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 3jv8_1_Y DATA FIRST_RESID 2 DATA SEQUENCE VFEGHLVGTG LKVGVVVGRF NEFITSKLLG GALDGLKRHG VEENDIDVAW DATA SEQUENCE VPGAFEIPLI AKKMANSGKY DAVITLGTVI RGATTHYDYV CNEVAKGVAS DATA SEQUENCE LSLQTDIPVI FGVLTTETIE QAIERAGTKA GNKGYESAVA AIEMAHLSKH DATA SEQUENCE WA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.988 176.094 -0.177 0.000 1.182 2 V CA 0.000 62.310 62.300 0.016 0.000 1.235 2 V CB 0.000 31.891 31.823 0.113 0.000 1.184 3 F N 2.037 121.996 119.950 0.015 0.000 2.622 3 F HA 0.732 5.259 4.527 0.000 0.000 0.338 3 F C 0.618 176.412 175.800 -0.009 0.000 1.334 3 F CA -0.151 57.846 58.000 -0.004 0.000 1.179 3 F CB 0.688 39.605 39.000 -0.137 0.000 1.471 3 F HN 0.144 nan 8.300 nan 0.000 0.576 4 E N 0.332 120.611 120.200 0.132 0.000 2.314 4 E HA 0.739 5.089 4.350 0.000 0.000 0.262 4 E C 0.195 176.871 176.600 0.126 0.000 1.093 4 E CA -0.501 55.957 56.400 0.097 0.000 0.908 4 E CB 0.979 30.712 29.700 0.055 0.000 1.091 4 E HN 0.539 nan 8.360 nan 0.000 0.425 5 G N 0.942 109.800 108.800 0.096 0.000 2.370 5 G HA2 0.419 4.379 3.960 0.000 0.000 0.317 5 G HA3 0.419 4.379 3.960 0.000 0.000 0.317 5 G C -0.156 174.786 174.900 0.070 0.000 1.162 5 G CA -0.382 44.799 45.100 0.134 0.000 0.922 5 G HN 0.644 nan 8.290 nan 0.000 0.454 6 H N 1.779 120.814 119.070 -0.059 0.000 2.998 6 H HA -0.011 4.545 4.556 0.000 0.000 0.353 6 H C 0.136 175.278 175.328 -0.310 0.000 1.099 6 H CA 0.453 56.324 56.048 -0.295 0.000 1.393 6 H CB 1.592 30.932 29.762 -0.702 0.000 1.343 6 H HN 0.344 nan 8.280 nan 0.000 0.609 7 L N 4.636 125.650 121.223 -0.348 0.000 2.858 7 L HA 0.165 4.505 4.340 0.000 0.000 0.251 7 L C -0.389 176.474 176.870 -0.012 0.000 1.149 7 L CA 0.325 55.077 54.840 -0.146 0.000 0.955 7 L CB 0.606 42.599 42.059 -0.111 0.000 1.289 7 L HN 0.230 nan 8.230 nan 0.000 0.542 8 V N 0.467 120.412 119.914 0.050 0.000 2.383 8 V HA 0.577 4.697 4.120 0.000 0.000 0.275 8 V C 0.999 177.250 176.094 0.261 0.000 1.036 8 V CA 0.026 62.445 62.300 0.199 0.000 0.889 8 V CB 0.871 32.839 31.823 0.242 0.000 0.985 8 V HN 0.283 nan 8.190 nan 0.000 0.459 9 G N 2.054 110.998 108.800 0.240 0.000 4.757 9 G HA2 0.187 4.147 3.960 0.000 0.000 0.303 9 G HA3 0.187 4.147 3.960 0.000 0.000 0.303 9 G C 1.023 176.017 174.900 0.157 0.000 1.318 9 G CA 0.436 45.691 45.100 0.258 0.000 1.020 9 G HN 0.767 nan 8.290 nan 0.000 0.589 10 T N -2.529 112.105 114.554 0.134 0.000 2.759 10 T HA -0.065 4.285 4.350 0.000 0.000 0.269 10 T C 2.057 176.789 174.700 0.053 0.000 1.042 10 T CA 1.505 63.655 62.100 0.083 0.000 1.140 10 T CB -0.000 68.908 68.868 0.066 0.000 0.864 10 T HN 0.272 nan 8.240 nan 0.000 0.455 11 G N 0.641 109.466 108.800 0.041 0.000 3.523 11 G HA2 0.533 4.493 3.960 0.000 0.000 0.270 11 G HA3 0.533 4.493 3.960 0.000 0.000 0.270 11 G C 0.262 175.149 174.900 -0.023 0.000 1.134 11 G CA -0.543 44.554 45.100 -0.005 0.000 0.825 11 G HN 0.428 nan 8.290 nan 0.000 0.534 12 L N -0.627 120.604 121.223 0.014 0.000 2.488 12 L HA 0.550 4.890 4.340 0.000 0.000 0.249 12 L C 0.398 177.284 176.870 0.026 0.000 1.151 12 L CA -0.605 54.240 54.840 0.009 0.000 0.806 12 L CB 1.131 43.216 42.059 0.044 0.000 1.261 12 L HN -0.058 nan 8.230 nan 0.000 0.484 13 K N 0.645 121.074 120.400 0.048 0.000 2.896 13 K HA 0.353 4.673 4.320 0.000 0.000 0.228 13 K C -1.593 175.109 176.600 0.170 0.000 1.151 13 K CA -0.228 56.103 56.287 0.073 0.000 1.035 13 K CB 1.164 33.676 32.500 0.020 0.000 1.263 13 K HN 0.279 nan 8.250 nan 0.000 0.574 14 V N 0.614 120.629 119.914 0.168 0.000 2.837 14 V HA 0.789 4.909 4.120 0.000 0.000 0.310 14 V C 0.632 176.838 176.094 0.187 0.000 1.059 14 V CA -0.767 61.628 62.300 0.159 0.000 1.004 14 V CB 1.759 33.613 31.823 0.052 0.000 1.045 14 V HN 0.696 nan 8.190 nan 0.000 0.465 15 G N 0.777 109.510 108.800 -0.111 0.000 2.719 15 G HA2 0.648 4.608 3.960 0.000 0.000 0.298 15 G HA3 0.648 4.608 3.960 0.000 0.000 0.298 15 G C -1.158 173.520 174.900 -0.370 0.000 1.433 15 G CA -0.351 44.476 45.100 -0.456 0.000 1.034 15 G HN 1.050 nan 8.290 nan 0.000 0.517 16 V N -0.095 119.658 119.914 -0.268 0.000 2.815 16 V HA 0.893 5.013 4.120 0.000 0.000 0.314 16 V C -0.177 175.763 176.094 -0.257 0.000 1.064 16 V CA -1.104 61.055 62.300 -0.235 0.000 0.952 16 V CB 1.725 33.430 31.823 -0.198 0.000 1.020 16 V HN 1.268 nan 8.190 nan 0.000 0.439 17 V N 2.362 122.133 119.914 -0.238 0.000 2.380 17 V HA 0.826 4.946 4.120 0.000 0.000 0.286 17 V C -0.047 175.888 176.094 -0.265 0.000 1.015 17 V CA -0.308 61.853 62.300 -0.233 0.000 0.834 17 V CB 0.683 32.417 31.823 -0.148 0.000 1.009 17 V HN 1.490 nan 8.190 nan 0.000 0.428 18 V N 1.745 121.402 119.914 -0.428 0.000 2.630 18 V HA 1.012 5.132 4.120 0.000 0.000 0.305 18 V C 0.657 176.602 176.094 -0.249 0.000 1.046 18 V CA -0.050 61.980 62.300 -0.451 0.000 0.934 18 V CB 1.441 32.767 31.823 -0.828 0.000 1.003 18 V HN 1.117 nan 8.190 nan 0.000 0.451 19 G N 2.160 110.931 108.800 -0.049 0.000 2.325 19 G HA2 0.401 4.361 3.960 0.000 0.000 0.298 19 G HA3 0.401 4.361 3.960 0.000 0.000 0.298 19 G C 0.349 175.444 174.900 0.325 0.000 1.134 19 G CA -0.540 44.650 45.100 0.150 0.000 0.876 19 G HN 1.043 nan 8.290 nan 0.000 0.452 20 R N 2.136 122.905 120.500 0.449 0.000 2.092 20 R HA -0.035 4.305 4.340 0.000 0.000 0.231 20 R C 0.585 177.097 176.300 0.354 0.000 1.119 20 R CA 