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 2otj_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 1.215 121.379 120.200 -0.059 0.000 2.373 2 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 2 E C -0.302 176.268 176.600 -0.049 0.000 1.032 2 E CA -0.129 56.235 56.400 -0.060 0.000 0.889 2 E CB 1.300 30.945 29.700 -0.091 0.000 0.984 2 E HN 0.598 nan 8.360 nan 0.000 0.425 3 A N 4.679 127.481 122.820 -0.030 0.000 2.561 3 A HA -0.073 4.247 4.320 -0.000 0.000 0.234 3 A C 1.016 178.586 177.584 -0.024 0.000 1.055 3 A CA 0.153 52.180 52.037 -0.017 0.000 0.756 3 A CB 0.241 19.235 19.000 -0.010 0.000 0.986 3 A HN 0.895 nan 8.150 nan 0.000 0.505 4 L N 2.118 123.336 121.223 -0.009 0.000 2.095 4 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 4 L C 1.892 178.763 176.870 0.002 0.000 1.080 4 L CA 1.482 56.319 54.840 -0.004 0.000 0.759 4 L CB -0.328 41.740 42.059 0.016 0.000 0.914 4 L HN 1.253 nan 8.230 nan 0.000 0.439 5 G N -0.225 108.579 108.800 0.007 0.000 2.130 5 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.216 5 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.216 5 G C 0.023 174.933 174.900 0.018 0.000 0.999 5 G CA 0.082 45.187 45.100 0.009 0.000 0.686 5 G HN 0.751 nan 8.290 nan 0.000 0.515 6 A N -0.871 121.962 122.820 0.022 0.000 2.590 6 A HA 0.608 4.928 4.320 -0.000 0.000 0.296 6 A C -1.399 176.203 177.584 0.031 0.000 1.050 6 A CA -0.416 51.639 52.037 0.029 0.000 0.697 6 A CB 0.907 19.931 19.000 0.040 0.000 1.277 6 A HN 0.170 nan 8.150 nan 0.000 0.411 7 D N 0.874 121.293 120.400 0.030 0.000 2.249 7 D HA 0.512 5.152 4.640 -0.000 0.000 0.246 7 D C -0.313 176.009 176.300 0.036 0.000 1.114 7 D CA 0.347 54.366 54.000 0.030 0.000 0.854 7 D CB 1.597 42.412 40.800 0.025 0.000 1.132 7 D HN 0.324 nan 8.370 nan 0.000 0.461 8 V N 2.159 122.094 119.914 0.036 0.000 2.513 8 V HA 0.432 4.552 4.120 -0.000 0.000 0.299 8 V C 0.344 176.456 176.094 0.030 0.000 1.035 8 V CA -0.749 61.573 62.300 0.037 0.000 0.889 8 V CB 2.039 33.884 31.823 0.036 0.000 0.988 8 V HN 0.467 nan 8.190 nan 0.000 0.440 9 T N 3.997 118.568 114.554 0.028 0.000 2.853 9 T HA 0.283 4.633 4.350 -0.000 0.000 0.317 9 T C -0.083 174.624 174.700 0.012 0.000 1.059 9 T CA -0.340 61.773 62.100 0.021 0.000 0.954 9 T CB 0.582 69.463 68.868 0.023 0.000 0.994 9 T HN 0.689 nan 8.240 nan 0.000 0.479 10 Q N 1.731 121.530 119.800 -0.002 0.000 2.264 10 Q HA 0.223 4.563 4.340 -0.000 0.000 0.296 10 Q C 1.430 177.417 176.000 -0.020 0.000 1.103 10 Q CA 0.273 56.062 55.803 -0.025 0.000 0.967 10 Q CB 0.190 28.890 28.738 -0.064 0.000 1.090 10 Q HN 0.848 nan 8.270 nan 0.000 0.379 11 G N 3.016 111.807 108.800 -0.015 0.000 2.939 11 G HA2 0.178 4.138 3.960 -0.000 0.000 0.210 11 G HA3 0.178 4.138 3.960 -0.000 0.000 0.210 11 G C 0.048 174.935 174.900 -0.021 0.000 1.160 11 G CA -0.045 45.050 45.100 -0.008 0.000 0.770 11 G HN 0.408 nan 8.290 nan 0.000 0.543 12 L N -0.405 120.795 121.223 -0.039 0.000 2.303 12 L HA 0.667 5.007 4.340 -0.000 0.000 0.266 12 L C -0.231 176.602 176.870 -0.062 0.000 1.011 12 L CA -0.916 53.896 54.840 -0.046 0.000 0.818 12 L CB 2.067 44.095 42.059 -0.052 0.000 1.326 12 L HN -0.012 nan 8.230 nan 0.000 0.435 13 E N -0.018 120.151 120.200 -0.052 0.000 2.423 13 E HA 0.292 4.642 4.350 -0.000 0.000 0.269 13 E C -1.394 175.179 176.600 -0.045 0.000 0.948 13 E CA -1.105 55.264 56.400 -0.053 0.000 0.802 13 E CB 2.699 32.381 29.700 -0.030 0.000 1.339 13 E HN 0.334 nan 8.360 nan 0.000 0.445 14 K N 0.010 120.389 120.400 -0.036 0.000 2.412 14 K HA 0.191 4.511 4.320 -0.000 0.000 0.281 14 K C 0.585 177.176 176.600 -0.014 0.000 1.027 14 K CA 1.230 57.505 56.287 -0.021 0.000 0.989 14 K CB 0.057 32.556 32.500 -0.002 0.000 0.935 14 K HN 0.710 nan 8.250 nan 0.000 0.475 15 G N 2.186 110.978 108.800 -0.014 0.000 2.176 15 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 15 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 15 G C -0.166 174.726 174.900 -0.013 0.000 0.986 15 G CA 0.142 45.236 45.100 -0.011 0.000 0.643 15 G HN 0.632 nan 8.290 nan 0.000 0.522 16 S N 0.437 116.125 115.700 -0.019 0.000 2.576 16 S HA 0.579 5.049 4.470 -0.000 0.000 0.276 16 S C 0.457 175.045 174.600 -0.020 0.000 1.339 16 S CA -0.087 58.101 58.200 -0.019 0.000 1.039 16 S CB 1.140 64.326 63.200 -0.025 0.000 0.902 16 S HN 0.414 nan 8.310 nan 0.000 0.516 17 L N 4.200 125.413 121.223 -0.017 0.000 2.265 17 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 17 L C 0.048 176.906 176.870 -0.020 0.000 1.033 17 L CA -0.405 54.425 54.840 -0.017 0.000 0.814 17 L CB 0.337 42.388 42.059 -0.013 0.000 1.203 17 L HN 