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 3p3v_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTQPNIIXT RVDERLIHGQ GQLWVKFLNC NTVIVANDAV SEDKIQQSLX DATA SEQUENCE KTVIPSSIAI RFFSIQKVID IIHKASPAQS IFIVVKDLQD AKLLVEGGVP DATA SEQUENCE ITEINIGNIH KTDDKVAITQ FISLGETDKS AIRCLAHDHH VVFNTKTTPA DATA SEQUENCE GNSASDVDIL DYI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 0 G C 0.000 174.908 174.900 0.013 0.000 0.946 0 G CA 0.000 45.104 45.100 0.006 0.000 0.502 3 Q N 3.360 123.188 119.800 0.046 0.000 2.560 3 Q HA 0.421 4.756 4.340 -0.009 0.000 0.238 3 Q C -2.211 173.773 176.000 -0.027 0.000 1.079 3 Q CA -1.750 54.058 55.803 0.009 0.000 0.866 3 Q CB 1.176 29.921 28.738 0.013 0.000 1.153 3 Q HN 0.576 nan 8.270 nan 0.000 0.530 4 P HA 0.018 nan 4.420 nan 0.000 0.272 4 P C -0.443 176.824 177.300 -0.054 0.000 1.223 4 P CA -0.326 62.730 63.100 -0.074 0.000 0.784 4 P CB 0.803 32.425 31.700 -0.131 0.000 0.923 5 N N 1.984 120.662 118.700 -0.037 0.000 3.124 5 N HA 0.143 4.878 4.740 -0.009 0.000 0.284 5 N C -0.466 175.028 175.510 -0.027 0.000 1.209 5 N CA -0.201 52.833 53.050 -0.026 0.000 1.149 5 N CB -1.149 37.329 38.487 -0.015 0.000 1.434 5 N HN 0.311 nan 8.380 nan 0.000 0.529 6 I N 3.588 124.132 120.570 -0.043 0.000 2.363 6 I HA 0.120 4.285 4.170 -0.009 0.000 0.292 6 I C 0.624 176.721 176.117 -0.035 0.000 1.075 6 I CA -0.404 60.867 61.300 -0.049 0.000 1.333 6 I CB 0.376 38.327 38.000 -0.082 0.000 1.415 6 I HN 0.126 nan 8.210 nan 0.000 0.502 10 R N 2.360 122.589 120.500 -0.452 0.000 2.562 10 R HA 0.782 5.116 4.340 -0.009 0.000 0.298 10 R C -1.185 174.991 176.300 -0.207 0.000 0.961 10 R CA -0.612 55.288 56.100 -0.332 0.000 0.881 10 R CB 1.249 31.321 30.300 -0.380 0.000 1.159 10 R HN 0.430 nan 8.270 nan 0.000 0.450 11 V N 4.425 124.278 119.914 -0.101 0.000 2.383 11 V HA 0.303 4.418 4.120 -0.009 0.000 0.275 11 V C -0.508 175.587 176.094 0.002 0.000 1.036 11 V CA -0.164 62.117 62.300 -0.031 0.000 0.889 11 V CB 1.258 33.097 31.823 0.025 0.000 0.985 11 V HN 0.738 nan 8.190 nan 0.000 0.459 12 D N 3.143 123.555 120.400 0.020 0.000 2.764 12 D HA 0.152 4.787 4.640 -0.009 0.000 0.227 12 D C 0.577 176.924 176.300 0.077 0.000 1.347 12 D CA -0.421 53.616 54.000 0.062 0.000 0.953 12 D CB 2.173 43.017 40.800 0.074 0.000 1.476 12 D HN 0.625 nan 8.370 nan 0.000 0.585 13 E N 1.822 122.079 120.200 0.094 0.000 2.333 13 E HA -0.097 4.247 4.350 -0.009 0.000 0.198 13 E C 1.054 177.709 176.600 0.092 0.000 1.007 13 E CA 0.945 57.398 56.400 0.088 0.000 0.845 13 E CB 0.380 30.142 29.700 0.102 0.000 0.766 13 E HN 0.299 nan 8.360 nan 0.000 0.507 14 R N -0.176 120.397 120.500 0.120 0.000 2.317 14 R HA 0.152 4.487 4.340 -0.009 0.000 0.208 14 R C 0.910 177.318 176.300 0.179 0.000 0.914 14 R CA -0.077 56.116 56.100 0.154 0.000 1.060 14 R CB -0.085 30.322 30.300 0.178 0.000 1.015 14 R HN 0.053 nan 8.270 nan 0.000 0.498 15 L N -0.753 120.548 121.223 0.129 0.000 6.328 15 L HA -0.409 3.925 4.340 -0.009 0.000 0.053 15 L C 1.487 178.427 176.870 0.117 0.000 2.032 15 L CA 1.274 56.180 54.840 0.110 0.000 1.701 15 L CB -1.009 41.113 42.059 0.105 0.000 2.706 15 L HN 0.106 nan 8.230 nan 0.000 1.012 16 I N -0.343 120.261 120.570 0.057 0.000 2.567 16 I HA -0.179 3.986 4.170 -0.009 0.000 0.257 16 I C 2.344 178.441 176.117 -0.034 0.000 1.184 16 I CA 1.544 62.859 61.300 0.025 0.000 1.451 16 I CB -0.480 37.498 38.000 -0.036 0.000 1.089 16 I HN 0.320 nan 8.210 nan 0.000 0.441 17 H N -0.110 119.025 119.070 0.108 0.000 2.489 17 H HA 0.097 4.647 4.556 -0.009 0.000 0.293 17 H C 1.503 176.883 175.328 0.086 0.000 1.066 17 H CA 0.906 57.004 56.048 0.082 0.000 1.305 17 H CB -0.613 29.191 29.762 0.069 0.000 1.386 17 H HN 0.362 nan 8.280 nan 0.000 0.551 18 G N 1.178 110.099 108.800 0.201 0.000 3.102 18 G HA2 0.124 4.079 3.960 -0.009 0.000 0.264 18 G HA3 0.124 4.079 3.960 -0.009 0.000 0.264 18 G C -0.067 174.941 174.900 0.180 0.000 0.788 18 G CA -0.321 44.879 45.100 0.166 0.000 2.029 18 G HN 0.222 nan 8.290 nan 0.000 0.608 19 Q N -0.873 119.004 119.800 0.129 0.000 2.480 19 Q HA -0.211 4.124 4.340 -0.009 0.000 0.265 19 Q C 1.890 177.979 176.000 0.149 0.000 1.072 19 Q CA 1.143 56.998 55.803 0.088 0.000 1.018 19 Q CB -1.684 27.075 28.738 0.036 0.000 1.433 19 Q HN 0.646 nan 8.270 nan 0.000 0.513 20 G N 0.886 109.762 108.800 0.128 0.000 2.442 20 G HA2 -0.354 3.601 3.960 -0.009 0.000 0.219 20 G HA3 -0.354 3.601 3.960 -0.009 0.000 0.219 20 G C 1.224 176.024 174.900 -0.166 0.000 1.141 20 G CA 0.991 46.094 45.100 0.005 0.000 0.763 20 G HN 0.566 nan 8.290 nan 0.000 0.554 21 Q N 0.720 120.463 119.800 -0.095 0.000 2.124 21 Q HA -0.029 4.305 4.340 -0.009 0.000 0.202 21 Q C 2.468 178.398 176.000 -0.117 0.000 0.977 21 Q CA 1.145 56.883 55.803 -0.109 0.000 0.850 21 Q CB -0.680 28.020 28.738 -0.062 0.000 0.901 21 Q HN 0.502 nan 8.270 nan 0.000 0.429 22 L N -1.140 120.004 121.223 -0.133 0.000 2.056 22 L HA -0.075 4.260 4.340 -0.009 0.000 0.207 22 L C 2.445 179.178 176.870 -0.229 0.000 1.078 22 L CA 1.362 56.073 54.840 -0.215 0.000 0.749 22 L CB -0.622 41.236 42.059 -0.335 0.000 0.901 22 L HN 0.160 nan 8.230 nan 0.000 0.433 23 W N -0.481 120.733 121.300 -0.144 0.000 2.379 23 W HA -0.136 4.519 4.660 -0.008 0.000 0.307 23 W C 2.517 178.929 176.519 -0.178 0.000 1.200 23 W CA 0.614 57.889 57.345 -0.116 0.000 1.297 23 W CB -0.523 28.842 29.460 -0.159 0.000 1.140 23 W HN -0.202 nan 8.180 nan 0.000 0.507 24 V N 0.796 120.601 