0.082 56.461 56.100 0.465 0.000 0.970 20 R CB -0.198 30.298 30.300 0.327 0.000 0.864 20 R HN 0.409 nan 8.270 nan 0.000 0.440 21 F N 2.823 122.877 119.950 0.174 0.000 2.608 21 F HA -0.012 4.515 4.527 0.000 0.000 0.380 21 F C 0.194 176.081 175.800 0.145 0.000 1.083 21 F CA 0.423 58.506 58.000 0.138 0.000 1.266 21 F CB 0.240 39.315 39.000 0.125 0.000 1.076 21 F HN 0.274 nan 8.300 nan 0.000 0.574 22 N N 2.804 121.242 118.700 -0.437 0.000 2.780 22 N HA -0.257 4.483 4.740 0.000 0.000 0.248 22 N C 1.374 176.896 175.510 0.020 0.000 1.102 22 N CA 1.167 54.060 53.050 -0.261 0.000 0.697 22 N CB -1.397 36.947 38.487 -0.238 0.000 1.028 22 N HN 0.895 nan 8.380 nan 0.000 0.554 23 E N -0.360 119.892 120.200 0.086 0.000 2.147 23 E HA -0.233 4.117 4.350 0.000 0.000 0.199 23 E C 1.570 178.254 176.600 0.140 0.000 1.005 23 E CA 1.200 57.692 56.400 0.154 0.000 0.810 23 E CB -0.226 29.541 29.700 0.110 0.000 0.736 23 E HN 0.521 nan 8.360 nan 0.000 0.460 24 F N 0.536 120.483 119.950 -0.005 0.000 2.236 24 F HA -0.240 4.287 4.527 0.000 0.000 0.302 24 F C 1.822 177.625 175.800 0.005 0.000 1.073 24 F CA 1.125 59.121 58.000 -0.006 0.000 1.336 24 F CB 0.181 39.163 39.000 -0.030 0.000 1.040 24 F HN 0.120 nan 8.300 nan 0.000 0.507 25 I N -0.907 119.763 120.570 0.168 0.000 2.947 25 I HA -0.091 4.079 4.170 0.000 0.000 0.263 25 I C 2.574 178.723 176.117 0.052 0.000 1.130 25 I CA 1.484 62.842 61.300 0.098 0.000 1.448 25 I CB -1.698 36.362 38.000 0.101 0.000 1.222 25 I HN 0.126 nan 8.210 nan 0.000 0.453 26 T N -1.162 113.438 114.554 0.077 0.000 2.929 26 T HA -0.094 4.256 4.350 0.000 0.000 0.271 26 T C 2.005 176.761 174.700 0.093 0.000 1.085 26 T CA 1.609 63.752 62.100 0.070 0.000 1.125 26 T CB -0.411 68.522 68.868 0.108 0.000 0.874 26 T HN 0.111 nan 8.240 nan 0.000 0.494 27 S N 1.800 117.574 115.700 0.123 0.000 2.349 27 S HA -0.060 4.410 4.470 0.000 0.000 0.216 27 S C 2.105 176.734 174.600 0.048 0.000 1.033 27 S CA 0.969 59.245 58.200 0.127 0.000 1.021 27 S CB -0.251 62.977 63.200 0.046 0.000 0.968 27 S HN 0.415 nan 8.310 nan 0.000 0.426 28 K N 0.928 121.320 120.400 -0.013 0.000 2.281 28 K HA 0.043 4.363 4.320 0.000 0.000 0.203 28 K C 1.862 178.462 176.600 0.001 0.000 1.046 28 K CA 0.480 56.755 56.287 -0.021 0.000 0.938 28 K CB -0.598 31.869 32.500 -0.054 0.000 0.737 28 K HN 0.223 nan 8.250 nan 0.000 0.458 29 L N 0.566 121.792 121.223 0.005 0.000 2.131 29 L HA -0.065 4.275 4.340 0.000 0.000 0.206 29 L C 2.045 178.908 176.870 -0.012 0.000 1.087 29 L CA 0.967 55.805 54.840 -0.003 0.000 0.767 29 L CB -0.400 41.650 42.059 -0.016 0.000 0.917 29 L HN 0.047 nan 8.230 nan 0.000 0.441 30 L N -0.859 120.355 121.223 -0.014 0.000 2.068 30 L HA 0.140 4.480 4.340 0.000 0.000 0.204 30 L C 2.312 179.187 176.870 0.009 0.000 1.076 30 L CA 1.914 56.733 54.840 -0.035 0.000 0.753 30 L CB -1.364 40.660 42.059 -0.058 0.000 0.910 30 L HN 0.204 nan 8.230 nan 0.000 0.439 31 G N -0.827 107.993 108.800 0.033 0.000 2.450 31 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 31 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 31 G C 1.467 176.400 174.900 0.054 0.000 1.130 31 G CA 0.632 45.758 45.100 0.042 0.000 0.760 31 G HN 0.603 nan 8.290 nan 0.000 0.557 32 G N 0.705 109.541 108.800 0.059 0.000 2.421 32 G HA2 0.152 4.112 3.960 0.000 0.000 0.217 32 G HA3 0.152 4.112 3.960 0.000 0.000 0.217 32 G C 1.957 176.957 174.900 0.167 0.000 1.143 32 G CA 1.332 46.499 45.100 0.113 0.000 0.784 32 G HN 0.597 nan 8.290 nan 0.000 0.541 33 A N 0.554 123.422 122.820 0.079 0.000 1.897 33 A HA 0.210 4.530 4.320 0.000 0.000 0.215 33 A C 2.399 180.007 177.584 0.039 0.000 1.181 33 A CA 0.936 52.992 52.037 0.033 0.000 0.620 33 A CB -0.328 18.655 19.000 -0.029 0.000 0.821 33 A HN 0.324 nan 8.150 nan 0.000 0.443 34 L N -0.370 120.878 121.223 0.042 0.000 1.994 34 L HA -0.195 4.145 4.340 0.000 0.000 0.208 34 L C 2.517 179.437 176.870 0.084 0.000 1.071 34 L CA 1.758 56.628 54.840 0.050 0.000 0.745 34 L CB -0.721 41.365 42.059 0.045 0.000 0.892 34 L HN 0.467 nan 8.230 nan 0.000 0.431 35 D N 0.312 120.774 120.400 0.104 0.000 2.158 35 D HA -0.184 4.456 4.640 0.000 0.000 0.197 35 D C 1.945 178.369 176.300 0.207 0.000 0.995 35 D CA 1.680 55.758 54.000 0.130 0.000 0.846 35 D CB 0.098 40.968 40.800 0.116 0.000 0.941 35 D HN 0.343 nan 8.370 nan 0.000 0.456 36 G N 1.025 109.990 108.800 0.274 0.000 2.434 36 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 36 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 36 G C 2.054 177.097 174.900 0.238 0.000 1.202 36 G CA 0.574 45.857 45.100 0.304 0.000 0.788 36 G HN 0.320 nan 8.290 nan 0.000 0.539 37 L N 0.224 121.505 121.223 0.098 0.000 2.012 37 L HA -0.116 4.224 4.340 0.000 0.000 0.210 37 L C 2.857 179.802 176.870 0.126 0.000 1.073 37 L CA 1.741 56.631 54.840 0.084 0.000 0.748 37 L CB -0.348 41.734 42.059 0.039 0.000 0.891 37 L HN 0.225 nan 8.230 nan 0.000 0.431 38 K N 0.218 120.683 120.400 0.108 0.000 2.026 38 K HA -0.158 4.162 4.320 0.000 0.000 0.208 38 K C 2.070 178.722 176.600 0.087 0.000 1.048 38 K CA 1.391 57.731 56.287 0.088 0.000 0.929 38 K CB 0.034 32.578 32.500 0.073 0.000 0.713 38 K HN 0.196 nan 8.250 nan 0.000 0.439 39 R N -0.817 119.740 120.500 0.096 0.000 2.313 39 R HA -0.013 4.327 4.340 0.000 0.000 0.199 39 R C 0.760 177.040 176.300 -0.034 0.000 0.958 39 R CA 