0.629 nan 8.230 nan 0.000 0.423 18 I N -1.064 119.490 120.570 -0.026 0.000 3.170 18 I HA 0.613 4.783 4.170 -0.000 0.000 0.312 18 I C -0.139 175.959 176.117 -0.031 0.000 1.085 18 I CA -0.715 60.568 61.300 -0.030 0.000 0.999 18 I CB 2.208 40.183 38.000 -0.041 0.000 1.233 18 I HN 0.226 nan 8.210 nan 0.000 0.467 19 T N 1.674 116.208 114.554 -0.033 0.000 2.856 19 T HA 0.166 4.516 4.350 -0.000 0.000 0.292 19 T C -0.443 174.232 174.700 -0.042 0.000 0.980 19 T CA -0.197 61.884 62.100 -0.032 0.000 1.091 19 T CB 0.746 69.598 68.868 -0.026 0.000 0.936 19 T HN 0.652 nan 8.240 nan 0.000 0.503 20 C N 4.557 123.835 119.300 -0.037 0.000 2.192 20 C HA 0.611 5.071 4.460 -0.000 0.000 0.337 20 C C 1.241 176.208 174.990 -0.039 0.000 1.103 20 C CA -0.966 58.027 59.018 -0.043 0.000 1.581 20 C CB -2.252 25.466 27.740 -0.037 0.000 2.070 20 C HN 0.955 nan 8.230 nan 0.000 0.485 21 A N 5.432 128.223 122.820 -0.047 0.000 3.051 21 A HA 0.452 4.772 4.320 -0.000 0.000 0.257 21 A C 0.148 177.710 177.584 -0.036 0.000 1.785 21 A CA 0.206 52.219 52.037 -0.040 0.000 1.420 21 A CB -0.616 18.355 19.000 -0.049 0.000 1.063 21 A HN 1.000 nan 8.150 nan 0.000 0.630 22 D N -1.578 118.804 120.400 -0.031 0.000 2.779 22 D HA 0.119 4.759 4.640 -0.000 0.000 0.331 22 D C -0.525 175.762 176.300 -0.021 0.000 1.331 22 D CA -0.526 53.458 54.000 -0.027 0.000 0.866 22 D CB -0.083 40.697 40.800 -0.034 0.000 1.409 22 D HN 0.032 nan 8.370 nan 0.000 0.486 23 N N -1.240 117.449 118.700 -0.018 0.000 2.380 23 N HA 0.076 4.816 4.740 -0.000 0.000 0.255 23 N C 0.645 176.145 175.510 -0.016 0.000 1.158 23 N CA 0.082 53.123 53.050 -0.015 0.000 0.878 23 N CB -0.178 38.303 38.487 -0.011 0.000 1.138 23 N HN 0.501 nan 8.380 nan 0.000 0.509 24 T N -4.478 110.065 114.554 -0.019 0.000 3.035 24 T HA 0.208 4.558 4.350 -0.000 0.000 0.268 24 T C 1.488 176.178 174.700 -0.016 0.000 1.109 24 T CA 0.826 62.914 62.100 -0.019 0.000 1.119 24 T CB -0.287 68.567 68.868 -0.025 0.000 0.900 24 T HN 0.435 nan 8.240 nan 0.000 0.503 25 G N 0.834 109.625 108.800 -0.016 0.000 2.179 25 G HA2 0.060 4.020 3.960 -0.000 0.000 0.220 25 G HA3 0.060 4.020 3.960 -0.000 0.000 0.220 25 G C 0.148 175.040 174.900 -0.014 0.000 0.990 25 G CA -0.258 44.834 45.100 -0.013 0.000 0.646 25 G HN 1.158 nan 8.290 nan 0.000 0.517 26 A N 0.215 123.024 122.820 -0.018 0.000 2.249 26 A HA 0.817 5.137 4.320 -0.000 0.000 0.314 26 A C 1.064 178.636 177.584 -0.020 0.000 1.290 26 A CA 0.135 52.160 52.037 -0.019 0.000 0.893 26 A CB 0.542 19.528 19.000 -0.023 0.000 1.165 26 A HN 0.351 nan 8.150 nan 0.000 0.530 27 R N 1.337 121.826 120.500 -0.017 0.000 2.074 27 R HA 0.113 4.453 4.340 -0.000 0.000 0.218 27 R C 0.499 176.787 176.300 -0.019 0.000 1.137 27 R CA 0.701 56.791 56.100 -0.016 0.000 0.998 27 R CB 0.220 30.512 30.300 -0.013 0.000 0.895 27 R HN 0.809 nan 8.270 nan 0.000 0.442 28 E N 1.087 121.276 120.200 -0.018 0.000 2.183 28 E HA 0.357 4.707 4.350 -0.000 0.000 0.271 28 E C -1.204 175.383 176.600 -0.022 0.000 0.919 28 E CA -0.353 56.036 56.400 -0.019 0.000 0.781 28 E CB 1.175 30.866 29.700 -0.015 0.000 1.140 28 E HN 0.021 nan 8.360 nan 0.000 0.402 29 L N 3.668 124.876 121.223 -0.026 0.000 2.342 29 L HA 0.522 4.862 4.340 -0.000 0.000 0.271 29 L C -0.255 176.600 176.870 -0.026 0.000 1.008 29 L CA -0.911 53.912 54.840 -0.028 0.000 0.818 29 L CB 1.869 43.906 42.059 -0.038 0.000 1.296 29 L HN 0.437 nan 8.230 nan 0.000 0.427 30 K N 2.197 122.584 120.400 -0.023 0.000 2.394 30 K HA 0.448 4.768 4.320 -0.000 0.000 0.260 30 K C -1.066 175.521 176.600 -0.022 0.000 0.967 30 K CA -0.606 55.669 56.287 -0.020 0.000 0.855 30 K CB 1.768 34.259 32.500 -0.015 0.000 1.101 30 K HN 0.368 nan 8.250 nan 0.000 0.433 31 V N 6.358 126.257 119.914 -0.025 0.000 2.673 31 V HA 0.021 4.141 4.120 -0.000 0.000 0.303 31 V C 1.286 177.370 176.094 -0.017 0.000 1.046 31 V CA 0.426 62.710 62.300 -0.026 0.000 1.126 31 V CB 0.720 32.522 31.823 -0.035 0.000 0.934 31 V HN 0.851 nan 8.190 nan 0.000 0.487 32 I N 1.460 122.023 120.570 -0.011 0.000 4.033 32 I HA 0.167 4.337 4.170 -0.000 0.000 0.296 32 I C 0.670 176.792 176.117 0.008 0.000 1.210 32 I CA 0.580 61.880 61.300 -0.001 0.000 1.341 32 I CB 0.920 38.921 38.000 0.002 0.000 1.369 32 I HN 0.649 nan 8.210 nan 0.000 0.453 33 S N -0.214 115.493 115.700 0.012 0.000 2.570 33 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 33 S C -0.875 173.743 174.600 0.030 0.000 1.149 33 S CA -0.464 57.755 58.200 0.030 0.000 0.837 33 S CB 3.099 66.326 63.200 0.046 0.000 1.124 33 S HN -0.184 nan 8.310 nan 0.000 0.465 34 V N 2.455 122.397 119.914 0.048 0.000 2.334 34 