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 3izr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKTILASETM EIPEGVTVQV AAKVVTVEGP RGKLTRNFKH LNLDFQLLEG DATA SEQUENCE GRKLQVDAWF GTRRTMAAIR TAISHVQNLI TGVTKGYRYK MRFVYAHFPI DATA SEQUENCE NASITNSNTA IEIRNFLGEK KVRKVDMLEG VTILRSEKVK DELVLDGNDI DATA SEQUENCE ELVSRSAALI NQKCHVKNKD IRKFLDGIYV SDKGTITEDA 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 0.000 176.411 176.300 0.185 0.000 1.140 1 M CA 0.000 55.391 55.300 0.152 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 K N -0.891 119.566 120.400 0.094 0.000 1.956 2 K HA 0.720 5.040 4.320 0.000 0.000 0.245 2 K C 0.026 176.519 176.600 -0.178 0.000 1.015 2 K CA -0.146 56.133 56.287 -0.014 0.000 0.864 2 K CB 1.694 34.210 32.500 0.027 0.000 1.570 2 K HN 0.458 nan 8.250 nan 0.000 0.577 3 T N -0.745 113.638 114.554 -0.284 0.000 2.818 3 T HA 0.450 4.800 4.350 0.000 0.000 0.177 3 T C -0.776 173.784 174.700 -0.234 0.000 0.760 3 T CA -0.057 61.933 62.100 -0.184 0.000 1.490 3 T CB 0.287 69.087 68.868 -0.112 0.000 2.555 3 T HN 0.342 nan 8.240 nan 0.000 0.410 4 I N -0.342 120.111 120.570 -0.195 0.000 3.149 4 I HA 0.783 4.953 4.170 0.000 0.000 0.310 4 I C -2.068 173.987 176.117 -0.104 0.000 1.343 4 I CA -0.906 60.321 61.300 -0.123 0.000 0.955 4 I CB 1.921 39.898 38.000 -0.038 0.000 1.309 4 I HN 0.664 nan 8.210 nan 0.000 0.478 5 L N 2.578 123.770 121.223 -0.052 0.000 2.828 5 L HA 1.012 5.352 4.340 0.000 0.000 0.264 5 L C -1.542 175.305 176.870 -0.040 0.000 1.106 5 L CA 0.104 54.911 54.840 -0.055 0.000 0.955 5 L CB 1.849 43.863 42.059 -0.074 0.000 1.558 5 L HN 0.955 nan 8.230 nan 0.000 0.386 6 A N -0.393 122.386 122.820 -0.068 0.000 2.557 6 A HA 0.774 5.094 4.320 0.000 0.000 0.292 6 A C -1.425 176.095 177.584 -0.107 0.000 1.139 6 A CA 0.070 52.066 52.037 -0.068 0.000 0.665 6 A CB 1.207 20.182 19.000 -0.041 0.000 1.285 6 A HN 0.734 nan 8.150 nan 0.000 0.433 7 S N 0.016 115.658 115.700 -0.096 0.000 2.554 7 S HA 0.651 5.122 4.470 0.000 0.000 0.278 7 S C -0.575 173.972 174.600 -0.089 0.000 1.242 7 S CA -0.481 57.652 58.200 -0.111 0.000 1.051 7 S CB 1.002 64.146 63.200 -0.094 0.000 0.986 7 S HN 0.578 nan 8.310 nan 0.000 0.502 8 E N 0.698 120.836 120.200 -0.103 0.000 2.199 8 E HA 0.543 4.893 4.350 0.000 0.000 0.269 8 E C -1.012 175.519 176.600 -0.115 0.000 0.899 8 E CA -0.668 55.677 56.400 -0.092 0.000 0.772 8 E CB 2.146 31.796 29.700 -0.083 0.000 1.155 8 E HN 0.639 nan 8.360 nan 0.000 0.408 9 T N 2.809 117.305 114.554 -0.097 0.000 2.886 9 T HA 0.514 4.864 4.350 0.000 0.000 0.292 9 T C -1.006 173.639 174.700 -0.092 0.000 1.012 9 T CA -0.615 61.421 62.100 -0.107 0.000 0.982 9 T CB 0.714 69.530 68.868 -0.087 0.000 1.018 9 T HN 0.345 nan 8.240 nan 0.000 0.451 10 M N 4.071 123.607 119.600 -0.107 0.000 2.243 10 M HA 0.391 4.871 4.480 0.000 0.000 0.324 10 M C -0.266 175.990 176.300 -0.072 0.000 1.031 10 M CA -1.020 54.230 55.300 -0.083 0.000 0.949 10 M CB 1.899 34.445 32.600 -0.090 0.000 1.615 10 M HN 0.568 nan 8.290 nan 0.000 0.430 11 E N 2.454 122.624 120.200 -0.050 0.000 2.414 11 E HA 0.112 4.462 4.350 0.000 0.000 0.263 11 E C -0.743 175.836 176.600 -0.036 0.000 1.000 11 E CA -0.036 56.340 56.400 -0.040 0.000 0.914 11 E CB 0.983 30.666 29.700 -0.029 0.000 0.948 11 E HN 0.438 nan 8.360 nan 0.000 0.444 12 I N 5.132 125.682 120.570 -0.032 0.000 2.365 12 I HA 0.142 4.313 4.170 0.000 0.000 0.291 12 I C -2.124 173.985 176.117 -0.015 0.000 1.004 12 I CA -2.311 58.975 61.300 -0.023 0.000 1.311 12 I CB 0.853 38.840 38.000 -0.022 0.000 1.401 12 I HN 0.277 nan 8.210 nan 0.000 0.491 13 P HA 0.145 nan 4.420 nan 0.000 0.275 13 P C 0.106 177.402 177.300 -0.005 0.000 1.228 13 P CA -0.316 62.779 63.100 -0.008 0.000 0.786 13 P CB 0.565 32.261 31.700 -0.007 0.000 0.927 14 E N 1.553 121.750 120.200 -0.006 0.000 2.171 14 E HA -0.183 4.167 4.350 0.000 0.000 0.197 14 E C 1.582 178.182 176.600 -0.001 0.000 0.997 14 E CA 1.661 58.059 56.400 -0.004 0.000 0.810 14 E CB -1.103 28.594 29.700 -0.004 0.000 0.738 14 E HN 0.604 nan 8.360 nan 0.000 0.467 15 G N 1.006 109.806 108.800 -0.001 0.000 2.848 15 G HA2 0.120 4.080 3.960 0.000 0.000 0.208 15 G HA3 0.120 4.080 3.960 0.000 0.000 0.208 15 G C 0.263 175.165 174.900 0.005 0.000 1.152 15 G CA 0.006 45.106 45.100 0.001 0.000 0.789 15 G HN 0.112 nan 8.290 nan 0.000 0.531 16 V N -0.139 119.779 119.914 0.006 0.000 2.540 16 V HA 0.561 4.681 4.120 0.000 0.000 0.302 16 V C -0.057 176.043 176.094 0.011 0.000 1.035 16 V CA -0.705 61.602 62.300 0.011 0.000 0.873 16 V CB 1.811 33.642 31.823 0.014 0.000 0.992 16 V HN 0.065 nan 8.190 nan 0.000 0.428 17 T N 3.603 118.166 114.554 0.015 0.000 2.945 17 T HA 0.784 5.134 4.350 0.000 0.000 0.286 17 T C -0.962 173.752 174.700 0.023 0.000 1.025 17 T CA -0.305 61.805 62.100 0.015 0.000 1.039 17 T CB 1.629 70.506 68.868 0.015 0.000 1.068 17 T HN 0.407 nan 8.240 nan 0.000 0.497 18 V N 3.225 123.152 119.914 0.022 0.000 2.876 18 V HA 0.643 4.763 4.120 0.000 0.000 0.312 18 V C -0.667 175.449 176.094 0.036 0.000 1.085 18 V CA -0.758 61.562 62.300 0.034 0.000 0.945 18 V CB 2.075 33.914 31.823 0.027 0.000 1.017 18 V HN 0.929 nan 8.190 nan 0.000 0.428 19 Q N 1.799 121.629 119.800 0.050 0.000 2.315 19 Q HA 0.755 5.096 4.340 0.000 0.000 0.273 19 Q C -2.266 173.776 176.000 0.071 0.000 1.053 19 Q CA -0.426 55.407 55.803 0.050 0.000 0.817 19 Q CB 2.618 31.380 28.738 0.040 0.000 1.326 19 Q HN 0.556 nan 8.270 nan 0.000 0.423 20 V N 1.716 121.677 119.914 0.078 0.000 2.604 20 V HA 0.960 5.080 4.120 0.000 0.000 0.305 20 V C -0.873 175.268 176.094 0.079 0.000 1.043 20 V CA -0.485 61.877 62.300 0.104 0.000 0.888 20 V CB 1.539 33.453 31.823 0.152 0.000 0.995 20 V HN 0.837 nan 8.190 nan 0.000 0.429 21 A N 3.377 126.239 122.820 0.070 0.000 2.488 21 A HA 0.951 5.272 4.320 0.000 0.000 0.298 21 A C 0.214 177.830 177.584 0.053 0.000 1.044 21 A CA 0.206 52.277 52.037 0.056 0.000 0.693 21 A CB 1.531 20.557 19.000 0.042 0.000 1.272 21 A HN 2.405 nan 8.150 nan 0.000 0.402 22 A N 1.982 124.834 122.820 0.055 0.000 5.391 22 A HA -0.240 4.080 4.320 0.000 0.000 0.315 22 A C 0.824 178.447 177.584 0.066 0.000 1.874 22 A CA 1.996 54.066 52.037 0.054 0.000 0.714 22 A CB -1.424 17.598 19.000 0.037 0.000 1.335 22 A HN 1.057 nan 8.150 nan 0.000 0.382 23 K N -0.531 119.898 120.400 0.047 0.000 2.593 23 K HA 0.480 4.800 4.320 0.000 0.000 0.208 23 K C -0.937 175.659 176.600 -0.005 0.000 1.051 23 K CA 0.164 56.471 56.287 0.034 0.000 1.111 23 K CB 0.709 33.237 32.500 0.048 0.000 0.849 23 K HN 0.393 nan 8.250 nan 0.000 0.479 24 V N 1.439 121.359 119.914 0.010 0.000 2.435 24 V HA 0.262 4.382 4.120 0.000 0.000 0.290 24 V C -0.352 175.758 176.094 0.027 