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 1i8d_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFTGIVQGTA KLVSIDEKPN FRTHVVELPD HMLDGLETGA SVAHNGCCLT DATA SEQUENCE VTEINGNHVS FDLMKETLRI TNLGDLKVGD WVNVERAAKF XXXXXXHLMS DATA SEQUENCE GHIMTTAEVA XXXXXXXXXX IWFKVQDSQL MKYILYKGFI GIDGISLTVG DATA SEQUENCE EVTPTRFCVH LIPETLERTT LGKKKLGARV NIEIDPQTQA VVDTVERVLA DATA SEQUENCE A 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 0.000 175.735 176.300 -0.942 0.000 1.140 1 M CA 0.000 54.975 55.300 -0.542 0.000 0.988 1 M CB 0.000 32.379 32.600 -0.369 0.000 1.302 2 F N -1.000 118.848 119.950 -0.170 0.000 2.650 2 F HA 0.679 5.207 4.527 0.001 0.000 0.320 2 F C 1.189 176.888 175.800 -0.168 0.000 1.091 2 F CA -0.082 57.831 58.000 -0.145 0.000 0.962 2 F CB 2.102 41.027 39.000 -0.126 0.000 1.363 2 F HN 0.702 nan 8.300 nan 0.000 0.482 3 T N -3.096 111.494 114.554 0.060 0.000 3.015 3 T HA 0.370 4.720 4.350 0.001 0.000 0.250 3 T C 1.359 176.032 174.700 -0.045 0.000 1.057 3 T CA 0.534 62.614 62.100 -0.034 0.000 1.066 3 T CB 0.272 69.134 68.868 -0.010 0.000 0.959 3 T HN 1.445 nan 8.240 nan 0.000 0.488 4 G N 1.491 110.294 108.800 0.005 0.000 2.157 4 G HA2 -0.169 3.791 3.960 0.001 0.000 0.248 4 G HA3 -0.169 3.791 3.960 0.001 0.000 0.248 4 G C -0.002 174.900 174.900 0.004 0.000 0.979 4 G CA 0.048 45.141 45.100 -0.011 0.000 0.650 4 G HN 0.639 nan 8.290 nan 0.000 0.529 5 I N 1.979 122.557 120.570 0.015 0.000 2.307 5 I HA 0.281 4.451 4.170 0.001 0.000 0.287 5 I C 0.891 177.023 176.117 0.024 0.000 1.054 5 I CA -0.974 60.338 61.300 0.020 0.000 1.218 5 I CB 1.401 39.415 38.000 0.022 0.000 1.398 5 I HN -0.118 nan 8.210 nan 0.000 0.475 6 V N 7.245 127.168 119.914 0.015 0.000 2.617 6 V HA -0.089 4.031 4.120 0.001 0.000 0.304 6 V C 1.156 177.271 176.094 0.035 0.000 1.040 6 V CA 0.575 62.882 62.300 0.011 0.000 1.149 6 V CB 0.712 32.535 31.823 0.000 0.000 0.914 6 V HN 0.791 nan 8.190 nan 0.000 0.487 7 Q N 2.740 122.569 119.800 0.048 0.000 2.356 7 Q HA 0.393 4.733 4.340 0.001 0.000 0.205 7 Q C 0.803 176.897 176.000 0.157 0.000 0.901 7 Q CA 0.532 56.397 55.803 0.103 0.000 0.938 7 Q CB 1.024 29.828 28.738 0.110 0.000 1.081 7 Q HN 1.018 nan 8.270 nan 0.000 0.517 8 G N 0.092 108.945 108.800 0.088 0.000 2.313 8 G HA2 0.241 4.201 3.960 0.001 0.000 0.296 8 G HA3 0.241 4.201 3.960 0.001 0.000 0.296 8 G C -1.253 173.682 174.900 0.060 0.000 1.356 8 G CA -0.477 44.687 45.100 0.107 0.000 0.833 8 G HN -0.016 nan 8.290 nan 0.000 0.552 9 T N -2.328 112.287 114.554 0.102 0.000 2.893 9 T HA 0.937 5.287 4.350 0.001 0.000 0.291 9 T C -0.186 174.688 174.700 0.290 0.000 1.028 9 T CA 0.127 62.325 62.100 0.162 0.000 0.995 9 T CB 1.940 70.895 68.868 0.146 0.000 1.051 9 T HN 2.209 nan 8.240 nan 0.000 0.470 10 A N 1.948 124.922 122.820 0.256 0.000 2.435 10 A HA 0.810 5.131 4.320 0.001 0.000 0.304 10 A C -0.535 176.987 177.584 -0.103 0.000 1.064 10 A CA -1.155 50.955 52.037 0.122 0.000 0.727 10 A CB 1.700 20.675 19.000 -0.040 0.000 1.284 10 A HN 1.103 nan 8.150 nan 0.000 0.415 11 K N 1.391 121.495 120.400 -0.492 0.000 2.201 11 K HA 0.546 4.866 4.320 0.001 0.000 0.278 11 K C -0.950 175.362 176.600 -0.480 0.000 1.027 11 K CA -0.433 55.310 56.287 -0.906 0.000 0.909 11 K CB 1.003 32.691 32.500 -1.354 0.000 1.062 11 K HN 0.538 nan 8.250 nan 0.000 0.465 12 L N 6.461 127.420 121.223 -0.440 0.000 2.369 12 L HA 0.120 4.460 4.340 0.001 0.000 0.279 12 L C 0.339 177.022 176.870 -0.312 0.000 1.108 12 L CA 0.310 54.955 54.840 -0.324 0.000 0.852 12 L CB 1.155 43.014 42.059 -0.334 0.000 1.169 12 L HN 0.743 nan 8.230 nan 0.000 0.452 13 V N 1.030 120.774 119.914 -0.283 0.000 3.661 13 V HA 0.445 4.565 4.120 0.001 0.000 0.271 13 V C 0.620 176.591 176.094 -0.205 0.000 1.315 13 V CA 0.519 62.662 62.300 -0.263 0.000 1.072 13 V CB 0.052 31.673 31.823 -0.337 0.000 0.830 13 V HN 0.722 nan 8.190 nan 0.000 0.443 14 S N -0.330 115.259 115.700 -0.185 0.000 2.535 14 S HA 0.791 5.261 4.470 0.001 0.000 0.272 14 S C -1.371 173.174 174.600 -0.091 0.000 1.149 14 S CA -0.559 57.571 58.200 -0.117 0.000 0.888 14 S CB 1.800 64.947 63.200 -0.089 0.000 1.110 14 S HN 0.337 nan 8.310 nan 0.000 0.463 15 I N 2.916 123.455 120.570 -0.051 0.000 2.534 15 I HA 0.376 4.547 4.170 0.001 0.000 0.288 15 I C -1.476 174.664 176.117 0.039 0.000 1.077 15 I CA -0.634 60.669 61.300 0.005 0.000 1.051 15 I CB 2.210 40.192 38.000 -0.030 0.000 1.234 15 I HN 0.494 nan 8.210 nan 0.000 0.425 16 D N 6.381 126.827 120.400 0.078 0.000 2.461 16 D HA 0.269 4.909 4.640 0.001 0.000 0.240 16 D C -0.692 175.666 176.300 0.097 0.000 1.094 16 D CA -0.279 53.767 54.000 0.077 0.000 0.868 16 D CB 0.943 41.795 40.800 0.087 0.000 1.062 16 D HN 0.431 nan 8.370 nan 0.000 0.530 17 E N 2.775 123.023 120.200 0.080 0.000 2.174 17 E HA 0.435 4.785 4.350 0.001 0.000 0.282 17 E C -0.184 176.473 176.600 0.095 0.000 0.992 17 E CA -0.557 55.894 56.400 0.086 0.000 0.803 17 E CB 1.878 31.615 29.700 0.062 0.000 1.090 17 E HN 0.200 nan 8.360 nan 0.000 0.396 18 K N 2.525 123.008 120.400 0.138 0.000 2.352 18 K HA 0.441 4.762 4.320 0.001 0.000 0.240 18 K C -2.612 174.054 176.600 0.110 0.000 1.017 18 K CA -2.465 53.892 56.287 0.117 0.000 0.851 18 K CB 1.318 33.894 32.500 0.127 0.000 1.261 18 K HN 0.271 nan 8.250 nan 0.000 0.451 19 P HA 0.019 nan 4.420 nan 0.000 0.267 19 P C -0.879 176.473 177.300 0.086 0.000 1.209 19 P CA 0.189 63.321 63.100 0.054 0.000 0.763 19 P CB 0.151 31.864 31.700 0.022 0.000 0.816 20 N N 0.632 119.387 118.700 0.091 0.000 2.721 20 N HA -0.247 4.493 4.740 0.001 0.000 0.249 20 N C -0.589 175.048 175.510 0.212 0.000 1.072 20 N CA 1.156 54.269 53.050 0.105 0.000 0.710 20 N CB -1.517 37.015 38.487 0.074 0.000 0.993 20 N HN 0.491 nan 8.380 nan 0.000 0.547 21 F N -0.450 119.485 119.950 -0.024 0.000 2.669 21 F HA 0.418 4.946 4.527 0.001 0.000 0.315 21 F C -0.979 174.800 175.800 -0.034 0.000 1.109 21 F CA -0.713 57.266 58.000 -0.036 0.000 1.028 21 F CB 1.177 40.161 39.000 -0.027 0.000 1.287 21 F HN -0.145 nan 8.300 nan 0.000 0.452 22 R N 2.268 122.507 120.500 -0.434 0.000 2.854 22 