V HA 0.316 4.436 4.120 -0.000 0.000 0.281 34 V C -0.137 176.040 176.094 0.139 0.000 1.016 34 V CA -0.618 61.713 62.300 0.050 0.000 0.832 34 V CB 0.757 32.533 31.823 -0.077 0.000 0.999 34 V HN 0.964 nan 8.190 nan 0.000 0.439 35 H N 4.092 123.197 119.070 0.059 0.000 3.094 35 H HA 0.308 4.864 4.556 0.000 0.000 0.320 35 H C 1.340 176.732 175.328 0.106 0.000 1.000 35 H CA 1.890 57.983 56.048 0.074 0.000 1.413 35 H CB 0.544 30.342 29.762 0.061 0.000 1.405 35 H HN 1.040 nan 8.280 nan 0.000 0.586 36 G N 3.223 111.815 108.800 -0.346 0.000 2.155 36 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 36 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 36 G C -0.235 174.679 174.900 0.024 0.000 0.983 36 G CA 0.569 45.568 45.100 -0.168 0.000 0.676 36 G HN 0.763 nan 8.290 nan 0.000 0.528 37 Y N 1.475 121.738 120.300 -0.061 0.000 2.387 37 Y HA 0.603 5.153 4.550 -0.000 0.000 0.336 37 Y C 0.227 176.110 175.900 -0.028 0.000 1.067 37 Y CA -0.608 57.476 58.100 -0.025 0.000 1.114 37 Y CB 2.002 40.461 38.460 -0.001 0.000 1.208 37 Y HN 0.649 nan 8.280 nan 0.000 0.458 38 S N 3.533 118.734 115.700 -0.832 0.000 2.677 38 S HA 0.696 5.166 4.470 -0.000 0.000 0.283 38 S C -0.218 173.845 174.600 -0.895 0.000 1.159 38 S CA -0.331 57.513 58.200 -0.594 0.000 1.001 38 S CB 1.111 64.139 63.200 -0.287 0.000 1.032 38 S HN 1.061 nan 8.310 nan 0.000 0.487 39 G N 1.237 109.701 108.800 -0.560 0.000 3.086 39 G HA2 0.634 4.594 3.960 -0.000 0.000 0.159 39 G HA3 0.634 4.594 3.960 -0.000 0.000 0.159 39 G C -0.189 174.631 174.900 -0.133 0.000 1.654 39 G CA -0.020 44.915 45.100 -0.275 0.000 1.078 39 G HN 1.046 nan 8.290 nan 0.000 0.558 40 T N -1.318 113.216 114.554 -0.033 0.000 2.853 40 T HA 0.393 4.743 4.350 -0.000 0.000 0.311 40 T C -0.802 173.898 174.700 0.000 0.000 1.307 40 T CA -0.665 61.422 62.100 -0.023 0.000 1.019 40 T CB 1.460 70.322 68.868 -0.011 0.000 1.264 40 T HN 0.504 nan 8.240 nan 0.000 0.497 41 K N 2.598 122.996 120.400 -0.003 0.000 2.511 41 K HA -0.082 4.238 4.320 -0.000 0.000 0.277 41 K C 0.353 176.961 176.600 0.012 0.000 1.025 41 K CA 0.878 57.167 56.287 0.003 0.000 1.112 41 K CB -0.007 32.493 32.500 -0.000 0.000 0.859 41 K HN 0.699 nan 8.250 nan 0.000 0.485 42 N N 0.785 119.494 118.700 0.015 0.000 2.967 42 N HA -0.229 4.511 4.740 -0.000 0.000 0.218 42 N C -0.261 175.266 175.510 0.028 0.000 0.870 42 N CA 1.209 54.270 53.050 0.019 0.000 1.030 42 N CB -0.932 37.564 38.487 0.014 0.000 1.027 42 N HN 0.736 nan 8.380 nan 0.000 0.603 43 R N 1.930 122.453 120.500 0.038 0.000 2.347 43 R HA 0.281 4.621 4.340 -0.000 0.000 0.304 43 R C 0.111 176.453 176.300 0.071 0.000 1.072 43 R CA -0.224 55.911 56.100 0.057 0.000 0.980 43 R CB 0.301 30.648 30.300 0.078 0.000 0.986 43 R HN 0.137 nan 8.270 nan 0.000 0.448 44 L N 7.731 128.987 121.223 0.055 0.000 2.369 44 L HA 0.275 4.615 4.340 -0.000 0.000 0.279 44 L C -1.613 175.291 176.870 0.057 0.000 1.108 44 L CA -2.037 52.831 54.840 0.046 0.000 0.852 44 L CB 0.665 42.737 42.059 0.022 0.000 1.169 44 L HN 0.530 nan 8.230 nan 0.000 0.452 45 P HA -0.033 nan 4.420 nan 0.000 0.256 45 P C -0.824 176.376 177.300 -0.167 0.000 1.173 45 P CA 0.141 63.280 63.100 0.064 0.000 0.768 45 P CB 0.160 31.944 31.700 0.141 0.000 0.758 46 K N 2.514 122.691 120.400 -0.373 0.000 2.118 46 K HA 0.787 5.107 4.320 -0.000 0.000 0.267 46 K C -0.674 175.687 176.600 -0.399 0.000 0.991 46 K CA -1.077 55.019 56.287 -0.318 0.000 0.916 46 K CB 1.566 33.946 32.500 -0.199 0.000 1.041 46 K HN 0.366 nan 8.250 nan 0.000 0.455 47 A N 1.412 124.105 122.820 -0.213 0.000 2.449 47 A HA 0.776 5.096 4.320 -0.000 0.000 0.302 47 A C -0.667 176.862 177.584 -0.091 0.000 1.048 47 A CA -0.347 51.597 52.037 -0.156 0.000 0.708 47 A CB 1.977 20.906 19.000 -0.119 0.000 1.274 47 A HN 0.916 nan 8.150 nan 0.000 0.410 48 G N -0.209 108.553 108.800 -0.062 0.000 2.975 48 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 48 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 48 G C -0.869 174.018 174.900 -0.022 0.000 1.334 48 G CA -0.912 44.167 45.100 -0.035 0.000 0.843 48 G HN 0.801 nan 8.290 nan 0.000 0.548 49 L N 0.867 122.083 121.223 -0.012 0.000 2.559 49 L HA 0.294 4.634 4.340 -0.000 0.000 0.282 49 L C 1.676 178.569 176.870 0.039 0.000 1.232 49 L CA 1.808 56.643 54.840 -0.008 0.000 0.885 49 L CB 0.599 42.661 42.059 0.005 0.000 1.131 49 L HN 1.369 nan 8.230 nan 0.000 0.498 50 G N 2.020 110.864 108.800 0.074 0.000 2.184 50 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 50 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 50 G C 0.054 175.094 174.900 0.234 0.000 0.975 50 G