0.000 0.779 103 L CB -0.438 41.591 42.059 -0.050 0.000 0.922 103 L HN 0.760 nan 8.230 nan 0.000 0.443 104 C N -1.687 117.577 119.300 -0.060 0.000 2.453 104 C HA -0.143 4.317 4.460 0.000 0.000 0.277 104 C C 2.520 177.489 174.990 -0.035 0.000 1.262 104 C CA 0.542 59.543 59.018 -0.028 0.000 1.718 104 C CB -1.061 26.685 27.740 0.009 0.000 2.031 104 C HN 0.585 nan 8.230 nan 0.000 0.480 105 E N 1.600 121.750 120.200 -0.082 0.000 2.118 105 E HA -0.306 4.044 4.350 0.000 0.000 0.195 105 E C 2.193 178.751 176.600 -0.071 0.000 0.992 105 E CA 1.741 58.083 56.400 -0.098 0.000 0.804 105 E CB -0.261 29.334 29.700 -0.175 0.000 0.741 105 E HN 0.833 nan 8.360 nan 0.000 0.458 106 E N -0.222 119.939 120.200 -0.066 0.000 2.046 106 E HA -0.141 4.209 4.350 0.000 0.000 0.190 106 E C 1.942 178.525 176.600 -0.028 0.000 0.982 106 E CA 1.035 57.408 56.400 -0.044 0.000 0.800 106 E CB -0.165 29.512 29.700 -0.039 0.000 0.756 106 E HN 0.312 nan 8.360 nan 0.000 0.449 107 A N 0.774 123.580 122.820 -0.023 0.000 1.969 107 A HA -0.103 4.218 4.320 0.000 0.000 0.218 107 A C 1.411 178.991 177.584 -0.007 0.000 1.169 107 A CA 0.704 52.734 52.037 -0.012 0.000 0.635 107 A CB -0.913 18.082 19.000 -0.009 0.000 0.810 107 A HN 0.505 nan 8.150 nan 0.000 0.445 108 C N 1.917 121.212 119.300 -0.009 0.000 2.465 108 C HA 0.197 4.657 4.460 0.000 0.000 0.402 108 C C -0.547 174.439 174.990 -0.007 0.000 1.448 108 C CA -0.288 58.727 59.018 -0.006 0.000 1.589 108 C CB 0.091 27.821 27.740 -0.017 0.000 2.535 108 C HN 0.507 nan 8.230 nan 0.000 0.600 109 P HA 0.115 nan 4.420 nan 0.000 0.267 109 P C 0.711 178.017 177.300 0.010 0.000 1.289 109 P CA 0.786 63.888 63.100 0.004 0.000 0.866 109 P CB 0.095 31.800 31.700 0.008 0.000 1.309 110 T N -6.086 108.470 114.554 0.004 0.000 2.958 110 T HA 0.377 4.727 4.350 0.000 0.000 0.256 110 T C 1.399 176.090 174.700 -0.015 0.000 0.983 110 T CA 0.588 62.697 62.100 0.014 0.000 0.924 110 T CB -0.384 68.494 68.868 0.018 0.000 1.136 110 T HN 0.107 nan 8.240 nan 0.000 0.506 111 G N 1.332 110.110 108.800 -0.036 0.000 2.160 111 G HA2 -0.114 3.846 3.960 0.000 0.000 0.244 111 G HA3 -0.114 3.846 3.960 0.000 0.000 0.244 111 G C 0.960 175.802 174.900 -0.097 0.000 1.022 111 G CA 0.215 45.279 45.100 -0.059 0.000 0.741 111 G HN 0.955 nan 8.290 nan 0.000 0.508 112 A N -0.627 122.130 122.820 -0.105 0.000 1.840 112 A HA 0.452 4.772 4.320 0.000 0.000 0.214 112 A C 1.374 178.869 177.584 -0.147 0.000 1.198 112 A CA 1.587 53.536 52.037 -0.145 0.000 0.608 112 A CB -0.021 18.887 19.000 -0.153 0.000 0.839 112 A HN 1.320 nan 8.150 nan 0.000 0.443 113 I N 1.042 121.540 120.570 -0.119 0.000 2.337 113 I HA 