R HA 0.709 5.049 4.340 0.001 0.000 0.271 22 R C -1.448 174.575 176.300 -0.462 0.000 0.994 22 R CA -1.175 54.756 56.100 -0.281 0.000 0.945 22 R CB 2.523 32.668 30.300 -0.258 0.000 1.194 22 R HN 0.613 nan 8.270 nan 0.000 0.476 23 T N 1.742 116.220 114.554 -0.127 0.000 2.833 23 T HA 0.305 4.655 4.350 0.001 0.000 0.297 23 T C -0.907 173.858 174.700 0.109 0.000 1.015 23 T CA -0.542 61.518 62.100 -0.068 0.000 0.963 23 T CB 0.336 69.236 68.868 0.053 0.000 0.955 23 T HN 0.400 nan 8.240 nan 0.000 0.449 24 H N 1.277 120.321 119.070 -0.042 0.000 2.502 24 H HA 0.525 5.081 4.556 0.001 0.000 0.327 24 H C -0.420 174.953 175.328 0.074 0.000 1.099 24 H CA -0.890 55.153 56.048 -0.008 0.000 1.323 24 H CB 1.382 31.122 29.762 -0.036 0.000 1.450 24 H HN 0.249 nan 8.280 nan 0.000 0.502 25 V N 5.159 125.140 119.914 0.112 0.000 2.357 25 V HA 0.168 4.289 4.120 0.001 0.000 0.284 25 V C 0.031 176.104 176.094 -0.034 0.000 1.018 25 V CA -0.671 61.655 62.300 0.045 0.000 0.841 25 V CB 1.171 32.950 31.823 -0.073 0.000 0.991 25 V HN 0.509 nan 8.190 nan 0.000 0.437 26 V N 1.674 121.634 119.914 0.077 0.000 2.769 26 V HA 0.678 4.798 4.120 0.001 0.000 0.312 26 V C -0.294 175.798 176.094 -0.003 0.000 1.058 26 V CA -0.806 61.488 62.300 -0.010 0.000 0.952 26 V CB 1.995 33.829 31.823 0.018 0.000 1.019 26 V HN 0.871 nan 8.190 nan 0.000 0.445 27 E N 2.934 123.105 120.200 -0.048 0.000 2.046 27 E HA 0.469 4.820 4.350 0.001 0.000 0.279 27 E C -0.909 175.729 176.600 0.065 0.000 0.989 27 E CA -0.481 55.971 56.400 0.086 0.000 0.798 27 E CB 0.990 30.730 29.700 0.068 0.000 1.086 27 E HN 0.745 nan 8.360 nan 0.000 0.399 28 L N 6.004 127.278 121.223 0.086 0.000 2.371 28 L HA 0.357 4.698 4.340 0.001 0.000 0.272 28 L C -1.947 174.937 176.870 0.023 0.000 1.124 28 L CA -2.195 52.666 54.840 0.036 0.000 0.816 28 L CB 0.679 42.755 42.059 0.027 0.000 1.129 28 L HN 0.433 nan 8.230 nan 0.000 0.448 29 P HA -0.017 nan 4.420 nan 0.000 0.265 29 P C -0.047 177.206 177.300 -0.079 0.000 1.193 29 P CA -0.065 63.029 63.100 -0.010 0.000 0.765 29 P CB 0.547 32.199 31.700 -0.080 0.000 0.823 30 D N 1.344 121.767 120.400 0.039 0.000 2.190 30 D HA -0.201 4.439 4.640 0.001 0.000 0.200 30 D C 1.552 177.876 176.300 0.041 0.000 0.992 30 D CA 1.425 55.450 54.000 0.042 0.000 0.854 30 D CB -0.318 40.526 40.800 0.073 0.000 0.936 30 D HN 0.646 nan 8.370 nan 0.000 0.462 31 H N -0.668 118.422 119.070 0.034 0.000 2.563 31 H HA 0.084 4.640 4.556 0.001 0.000 0.272 31 H C 1.403 176.751 175.328 0.033 0.000 1.005 31 H CA 0.384 56.449 56.048 0.029 0.000 1.171 31 H CB -0.241 29.537 29.762 0.025 0.000 1.351 31 H HN 0.199 nan 8.280 nan 0.000 0.602 32 M N 0.429 119.817 119.600 -0.353 0.000 2.337 32 M HA 0.164 4.644 4.480 0.001 0.000 0.256 32 M C 1.443 177.701 176.300 -0.070 0.000 1.075 32 M CA 0.019 55.186 55.300 -0.221 0.000 1.024 32 M CB 0.664 33.090 32.600 -0.291 0.000 1.429 32 M HN 0.129 nan 8.290 nan 0.000 0.497 33 L N -0.266 120.929 121.223 -0.046 0.000 2.418 33 L HA 0.017 4.357 4.340 0.001 0.000 0.218 33 L C 0.338 177.213 176.870 0.008 0.000 1.125 33 L CA 0.276 55.113 54.840 -0.005 0.000 0.835 33 L CB -0.287 41.774 42.059 0.003 0.000 0.953 33 L HN 0.153 nan 8.230 nan 0.000 0.454 34 D N 0.572 120.980 120.400 0.013 0.000 2.368 34 D HA 0.273 4.913 4.640 0.001 0.000 0.268 34 D C 1.173 177.483 176.300 0.018 0.000 1.298 34 D CA 1.197 55.210 54.000 0.021 0.000 0.938 34 D CB 0.361 41.181 40.800 0.034 0.000 1.101 34 D HN 0.280 nan 8.370 nan 0.000 0.509 35 G N 3.310 112.118 108.800 0.013 0.000 2.179 35 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 35 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 35 G C 0.393 175.298 174.900 0.009 0.000 0.977 35 G CA -0.163 44.942 45.100 0.009 0.000 0.641 35 G HN 0.542 nan 8.290 nan 0.000 0.533 36 L N 0.999 122.229 121.223 0.013 0.000 2.416 36 L HA 0.445 4.786 4.340 0.001 0.000 0.272 36 L C 0.178 177.051 176.870 0.004 0.000 1.161 36 L CA 0.306 55.157 54.840 0.017 0.000 0.845 36 L CB 0.503 42.577 42.059 0.025 0.000 1.119 36 L HN 0.283 nan 8.230 nan 0.000 0.464 37 E N 1.670 121.869 120.200 -0.000 0.000 2.393 37 E HA 0.275 4.625 4.350 0.001 0.000 0.273 37 E C -0.728 175.856 176.600 -0.027 0.000 0.918 37 E CA -0.723 55.669 56.400 -0.013 0.000 0.773 37 E CB 1.686 31.380 29.700 -0.010 0.000 1.275 37 E HN 0.595 nan 8.360 nan 0.000 0.451 38 T N -1.719 112.811 114.554 -0.040 0.000 2.940 38 T HA 0.357 4.708 4.350 0.001 0.000 0.309 38 T C 1.139 175.818 174.700 -0.035 0.000 1.056 38 T CA 0.499 62.565 62.100 -0.058 0.000 1.137 38 T CB 0.740 69.574 68.868 -0.056 0.000 0.976 38 T HN 0.841 nan 8.240 nan 0.000 0.547 39 G N 1.223 110.002 108.800 -0.035 0.000 2.258 39 G HA2 -0.016 3.944 3.960 0.001 0.000 0.233 39 G HA3 -0.016 3.944 3.960 0.001 0.000 0.233 39 G C 0.381 175.290 174.900 0.015 0.000 1.006 39 G CA -0.053 45.043 45.100 -0.008 0.000 0.620 39 G HN 1.501 nan 8.290 nan 0.000 0.511 40 A N 0.290 123.122 122.820 0.019 0.000 2.366 40 A HA 0.714 5.035 4.320 0.001 0.000 0.249 40 A C 0.745 178.403 177.584 0.123 0.000 1.084 40 A CA 1.015 53.082 52.037 0.050 0.000 0.794 40 A CB 0.466 19.494 19.000 0.045 0.000 1.034 40 A HN 1.115 nan 8.150 nan 0.000 0.491 41 S N -0.511 115.276 115.700 0.145 0.000 2.508 41 S HA 0.570 5.040 4.470 0.001 0.000 0.284 41 S C -0.543 174.296 174.600 0.398 0.000 1.192 41 S CA -0.503 57.858 58.200 0.267 0.000 1.070 41 S CB 1.222 64.553 63.200 0.219 0.000 1.004 41 S HN 0.617 nan 8.310 nan 0.000 0.493 42 V N 1.727 121.923 119.914 0.470 0.000 2.686 42 V HA 0.709 4.829 4.120 0.001 0.000 0.306 42 V C -0.241 175.917 176.094 0.108 0.000 1.065 42 V CA -0.937 61.566 62.300 0.338 0.000 0.894 42 V CB 1.804 33.790 31.823 0.271 0.000 1.004 42 V HN 0.983 nan 8.190 nan 0.000 0.424 43 A N 3.317 125.959 122.820 -0.297 0.000 2.290 43 A HA 0.673 4.994 4.320 0.001 0.000 0.310 43 A C -0.264 177.161 177.584 -0.265 0.000 1.202 43 A CA -0.419 51.316 52.037 -0.503 0.000 0.837 43 A CB 0.155 18.394 19.000 -1.268 0.000 1.139 43 A HN 0.955 nan 8.150 nan 0.000 0.509 44 H N 2.822 121.679 119.070 -0.355 0.000 2.597 44 H HA 0.172 