CA -0.010 45.206 45.100 0.194 0.000 0.642 50 G HN 0.644 nan 8.290 nan 0.000 0.536 51 D N 0.220 120.688 120.400 0.114 0.000 2.210 51 D HA 0.403 5.043 4.640 -0.000 0.000 0.249 51 D C 0.301 176.631 176.300 0.050 0.000 1.062 51 D CA -0.144 53.919 54.000 0.104 0.000 0.891 51 D CB 1.354 42.177 40.800 0.037 0.000 1.186 51 D HN 0.264 nan 8.370 nan 0.000 0.432 52 K N 2.787 123.238 120.400 0.084 0.000 2.264 52 K HA 0.347 4.667 4.320 -0.000 0.000 0.277 52 K C -0.272 176.338 176.600 0.018 0.000 1.067 52 K CA -0.462 55.803 56.287 -0.036 0.000 0.900 52 K CB 0.228 32.695 32.500 -0.056 0.000 1.124 52 K HN 0.458 nan 8.250 nan 0.000 0.469 53 I N 0.499 121.047 120.570 -0.036 0.000 2.562 53 I HA 0.426 4.596 4.170 -0.000 0.000 0.301 53 I C -0.438 175.670 176.117 -0.015 0.000 1.003 53 I CA -0.765 60.530 61.300 -0.008 0.000 1.127 53 I CB 2.146 40.125 38.000 -0.034 0.000 1.304 53 I HN 0.269 nan 8.210 nan 0.000 0.446 54 T N 4.995 119.556 114.554 0.012 0.000 2.817 54 T HA 0.572 4.922 4.350 -0.000 0.000 0.293 54 T C 0.002 174.696 174.700 -0.010 0.000 0.964 54 T CA -0.353 61.751 62.100 0.006 0.000 1.085 54 T CB 1.347 70.231 68.868 0.027 0.000 0.921 54 T HN 0.466 nan 8.240 nan 0.000 0.502 55 V N 1.952 121.855 119.914 -0.019 0.000 3.078 55 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 55 V C -0.180 175.903 176.094 -0.019 0.000 1.138 55 V CA -1.185 61.101 62.300 -0.023 0.000 1.007 55 V CB 2.319 34.120 31.823 -0.036 0.000 1.045 55 V HN 0.985 nan 8.190 nan 0.000 0.432 56 S N 0.656 116.346 115.700 -0.017 0.000 2.536 56 S HA 0.763 5.233 4.470 -0.000 0.000 0.298 56 S C -0.858 173.732 174.600 -0.017 0.000 1.083 56 S CA -0.717 57.474 58.200 -0.015 0.000 0.995 56 S CB 1.828 65.022 63.200 -0.010 0.000 1.058 56 S HN 0.594 nan 8.310 nan 0.000 0.488 57 V N 3.789 123.693 119.914 -0.016 0.000 2.389 57 V HA 0.227 4.347 4.120 -0.000 0.000 0.264 57 V C 1.066 177.152 176.094 -0.013 0.000 1.049 57 V CA -0.201 62.089 62.300 -0.016 0.000 0.932 57 V CB 0.089 31.902 31.823 -0.017 0.000 1.011 57 V HN 1.134 nan 8.190 nan 0.000 0.475 58 T N 3.600 118.146 114.554 -0.014 0.000 2.937 58 T HA 0.091 4.441 4.350 -0.000 0.000 0.260 58 T C 0.633 175.327 174.700 -0.010 0.000 1.051 58 T CA 0.879 62.973 62.100 -0.011 0.000 1.141 58 T CB 0.113 68.975 68.868 -0.011 0.000 0.879 58 T HN 0.517 nan 8.240 nan 0.000 0.459 59 K N 0.169 120.562 120.400 -0.011 0.000 2.422 59 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 59 K C -0.214 176.379 176.600 -0.011 0.000 0.933 59 K CA -0.645 55.636 56.287 -0.010 0.000 0.798 59 K CB 2.599 35.093 32.500 -0.010 0.000 1.238 59 K HN 0.296 nan 8.250 nan 0.000 0.428 60 G N 0.221 109.015 108.800 -0.010 0.000 2.339 60 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.275 60 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.275 60 G C -0.871 174.024 174.900 -0.009 0.000 1.323 60 G CA -0.675 44.419 45.100 -0.010 0.000 0.927 60 G HN 0.590 nan 8.290 nan 0.000 0.486 61 T N -0.120 114.428 114.554 -0.009 0.000 2.932 61 T HA 0.449 4.799 4.350 -0.000 0.000 0.312 61 T C -1.147 173.549 174.700 -0.007 0.000 1.071 61 T CA -0.024 62.072 62.100 -0.008 0.000 1.128 61 T CB 1.474 70.338 68.868 -0.008 0.000 0.984 61 T HN 0.229 nan 8.240 nan 0.000 0.549 62 P HA -0.161 nan 4.420 nan 0.000 0.216 62 P C 1.704 179.000 177.300 -0.006 0.000 1.157 62 P CA 1.155 64.252 63.100 -0.006 0.000 0.880 62 P CB 0.084 31.781 31.700 -0.005 0.000 0.791 63 E N -1.347 118.849 120.200 -0.006 0.000 2.110 63 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 63 E C 1.914 178.509 176.600 -0.008 0.000 0.988 63 E CA 1.156 57.552 56.400 -0.007 0.000 0.804 63 E CB -0.564 29.132 29.700 -0.007 0.000 0.745 63 E HN 0.253 nan 8.360 nan 0.000 0.458 64 M N 0.252 119.847 119.600 -0.009 0.000 2.288 64 M HA -0.005 4.475 4.480 -0.000 0.000 0.266 64 M C 1.173 177.467 176.300 -0.011 0.000 1.072 64 M CA 0.537 55.830 55.300 -0.011 0.000 1.132 64 M CB -0.569 32.023 32.600 -0.013 0.000 1.386 64 M HN -0.097 nan 8.290 nan 0.000 0.432 65 R N 0.577 121.072 120.500 -0.010 0.000 2.756 65 R HA -0.024 4.316 4.340 -0.000 0.000 0.264 65 R C 0.617 176.912 176.300 -0.008 0.000 1.026 65 R CA 0.393 56.488 56.100 -0.009 0.000 1.121 65 R CB 0.351 30.646 30.300 -0.008 0.000 0.999 65 R HN 0.274 nan 8.270 nan 0.000 0.449 66 R N -0.113 120.382 120.500 -0.008 0.000 4.010 66 R HA -0.257 4.083 4.340 -0.000 0.000 0.409 66 R C -0.425 175.870 176.300 -0.007 0.000 1.120 66 R CA 1.250 57.346 56.100 -0.007 0.000 1.244 66 R CB -0.998 29.299 30.300 -0.005 0.000 1.799 66 R HN 0.692 nan 8.270 nan 0.000 0.559 67 Q N 0.658 120.452 119.800 -0.009 0.000 