0.413 4.583 4.170 0.000 0.000 0.291 113 I C -0.752 175.305 176.117 -0.100 0.000 1.046 113 I CA -0.247 61.002 61.300 -0.084 0.000 1.324 113 I CB 0.895 38.908 38.000 0.021 0.000 1.409 113 I HN 0.044 nan 8.210 nan 0.000 0.494 114 V N 7.510 127.337 119.914 -0.144 0.000 2.876 114 V HA 0.390 4.510 4.120 0.000 0.000 0.312 114 V C -0.149 175.767 176.094 -0.298 0.000 1.085 114 V CA -1.029 61.148 62.300 -0.205 0.000 0.945 114 V CB 2.022 33.730 31.823 -0.192 0.000 1.017 114 V HN 0.426 nan 8.190 nan 0.000 0.428 115 L N 3.286 124.281 121.223 -0.381 0.000 2.361 115 L HA 0.427 4.767 4.340 0.000 0.000 0.278 115 L C 1.219 177.804 176.870 -0.475 0.000 1.113 115 L CA 0.331 54.882 54.840 -0.482 0.000 0.849 115 L CB 0.726 42.433 42.059 -0.587 0.000 1.155 115 L HN 0.946 nan 8.230 nan 0.000 0.452 116 G N 2.051 110.576 108.800 -0.457 0.000 2.485 116 G HA2 0.026 3.986 3.960 0.000 0.000 0.260 116 G HA3 0.026 3.986 3.960 0.000 0.000 0.260 116 G C 0.055 174.711 174.900 -0.406 0.000 1.459 116 G CA 0.195 44.947 45.100 -0.581 0.000 1.060 116 G HN 0.562 nan 8.290 nan 0.000 0.546 117 Y N -0.631 119.695 120.300 0.044 0.000 2.638 117 Y HA 0.218 4.768 4.550 0.000 0.000 0.275 117 Y C 0.884 176.720 175.900 -0.107 0.000 1.122 117 Y CA -0.504 57.592 58.100 -0.008 0.000 1.266 117 Y CB -0.357 37.948 38.460 -0.259 0.000 1.317 117 Y HN 0.338 nan 8.280 nan 0.000 0.501 118 D N 0.822 121.319 120.400 0.162 0.000 2.515 118 D HA 0.039 4.679 4.640 0.000 0.000 0.232 118 D C 0.295 176.767 176.300 0.285 0.000 1.157 118 D CA 1.182 55.312 54.000 0.215 0.000 0.871 118 D CB 0.253 41.234 40.800 0.302 0.000 1.200 118 D HN 0.316 nan 8.370 nan 0.000 0.466 119 F N -2.545 117.520 119.950 0.191 0.000 3.020 119 F HA 0.224 4.751 4.527 0.000 0.000 0.392 119 F C 0.047 175.907 175.800 0.101 0.000 1.018 119 F CA -0.586 57.494 58.000 0.134 0.000 1.045 119 F CB -0.246 38.837 39.000 0.138 0.000 1.261 119 F HN 0.094 nan 8.300 nan 0.000 0.549 120 E N 4.303 124.217 120.200 -0.476 0.000 1.842 120 E HA 0.167 4.517 4.350 0.000 0.000 0.278 120 E C 0.538 177.118 176.600 -0.033 0.000 1.171 120 E CA 0.231 56.487 56.400 -0.240 0.000 1.127 120 E CB -0.231 29.257 29.700 -0.353 0.000 1.100 120 E HN 0.719 nan 8.360 nan 0.000 0.456 121 M N -1.534 118.094 119.600 0.048 0.000 2.625 121 M HA 0.393 4.873 4.480 0.000 0.000 0.396 121 M C 0.200 176.528 176.300 0.046 0.000 1.174 121 M CA -0.588 54.763 55.300 0.084 0.000 0.898 121 M CB 0.777 33.464 32.600 0.146 0.000 1.450 121 M HN 0.005 nan 8.290 nan 0.000 0.522 122 A N 1.558 124.379 122.820 0.001 0.000 2.540 122 A HA 0.373 4.693 4.320 0.000 0.000 0.239 122 A C -0.419 177.065 177.584 -0.167 0.000 