119.914 -0.180 0.000 2.332 24 V HA -0.353 3.762 4.120 -0.009 0.000 0.248 24 V C 2.271 178.332 176.094 -0.055 0.000 1.055 24 V CA 2.241 64.423 62.300 -0.197 0.000 1.038 24 V CB -0.830 30.820 31.823 -0.290 0.000 0.651 24 V HN 0.181 nan 8.190 nan 0.000 0.450 25 K N -0.722 119.655 120.400 -0.039 0.000 2.025 25 K HA -0.191 4.124 4.320 -0.009 0.000 0.207 25 K C 2.163 178.779 176.600 0.026 0.000 1.049 25 K CA 1.705 57.981 56.287 -0.017 0.000 0.933 25 K CB -0.278 32.205 32.500 -0.027 0.000 0.714 25 K HN 0.370 nan 8.250 nan 0.000 0.438 26 F N 1.556 121.455 119.950 -0.085 0.000 2.171 26 F HA -0.103 4.418 4.527 -0.009 0.000 0.300 26 F C 1.468 177.278 175.800 0.016 0.000 1.090 26 F CA 1.347 59.311 58.000 -0.061 0.000 1.293 26 F CB 0.032 38.950 39.000 -0.136 0.000 1.013 26 F HN -0.026 nan 8.300 nan 0.000 0.486 27 L N -0.026 121.208 121.223 0.017 0.000 2.591 27 L HA 0.024 4.358 4.340 -0.009 0.000 0.228 27 L C 0.665 177.493 176.870 -0.070 0.000 1.133 27 L CA 0.511 55.327 54.840 -0.042 0.000 0.880 27 L CB -0.743 41.419 42.059 0.172 0.000 1.033 27 L HN 0.218 nan 8.230 nan 0.000 0.450 28 N N -0.364 118.294 118.700 -0.070 0.000 2.740 28 N HA -0.189 4.545 4.740 -0.009 0.000 0.248 28 N C -0.277 175.215 175.510 -0.029 0.000 1.062 28 N CA 0.249 53.264 53.050 -0.057 0.000 0.704 28 N CB -1.538 36.903 38.487 -0.078 0.000 0.968 28 N HN 0.234 nan 8.380 nan 0.000 0.547 29 C N 0.652 119.945 119.300 -0.011 0.000 2.605 29 C HA 0.311 4.765 4.460 -0.009 0.000 0.404 29 C C 1.758 176.741 174.990 -0.013 0.000 1.284 29 C CA 0.081 59.103 59.018 0.007 0.000 2.199 29 C CB 0.716 28.481 27.740 0.042 0.000 2.647 29 C HN 0.717 nan 8.230 nan 0.000 0.604 30 N N -0.267 118.429 118.700 -0.007 0.000 2.171 30 N HA 0.081 4.815 4.740 -0.009 0.000 0.212 30 N C -0.439 175.059 175.510 -0.020 0.000 1.184 30 N CA -0.020 53.019 53.050 -0.017 0.000 0.888 30 N CB 0.348 38.826 38.487 -0.016 0.000 1.038 30 N HN 0.554 nan 8.380 nan 0.000 0.517 31 T N 0.349 114.898 114.554 -0.008 0.000 3.011 31 T HA 0.435 4.779 4.350 -0.009 0.000 0.303 31 T C -1.306 173.396 174.700 0.004 0.000 0.997 31 T CA -0.523 61.566 62.100 -0.019 0.000 1.007 31 T CB 2.202 71.063 68.868 -0.011 0.000 1.017 31 T HN -0.148 nan 8.240 nan 0.000 0.443 32 V N 4.805 124.694 119.914 -0.042 0.000 2.448 32 V HA 0.565 4.680 4.120 -0.009 0.000 0.295 32 V C -0.369 175.633 176.094 -0.153 0.000 1.025 32 V CA -0.795 61.505 62.300 0.000 0.000 0.859 32 V CB 1.632 33.446 31.823 -0.017 0.000 0.988 32 V HN 0.797 nan 8.190 nan 0.000 0.431 33 I N 4.962 125.457 120.570 -0.124 0.000 2.355 33 I HA 0.369 4.533 4.170 -0.009 0.000 0.288 33 I C -0.448 175.551 176.117 -0.197 0.000 0.999 33 I CA -0.732 60.431 61.300 -0.229 0.000 1.163 33 I CB 1.945 39.879 38.000 -0.110 0.000 1.316 33 I HN 0.263 nan 8.210 nan 0.000 0.454 34 V N 6.351 126.097 119.914 -0.280 0.000 2.353 34 V HA 0.374 4.489 4.120 -0.009 0.000 0.264 34 V C 0.635 176.710 176.094 -0.032 0.000 1.049 34 V CA -0.384 61.837 62.300 -0.130 0.000 0.896 34 V CB 1.046 32.814 31.823 -0.090 0.000 1.025 34 V HN 0.810 nan 8.190 nan 0.000 0.475 35 A N 5.664 128.481 122.820 -0.004 0.000 2.341 35 A HA 0.657 4.972 4.320 -0.009 0.000 0.326 35 A C 0.100 177.718 177.584 0.058 0.000 1.402 35 A CA -0.324 51.743 52.037 0.049 0.000 0.957 35 A CB 0.008 19.019 19.000 0.019 0.000 1.151 35 A HN 0.782 nan 8.150 nan 0.000 0.533 36 N N 2.403 121.159 118.700 0.093 0.000 2.718 36 N HA 0.024 4.759 4.740 -0.009 0.000 0.260 36 N C -0.895 174.669 175.510 0.091 0.000 1.089 36 N CA -0.395 52.704 53.050 0.082 0.000 1.021 36 N CB 1.423 39.963 38.487 0.088 0.000 1.618 36 N HN 0.389 nan 8.380 nan 0.000 0.554 37 D N 2.382 122.823 120.400 0.068 0.000 2.092 37 D HA -0.107 4.527 4.640 -0.009 0.000 0.193 37 D C 1.799 178.134 176.300 0.058 0.000 0.994 37 D CA 1.730 55.767 54.000 0.062 0.000 0.828 37 D CB -0.179 40.647 40.800 0.043 0.000 0.963 37 D HN 0.673 nan 8.370 nan 0.000 0.450 38 A N 0.833 123.681 122.820 0.047 0.000 1.865 38 A HA -0.169 4.146 4.320 -0.009 0.000 0.217 38 A C 2.596 180.199 177.584 0.032 0.000 1.191 38 A CA 1.748 53.806 52.037 0.034 0.000 0.623 38 A CB -0.945 18.072 19.000 0.028 0.000 0.826 38 A HN 0.154 nan 8.150 nan 0.000 0.444 39 V N 1.167 121.109 119.914 0.046 0.000 2.407 39 V HA -0.244 3.870 4.120 -0.009 0.000 0.248 39 V C 2.933 179.046 176.094 0.031 0.000 1.055 39 V CA 2.308 64.624 62.300 0.026 0.000 1.049 39 V CB -1.021 30.846 31.823 0.074 0.000 0.662 39 V HN 0.843 nan 8.190 nan 0.000 0.455 40 S N -0.187 115.576 115.700 0.104 0.000 2.442 40 S HA -0.180 4.285 4.470 -0.009 0.000 0.236 40 S C 1.543 176.192 174.600 0.083 0.000 1.007 40 S CA 1.381 59.666 58.200 0.143 0.000 0.965 40 S CB -0.258 63.048 63.200 0.178 0.000 0.773 40 S HN 0.685 nan 8.310 nan 0.000 0.504 41 E N 0.613 120.839 120.200 0.043 0.000 2.498 41 E HA 0.207 4.552 4.350 -0.009 0.000 0.203 41 E C -0.597 175.999 176.600 -0.005 0.000 1.013 41 E CA 0.031 56.445 56.400 0.024 0.000 0.927 41 E CB 0.287 30.002 29.700 0.026 0.000 1.012 41 E HN 0.497 nan 8.360 nan 0.000 0.482 42 D N 0.619 120.999 120.400 -0.034 0.000 2.454 42 D HA 0.172 4.807 4.640 -0.009 0.000 0.247 42 D C 0.981 177.218 176.300 -0.105 0.000 1.129 42 D CA -0.032 53.935 54.000 -0.055 0.000 0.877 42 D CB 1.147 41.919 40.800 -0.046 0.000 1.082 42 D HN -0.097 nan 8.370 nan 0.000 0.537 43 K N 3.384 123.733 120.400 -0.085 0.000 2.103 43 K HA -0.118 4.197 4.320 -0.009 0.000 0.207 43 K C 1.925 178.451 176.600 -0.122 