2.299 67 Q HA 0.365 4.705 4.340 -0.000 0.000 0.246 67 Q C -0.304 175.690 176.000 -0.010 0.000 0.935 67 Q CA -0.195 55.603 55.803 -0.009 0.000 0.887 67 Q CB 1.787 30.518 28.738 -0.011 0.000 1.223 67 Q HN -0.073 nan 8.270 nan 0.000 0.439 68 V N 5.060 124.969 119.914 -0.008 0.000 2.333 68 V HA 0.395 4.515 4.120 -0.000 0.000 0.274 68 V C -0.163 175.924 176.094 -0.011 0.000 1.028 68 V CA -0.208 62.087 62.300 -0.008 0.000 0.851 68 V CB 0.353 32.174 31.823 -0.003 0.000 1.000 68 V HN 0.561 nan 8.190 nan 0.000 0.456 69 L N 3.500 124.713 121.223 -0.017 0.000 2.341 69 L HA 0.665 5.005 4.340 -0.000 0.000 0.254 69 L C -0.146 176.706 176.870 -0.031 0.000 1.040 69 L CA -0.897 53.929 54.840 -0.023 0.000 0.837 69 L CB 2.405 44.446 42.059 -0.030 0.000 1.425 69 L HN 0.435 nan 8.230 nan 0.000 0.414 70 E N 0.202 120.377 120.200 -0.042 0.000 2.283 70 E HA 0.766 5.116 4.350 -0.000 0.000 0.267 70 E C -0.836 175.708 176.600 -0.093 0.000 1.045 70 E CA -0.575 55.789 56.400 -0.060 0.000 0.884 70 E CB 2.130 31.790 29.700 -0.067 0.000 1.106 70 E HN 0.625 nan 8.360 nan 0.000 0.408 71 A N 1.119 123.866 122.820 -0.123 0.000 2.599 71 A HA 0.604 4.924 4.320 -0.000 0.000 0.290 71 A C -1.556 175.886 177.584 -0.237 0.000 1.101 71 A CA -0.605 51.335 52.037 -0.163 0.000 0.674 71 A CB 1.458 20.386 19.000 -0.119 0.000 1.277 71 A HN 0.299 nan 8.150 nan 0.000 0.419 72 V N 0.624 120.360 119.914 -0.297 0.000 2.540 72 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 72 V C -0.328 175.627 176.094 -0.232 0.000 1.035 72 V CA -0.648 61.416 62.300 -0.392 0.000 0.873 72 V CB 1.772 33.145 31.823 -0.750 0.000 0.992 72 V HN 0.727 nan 8.190 nan 0.000 0.428 73 V N 5.796 125.615 119.914 -0.160 0.000 2.415 73 V HA 0.097 4.217 4.120 -0.000 0.000 0.267 73 V C 0.946 176.966 176.094 -0.124 0.000 1.042 73 V CA 0.310 62.538 62.300 -0.121 0.000 1.000 73 V CB 1.044 32.815 31.823 -0.086 0.000 1.015 73 V HN 0.742 nan 8.190 nan 0.000 0.478 74 V N 5.354 125.171 119.914 -0.162 0.000 2.949 74 V HA 0.208 4.328 4.120 -0.000 0.000 0.245 74 V C 0.963 176.828 176.094 -0.383 0.000 1.086 74 V CA 1.089 63.271 62.300 -0.196 0.000 1.097 74 V CB -0.009 31.717 31.823 -0.162 0.000 0.762 74 V HN 0.818 nan 8.190 nan 0.000 0.470 75 R N 0.026 120.272 120.500 -0.423 0.000 2.740 75 R HA 0.647 4.987 4.340 -0.000 0.000 0.273 75 R C -1.295 174.792 176.300 -0.355 0.000 0.998 75 R CA -0.550 55.106 56.100 -0.741 0.000 0.900 75 R CB 2.206 32.095 30.300 -0.684 0.000 1.223 75 R HN 0.406 nan 8.270 nan 0.000 0.466 76 Q N 0.863 120.524 119.800 -0.231 0.000 2.391 76 Q HA 0.398 4.738 4.340 -0.000 0.000 0.279 76 Q C -0.443 175.649 176.000 0.153 0.000 1.028 76 Q CA -1.008 54.792 55.803 -0.006 0.000 0.836 76 Q CB 2.119 30.852 28.738 -0.008 0.000 1.414 76 Q HN 0.463 nan 8.270 nan 0.000 0.397 77 R N 0.500 121.062 120.500 0.103 0.000 2.092 77 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 77 R C 0.200 176.554 176.300 0.090 0.000 1.119 77 R CA 0.875 57.040 56.100 0.108 0.000 0.970 77 R CB 0.014 30.352 30.300 0.062 0.000 0.864 77 R HN 0.433 nan 8.270 nan 0.000 0.440 78 K N 1.992 122.433 120.400 0.070 0.000 2.368 78 K HA 0.089 4.409 4.320 -0.000 0.000 0.282 78 K C -2.457 174.187 176.600 0.073 0.000 1.035 78 K CA -2.004 54.315 56.287 0.054 0.000 0.973 78 K CB 0.680 33.200 32.500 0.035 0.000 0.957 78 K HN -0.222 nan 8.250 nan 0.000 0.474 79 P HA 0.031 nan 4.420 nan 0.000 0.268 79 P C -0.674 176.660 177.300 0.058 0.000 1.208 79 P CA 0.085 63.216 63.100 0.051 0.000 0.777 79 P CB 0.332 32.047 31.700 0.025 0.000 0.875 80 I N -1.569 119.039 120.570 0.064 0.000 2.892 80 I HA 0.668 4.838 4.170 -0.000 0.000 0.306 80 I C -0.592 175.550 176.117 0.042 0.000 1.078 80 I CA -1.466 59.871 61.300 0.062 0.000 1.032 80 I CB 2.853 40.908 38.000 0.091 0.000 1.229 80 I HN 0.099 nan 8.210 nan 0.000 0.435 81 R N 4.011 124.532 120.500 0.035 0.000 2.310 81 R HA 0.517 4.857 4.340 -0.000 0.000 0.324 81 R C -0.776 175.538 176.300 0.025 0.000 0.955 81 R CA -0.647 55.467 56.100 0.024 0.000 0.830 81 R CB 1.227 31.538 30.300 0.019 0.000 1.154 81 R HN 0.777 nan 8.270 nan 0.000 0.458 82 R N 4.216 124.728 120.500 0.020 0.000 2.560 82 R HA 0.171 4.511 4.340 -0.000 0.000 0.270 82 R C -1.680 174.628 176.300 0.013 0.000 1.074 82 R CA -1.811 54.301 56.100 0.019 0.000 1.140 82 R CB 0.713 31.023 30.300 0.017 0.000 1.073 82 R HN 0.464 nan 8.270 nan 0.000 0.527 83 P HA -0.228 nan 4.420 nan 0.000 0.218 83 P C 0.276 177.580 177.300 0.006 0.000 1.150 83 P CA 1.456 64.561 63.100 0.009 0.000 0.841 83 P CB 0.076 31.781 31.700 0.008 0.000 0.784 84 D N -2.151 118.252 120.400 0.005 0.000 