1.061 122 A CA 0.581 52.582 52.037 -0.060 0.000 0.758 122 A CB 0.147 19.111 19.000 -0.059 0.000 0.991 122 A HN 0.637 nan 8.150 nan 0.000 0.502 123 D N -0.057 120.217 120.400 -0.210 0.000 2.781 123 D HA 0.486 5.126 4.640 0.000 0.000 0.295 123 D C -0.127 175.934 176.300 -0.398 0.000 1.143 123 D CA -0.224 53.559 54.000 -0.361 0.000 1.076 123 D CB 0.839 41.576 40.800 -0.106 0.000 1.444 123 D HN 0.336 nan 8.370 nan 0.000 0.567 124 Y N 0.417 120.749 120.300 0.054 0.000 2.333 124 Y HA 0.259 4.809 4.550 0.000 0.000 0.287 124 Y C 0.727 176.668 175.900 0.068 0.000 1.149 124 Y CA 0.178 58.311 58.100 0.054 0.000 1.193 124 Y CB 0.146 38.633 38.460 0.045 0.000 1.175 124 Y HN 0.081 nan 8.280 nan 0.000 0.518 125 E N 0.398 120.739 120.200 0.236 0.000 2.227 125 E HA 0.032 4.382 4.350 0.000 0.000 0.282 125 E C -0.145 176.569 176.600 0.190 0.000 1.015 125 E CA -0.414 56.099 56.400 0.188 0.000 0.823 125 E CB 0.984 30.776 29.700 0.153 0.000 1.081 125 E HN 0.233 nan 8.360 nan 0.000 0.396 126 Y N 3.238 123.580 120.300 0.070 0.000 2.029 126 Y HA -0.383 4.167 4.550 0.000 0.000 0.269 126 Y C 2.056 177.991 175.900 0.059 0.000 1.201 126 Y CA 2.530 60.666 58.100 0.059 0.000 1.115 126 Y CB -0.136 38.353 38.460 0.048 0.000 0.945 126 Y HN 0.451 nan 8.280 nan 0.000 0.497 127 S N -0.120 115.785 115.700 0.343 0.000 2.507 127 S HA -0.136 4.334 4.470 0.000 0.000 0.235 127 S C 1.197 175.873 174.600 0.126 0.000 0.988 127 S CA 1.012 59.351 58.200 0.231 0.000 0.944 127 S CB -0.243 63.053 63.200 0.160 0.000 0.762 127 S HN 0.518 nan 8.310 nan 0.000 0.526 128 D N 1.044 121.510 120.400 0.109 0.000 2.363 128 D HA 0.101 4.741 4.640 0.000 0.000 0.226 128 D C 1.113 177.458 176.300 0.075 0.000 1.020 128 D CA 0.422 54.465 54.000 0.073 0.000 0.892 128 D CB 0.079 40.928 40.800 0.082 0.000 0.900 128 D HN 0.355 nan 8.370 nan 0.000 0.531 129 L N 0.413 121.688 121.223 0.086 0.000 2.640 129 L HA 0.143 4.483 4.340 0.000 0.000 0.230 129 L C 0.549 177.534 176.870 0.191 0.000 1.123 129 L CA -0.031 54.891 54.840 0.137 0.000 0.900 129 L CB 1.039 43.097 42.059 -0.002 0.000 1.146 129 L HN -0.181 nan 8.230 nan 0.000 0.484 130 V N 0.663 120.661 119.914 0.139 0.000 2.427 130 V HA 0.117 4.237 4.120 0.000 0.000 0.268 130 V C -0.504 175.719 176.094 0.216 0.000 1.046 130 V CA -0.303 62.078 62.300 0.135 0.000 0.970 130 V CB 0.425 32.291 31.823 0.071 0.000 1.001 130 V HN 0.024 nan 8.190 nan 0.000 0.476 131 Y N 5.287 125.563 120.300 -0.040 0.000 2.316 131 Y HA 0.612 5.162 4.550 0.000 0.000 0.331 131 Y C 1.006 176.906 175.900 -0.000 0.000 1.083 131 Y CA 0.048 58.141 58.100 -0.012 0.000 1.206 131 Y CB 1.374 39.828 38.460 -0.010 