0.000 1.030 24 V CA -0.895 61.411 62.300 0.010 0.000 0.881 24 V CB 1.827 33.658 31.823 0.014 0.000 0.983 24 V HN -0.078 nan 8.190 nan 0.000 0.445 25 V N 4.835 124.769 119.914 0.033 0.000 2.513 25 V HA 0.670 4.791 4.120 0.000 0.000 0.299 25 V C -0.015 176.133 176.094 0.090 0.000 1.035 25 V CA 0.108 62.458 62.300 0.082 0.000 0.889 25 V CB 2.415 34.307 31.823 0.116 0.000 0.988 25 V HN 0.989 nan 8.190 nan 0.000 0.440 26 T N 6.058 120.662 114.554 0.084 0.000 2.792 26 T HA 0.620 4.970 4.350 0.000 0.000 0.280 26 T C -0.703 174.041 174.700 0.073 0.000 0.990 26 T CA -0.329 61.813 62.100 0.070 0.000 0.960 26 T CB 1.412 70.310 68.868 0.051 0.000 0.939 26 T HN 0.552 nan 8.240 nan 0.000 0.439 27 V N 3.910 123.868 119.914 0.075 0.000 2.448 27 V HA 0.525 4.645 4.120 0.000 0.000 0.295 27 V C -0.251 175.877 176.094 0.057 0.000 1.025 27 V CA -0.796 61.546 62.300 0.069 0.000 0.859 27 V CB 1.690 33.565 31.823 0.087 0.000 0.988 27 V HN 0.858 nan 8.190 nan 0.000 0.431 28 E N 2.741 122.967 120.200 0.044 0.000 2.275 28 E HA 0.742 5.092 4.350 0.000 0.000 0.270 28 E C -0.153 176.465 176.600 0.030 0.000 0.882 28 E CA -0.573 55.849 56.400 0.037 0.000 0.758 28 E CB 2.957 32.675 29.700 0.031 0.000 1.195 28 E HN 0.844 nan 8.360 nan 0.000 0.419 29 G N 1.483 110.300 108.800 0.029 0.000 2.749 29 G HA2 0.402 4.362 3.960 0.000 0.000 0.300 29 G HA3 0.402 4.362 3.960 0.000 0.000 0.300 29 G C -2.410 172.502 174.900 0.019 0.000 1.352 29 G CA -0.895 44.218 45.100 0.021 0.000 0.789 29 G HN 0.254 nan 8.290 nan 0.000 0.509 30 P HA 0.038 nan 4.420 nan 0.000 0.241 30 P C 1.108 178.417 177.300 0.014 0.000 1.191 30 P CA 0.357 63.464 63.100 0.012 0.000 0.771 30 P CB 0.486 32.190 31.700 0.007 0.000 0.929 31 R N 0.453 120.964 120.500 0.017 0.000 2.300 31 R HA 0.349 4.689 4.340 0.000 0.000 0.199 31 R C 0.921 177.241 176.300 0.033 0.000 0.920 31 R CA 0.796 56.910 56.100 0.023 0.000 1.046 31 R CB -0.202 30.110 30.300 0.021 0.000 0.984 31 R HN 0.231 nan 8.270 nan 0.000 0.493 32 G N -0.701 108.119 108.800 0.033 0.000 2.260 32 G HA2 -0.051 3.909 3.960 0.000 0.000 0.250 32 G HA3 -0.051 3.909 3.960 0.000 0.000 0.250 32 G C -1.721 173.203 174.900 0.040 0.000 1.340 32 G CA -0.367 44.755 45.100 0.035 0.000 1.056 32 G HN 0.189 nan 8.290 nan 0.000 0.471 33 K N -0.456 119.969 120.400 0.042 0.000 2.259 33 K HA 0.837 5.157 4.320 0.000 0.000 0.249 33 K C -1.455 175.175 176.600 0.049 0.000 0.942 33 K CA -0.910 55.402 56.287 0.042 0.000 0.816 33 K CB 1.782 34.302 32.500 0.033 0.000 1.155 33 K HN 0.670 nan 8.250 nan 0.000 0.428 34 L N 2.379 123.635 121.223 0.056 0.000 2.505 34 L HA 0.404 4.745 4.340 0.000 0.000 0.266 34 L C -1.556 175.349 176.870 0.058 0.000 0.954 34 L CA -0.315 54.560 54.840 0.058 0.000 0.852 34 L CB 2.560 44.668 42.059 0.083 0.000 1.282 34 L HN 0.711 nan 8.230 nan 0.000 0.403 35 T N 4.276 118.853 114.554 0.038 0.000 2.847 35 T HA 0.614 4.964 4.350 0.000 0.000 0.291 35 T C -0.596 174.112 174.700 0.015 0.000 0.998 35 T CA -0.576 61.545 62.100 0.035 0.000 0.967 35 T CB 1.307 70.187 68.868 0.020 0.000 0.954 35 T HN 0.510 nan 8.240 nan 0.000 0.441 36 R N 2.226 122.750 120.500 0.040 0.000 2.774 36 R HA 0.501 4.841 4.340 0.000 0.000 0.272 36 R C -1.064 175.224 176.300 -0.021 0.000 1.000 36 R CA -1.033 55.043 56.100 -0.040 0.000 0.906 36 R CB 1.909 32.142 30.300 -0.113 0.000 1.227 36 R HN 0.422 nan 8.270 nan 0.000 0.468 37 N N 1.485 120.071 118.700 -0.190 0.000 2.392 37 N HA 0.247 4.987 4.740 0.000 0.000 0.283 37 N C -0.876 174.435 175.510 -0.331 0.000 1.003 37 N CA -0.169 52.792 53.050 -0.147 0.000 0.892 37 N CB 0.953 39.375 38.487 -0.109 0.000 1.193 37 N HN 0.449 nan 8.380 nan 0.000 0.487 38 F N 1.948 121.733 119.950 -0.276 0.000 2.708 38 F HA 0.183 4.710 4.527 0.000 0.000 0.300 38 F C 0.405 176.165 175.800 -0.066 0.000 1.118 38 F CA -0.622 57.224 58.000 -0.257 0.000 1.307 38 F CB 0.156 38.736 39.000 -0.700 0.000 0.986 38 F HN 0.363 nan 8.300 nan 0.000 0.522 39 K N 0.649 121.082 120.400 0.055 0.000 2.477 39 K HA -0.007 4.314 4.320 0.000 0.000 0.275 39 K C -0.538 176.190 176.600 0.212 0.000 1.054 39 K CA 0.881 57.228 56.287 0.100 0.000 1.135 39 K CB -0.296 32.229 32.500 0.042 0.000 0.854 39 K HN 0.368 nan 8.250 nan 0.000 0.484 40 H N 1.080 120.194 119.070 0.075 0.000 2.950 40 H HA 0.184 4.740 4.556 0.000 0.000 0.307 40 H C -0.976 174.406 175.328 0.090 0.000 1.403 40 H CA -1.030 55.066 56.048 0.080 0.000 1.145 40 H CB 0.861 30.681 29.762 0.096 0.000 1.844 40 H HN 0.552 nan 8.280 nan 0.000 0.515 41 L N 0.838 121.957 121.223 -0.173 0.000 2.534 41 L HA 0.173 4.513 4.340 0.000 0.000 0.271 41 L C 0.387 177.339 176.870 0.137 0.000 1.178 41 L CA 0.009 54.842 54.840 -0.010 0.000 0.907 41 L CB -0.528 41.526 42.059 -0.009 0.000 1.164 41 L HN 0.707 nan 8.230 nan 0.000 0.482 42 N N 0.455 119.234 118.700 0.131 0.000 2.708 42 N HA -0.257 4.483 4.740 0.000 0.000 0.251 42 N C -0.584 175.009 175.510 0.139 0.000 1.123 42 N CA 1.552 54.719 53.050 0.195 0.000 0.739 42 N CB -1.149 37.506 38.487 0.279 0.000 1.113 42 N HN 0.774 nan 8.380 nan 0.000 0.561 43 L N -0.742 120.545 121.223 0.107 0.000 2.409 43 L HA 0.544 4.885 4.340 0.000 0.000 0.272 43 L C -1.202 175.714 176.870 0.078 0.000 0.980 43 L CA -0.619 54.245 54.840 0.039 0.000 0.826 43 L CB 1.377 43.522 42.059 0.144 0.000 1.268 43 L HN -0.092 nan 8.230 nan 0.000 0.407 44 D N 3.450 123.842 120.400 -0.012 0.000 2.340 44 D HA 0.424 5.064 4.640 0.000 0.000 0.240 44 D C -1.776 174.593 176.300 0.116 0.000 1.001 44 D CA -0.100 53.954 54.000 0.090 0.000 0.888 44 D CB 2.652 43.521 40.800 0.115 0.000 1.310 44 D HN 0.439 nan 8.370 nan 0.000 0.474 45 F N 2.069 122.013 119.950 -0.009 0.000 2.579 45 F HA 0.295 4.822 4.527 0.000 0.000 0.325 45 F C -0.904 174.874 175.800 -0.036 0.000 1.162 45 F CA -0.394 57.577 58.000 -0.047 0.000 0.946 45 F CB 1.579 40.558 39.000 -0.034 0.000 1.211 45 F HN 0.124 nan 8.300 nan 0.000 0.447 46 Q N 4.087 123.808 119.800 -0.131 0.000 2.575 46 Q HA 0.538 4.879 4.340 0.000 0.000 0.290 46 Q C -2.388 173.539 176.000 -0.122 0.000 0.963 46 Q CA -0.777 55.009 55.803 -0.029 0.000 0.783 46 Q CB 2.254 30.998 28.738 0.011 0.000 1.467 46 Q HN 0.725 nan 8.270 nan 0.000 0.402 47 L N 2.497 123.694 121.223 -0.044 0.000 2.294 47 L HA 0.561 4.901 4.340 0.000 0.000 0.283 47 L C -1.458 175.392 176.870 -0.034 0.000 1.015 47 L CA -0.270 54.537 54.840 -0.054 0.000 0.831 47 L CB 1.065 43.117 42.059 -0.013 0.000 1.217 47 L HN 0.781 nan 8.230 nan 0.000 0.420 48 L N 5.848 127.043 121.223 -0.047 0.000 2.328 48 L HA 0.370 4.711 4.340 0.000 0.000 0.280 48 L C -0.512 176.344 176.870 -0.022 0.000 1.111 48 L CA -0.116 54.707 54.840 -0.029 0.000 0.909 48 L CB -0.461 41.577 42.059 -0.036 