2.319 84 D HA 0.077 4.717 4.640 -0.000 0.000 0.230 84 D C 1.452 177.753 176.300 0.002 0.000 1.094 84 D CA 0.485 54.487 54.000 0.003 0.000 0.856 84 D CB -0.959 39.842 40.800 0.001 0.000 0.915 84 D HN 0.248 nan 8.370 nan 0.000 0.517 85 G N -0.160 108.642 108.800 0.004 0.000 2.267 85 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 85 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 85 G C 0.549 175.450 174.900 0.001 0.000 0.998 85 G CA 0.490 45.592 45.100 0.003 0.000 0.620 85 G HN 0.489 nan 8.290 nan 0.000 0.529 86 T N 3.297 117.850 114.554 -0.001 0.000 2.916 86 T HA 0.474 4.824 4.350 -0.000 0.000 0.303 86 T C 0.718 175.415 174.700 -0.006 0.000 1.025 86 T CA -0.063 62.033 62.100 -0.007 0.000 1.142 86 T CB 0.960 69.822 68.868 -0.011 0.000 0.947 86 T HN 0.296 nan 8.240 nan 0.000 0.544 87 R N 1.902 122.396 120.500 -0.011 0.000 2.459 87 R HA 0.585 4.925 4.340 -0.000 0.000 0.281 87 R C -0.760 175.523 176.300 -0.029 0.000 1.050 87 R CA -0.629 55.465 56.100 -0.009 0.000 1.055 87 R CB 1.096 31.392 30.300 -0.007 0.000 1.045 87 R HN 0.394 nan 8.270 nan 0.000 0.495 88 V N 3.312 123.212 119.914 -0.024 0.000 2.525 88 V HA 0.390 4.510 4.120 -0.000 0.000 0.299 88 V C -0.362 175.687 176.094 -0.074 0.000 1.034 88 V CA -0.883 61.367 62.300 -0.083 0.000 0.863 88 V CB 1.869 33.652 31.823 -0.066 0.000 0.999 88 V HN 0.729 nan 8.190 nan 0.000 0.423 89 K N 3.395 123.690 120.400 -0.175 0.000 2.435 89 K HA 0.831 5.151 4.320 -0.000 0.000 0.251 89 K C -1.558 174.881 176.600 -0.270 0.000 0.954 89 K CA -0.734 55.508 56.287 -0.074 0.000 0.820 89 K CB 2.409 34.905 32.500 -0.007 0.000 1.292 89 K HN 0.260 nan 8.250 nan 0.000 0.436 90 F N 0.546 120.497 119.950 0.001 0.000 2.509 90 F HA 0.259 4.786 4.527 -0.000 0.000 0.334 90 F C 1.840 177.639 175.800 -0.001 0.000 1.060 90 F CA -0.888 57.112 58.000 0.000 0.000 0.997 90 F CB 1.168 40.168 39.000 0.000 0.000 1.271 90 F HN 0.768 nan 8.300 nan 0.000 0.488 91 E N 0.420 120.734 120.200 0.190 0.000 2.107 91 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 91 E C -0.293 176.362 176.600 0.093 0.000 0.982 91 E CA 1.239 57.700 56.400 0.101 0.000 0.809 91 E CB -0.086 29.660 29.700 0.076 0.000 0.756 91 E HN 0.769 nan 8.360 nan 0.000 0.459 92 D N -1.129 119.338 120.400 0.112 0.000 2.744 92 D HA 0.178 4.818 4.640 -0.000 0.000 0.304 92 D C -0.660 175.661 176.300 0.035 0.000 1.179 92 D CA -0.759 53.275 54.000 0.058 0.000 1.024 92 D CB 0.068 40.887 40.800 0.032 0.000 1.453 92 D HN -0.191 nan 8.370 nan 0.000 0.529 93 N N -0.683 118.016 118.700 -0.003 0.000 2.372 93 N HA 0.664 5.404 4.740 -0.000 0.000 0.291 93 N C -0.996 174.479 175.510 -0.060 0.000 1.024 93 N CA -0.439 52.587 53.050 -0.039 0.000 0.873 93 N CB 1.836 40.306 38.487 -0.029 0.000 1.206 93 N HN 0.654 nan 8.380 nan 0.000 0.486 94 A N 0.656 123.416 122.820 -0.100 0.000 2.572 94 A HA 0.891 5.211 4.320 -0.000 0.000 0.295 94 A C -1.411 176.104 177.584 -0.115 0.000 1.072 94 A CA -0.634 51.346 52.037 -0.096 0.000 0.691 94 A CB 1.653 20.599 19.000 -0.091 0.000 1.291 94 A HN 0.684 nan 8.150 nan 0.000 0.404 95 A N 0.154 122.915 122.820 -0.098 0.000 2.527 95 A HA 0.813 5.133 4.320 -0.000 0.000 0.293 95 A C -1.407 176.115 177.584 -0.103 0.000 1.117 95 A CA -0.553 51.417 52.037 -0.111 0.000 0.723 95 A CB 1.572 20.509 19.000 -0.105 0.000 1.313 95 A HN 1.516 nan 8.150 nan 0.000 0.411 96 V N 2.137 121.977 119.914 -0.123 0.000 2.444 96 V HA 0.311 4.431 4.120 -0.000 0.000 0.294 96 V C -0.081 175.940 176.094 -0.121 0.000 1.022 96 V CA -0.304 61.930 62.300 -0.109 0.000 0.850 96 V CB 1.333 33.093 31.823 -0.106 0.000 0.992 96 V HN 0.751 nan 8.190 nan 0.000 0.426 97 I N 4.828 125.343 120.570 -0.092 0.000 2.775 97 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 97 I C 0.006 176.064 176.117 -0.098 0.000 1.203 97 I CA 0.677 61.924 61.300 -0.088 0.000 1.433 97 I CB 0.532 38.495 38.000 -0.062 0.000 1.354 97 I HN 0.278 nan 8.210 nan 0.000 0.579 98 V N 4.705 124.554 119.914 -0.108 0.000 3.078 98 V HA 0.303 4.423 4.120 -0.000 0.000 0.311 98 V C -0.556 175.492 176.094 -0.076 0.000 1.138 98 V CA -0.637 61.599 62.300 -0.108 0.000 1.007 98 V CB 2.384 34.099 31.823 -0.180 0.000 1.045 98 V HN 0.937 nan 8.190 nan 0.000 0.432 99 D N 0.611 120.979 120.400 -0.055 0.000 2.567 99 D HA 0.259 4.899 4.640 -0.000 0.000 0.275 99 D C 0.894 177.175 176.300 -0.032 0.000 1.195 99 D CA -0.342 53.636 54.000 -0.036 0.000 1.087 99 D CB 0.505 41.291 40.800 -0.023 0.000 1.165 99 D HN 0.472 nan 8.370 nan 0.000 0.609 100 E N -0.877 119.312 120.200 -0.018 0.000 2.097 100 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 