4.729 4.556 0.001 0.000 0.303 44 H C -0.323 174.890 175.328 -0.192 0.000 1.057 44 H CA -0.708 55.180 56.048 -0.267 0.000 1.261 44 H CB 0.671 30.264 29.762 -0.281 0.000 1.397 44 H HN 0.857 nan 8.280 nan 0.000 0.461 45 N N 2.560 121.225 118.700 -0.057 0.000 2.716 45 N HA -0.201 4.540 4.740 0.001 0.000 0.250 45 N C 1.251 176.712 175.510 -0.082 0.000 1.033 45 N CA 1.330 54.350 53.050 -0.050 0.000 0.727 45 N CB -1.130 37.353 38.487 -0.008 0.000 0.950 45 N HN 1.161 nan 8.380 nan 0.000 0.541 46 G N -1.928 106.780 108.800 -0.152 0.000 2.199 46 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 46 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 46 G C 0.410 175.190 174.900 -0.199 0.000 0.982 46 G CA 0.358 45.346 45.100 -0.187 0.000 0.632 46 G HN 0.907 nan 8.290 nan 0.000 0.529 47 C N 2.178 121.380 119.300 -0.163 0.000 2.246 47 C HA 0.659 5.120 4.460 0.001 0.000 0.329 47 C C 1.620 176.528 174.990 -0.136 0.000 1.221 47 C CA -0.571 58.378 59.018 -0.115 0.000 1.697 47 C CB -1.065 26.621 27.740 -0.090 0.000 2.312 47 C HN 0.903 nan 8.230 nan 0.000 0.509 48 C N 8.448 127.720 119.300 -0.048 0.000 2.638 48 C HA 0.439 4.900 4.460 0.001 0.000 0.410 48 C C -0.027 174.996 174.990 0.054 0.000 1.404 48 C CA 0.077 59.138 59.018 0.072 0.000 1.651 48 C CB -2.130 25.818 27.740 0.347 0.000 2.495 48 C HN 0.848 nan 8.230 nan 0.000 0.606 49 L N 5.705 126.969 121.223 0.068 0.000 2.333 49 L HA 0.557 4.897 4.340 0.001 0.000 0.263 49 L C 0.212 177.286 176.870 0.341 0.000 1.014 49 L CA -0.403 54.487 54.840 0.083 0.000 0.820 49 L CB 2.284 44.203 42.059 -0.232 0.000 1.352 49 L HN 0.454 nan 8.230 nan 0.000 0.421 50 T N 0.818 115.570 114.554 0.329 0.000 2.779 50 T HA 0.354 4.704 4.350 0.001 0.000 0.280 50 T C -0.144 174.581 174.700 0.041 0.000 0.987 50 T CA -0.444 61.788 62.100 0.220 0.000 0.966 50 T CB 1.733 70.662 68.868 0.102 0.000 0.933 50 T HN 0.194 nan 8.240 nan 0.000 0.442 51 V N 4.529 124.359 119.914 -0.140 0.000 2.540 51 V HA 0.065 4.186 4.120 0.001 0.000 0.297 51 V C 1.764 177.672 176.094 -0.310 0.000 1.024 51 V CA 0.791 62.764 62.300 -0.545 0.000 1.105 51 V CB 0.467 32.099 31.823 -0.318 0.000 0.938 51 V HN 1.182 nan 8.190 nan 0.000 0.482 52 T N 0.995 115.340 114.554 -0.348 0.000 3.000 52 T HA 0.281 4.632 4.350 0.001 0.000 0.248 52 T C 0.373 174.992 174.700 -0.134 0.000 1.034 52 T CA 0.061 62.063 62.100 -0.164 0.000 1.060 52 T CB 0.559 69.368 68.868 -0.098 0.000 0.983 52 T HN 0.627 nan 8.240 nan 0.000 0.482 53 E N -0.228 119.863 120.200 -0.182 0.000 2.375 53 E HA 0.579 4.929 4.350 0.001 0.000 0.280 53 E C -1.964 174.573 176.600 -0.106 0.000 0.972 53 E CA -0.853 55.483 56.400 -0.106 0.000 0.782 53 E CB 2.172 31.835 29.700 -0.061 0.000 1.229 53 E HN 0.301 nan 8.360 nan 0.000 0.439 54 I N 3.020 123.557 120.570 -0.055 0.000 2.439 54 I HA 0.363 4.533 4.170 0.001 0.000 0.285 54 I C -0.820 175.299 176.117 0.002 0.000 1.021 54 I CA -0.844 60.441 61.300 -0.025 0.000 1.091 54 I CB 1.683 39.668 38.000 -0.025 0.000 1.242 54 I HN 0.337 nan 8.210 nan 0.000 0.439 55 N N 5.168 123.888 118.700 0.033 0.000 2.623 55 N HA 0.555 5.295 4.740 0.001 0.000 0.256 55 N C 0.251 175.762 175.510 0.001 0.000 1.045 55 N CA 0.554 53.619 53.050 0.024 0.000 0.863 55 N CB 1.284 39.799 38.487 0.046 0.000 1.182 55 N HN 0.904 nan 8.380 nan 0.000 0.523 56 G N 3.973 112.759 108.800 -0.023 0.000 2.596 56 G HA2 -0.415 3.545 3.960 0.001 0.000 0.304 56 G HA3 -0.415 3.545 3.960 0.001 0.000 0.304 56 G C 0.517 175.407 174.900 -0.016 0.000 1.189 56 G CA 0.585 45.657 45.100 -0.048 0.000 0.986 56 G HN 0.862 nan 8.290 nan 0.000 0.548 57 N N -0.411 118.268 118.700 -0.034 0.000 2.268 57 N HA 0.152 4.893 4.740 0.001 0.000 0.204 57 N C 0.371 175.996 175.510 0.192 0.000 1.124 57 N CA 0.002 53.081 53.050 0.047 0.000 0.838 57 N CB 0.047 38.556 38.487 0.037 0.000 0.994 57 N HN 0.724 nan 8.380 nan 0.000 0.489 58 H N 0.781 119.858 119.070 0.012 0.000 2.640 58 H HA 0.314 4.871 4.556 0.001 0.000 0.297 58 H C -0.841 174.503 175.328 0.027 0.000 1.073 58 H CA -0.862 55.198 56.048 0.019 0.000 1.305 58 H CB 1.491 31.258 29.762 0.008 0.000 1.404 58 H HN -0.034 nan 8.280 nan 0.000 0.459 59 V N 3.711 123.725 119.914 0.167 0.000 2.495 59 V HA 0.167 4.287 4.120 0.001 0.000 0.298 59 V C -0.006 176.136 176.094 0.080 0.000 1.031 59 V CA -0.729 61.627 62.300 0.094 0.000 0.871 59 V CB 1.753 33.679 31.823 0.172 0.000 0.988 59 V HN 0.730 nan 8.190 nan 0.000 0.432 60 S N 4.504 120.122 115.700 -0.137 0.000 2.578 60 S HA 0.838 5.309 4.470 0.001 0.000 0.283 60 S C -0.885 173.414 174.600 -0.502 0.000 1.195 60 S CA -0.310 57.819 58.200 -0.118 0.000 1.050 60 S CB 0.808 63.964 63.200 -0.072 0.000 1.012 60 S HN 0.464 nan 8.310 nan 0.000 0.511 61 F N 0.476 120.419 119.950 -0.012 0.000 2.581 61 F HA 0.371 4.899 4.527 0.001 0.000 0.311 61 F C -0.326 175.362 175.800 -0.186 0.000 1.113 61 F CA -1.040 56.906 58.000 -0.091 0.000 0.935 61 F CB 1.548 40.442 39.000 -0.177 0.000 1.232 61 F HN 0.333 nan 8.300 nan 0.000 0.445 62 D N 2.517 122.883 120.400 -0.056 0.000 2.193 62 D HA 0.605 5.245 4.640 0.001 0.000 0.249 62 D C -0.877 175.180 176.300 -0.405 0.000 1.034 62 D CA -0.187 53.627 54.000 -0.311 0.000 0.902 62 D CB 2.013 42.684 40.800 -0.215 0.000 1.182 62 D HN 0.223 nan 8.370 nan 0.000 0.436 63 L N 2.232 123.048 121.223 -0.678 0.000 2.343 63 L HA 0.371 4.712 4.340 0.001 0.000 0.278 63 L C -0.002 176.535 176.870 -0.555 0.000 0.996 63 L CA -0.762 53.756 54.840 -0.536 0.000 0.831 63 L CB 1.221 42.932 42.059 -0.579 0.000 1.232 63 L HN 0.310 nan 8.230 nan 0.000 0.413 64 M N 0.959 120.400 119.600 -0.265 0.000 2.531 64 M HA 0.525 5.006 4.480 0.001 0.000 0.262 64 M C 1.202 177.490 176.300 -0.021 0.000 1.168 64 M CA -0.255 55.014 55.300 -0.051 0.000 0.926 64 M CB 0.269 32.934 32.600 0.108 0.000 1.445 64 M HN 0.360 nan 8.290 nan 0.000 0.531 65 K N -0.008 120.425 120.400 0.054 0.000 2.034 65 K HA -0.274 4.046 4.320 0.001 0.000 0.214 65 K C 1.856 178.454 176.600 -0.003 0.000 1.051 65 K CA 2.560 58.865 56.287 0.030 0.000 0.931 65 K CB -0.206 32.320 32.500 0.043 0.000 0.715 65 