0.000 1.277 48 L HN 0.766 nan 8.230 nan 0.000 0.433 49 E N 2.370 122.564 120.200 -0.011 0.000 7.387 49 E HA -0.151 4.199 4.350 0.000 0.000 0.318 49 E C 0.085 176.679 176.600 -0.010 0.000 0.824 49 E CA 0.520 56.916 56.400 -0.007 0.000 1.347 49 E CB -0.423 29.272 29.700 -0.007 0.000 0.927 49 E HN 0.837 nan 8.360 nan 0.000 0.269 50 G N 1.749 110.547 108.800 -0.003 0.000 2.340 50 G HA2 0.377 4.337 3.960 0.000 0.000 0.245 50 G HA3 0.377 4.337 3.960 0.000 0.000 0.245 50 G C 1.230 176.128 174.900 -0.003 0.000 1.294 50 G CA 0.416 45.515 45.100 -0.002 0.000 0.896 50 G HN 1.310 nan 8.290 nan 0.000 0.522 51 G N 1.377 110.173 108.800 -0.006 0.000 2.176 51 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 51 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 51 G C 1.023 175.916 174.900 -0.011 0.000 0.979 51 G CA 0.904 46.000 45.100 -0.006 0.000 0.641 51 G HN 0.883 nan 8.290 nan 0.000 0.530 52 R N -0.299 120.191 120.500 -0.017 0.000 2.081 52 R HA 0.425 4.765 4.340 0.000 0.000 0.158 52 R C -0.127 176.153 176.300 -0.033 0.000 1.886 52 R CA 0.450 56.537 56.100 -0.022 0.000 1.479 52 R CB 0.436 30.724 30.300 -0.020 0.000 1.254 52 R HN 0.199 nan 8.270 nan 0.000 0.475 53 K N 1.174 121.548 120.400 -0.045 0.000 2.482 53 K HA 0.350 4.670 4.320 0.000 0.000 0.251 53 K C -1.505 175.037 176.600 -0.096 0.000 0.936 53 K CA -0.497 55.750 56.287 -0.066 0.000 0.791 53 K CB 2.654 35.117 32.500 -0.062 0.000 1.213 53 K HN 0.127 nan 8.250 nan 0.000 0.428 54 L N 2.932 124.074 121.223 -0.135 0.000 2.292 54 L HA 0.303 4.644 4.340 0.000 0.000 0.284 54 L C -0.625 176.083 176.870 -0.270 0.000 1.065 54 L CA -0.116 54.587 54.840 -0.229 0.000 0.806 54 L CB 1.086 42.986 42.059 -0.264 0.000 1.175 54 L HN 0.635 nan 8.230 nan 0.000 0.431 55 Q N 3.498 123.106 119.800 -0.319 0.000 2.353 55 Q HA 0.524 4.864 4.340 0.000 0.000 0.268 55 Q C -1.815 173.946 176.000 -0.398 0.000 1.045 55 Q CA -0.609 55.026 55.803 -0.279 0.000 0.811 55 Q CB 2.587 31.224 28.738 -0.169 0.000 1.305 55 Q HN 0.527 nan 8.270 nan 0.000 0.447 56 V N 5.127 124.848 119.914 -0.322 0.000 2.487 56 V HA 0.602 4.722 4.120 0.000 0.000 0.298 56 V C -1.695 174.287 176.094 -0.187 0.000 1.028 56 V CA -0.172 61.972 62.300 -0.261 0.000 0.860 56 V CB 1.721 33.414 31.823 -0.217 0.000 0.991 56 V HN 0.988 nan 8.190 nan 0.000 0.427 57 D N 5.462 125.738 120.400 -0.207 0.000 2.602 57 D HA 0.769 5.409 4.640 0.000 0.000 0.236 57 D C -0.935 175.079 176.300 -0.477 0.000 1.209 57 D CA -0.504 53.311 54.000 -0.309 0.000 0.831 57 D CB 2.482 43.091 40.800 -0.319 0.000 1.478 57 D HN 0.942 nan 8.370 nan 0.000 0.438 58 A N 0.075 122.545 122.820 -0.585 0.000 2.604 58 A HA 0.472 4.792 4.320 0.000 0.000 0.295 58 A C -1.127 176.099 177.584 -0.596 0.000 1.067 58 A CA -0.891 50.764 52.037 -0.637 0.000 0.683 58 A CB 1.290 20.177 19.000 -0.188 0.000 1.281 58 A HN 0.576 nan 8.150 nan 0.000 0.407 59 W N 0.241 121.618 121.300 0.128 0.000 3.239 59 W HA 0.373 5.033 4.660 0.000 0.000 0.348 59 W C -0.478 176.171 176.519 0.218 0.000 1.183 59 W CA -0.102 57.322 57.345 0.132 0.000 1.819 59 W CB 0.134 29.661 29.460 0.111 0.000 1.091 59 W HN 0.506 nan 8.180 nan 0.000 0.629 60 F N 0.152 120.169 119.950 0.112 0.000 2.581 60 F HA 0.678 5.206 4.527 0.000 0.000 0.311 60 F C -0.146 175.683 175.800 0.047 0.000 1.113 60 F CA -0.848 57.209 58.000 0.094 0.000 0.935 60 F CB 1.525 40.593 39.000 0.114 0.000 1.232 60 F HN -0.159 nan 8.300 nan 0.000 0.445 61 G N 2.058 110.463 108.800 -0.658 0.000 2.718 61 G HA2 0.587 4.547 3.960 0.000 0.000 0.295 61 G HA3 0.587 4.547 3.960 0.000 0.000 0.295 61 G C -1.728 172.889 174.900 -0.472 0.000 1.421 61 G CA -0.561 44.307 45.100 -0.387 0.000 0.902 61 G HN 0.824 nan 8.290 nan 0.000 0.501 62 T N -1.025 113.390 114.554 -0.231 0.000 2.693 62 T HA 0.379 4.730 4.350 0.000 0.000 0.304 62 T C 1.131 175.792 174.700 -0.066 0.000 1.471 62 T CA -0.397 61.612 62.100 -0.152 0.000 0.993 62 T CB 1.722 70.518 68.868 -0.119 0.000 1.554 62 T HN 0.535 nan 8.240 nan 0.000 0.496 63 R N 0.767 121.244 120.500 -0.037 0.000 2.091 63 R HA 0.031 4.371 4.340 0.000 0.000 0.238 63 R C 2.244 178.544 176.300 -0.001 0.000 1.136 63 R CA 2.280 58.369 56.100 -0.019 0.000 0.959 63 R CB -0.366 29.928 30.300 -0.011 0.000 0.856 63 R HN 0.424 nan 8.270 nan 0.000 0.437 64 R N -0.452 120.060 120.500 0.019 0.000 2.073 64 R HA -0.039 4.301 4.340 0.000 0.000 0.234 64 R C 1.844 178.184 176.300 0.066 0.000 1.134 64 R CA 2.478 58.606 56.100 0.047 0.000 0.952 64 R CB -0.929 29.416 30.300 0.074 0.000 0.850 64 R HN 0.310 nan 8.270 nan 0.000 0.433 65 T N 0.817 115.414 114.554 0.071 0.000 2.708 65 T HA -0.142 4.208 4.350 0.000 0.000 0.266 65 T C 1.844 176.566 174.700 0.036 0.000 1.037 65 T CA 1.829 63.985 62.100 0.092 0.000 1.146 65 T CB -0.173 68.728 68.868 0.054 0.000 0.865 65 T HN 0.214 nan 8.240 nan 0.000 0.435 66 M N 0.898 120.496 119.600 -0.003 0.000 2.159 66 M HA -0.057 4.424 4.480 0.000 0.000 0.263 66 M C 2.828 179.114 176.300 -0.024 0.000 1.063 66 M CA 1.424 56.712 55.300 -0.020 0.000 1.110 66 M CB -0.526 32.055 32.600 -0.031 0.000 1.374 66 M HN 0.330 nan 8.290 nan 0.000 0.411 67 A N 0.522 123.330 122.820 -0.021 0.000 1.902 67 A HA -0.062 4.258 4.320 0.000 0.000 0.217 67 A C 2.386 179.929 177.584 -0.068 0.000 1.181 67 A CA 1.938 53.953 52.037 -0.035 0.000 0.623 67 A CB -0.892 18.095 19.000 -0.023 0.000 0.818 67 A HN 0.492 nan 8.150 nan 0.000 0.443 68 A N -0.081 122.687 122.820 -0.086 0.000 1.902 68 A HA -0.082 4.238 4.320 0.000 0.000 0.217 68 A C 2.100 179.600 177.584 -0.140 0.000 1.181 68 A CA 1.542 53.454 52.037 -0.208 0.000 0.623 68 A CB -0.636 18.124 19.000 -0.399 0.000 0.818 68 A HN 0.501 nan 8.150 nan 0.000 0.443 69 I N -1.269 119.270 120.570 -0.052 0.000 2.226 69 I HA -0.244 3.927 4.170 0.000 0.000 0.245 69 I C 2.674 178.781 176.117 -0.016 0.000 1.100 69 I CA 1.604 62.900 61.300 -0.008 0.000 1.374 69 I CB -0.231 37.766 38.000 -0.005 0.000 1.057 69 I HN 0.208 nan 8.210 nan 0.000 0.413 70 R N 0.619 121.096 120.500 -0.038 0.000 2.081 70 R HA -0.123 4.218 4.340 0.000 0.000 0.235 70 R C 2.292 178.553 176.300 -0.065 0.000 1.131 70 R CA 1.917 57.993 56.100 -0.041 0.000 0.960 70 R CB -0.748 29.528 30.300 -0.039 0.000 0.856 70 R HN 0.262 nan 8.270 nan 0.000 0.436 71 T N 0.098 114.580 114.554 -0.120 0.000 2.746 71 T HA -0.130 4.221 4.350 0.000 0.000 0.267 71 T C 1.786 176.313 174.700 -0.289 0.000 1.039 71 T CA 1.387 63.340 62.100 -0.246 0.000 1.142 71 T CB -0.442 68.236 68.868 -0.316 0.000 0.866 71 T HN 0.406 nan 8.240 nan 0.000 0.444 72 A N 1.045 123.829 122.820 -0.060 0.000 1.902 72 A HA -0.023 4.297 4.320 0.000 0.000 0.217 72 A C 2.314 180.079 177.584 0.302 0.000 1.181 72 A CA 1.242 53.449 