100 E C 0.944 177.540 176.600 -0.007 0.000 1.000 100 E CA 1.106 57.499 56.400 -0.011 0.000 0.804 100 E CB -0.139 29.560 29.700 -0.002 0.000 0.740 100 E HN 0.391 nan 8.360 nan 0.000 0.454 101 N N 0.390 119.090 118.700 -0.001 0.000 2.322 101 N HA -0.015 4.725 4.740 -0.000 0.000 0.194 101 N C -0.450 175.076 175.510 0.027 0.000 1.126 101 N CA 0.290 53.347 53.050 0.012 0.000 0.845 101 N CB 0.663 39.157 38.487 0.011 0.000 0.976 101 N HN 0.197 nan 8.380 nan 0.000 0.475 102 E N -0.020 120.188 120.200 0.013 0.000 3.413 102 E HA -0.125 4.225 4.350 -0.000 0.000 0.300 102 E C -1.167 175.445 176.600 0.020 0.000 0.891 102 E CA 0.486 56.901 56.400 0.026 0.000 1.050 102 E CB -0.953 28.843 29.700 0.159 0.000 1.534 102 E HN 0.352 nan 8.360 nan 0.000 0.436 103 D N 1.568 121.970 120.400 0.004 0.000 2.264 103 D HA 0.174 4.814 4.640 -0.000 0.000 0.250 103 D C -2.075 174.212 176.300 -0.022 0.000 1.113 103 D CA -1.533 52.468 54.000 0.002 0.000 0.871 103 D CB 0.817 41.619 40.800 0.003 0.000 1.167 103 D HN -0.064 nan 8.370 nan 0.000 0.447 104 P HA -0.013 nan 4.420 nan 0.000 0.265 104 P C 0.669 177.950 177.300 -0.032 0.000 1.187 104 P CA -0.074 63.002 63.100 -0.040 0.000 0.766 104 P CB 1.327 33.007 31.700 -0.033 0.000 0.820 105 R N 2.130 122.607 120.500 -0.038 0.000 2.090 105 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 105 R C 1.392 177.677 176.300 -0.024 0.000 1.110 105 R CA 1.289 57.371 56.100 -0.030 0.000 0.973 105 R CB -0.405 29.874 30.300 -0.034 0.000 0.869 105 R HN 0.660 nan 8.270 nan 0.000 0.440 106 G N -1.657 107.128 108.800 -0.025 0.000 2.525 106 G HA2 0.141 4.101 3.960 -0.000 0.000 0.287 106 G HA3 0.141 4.101 3.960 -0.000 0.000 0.287 106 G C 0.240 175.131 174.900 -0.015 0.000 1.350 106 G CA -0.200 44.888 45.100 -0.020 0.000 1.039 106 G HN 0.148 nan 8.290 nan 0.000 0.513 107 T N -0.428 114.119 114.554 -0.012 0.000 3.018 107 T HA 0.234 4.584 4.350 -0.000 0.000 0.246 107 T C 0.469 175.164 174.700 -0.007 0.000 1.026 107 T CA 0.577 62.672 62.100 -0.008 0.000 1.081 107 T CB 0.163 69.027 68.868 -0.006 0.000 0.970 107 T HN 0.511 nan 8.240 nan 0.000 0.475 108 E N 0.680 120.875 120.200 -0.009 0.000 2.288 108 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 108 E C -1.389 175.204 176.600 -0.011 0.000 0.885 108 E CA -0.621 55.775 56.400 -0.007 0.000 0.767 108 E CB 2.323 32.020 29.700 -0.005 0.000 1.220 108 E HN 0.109 nan 8.360 nan 0.000 0.427 109 L N 2.634 123.852 121.223 -0.009 0.000 2.280 109 L HA 0.436 4.776 4.340 -0.000 0.000 0.287 109 L C -0.141 176.724 176.870 -0.008 0.000 1.023 109 L CA -0.817 54.016 54.840 -0.013 0.000 0.819 109 L CB 0.875 42.926 42.059 -0.013 0.000 1.212 109 L HN 0.323 nan 8.230 nan 0.000 0.420 110 K N 2.079 122.473 120.400 -0.010 0.000 2.202 110 K HA 0.553 4.873 4.320 -0.000 0.000 0.264 110 K C 0.655 177.255 176.600 0.000 0.000 1.010 110 K CA 0.046 56.330 56.287 -0.004 0.000 0.940 110 K CB 0.972 33.469 32.500 -0.006 0.000 0.983 110 K HN 0.786 nan 8.250 nan 0.000 0.475 111 G N 2.219 111.026 108.800 0.012 0.000 2.915 111 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.337 111 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.337 111 G C -2.432 172.490 174.900 0.035 0.000 1.477 111 G CA -0.893 44.223 45.100 0.027 0.000 0.916 111 G HN 0.476 nan 8.290 nan 0.000 0.550 112 P HA 0.662 nan 4.420 nan 0.000 0.286 112 P C 0.127 177.472 177.300 0.076 0.000 1.293 112 P CA -0.289 62.871 63.100 0.099 0.000 0.770 112 P CB 0.884 32.686 31.700 0.170 0.000 1.206 113 I N -1.814 118.820 120.570 0.108 0.000 2.918 113 I HA 0.386 4.556 4.170 -0.000 0.000 0.301 113 I C -0.437 175.764 176.117 0.140 0.000 1.312 113 I CA -1.385 59.938 61.300 0.038 0.000 1.007 113 I CB 2.217 40.228 38.000 0.018 0.000 1.281 113 I HN 0.301 nan 8.210 nan 0.000 0.440 114 A N 3.206 126.077 122.820 0.085 0.000 2.366 114 A HA 0.360 4.680 4.320 -0.000 0.000 0.272 114 A C 1.183 178.839 177.584 0.120 0.000 1.135 114 A CA -0.399 51.767 52.037 0.214 0.000 0.804 114 A CB 0.359 19.471 19.000 0.187 0.000 1.064 114 A HN 0.942 nan 8.150 nan 0.000 0.499 115 R N 1.341 121.910 120.500 0.115 0.000 2.159 115 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 115 R C 0.559 176.893 176.300 0.056 0.000 1.131 115 R CA 2.126 58.270 56.100 0.072 0.000 0.982 115 R CB -0.266 30.069 30.300 0.058 0.000 0.868 115 R HN 0.685 nan 8.270 nan 0.000 0.453 116 E N 0.775 121.013 120.200 0.064 0.000 2.268 116 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 116 E C 1.825 178.450 176.600 0.040 0.000 0.995 116 E CA 1.102 57.529 56.400 0.045 0.000 0.836 116 E CB 0.137 29.868 29.700 