K HN 0.830 nan 8.250 nan 0.000 0.446 66 E N 0.019 120.213 120.200 -0.009 0.000 2.110 66 E HA -0.137 4.214 4.350 0.001 0.000 0.193 66 E C 1.689 178.267 176.600 -0.036 0.000 0.988 66 E CA 2.046 58.434 56.400 -0.021 0.000 0.804 66 E CB -0.297 29.388 29.700 -0.025 0.000 0.745 66 E HN 0.352 nan 8.360 nan 0.000 0.458 67 T N 0.717 115.237 114.554 -0.057 0.000 2.674 67 T HA -0.131 4.219 4.350 0.001 0.000 0.265 67 T C 1.817 176.473 174.700 -0.074 0.000 1.039 67 T CA 1.470 63.522 62.100 -0.079 0.000 1.150 67 T CB -0.319 68.472 68.868 -0.127 0.000 0.864 67 T HN 0.141 nan 8.240 nan 0.000 0.427 68 L N 0.402 121.579 121.223 -0.077 0.000 2.083 68 L HA -0.080 4.260 4.340 0.001 0.000 0.209 68 L C 2.874 179.728 176.870 -0.026 0.000 1.083 68 L CA 1.278 56.084 54.840 -0.058 0.000 0.752 68 L CB -0.461 41.567 42.059 -0.052 0.000 0.899 68 L HN 0.159 nan 8.230 nan 0.000 0.433 69 R N 0.310 120.799 120.500 -0.019 0.000 2.075 69 R HA -0.122 4.219 4.340 0.001 0.000 0.232 69 R C 2.181 178.479 176.300 -0.002 0.000 1.126 69 R CA 1.472 57.569 56.100 -0.005 0.000 0.963 69 R CB 0.001 30.300 30.300 -0.002 0.000 0.858 69 R HN 0.337 nan 8.270 nan 0.000 0.435 70 I N 0.391 120.956 120.570 -0.009 0.000 3.854 70 I HA -0.010 4.161 4.170 0.001 0.000 0.312 70 I C 0.316 176.434 176.117 0.001 0.000 1.273 70 I CA 0.280 61.580 61.300 -0.000 0.000 1.298 70 I CB 0.586 38.586 38.000 -0.001 0.000 1.071 70 I HN 0.181 nan 8.210 nan 0.000 0.428 71 T N -2.145 112.403 114.554 -0.011 0.000 2.938 71 T HA 0.222 4.573 4.350 0.001 0.000 0.285 71 T C 0.591 175.290 174.700 -0.000 0.000 1.028 71 T CA -0.546 61.548 62.100 -0.009 0.000 1.005 71 T CB 1.172 70.023 68.868 -0.028 0.000 1.157 71 T HN 0.205 nan 8.240 nan 0.000 0.550 72 N N 0.222 118.927 118.700 0.009 0.000 2.370 72 N HA 0.090 4.830 4.740 0.001 0.000 0.198 72 N C 1.311 176.837 175.510 0.026 0.000 1.156 72 N CA 0.044 53.106 53.050 0.021 0.000 0.839 72 N CB -0.694 37.810 38.487 0.030 0.000 0.989 72 N HN 0.654 nan 8.380 nan 0.000 0.468 73 L N -0.636 120.596 121.223 0.016 0.000 2.156 73 L HA 0.097 4.438 4.340 0.001 0.000 0.208 73 L C 2.332 179.265 176.870 0.105 0.000 1.095 73 L CA 1.179 56.051 54.840 0.054 0.000 0.770 73 L CB -0.675 41.380 42.059 -0.006 0.000 0.914 73 L HN 0.373 nan 8.230 nan 0.000 0.439 74 G N -0.338 108.485 108.800 0.039 0.000 2.470 74 G HA2 -0.210 3.751 3.960 0.001 0.000 0.220 74 G HA3 -0.210 3.751 3.960 0.001 0.000 0.220 74 G C 0.962 175.895 174.900 0.055 0.000 1.121 74 G CA 0.527 45.653 45.100 0.044 0.000 0.766 74 G HN 0.307 nan 8.290 nan 0.000 0.553 75 D N 0.117 120.543 120.400 0.043 0.000 2.347 75 D HA 0.066 4.706 4.640 0.001 0.000 0.215 75 D C 1.236 177.548 176.300 0.021 0.000 0.976 75 D CA -0.031 53.988 54.000 0.031 0.000 0.884 75 D CB 0.071 40.888 40.800 0.028 0.000 0.915 75 D HN 0.250 nan 8.370 nan 0.000 0.526 76 L N 1.003 122.240 121.223 0.024 0.000 2.456 76 L HA 0.122 4.463 4.340 0.001 0.000 0.272 76 L C 0.798 177.625 176.870 -0.072 0.000 1.189 76 L CA 0.361 55.181 54.840 -0.033 0.000 0.846 76 L CB 0.524 42.533 42.059 -0.084 0.000 1.111 76 L HN -0.285 nan 8.230 nan 0.000 0.475 77 K N 1.845 122.195 120.400 -0.082 0.000 2.259 77 K HA 0.460 4.781 4.320 0.001 0.000 0.249 77 K C -0.848 175.672 176.600 -0.134 0.000 0.942 77 K CA -1.054 55.180 56.287 -0.088 0.000 0.816 77 K CB 2.444 34.916 32.500 -0.046 0.000 1.155 77 K HN 0.178 nan 8.250 nan 0.000 0.428 78 V N 1.567 121.398 119.914 -0.137 0.000 2.843 78 V HA -0.059 4.062 4.120 0.001 0.000 0.305 78 V C 1.452 177.453 176.094 -0.154 0.000 1.120 78 V CA 2.143 64.346 62.300 -0.161 0.000 1.254 78 V CB 0.400 32.147 31.823 -0.126 0.000 0.901 78 V HN 1.159 nan 8.190 nan 0.000 0.503 79 G N 3.246 111.916 108.800 -0.218 0.000 2.179 79 G HA2 -0.197 3.763 3.960 0.001 0.000 0.260 79 G HA3 -0.197 3.763 3.960 0.001 0.000 0.260 79 G C -0.099 174.629 174.900 -0.287 0.000 0.977 79 G CA 0.211 45.171 45.100 -0.233 0.000 0.641 79 G HN 0.718 nan 8.290 nan 0.000 0.533 80 D N -0.525 119.716 120.400 -0.265 0.000 2.312 80 D HA 0.564 5.205 4.640 0.001 0.000 0.248 80 D C 0.150 176.239 176.300 -0.352 0.000 1.086 80 D CA -0.086 53.804 54.000 -0.183 0.000 0.948 80 D CB 0.471 41.222 40.800 -0.083 0.000 1.162 80 D HN 0.287 nan 8.370 nan 0.000 0.446 81 W N 0.684 121.964 121.300 -0.034 0.000 2.520 81 W HA 0.486 5.147 4.660 0.000 0.000 0.323 81 W C -0.447 176.049 176.519 -0.037 0.000 1.062 81 W CA -0.808 56.517 57.345 -0.034 0.000 1.215 81 W CB 1.115 30.561 29.460 -0.023 0.000 1.340 81 W HN 0.041 nan 8.180 nan 0.000 0.516 82 V N 0.686 120.700 119.914 0.165 0.000 2.769 82 V HA 0.534 4.654 4.120 0.001 0.000 0.312 82 V C -0.340 175.780 176.094 0.043 0.000 1.061 82 V CA -1.417 60.924 62.300 0.068 0.000 0.931 82 V CB 1.547 33.364 31.823 -0.010 0.000 1.010 82 V HN 0.471 nan 8.190 nan 0.000 0.433 83 N N 2.502 121.205 118.700 0.006 0.000 2.475 83 N HA 0.451 5.192 4.740 0.001 0.000 0.267 83 N C -0.230 175.210 175.510 -0.117 0.000 1.169 83 N CA 0.066 53.098 53.050 -0.030 0.000 0.947 83 N CB 1.376 39.845 38.487 -0.031 0.000 1.061 83 N HN 0.991 nan 8.380 nan 0.000 0.466 84 V N -0.619 119.218 119.914 -0.128 0.000 2.769 84 V HA 0.679 4.800 4.120 0.001 0.000 0.312 84 V C -0.198 175.819 176.094 -0.128 0.000 1.061 84 V CA -0.845 61.322 62.300 -0.221 0.000 0.931 84 V CB 2.364 34.014 31.823 -0.289 0.000 1.010 84 V HN 0.603 nan 8.190 nan 0.000 0.433 85 E N 2.497 122.618 120.200 -0.132 0.000 2.287 85 E HA 0.426 4.777 4.350 0.001 0.000 0.274 85 E C -0.861 175.827 176.600 0.147 0.000 0.896 85 E CA -0.811 55.589 56.400 -0.000 0.000 0.788 85 E CB 2.119 31.817 29.700 -0.004 0.000 1.244 85 E HN 0.820 nan 8.360 nan 0.000 0.408 86 R N 1.019 121.616 120.500 0.161 0.000 2.649 86 R HA 0.431 4.772 4.340 0.001 0.000 0.270 86 R C 0.155 176.612 176.300 0.262 0.000 1.105 86 R CA -0.148 56.079 56.100 0.210 0.000 1.193 86 R CB 0.515 30.876 30.300 0.101 0.000 1.120 86 R HN 0.501 nan 8.270 nan 0.000 0.561 87 A N 0.948 123.820 122.820 0.086 0.000 2.483 87 A HA 0.365 4.685 4.320 0.001 0.000 0.238 87 A C 0.352 177.789 177.584 -0.245 0.000 1.070 87 A CA 0.106 