52.037 0.284 0.000 0.623 72 A CB -0.840 18.372 19.000 0.354 0.000 0.818 72 A HN 0.520 nan 8.150 nan 0.000 0.443 73 I N -0.346 120.298 120.570 0.123 0.000 2.226 73 I HA -0.223 3.947 4.170 0.000 0.000 0.245 73 I C 2.492 178.672 176.117 0.105 0.000 1.100 73 I CA 1.574 62.924 61.300 0.084 0.000 1.374 73 I CB -0.029 37.982 38.000 0.020 0.000 1.057 73 I HN 0.287 nan 8.210 nan 0.000 0.413 74 S N -0.152 115.592 115.700 0.073 0.000 2.368 74 S HA -0.222 4.248 4.470 0.000 0.000 0.225 74 S C 1.868 176.585 174.600 0.195 0.000 1.030 74 S CA 1.080 59.331 58.200 0.086 0.000 0.999 74 S CB -0.503 62.707 63.200 0.016 0.000 0.844 74 S HN 0.514 nan 8.310 nan 0.000 0.459 75 H N 1.115 120.291 119.070 0.177 0.000 2.319 75 H HA -0.061 4.495 4.556 0.000 0.000 0.299 75 H C 2.591 178.094 175.328 0.292 0.000 1.092 75 H CA 1.777 57.967 56.048 0.235 0.000 1.302 75 H CB -1.135 28.835 29.762 0.347 0.000 1.373 75 H HN 0.437 nan 8.280 nan 0.000 0.497 76 V N -0.298 119.872 119.914 0.426 0.000 2.427 76 V HA -0.221 3.900 4.120 0.000 0.000 0.248 76 V C 2.050 178.244 176.094 0.166 0.000 1.051 76 V CA 1.675 64.121 62.300 0.243 0.000 1.048 76 V CB -0.665 31.213 31.823 0.092 0.000 0.666 76 V HN 0.261 nan 8.190 nan 0.000 0.456 77 Q N 0.671 120.557 119.800 0.143 0.000 2.096 77 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 77 Q C 2.324 178.414 176.000 0.150 0.000 0.982 77 Q CA 1.942 57.812 55.803 0.111 0.000 0.850 77 Q CB -0.361 28.429 28.738 0.087 0.000 0.901 77 Q HN 0.696 nan 8.270 nan 0.000 0.422 78 N N 0.280 119.106 118.700 0.210 0.000 2.120 78 N HA -0.130 4.610 4.740 0.000 0.000 0.188 78 N C 1.695 177.393 175.510 0.314 0.000 1.024 78 N CA 0.996 54.222 53.050 0.292 0.000 0.852 78 N CB -0.197 38.457 38.487 0.278 0.000 1.003 78 N HN 0.155 nan 8.380 nan 0.000 0.424 79 L N 1.154 122.522 121.223 0.242 0.000 2.017 79 L HA -0.057 4.284 4.340 0.000 0.000 0.208 79 L C 2.306 179.271 176.870 0.159 0.000 1.073 79 L CA 1.096 56.060 54.840 0.206 0.000 0.745 79 L CB -1.458 40.714 42.059 0.189 0.000 0.894 79 L HN 0.142 nan 8.230 nan 0.000 0.432 80 I N -0.604 120.039 120.570 0.121 0.000 2.226 80 I HA -0.299 3.872 4.170 0.000 0.000 0.245 80 I C 2.607 178.753 176.117 0.048 0.000 1.100 80 I CA 1.522 62.865 61.300 0.071 0.000 1.374 80 I CB -0.429 37.601 38.000 0.050 0.000 1.057 80 I HN 0.272 nan 8.210 nan 0.000 0.413 81 T N 0.102 114.684 114.554 0.047 0.000 2.746 81 T HA -0.105 4.245 4.350 0.000 0.000 0.267 81 T C 1.818 176.464 174.700 -0.089 0.000 1.039 81 T CA 1.598 63.680 62.100 -0.031 0.000 1.142 81 T CB -0.439 68.401 68.868 -0.046 0.000 0.866 81 T HN 0.570 nan 8.240 nan 0.000 0.444 82 G N 0.787 109.604 108.800 0.027 0.000 2.422 82 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 82 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 82 G C 1.656 176.596 174.900 0.067 0.000 1.140 82 G CA 1.230 46.376 45.100 0.078 0.000 0.775 82 G HN 0.582 nan 8.290 nan 0.000 0.545 83 V N -0.767 119.187 119.914 0.068 0.000 3.129 83 V HA 0.045 4.165 4.120 0.000 0.000 0.259 83 V C 2.393 178.499 176.094 0.021 0.000 1.116 83 V CA 2.136 64.466 62.300 0.050 0.000 1.127 83 V CB -0.572 31.284 31.823 0.055 0.000 0.742 83 V HN 0.373 nan 8.190 nan 0.000 0.474 84 T N -1.145 113.409 114.554 0.000 0.000 3.023 84 T HA 0.153 4.504 4.350 0.000 0.000 0.249 84 T C 1.632 176.313 174.700 -0.031 0.000 1.050 84 T CA 0.871 62.964 62.100 -0.012 0.000 1.088 84 T CB 0.066 68.926 68.868 -0.014 0.000 0.946 84 T HN 0.654 nan 8.240 nan 0.000 0.480 85 K N 1.010 121.373 120.400 -0.062 0.000 2.511 85 K HA 0.488 4.808 4.320 0.000 0.000 0.209 85 K C 1.039 177.565 176.600 -0.123 0.000 1.301 85 K CA 0.379 56.611 56.287 -0.092 0.000 0.967 85 K CB 0.581 33.010 32.500 -0.118 0.000 1.109 85 K HN 0.408 nan 8.250 nan 0.000 0.561 86 G N 0.467 109.184 108.800 -0.138 0.000 2.860 86 G HA2 -0.268 3.692 3.960 0.000 0.000 0.553 86 G HA3 -0.268 3.692 3.960 0.000 0.000 0.553 86 G C -1.277 173.392 174.900 -0.386 0.000 1.439 86 G CA -0.261 44.759 45.100 -0.132 0.000 0.879 86 G HN 0.202 nan 8.290 nan 0.000 0.545 87 Y N 0.064 120.391 120.300 0.046 0.000 2.468 87 Y HA 0.787 5.337 4.550 0.000 0.000 0.342 87 Y C 1.019 176.955 175.900 0.060 0.000 1.021 87 Y CA -0.598 57.537 58.100 0.057 0.000 1.079 87 Y CB 2.278 40.812 38.460 0.123 0.000 1.226 87 Y HN 0.685 nan 8.280 nan 0.000 0.460 88 R N 1.850 122.447 120.500 0.163 0.000 2.604 88 R HA 0.448 4.788 4.340 0.000 0.000 0.281 88 R C -2.046 174.286 176.300 0.054 0.000 1.020 88 R CA -0.994 55.190 56.100 0.140 0.000 0.899 88 R CB 2.002 32.333 30.300 0.052 0.000 1.205 88 R HN 0.557 nan 8.270 nan 0.000 0.450 89 Y N 1.337 121.689 120.300 0.087 0.000 2.409 89 Y HA 0.393 4.943 4.550 0.000 0.000 0.339 89 Y C 0.084 176.013 175.900 0.047 0.000 1.033 89 Y CA -0.443 57.695 58.100 0.063 0.000 1.094 89 Y CB 1.918 40.407 38.460 0.048 0.000 1.210 89 Y HN 0.290 nan 8.280 nan 0.000 0.456 90 K N 4.355 124.842 120.400 0.146 0.000 2.397 90 K HA 0.734 5.054 4.320 0.000 0.000 0.253 90 K C -1.815 174.842 176.600 0.095 0.000 0.932 90 K CA -0.581 55.764 56.287 0.097 0.000 0.795 90 K CB 1.054 33.587 32.500 0.056 0.000 1.159 90 K HN 0.838 nan 8.250 nan 0.000 0.424 91 M N 2.938 122.581 119.600 0.072 0.000 2.433 91 M HA 0.423 4.904 4.480 0.000 0.000 0.290 91 M C -0.908 175.390 176.300 -0.003 0.000 1.173 91 M CA -0.616 54.703 55.300 0.032 0.000 0.905 91 M CB 2.825 35.422 32.600 -0.005 0.000 1.692 91 M HN 0.504 nan 8.290 nan 0.000 0.462 92 R N 1.485 121.962 120.500 -0.039 0.000 2.480 92 R HA 0.588 4.928 4.340 0.000 0.000 0.306 92 R C -1.524 174.689 176.300 -0.145 0.000 0.958 92 R CA -0.535 55.559 56.100 -0.011 0.000 0.861 92 R CB 1.223 31.552 30.300 0.048 0.000 1.171 92 R HN 0.587 nan 8.270 nan 0.000 0.445 93 F N 3.062 123.043 119.950 0.050 0.000 2.563 93 F HA 0.146 4.673 4.527 0.000 0.000 0.363 93 F C 0.176 176.000 175.800 0.040 0.000 1.123 93 F CA 0.577 58.625 58.000 0.080 0.000 1.307 93 F CB 1.012 40.143 39.000 0.218 0.000 1.115 93 F HN 0.085 nan 8.300 nan 0.000 0.592 94 V N 4.373 124.377 119.914 0.150 0.000 2.686 94 V HA 0.496 4.616 4.120 0.000 0.000 0.306 94 V C -1.269 174.860 176.094 0.059 0.000 1.065 94 V CA -1.026 61.250 62.300 -0.039 0.000 0.894 94 V CB 1.775 33.625 31.823 0.046 0.000 1.004 94 V HN 0.577 nan 8.190 nan 0.000 0.424 95 Y N 1.528 121.918 120.300 0.150 0.000 2.479 95 Y HA 0.846 5.396 4.550 0.000 0.000 0.338 95 Y C 0.153 176.091 175.900 0.063 0.000 1.055 95 Y CA -0.676 57.500 58.100 0.127 0.000 1.023 95 Y CB 1.878 40.411 38.460 0.121 0.000 1.287 95 Y HN 0.535 nan 8.280 nan 0.000 0.447 96 A N 0.771 123.628 122.820 0.062 0.000 2.456 96 A HA 0.246 4.566 4.320 0.000 0.000 0.237 96 A C 0.616 178.150 177.584 -0.083 0.000 1.217 