0.430 56.551 56.100 0.034 0.000 1.047 39 R CB 0.034 30.349 30.300 0.024 0.000 0.955 39 R HN 0.339 nan 8.270 nan 0.000 0.481 40 H N -1.478 117.624 119.070 0.052 0.000 2.586 40 H HA 0.168 4.724 4.556 0.000 0.000 0.273 40 H C 1.222 176.579 175.328 0.048 0.000 0.997 40 H CA 0.696 56.769 56.048 0.041 0.000 1.177 40 H CB 1.223 30.995 29.762 0.017 0.000 1.471 40 H HN 0.405 nan 8.280 nan 0.000 0.538 41 G N -0.258 108.619 108.800 0.129 0.000 2.612 41 G HA2 -0.272 3.688 3.960 0.000 0.000 0.200 41 G HA3 -0.272 3.688 3.960 0.000 0.000 0.200 41 G C 0.047 175.000 174.900 0.087 0.000 1.053 41 G CA -0.104 45.055 45.100 0.099 0.000 0.707 41 G HN 0.149 nan 8.290 nan 0.000 0.497 42 V N 2.423 122.397 119.914 0.100 0.000 2.726 42 V HA 0.272 4.392 4.120 0.000 0.000 0.304 42 V C 1.032 177.163 176.094 0.062 0.000 1.115 42 V CA 0.891 63.237 62.300 0.077 0.000 1.264 42 V CB 1.052 32.920 31.823 0.076 0.000 0.867 42 V HN 0.554 nan 8.190 nan 0.000 0.498 43 E N 3.631 123.860 120.200 0.049 0.000 2.384 43 E HA 0.027 4.377 4.350 0.000 0.000 0.266 43 E C 1.141 177.768 176.600 0.044 0.000 1.012 43 E CA 0.103 56.528 56.400 0.040 0.000 0.901 43 E CB 0.858 30.576 29.700 0.030 0.000 0.967 43 E HN 0.818 nan 8.360 nan 0.000 0.435 44 E N 2.729 122.954 120.200 0.042 0.000 2.463 44 E HA -0.223 4.127 4.350 0.000 0.000 0.201 44 E C 0.533 177.160 176.600 0.045 0.000 1.045 44 E CA 1.614 58.041 56.400 0.044 0.000 0.872 44 E CB -0.183 29.541 29.700 0.039 0.000 0.797 44 E HN 0.505 nan 8.360 nan 0.000 0.538 45 N N -0.501 118.224 118.700 0.042 0.000 2.181 45 N HA -0.018 4.722 4.740 0.000 0.000 0.207 45 N C 0.141 175.679 175.510 0.046 0.000 1.182 45 N CA 0.149 53.224 53.050 0.043 0.000 0.893 45 N CB -0.090 38.417 38.487 0.033 0.000 1.032 45 N HN -0.038 nan 8.380 nan 0.000 0.513 46 D N 0.807 121.234 120.400 0.046 0.000 2.332 46 D HA 0.151 4.791 4.640 0.000 0.000 0.244 46 D C -0.371 175.985 176.300 0.092 0.000 1.136 46 D CA 0.221 54.251 54.000 0.050 0.000 0.884 46 D CB 0.537 41.361 40.800 0.039 0.000 0.906 46 D HN 0.406 nan 8.370 nan 0.000 0.520 47 I N 0.667 121.293 120.570 0.094 0.000 2.418 47 I HA 0.144 4.314 4.170 0.000 0.000 0.287 47 I C -1.038 175.146 176.117 0.112 0.000 1.008 47 I CA -0.608 60.755 61.300 0.104 0.000 1.104 47 I CB 1.669 39.708 38.000 0.065 0.000 1.264 47 I HN -0.341 nan 8.210 nan 0.000 0.438 48 D N 6.103 126.586 120.400 0.137 0.000 2.342 48 D HA 0.547 5.187 4.640 0.000 0.000 0.243 48 D C -1.041 175.254 176.300 -0.008 0.000 1.019 48 D CA -0.139 53.927 54.000 0.111 0.000 0.864 48 D CB 2.946 43.894 40.800 0.247 0.000 1.315 48 D HN 0.099 nan 8.370 nan 0.000 0.468 49 V N 0.760 120.670 119.914 -0.007 0.000 2.588 49 V HA 0.703 4.823 4.120 0.000 0.000 0.304 49 V C -0.409 175.636 176.094 -0.082 0.000 1.042 49 V CA -0.866 61.369 62.300 -0.108 0.000 0.877 49 V CB 1.713 33.467 31.823 -0.116 0.000 0.996 49 V HN 0.690 nan 8.190 nan 0.000 0.425 50 A N 4.188 126.905 122.820 -0.171 0.000 2.291 50 A HA 0.706 5.026 4.320 0.000 0.000 0.311 50 A C -1.281 176.229 177.584 -0.124 0.000 1.224 50 A CA -0.447 51.550 52.037 -0.067 0.000 0.821 50 A CB 0.398 19.369 19.000 -0.048 0.000 1.172 50 A HN 0.818 nan 8.150 nan 0.000 0.494 51 W N 3.071 124.382 121.300 0.018 0.000 2.358 51 W HA 0.451 5.111 4.660 0.000 0.000 0.307 51 W C 0.462 177.002 176.519 0.036 0.000 1.203 51 W CA -0.157 57.205 57.345 0.028 0.000 1.279 51 W CB 1.388 30.867 29.460 0.032 0.000 1.264 51 W HN 0.660 nan 8.180 nan 0.000 0.474 52 V N 3.107 123.153 119.914 0.221 0.000 2.834 52 V HA 0.535 4.655 4.120 0.000 0.000 0.313 52 V C -1.356 174.863 176.094 0.207 0.000 1.060 52 V CA -2.324 60.078 62.300 0.170 0.000 0.989 52 V CB 1.577 33.462 31.823 0.103 0.000 1.041 52 V HN 0.376 nan 8.190 nan 0.000 0.459 53 P HA 0.064 nan 4.420 nan 0.000 0.215 53 P C 0.667 178.079 177.300 0.186 0.000 1.157 53 P CA 2.259 65.449 63.100 0.150 0.000 0.874 53 P CB 0.055 31.812 31.700 0.095 0.000 0.790 54 G N -2.978 105.930 108.800 0.180 0.000 2.548 54 G HA2 0.439 4.399 3.960 0.000 0.000 0.301 54 G HA3 0.439 4.399 3.960 0.000 0.000 0.301 54 G C 0.596 175.611 174.900 0.192 0.000 1.349 54 G CA 0.013 45.247 45.100 0.223 0.000 0.792 54 G HN 0.083 nan 8.290 nan 0.000 0.481 55 A N -0.628 122.313 122.820 0.203 0.000 1.917 55 A HA 0.019 4.339 4.320 0.000 0.000 0.219 55 A C 2.105 179.779 177.584 0.150 0.000 1.182 55 A CA 2.423 54.548 52.037 0.147 0.000 0.633 55 A CB -0.690 18.392 19.000 0.137 0.000 0.819 55 A HN 1.014 nan 8.150 nan 0.000 0.448 56 F N 1.162 121.141 119.950 0.049 0.000 2.192 56 F HA -0.193 4.334 4.527 0.000 0.000 0.301 56 F C 2.095 177.911 175.800 0.027 0.000 1.079 56 F CA 2.011 60.026 58.000 0.026 0.000 1.303 56 F CB 0.114 39.123 39.000 0.015 0.000 1.024 56 F HN 0.313 nan 8.300 nan 0.000 0.494 57 E N 0.027 120.367 120.200 0.233 0.000 2.427 57 E HA -0.070 4.280 4.350 0.000 0.000 0.196 57 E C 2.353 178.992 176.600 0.065 0.000 1.028 57 E CA 0.634 57.127 56.400 0.155 0.000 0.864 57 E CB -0.434 29.353 29.700 0.145 0.000 0.813 57 E HN 0.509 nan 8.360 nan 0.000 0.514 58 I N 2.198 122.791 120.570 0.038 0.000 2.614 58 I HA -0.149 4.021 4.170 0.000 0.000 0.258 58 I C -0.533 175.572 176.117 -0.020 0.000 1.189 58 I CA 0.734 62.036 61.300 0.004 0.000 1.462 58 I CB -1.229 36.774 38.000 0.005 0.000 1.092 58 I HN 0.054 nan 8.210 nan 0.000 0.442 59 P HA -0.143 nan 4.420 