51.953 52.037 -0.316 0.000 0.770 87 A CB 0.124 18.914 19.000 -0.350 0.000 1.008 87 A HN 0.784 nan 8.150 nan 0.000 0.497 88 A N 2.065 124.664 122.820 -0.368 0.000 2.448 88 A HA 0.507 4.827 4.320 0.001 0.000 0.239 88 A C 0.569 177.981 177.584 -0.287 0.000 1.080 88 A CA 0.465 52.345 52.037 -0.263 0.000 0.779 88 A CB 0.181 19.005 19.000 -0.293 0.000 1.026 88 A HN 0.883 nan 8.150 nan 0.000 0.499 89 K N -0.587 119.665 120.400 -0.247 0.000 2.439 89 K HA 0.628 4.948 4.320 0.001 0.000 0.260 89 K C -1.151 175.309 176.600 -0.235 0.000 1.032 89 K CA -0.617 55.512 56.287 -0.263 0.000 0.882 89 K CB 1.507 33.941 32.500 -0.111 0.000 1.420 89 K HN 0.629 nan 8.250 nan 0.000 0.455 98 L N 5.367 126.320 121.223 -0.451 0.000 2.276 98 L HA 0.575 4.916 4.340 0.001 0.000 0.286 98 L C -0.888 175.697 176.870 -0.474 0.000 1.024 98 L CA -0.134 54.498 54.840 -0.346 0.000 0.826 98 L CB 0.467 42.428 42.059 -0.162 0.000 1.211 98 L HN 0.726 nan 8.230 nan 0.000 0.422 99 M N 2.592 121.969 119.600 -0.372 0.000 2.423 99 M HA 0.294 4.775 4.480 0.001 0.000 0.335 99 M C 1.315 177.526 176.300 -0.148 0.000 1.177 99 M CA -0.223 54.900 55.300 -0.296 0.000 1.038 99 M CB 2.050 34.514 32.600 -0.226 0.000 1.641 99 M HN 0.738 nan 8.290 nan 0.000 0.455 100 S N 0.376 115.958 115.700 -0.197 0.000 2.425 100 S HA 0.176 4.646 4.470 0.001 0.000 0.225 100 S C 1.349 175.806 174.600 -0.239 0.000 1.024 100 S CA 0.498 58.499 58.200 -0.332 0.000 0.951 100 S CB -0.134 62.724 63.200 -0.569 0.000 0.796 100 S HN 1.180 nan 8.310 nan 0.000 0.498 101 G N 0.949 109.704 108.800 -0.074 0.000 2.132 101 G HA2 -0.204 3.757 3.960 0.001 0.000 0.234 101 G HA3 -0.204 3.757 3.960 0.001 0.000 0.234 101 G C -0.224 174.756 174.900 0.133 0.000 0.989 101 G CA 0.149 45.258 45.100 0.015 0.000 0.676 101 G HN 0.766 nan 8.290 nan 0.000 0.522 102 H N 0.100 119.174 119.070 0.006 0.000 2.638 102 H HA 0.426 4.982 4.556 0.000 0.000 0.303 102 H C 0.354 175.668 175.328 -0.023 0.000 1.034 102 H CA -1.413 54.629 56.048 -0.009 0.000 1.225 102 H CB 1.056 30.813 29.762 -0.008 0.000 1.394 102 H HN 0.082 nan 8.280 nan 0.000 0.477 103 I N 3.613 124.242 120.570 0.098 0.000 2.496 103 I HA -0.075 4.095 4.170 0.001 0.000 0.285 103 I C 1.111 177.252 176.117 0.039 0.000 1.080 103 I CA 0.374 61.699 61.300 0.041 0.000 1.404 103 I CB 1.093 39.100 38.000 0.011 0.000 1.403 103 I HN 0.806 nan 8.210 nan 0.000 0.539 104 M N 4.155 123.778 119.600 0.037 0.000 2.556 104 M HA 0.028 4.509 4.480 0.001 0.000 0.264 104 M C 0.796 177.124 176.300 0.048 0.000 1.163 104 M CA 1.192 56.517 55.300 0.043 0.000 1.186 104 M CB 0.546 33.175 32.600 0.049 0.000 1.321 104 M HN 0.753 nan 8.290 nan 0.000 0.485 105 T N -1.337 113.247 114.554 0.051 0.000 2.645 105 T HA 0.516 4.866 4.350 0.001 0.000 0.300 105 T C -1.243 173.487 174.700 0.050 0.000 1.210 105 T CA -0.225 61.909 62.100 0.057 0.000 1.034 105 T CB 1.299 70.215 68.868 0.080 0.000 1.537 105 T HN 0.367 nan 8.240 nan 0.000 0.492 106 T N -0.550 114.039 114.554 0.059 0.000 2.916 106 T HA 0.904 5.255 4.350 0.001 0.000 0.292 106 T C -0.658 174.092 174.700 0.083 0.000 1.064 106 T CA -0.502 61.632 62.100 0.056 0.000 1.011 106 T CB 1.552 70.449 68.868 0.049 0.000 1.152 106 T HN 1.019 nan 8.240 nan 0.000 0.510 107 A N 0.631 123.503 122.820 0.086 0.000 2.469 107 A HA 0.816 5.136 4.320 0.001 0.000 0.299 107 A C -0.910 176.779 177.584 0.175 0.000 1.098 107 A CA -0.891 51.227 52.037 0.135 0.000 0.737 107 A CB 1.591 20.677 19.000 0.144 0.000 1.312 107 A HN 0.919 nan 8.150 nan 0.000 0.414 108 E N 0.270 120.585 120.200 0.192 0.000 2.171 108 E HA 0.497 4.847 4.350 0.001 0.000 0.271 108 E C -1.071 175.632 176.600 0.172 0.000 0.916 108 E CA -0.625 55.870 56.400 0.159 0.000 0.774 108 E CB 1.702 31.452 29.700 0.084 0.000 1.128 108 E HN 0.427 nan 8.360 nan 0.000 0.403 109 V N 3.603 123.583 119.914 0.110 0.000 2.434 109 V HA 0.209 4.329 4.120 0.001 0.000 0.281 109 V C 0.431 176.448 176.094 -0.129 0.000 1.005 109 V CA 0.393 62.611 62.300 -0.137 0.000 1.089 109 V CB -0.211 31.542 31.823 -0.117 0.000 0.978 109 V HN 0.712 nan 8.190 nan 0.000 0.474 122 W N 5.140 126.151 121.300 -0.482 0.000 2.469 122 W HA 0.675 5.335 4.660 -0.002 0.000 0.320 122 W C -0.847 175.266 176.519 -0.677 0.000 1.086 122 W CA -0.160 56.941 57.345 -0.408 0.000 1.211 122 W CB 1.401 30.709 29.460 -0.253 0.000 1.298 122 W HN 0.135 nan 8.180 nan 0.000 0.525 123 F N 2.568 122.290 119.950 -0.379 0.000 2.520 123 F HA 0.310 4.836 4.527 -0.001 0.000 0.322 123 F C 0.088 175.706 175.800 -0.304 0.000 1.103 123 F CA -1.361 56.364 58.000 -0.457 0.000 0.926 123 F CB 1.768 40.279 39.000 -0.814 0.000 1.154 123 F HN 0.021 nan 8.300 nan 0.000 0.453 124 K N 2.690 123.129 120.400 0.066 0.000 2.267 124 K HA 0.471 4.791 4.320 0.001 0.000 0.282 124 K C -1.301 175.374 176.600 0.125 0.000 1.078 124 K CA -0.229 56.108 56.287 0.083 0.000 0.903 124 K CB 0.812 33.345 32.500 0.054 0.000 1.111 124 K HN 0.490 nan 8.250 nan 0.000 0.475 125 V N 6.984 126.998 119.914 0.167 0.000 2.415 125 V HA -0.030 4.091 4.120 0.001 0.000 0.267 125 V C 1.152 177.329 176.094 0.138 0.000 1.042 125 V CA 0.050 62.470 62.300 0.201 0.000 1.000 125 V CB 0.742 32.738 31.823 0.288 0.000 1.015 125 V HN 0.940 nan 8.190 nan 0.000 0.478 126 Q N 2.617 122.489 119.800 0.119 0.000 2.077 126 Q HA -0.200 4.140 4.340 0.001 0.000 0.206 126 Q C 0.916 176.964 176.000 0.080 0.000 0.989 126 Q CA 1.677 57.532 55.803 0.088 0.000 0.853 126 Q CB -0.009 28.775 28.738 0.076 0.000 0.907 126 Q HN 0.757 nan 8.270 nan 0.000 0.418 127 D N -0.135 120.318 120.400 0.089 0.000 3.179 127 D HA 0.136 4.777 4.640 0.001 0.000 0.267 127 D C 0.274 176.622 176.300 0.079 0.000 1.348 127 D CA -0.147 53.899 54.000 0.077 0.000 0.897 127 D CB 0.052 40.898 40.800 0.076 0.000 1.062 127 D HN -0.023 nan 8.370 nan 0.000 0.494 128 S N 0.513 116.261 115.700 0.080 0.000 2.508 128 S HA -0.397 4.074 4.470 0.001 0.000 0.276 128 S C 1.683 176.312 174.600 0.049 0.000 1.154 128 S CA 1.970 60.215 58.200 0.076 0.000 1.079 128 S CB -0.316 62.922 63.200 0.063 0.000 0.922 128 S HN 0.703 nan 8.310 nan 0.000 