96 A CA 0.621 52.635 52.037 -0.038 0.000 0.962 96 A CB -0.208 18.795 19.000 0.005 0.000 1.079 96 A HN 1.052 nan 8.150 nan 0.000 0.536 97 H N -2.995 116.014 119.070 -0.102 0.000 3.838 97 H HA 0.417 4.973 4.556 0.000 0.000 0.255 97 H C -0.937 174.191 175.328 -0.333 0.000 1.074 97 H CA 0.016 55.849 56.048 -0.360 0.000 1.143 97 H CB 0.665 29.965 29.762 -0.770 0.000 1.479 97 H HN 0.295 nan 8.280 nan 0.000 0.644 98 F N 2.227 122.303 119.950 0.210 0.000 2.460 98 F HA 0.398 4.925 4.527 0.000 0.000 0.341 98 F C -2.357 173.454 175.800 0.018 0.000 1.130 98 F CA -2.599 55.469 58.000 0.114 0.000 0.962 98 F CB 1.594 40.629 39.000 0.058 0.000 1.171 98 F HN -0.083 nan 8.300 nan 0.000 0.436 99 P HA 0.063 nan 4.420 nan 0.000 0.262 99 P C -0.355 176.775 177.300 -0.283 0.000 1.199 99 P CA 0.462 63.373 63.100 -0.315 0.000 0.763 99 P CB 0.408 31.958 31.700 -0.250 0.000 0.790 100 I N 4.135 124.427 120.570 -0.464 0.000 2.342 100 I HA 0.173 4.343 4.170 0.000 0.000 0.291 100 I C 0.648 176.510 176.117 -0.424 0.000 1.010 100 I CA -0.114 61.023 61.300 -0.271 0.000 1.308 100 I CB 0.672 38.651 38.000 -0.035 0.000 1.400 100 I HN 0.208 nan 8.210 nan 0.000 0.488 101 N N 6.276 124.800 118.700 -0.294 0.000 2.518 101 N HA 0.516 5.257 4.740 0.000 0.000 0.254 101 N C -0.931 174.413 175.510 -0.277 0.000 0.979 101 N CA -0.282 52.592 53.050 -0.294 0.000 0.930 101 N CB 2.179 40.557 38.487 -0.180 0.000 1.152 101 N HN 0.617 nan 8.380 nan 0.000 0.505 102 A N 1.406 123.983 122.820 -0.404 0.000 2.330 102 A HA 0.734 5.054 4.320 0.000 0.000 0.327 102 A C -0.160 177.345 177.584 -0.131 0.000 1.155 102 A CA -0.482 51.389 52.037 -0.276 0.000 0.803 102 A CB 1.403 20.131 19.000 -0.454 0.000 1.208 102 A HN 0.466 nan 8.150 nan 0.000 0.477 103 S N 0.740 116.411 115.700 -0.048 0.000 2.656 103 S HA 0.662 5.132 4.470 0.000 0.000 0.273 103 S C -1.386 173.217 174.600 0.005 0.000 1.168 103 S CA -0.457 57.732 58.200 -0.018 0.000 0.817 103 S CB 1.062 64.244 63.200 -0.030 0.000 1.146 103 S HN 1.187 nan 8.310 nan 0.000 0.475 104 I N 2.551 123.127 120.570 0.009 0.000 2.359 104 I HA 0.550 4.720 4.170 0.000 0.000 0.294 104 I C -0.133 175.986 176.117 0.003 0.000 0.987 104 I CA -0.285 61.022 61.300 0.011 0.000 1.225 104 I CB 1.675 39.685 38.000 0.018 0.000 1.366 104 I HN 0.724 nan 8.210 nan 0.000 0.466 105 T N 2.130 116.685 114.554 0.001 0.000 2.794 105 T HA 0.318 4.668 4.350 0.000 0.000 0.304 105 T C 0.559 175.259 174.700 -0.000 0.000 0.973 105 T CA -0.611 61.487 62.100 -0.002 0.000 0.972 105 T CB 0.184 69.049 68.868 -0.005 0.000 0.952 105 T HN 0.732 nan 8.240 nan 0.000 0.509 106 N N 1.784 120.484 118.700 0.001 0.000 2.244 106 N HA -0.047 4.694 4.740 0.000 0.000 0.183 106 N C 0.860 176.370 175.510 0.000 0.000 1.016 106 N CA 0.569 53.621 53.050 0.002 0.000 0.866 106 N CB 0.119 38.608 38.487 0.004 0.000 0.980 106 N HN 0.571 nan 8.380 nan 0.000 0.430 107 S N 0.486 116.185 115.700 -0.001 0.000 2.513 107 S HA 0.196 4.667 4.470 0.000 0.000 0.276 107 S C -0.104 174.493 174.600 -0.005 0.000 1.254 107 S CA -0.535 57.663 58.200 -0.003 0.000 1.053 107 S CB -0.079 63.119 63.200 -0.003 0.000 0.958 107 S HN 0.442 nan 8.310 nan 0.000 0.491 108 N N 2.841 121.538 118.700 -0.006 0.000 2.681 108 N HA -0.168 4.572 4.740 0.000 0.000 0.259 108 N C -0.304 175.201 175.510 -0.007 0.000 1.066 108 N CA 0.675 53.720 53.050 -0.008 0.000 0.717 108 N CB -1.117 37.365 38.487 -0.009 0.000 0.885 108 N HN 0.789 nan 8.380 nan 0.000 0.547 109 T N -0.203 114.347 114.554 -0.006 0.000 2.561 109 T HA 0.335 4.685 4.350 0.000 0.000 0.245 109 T C 0.489 175.185 174.700 -0.007 0.000 1.071 109 T CA 0.363 62.460 62.100 -0.004 0.000 1.368 109 T CB 0.254 69.120 68.868 -0.004 0.000 1.061 109 T HN 0.690 nan 8.240 nan 0.000 0.511 110 A N 3.599 126.416 122.820 -0.005 0.000 2.601 110 A HA 0.735 5.056 4.320 0.000 0.000 0.291 110 A C -1.075 176.509 177.584 0.000 0.000 1.075 110 A CA -1.180 50.852 52.037 -0.007 0.000 0.671 110 A CB 1.359 20.352 19.000 -0.012 0.000 1.277 110 A HN 0.757 nan 8.150 nan 0.000 0.417 111 I N 1.352 121.924 120.570 0.002 0.000 2.418 111 I HA 0.393 4.563 4.170 0.000 0.000 0.287 111 I C -0.231 175.895 176.117 0.016 0.000 1.008 111 I CA -0.208 61.103 61.300 0.018 0.000 1.104 111 I CB 1.974 39.996 38.000 0.035 0.000 1.264 111 I HN 0.813 nan 8.210 nan 0.000 0.438 112 E N 7.437 127.645 120.200 0.014 0.000 2.199 112 E HA 0.680 5.030 4.350 0.000 0.000 0.269 112 E C -1.256 175.350 176.600 0.010 0.000 0.899 112 E CA -0.761 55.643 56.400 0.006 0.000 0.772 112 E CB 2.505 32.201 29.700 -0.005 0.000 1.155 112 E HN 0.457 nan 8.360 nan 0.000 0.408 113 I N 2.986 123.569 120.570 0.022 0.000 2.382 113 I HA 0.380 4.550 4.170 0.000 0.000 0.286 113 I C -0.047 176.097 176.117 0.045 0.000 1.002 113 I CA -0.788 60.537 61.300 0.041 0.000 1.135 113 I CB 1.382 39.455 38.000 0.122 0.000 1.288 113 I HN 0.391 nan 8.210 nan 0.000 0.448 114 R N 3.839 124.342 120.500 0.006 0.000 2.604 114 R HA 0.350 4.690 4.340 0.000 0.000 0.287 114 R C 0.293 176.599 176.300 0.010 0.000 0.970 114 R CA -0.849 55.255 56.100 0.006 0.000 0.946 114 R CB 0.967 31.248 30.300 -0.031 0.000 1.127 114 R HN 0.633 nan 8.270 nan 0.000 0.473 115 N N 1.018 119.727 118.700 0.014 0.000 2.754 115 N HA -0.246 4.495 4.740 0.000 0.000 0.248 115 N C -1.102 174.404 175.510 -0.007 0.000 1.093 115 N CA 0.242 53.277 53.050 -0.024 0.000 0.699 115 N CB -1.078 37.376 38.487 -0.054 0.000 1.016 115 N HN 0.522 nan 8.380 nan 0.000 0.552 116 F N 1.448 121.392 119.950 -0.011 0.000 2.506 116 F HA 0.300 4.827 4.527 0.000 0.000 0.369 116 F C 1.183 176.997 175.800 0.023 0.000 1.114 116 F CA 0.104 58.129 58.000 0.041 0.000 1.121 116 F CB -0.057 38.973 39.000 0.050 0.000 1.104 116 F HN 0.246 nan 8.300 nan 0.000 0.564 117 L N 5.734 126.537 121.223 -0.700 0.000 4.040 117 L HA -0.219 4.121 4.340 0.000 0.000 0.410 117 L C 1.063 177.692 176.870 -0.402 0.000 1.187 117 L CA 1.173 55.695 54.840 -0.530 0.000 0.956 117 L CB -1.432 40.198 42.059 -0.715 0.000 2.022 117 L HN 1.205 nan 8.230 nan 0.000 0.897 118 G N -1.293 107.246 108.800 -0.434 0.000 2.162 118 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 118 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 118 G C 0.276 175.044 174.900 -0.220 0.000 0.976 118 G CA 0.396 45.232 45.100 -0.440 0.000 0.655 118 G HN 0.646 nan 8.290 nan 0.000 0.533 119 E N 0.617 120.748 120.200 -0.114 0.000 2.366 119 E HA 0.238 4.588 4.350 0.000 0.000 0.266 119 E C 1.403 177.990 176.600 -0.021 0.000 1.015 119 E CA 0.145 56.532 56.400 -0.022 0.000 0.906 119 E CB 0.507 30.262 29.700 0.092 0.000 0.979 119 E HN 0.517 nan 8.360 nan 0.000 0.443 120 K N 3.148 123.530 120.400 -0.030 0.000 2.097 120 K HA -0.149 4.171 