nan 0.000 0.218 59 P C 1.902 179.180 177.300 -0.038 0.000 1.152 59 P CA 1.023 64.088 63.100 -0.057 0.000 0.826 59 P CB 0.065 31.695 31.700 -0.117 0.000 0.790 60 L N 0.102 121.312 121.223 -0.021 0.000 2.005 60 L HA -0.045 4.295 4.340 0.000 0.000 0.207 60 L C 2.370 179.241 176.870 0.002 0.000 1.072 60 L CA 1.777 56.616 54.840 -0.002 0.000 0.744 60 L CB -1.337 40.736 42.059 0.023 0.000 0.895 60 L HN -0.194 nan 8.230 nan 0.000 0.433 61 I N -0.559 120.012 120.570 0.003 0.000 2.761 61 I HA -0.115 4.055 4.170 0.000 0.000 0.261 61 I C 2.420 178.521 176.117 -0.026 0.000 1.198 61 I CA 0.736 62.035 61.300 -0.001 0.000 1.482 61 I CB -0.538 37.466 38.000 0.006 0.000 1.100 61 I HN 0.324 nan 8.210 nan 0.000 0.445 62 A N 1.278 124.076 122.820 -0.037 0.000 1.930 62 A HA -0.225 4.095 4.320 0.000 0.000 0.217 62 A C 2.391 179.952 177.584 -0.037 0.000 1.175 62 A CA 1.621 53.625 52.037 -0.055 0.000 0.627 62 A CB -0.388 18.584 19.000 -0.048 0.000 0.815 62 A HN 0.370 nan 8.150 nan 0.000 0.443 63 K N -0.549 119.839 120.400 -0.021 0.000 2.148 63 K HA -0.112 4.208 4.320 0.000 0.000 0.204 63 K C 1.379 177.982 176.600 0.005 0.000 1.050 63 K CA 1.196 57.477 56.287 -0.009 0.000 0.942 63 K CB -0.010 32.483 32.500 -0.010 0.000 0.724 63 K HN 0.108 nan 8.250 nan 0.000 0.446 64 K N 0.199 120.604 120.400 0.008 0.000 2.432 64 K HA 0.023 4.343 4.320 0.000 0.000 0.196 64 K C 1.645 178.274 176.600 0.048 0.000 1.038 64 K CA 0.854 57.156 56.287 0.026 0.000 0.986 64 K CB 0.144 32.660 32.500 0.027 0.000 0.782 64 K HN 0.353 nan 8.250 nan 0.000 0.485 65 M N -1.119 118.496 119.600 0.025 0.000 2.514 65 M HA 0.106 4.586 4.480 0.000 0.000 0.258 65 M C 1.853 178.220 176.300 0.111 0.000 1.159 65 M CA 0.247 55.577 55.300 0.050 0.000 1.116 65 M CB 0.291 32.790 32.600 -0.169 0.000 1.333 65 M HN 0.001 nan 8.290 nan 0.000 0.487 66 A N 0.838 123.688 122.820 0.050 0.000 1.935 66 A HA -0.014 4.306 4.320 0.000 0.000 0.214 66 A C 1.574 179.200 177.584 0.070 0.000 1.178 66 A CA 1.178 53.253 52.037 0.063 0.000 0.640 66 A CB -0.703 18.308 19.000 0.019 0.000 0.825 66 A HN 0.520 nan 8.150 nan 0.000 0.447 67 N N 0.435 119.167 118.700 0.052 0.000 2.494 67 N HA -0.086 4.654 4.740 0.000 0.000 0.182 67 N C 1.537 177.078 175.510 0.051 0.000 1.076 67 N CA 0.798 53.872 53.050 0.040 0.000 0.908 67 N CB 0.005 38.508 38.487 0.026 0.000 0.967 67 N HN 0.605 nan 8.380 nan 0.000 0.449 68 S N 0.087 115.838 115.700 0.085 0.000 2.522 68 S HA 0.044 4.514 4.470 0.000 0.000 0.227 68 S C 1.556 176.184 174.600 0.046 0.000 0.986 68 S CA 0.402 58.651 58.200 0.081 0.000 0.929 68 S CB -0.238 63.050 63.200 0.146 0.000 0.769 68 S HN 0.326 nan 8.310 nan 0.000 0.529 69 G N 1.991 110.827 108.800 0.060 0.000 2.356 69 G HA2 -0.327 3.633 3.960 0.000 0.000 0.296 69 G HA3 -0.327 3.633 3.960 0.000 0.000 0.296 69 G C 0.374 175.251 174.900 -0.038 0.000 1.022 69 G CA 0.791 45.904 45.100 0.021 0.000 0.961 69 G HN 0.654 nan 8.290 nan 0.000 0.510 70 K N -1.416 118.919 120.400 -0.109 0.000 2.425 70 K HA 0.287 4.607 4.320 0.000 0.000 0.201 70 K C 0.143 176.442 176.600 -0.503 0.000 1.128 70 K CA -0.164 55.895 56.287 -0.379 0.000 1.000 70 K CB 0.525 32.646 32.500 -0.632 0.000 0.961 70 K HN 0.400 nan 8.250 nan 0.000 0.555 71 Y N 0.240 120.549 120.300 0.014 0.000 2.567 71 Y HA 0.258 4.808 4.550 0.000 0.000 0.333 71 Y C 0.581 176.496 175.900 0.025 0.000 1.106 71 Y CA -0.983 57.126 58.100 0.015 0.000 1.157 71 Y CB 1.322 39.785 38.460 0.005 0.000 1.277 71 Y HN -0.117 nan 8.280 nan 0.000 0.490 72 D N 0.472 120.984 120.400 0.186 0.000 2.360 72 D HA 0.399 5.039 4.640 0.000 0.000 0.210 72 D C -0.258 176.104 176.300 0.103 0.000 1.047 72 D CA 0.566 54.644 54.000 0.129 0.000 0.854 72 D CB 0.616 41.471 40.800 0.092 0.000 0.936 72 D HN 0.537 nan 8.370 nan 0.000 0.514 73 A N -0.372 122.515 122.820 0.111 0.000 2.590 73 A HA 0.501 4.821 4.320 0.000 0.000 0.294 73 A C -1.623 175.963 177.584 0.004 0.000 1.046 73 A CA -0.592 51.475 52.037 0.051 0.000 0.684 73 A CB 1.032 20.051 19.000 0.032 0.000 1.279 73 A HN -0.134 nan 8.150 nan 0.000 0.415 74 V N 1.977 121.866 119.914 -0.042 0.000 2.540 74 V HA 0.533 4.653 4.120 0.000 0.000 0.302 74 V C -0.472 175.565 176.094 -0.095 0.000 1.035 74 V CA -0.288 61.941 62.300 -0.117 0.000 0.873 74 V CB 1.612 33.357 31.823 -0.130 0.000 0.992 74 V HN 0.685 nan 8.190 nan 0.000 0.428 75 I N 4.084 124.580 120.570 -0.123 0.000 2.339 75 I HA 0.377 4.547 4.170 0.000 0.000 0.290 75 I C 0.364 176.402 176.117 -0.132 0.000 0.994 75 I CA -0.317 60.916 61.300 -0.111 0.000 1.191 75 I CB 2.018 39.951 38.000 -0.112 0.000 1.343 75 I HN 0.702 nan 8.210 nan 0.000 0.458 76 T N 4.884 119.371 114.554 -0.112 0.000 2.733 76 T HA 0.627 4.977 4.350 0.000 0.000 0.294 76 T C -0.531 174.061 174.700 -0.179 0.000 0.956 76 T CA -0.622 61.404 62.100 -0.123 0.000 0.987 76 T CB 0.870 69.706 68.868 -0.052 0.000 0.920 76 T HN 0.146 nan 8.240 nan 0.000 0.470 77 L N 2.935 124.048 121.223 -0.182 0.000 2.342 77 L HA 0.979 5.320 4.340 0.000 0.000 0.271 77 L C 0.629 177.410 176.870 -0.148 0.000 1.008 77 L CA 0.074 54.803 54.840 -0.185 0.000 0.818 77 L CB 1.695 43.642 42.059 -0.186 0.000 1.296 77 L HN 1.175 nan 8.230 nan 0.000 0.427 78 G N 0.357 109.086 108.800 -0.117 0.000 2.322 78 G HA2 0.533 4.493 3.960 0.000 0.000 0.295 78 G HA3 0.533 4.493 3.960 0.000 0.000 0.295 78 G