0.469 129 Q N 0.653 120.473 119.800 0.034 0.000 2.226 129 Q HA -0.000 4.340 4.340 0.001 0.000 0.204 129 Q C 1.689 177.661 176.000 -0.047 0.000 0.975 129 Q CA 1.040 56.843 55.803 -0.001 0.000 0.866 129 Q CB -0.222 28.520 28.738 0.006 0.000 0.915 129 Q HN 0.593 nan 8.270 nan 0.000 0.440 130 L N 0.316 121.542 121.223 0.006 0.000 2.622 130 L HA -0.044 4.296 4.340 0.001 0.000 0.233 130 L C 1.901 178.750 176.870 -0.034 0.000 1.156 130 L CA -0.196 54.654 54.840 0.016 0.000 0.866 130 L CB -0.192 41.967 42.059 0.168 0.000 0.980 130 L HN 0.367 nan 8.230 nan 0.000 0.448 131 M N 0.719 120.302 119.600 -0.028 0.000 2.358 131 M HA -0.183 4.298 4.480 0.001 0.000 0.264 131 M C 2.183 178.438 176.300 -0.075 0.000 1.064 131 M CA 1.553 56.856 55.300 0.004 0.000 1.093 131 M CB -0.318 32.312 32.600 0.050 0.000 1.401 131 M HN 0.203 nan 8.290 nan 0.000 0.440 132 K N -1.579 118.686 120.400 -0.225 0.000 2.442 132 K HA -0.190 4.131 4.320 0.001 0.000 0.198 132 K C 0.839 177.275 176.600 -0.272 0.000 1.044 132 K CA 1.562 57.674 56.287 -0.292 0.000 0.948 132 K CB -0.554 31.696 32.500 -0.417 0.000 0.762 132 K HN 0.449 nan 8.250 nan 0.000 0.472 133 Y N 0.706 121.009 120.300 0.005 0.000 2.442 133 Y HA 0.341 4.895 4.550 0.006 0.000 0.250 133 Y C 0.582 176.453 175.900 -0.047 0.000 1.113 133 Y CA -0.926 57.168 58.100 -0.010 0.000 1.273 133 Y CB 0.711 39.168 38.460 -0.005 0.000 1.138 133 Y HN -0.105 nan 8.280 nan 0.000 0.522 134 I N 2.971 123.569 120.570 0.045 0.000 2.307 134 I HA 0.246 4.417 4.170 0.001 0.000 0.287 134 I C -0.989 175.108 176.117 -0.032 0.000 1.054 134 I CA -0.109 61.143 61.300 -0.081 0.000 1.218 134 I CB 0.353 38.217 38.000 -0.227 0.000 1.398 134 I HN 0.016 nan 8.210 nan 0.000 0.475 135 L N 5.489 126.696 121.223 -0.026 0.000 2.341 135 L HA 0.445 4.786 4.340 0.001 0.000 0.267 135 L C -0.373 176.528 176.870 0.052 0.000 1.009 135 L CA -1.173 53.686 54.840 0.032 0.000 0.819 135 L CB 1.370 43.450 42.059 0.035 0.000 1.323 135 L HN 0.282 nan 8.230 nan 0.000 0.425 136 Y N 2.471 122.748 120.300 -0.038 0.000 2.717 136 Y HA -0.073 4.479 4.550 0.003 0.000 0.330 136 Y C 0.910 176.766 175.900 -0.073 0.000 1.217 136 Y CA 0.052 58.128 58.100 -0.040 0.000 1.506 136 Y CB 0.140 38.593 38.460 -0.012 0.000 1.268 136 Y HN 0.616 nan 8.280 nan 0.000 0.561 137 K N 1.865 121.895 120.400 -0.617 0.000 3.391 137 K HA -0.176 4.144 4.320 0.001 0.000 0.307 137 K C 0.288 176.639 176.600 -0.415 0.000 1.304 137 K CA 0.785 56.691 56.287 -0.635 0.000 0.904 137 K CB -1.597 30.464 32.500 -0.732 0.000 1.293 137 K HN 0.925 nan 8.250 nan 0.000 0.470 138 G N -0.109 108.510 108.800 -0.301 0.000 2.509 138 G HA2 0.664 4.625 3.960 0.001 0.000 0.328 138 G HA3 0.664 4.625 3.960 0.001 0.000 0.328 138 G C -0.457 174.260 174.900 -0.304 0.000 1.194 138 G CA -0.838 44.080 45.100 -0.304 0.000 0.967 138 G HN 0.065 nan 8.290 nan 0.000 0.488 139 F N -0.794 119.008 119.950 -0.248 0.000 2.378 139 F HA 0.684 5.212 4.527 0.001 0.000 0.319 139 F C 0.615 176.201 175.800 -0.357 0.000 1.155 139 F CA -0.247 57.495 58.000 -0.430 0.000 1.157 139 F CB 1.421 39.900 39.000 -0.869 0.000 1.252 139 F HN 0.215 nan 8.300 nan 0.000 0.550 140 I N -0.576 119.927 120.570 -0.111 0.000 2.961 140 I HA 0.478 4.648 4.170 0.001 0.000 0.303 140 I C -1.278 174.847 176.117 0.013 0.000 1.505 140 I CA -0.524 60.737 61.300 -0.066 0.000 0.964 140 I CB 2.248 40.134 38.000 -0.189 0.000 1.348 140 I HN 0.553 nan 8.210 nan 0.000 0.508 141 G N 5.857 114.684 108.800 0.045 0.000 2.502 141 G HA2 0.670 4.631 3.960 0.001 0.000 0.311 141 G HA3 0.670 4.631 3.960 0.001 0.000 0.311 141 G C -1.211 173.674 174.900 -0.025 0.000 1.270 141 G CA -0.310 44.816 45.100 0.043 0.000 0.948 141 G HN 0.429 nan 8.290 nan 0.000 0.487 142 I N 2.599 123.146 120.570 -0.038 0.000 2.382 142 I HA 0.194 4.364 4.170 0.001 0.000 0.285 142 I C -0.282 175.802 176.117 -0.055 0.000 1.007 142 I CA -0.593 60.654 61.300 -0.088 0.000 1.142 142 I CB 1.788 39.693 38.000 -0.157 0.000 1.289 142 I HN 0.432 nan 8.210 nan 0.000 0.453 143 D N 5.285 125.653 120.400 -0.054 0.000 2.882 143 D HA -0.204 4.437 4.640 0.001 0.000 0.229 143 D C 1.119 177.389 176.300 -0.050 0.000 1.167 143 D CA 1.779 55.757 54.000 -0.037 0.000 0.759 143 D CB -0.756 40.039 40.800 -0.008 0.000 1.088 143 D HN 1.131 nan 8.370 nan 0.000 0.425 144 G N -1.059 107.702 108.800 -0.065 0.000 2.175 144 G HA2 -0.304 3.656 3.960 0.001 0.000 0.244 144 G HA3 -0.304 3.656 3.960 0.001 0.000 0.244 144 G C 0.298 175.169 174.900 -0.048 0.000 0.982 144 G CA 0.131 45.176 45.100 -0.091 0.000 0.641 144 G HN 0.494 nan 8.290 nan 0.000 0.527 145 I N 1.999 122.558 120.570 -0.018 0.000 2.321 145 I HA 0.471 4.641 4.170 0.001 0.000 0.291 145 I C 0.856 176.993 176.117 0.033 0.000 0.998 145 I CA -0.598 60.707 61.300 0.009 0.000 1.227 145 I CB 1.858 39.870 38.000 0.020 0.000 1.368 145 I HN 0.134 nan 8.210 nan 0.000 0.466 146 S N 7.691 123.422 115.700 0.051 0.000 2.510 146 S HA 0.597 5.068 4.470 0.001 0.000 0.279 146 S C -0.551 174.080 174.600 0.052 0.000 1.284 146 S CA -0.054 58.198 58.200 0.088 0.000 1.059 146 S CB 0.045 63.291 63.200 0.077 0.000 0.901 146 S HN 0.477 nan 8.310 nan 0.000 0.491 147 L N 3.033 124.286 121.223 0.050 0.000 2.479 147 L HA 0.499 4.840 4.340 0.001 0.000 0.255 147 L C -0.286 176.659 176.870 0.125 0.000 1.026 147 L CA -0.987 53.911 54.840 0.096 0.000 0.842 147 L CB 2.349 44.459 42.059 0.084 0.000 1.444 147 L HN 0.434 nan 8.230 nan 0.000 0.409 148 T N 0.772 115.379 114.554 0.088 0.000 2.829 148 T HA 0.455 4.805 4.350 0.001 0.000 0.282 148 T C -0.262 174.430 174.700 -0.014 0.000 0.990 148 T CA -0.407 61.680 62.100 -0.023 0.000 1.028 148 T CB 1.708 70.504 68.868 -0.121 0.000 0.951 148 T HN 0.217 nan 8.240 nan 0.000 0.460 149 V N 3.706 123.580 119.914 -0.066 0.000 2.572 149 V HA 0.402 4.523 4.120 0.001 0.000 0.291 149 V C 1.237 177.388 176.094 0.095 0.000 1.039 149 V CA 0.078 62.378 62.300 -0.001 0.000 1.055 149 V CB 0.785 32.568 31.823 -0.068 0.000 0.969 149 V HN 1.058 nan 8.190 nan 0.000 0.482 150 G N 3.322 112.223 108.800 0.168 0.000 3.137 150 G HA2 