0.000 1.048 43 K CA 1.220 57.443 56.287 -0.108 0.000 0.930 43 K CB -0.755 31.710 32.500 -0.059 0.000 0.716 43 K HN 0.633 nan 8.250 nan 0.000 0.444 44 I N 0.780 121.299 120.570 -0.086 0.000 2.252 44 I HA -0.293 3.871 4.170 -0.009 0.000 0.245 44 I C 2.924 178.989 176.117 -0.086 0.000 1.102 44 I CA 1.291 62.549 61.300 -0.070 0.000 1.385 44 I CB -0.183 37.792 38.000 -0.043 0.000 1.064 44 I HN 0.460 nan 8.210 nan 0.000 0.414 45 Q N 0.344 120.085 119.800 -0.098 0.000 2.124 45 Q HA -0.258 4.076 4.340 -0.009 0.000 0.202 45 Q C 2.194 178.079 176.000 -0.192 0.000 0.977 45 Q CA 1.369 57.114 55.803 -0.096 0.000 0.850 45 Q CB -0.160 28.534 28.738 -0.074 0.000 0.901 45 Q HN 0.611 nan 8.270 nan 0.000 0.429 46 Q N -0.142 119.435 119.800 -0.370 0.000 2.119 46 Q HA -0.087 4.248 4.340 -0.009 0.000 0.201 46 Q C 2.232 177.992 176.000 -0.400 0.000 0.972 46 Q CA 1.234 56.568 55.803 -0.782 0.000 0.847 46 Q CB 0.043 28.137 28.738 -1.073 0.000 0.903 46 Q HN 0.197 nan 8.270 nan 0.000 0.433 47 S N 0.736 116.313 115.700 -0.205 0.000 2.382 47 S HA -0.051 4.414 4.470 -0.009 0.000 0.228 47 S C 1.149 175.738 174.600 -0.018 0.000 1.027 47 S CA 0.575 58.727 58.200 -0.081 0.000 0.991 47 S CB -0.141 63.027 63.200 -0.053 0.000 0.823 47 S HN 0.196 nan 8.310 nan 0.000 0.469 51 T N -0.264 114.329 114.554 0.066 0.000 3.118 51 T HA 0.085 4.430 4.350 -0.009 0.000 0.260 51 T C 1.873 176.596 174.700 0.038 0.000 1.139 51 T CA 1.340 63.468 62.100 0.047 0.000 1.085 51 T CB -0.086 68.811 68.868 0.049 0.000 0.934 51 T HN 0.226 nan 8.240 nan 0.000 0.518 52 V N 1.122 121.054 119.914 0.030 0.000 2.626 52 V HA 0.119 4.234 4.120 -0.009 0.000 0.252 52 V C 1.128 177.215 176.094 -0.012 0.000 1.067 52 V CA 0.725 63.031 62.300 0.010 0.000 1.081 52 V CB -0.534 31.258 31.823 -0.053 0.000 0.686 52 V HN 0.522 nan 8.190 nan 0.000 0.468 53 I N 0.544 121.104 120.570 -0.017 0.000 2.441 53 I HA 0.431 4.596 4.170 -0.009 0.000 0.295 53 I C -2.364 173.739 176.117 -0.022 0.000 0.994 53 I CA -2.966 58.312 61.300 -0.036 0.000 1.144 53 I CB 1.096 39.063 38.000 -0.054 0.000 1.314 53 I HN 0.074 nan 8.210 nan 0.000 0.445 54 P HA 0.022 nan 4.420 nan 0.000 0.266 54 P C 0.928 178.218 177.300 -0.017 0.000 1.193 54 P CA 0.092 63.180 63.100 -0.020 0.000 0.770 54 P CB 0.452 32.137 31.700 -0.025 0.000 0.836 55 S N 0.359 116.054 115.700 -0.009 0.000 2.442 55 S HA -0.158 4.306 4.470 -0.009 0.000 0.236 55 S C 1.615 176.208 174.600 -0.011 0.000 1.007 55 S CA 1.232 59.429 58.200 -0.006 0.000 0.965 55 S CB -1.168 62.032 63.200 -0.000 0.000 0.773 55 S HN 0.543 nan 8.310 nan 0.000 0.504 56 S N 0.946 116.637 115.700 -0.015 0.000 2.522 56 S HA 0.233 4.698 4.470 -0.009 0.000 0.227 56 S C 0.650 175.237 174.600 -0.022 0.000 0.986 56 S CA -0.200 57.990 58.200 -0.016 0.000 0.929 56 S CB -0.555 62.635 63.200 -0.016 0.000 0.769 56 S HN 0.431 nan 8.310 nan 0.000 0.529 57 I N 2.484 123.037 120.570 -0.029 0.000 2.353 57 I HA 0.472 4.636 4.170 -0.009 0.000 0.293 57 I C 0.619 176.707 176.117 -0.047 0.000 0.992 57 I CA -0.964 60.312 61.300 -0.040 0.000 1.268 57 I CB 0.642 38.611 38.000 -0.051 0.000 1.387 57 I HN 0.189 nan 8.210 nan 0.000 0.478 58 A N 7.837 130.627 122.820 -0.049 0.000 2.450 58 A HA 0.490 4.805 4.320 -0.009 0.000 0.255 58 A C -0.261 177.254 177.584 -0.116 0.000 1.096 58 A CA -0.026 51.972 52.037 -0.066 0.000 0.778 58 A CB 0.307 19.276 19.000 -0.051 0.000 1.031 58 A HN 0.745 nan 8.150 nan 0.000 0.494 59 I N 2.510 122.982 120.570 -0.163 0.000 2.582 59 I HA 0.594 4.758 4.170 -0.009 0.000 0.292 59 I C -0.910 174.945 176.117 -0.438 0.000 1.066 59 I CA -0.848 60.268 61.300 -0.307 0.000 1.053 59 I CB 1.413 39.227 38.000 -0.309 0.000 1.241 59 I HN 0.627 nan 8.210 nan 0.000 0.421 60 R N 6.273 126.363 120.500 -0.684 0.000 2.628 60 R HA 0.419 4.753 4.340 -0.009 0.000 0.288 60 R C -1.825 173.867 176.300 -1.014 0.000 0.980 60 R CA -0.595 54.979 56.100 -0.876 0.000 0.891 60 R CB 1.763 31.252 30.300 -1.353 0.000 1.188 60 R HN 0.463 nan 8.270 nan 0.000 0.450 61 F N 3.342 123.055 119.950 -0.394 0.000 2.293 61 F HA 0.413 4.935 4.527 -0.009 0.000 0.370 61 F C -0.240 175.550 175.800 -0.017 0.000 1.090 61 F CA -0.504 57.395 58.000 -0.168 0.000 1.133 61 F CB 0.484 39.447 39.000 -0.063 0.000 1.360 61 F HN 0.222 nan 8.300 nan 0.000 0.489 62 F N 0.551 120.553 119.950 0.086 0.000 2.492 62 F HA 0.497 5.021 4.527 -0.005 0.000 0.327 62 F C 0.672 176.501 175.800 0.048 0.000 1.079 62 F CA -1.947 56.086 58.000 0.054 0.000 0.967 62 F CB 1.630 40.635 39.000 0.009 0.000 1.169 62 F HN 0.309 nan 8.300 nan 0.000 0.472 63 S N 2.349 118.189 115.700 0.234 0.000 2.589 63 S HA 0.213 4.678 4.470 -0.009 0.000 0.265 63 S C 1.264 175.917 174.600 0.088 0.000 1.342 63 S CA -0.698 57.575 58.200 0.121 0.000 1.005 63 S CB 0.550 63.791 63.200 0.069 0.000 0.909 63 S HN 0.405 nan 8.310 nan 0.000 0.555 64 I N 0.831 121.434 120.570 0.055 0.000 2.208 64 I HA -0.142 4.023 4.170 -0.009 0.000 0.245 64 I C 2.765 178.888 176.117 0.009 0.000 1.097 64 I CA 1.660 62.979 61.300 0.031 0.000 1.363 64 I CB -1.766 36.245 38.000 0.019 0.000 1.051 64 I HN 0.783 nan 8.210 nan 0.000 0.413 65 Q N 1.437 121.238 119.800 0.001 0.000 2.124 65 Q HA -0.235 4.099 4.340 -0.009 0.000 0.202 65 Q C 2.124 178.094 176.000 -0.050 0.000 0.977 65 Q CA 1.879 57.672 55.803 -0.018 0.000 0.850 65 Q CB -0.222 28.507 28.738 -0.015 0.000 0.901 65 Q HN 0.262 nan 8.270 nan 0.000 0.429 66 K N -0.737 119.618 120.400 -0.076 0.000 2.057 