0.052 0.000 0.763 116 E HN 0.185 nan 8.360 nan 0.000 0.491 117 V N 0.598 120.554 119.914 0.070 0.000 2.667 117 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 117 V C 2.141 178.298 176.094 0.105 0.000 1.065 117 V CA 1.409 63.784 62.300 0.126 0.000 1.083 117 V CB -0.711 31.196 31.823 0.139 0.000 0.692 117 V HN 0.322 nan 8.190 nan 0.000 0.468 118 A N -0.318 122.537 122.820 0.057 0.000 1.877 118 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 118 A C 2.202 179.775 177.584 -0.019 0.000 1.186 118 A CA 1.896 53.953 52.037 0.034 0.000 0.620 118 A CB -0.534 18.483 19.000 0.028 0.000 0.822 118 A HN 0.560 nan 8.150 nan 0.000 0.443 119 Q N -1.030 118.747 119.800 -0.038 0.000 2.197 119 Q HA -0.200 4.140 4.340 -0.000 0.000 0.207 119 Q C 2.356 178.257 176.000 -0.165 0.000 0.984 119 Q CA 1.618 57.376 55.803 -0.075 0.000 0.869 119 Q CB -0.118 28.585 28.738 -0.059 0.000 0.906 119 Q HN 0.610 nan 8.270 nan 0.000 0.426 120 R N -0.782 119.553 120.500 -0.275 0.000 2.062 120 R HA 0.071 4.411 4.340 -0.000 0.000 0.218 120 R C 0.017 175.834 176.300 -0.805 0.000 1.161 120 R CA 0.464 56.175 56.100 -0.649 0.000 0.994 120 R CB 0.385 30.075 30.300 -1.017 0.000 0.888 120 R HN 0.057 nan 8.270 nan 0.000 0.442 121 F N 0.057 119.997 119.950 -0.016 0.000 2.307 121 F HA 0.331 4.858 4.527 -0.000 0.000 0.369 121 F C 1.247 177.037 175.800 -0.016 0.000 1.076 121 F CA -0.785 57.203 58.000 -0.021 0.000 1.149 121 F CB 1.385 40.367 39.000 -0.029 0.000 1.410 121 F HN 0.097 nan 8.300 nan 0.000 0.481 122 G N 1.144 109.985 108.800 0.068 0.000 2.433 122 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 122 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 122 G C 1.770 176.705 174.900 0.060 0.000 1.186 122 G CA 1.088 46.215 45.100 0.045 0.000 0.779 122 G HN 0.583 nan 8.290 nan 0.000 0.543 123 S N 0.093 115.832 115.700 0.065 0.000 2.469 123 S HA -0.048 4.422 4.470 -0.000 0.000 0.238 123 S C 2.153 176.782 174.600 0.048 0.000 0.998 123 S CA 1.322 59.551 58.200 0.048 0.000 0.957 123 S CB -0.164 63.060 63.200 0.041 0.000 0.764 123 S HN 0.120 nan 8.310 nan 0.000 0.514 124 V N 1.898 121.859 119.914 0.078 0.000 2.379 124 V HA 0.058 4.178 4.120 -0.000 0.000 0.243 124 V C 3.096 179.219 176.094 0.048 0.000 1.035 124 V CA 1.364 63.697 62.300 0.054 0.000 1.035 124 V CB -1.350 30.516 31.823 0.071 0.000 0.673 124 V HN 0.624 nan 8.190 nan 0.000 0.457 125 A N 0.871 123.731 122.820 0.068 0.000 1.877 125 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 125 A C 2.108 179.712 177.584 0.033 0.000 1.186 125 A CA 1.850 53.917 52.037 0.050 0.000 0.620 125 A CB -0.778 18.253 19.000 0.052 0.000 0.822 125 A HN 0.680 nan 8.150 nan 0.000 0.443 126 S N -1.153 114.566 115.700 0.031 0.000 3.120 126 S HA 0.522 4.992 4.470 -0.000 0.000 0.259 126 S C 0.568 175.178 174.600 0.017 0.000 1.191 126 S CA 0.472 58.685 58.200 0.021 0.000 1.257 126 S CB -0.176 63.035 63.200 0.019 0.000 0.964 126 S HN 1.232 nan 8.310 nan 0.000 0.473 127 A N -0.480 122.350 122.820 0.017 0.000 2.726 127 A HA 0.710 5.030 4.320 -0.000 0.000 0.192 127 A C 0.686 178.276 177.584 0.010 0.000 1.412 127 A CA 0.163 52.206 52.037 0.010 0.000 1.073 127 A CB -0.346 18.657 19.000 0.006 0.000 1.331 127 A HN 0.926 nan 8.150 nan 0.000 0.537 128 A N 0.461 123.290 122.820 0.015 0.000 2.440 128 A HA 0.523 4.843 4.320 -0.000 0.000 0.251 128 A C 1.205 178.800 177.584 0.017 0.000 1.089 128 A CA 0.782 52.829 52.037 0.016 0.000 0.779 128 A CB 0.067 19.081 19.000 0.024 0.000 1.022 128 A HN 0.298 nan 8.150 nan 0.000 0.492 129 T N 2.169 116.733 114.554 0.017 0.000 2.809 129 T HA 0.103 4.453 4.350 -0.000 0.000 0.260 129 T C 0.634 175.347 174.700 0.023 0.000 1.039 129 T CA 1.260 63.371 62.100 0.017 0.000 1.141 129 T CB -0.190 68.687 68.868 0.015 0.000 0.869 129 T HN 0.652 nan 8.240 nan 0.000 0.437 130 M N 0.601 120.220 119.600 0.031 0.000 2.464 130 M HA 0.525 5.005 4.480 -0.000 0.000 0.308 130 M C -1.436 174.896 176.300 0.054 0.000 1.127 130 M CA -0.449 54.875 55.300 0.040 0.000 0.913 130 M CB 3.141 35.768 32.600 0.045 0.000 1.689 130 M HN -0.039 nan 8.290 nan 0.000 0.445 131 I N 3.240 123.843 120.570 0.055 0.000 2.493 131 I HA 0.371 4.541 4.170 -0.000 0.000 0.279 131 I C -0.432 175.728 176.117 0.072 0.000 1.045 131 I CA -0.774 60.567 61.300 0.068 0.000 1.106 131 I CB 1.269 39.300 38.000 0.051 0.000 1.216 131 I HN 0.420 nan 8.210 nan 0.000 0.459 132 V N 0.000 119.978 119.914 0.107 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.347 62.300 0.079 0.000 1.235 132 V CB 0.000 31.863 31.823 0.067 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556