0.000 1.195 131 Y HN 0.760 nan 8.280 nan 0.000 0.497 132 G N 2.458 111.309 108.800 0.085 0.000 2.535 132 G HA2 0.178 4.138 3.960 0.000 0.000 0.303 132 G HA3 0.178 4.138 3.960 0.000 0.000 0.303 132 G C 0.779 175.758 174.900 0.132 0.000 1.237 132 G CA -0.600 44.551 45.100 0.086 0.000 0.986 132 G HN 0.675 nan 8.290 nan 0.000 0.494 133 K N -0.211 120.274 120.400 0.141 0.000 2.009 133 K HA -0.138 4.182 4.320 0.000 0.000 0.210 133 K C 2.079 178.732 176.600 0.087 0.000 1.049 133 K CA 1.851 58.225 56.287 0.145 0.000 0.929 133 K CB 0.022 32.600 32.500 0.131 0.000 0.714 133 K HN 0.550 nan 8.250 nan 0.000 0.440 134 E N 0.395 120.630 120.200 0.058 0.000 2.512 134 E HA -0.126 4.224 4.350 0.000 0.000 0.195 134 E C 0.312 176.932 176.600 0.033 0.000 1.083 134 E CA 0.762 57.186 56.400 0.039 0.000 0.873 134 E CB 0.059 29.773 29.700 0.024 0.000 0.897 134 E HN 0.285 nan 8.360 nan 0.000 0.514 135 D N -0.031 120.393 120.400 0.040 0.000 2.354 135 D HA 0.183 4.823 4.640 0.000 0.000 0.209 135 D C 1.197 177.581 176.300 0.140 0.000 1.015 135 D CA 0.421 54.430 54.000 0.016 0.000 0.867 135 D CB 0.347 41.077 40.800 -0.115 0.000 0.933 135 D HN 0.298 nan 8.370 nan 0.000 0.520 136 M N -0.456 119.228 119.600 0.140 0.000 2.249 136 M HA 0.094 4.574 4.480 0.000 0.000 0.318 136 M C -0.154 176.188 176.300 0.070 0.000 0.930 136 M CA -0.316 55.069 55.300 0.142 0.000 1.080 136 M CB 1.321 34.022 32.600 0.168 0.000 1.797 136 M HN -0.191 nan 8.290 nan 0.000 0.619 137 L N 1.233 122.490 121.223 0.056 0.000 2.503 137 L HA -0.064 4.276 4.340 0.000 0.000 0.287 137 L C 1.775 178.690 176.870 0.076 0.000 1.252 137 L CA 0.585 55.445 54.840 0.034 0.000 0.835 137 L CB 0.197 42.275 42.059 0.030 0.000 1.099 137 L HN 0.169 nan 8.230 nan 0.000 0.516 138 V N -0.870 119.089 119.914 0.075 0.000 2.490 138 V HA -0.171 3.949 4.120 0.000 0.000 0.250 138 V C 1.315 177.545 176.094 0.226 0.000 1.061 138 V CA 1.616 64.024 62.300 0.180 0.000 1.064 138 V CB -1.026 30.890 31.823 0.154 0.000 0.670 138 V HN 0.941 nan 8.190 nan 0.000 0.461 139 D N 0.558 121.036 120.400 0.129 0.000 2.395 139 D HA 0.066 4.706 4.640 0.000 0.000 0.250 139 D C 0.437 176.799 176.300 0.103 0.000 1.203 139 D CA 0.184 54.244 54.000 0.100 0.000 0.872 139 D CB 0.550 41.385 40.800 0.058 0.000 0.941 139 D HN 0.452 nan 8.370 nan 0.000 0.504 140 V N 0.690 120.696 119.914 0.155 0.000 2.667 140 V HA 0.325 4.445 4.120 0.000 0.000 0.308 140 V C -0.663 175.546 176.094 0.191 0.000 1.048 140 V CA -0.693 61.694 62.300 0.145 0.000 0.928 140 V CB 2.291 34.199 31.823 0.142 0.000 1.004 140 V HN 0.044 nan 8.190 nan 0.000 0.444 141 V N 5.695 125.688 119.914 0.132 0.000 