66 K HA -0.071 4.243 4.320 -0.009 0.000 0.207 66 K C 1.779 178.239 176.600 -0.232 0.000 1.049 66 K CA 1.565 57.730 56.287 -0.203 0.000 0.931 66 K CB -0.598 31.718 32.500 -0.306 0.000 0.714 66 K HN 0.150 nan 8.250 nan 0.000 0.440 67 V N 1.073 120.926 119.914 -0.103 0.000 2.343 67 V HA -0.237 3.878 4.120 -0.009 0.000 0.247 67 V C 2.309 178.377 176.094 -0.043 0.000 1.051 67 V CA 2.006 64.285 62.300 -0.035 0.000 1.036 67 V CB -0.424 31.429 31.823 0.051 0.000 0.654 67 V HN 0.295 nan 8.190 nan 0.000 0.451 68 I N 0.215 120.768 120.570 -0.029 0.000 2.226 68 I HA -0.239 3.925 4.170 -0.009 0.000 0.245 68 I C 2.188 178.309 176.117 0.006 0.000 1.100 68 I CA 1.607 62.905 61.300 -0.003 0.000 1.374 68 I CB -0.434 37.564 38.000 -0.003 0.000 1.057 68 I HN 0.326 nan 8.210 nan 0.000 0.413 69 D N -0.065 120.313 120.400 -0.037 0.000 2.183 69 D HA -0.085 4.549 4.640 -0.009 0.000 0.203 69 D C 1.961 178.237 176.300 -0.040 0.000 0.969 69 D CA 1.007 54.983 54.000 -0.040 0.000 0.842 69 D CB 0.130 40.886 40.800 -0.074 0.000 0.957 69 D HN 0.202 nan 8.370 nan 0.000 0.484 70 I N -0.046 120.476 120.570 -0.080 0.000 4.181 70 I HA 0.147 4.312 4.170 -0.009 0.000 0.331 70 I C 1.751 177.848 176.117 -0.033 0.000 1.312 70 I CA -0.155 61.096 61.300 -0.081 0.000 1.146 70 I CB -0.002 37.879 38.000 -0.198 0.000 1.074 70 I HN -0.095 nan 8.210 nan 0.000 0.402 71 I N 1.099 121.649 120.570 -0.033 0.000 2.226 71 I HA -0.240 3.924 4.170 -0.009 0.000 0.245 71 I C 2.155 178.195 176.117 -0.128 0.000 1.100 71 I CA 2.221 63.468 61.300 -0.089 0.000 1.374 71 I CB -0.574 37.329 38.000 -0.161 0.000 1.057 71 I HN 0.461 nan 8.210 nan 0.000 0.413 72 H N 0.069 119.127 119.070 -0.019 0.000 2.563 72 H HA 0.067 4.620 4.556 -0.005 0.000 0.272 72 H C 1.242 176.562 175.328 -0.012 0.000 1.005 72 H CA 0.605 56.645 56.048 -0.015 0.000 1.171 72 H CB -0.137 29.615 29.762 -0.016 0.000 1.351 72 H HN 0.306 nan 8.280 nan 0.000 0.602 73 K N 0.411 120.847 120.400 0.060 0.000 2.410 73 K HA 0.288 4.602 4.320 -0.009 0.000 0.200 73 K C 0.517 177.128 176.600 0.018 0.000 1.023 73 K CA -0.125 56.181 56.287 0.033 0.000 1.149 73 K CB 0.804 33.316 32.500 0.020 0.000 0.859 73 K HN 0.149 nan 8.250 nan 0.000 0.514 74 A N 1.495 124.318 122.820 0.004 0.000 2.483 74 A HA 0.092 4.406 4.320 -0.009 0.000 0.238 74 A C 0.243 177.829 177.584 0.004 0.000 1.070 74 A CA 0.054 52.090 52.037 -0.001 0.000 0.770 74 A CB 0.490 19.474 19.000 -0.028 0.000 1.008 74 A HN 0.167 nan 8.150 nan 0.000 0.497 75 S N 1.750 117.453 115.700 0.006 0.000 2.578 75 S HA 0.531 4.996 4.470 -0.009 0.000 0.283 75 S C -1.694 172.907 174.600 0.001 0.000 1.195 75 S CA -1.474 56.730 58.200 0.005 0.000 1.050 75 S CB 0.866 64.071 63.200 0.008 0.000 1.012 75 S HN 0.436 nan 8.310 nan 0.000 0.511 76 P HA -0.023 nan 4.420 nan 0.000 0.220 76 P C 0.952 178.250 177.300 -0.003 0.000 1.144 76 P CA 1.111 64.210 63.100 -0.002 0.000 0.800 76 P CB -0.011 31.689 31.700 -0.001 0.000 0.772 77 A N -1.240 121.579 122.820 -0.001 0.000 2.168 77 A HA -0.113 4.202 4.320 -0.009 0.000 0.215 77 A C 1.130 178.712 177.584 -0.003 0.000 1.152 77 A CA 0.808 52.844 52.037 -0.002 0.000 0.716 77 A CB -0.705 18.295 19.000 -0.000 0.000 0.794 77 A HN 0.267 nan 8.150 nan 0.000 0.465 78 Q N 0.745 120.544 119.800 -0.001 0.000 2.257 78 Q HA 0.440 4.774 4.340 -0.009 0.000 0.255 78 Q C -0.769 175.231 176.000 -0.001 0.000 0.920 78 Q CA -0.366 55.437 55.803 -0.001 0.000 0.927 78 Q CB 1.477 30.217 28.738 0.002 0.000 1.229 78 Q HN 0.405 nan 8.270 nan 0.000 0.433 79 S N 2.865 118.566 115.700 0.002 0.000 2.498 79 S HA 0.563 5.027 4.470 -0.009 0.000 0.324 79 S C -0.279 174.337 174.600 0.027 0.000 1.071 79 S CA -0.729 57.477 58.200 0.009 0.000 1.113 79 S CB 0.396 63.599 63.200 0.005 0.000 0.976 79 S HN 0.469 nan 8.310 nan 0.000 0.462 80 I N 3.619 124.206 120.570 0.028 0.000 2.359 80 I HA 0.428 4.592 4.170 -0.009 0.000 0.294 80 I C -0.686 175.485 176.117 0.089 0.000 0.987 80 I CA -0.791 60.533 61.300 0.039 0.000 1.225 80 I CB 1.220 39.219 38.000 -0.002 0.000 1.366 80 I HN 0.679 nan 8.210 nan 0.000 0.466 81 F N 7.965 127.882 119.950 -0.054 0.000 2.411 81 F HA 0.616 5.138 4.527 -0.009 0.000 0.352 81 F C -0.641 175.111 175.800 -0.079 0.000 1.123 81 F CA -0.501 57.463 58.000 -0.059 0.000 1.044 81 F CB 0.716 39.696 39.000 -0.032 0.000 1.135 81 F HN 0.211 nan 8.300 nan 0.000 0.461 82 I N 7.402 127.653 120.570 -0.532 0.000 2.378 82 I HA 0.425 4.589 4.170 -0.009 0.000 0.291 82 I C -1.026 174.674 176.117 -0.695 0.000 0.992 82 I CA -1.102 59.930 61.300 -0.446 0.000 1.154 82 I CB 1.782 39.623 38.000 -0.265 0.000 1.315 82 I HN 0.390 nan 8.210 nan 0.000 0.448 83 V N 7.994 127.629 119.914 -0.464 0.000 2.540 83 V HA 0.676 4.791 4.120 -0.009 0.000 0.302 83 V C -0.479 175.527 176.094 -0.147 0.000 1.035 83 V CA -0.391 61.709 62.300 -0.333 0.000 0.873 83 V CB 2.106 33.821 31.823 -0.180 0.000 0.992 83 V HN 0.508 nan 8.190 nan 0.000 0.428 84 V N 3.694 123.541 119.914 -0.111 0.000 2.960 84 V HA 0.635 4.750 4.120 -0.009 0.000 0.315 84 V C 0.722 176.809 176.094 -0.011 0.000 1.087 84 V CA -0.585 61.688 62.300 -0.045 0.000 0.982 84 V CB 1.734 33.530 31.823 -0.045 0.000 1.039 84 V HN 0.841 nan 8.190 nan 0.000 0.437 85 K N 0.604 121.014 120.400 0.016 0.000 2.296 85 K HA 0.101 4.415 4.320 -0.009 0.000 0.200 85 K C -0.003 176.619 176.600 0.038 0.000 1.048 85 K CA 1.482 57.791 56.287 0.035 0.000 0.966 85 K CB 0.170 32.696 32.500 0.043 0.000 0.754 85 K HN 