4.320 0.000 0.000 0.206 120 K C 0.532 177.128 176.600 -0.007 0.000 1.049 120 K CA 1.058 57.330 56.287 -0.025 0.000 0.933 120 K CB -0.276 32.205 32.500 -0.032 0.000 0.717 120 K HN 0.354 nan 8.250 nan 0.000 0.442 121 K N 2.231 122.634 120.400 0.005 0.000 2.292 121 K HA 0.206 4.527 4.320 0.000 0.000 0.290 121 K C -0.342 176.271 176.600 0.022 0.000 1.083 121 K CA -0.581 55.711 56.287 0.008 0.000 0.918 121 K CB 0.897 33.401 32.500 0.006 0.000 1.089 121 K HN -0.275 nan 8.250 nan 0.000 0.473 122 V N 3.553 123.475 119.914 0.014 0.000 2.839 122 V HA -0.188 3.932 4.120 0.000 0.000 0.296 122 V C 0.568 176.667 176.094 0.008 0.000 1.239 122 V CA 0.569 62.878 62.300 0.015 0.000 1.349 122 V CB -0.709 31.114 31.823 0.001 0.000 0.852 122 V HN 0.767 nan 8.190 nan 0.000 0.504 123 R N 4.878 125.382 120.500 0.007 0.000 2.255 123 R HA 0.577 4.918 4.340 0.000 0.000 0.326 123 R C -0.121 176.161 176.300 -0.030 0.000 0.986 123 R CA -0.741 55.341 56.100 -0.030 0.000 0.847 123 R CB 1.426 31.672 30.300 -0.091 0.000 1.111 123 R HN 0.904 nan 8.270 nan 0.000 0.452 124 K N -0.014 120.366 120.400 -0.034 0.000 2.482 124 K HA 0.706 5.026 4.320 0.000 0.000 0.257 124 K C -1.198 175.377 176.600 -0.041 0.000 0.969 124 K CA -0.908 55.361 56.287 -0.030 0.000 0.842 124 K CB 2.100 34.589 32.500 -0.019 0.000 1.359 124 K HN 0.193 nan 8.250 nan 0.000 0.441 125 V N 1.553 121.443 119.914 -0.040 0.000 3.012 125 V HA 0.166 4.286 4.120 0.000 0.000 0.307 125 V C -0.707 175.365 176.094 -0.035 0.000 1.166 125 V CA -0.962 61.310 62.300 -0.045 0.000 0.974 125 V CB 1.913 33.699 31.823 -0.063 0.000 1.040 125 V HN 1.105 nan 8.190 nan 0.000 0.428 126 D N 3.438 123.817 120.400 -0.034 0.000 2.208 126 D HA -0.013 4.628 4.640 0.000 0.000 0.234 126 D C -0.471 175.812 176.300 -0.029 0.000 1.377 126 D CA 0.109 54.092 54.000 -0.028 0.000 0.913 126 D CB 0.698 41.481 40.800 -0.029 0.000 1.260 126 D HN 0.367 nan 8.370 nan 0.000 0.517 127 M N -0.120 119.466 119.600 -0.023 0.000 2.253 127 M HA 0.287 4.767 4.480 0.000 0.000 0.314 127 M C -1.130 175.154 176.300 -0.026 0.000 1.019 127 M CA -0.924 54.362 55.300 -0.024 0.000 0.932 127 M CB 1.863 34.456 32.600 -0.011 0.000 1.606 127 M HN 0.176 nan 8.290 nan 0.000 0.430 128 L N 2.738 123.940 121.223 -0.035 0.000 2.312 128 L HA 0.510 4.850 4.340 0.000 0.000 0.281 128 L C 0.253 177.105 176.870 -0.029 0.000 1.070 128 L CA 0.153 54.971 54.840 -0.036 0.000 0.805 128 L CB 0.845 42.874 42.059 -0.050 0.000 1.174 128 L HN 0.771 nan 8.230 nan 0.000 0.434 129 E N 2.008 122.195 120.200 -0.023 0.000 9.238 129 E HA -0.201 4.149 4.350 0.000 0.000 0.434 129 E C 0.709 177.308 176.600 -0.002 0.000 1.429 129 E CA 1.007 57.400 56.400 -0.013 0.000 2.485 129 E CB -0.743 28.949 29.700 -0.014 0.000 1.045 129 E HN 0.817 nan 8.360 nan 0.000 0.377 130 G N 0.326 109.131 108.800 0.008 0.000 3.318 130 G HA2 0.240 4.200 3.960 0.000 0.000 0.230 130 G HA3 0.240 4.200 3.960 0.000 0.000 0.230 130 G C 0.454 175.369 174.900 0.025 0.000 1.317 130 G CA 0.237 45.347 45.100 0.015 0.000 1.197 130 G HN 0.546 nan 8.290 nan 0.000 0.514 131 V N 0.264 120.191 119.914 0.023 0.000 2.763 131 V HA 0.409 4.529 4.120 0.000 0.000 0.306 131 V C 0.535 176.648 176.094 0.032 0.000 1.059 131 V CA 0.428 62.748 62.300 0.033 0.000 1.138 131 V CB 1.541 33.377 31.823 0.023 0.000 0.940 131 V HN 0.208 nan 8.190 nan 0.000 0.489 132 T N 6.451 121.031 114.554 0.043 0.000 2.829 132 T HA 0.562 4.912 4.350 0.000 0.000 0.280 132 T C -0.795 173.932 174.700 0.046 0.000 0.999 132 T CA -0.557 61.566 62.100 0.039 0.000 0.983 132 T CB 1.047 69.938 68.868 0.038 0.000 0.968 132 T HN 0.646 nan 8.240 nan 0.000 0.446 133 I N 5.342 125.937 120.570 0.041 0.000 2.377 133 I HA 0.588 4.758 4.170 0.000 0.000 0.293 133 I C -1.336 174.810 176.117 0.049 0.000 0.987 133 I CA -0.899 60.431 61.300 0.049 0.000 1.185 133 I CB 0.971 38.999 38.000 0.047 0.000 1.341 133 I HN 0.609 nan 8.210 nan 0.000 0.455 134 L N 7.564 128.821 121.223 0.056 0.000 2.341 134 L HA 0.616 4.956 4.340 0.000 0.000 0.278 134 L C -0.381 176.528 176.870 0.066 0.000 1.005 134 L CA -0.865 54.006 54.840 0.053 0.000 0.818 134 L CB 1.390 43.478 42.059 0.048 0.000 1.259 134 L HN 0.547 nan 8.230 nan 0.000 0.418 135 R N 1.751 122.288 120.500 0.062 0.000 2.310 135 R HA 0.413 4.753 4.340 0.000 0.000 0.324 135 R C -1.201 175.136 176.300 0.060 0.000 0.955 135 R CA -0.375 55.771 56.100 0.077 0.000 0.830 135 R CB 1.506 31.854 30.300 0.080 0.000 1.154 135 R HN 0.513 nan 8.270 nan 0.000 0.458 136 S N 3.981 119.722 115.700 0.069 0.000 2.835 136 S HA 0.107 4.577 4.470 0.000 0.000 0.194 136 S C 0.721 175.355 174.600 0.057 0.000 1.364 136 S CA -0.626 57.607 58.200 0.054 0.000 1.167 136 S CB 0.598 63.829 63.200 0.053 0.000 1.223 136 S HN 0.652 nan 8.310 nan 0.000 0.512 137 E N 2.147 122.376 120.200 0.049 0.000 2.065 137 E HA -0.242 4.108 4.350 0.000 0.000 0.201 137 E C 0.846 177.481 176.600 0.059 0.000 1.016 137 E CA 1.103 57.534 56.400 0.051 0.000 0.818 137 E CB -0.127 29.585 29.700 0.020 0.000 0.749 137 E HN 0.512 nan 8.360 nan 0.000 0.453 138 K N -1.800 118.627 120.400 0.045 0.000 2.081 138 K HA -0.313 4.008 4.320 0.000 0.000 0.150 138 K C 1.493 178.122 176.600 0.049 0.000 0.905 138 K CA 1.906 58.220 56.287 0.045 0.000 0.333 138 K CB -1.547 30.983 32.500 0.051 0.000 0.733 138 K HN 0.021 nan 8.250 nan 0.000 0.766 139 V N 1.118 121.073 119.914 0.068 0.000 2.427 139 V HA -0.127 3.993 4.120 0.000 0.000 0.248 139 V C 1.062 177.215 176.094 0.099 0.000 1.051 139 V CA 2.141 64.493 62.300 0.087 0.000 1.048 139 V CB -0.697 31.193 31.823 0.112 0.000 0.666 139 V HN 0.629 nan 8.190 nan 0.000 0.456 140 K N 0.118 120.587 120.400 0.116 0.000 2.254 140 K HA -0.102 4.218 4.320 0.000 0.000 0.408 140 K C -0.164 176.582 176.600 0.245 0.000 1.129 140 K CA 0.579 56.930 56.287 0.107 0.000 0.586 140 K CB -0.909 31.575 32.500 -0.028 0.000 2.321 140 K HN 0.552 nan 8.250 nan 0.000 0.498 141 D N -0.224 120.307 120.400 0.219 0.000 3.094 141 D HA 0.042 4.682 4.640 0.000 0.000 0.267 141 D C -0.147 176.294 176.300 0.235 0.000 1.542 141 D CA 0.561 54.702 54.000 0.235 0.000 1.157 141 D CB -0.057 40.829 40.800 0.145 0.000 1.098 141 D HN 0.220 nan 8.370 nan 0.000 0.340 142 E N 0.615 120.911 120.200 0.160 0.000 2.229 142 E HA 0.312 4.662 4.350 0.000 0.000 0.283 142 E C -0.427 176.255 176.600 0.138 0.000 1.030 142 E CA -0.391 56.086 56.400 0.128 0.000 0.836 142 E CB 1.865 31.617 29.700 0.088 0.000 1.068 142 E HN 0.296 nan 8.360 nan 0.000 0.401 143 L N 3.311 124.612 121.223 0.131 0.000 2.333 143 L HA 0.428 4.768 4.340 0.000 0.000 0.280 143 L C -0.436 176.490 176.870 0.093 0.000 1.004 143 L CA -0.859 54.055 54.840 0.124 0.000 0.820 143 L CB 1.802 