2.483 141 V HA 0.943 5.063 4.120 0.000 0.000 0.297 141 V C 0.467 176.633 176.094 0.119 0.000 1.027 141 V CA 0.296 62.665 62.300 0.116 0.000 0.855 141 V CB 0.460 32.306 31.823 0.039 0.000 0.995 141 V HN 1.547 nan 8.190 nan 0.000 0.424 142 G N 4.032 112.936 108.800 0.173 0.000 2.698 142 G HA2 0.029 3.989 3.960 0.000 0.000 0.225 142 G HA3 0.029 3.989 3.960 0.000 0.000 0.225 142 G C -0.137 174.878 174.900 0.192 0.000 1.345 142 G CA -0.085 45.108 45.100 0.155 0.000 0.871 142 G HN 1.419 nan 8.290 nan 0.000 0.540 143 T N -2.544 112.110 114.554 0.167 0.000 2.922 143 T HA 0.668 5.018 4.350 0.000 0.000 0.281 143 T C 1.462 176.229 174.700 0.113 0.000 1.005 143 T CA 0.513 62.750 62.100 0.228 0.000 0.982 143 T CB 1.824 70.846 68.868 0.256 0.000 1.158 143 T HN 0.817 nan 8.240 nan 0.000 0.566 144 K N 0.693 121.120 120.400 0.045 0.000 2.032 144 K HA -0.032 4.288 4.320 0.000 0.000 0.209 144 K C -0.667 175.919 176.600 -0.023 0.000 1.048 144 K CA 1.662 57.860 56.287 -0.149 0.000 0.927 144 K CB -0.841 31.402 32.500 -0.429 0.000 0.712 144 K HN 0.531 nan 8.250 nan 0.000 0.441 145 P HA -0.090 nan 4.420 nan 0.000 0.217 145 P C 0.896 178.218 177.300 0.037 0.000 1.154 145 P CA 1.182 64.302 63.100 0.034 0.000 0.841 145 P CB 0.035 31.741 31.700 0.009 0.000 0.790 146 Q N -0.059 119.765 119.800 0.040 0.000 2.112 146 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 146 Q C 2.559 178.576 176.000 0.028 0.000 0.987 146 Q CA 1.613 57.434 55.803 0.031 0.000 0.858 146 Q CB -0.237 28.520 28.738 0.032 0.000 0.905 146 Q HN 0.264 nan 8.270 nan 0.000 0.420 147 R N 0.040 120.557 120.500 0.029 0.000 2.062 147 R HA -0.084 4.256 4.340 0.000 0.000 0.231 147 R C 2.364 178.675 176.300 0.018 0.000 1.136 147 R CA 1.124 57.236 56.100 0.021 0.000 0.948 147 R CB -0.353 29.957 30.300 0.017 0.000 0.845 147 R HN 0.158 nan 8.270 nan 0.000 0.430 148 R N 1.230 121.741 120.500 0.018 0.000 2.153 148 R HA -0.250 4.090 4.340 0.000 0.000 0.252 148 R C 2.053 178.373 176.300 0.034 0.000 1.158 148 R CA 2.144 58.259 56.100 0.025 0.000 0.975 148 R CB -0.124 30.197 30.300 0.035 0.000 0.871 148 R HN 0.308 nan 8.270 nan 0.000 0.450 149 E N -0.475 119.749 120.200 0.041 0.000 2.028 149 E HA -0.134 4.216 4.350 0.000 0.000 0.191 149 E C 1.599 178.215 176.600 0.026 0.000 0.988 149 E CA 1.109 57.534 56.400 0.041 0.000 0.799 149 E CB -0.178 29.551 29.700 0.047 0.000 0.755 149 E HN 0.470 nan 8.360 nan 0.000 0.447 150 A N 0.290 123.122 122.820 0.020 0.000 2.259 150 A HA -0.135 4.185 4.320 0.000 0.000 0.212 150 A C 1.815 179.406 177.584 0.011 0.000 1.178 150 A CA 1.195 53.239 52.037 0.012 0.000 0.734 150 A CB -0.273 18.732 