1.078 nan 8.250 nan 0.000 0.466 86 D N -3.058 117.360 120.400 0.030 0.000 2.639 86 D HA 0.048 4.683 4.640 -0.009 0.000 0.271 86 D C 0.365 176.685 176.300 0.034 0.000 1.254 86 D CA -0.712 53.311 54.000 0.037 0.000 0.810 86 D CB 0.362 41.185 40.800 0.039 0.000 1.351 86 D HN -0.182 nan 8.370 nan 0.000 0.427 87 L N -0.420 120.830 121.223 0.045 0.000 2.141 87 L HA -0.139 4.195 4.340 -0.009 0.000 0.209 87 L C 1.997 178.893 176.870 0.043 0.000 1.094 87 L CA 1.260 56.134 54.840 0.058 0.000 0.763 87 L CB -0.384 41.712 42.059 0.063 0.000 0.908 87 L HN 0.422 nan 8.230 nan 0.000 0.437 88 Q N -0.203 119.617 119.800 0.033 0.000 2.084 88 Q HA -0.199 4.135 4.340 -0.009 0.000 0.202 88 Q C 1.869 177.878 176.000 0.016 0.000 0.978 88 Q CA 1.549 57.367 55.803 0.026 0.000 0.844 88 Q CB -0.235 28.518 28.738 0.024 0.000 0.898 88 Q HN 0.356 nan 8.270 nan 0.000 0.426 89 D N -0.342 120.066 120.400 0.014 0.000 2.144 89 D HA -0.065 4.570 4.640 -0.009 0.000 0.200 89 D C 1.646 177.939 176.300 -0.011 0.000 0.978 89 D CA 1.236 55.239 54.000 0.005 0.000 0.833 89 D CB -0.229 40.576 40.800 0.009 0.000 0.961 89 D HN 0.273 nan 8.370 nan 0.000 0.470 90 A N 1.024 123.838 122.820 -0.010 0.000 1.902 90 A HA -0.230 4.084 4.320 -0.009 0.000 0.217 90 A C 2.081 179.640 177.584 -0.042 0.000 1.181 90 A CA 1.859 53.879 52.037 -0.030 0.000 0.623 90 A CB -0.515 18.479 19.000 -0.010 0.000 0.818 90 A HN 0.191 nan 8.150 nan 0.000 0.443 91 K N -0.262 120.127 120.400 -0.018 0.000 2.063 91 K HA -0.099 4.215 4.320 -0.009 0.000 0.208 91 K C 1.881 178.440 176.600 -0.067 0.000 1.048 91 K CA 1.449 57.710 56.287 -0.043 0.000 0.928 91 K CB -0.334 32.169 32.500 0.006 0.000 0.713 91 K HN 0.482 nan 8.250 nan 0.000 0.442 92 L N 0.904 122.106 121.223 -0.034 0.000 2.046 92 L HA -0.214 4.121 4.340 -0.009 0.000 0.208 92 L C 2.433 179.276 176.870 -0.044 0.000 1.077 92 L CA 1.080 55.903 54.840 -0.029 0.000 0.747 92 L CB -0.398 41.656 42.059 -0.010 0.000 0.896 92 L HN 0.257 nan 8.230 nan 0.000 0.432 93 L N -1.104 120.088 121.223 -0.052 0.000 2.017 93 L HA -0.200 4.135 4.340 -0.009 0.000 0.208 93 L C 2.522 179.344 176.870 -0.080 0.000 1.073 93 L CA 0.951 55.758 54.840 -0.056 0.000 0.745 93 L CB -0.529 41.493 42.059 -0.061 0.000 0.894 93 L HN 0.060 nan 8.230 nan 0.000 0.432 94 V N -0.208 119.626 119.914 -0.132 0.000 2.343 94 V HA -0.260 3.855 4.120 -0.009 0.000 0.247 94 V C 2.314 178.274 176.094 -0.223 0.000 1.051 94 V CA 1.734 63.912 62.300 -0.203 0.000 1.036 94 V CB -0.480 31.152 31.823 -0.318 0.000 0.654 94 V HN 0.450 nan 8.190 nan 0.000 0.451 95 E N 0.291 120.364 120.200 -0.212 0.000 2.204 95 E HA -0.131 4.214 4.350 -0.009 0.000 0.195 95 E C 2.157 178.742 176.600 -0.024 0.000 0.990 95 E CA 1.048 57.389 56.400 -0.098 0.000 0.821 95 E CB -0.338 29.338 29.700 -0.039 0.000 0.750 95 E HN 0.648 nan 8.360 nan 0.000 0.477 96 G N -0.314 108.469 108.800 -0.027 0.000 2.920 96 G HA2 0.098 4.053 3.960 -0.009 0.000 0.208 96 G HA3 0.098 4.053 3.960 -0.009 0.000 0.208 96 G C 1.029 175.943 174.900 0.024 0.000 1.159 96 G CA 0.294 45.394 45.100 -0.000 0.000 0.784 96 G HN 0.392 nan 8.290 nan 0.000 0.535 97 G N -1.152 107.663 108.800 0.024 0.000 2.157 97 G HA2 -0.246 3.708 3.960 -0.009 0.000 0.239 97 G HA3 -0.246 3.708 3.960 -0.009 0.000 0.239 97 G C 0.283 175.260 174.900 0.128 0.000 0.982 97 G CA 0.006 45.152 45.100 0.076 0.000 0.650 97 G HN 0.698 nan 8.290 nan 0.000 0.527 98 V N 2.551 122.488 119.914 0.038 0.000 2.485 98 V HA 0.297 4.411 4.120 -0.009 0.000 0.287 98 V C -0.877 175.190 176.094 -0.045 0.000 1.022 98 V CA -0.197 62.087 62.300 -0.027 0.000 1.067 98 V CB 1.037 32.824 31.823 -0.059 0.000 0.967 98 V HN 0.283 nan 8.190 nan 0.000 0.479 99 P HA 0.293 nan 4.420 nan 0.000 0.225 99 P C -0.309 176.951 177.300 -0.067 0.000 1.813 99 P CA -0.027 63.050 63.100 -0.039 0.000 1.013 99 P CB -0.043 31.641 31.700 -0.027 0.000 1.961 100 I N 2.087 122.609 120.570 -0.080 0.000 2.337 100 I HA 0.091 4.256 4.170 -0.009 0.000 0.291 100 I C 1.679 177.738 176.117 -0.097 0.000 1.046 100 I CA 0.107 61.344 61.300 -0.106 0.000 1.324 100 I CB 1.221 39.142 38.000 -0.132 0.000 1.409 100 I HN 0.113 nan 8.210 nan 0.000 0.494 101 T N 0.851 115.349 114.554 -0.094 0.000 3.001 101 T HA 0.219 4.564 4.350 -0.009 0.000 0.251 101 T C 0.312 174.936 174.700 -0.127 0.000 1.040 101 T CA -0.199 61.855 62.100 -0.077 0.000 0.985 101 T CB 0.211 69.054 68.868 -0.042 0.000 1.011 101 T HN 0.593 nan 8.240 nan 0.000 0.509 102 E N 0.183 120.278 120.200 -0.174 0.000 2.308 102 E HA 0.611 4.955 4.350 -0.009 0.000 0.275 102 E C -1.800 174.620 176.600 -0.301 0.000 0.890 102 E CA -0.925 55.333 56.400 -0.236 0.000 0.754 102 E CB 1.937 31.550 29.700 -0.145 0.000 1.207 102 E HN 0.326 nan 8.360 nan 0.000 0.426 103 I N 3.711 124.007 120.570 -0.456 0.000 2.465 103 I HA 0.281 4.445 4.170 -0.009 0.000 0.291 103 I C -0.401 175.576 176.117 -0.232 0.000 1.014 103 I CA -0.911 60.151 61.300 -0.397 0.000 1.093 103 I CB 1.795 39.475 38.000 -0.533 0.000 1.267 103 I HN 0.479 nan 8.210 nan 0.000 0.431 104 N N 7.834 126.428 118.700 -0.176 0.000 2.426 104 N HA 0.387 5.122 4.740 -0.009 0.000 0.275 104 N C -1.069 174.409 175.510 -0.054 0.000 1.019 104 N CA -0.392 52.582 53.050 -0.126 0.000 0.941 104 N CB 1.160 39.480 38.487 -0.278 0.000 1.123 104 N HN 0.518 nan 8.380 nan 0.000 0.486 105 I N 3.374 123.973 120.570 0.048 0.000 2.297 105 I HA 0.191 4.355 4.170 -0.009 0.000 0.291 105 I C 1.493 177.632 176.117 