C -1.688 173.199 174.900 -0.021 0.000 1.369 78 G CA -0.455 44.622 45.100 -0.039 0.000 0.821 78 G HN 0.472 nan 8.290 nan 0.000 0.536 79 T N -0.379 114.200 114.554 0.043 0.000 3.105 79 T HA 0.601 4.951 4.350 0.000 0.000 0.321 79 T C -1.037 173.730 174.700 0.112 0.000 1.135 79 T CA -0.409 61.722 62.100 0.052 0.000 1.053 79 T CB 1.858 70.750 68.868 0.039 0.000 1.133 79 T HN 0.900 nan 8.240 nan 0.000 0.463 80 V N 4.291 124.282 119.914 0.129 0.000 2.588 80 V HA 0.646 4.766 4.120 0.000 0.000 0.304 80 V C -0.628 175.651 176.094 0.309 0.000 1.042 80 V CA -0.803 61.620 62.300 0.206 0.000 0.877 80 V CB 1.777 33.654 31.823 0.090 0.000 0.996 80 V HN 0.794 nan 8.190 nan 0.000 0.425 81 I N 3.388 124.174 120.570 0.360 0.000 2.608 81 I HA 0.534 4.704 4.170 0.000 0.000 0.295 81 I C 0.236 176.525 176.117 0.286 0.000 1.049 81 I CA -0.975 60.506 61.300 0.301 0.000 1.063 81 I CB 1.909 39.981 38.000 0.121 0.000 1.248 81 I HN 0.428 nan 8.210 nan 0.000 0.424 82 R N 2.851 123.279 120.500 -0.121 0.000 2.523 82 R HA 0.124 4.464 4.340 0.000 0.000 0.281 82 R C 0.219 176.475 176.300 -0.073 0.000 0.969 82 R CA 0.258 56.109 56.100 -0.416 0.000 1.093 82 R CB 0.367 30.359 30.300 -0.514 0.000 0.917 82 R HN 0.954 nan 8.270 nan 0.000 0.408 83 G N 0.616 109.422 108.800 0.011 0.000 2.990 83 G HA2 0.437 4.397 3.960 0.000 0.000 0.208 83 G HA3 0.437 4.397 3.960 0.000 0.000 0.208 83 G C 0.346 175.260 174.900 0.023 0.000 1.334 83 G CA 0.239 45.374 45.100 0.058 0.000 1.024 83 G HN 0.540 nan 8.290 nan 0.000 0.574 84 A N -1.185 121.659 122.820 0.040 0.000 2.030 84 A HA 0.341 4.661 4.320 0.000 0.000 0.215 84 A C 1.611 179.224 177.584 0.048 0.000 1.164 84 A CA 1.800 53.854 52.037 0.028 0.000 0.697 84 A CB -0.717 18.297 19.000 0.024 0.000 0.827 84 A HN 1.001 nan 8.150 nan 0.000 0.457 85 T N -3.691 110.914 114.554 0.086 0.000 2.936 85 T HA 0.381 4.731 4.350 0.000 0.000 0.282 85 T C 0.907 175.706 174.700 0.166 0.000 1.003 85 T CA 0.336 62.510 62.100 0.124 0.000 1.005 85 T CB 1.069 70.025 68.868 0.146 0.000 1.097 85 T HN 0.296 nan 8.240 nan 0.000 0.532 86 T N -2.392 112.276 114.554 0.189 0.000 3.160 86 T HA -0.005 4.345 4.350 0.000 0.000 0.257 86 T C 1.465 176.305 174.700 0.233 0.000 1.147 86 T CA 0.806 63.002 62.100 0.160 0.000 1.064 86 T CB -0.939 68.007 68.868 0.131 0.000 0.949 86 T HN 0.871 nan 8.240 nan 0.000 0.526 87 H N 0.627 119.854 119.070 0.263 0.000 2.353 87 H HA -0.212 4.344 4.556 0.000 0.000 0.298 87 H C 1.822 177.308 175.328 0.263 0.000 1.103 87 H CA 2.142 58.376 56.048 0.310 0.000 1.293 87 H CB -0.606 29.271 29.762 0.192 0.000 1.372 87 H HN 0.609 nan 8.280 nan 0.000 0.501 88 Y N 0.859 121.259 120.300 0.167 0.000 2.256 88 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 88 Y C 1.662 177.548 175.900 -0.023 0.000 1.155 88 Y CA 1.780 59.938 58.100 0.098 0.000 1.203 88 Y CB -0.148 38.375 38.460 0.105 0.000 0.980 88 Y HN 0.308 nan 8.280 nan 0.000 0.530 89 D N -0.363 120.032 120.400 -0.010 0.000 2.103 89 D HA -0.184 4.456 4.640 0.000 0.000 0.199 89 D C 1.921 178.018 176.300 -0.338 0.000 0.978 89 D CA 1.848 55.700 54.000 -0.246 0.000 0.829 89 D CB -0.753 39.819 40.800 -0.380 0.000 0.981 89 D HN 0.526 nan 8.370 nan 0.000 0.464 90 Y N 0.774 121.041 120.300 -0.055 0.000 2.242 90 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 90 Y C 2.548 178.423 175.900 -0.041 0.000 1.137 90 Y CA 0.193 58.265 58.100 -0.045 0.000 1.181 90 Y CB -0.584 37.858 38.460 -0.030 0.000 0.989 90 Y HN -0.189 nan 8.280 nan 0.000 0.527 91 V N -0.986 118.941 119.914 0.021 0.000 2.223 91 V HA -0.340 3.780 4.120 0.000 0.000 0.244 91 V C 2.427 178.495 176.094 -0.044 0.000 1.045 91 V CA 1.770 64.108 62.300 0.065 0.000 1.000 91 V CB -0.997 30.825 31.823 -0.001 0.000 0.635 91 V HN 0.556 nan 8.190 nan 0.000 0.445 92 C N 0.113 119.296 119.300 -0.194 0.000 2.385 92 C HA -0.241 4.219 4.460 0.000 0.000 0.275 92 C C 2.742 177.661 174.990 -0.119 0.000 1.207 92 C CA 1.905 60.805 59.018 -0.196 0.000 1.760 92 C CB -1.715 25.774 27.740 -0.419 0.000 2.051 92 C HN 0.746 nan 8.230 nan 0.000 0.467 93 N N 0.334 118.957 118.700 -0.128 0.000 2.025 93 N HA -0.167 4.573 4.740 0.000 0.000 0.194 93 N C 1.602 177.036 175.510 -0.126 0.000 1.044 93 N CA 1.320 54.304 53.050 -0.110 0.000 0.851 93 N CB -0.173 38.273 38.487 -0.069 0.000 1.036 93 N HN 0.493 nan 8.380 nan 0.000 0.422 94 E N 0.549 120.676 120.200 -0.121 0.000 2.204 94 E HA -0.095 4.256 4.350 0.000 0.000 0.195 94 E C 2.166 178.609 176.600 -0.261 0.000 0.990 94 E CA 0.366 56.636 56.400 -0.217 0.000 0.821 94 E CB -0.195 29.297 29.700 -0.348 0.000 0.750 94 E HN 0.305 nan 8.360 nan 0.000 0.477 95 V N 1.531 121.333 119.914 -0.186 0.000 2.244 95 V HA -0.226 3.894 4.120 0.000 0.000 0.244 95 V C 2.443 178.485 176.094 -0.086 0.000 1.042 95 V CA 1.913 64.162 62.300 -0.086 0.000 1.006 95 V CB -0.880 30.984 31.823 0.069 0.000 0.641 95 V HN 0.264 nan 8.190 nan 0.000 0.446 96 A N -0.253 122.435 122.820 -0.221 0.000 1.877 96 A HA -0.268 4.052 4.320 0.000 0.000 0.216 96 A C 2.329 179.677 177.584 -0.395 0.000 1.186 96 A CA 2.222 53.864 52.037 -0.659 0.000 0.620 96 A CB -0.572 17.913 19.000 -0.859 0.000 0.822 96 A HN 0.519 nan 8.150 nan 0.000 0.443 97 K N -0.625 119.617 120.400 -0.263 0.000 2.074 97 K HA -0.156 4.164 4.320 0.000 0.000 0.209 97 K C 1.965 178.467 176.600 -0.163 0.000 1.048 