43.944 42.059 0.137 0.000 1.247 143 L HN 0.216 nan 8.230 nan 0.000 0.416 144 V N 5.031 124.998 119.914 0.087 0.000 2.444 144 V HA 0.429 4.549 4.120 0.000 0.000 0.294 144 V C -0.396 175.752 176.094 0.090 0.000 1.022 144 V CA -0.650 61.702 62.300 0.086 0.000 0.850 144 V CB 2.547 34.412 31.823 0.070 0.000 0.992 144 V HN 0.502 nan 8.190 nan 0.000 0.426 145 L N 4.753 126.045 121.223 0.115 0.000 2.316 145 L HA 0.666 5.006 4.340 0.000 0.000 0.280 145 L C -0.692 176.265 176.870 0.146 0.000 1.006 145 L CA 0.315 55.223 54.840 0.114 0.000 0.836 145 L CB 1.275 43.397 42.059 0.105 0.000 1.221 145 L HN 0.733 nan 8.230 nan 0.000 0.418 146 D N 3.441 123.911 120.400 0.116 0.000 2.498 146 D HA 0.759 5.399 4.640 0.000 0.000 0.247 146 D C -0.707 175.667 176.300 0.123 0.000 1.070 146 D CA -0.143 53.932 54.000 0.125 0.000 0.842 146 D CB 2.447 43.297 40.800 0.084 0.000 1.361 146 D HN 0.709 nan 8.370 nan 0.000 0.484 147 G N 1.894 110.794 108.800 0.167 0.000 2.608 147 G HA2 0.124 4.084 3.960 0.000 0.000 0.291 147 G HA3 0.124 4.084 3.960 0.000 0.000 0.291 147 G C 0.590 175.614 174.900 0.206 0.000 1.425 147 G CA -0.530 44.660 45.100 0.151 0.000 0.787 147 G HN 0.485 nan 8.290 nan 0.000 0.484 148 N N -0.438 118.368 118.700 0.175 0.000 2.251 148 N HA -0.038 4.702 4.740 0.000 0.000 0.181 148 N C -0.176 175.502 175.510 0.279 0.000 1.019 148 N CA 0.557 53.733 53.050 0.211 0.000 0.862 148 N CB 0.183 38.743 38.487 0.123 0.000 0.992 148 N HN 0.401 nan 8.380 nan 0.000 0.429 149 D N 0.996 121.481 120.400 0.142 0.000 2.316 149 D HA 0.096 4.736 4.640 0.000 0.000 0.245 149 D C 1.125 177.367 176.300 -0.097 0.000 1.171 149 D CA -0.387 53.637 54.000 0.039 0.000 0.856 149 D CB 1.161 41.959 40.800 -0.003 0.000 1.090 149 D HN 0.190 nan 8.370 nan 0.000 0.476 150 I N 3.472 123.817 120.570 -0.374 0.000 2.286 150 I HA -0.226 3.944 4.170 0.000 0.000 0.248 150 I C 1.539 177.466 176.117 -0.318 0.000 1.115 150 I CA 1.165 62.038 61.300 -0.710 0.000 1.392 150 I CB 0.280 37.691 38.000 -0.982 0.000 1.065 150 I HN 0.444 nan 8.210 nan 0.000 0.418 151 E N 0.737 120.811 120.200 -0.210 0.000 2.031 151 E HA -0.218 4.132 4.350 0.000 0.000 0.193 151 E C 2.273 178.789 176.600 -0.138 0.000 0.994 151 E CA 1.566 57.874 56.400 -0.154 0.000 0.800 151 E CB -0.165 29.447 29.700 -0.147 0.000 0.752 151 E HN 0.528 nan 8.360 nan 0.000 0.447 152 L N 0.584 121.736 121.223 -0.119 0.000 2.131 152 L HA -0.094 4.246 4.340 0.000 0.000 0.206 152 L C 2.509 179.321 176.870 -0.097 0.000 1.087 152 L CA 0.449 55.233 54.840 -0.094 0.000 0.767 152 L CB -0.378 41.640 42.059 -0.068 0.000 0.917 152 L HN 0.044 nan 8.230 nan 0.000 0.441 153 V N -0.705 119.151 119.914 -0.097 0.000 2.295 153 V HA -0.286 3.834 4.120 0.000 0.000 0.246 153 V C 2.735 178.716 176.094 -0.188 0.000 1.049 153 V CA 2.086 64.339 62.300 -0.080 0.000 1.024 153 V CB -0.299 31.531 31.823 0.011 0.000 0.648 153 V HN 0.391 nan 8.190 nan 0.000 0.447 154 S N -0.841 114.691 115.700 -0.279 0.000 2.368 154 S HA -0.201 4.269 4.470 0.000 0.000 0.225 154 S C 2.181 176.599 174.600 -0.303 0.000 1.030 154 S CA 1.515 59.449 58.200 -0.443 0.000 0.999 154 S CB -0.237 62.722 63.200 -0.402 0.000 0.844 154 S HN 0.504 nan 8.310 nan 0.000 0.459 155 R N 0.281 120.664 120.500 -0.195 0.000 2.081 155 R HA -0.030 4.311 4.340 0.000 0.000 0.235 155 R C 2.739 178.953 176.300 -0.143 0.000 1.131 155 R CA 1.407 57.418 56.100 -0.148 0.000 0.960 155 R CB -0.682 29.552 30.300 -0.110 0.000 0.856 155 R HN 0.376 nan 8.270 nan 0.000 0.436 156 S N 0.363 115.983 115.700 -0.134 0.000 2.368 156 S HA -0.153 4.318 4.470 0.000 0.000 0.225 156 S C 2.020 176.545 174.600 -0.125 0.000 1.030 156 S CA 1.287 59.422 58.200 -0.109 0.000 0.999 156 S CB -0.102 63.054 63.200 -0.073 0.000 0.844 156 S HN 0.457 nan 8.310 nan 0.000 0.459 157 A N 1.224 123.930 122.820 -0.191 0.000 1.902 157 A HA 0.136 4.456 4.320 0.000 0.000 0.217 157 A C 2.430 179.901 177.584 -0.188 0.000 1.181 157 A CA 1.937 53.846 52.037 -0.214 0.000 0.623 157 A CB -1.321 17.407 19.000 -0.453 0.000 0.818 157 A HN 0.715 nan 8.150 nan 0.000 0.443 158 A N -0.562 122.131 122.820 -0.210 0.000 1.930 158 A HA 0.021 4.342 4.320 0.000 0.000 0.217 158 A C 2.171 179.665 177.584 -0.150 0.000 1.175 158 A CA 1.364 53.308 52.037 -0.154 0.000 0.627 158 A CB -0.542 18.369 19.000 -0.148 0.000 0.815 158 A HN 0.461 nan 8.150 nan 0.000 0.443 159 L N -0.523 120.612 121.223 -0.146 0.000 2.083 159 L HA -0.168 4.172 4.340 0.000 0.000 0.209 159 L C 2.417 179.200 176.870 -0.145 0.000 1.083 159 L CA 1.119 55.873 54.840 -0.142 0.000 0.752 159 L CB -0.387 41.604 42.059 -0.113 0.000 0.899 159 L HN 0.411 nan 8.230 nan 0.000 0.433 160 I N -0.306 120.191 120.570 -0.123 0.000 2.252 160 I HA -0.296 3.874 4.170 0.000 0.000 0.245 160 I C 2.351 178.375 176.117 -0.156 0.000 1.102 160 I CA 1.165 62.397 61.300 -0.113 0.000 1.385 160 I CB -0.424 37.525 38.000 -0.086 0.000 1.064 160 I HN 0.344 nan 8.210 nan 0.000 0.414 161 N N 0.769 119.382 118.700 -0.145 0.000 2.120 161 N HA -0.206 4.534 4.740 0.000 0.000 0.188 161 N C 1.866 177.245 175.510 -0.219 0.000 1.024 161 N CA 1.488 54.477 53.050 -0.101 0.000 0.852 161 N CB -0.083 38.425 38.487 0.035 0.000 1.003 161 N HN 0.246 nan 8.380 nan 0.000 0.424 162 Q N 0.574 120.143 119.800 -0.385 0.000 2.170 162 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 162 Q C 1.865 177.580 176.000 -0.475 0.000 0.976 162 Q CA 0.905 56.292 55.803 -0.693 0.000 0.858 162 Q CB -0.266 28.207 28.738 -0.441 0.000 0.907 162 Q HN 0.542 nan 8.270 nan 0.000 0.433 163 K N 0.763 120.986 120.400 -0.294 0.000 2.152 163 K HA -0.148 4.173 4.320 0.000 0.000 0.206 163 K C 2.153 178.535 176.600 -0.363 0.000 1.048 163 K CA 1.565 57.696 56.287 -0.259 0.000 0.933 163 K CB -0.092 32.289 32.500 -0.198 0.000 0.721 163 K HN 0.424 nan 8.250 nan 0.000 0.447 164 C N 0.020 119.106 119.300 -0.357 0.000 2.539 164 C HA 0.162 4.622 4.460 0.000 0.000 0.268 164 C C 0.872 175.818 174.990 -0.074 0.000 1.395 164 C CA -0.793 57.931 59.018 -0.491 0.000 1.757 164 C CB -1.634 25.997 27.740 -0.181 0.000 1.851 164 C HN 0.247 nan 8.230 nan 0.000 0.545 165 H N 0.777 119.803 119.070 -0.073 0.000 2.897 165 H HA 0.395 4.951 4.556 0.000 0.000 0.347 165 H C -0.451 174.912 175.328 0.058 0.000 1.068 165 H CA 0.167 56.243 56.048 0.045 0.000 1.426 165 H CB 0.733 30.513 29.762 0.031 0.000 1.410 165 H HN 0.192 nan 8.280 nan 0.000 0.597 166 V N 3.549 123.595 119.914 0.220 0.000 2.638 166 V HA 0.111 4.232 4.120 0.000 0.000 0.306 166 V C 0.135 176.282 176.094 0.087 0.000 1.052 166 V CA -0.684 61.700 62.300 0.139 0.000 0.885 166 V CB 1.999 33.900 31.823 0.131 0.000 0.999 166 V HN 0.809 nan 8.190 nan 0.000 0.424 167 K N 2.308 122.741 