19.000 0.008 0.000 0.774 150 A HN 0.074 nan 8.150 nan 0.000 0.481 151 K N 0.652 121.060 120.400 0.013 0.000 2.020 151 K HA -0.023 4.297 4.320 0.000 0.000 0.206 151 K C 2.116 178.722 176.600 0.010 0.000 1.038 151 K CA 1.278 57.571 56.287 0.011 0.000 0.947 151 K CB -0.219 32.287 32.500 0.011 0.000 0.744 151 K HN 0.472 nan 8.250 nan 0.000 0.442 152 R N -0.294 120.214 120.500 0.013 0.000 2.339 152 R HA 0.016 4.356 4.340 0.000 0.000 0.199 152 R C 0.652 176.958 176.300 0.010 0.000 1.018 152 R CA 1.255 57.362 56.100 0.011 0.000 1.036 152 R CB -0.148 30.160 30.300 0.012 0.000 0.899 152 R HN 0.065 nan 8.270 nan 0.000 0.473 153 T N -0.131 114.429 114.554 0.011 0.000 3.021 153 T HA 0.173 4.523 4.350 0.000 0.000 0.245 153 T C 1.135 175.838 174.700 0.006 0.000 1.028 153 T CA 1.176 63.282 62.100 0.009 0.000 1.139 153 T CB 0.109 68.983 68.868 0.011 0.000 0.884 153 T HN 0.575 nan 8.240 nan 0.000 0.457 154 G N 1.530 110.333 108.800 0.005 0.000 2.143 154 G HA2 -0.218 3.742 3.960 0.000 0.000 0.249 154 G HA3 -0.218 3.742 3.960 0.000 0.000 0.249 154 G C 0.050 174.950 174.900 0.001 0.000 0.981 154 G CA 0.390 45.491 45.100 0.003 0.000 0.665 154 G HN 0.523 nan 8.290 nan 0.000 0.528 155 K N 1.070 121.471 120.400 0.001 0.000 2.358 155 K HA 0.654 4.974 4.320 0.000 0.000 0.260 155 K C -1.993 174.605 176.600 -0.004 0.000 0.956 155 K CA -2.182 54.104 56.287 -0.002 0.000 0.834 155 K CB 1.564 34.063 32.500 -0.001 0.000 1.102 155 K HN 0.012 nan 8.250 nan 0.000 0.431 156 P HA -0.137 nan 4.420 nan 0.000 0.273 156 P C -0.971 176.320 177.300 -0.016 0.000 1.237 156 P CA -0.346 62.747 63.100 -0.012 0.000 0.813 156 P CB 0.250 31.940 31.700 -0.017 0.000 0.930 157 V N -1.742 118.160 119.914 -0.021 0.000 2.348 157 V HA 0.325 4.445 4.120 0.000 0.000 0.270 157 V C 0.193 176.255 176.094 -0.053 0.000 1.037 157 V CA -0.451 61.834 62.300 -0.026 0.000 0.872 157 V CB 0.365 32.180 31.823 -0.015 0.000 1.002 157 V HN 0.266 nan 8.190 nan 0.000 0.464 158 K N 4.316 124.683 120.400 -0.056 0.000 2.231 158 K HA 0.405 4.725 4.320 0.000 0.000 0.275 158 K C -0.225 176.304 176.600 -0.119 0.000 1.105 158 K CA -0.471 55.766 56.287 -0.082 0.000 0.931 158 K CB 1.332 33.797 32.500 -0.058 0.000 1.296 158 K HN 0.822 nan 8.250 nan 0.000 0.446 159 V N 0.738 120.535 119.914 -0.195 0.000 2.485 159 V HA 0.098 4.218 4.120 0.000 0.000 0.287 159 V C 1.287 177.188 176.094 -0.323 0.000 1.022 159 V CA -0.495 61.617 62.300 -0.314 0.000 1.067 159 V CB 0.787 32.256 31.823 -0.589 0.000 0.967 159 V HN 0.820 nan 8.190 nan 0.000 0.479 160 G N 4.444 113.127 108.800 -0.195 0.000 3.340 160 G HA2 0.288 4.248 3.960 0.000 0.000 0.240 160 G HA3 