97 K CA 1.642 57.816 56.287 -0.189 0.000 0.926 97 K CB -0.502 31.911 32.500 -0.144 0.000 0.713 97 K HN 0.409 nan 8.250 nan 0.000 0.444 98 G N 0.245 108.946 108.800 -0.166 0.000 2.404 98 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 98 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 98 G C 1.481 176.320 174.900 -0.102 0.000 1.189 98 G CA 0.687 45.707 45.100 -0.133 0.000 0.789 98 G HN 0.188 nan 8.290 nan 0.000 0.533 99 V N 1.647 121.508 119.914 -0.089 0.000 2.392 99 V HA -0.144 3.976 4.120 0.000 0.000 0.249 99 V C 3.276 179.331 176.094 -0.065 0.000 1.059 99 V CA 2.126 64.404 62.300 -0.035 0.000 1.051 99 V CB -0.758 31.122 31.823 0.095 0.000 0.658 99 V HN 0.484 nan 8.190 nan 0.000 0.455 100 A N -0.542 122.198 122.820 -0.134 0.000 1.854 100 A HA -0.149 4.171 4.320 0.000 0.000 0.214 100 A C 2.482 180.012 177.584 -0.089 0.000 1.192 100 A CA 1.968 53.931 52.037 -0.123 0.000 0.611 100 A CB -0.700 18.193 19.000 -0.180 0.000 0.832 100 A HN 0.491 nan 8.150 nan 0.000 0.442 101 S N -0.159 115.485 115.700 -0.094 0.000 2.382 101 S HA 0.007 4.477 4.470 0.000 0.000 0.228 101 S C 1.051 175.617 174.600 -0.057 0.000 1.027 101 S CA 0.733 58.889 58.200 -0.073 0.000 0.991 101 S CB -0.165 62.990 63.200 -0.074 0.000 0.823 101 S HN 0.333 nan 8.310 nan 0.000 0.469 102 L N 1.812 123.001 121.223 -0.056 0.000 2.888 102 L HA 0.316 4.656 4.340 0.000 0.000 0.237 102 L C 1.260 178.110 176.870 -0.033 0.000 1.288 102 L CA 0.476 55.291 54.840 -0.042 0.000 1.110 102 L CB -0.555 41.479 42.059 -0.042 0.000 1.441 102 L HN 0.259 nan 8.230 nan 0.000 0.474 103 S N -1.301 114.378 115.700 -0.035 0.000 2.687 103 S HA 0.242 4.712 4.470 0.000 0.000 0.247 103 S C 1.395 175.979 174.600 -0.027 0.000 1.050 103 S CA -0.179 58.005 58.200 -0.026 0.000 1.063 103 S CB 0.583 63.768 63.200 -0.025 0.000 1.039 103 S HN 0.406 nan 8.310 nan 0.000 0.580 104 L N 0.817 122.020 121.223 -0.032 0.000 2.500 104 L HA 0.326 4.666 4.340 0.000 0.000 0.219 104 L C 2.171 179.025 176.870 -0.027 0.000 1.057 104 L CA 0.147 54.968 54.840 -0.032 0.000 0.854 104 L CB -0.145 41.891 42.059 -0.038 0.000 1.078 104 L HN 0.130 nan 8.230 nan 0.000 0.480 105 Q N -0.717 119.067 119.800 -0.026 0.000 2.437 105 Q HA -0.111 4.229 4.340 0.000 0.000 0.210 105 Q C 1.738 177.729 176.000 -0.016 0.000 0.972 105 Q CA 1.375 57.165 55.803 -0.021 0.000 0.903 105 Q CB -0.064 28.660 28.738 -0.022 0.000 0.967 105 Q HN 0.310 nan 8.270 nan 0.000 0.486 106 T N 0.465 115.010 114.554 -0.015 0.000 3.043 106 T HA -0.022 4.328 4.350 0.000 0.000 0.272 106 T C -0.036 174.659 174.700 -0.009 0.000 0.990 106 T CA 0.435 62.530 62.100 -0.009 0.000 0.897 106 T CB 0.095 68.960 68.868 -0.005 0.000 1.111 106 T HN 0.378 nan 8.240 nan 0.000 0.529 107 D N 1.511 121.903 120.400 -0.014 0.000 2.706 107 D HA -0.217 4.423 4.640 0.000 0.000 0.230 107 D C -0.286 176.009 176.300 -0.009 0.000 1.184 107 D CA 0.688 54.679 54.000 -0.014 0.000 0.628 107 D CB -1.984 38.808 40.800 -0.014 0.000 1.019 107 D HN 0.581 nan 8.370 nan 0.000 0.415 108 I N -0.453 120.115 120.570 -0.005 0.000 2.499 108 I HA 0.257 4.427 4.170 0.000 0.000 0.288 108 I C -2.255 173.865 176.117 0.005 0.000 1.048 108 I CA -2.583 58.720 61.300 0.005 0.000 1.062 108 I CB 2.468 40.477 38.000 0.015 0.000 1.238 108 I HN -0.282 nan 8.210 nan 0.000 0.426 109 P HA 0.011 nan 4.420 nan 0.000 0.259 109 P C -0.814 176.489 177.300 0.004 0.000 1.211 109 P CA 0.177 63.283 63.100 0.010 0.000 0.810 109 P CB 0.103 31.816 31.700 0.022 0.000 0.815 110 V N 6.580 126.494 119.914 0.000 0.000 2.284 110 V HA 0.197 4.317 4.120 0.000 0.000 0.274 110 V C 0.438 176.543 176.094 0.019 0.000 1.023 110 V CA -0.706 61.593 62.300 -0.002 0.000 0.808 110 V CB 0.793 32.613 31.823 -0.005 0.000 1.035 110 V HN 0.334 nan 8.190 nan 0.000 0.445 111 I N 4.802 125.377 120.570 0.009 0.000 2.533 111 I HA 0.157 4.327 4.170 0.000 0.000 0.284 111 I C -0.054 176.100 176.117 0.062 0.000 1.109 111 I CA 0.179 61.494 61.300 0.025 0.000 1.412 111 I CB 0.315 38.305 38.000 -0.018 0.000 1.396 111 I HN 0.538 nan 8.210 nan 0.000 0.543 112 F N 6.463 126.383 119.950 -0.051 0.000 2.375 112 F HA 0.603 5.130 4.527 0.000 0.000 0.362 112 F C 0.809 176.584 175.800 -0.043 0.000 1.129 112 F CA -0.588 57.382 58.000 -0.050 0.000 1.154 112 F CB 0.589 39.560 39.000 -0.048 0.000 1.205 112 F HN 0.454 nan 8.300 nan 0.000 0.513 113 G N 6.042 114.507 108.800 -0.558 0.000 4.828 113 G HA2 0.429 4.389 3.960 0.000 0.000 0.294 113 G HA3 0.429 4.389 3.960 0.000 0.000 0.294 113 G C -1.408 173.160 174.900 -0.554 0.000 1.288 113 G CA -0.270 44.541 45.100 -0.481 0.000 0.987 113 G HN 0.464 nan 8.290 nan 0.000 0.587 114 V N 1.885 121.209 119.914 -0.983 0.000 2.350 114 V HA 0.330 4.450 4.120 0.000 0.000 0.276 114 V C 0.548 176.435 176.094 -0.344 0.000 1.028 114 V CA -0.719 61.245 62.300 -0.559 0.000 0.860 114 V CB 1.478 33.042 31.823 -0.432 0.000 0.990 114 V HN 0.309 nan 8.190 nan 0.000 0.453 115 L N 4.309 125.441 121.223 -0.152 0.000 2.455 115 L HA 0.273 4.613 4.340 0.000 0.000 0.272 115 L C 0.694 177.580 176.870 0.028 0.000 1.174 115 L CA 0.521 55.334 54.840 -0.044 0.000 0.869 115 L CB 0.994 43.048 42.059 -0.008 0.000 1.130 115 L HN 0.770 nan 8.230 nan 0.000 0.474 116 T N 2.027 116.628 114.554 0.078 0.000 3.068 116 T HA 0.424 4.774 4.350 0.000 0.000 0.364 116 T C -0.202 174.633 174.700 