0.037 0.000 1.033 105 I CA -0.452 60.889 61.300 0.069 0.000 1.253 105 I CB 1.486 39.558 38.000 0.120 0.000 1.396 105 I HN 0.694 nan 8.210 nan 0.000 0.476 106 G N 5.617 114.427 108.800 0.018 0.000 2.437 106 G HA2 -0.037 3.918 3.960 -0.009 0.000 0.212 106 G HA3 -0.037 3.918 3.960 -0.009 0.000 0.212 106 G C 0.449 175.395 174.900 0.076 0.000 1.174 106 G CA 0.150 45.264 45.100 0.023 0.000 0.811 106 G HN 0.639 nan 8.290 nan 0.000 0.537 107 N N -0.736 118.029 118.700 0.108 0.000 2.554 107 N HA 0.310 5.045 4.740 -0.009 0.000 0.271 107 N C -2.097 173.498 175.510 0.142 0.000 1.081 107 N CA -0.467 52.689 53.050 0.176 0.000 0.994 107 N CB 1.695 40.314 38.487 0.220 0.000 1.641 107 N HN -0.033 nan 8.380 nan 0.000 0.511 108 I N 2.757 123.409 120.570 0.137 0.000 2.468 108 I HA 0.168 4.333 4.170 -0.009 0.000 0.285 108 I C -0.341 175.848 176.117 0.120 0.000 1.039 108 I CA -0.723 60.644 61.300 0.111 0.000 1.074 108 I CB 1.443 39.482 38.000 0.064 0.000 1.228 108 I HN 0.581 nan 8.210 nan 0.000 0.436 109 H N 5.689 124.786 119.070 0.046 0.000 2.848 109 H HA 0.118 4.669 4.556 -0.009 0.000 0.341 109 H C -0.045 175.289 175.328 0.010 0.000 1.060 109 H CA 0.144 56.211 56.048 0.032 0.000 1.444 109 H CB 0.777 30.560 29.762 0.034 0.000 1.446 109 H HN 0.369 nan 8.280 nan 0.000 0.583 110 K N 2.918 122.991 120.400 -0.544 0.000 2.379 110 K HA 0.147 4.462 4.320 -0.009 0.000 0.284 110 K C -0.633 175.763 176.600 -0.340 0.000 1.044 110 K CA 0.153 56.218 56.287 -0.371 0.000 0.974 110 K CB 0.056 32.358 32.500 -0.329 0.000 0.962 110 K HN 0.798 nan 8.250 nan 0.000 0.474 111 T N 0.077 114.557 114.554 -0.124 0.000 2.888 111 T HA 0.322 4.667 4.350 -0.009 0.000 0.288 111 T C 0.302 174.978 174.700 -0.040 0.000 1.063 111 T CA -0.811 61.266 62.100 -0.039 0.000 1.010 111 T CB 1.118 70.000 68.868 0.023 0.000 1.214 111 T HN 0.414 nan 8.240 nan 0.000 0.533 112 D N 0.154 120.543 120.400 -0.018 0.000 2.351 112 D HA 0.081 4.715 4.640 -0.009 0.000 0.216 112 D C 1.787 178.078 176.300 -0.015 0.000 0.968 112 D CA 1.602 55.591 54.000 -0.018 0.000 0.899 112 D CB -0.431 40.364 40.800 -0.009 0.000 0.907 112 D HN 0.884 nan 8.370 nan 0.000 0.514 113 D N 0.052 120.446 120.400 -0.010 0.000 2.339 113 D HA 0.057 4.692 4.640 -0.009 0.000 0.217 113 D C 0.651 176.944 176.300 -0.012 0.000 1.050 113 D CA 0.113 54.109 54.000 -0.007 0.000 0.856 113 D CB 0.020 40.821 40.800 0.001 0.000 0.922 113 D HN 0.084 nan 8.370 nan 0.000 0.518 114 K N -0.318 120.069 120.400 -0.023 0.000 2.318 114 K HA 0.640 4.955 4.320 -0.009 0.000 0.249 114 K C -1.095 175.480 176.600 -0.041 0.000 0.942 114 K CA -0.718 55.551 56.287 -0.030 0.000 0.808 114 K CB 3.295 35.774 32.500 -0.035 0.000 1.189 114 K HN 0.038 nan 8.250 nan 0.000 0.428 115 V N 1.885 121.775 119.914 -0.040 0.000 2.439 115 V HA 0.286 4.401 4.120 -0.009 0.000 0.282 115 V C 0.063 176.113 176.094 -0.073 0.000 1.039 115 V CA -0.876 61.397 62.300 -0.046 0.000 0.913 115 V CB 1.289 33.096 31.823 -0.025 0.000 0.983 115 V HN 0.909 nan 8.190 nan 0.000 0.460 116 A N 5.436 128.206 122.820 -0.083 0.000 2.492 116 A HA 0.446 4.761 4.320 -0.009 0.000 0.254 116 A C 0.778 178.280 177.584 -0.137 0.000 1.091 116 A CA -0.070 51.902 52.037 -0.107 0.000 0.768 116 A CB -0.041 18.897 19.000 -0.103 0.000 1.028 116 A HN 0.684 nan 8.150 nan 0.000 0.498 117 I N 1.567 122.024 120.570 -0.187 0.000 2.947 117 I HA 0.073 4.238 4.170 -0.009 0.000 0.263 117 I C 1.510 177.485 176.117 -0.238 0.000 1.130 117 I CA 1.847 62.950 61.300 -0.328 0.000 1.448 117 I CB -1.371 36.340 38.000 -0.482 0.000 1.222 117 I HN 0.759 nan 8.210 nan 0.000 0.453 118 T N -2.749 111.718 114.554 -0.146 0.000 2.742 118 T HA 0.271 4.615 4.350 -0.009 0.000 0.282 118 T C 0.629 175.277 174.700 -0.087 0.000 1.025 118 T CA -0.469 61.587 62.100 -0.073 0.000 1.020 118 T CB 2.294 71.168 68.868 0.010 0.000 1.317 118 T HN 0.103 nan 8.240 nan 0.000 0.538 119 Q N -0.869 118.871 119.800 -0.101 0.000 2.226 119 Q HA 0.005 4.339 4.340 -0.009 0.000 0.204 119 Q C 0.688 176.384 176.000 -0.507 0.000 0.975 119 Q CA 1.611 57.224 55.803 -0.317 0.000 0.866 119 Q CB -0.231 28.256 28.738 -0.417 0.000 0.915 119 Q HN 0.744 nan 8.270 nan 0.000 0.440 120 F N -0.643 119.304 119.950 -0.005 0.000 2.704 120 F HA 0.351 4.873 4.527 -0.009 0.000 0.304 120 F C 0.140 175.943 175.800 0.004 0.000 1.094 120 F CA -0.052 57.957 58.000 0.016 0.000 1.275 120 F CB 0.925 39.950 39.000 0.042 0.000 1.073 120 F HN -0.113 nan 8.300 nan 0.000 0.586 121 I N -0.435 120.191 120.570 0.093 0.000 2.466 121 I HA 0.321 4.485 4.170 -0.009 0.000 0.289 121 I C -0.466 175.624 176.117 -0.045 0.000 1.026 121 I CA -0.327 60.994 61.300 0.035 0.000 1.078 121 I CB 1.826 39.838 38.000 0.020 0.000 1.249 121 I HN -0.260 nan 8.210 nan 0.000 0.429 122 S N 6.437 122.111 115.700 -0.044 0.000 2.566 122 S HA 0.761 5.226 4.470 -0.009 0.000 0.298 122 S C -0.687 173.884 174.600 -0.047 0.000 1.083 122 S CA -0.657 57.501 58.200 -0.070 0.000 0.978 122 S CB 1.973 65.122 63.200 -0.085 0.000 1.073 122 S HN 0.345 nan 8.310 nan 0.000 0.491 123 L N 1.791 122.984 121.223 -0.050 0.000 2.409 123 L HA 0.688 5.023 4.340 -0.009 0.000 0.272 123 L C 0.531 177.389 176.870 -0.020 0.000 0.980 123 L CA -0.686 54.135 54.840 -0.030 0.000 0.826 123 L CB 1.936 43.976 42.059 -0.031 0.000 1.268 123 L HN 0.790 nan 8.230 nan 0.000 0.407 124 G N 0.504 109.297 108.800 -0.011 0.000 2.552 124 G HA2 0.298 4.253 3.960 -0.009 0.000 0.318 124 G HA3 0.298 4.253 