0.288 4.248 3.960 0.000 0.000 0.240 160 G C 0.026 174.983 174.900 0.096 0.000 1.327 160 G CA 0.212 45.280 45.100 -0.053 0.000 1.170 160 G HN 1.074 nan 8.290 nan 0.000 0.520 161 Y N -2.244 118.061 120.300 0.009 0.000 2.615 161 Y HA 0.745 5.295 4.550 0.000 0.000 0.341 161 Y C -0.842 175.032 175.900 -0.043 0.000 1.089 161 Y CA -2.251 55.869 58.100 0.034 0.000 1.049 161 Y CB 1.394 39.937 38.460 0.138 0.000 1.296 161 Y HN 0.377 nan 8.280 nan 0.000 0.470 162 V N 0.303 120.298 119.914 0.135 0.000 3.087 162 V HA 0.970 5.090 4.120 0.000 0.000 0.306 162 V C -1.163 174.907 176.094 -0.040 0.000 1.187 162 V CA -0.498 61.812 62.300 0.016 0.000 0.999 162 V CB 1.156 32.946 31.823 -0.055 0.000 1.049 162 V HN 1.583 nan 8.190 nan 0.000 0.431 163 V N -0.648 119.198 119.914 -0.113 0.000 3.130 163 V HA 0.766 4.886 4.120 0.000 0.000 0.310 163 V C -2.086 173.892 176.094 -0.193 0.000 1.158 163 V CA -1.344 60.822 62.300 -0.225 0.000 1.029 163 V CB 1.678 33.249 31.823 -0.420 0.000 1.057 163 V HN 0.658 nan 8.190 nan 0.000 0.436 164 P HA 0.028 nan 4.420 nan 0.000 0.216 164 P C -0.359 176.850 177.300 -0.151 0.000 1.153 164 P CA 1.786 64.722 63.100 -0.273 0.000 0.848 164 P CB -0.129 31.273 31.700 -0.498 0.000 0.787 165 Y N -3.319 116.991 120.300 0.015 0.000 2.713 165 Y HA 0.467 5.017 4.550 0.000 0.000 0.335 165 Y C -0.697 175.268 175.900 0.110 0.000 1.222 165 Y CA -2.536 55.594 58.100 0.050 0.000 1.061 165 Y CB 0.226 38.719 38.460 0.056 0.000 1.314 165 Y HN -0.206 nan 8.280 nan 0.000 0.453 166 V N 0.216 120.381 119.914 0.417 0.000 2.614 166 V HA 0.515 4.635 4.120 0.000 0.000 0.291 166 V C 0.523 176.903 176.094 0.476 0.000 1.049 166 V CA -1.062 61.515 62.300 0.462 0.000 1.038 166 V CB 0.569 32.607 31.823 0.358 0.000 0.980 166 V HN 0.855 nan 8.190 nan 0.000 0.481 167 R N 3.804 124.584 120.500 0.466 0.000 2.811 167 R HA 0.125 4.465 4.340 0.000 0.000 0.265 167 R C -1.513 174.896 176.300 0.181 0.000 1.026 167 R CA -0.640 55.651 56.100 0.317 0.000 1.142 167 R CB 0.044 30.474 30.300 0.216 0.000 1.027 167 R HN 0.573 nan 8.270 nan 0.000 0.465 168 P HA -0.131 nan 4.420 nan 0.000 0.216 168 P C 0.385 177.715 177.300 0.050 0.000 1.153 168 P CA 1.239 64.372 63.100 0.055 0.000 0.848 168 P CB 0.250 31.962 31.700 0.020 0.000 0.787 169 E N -0.649 119.573 120.200 0.038 0.000 2.265 169 E HA -0.087 4.263 4.350 0.000 0.000 0.196 169 E C 1.048 177.643 176.600 -0.010 0.000 0.996 169 E CA 0.715 57.116 56.400 0.003 0.000 0.832 169 E CB -0.810 28.879 29.700 -0.019 0.000 0.756 169 E HN 0.265 nan 8.360 nan 0.000 0.491 170 L N 1.307 122.544 121.223 0.023 0.000 2.888 170 L HA 0.147 4.487 4.340 0.000 0.000 0.237 