0.201 4.161 3.960 0.001 0.000 0.163 150 G HA3 0.201 4.161 3.960 0.001 0.000 0.163 150 G C 0.096 175.150 174.900 0.257 0.000 1.602 150 G CA -0.386 44.878 45.100 0.273 0.000 1.067 150 G HN 0.655 nan 8.290 nan 0.000 0.568 151 E N -0.633 119.580 120.200 0.022 0.000 2.404 151 E HA 0.351 4.702 4.350 0.001 0.000 0.261 151 E C -0.189 176.396 176.600 -0.024 0.000 1.074 151 E CA -0.139 56.244 56.400 -0.028 0.000 0.917 151 E CB 1.128 30.958 29.700 0.216 0.000 0.965 151 E HN 0.342 nan 8.360 nan 0.000 0.433 152 V N -0.187 119.840 119.914 0.189 0.000 3.141 152 V HA 0.814 4.935 4.120 0.001 0.000 0.312 152 V C -0.374 175.946 176.094 0.377 0.000 1.157 152 V CA -0.267 62.227 62.300 0.323 0.000 1.041 152 V CB 1.739 33.699 31.823 0.228 0.000 1.071 152 V HN 0.880 nan 8.190 nan 0.000 0.441 153 T N -2.431 112.332 114.554 0.349 0.000 2.787 153 T HA 0.665 5.015 4.350 0.001 0.000 0.297 153 T C -2.487 172.313 174.700 0.168 0.000 1.221 153 T CA -1.108 61.113 62.100 0.202 0.000 1.006 153 T CB 1.341 70.290 68.868 0.135 0.000 1.328 153 T HN 0.488 nan 8.240 nan 0.000 0.509 154 P HA -0.011 nan 4.420 nan 0.000 0.218 154 P C 1.494 178.858 177.300 0.106 0.000 1.149 154 P CA 1.674 64.826 63.100 0.086 0.000 0.817 154 P CB -0.187 31.544 31.700 0.051 0.000 0.785 155 T N -4.302 110.320 114.554 0.114 0.000 3.014 155 T HA 0.152 4.502 4.350 0.001 0.000 0.250 155 T C 0.862 175.673 174.700 0.185 0.000 1.060 155 T CA -0.282 61.890 62.100 0.121 0.000 1.040 155 T CB 0.044 68.955 68.868 0.073 0.000 0.971 155 T HN 0.080 nan 8.240 nan 0.000 0.497 156 R N 0.455 121.111 120.500 0.259 0.000 2.831 156 R HA 0.703 5.044 4.340 0.001 0.000 0.266 156 R C -1.506 175.129 176.300 0.559 0.000 1.051 156 R CA -0.924 55.388 56.100 0.352 0.000 0.943 156 R CB 0.822 31.302 30.300 0.300 0.000 1.228 156 R HN 0.334 nan 8.270 nan 0.000 0.467 157 F N -1.208 118.973 119.950 0.385 0.000 2.662 157 F HA 0.755 5.281 4.527 -0.002 0.000 0.312 157 F C -0.995 174.529 175.800 -0.461 0.000 1.113 157 F CA -1.324 56.676 58.000 -0.000 0.000 0.951 157 F CB 1.252 40.273 39.000 0.035 0.000 1.344 157 F HN 0.883 nan 8.300 nan 0.000 0.462 158 C N 2.269 121.164 119.300 -0.674 0.000 2.634 158 C HA 0.977 5.437 4.460 0.001 0.000 0.313 158 C C -0.620 174.285 174.990 -0.143 0.000 1.198 158 C CA -0.465 58.016 59.018 -0.895 0.000 1.605 158 C CB 0.829 27.392 27.740 -1.962 0.000 2.196 158 C HN 1.267 nan 8.230 nan 0.000 0.486 159 V N 1.167 121.035 119.914 -0.077 0.000 2.876 159 V HA 0.623 4.743 4.120 0.001 0.000 0.312 159 V C -0.945 175.112 176.094 -0.061 0.000 1.085 159 V CA -0.435 61.921 62.300 0.093 0.000 0.945 159 V CB 1.443 33.415 31.823 0.248 0.000 1.017 159 V HN 1.002 nan 8.190 nan 0.000 0.428 160 H N 3.355 122.445 119.070 0.034 0.000 2.581 160 H HA 0.694 5.250 4.556 -0.000 0.000 0.308 160 H C -0.424 174.931 175.328 0.045 0.000 1.040 160 H CA -0.221 55.844 56.048 0.029 0.000 1.231 160 H CB 1.250 31.026 29.762 0.023 0.000 1.396 160 H HN 0.651 nan 8.280 nan 0.000 0.467 161 L N 4.770 126.041 121.223 0.079 0.000 2.343 161 L HA 0.457 4.797 4.340 0.001 0.000 0.275 161 L C 0.186 177.099 176.870 0.073 0.000 1.056 161 L CA -1.023 53.863 54.840 0.078 0.000 0.804 161 L CB 1.128 43.223 42.059 0.060 0.000 1.203 161 L HN 0.555 nan 8.230 nan 0.000 0.440 162 I N -0.940 119.667 120.570 0.062 0.000 2.750 162 I HA 0.486 4.656 4.170 0.001 0.000 0.308 162 I C -2.013 174.124 176.117 0.034 0.000 1.016 162 I CA -2.089 59.241 61.300 0.050 0.000 1.098 162 I CB 1.036 39.064 38.000 0.047 0.000 1.279 162 I HN 0.279 nan 8.210 nan 0.000 0.454 163 P HA -0.250 nan 4.420 nan 0.000 0.214 163 P C 1.342 178.648 177.300 0.010 0.000 1.169 163 P CA 1.616 64.725 63.100 0.015 0.000 0.908 163 P CB 0.066 31.773 31.700 0.012 0.000 0.791 164 E N -1.159 119.048 120.200 0.011 0.000 2.118 164 E HA -0.167 4.183 4.350 0.001 0.000 0.195 164 E C 1.783 178.387 176.600 0.006 0.000 0.992 164 E CA 1.541 57.944 56.400 0.005 0.000 0.804 164 E CB -0.351 29.352 29.700 0.006 0.000 0.741 164 E HN 0.144 nan 8.360 nan 0.000 0.458 165 T N 1.157 115.720 114.554 0.016 0.000 2.708 165 T HA -0.125 4.225 4.350 0.001 0.000 0.266 165 T C 1.840 176.549 174.700 0.016 0.000 1.037 165 T CA 1.143 63.255 62.100 0.021 0.000 1.146 165 T CB -0.130 68.759 68.868 0.035 0.000 0.865 165 T HN 0.166 nan 8.240 nan 0.000 0.435 166 L N 0.991 122.222 121.223 0.014 0.000 2.046 166 L HA -0.106 4.235 4.340 0.001 0.000 0.208 166 L C 2.852 179.715 176.870 -0.012 0.000 1.077 166 L CA 1.719 56.564 54.840 0.007 0.000 0.747 166 L CB -0.685 41.378 42.059 0.006 0.000 0.896 166 L HN 0.457 nan 8.230 nan 0.000 0.432 167 E N 0.643 120.833 120.200 -0.017 0.000 2.072 167 E HA -0.184 4.167 4.350 0.001 0.000 0.190 167 E C 1.962 178.535 176.600 -0.045 0.000 0.982 167 E CA 0.673 57.052 56.400 -0.036 0.000 0.803 167 E CB -0.006 29.675 29.700 -0.032 0.000 0.755 167 E HN 0.391 nan 8.360 nan 0.000 0.453 168 R N 1.130 121.614 120.500 -0.027 0.000 2.323 168 R HA 0.052 4.393 4.340 0.001 0.000 0.198 168 R C 0.894 177.183 176.300 -0.018 0.000 0.988 168 R CA 1.008 57.094 56.100 -0.023 0.000 1.041 168 R CB 0.144 30.439 30.300 -0.008 0.000 0.926 168 R HN 0.362 nan 8.270 nan 0.000 0.476 169 T N -3.779 110.764 114.554 -0.019 0.000 2.838 169 T HA 0.153 4.503 4.350 0.001 0.000 0.292 169 T C 0.982 175.672 174.700 -0.017 0.000 1.113 169 T CA -0.471 61.624 62.100 -0.008 0.000 1.008 169 T CB 2.012 70.886 68.868 0.010 0.000 1.259 169 T HN 0.015 nan 8.240 nan 0.000 0.520 170 T N -0.483 114.075 114.554 0.006 0.000 3.129 170 T HA 0.184 4.535 4.350 0.001 0.000 0.251 170 T C 1.822 176.539 174.700 0.028 0.000 1.117 170 T CA -0.023 62.084 62.100 0.012 0.000 1.034 170 T CB -0.507 68.397 68.868 0.059 0.000 0.968 170 T HN 0.491 nan 8.240 nan 0.000 0.526 171 L N 0.780 122.024 121.223 0.036 0.000 2.083 171 L HA 0.052 4.392 4.340 0.001 0.000 0.209 171 L C 2.804 179.703 176.870 0.047 0.000 1.083 171 L CA 1.583 56.460 54.840 0.063 0.000 0.752 171 L CB -1.028 41.078 42.059 0.080 0.000 0.899 171 L HN 0.533 nan 8.230 nan 0.000 0.433 172 G N 0.146 108.957 108.800 0.019 0.000 2.514 172 G HA2 -0.321 