120.400 0.055 0.000 2.506 167 K HA 0.150 4.471 4.320 0.000 0.000 0.204 167 K C 0.986 177.604 176.600 0.030 0.000 1.045 167 K CA -0.036 56.276 56.287 0.041 0.000 1.074 167 K CB 0.371 32.895 32.500 0.041 0.000 0.842 167 K HN 0.744 nan 8.250 nan 0.000 0.514 168 N N 0.502 119.208 118.700 0.009 0.000 2.436 168 N HA -0.010 4.731 4.740 0.000 0.000 0.178 168 N C 0.207 175.728 175.510 0.019 0.000 1.026 168 N CA 0.518 53.569 53.050 0.001 0.000 0.880 168 N CB 0.364 38.837 38.487 -0.022 0.000 1.061 168 N HN -0.112 nan 8.380 nan 0.000 0.434 169 K N 0.091 120.512 120.400 0.034 0.000 2.281 169 K HA 0.243 4.564 4.320 0.000 0.000 0.242 169 K C -1.317 175.406 176.600 0.205 0.000 0.971 169 K CA -0.625 55.736 56.287 0.123 0.000 0.834 169 K CB 1.245 33.867 32.500 0.203 0.000 1.181 169 K HN 0.007 nan 8.250 nan 0.000 0.435 170 D N 2.083 122.588 120.400 0.175 0.000 4.288 170 D HA -0.163 4.477 4.640 0.000 0.000 0.248 170 D C 0.318 176.718 176.300 0.166 0.000 1.054 170 D CA 0.186 54.291 54.000 0.175 0.000 1.179 170 D CB -0.469 40.436 40.800 0.175 0.000 0.859 170 D HN 0.700 nan 8.370 nan 0.000 0.402 171 I N 3.157 123.780 120.570 0.088 0.000 2.208 171 I HA -0.283 3.887 4.170 0.000 0.000 0.245 171 I C 2.353 178.497 176.117 0.044 0.000 1.097 171 I CA 1.239 62.575 61.300 0.059 0.000 1.363 171 I CB 0.087 38.096 38.000 0.015 0.000 1.051 171 I HN 0.361 nan 8.210 nan 0.000 0.413 172 R N 0.619 121.129 120.500 0.017 0.000 2.115 172 R HA -0.279 4.061 4.340 0.000 0.000 0.239 172 R C 2.299 178.573 176.300 -0.043 0.000 1.133 172 R CA 1.975 58.065 56.100 -0.017 0.000 0.935 172 R CB -0.695 29.588 30.300 -0.029 0.000 0.853 172 R HN 0.145 nan 8.270 nan 0.000 0.433 173 K N 0.363 120.709 120.400 -0.089 0.000 2.209 173 K HA -0.016 4.304 4.320 0.000 0.000 0.204 173 K C -0.351 175.917 176.600 -0.555 0.000 1.048 173 K CA 1.047 57.119 56.287 -0.359 0.000 0.940 173 K CB 0.225 32.371 32.500 -0.589 0.000 0.729 173 K HN 0.022 nan 8.250 nan 0.000 0.451 174 F N 0.048 120.038 119.950 0.066 0.000 2.513 174 F HA 0.298 4.825 4.527 0.000 0.000 0.358 174 F C 0.296 176.177 175.800 0.136 0.000 1.118 174 F CA -0.685 57.374 58.000 0.098 0.000 1.037 174 F CB 1.358 40.423 39.000 0.108 0.000 1.276 174 F HN -0.249 nan 8.300 nan 0.000 0.446 175 L N 1.161 122.541 121.223 0.261 0.000 2.640 175 L HA 0.192 4.532 4.340 0.000 0.000 0.230 175 L C -0.234 176.873 176.870 0.395 0.000 1.123 175 L CA -0.154 54.860 54.840 0.291 0.000 0.900 175 L CB -0.234 41.932 42.059 0.179 0.000 1.146 175 L HN 0.422 nan 8.230 nan 0.000 0.484 176 D N 1.503 122.103 120.400 0.333 0.000 2.520 176 D HA 0.387 5.027 4.640 0.000 0.000 0.243 176 D C 0.653 177.210 176.300 0.428 0.000 1.160 176 D CA 0.986 55.166 54.000 0.301 0.000 0.877 176 D CB 0.595 41.503 40.800 0.179 0.000 1.150 176 D HN 0.291 nan 8.370 nan 0.000 0.494 177 G N 0.626 109.614 108.800 0.314 0.000 2.333 177 G HA2 0.326 4.286 3.960 0.000 0.000 0.288 177 G HA3 0.326 4.286 3.960 0.000 0.000 0.288 177 G C -1.721 172.895 174.900 -0.473 0.000 1.286 177 G CA -0.995 44.140 45.100 0.060 0.000 0.865 177 G HN 0.553 nan 8.290 nan 0.000 0.506 178 I N 0.020 120.067 120.570 -0.871 0.000 2.466 178 I HA 0.762 4.932 4.170 0.000 0.000 0.289 178 I C -1.500 174.114 176.117 -0.840 0.000 1.026 178 I CA -1.137 59.505 61.300 -1.097 0.000 1.078 178 I CB 1.303 38.417 38.000 -1.476 0.000 1.249 178 I HN 0.580 nan 8.210 nan 0.000 0.429 179 Y N 5.765 125.974 120.300 -0.151 0.000 2.429 179 Y HA 0.472 5.022 4.550 0.000 0.000 0.342 179 Y C 0.128 176.010 175.900 -0.029 0.000 1.004 179 Y CA -1.410 56.661 58.100 -0.048 0.000 1.075 179 Y CB 2.015 40.472 38.460 -0.006 0.000 1.214 179 Y HN 0.417 nan 8.280 nan 0.000 0.455 180 V N 0.214 120.241 119.914 0.189 0.000 2.493 180 V HA 0.075 4.196 4.120 0.000 0.000 0.292 180 V C 0.190 176.374 176.094 0.149 0.000 1.016 180 V CA 0.328 62.728 62.300 0.165 0.000 1.097 180 V CB 0.692 32.632 31.823 0.195 0.000 0.947 180 V HN 0.887 nan 8.190 nan 0.000 0.479 181 S N 2.836 118.609 115.700 0.122 0.000 2.664 181 S HA 0.354 4.824 4.470 0.000 0.000 0.245 181 S C -0.190 174.443 174.600 0.056 0.000 1.019 181 S CA -0.167 58.083 58.200 0.083 0.000 0.996 181 S CB -0.342 62.899 63.200 0.069 0.000 0.878 181 S HN 1.022 nan 8.310 nan 0.000 0.493 182 D N 0.747 121.181 120.400 0.057 0.000 2.671 182 D HA 0.439 5.079 4.640 0.000 0.000 0.273 182 D C -1.303 174.913 176.300 -0.139 0.000 1.264 182 D CA -0.495 53.480 54.000 -0.041 0.000 0.788 182 D CB 1.089 41.846 40.800 -0.072 0.000 1.324 182 D HN -0.067 nan 8.370 nan 0.000 0.424 183 K N 0.900 121.155 120.400 -0.242 0.000 2.517 183 K HA 0.521 4.841 4.320 0.000 0.000 0.256 183 K C -1.133 175.364 176.600 -0.172 0.000 1.588 183 K CA 0.319 56.441 56.287 -0.274 0.000 0.828 183 K CB -0.126 32.333 32.500 -0.069 0.000 1.398 183 K HN 0.701 nan 8.250 nan 0.000 0.448 184 G N 1.800 110.482 108.800 -0.197 0.000 2.328 184 G HA2 0.110 4.071 3.960 0.000 0.000 0.244 184 G HA3 0.110 4.071 3.960 0.000 0.000 0.244 184 G C -0.679 174.130 174.900 -0.151 0.000 1.317 184 G CA -0.103 44.783 45.100 -0.357 0.000 1.261 184 G HN 0.547 nan 8.290 nan 0.000 0.648 185 T N -0.187 114.297 114.554 -0.117 0.000 2.658 185 T HA 0.649 4.999 4.350 0.000 0.000 0.305 185 T C 0.081 174.711 174.700 -0.116 0.000 1.551 185 T CA 0.346 62.375 62.100 -0.119 0.000 0.985 185 T CB 1.257 70.061 68.868 -0.107 0.000 1.731 185 T HN 0.940 nan 8.240 nan 0.000 0.486 186 I N 1.123 121.639 120.570 -0.092 0.000 3.852 186 I HA 0.676 4.846 4.170 0.000 0.000 0.170 186 I C 1.020 177.077 176.117 -0.100 0.000 1.534 186 I CA 0.704 61.952 61.300 -0.087 0.000 0.791 186 I CB 1.010 38.976 38.000 -0.056 0.000 1.878 186 I HN 0.821 nan 8.210 nan 0.000 0.942 187 T N -1.481 113.028 114.554 -0.074 0.000 2.618 187 T HA 0.679 5.029 4.350 0.000 0.000 0.293 187 T C -1.595 173.078 174.700 -0.046 0.000 1.093 187 T CA -0.291 61.765 62.100 -0.074 0.000 1.061 187 T CB 1.006 69.834 68.868 -0.066 0.000 1.498 187 T HN 0.555 nan 8.240 nan 0.000 0.494 188 E N -0.654 119.526 120.200 -0.034 0.000 2.373 188 E HA 0.305 4.655 4.350 0.000 0.000 0.272 188 E C -0.879 175.710 176.600 -0.017 0.000 1.231 188 E CA -0.380 56.005 56.400 -0.025 0.000 0.906 188 E CB 0.694 30.381 29.700 -0.022 0.000 1.397 188 E HN 0.520 nan 8.360 nan 0.000 0.410 189 D N -0.493 119.899 120.400 -0.013 0.000 2.296 189 D HA 0.607 5.247 4.640 0.000 0.000 0.248 189 D C -0.158 176.138 176.300 -0.007 0.000 1.162 189 D CA 1.339 55.334 54.000 -0.009 0.000 0.956 189 D CB 0.309 41.105 40.800 -0.008 0.000 1.011 189 D HN 0.441 nan 8.370 nan 0.000 0.404 190 A N 0.000 122.816 122.820 -0.006 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 190 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486