0.224 0.000 1.161 116 T CA -0.503 61.687 62.100 0.149 0.000 1.155 116 T CB 0.352 69.289 68.868 0.116 0.000 1.060 116 T HN 0.795 nan 8.240 nan 0.000 0.513 117 T N 1.285 115.990 114.554 0.251 0.000 2.883 117 T HA 0.628 4.978 4.350 0.000 0.000 0.284 117 T C 0.501 175.263 174.700 0.103 0.000 1.041 117 T CA -0.717 61.478 62.100 0.157 0.000 1.007 117 T CB 1.905 70.829 68.868 0.094 0.000 1.220 117 T HN 0.288 nan 8.240 nan 0.000 0.552 118 E N 0.124 120.331 120.200 0.012 0.000 2.330 118 E HA 0.194 4.544 4.350 0.000 0.000 0.200 118 E C 0.210 176.782 176.600 -0.046 0.000 0.922 118 E CA 0.548 56.904 56.400 -0.074 0.000 0.935 118 E CB 0.533 30.192 29.700 -0.069 0.000 0.917 118 E HN 0.722 nan 8.360 nan 0.000 0.491 119 T N 0.970 115.517 114.554 -0.011 0.000 2.908 119 T HA 0.414 4.764 4.350 0.000 0.000 0.290 119 T C 1.458 176.160 174.700 0.003 0.000 1.034 119 T CA -0.597 61.497 62.100 -0.010 0.000 1.010 119 T CB 1.796 70.658 68.868 -0.009 0.000 1.068 119 T HN -0.115 nan 8.240 nan 0.000 0.481 120 I N 0.742 121.306 120.570 -0.009 0.000 2.454 120 I HA -0.139 4.031 4.170 0.000 0.000 0.254 120 I C 2.474 178.597 176.117 0.010 0.000 1.156 120 I CA 1.439 62.733 61.300 -0.009 0.000 1.433 120 I CB -0.107 37.863 38.000 -0.049 0.000 1.082 120 I HN 0.774 nan 8.210 nan 0.000 0.432 121 E N 0.731 120.935 120.200 0.006 0.000 2.285 121 E HA -0.188 4.162 4.350 0.000 0.000 0.194 121 E C 2.118 178.731 176.600 0.022 0.000 0.997 121 E CA 0.640 57.049 56.400 0.015 0.000 0.845 121 E CB 0.191 29.894 29.700 0.006 0.000 0.782 121 E HN 0.507 nan 8.360 nan 0.000 0.491 122 Q N -0.488 119.324 119.800 0.021 0.000 2.212 122 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 122 Q C 2.102 178.123 176.000 0.035 0.000 0.950 122 Q CA 0.880 56.699 55.803 0.027 0.000 0.863 122 Q CB 0.120 28.874 28.738 0.026 0.000 0.944 122 Q HN 0.304 nan 8.270 nan 0.000 0.465 123 A N 1.238 124.083 122.820 0.041 0.000 1.855 123 A HA -0.156 4.164 4.320 0.000 0.000 0.215 123 A C 2.021 179.636 177.584 0.051 0.000 1.191 123 A CA 1.033 53.099 52.037 0.048 0.000 0.613 123 A CB -0.646 18.388 19.000 0.056 0.000 0.829 123 A HN 0.273 nan 8.150 nan 0.000 0.442 124 I N -0.582 120.026 120.570 0.063 0.000 2.264 124 I HA -0.280 3.890 4.170 0.000 0.000 0.248 124 I C 2.491 178.633 176.117 0.042 0.000 1.111 124 I CA 1.770 63.111 61.300 0.068 0.000 1.382 124 I CB -0.465 37.587 38.000 0.087 0.000 1.060 124 I HN 0.483 nan 8.210 nan 0.000 0.418 125 E N 0.946 121.167 120.200 0.035 0.000 2.171 125 E HA -0.209 4.141 4.350 0.000 0.000 0.197 125 E C 1.641 178.254 176.600 0.022 0.000 0.997 125 E CA 1.194 57.609 56.400 0.025 0.000 0.810 125 E CB 0.144 29.858 29.700 0.023 0.000 0.738 125 E HN 0.415 nan 8.360 nan 0.000 0.467 126 R N -1.455 119.060 120.500 0.025 0.000 2.577 126 R HA 0.286 4.626 4.340 0.000 0.000 0.344 126 R C 0.143 176.454 176.300 0.019 0.000 1.037 126 R CA 0.261 56.373 56.100 0.021 0.000 1.102 126 R CB 1.286 31.599 30.300 0.021 0.000 1.313 126 R HN -0.069 nan 8.270 nan 0.000 0.561 127 A N 0.576 123.408 122.820 0.020 0.000 2.630 127 A HA 0.470 4.790 4.320 0.000 0.000 0.290 127 A C 0.773 178.360 177.584 0.005 0.000 1.267 127 A CA 0.040 52.086 52.037 0.015 0.000 0.950 127 A CB 0.286 19.298 19.000 0.021 0.000 1.144 127 A HN 0.289 nan 8.150 nan 0.000 0.527 128 G N -0.343 108.459 108.800 0.002 0.000 2.327 128 G HA2 -0.011 3.949 3.960 0.000 0.000 0.159 128 G HA3 -0.011 3.949 3.960 0.000 0.000 0.159 128 G C -0.016 174.877 174.900 -0.011 0.000 1.056 128 G CA 0.024 45.116 45.100 -0.014 0.000 0.751 128 G HN 0.870 nan 8.290 nan 0.000 0.488 129 T N -1.302 113.251 114.554 -0.002 0.000 2.565 129 T HA 0.531 4.881 4.350 0.000 0.000 0.266 129 T C 1.510 176.211 174.700 0.001 0.000 0.905 129 T CA -0.138 61.962 62.100 0.001 0.000 1.122 129 T CB 0.877 69.752 68.868 0.012 0.000 1.437 129 T HN 0.099 nan 8.240 nan 0.000 0.506 130 K N 0.872 121.274 120.400 0.004 0.000 2.097 130 K HA -0.303 4.017 4.320 0.000 0.000 0.223 130 K C 2.249 178.852 176.600 0.006 0.000 1.049 130 K CA 2.060 58.349 56.287 0.004 0.000 0.956 130 K CB -0.744 31.760 32.500 0.008 0.000 0.746 130 K HN 0.593 nan 8.250 nan 0.000 0.461 131 A N 0.833 123.659 122.820 0.011 0.000 2.168 131 A HA 0.192 4.512 4.320 0.000 0.000 0.215 131 A C 1.023 178.617 177.584 0.016 0.000 1.152 131 A CA 1.301 53.347 52.037 0.015 0.000 0.716 131 A CB -0.395 18.616 19.000 0.019 0.000 0.794 131 A HN 0.601 nan 8.150 nan 0.000 0.465 132 G N -0.869 107.935 108.800 0.007 0.000 2.447 132 G HA2 -0.088 3.872 3.960 0.000 0.000 0.220 132 G HA3 -0.088 3.872 3.960 0.000 0.000 0.220 132 G C -0.718 174.189 174.900 0.012 0.000 1.261 132 G CA -0.145 44.957 45.100 0.003 0.000 1.000 132 G HN 0.573 nan 8.290 nan 0.000 0.515 133 N N 0.312 119.030 118.700 0.031 0.000 2.518 133 N HA 0.367 5.107 4.740 0.000 0.000 0.254 133 N C 1.074 176.640 175.510 0.093 0.000 0.979 133 N CA -0.456 52.626 53.050 0.052 0.000 0.930 133 N CB 1.643 40.158 38.487 0.046 0.000 1.152 133 N HN 0.659 nan 8.380 nan 0.000 0.505 134 K N 2.913 123.340 120.400 0.045 0.000 2.160 134 K HA -0.075 4.245 4.320 0.000 0.000 0.206 134 K C 1.598 178.203 176.600 0.009 0.000 1.047 134 K CA 2.012 58.310 56.287 0.019 0.000 0.930 134 K CB -0.530 31.958 32.500 -0.020 0.000 0.720 134 K HN 0.640 nan 8.250 nan 0.000 0.450 135 G N -0.586 108.225 108.800 0.019 0.000 