3.960 -0.009 0.000 0.318 124 G C 0.426 175.324 174.900 -0.003 0.000 1.240 124 G CA -0.255 44.842 45.100 -0.006 0.000 1.002 124 G HN 0.596 nan 8.290 nan 0.000 0.493 125 E N -0.274 119.925 120.200 -0.001 0.000 2.118 125 E HA -0.191 4.154 4.350 -0.009 0.000 0.195 125 E C 2.784 179.384 176.600 0.000 0.000 0.992 125 E CA 1.972 58.371 56.400 -0.001 0.000 0.804 125 E CB -0.640 29.060 29.700 -0.000 0.000 0.741 125 E HN 0.627 nan 8.360 nan 0.000 0.458 126 T N -0.424 114.132 114.554 0.004 0.000 2.821 126 T HA -0.131 4.214 4.350 -0.009 0.000 0.267 126 T C 1.453 176.157 174.700 0.007 0.000 1.046 126 T CA 1.308 63.413 62.100 0.008 0.000 1.139 126 T CB -0.099 68.777 68.868 0.013 0.000 0.871 126 T HN -0.040 nan 8.240 nan 0.000 0.454 127 D N 1.596 121.997 120.400 0.002 0.000 2.123 127 D HA -0.016 4.618 4.640 -0.009 0.000 0.200 127 D C 2.217 178.503 176.300 -0.024 0.000 0.976 127 D CA 1.018 55.014 54.000 -0.006 0.000 0.831 127 D CB -0.141 40.654 40.800 -0.009 0.000 0.974 127 D HN 0.478 nan 8.370 nan 0.000 0.469 128 K N 0.767 121.153 120.400 -0.022 0.000 2.032 128 K HA -0.126 4.189 4.320 -0.009 0.000 0.209 128 K C 2.293 178.877 176.600 -0.027 0.000 1.048 128 K CA 1.244 57.513 56.287 -0.030 0.000 0.927 128 K CB -0.227 32.264 32.500 -0.016 0.000 0.712 128 K HN -0.066 nan 8.250 nan 0.000 0.441 129 S N 0.468 116.161 115.700 -0.010 0.000 2.356 129 S HA -0.166 4.299 4.470 -0.009 0.000 0.223 129 S C 2.078 176.688 174.600 0.016 0.000 1.032 129 S CA 1.314 59.515 58.200 0.001 0.000 1.005 129 S CB -0.237 62.967 63.200 0.007 0.000 0.867 129 S HN 0.376 nan 8.310 nan 0.000 0.449 130 A N 1.268 124.100 122.820 0.019 0.000 1.902 130 A HA 0.032 4.347 4.320 -0.009 0.000 0.217 130 A C 2.144 179.763 177.584 0.058 0.000 1.181 130 A CA 1.514 53.578 52.037 0.045 0.000 0.623 130 A CB -0.794 18.233 19.000 0.044 0.000 0.818 130 A HN 0.627 nan 8.150 nan 0.000 0.443 131 I N -1.035 119.521 120.570 -0.022 0.000 2.226 131 I HA -0.252 3.913 4.170 -0.009 0.000 0.245 131 I C 2.718 178.813 176.117 -0.037 0.000 1.100 131 I CA 1.657 62.870 61.300 -0.145 0.000 1.374 131 I CB -0.308 37.462 38.000 -0.383 0.000 1.057 131 I HN 0.362 nan 8.210 nan 0.000 0.413 132 R N 0.307 120.798 120.500 -0.016 0.000 2.081 132 R HA -0.238 4.097 4.340 -0.009 0.000 0.235 132 R C 2.590 178.948 176.300 0.097 0.000 1.131 132 R CA 2.098 58.212 56.100 0.024 0.000 0.960 132 R CB -0.609 29.685 30.300 -0.011 0.000 0.856 132 R HN 0.499 nan 8.270 nan 0.000 0.436 133 C N 0.630 119.991 119.300 0.101 0.000 2.413 133 C HA -0.070 4.385 4.460 -0.009 0.000 0.277 133 C C 2.617 177.744 174.990 0.229 0.000 1.228 133 C CA 0.869 59.974 59.018 0.145 0.000 1.731 133 C CB -1.083 26.743 27.740 0.145 0.000 2.042 133 C HN 0.578 nan 8.230 nan 0.000 0.468 134 L N 1.089 122.467 121.223 0.259 0.000 2.017 134 L HA -0.087 4.247 4.340 -0.009 0.000 0.208 134 L C 2.999 180.043 176.870 0.289 0.000 1.073 134 L CA 1.890 56.916 54.840 0.311 0.000 0.745 134 L CB -0.717 41.566 42.059 0.373 0.000 0.894 134 L HN 0.479 nan 8.230 nan 0.000 0.432 135 A N -1.036 121.984 122.820 0.333 0.000 1.872 135 A HA -0.241 4.073 4.320 -0.009 0.000 0.214 135 A C 2.109 179.752 177.584 0.098 0.000 1.187 135 A CA 1.752 53.961 52.037 0.286 0.000 0.614 135 A CB -0.690 18.485 19.000 0.291 0.000 0.826 135 A HN 0.499 nan 8.150 nan 0.000 0.442 136 H N -0.250 118.812 119.070 -0.014 0.000 2.294 136 H HA -0.013 4.538 4.556 -0.009 0.000 0.306 136 H C 1.380 176.526 175.328 -0.304 0.000 1.065 136 H CA 1.690 57.671 56.048 -0.112 0.000 1.343 136 H CB 0.037 29.762 29.762 -0.061 0.000 1.396 136 H HN 0.351 nan 8.280 nan 0.000 0.506 137 D N -0.713 119.538 120.400 -0.248 0.000 2.234 137 D HA -0.079 4.556 4.640 -0.009 0.000 0.205 137 D C 1.015 176.925 176.300 -0.650 0.000 0.962 137 D CA 0.952 54.686 54.000 -0.443 0.000 0.855 137 D CB 0.094 40.717 40.800 -0.295 0.000 0.951 137 D HN 0.615 nan 8.370 nan 0.000 0.500 138 H N -0.444 118.476 119.070 -0.250 0.000 2.755 138 H HA 0.090 4.640 4.556 -0.010 0.000 0.273 138 H C 0.067 175.365 175.328 -0.050 0.000 1.055 138 H CA 0.037 56.013 56.048 -0.120 0.000 1.191 138 H CB 0.494 30.242 29.762 -0.022 0.000 1.536 138 H HN 0.266 nan 8.280 nan 0.000 0.529 139 H N -0.812 118.294 119.070 0.061 0.000 2.861 139 H HA -0.126 4.424 4.556 -0.010 0.000 0.289 139 H C 0.146 175.495 175.328 0.035 0.000 1.176 139 H CA 0.534 56.601 56.048 0.032 0.000 1.146 139 H CB -2.203 27.556 29.762 -0.005 0.000 1.330 139 H HN 0.057 nan 8.280 nan 0.000 0.379 140 V N 1.465 121.442 119.914 0.105 0.000 2.614 140 V HA 0.128 4.243 4.120 -0.009 0.000 0.291 140 V C 1.177 177.235 176.094 -0.059 0.000 1.049 140 V CA -0.256 62.020 62.300 -0.040 0.000 1.038 140 V CB 1.826 33.551 31.823 -0.163 0.000 0.980 140 V HN 0.080 nan 8.190 nan 0.000 0.481 141 V N 5.634 125.471 119.914 -0.128 0.000 2.567 141 V HA 0.460 4.575 4.120 -0.009 0.000 0.289 141 V C -0.261 175.690 176.094 -0.239 0.000 1.049 141 V CA -0.256 62.016 62.300 -0.047 0.000 0.969 141 V CB 1.300 33.118 31.823 -0.009 0.000 0.995 141 V HN 0.625 nan 8.190 nan 0.000 0.471 142 F N 2.928 122.893 119.950 0.024 0.000 2.538 142 F HA 0.628 5.150 4.527 -0.008 0.000 0.325 142 F C 0.243 176.053 175.800 0.017 0.000 1.066 142 F CA -0.525 57.484 58.000 0.014 0.000 0.946 142 F CB 2.058 41.074 39.000 0.027 0.000 1.199 142 F HN 0.712 nan 8.300 nan 0.000 0.473 143 N N -2.392 116.417 118.700 0.180 0.000 2.610 143 N HA 0.449 5.184 4.740 -0.009 0.000 0.264 143 N C -0.800 