170 L C 0.242 177.180 176.870 0.114 0.000 1.288 170 L CA -0.430 54.428 54.840 0.030 0.000 1.110 170 L CB -0.124 41.956 42.059 0.035 0.000 1.441 170 L HN -0.052 nan 8.230 nan 0.000 0.474 171 E N 1.108 121.352 120.200 0.073 0.000 2.491 171 E HA 0.236 4.586 4.350 0.000 0.000 0.250 171 E C 1.089 177.743 176.600 0.089 0.000 1.061 171 E CA 1.132 57.581 56.400 0.082 0.000 0.942 171 E CB 0.150 29.879 29.700 0.049 0.000 0.957 171 E HN 0.413 nan 8.360 nan 0.000 0.480 172 G N 4.228 113.101 108.800 0.122 0.000 2.428 172 G HA2 -0.255 3.705 3.960 0.000 0.000 0.199 172 G HA3 -0.255 3.705 3.960 0.000 0.000 0.199 172 G C -0.099 174.910 174.900 0.181 0.000 1.005 172 G CA -0.263 44.909 45.100 0.119 0.000 0.671 172 G HN 0.500 nan 8.290 nan 0.000 0.485 173 F N 5.065 125.052 119.950 0.062 0.000 2.490 173 F HA 0.503 5.030 4.527 0.000 0.000 0.357 173 F C 0.850 176.728 175.800 0.129 0.000 1.166 173 F CA -0.575 57.480 58.000 0.091 0.000 1.116 173 F CB 0.137 39.191 39.000 0.090 0.000 1.171 173 F HN -0.000 nan 8.300 nan 0.000 0.576 174 K N 5.854 126.076 120.400 -0.297 0.000 2.297 174 K HA 0.646 4.966 4.320 0.000 0.000 0.286 174 K C -0.392 175.912 176.600 -0.493 0.000 1.053 174 K CA -0.316 55.806 56.287 -0.275 0.000 0.940 174 K CB 0.814 33.230 32.500 -0.140 0.000 1.019 174 K HN 0.647 nan 8.250 nan 0.000 0.475 175 A N 3.934 126.591 122.820 -0.271 0.000 2.606 175 A HA 0.481 4.801 4.320 0.000 0.000 0.293 175 A C -2.725 174.807 177.584 -0.087 0.000 1.082 175 A CA -1.453 50.474 52.037 -0.182 0.000 0.685 175 A CB 1.095 20.102 19.000 0.012 0.000 1.284 175 A HN 0.483 nan 8.150 nan 0.000 0.408 176 P HA 0.108 nan 4.420 nan 0.000 0.263 176 P C 0.481 177.743 177.300 -0.063 0.000 1.247 176 P CA 0.656 63.689 63.100 -0.112 0.000 0.876 176 P CB 0.134 31.720 31.700 -0.191 0.000 0.928 177 T N -1.579 112.952 114.554 -0.039 0.000 3.043 177 T HA 0.078 4.428 4.350 0.000 0.000 0.272 177 T C 1.001 175.690 174.700 -0.018 0.000 0.990 177 T CA -0.252 61.835 62.100 -0.021 0.000 0.897 177 T CB -0.306 68.578 68.868 0.026 0.000 1.111 177 T HN 0.198 nan 8.240 nan 0.000 0.529 178 E N 1.812 121.996 120.200 -0.027 0.000 2.393 178 E HA 0.165 4.515 4.350 0.000 0.000 0.201 178 E C 1.431 178.019 176.600 -0.019 0.000 1.025 178 E CA 0.455 56.844 56.400 -0.019 0.000 0.856 178 E CB -0.658 29.026 29.700 -0.027 0.000 0.771 178 E HN 0.825 nan 8.360 nan 0.000 0.526 179 G N 0.000 108.781 108.800 -0.032 0.000 5.446 179 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 179 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 179 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 179 G HN 0.000 nan 8.290 nan 0.000 0.925