2.414 135 G HA2 -0.306 3.654 3.960 0.000 0.000 0.215 135 G HA3 -0.306 3.654 3.960 0.000 0.000 0.215 135 G C 1.526 176.450 174.900 0.040 0.000 1.188 135 G CA 0.934 46.036 45.100 0.004 0.000 0.783 135 G HN 0.483 nan 8.290 nan 0.000 0.537 136 Y N 1.558 121.846 120.300 -0.020 0.000 2.151 136 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 136 Y C 2.681 178.576 175.900 -0.008 0.000 1.166 136 Y CA 2.389 60.489 58.100 0.001 0.000 1.163 136 Y CB -0.131 38.341 38.460 0.020 0.000 0.974 136 Y HN 0.354 nan 8.280 nan 0.000 0.511 137 E N -0.634 119.603 120.200 0.062 0.000 2.268 137 E HA -0.142 4.208 4.350 0.000 0.000 0.195 137 E C 2.190 178.718 176.600 -0.119 0.000 0.995 137 E CA 1.070 57.444 56.400 -0.044 0.000 0.836 137 E CB -0.079 29.660 29.700 0.066 0.000 0.763 137 E HN 0.421 nan 8.360 nan 0.000 0.491 138 S N 0.407 116.045 115.700 -0.103 0.000 2.414 138 S HA -0.013 4.457 4.470 0.000 0.000 0.227 138 S C 2.004 176.523 174.600 -0.135 0.000 1.022 138 S CA 0.654 58.791 58.200 -0.105 0.000 0.958 138 S CB 0.130 63.271 63.200 -0.098 0.000 0.797 138 S HN 0.351 nan 8.310 nan 0.000 0.493 139 A N 0.879 123.590 122.820 -0.182 0.000 1.872 139 A HA 0.018 4.338 4.320 0.000 0.000 0.214 139 A C 2.211 179.628 177.584 -0.279 0.000 1.187 139 A CA 1.230 53.149 52.037 -0.197 0.000 0.614 139 A CB -1.042 17.848 19.000 -0.184 0.000 0.826 139 A HN 0.331 nan 8.150 nan 0.000 0.442 140 V N -0.223 119.429 119.914 -0.436 0.000 2.688 140 V HA -0.146 3.974 4.120 0.000 0.000 0.256 140 V C 2.525 178.463 176.094 -0.261 0.000 1.084 140 V CA 2.053 64.056 62.300 -0.496 0.000 1.103 140 V CB -0.488 31.005 31.823 -0.549 0.000 0.688 140 V HN 0.584 nan 8.190 nan 0.000 0.480 141 A N -0.770 121.943 122.820 -0.178 0.000 1.984 141 A HA 0.270 4.590 4.320 0.000 0.000 0.214 141 A C 2.350 179.898 177.584 -0.060 0.000 1.173 141 A CA 1.281 53.262 52.037 -0.094 0.000 0.673 141 A CB -0.594 18.367 19.000 -0.066 0.000 0.830 141 A HN 0.684 nan 8.150 nan 0.000 0.453 142 A N 0.256 123.033 122.820 -0.072 0.000 1.930 142 A HA -0.036 4.284 4.320 0.000 0.000 0.217 142 A C 2.054 179.641 177.584 0.004 0.000 1.175 142 A CA 1.414 53.432 52.037 -0.033 0.000 0.627 142 A CB -0.575 18.398 19.000 -0.045 0.000 0.815 142 A HN 0.469 nan 8.150 nan 0.000 0.443 143 I N -0.649 119.911 120.570 -0.017 0.000 2.226 143 I HA -0.257 3.913 4.170 0.000 0.000 0.245 143 I C 2.581 178.808 176.117 0.185 0.000 1.100 143 I CA 1.819 63.163 61.300 0.072 0.000 1.374 143 I CB -0.303 37.691 38.000 -0.010 0.000 1.057 143 I HN 0.539 nan 8.210 nan 0.000 0.413 144 E N 0.892 121.138 120.200 0.076 0.000 2.051 144 E HA -0.239 4.111 4.350 0.000 0.000 0.192 144 E C 2.358 179.043 176.600 0.141 0.000 0.991 144 E CA 1.254 57.715 56.400 0.102 0.000 0.799 144 E CB 0.089 29.801 29.700 0.019 0.000 0.748 144 E HN 0.258 nan 8.360 nan 0.000 0.449 145 M N 0.293 119.943 119.600 0.083 0.000 2.279 145 M HA -0.085 4.395 4.480 0.000 0.000 0.264 145 M C 2.302 178.663 176.300 0.102 0.000 1.062 145 M CA 1.243 56.586 55.300 0.072 0.000 1.099 145 M CB -0.902 31.719 32.600 0.034 0.000 1.394 145 M HN 0.226 nan 8.290 nan 0.000 0.426 146 A N -1.396 121.493 122.820 0.115 0.000 2.067 146 A HA -0.147 4.173 4.320 0.000 0.000 0.219 146 A C 1.696 179.303 177.584 0.039 0.000 1.158 146 A CA 1.417 53.498 52.037 0.074 0.000 0.661 146 A CB -0.794 18.228 19.000 0.035 0.000 0.801 146 A HN 0.526 nan 8.150 nan 0.000 0.452 147 H N -1.434 117.731 119.070 0.158 0.000 2.516 147 H HA 0.304 4.860 4.556 0.000 0.000 0.284 147 H C 1.713 177.241 175.328 0.333 0.000 0.999 147 H CA 0.866 57.046 56.048 0.220 0.000 1.303 147 H CB 0.189 30.080 29.762 0.214 0.000 1.452 147 H HN 0.330 nan 8.280 nan 0.000 0.530 148 L N -0.976 120.443 121.223 0.326 0.000 2.354 148 L HA 0.042 4.382 4.340 0.000 0.000 0.212 148 L C 1.904 178.835 176.870 0.102 0.000 1.091 148 L CA 1.035 55.978 54.840 0.172 0.000 0.828 148 L CB 0.163 42.248 42.059 0.042 0.000 0.973 148 L HN 0.229 nan 8.230 nan 0.000 0.461 149 S N -1.327 114.452 115.700 0.132 0.000 2.554 149 S HA 0.038 4.508 4.470 0.000 0.000 0.227 149 S C 1.628 176.286 174.600 0.096 0.000 1.050 149 S CA -0.140 58.108 58.200 0.079 0.000 0.927 149 S CB 0.597 63.814 63.200 0.029 0.000 0.859 149 S HN 0.121 nan 8.310 nan 0.000 0.494 150 K N 0.349 120.817 120.400 0.113 0.000 2.102 150 K HA 0.249 4.569 4.320 0.000 0.000 0.206 150 K C 1.722 178.314 176.600 -0.014 0.000 1.031 150 K CA 0.904 57.219 56.287 0.047 0.000 0.962 150 K CB -0.159 32.389 32.500 0.079 0.000 0.811 150 K HN 0.338 nan 8.250 nan 0.000 0.453 151 H N -1.845 117.270 119.070 0.075 0.000 2.539 151 H HA 0.056 4.612 4.556 0.000 0.000 0.269 151 H C -0.609 174.780 175.328 0.102 0.000 0.980 151 H CA 0.000 56.076 56.048 0.046 0.000 1.152 151 H CB 0.217 29.959 29.762 -0.034 0.000 1.407 151 H HN 0.200 nan 8.280 nan 0.000 0.564 152 W N 0.563 121.906 121.300 0.072 0.000 2.516 152 W HA 0.495 5.155 4.660 0.000 0.000 0.343 152 W C -0.412 176.126 176.519 0.031 0.000 1.094 152 W CA -0.264 57.125 57.345 0.075 0.000 1.250 152 W CB 1.051 30.577 29.460 0.109 0.000 1.308 152 W HN -0.019 nan 8.180 nan 0.000 0.588 153 A N 0.000 123.249 122.820 0.715 0.000 2.254 153 A HA 0.000 4.320 4.320 0.000 0.000 0.244 153 A CA 0.000 52.241 52.037 0.341 0.000 0.836 153 A CB 0.000 19.109 19.000 0.182 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486