174.779 175.510 0.116 0.000 1.348 143 N CA -0.673 52.452 53.050 0.126 0.000 0.819 143 N CB 1.817 40.342 38.487 0.064 0.000 1.521 143 N HN 0.454 nan 8.380 nan 0.000 0.497 144 T N -3.415 111.200 114.554 0.102 0.000 3.228 144 T HA 0.277 4.622 4.350 -0.009 0.000 0.278 144 T C 0.121 174.872 174.700 0.085 0.000 1.014 144 T CA -0.457 61.697 62.100 0.090 0.000 0.904 144 T CB -0.384 68.540 68.868 0.093 0.000 1.110 144 T HN 0.528 nan 8.240 nan 0.000 0.541 145 K N 1.761 122.215 120.400 0.091 0.000 2.451 145 K HA 0.245 4.559 4.320 -0.009 0.000 0.280 145 K C 1.118 177.832 176.600 0.190 0.000 1.020 145 K CA 0.380 56.760 56.287 0.155 0.000 1.008 145 K CB 0.448 33.097 32.500 0.249 0.000 0.917 145 K HN 0.119 nan 8.250 nan 0.000 0.478 146 T N 1.344 115.978 114.554 0.135 0.000 2.814 146 T HA -0.022 4.322 4.350 -0.009 0.000 0.254 146 T C 0.444 175.291 174.700 0.246 0.000 1.037 146 T CA 0.736 62.853 62.100 0.029 0.000 1.143 146 T CB 0.062 68.726 68.868 -0.340 0.000 0.866 146 T HN 0.626 nan 8.240 nan 0.000 0.431 147 T N 0.248 114.854 114.554 0.087 0.000 2.903 147 T HA 0.397 4.741 4.350 -0.009 0.000 0.299 147 T C -2.271 172.049 174.700 -0.634 0.000 1.093 147 T CA -1.877 60.060 62.100 -0.272 0.000 1.002 147 T CB 1.751 70.455 68.868 -0.273 0.000 1.127 147 T HN -0.215 nan 8.240 nan 0.000 0.488 148 P HA 0.026 nan 4.420 nan 0.000 0.218 148 P C 0.963 177.800 177.300 -0.773 0.000 1.148 148 P CA 0.863 63.121 63.100 -1.402 0.000 0.822 148 P CB 0.075 30.762 31.700 -1.688 0.000 0.784 149 A N -0.454 122.057 122.820 -0.515 0.000 2.168 149 A HA 0.206 4.521 4.320 -0.009 0.000 0.215 149 A C 1.454 178.926 177.584 -0.186 0.000 1.152 149 A CA 0.574 52.434 52.037 -0.293 0.000 0.716 149 A CB -1.338 17.533 19.000 -0.214 0.000 0.794 149 A HN 0.263 nan 8.150 nan 0.000 0.465 150 G N -0.790 107.906 108.800 -0.173 0.000 2.491 150 G HA2 0.368 4.322 3.960 -0.009 0.000 0.238 150 G HA3 0.368 4.322 3.960 -0.009 0.000 0.238 150 G C 0.138 175.013 174.900 -0.042 0.000 1.277 150 G CA 0.282 45.338 45.100 -0.073 0.000 0.851 150 G HN 0.805 nan 8.290 nan 0.000 0.573 151 N N 0.380 119.074 118.700 -0.009 0.000 2.430 151 N HA 0.320 5.055 4.740 -0.009 0.000 0.265 151 N C 1.377 176.905 175.510 0.029 0.000 1.100 151 N CA 0.177 53.231 53.050 0.007 0.000 0.961 151 N CB 0.922 39.417 38.487 0.012 0.000 1.075 151 N HN 0.474 nan 8.380 nan 0.000 0.478 152 S N 0.728 116.451 115.700 0.039 0.000 2.419 152 S HA -0.100 4.365 4.470 -0.009 0.000 0.235 152 S C 2.429 177.063 174.600 0.056 0.000 1.019 152 S CA 1.301 59.536 58.200 0.057 0.000 0.982 152 S CB -0.167 63.072 63.200 0.065 0.000 0.789 152 S HN 0.990 nan 8.310 nan 0.000 0.490 153 A N 0.757 123.605 122.820 0.046 0.000 2.125 153 A HA 0.000 4.315 4.320 -0.009 0.000 0.219 153 A C 2.058 179.671 177.584 0.049 0.000 1.156 153 A CA 1.312 53.376 52.037 0.045 0.000 0.671 153 A CB -0.352 18.670 19.000 0.036 0.000 0.794 153 A HN 0.419 nan 8.150 nan 0.000 0.459 154 S N 0.298 116.028 115.700 0.050 0.000 2.575 154 S HA 0.070 4.534 4.470 -0.009 0.000 0.215 154 S C -0.180 174.461 174.600 0.067 0.000 0.966 154 S CA -0.297 57.936 58.200 0.055 0.000 0.911 154 S CB -0.074 63.156 63.200 0.050 0.000 0.780 154 S HN 0.528 nan 8.310 nan 0.000 0.514 155 D N 2.028 122.472 120.400 0.073 0.000 2.264 155 D HA 0.339 4.974 4.640 -0.009 0.000 0.249 155 D C 0.294 176.650 176.300 0.095 0.000 1.070 155 D CA -0.247 53.804 54.000 0.085 0.000 0.912 155 D CB 1.585 42.438 40.800 0.089 0.000 1.193 155 D HN 0.123 nan 8.370 nan 0.000 0.427 156 V N -0.982 118.995 119.914 0.105 0.000 2.863 156 V HA 0.357 4.472 4.120 -0.009 0.000 0.307 156 V C 0.121 176.310 176.094 0.158 0.000 1.061 156 V CA -0.809 61.581 62.300 0.150 0.000 1.024 156 V CB 1.758 33.682 31.823 0.169 0.000 1.049 156 V HN 0.309 nan 8.190 nan 0.000 0.471 157 D N 2.019 122.525 120.400 0.176 0.000 2.365 157 D HA 0.184 4.818 4.640 -0.009 0.000 0.237 157 D C 0.641 177.059 176.300 0.198 0.000 1.190 157 D CA -0.256 53.832 54.000 0.146 0.000 0.867 157 D CB 1.083 41.937 40.800 0.090 0.000 1.050 157 D HN 0.604 nan 8.370 nan 0.000 0.491 158 I N 4.340 125.008 120.570 0.164 0.000 2.567 158 I HA -0.171 3.993 4.170 -0.009 0.000 0.257 158 I C 1.863 178.045 176.117 0.108 0.000 1.184 158 I CA 0.980 62.377 61.300 0.161 0.000 1.451 158 I CB 0.095 38.088 38.000 -0.011 0.000 1.089 158 I HN 0.545 nan 8.210 nan 0.000 0.441 159 L N -0.291 120.949 121.223 0.030 0.000 2.362 159 L HA -0.145 4.190 4.340 -0.009 0.000 0.219 159 L C 1.582 178.416 176.870 -0.060 0.000 1.134 159 L CA 0.613 55.441 54.840 -0.020 0.000 0.807 159 L CB -0.775 41.288 42.059 0.007 0.000 0.927 159 L HN 0.175 nan 8.230 nan 0.000 0.447 160 D N -0.530 119.798 120.400 -0.119 0.000 2.350 160 D HA -0.139 4.496 4.640 -0.009 0.000 0.216 160 D C 1.089 177.038 176.300 -0.585 0.000 0.968 160 D CA 1.265 55.042 54.000 -0.372 0.000 0.894 160 D CB 0.107 40.579 40.800 -0.546 0.000 0.909 160 D HN 0.404 nan 8.370 nan 0.000 0.520 161 Y N -0.069 120.208 120.300 -0.037 0.000 2.584 161 Y HA 0.267 4.812 4.550 -0.009 0.000 0.254 161 Y C 1.024 176.894 175.900 -0.051 0.000 1.177 161 Y CA -0.598 57.478 58.100 -0.039 0.000 1.216 161 Y CB 0.023 38.461 38.460 -0.037 0.000 1.172 161 Y HN -0.079 nan 8.280 nan 0.000 0.529 162 I N 0.000 120.583 120.570 0.022 0.000 2.984 162 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 162 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 162 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494