3.640 3.960 0.001 0.000 0.217 172 G HA3 -0.321 3.640 3.960 0.001 0.000 0.217 172 G C 1.353 176.254 174.900 0.002 0.000 1.198 172 G CA 0.695 45.798 45.100 0.005 0.000 0.780 172 G HN 0.257 nan 8.290 nan 0.000 0.565 173 K N 0.893 121.290 120.400 -0.004 0.000 2.633 173 K HA 0.065 4.386 4.320 0.001 0.000 0.193 173 K C 0.564 177.175 176.600 0.018 0.000 1.033 173 K CA 0.345 56.632 56.287 -0.001 0.000 0.980 173 K CB 0.132 32.626 32.500 -0.010 0.000 0.800 173 K HN 0.216 nan 8.250 nan 0.000 0.493 174 K N 2.619 123.037 120.400 0.029 0.000 2.285 174 K HA 0.053 4.374 4.320 0.001 0.000 0.286 174 K C -0.093 176.518 176.600 0.017 0.000 1.072 174 K CA -0.364 55.948 56.287 0.041 0.000 0.913 174 K CB 0.748 33.296 32.500 0.081 0.000 1.067 174 K HN 0.052 nan 8.250 nan 0.000 0.479 175 K N 2.659 123.068 120.400 0.015 0.000 2.118 175 K HA 0.175 4.495 4.320 0.001 0.000 0.264 175 K C 0.154 176.748 176.600 -0.010 0.000 1.000 175 K CA -0.889 55.397 56.287 -0.001 0.000 0.929 175 K CB 0.871 33.374 32.500 0.005 0.000 1.021 175 K HN 0.283 nan 8.250 nan 0.000 0.463 176 L N 1.915 123.121 121.223 -0.027 0.000 2.678 176 L HA -0.042 4.298 4.340 0.001 0.000 0.285 176 L C 1.303 178.163 176.870 -0.016 0.000 1.233 176 L CA 2.601 57.419 54.840 -0.037 0.000 0.920 176 L CB -0.475 41.561 42.059 -0.039 0.000 1.176 176 L HN 1.092 nan 8.230 nan 0.000 0.495 177 G N 2.518 111.310 108.800 -0.014 0.000 2.225 177 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 177 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 177 G C 0.524 175.443 174.900 0.032 0.000 0.988 177 G CA 0.297 45.402 45.100 0.008 0.000 0.625 177 G HN 1.276 nan 8.290 nan 0.000 0.527 178 A N 0.118 122.961 122.820 0.038 0.000 2.483 178 A HA 0.647 4.967 4.320 0.001 0.000 0.238 178 A C 0.701 178.343 177.584 0.097 0.000 1.070 178 A CA 0.746 52.820 52.037 0.062 0.000 0.770 178 A CB 0.248 19.286 19.000 0.064 0.000 1.008 178 A HN 0.645 nan 8.150 nan 0.000 0.497 179 R N 0.274 120.827 120.500 0.088 0.000 2.428 179 R HA 0.557 4.897 4.340 0.001 0.000 0.294 179 R C -0.676 175.682 176.300 0.097 0.000 1.000 179 R CA -0.280 55.878 56.100 0.096 0.000 0.960 179 R CB 1.164 31.504 30.300 0.066 0.000 1.076 179 R HN 0.741 nan 8.270 nan 0.000 0.475 180 V N 0.553 120.524 119.914 0.094 0.000 2.914 180 V HA 0.517 4.637 4.120 0.001 0.000 0.314 180 V C -0.688 175.411 176.094 0.007 0.000 1.084 180 V CA -1.370 60.955 62.300 0.043 0.000 0.963 180 V CB 2.115 33.941 31.823 0.005 0.000 1.025 180 V HN 0.646 nan 8.190 nan 0.000 0.432 181 N N 2.669 121.363 118.700 -0.009 0.000 2.458 181 N HA 0.480 5.221 4.740 0.001 0.000 0.270 181 N C -0.813 174.681 175.510 -0.028 0.000 1.102 181 N CA -0.275 52.768 53.050 -0.012 0.000 0.967 181 N CB 1.158 39.634 38.487 -0.018 0.000 1.078 181 N HN 0.581 nan 8.380 nan 0.000 0.471 182 I N 1.331 121.898 120.570 -0.005 0.000 2.339 182 I HA 0.210 4.380 4.170 0.001 0.000 0.290 182 I C 0.615 176.734 176.117 0.004 0.000 0.994 182 I CA -0.590 60.708 61.300 -0.003 0.000 1.191 182 I CB 0.884 38.906 38.000 0.037 0.000 1.343 182 I HN 0.387 nan 8.210 nan 0.000 0.458 183 E N 6.528 126.724 120.200 -0.006 0.000 2.113 183 E HA 0.340 4.690 4.350 0.001 0.000 0.273 183 E C -0.744 175.861 176.600 0.009 0.000 0.924 183 E CA -0.762 55.640 56.400 0.003 0.000 0.764 183 E CB 1.316 31.011 29.700 -0.008 0.000 1.104 183 E HN 0.284 nan 8.360 nan 0.000 0.406 184 I N 3.351 123.920 120.570 -0.001 0.000 2.575 184 I HA -0.016 4.154 4.170 0.001 0.000 0.285 184 I C 0.479 176.595 176.117 -0.001 0.000 1.085 184 I CA -0.226 61.065 61.300 -0.016 0.000 1.403 184 I CB 0.621 38.573 38.000 -0.081 0.000 1.409 184 I HN 0.628 nan 8.210 nan 0.000 0.557 185 D N 8.552 128.985 120.400 0.056 0.000 2.382 185 D HA 0.093 4.733 4.640 0.001 0.000 0.259 185 D C -1.615 174.704 176.300 0.031 0.000 1.224 185 D CA -1.099 52.992 54.000 0.151 0.000 0.894 185 D CB 1.077 42.038 40.800 0.269 0.000 1.127 185 D HN 0.207 nan 8.370 nan 0.000 0.487 186 P HA -0.236 nan 4.420 nan 0.000 0.216 186 P C 1.229 178.512 177.300 -0.029 0.000 1.150 186 P CA 1.196 64.265 63.100 -0.052 0.000 0.843 186 P CB 0.102 31.765 31.700 -0.062 0.000 0.787 187 Q N -0.568 119.248 119.800 0.027 0.000 2.020 187 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 187 Q C 1.898 177.918 176.000 0.034 0.000 0.982 187 Q CA 2.369 58.197 55.803 0.041 0.000 0.838 187 Q CB -0.679 28.109 28.738 0.084 0.000 0.899 187 Q HN 0.136 nan 8.270 nan 0.000 0.423 188 T N 1.042 115.626 114.554 0.051 0.000 2.684 188 T HA -0.264 4.087 4.350 0.001 0.000 0.267 188 T C 1.688 176.416 174.700 0.046 0.000 1.036 188 T CA 1.657 63.794 62.100 0.062 0.000 1.148 188 T CB -0.343 68.575 68.868 0.083 0.000 0.863 188 T HN 0.436 nan 8.240 nan 0.000 0.436 189 Q N 0.775 120.502 119.800 -0.121 0.000 2.077 189 Q HA -0.182 4.158 4.340 0.001 0.000 0.206 189 Q C 2.494 178.445 176.000 -0.081 0.000 0.989 189 Q CA 1.766 57.349 55.803 -0.366 0.000 0.853 189 Q CB -0.347 28.038 28.738 -0.587 0.000 0.907 189 Q HN 0.564 nan 8.270 nan 0.000 0.418 190 A N -0.164 122.629 122.820 -0.045 0.000 1.902 190 A HA -0.121 4.200 4.320 0.001 0.000 0.217 190 A C 2.206 179.813 177.584 0.038 0.000 1.181 190 A CA 1.515 53.553 52.037 0.001 0.000 0.623 190 A CB -0.671 18.328 19.000 -0.001 0.000 0.818 190 A HN 0.314 nan 8.150 nan 0.000 0.443 191 V N -0.505 119.437 119.914 0.047 0.000 2.270 191 V HA -0.226 3.895 4.120 0.001 0.000 0.245 191 V C 2.570 178.714 176.094 0.083 0.000 1.043 191 V CA 1.957 64.292 62.300 0.058 0.000 1.014 191 V CB -0.905 30.950 31.823 0.053 0.000 0.645 191 V HN 0.353 nan 8.190 nan 0.000 0.447 192 V N 0.456 120.450 119.914 0.133 0.000 2.282 192 V HA -0.312 3.808 4.120 0.001 0.000 0.249 192 V C 2.332 178.517 176.094 0.151 0.000 1.057 192 V CA 2.426 64.827 62.300 0.169 0.000 1.032 192 V CB -0.770 31.247 31.823 0.323 0.000 0.645 192 V HN 0.577 nan 8.190 nan 0.000 0.447 193 D N -0.278 120.234 120.400 0.186 0.000 2.104 193 D HA -0.144 4.497 4.640 0.001 0.000 0.194 193 D C 2.284 178.633 176.300 0.082 0.000 0.994 193 D CA 1.942 56.026 54.000 0.140 0.000 0.830 193 D CB -0.638 40.238 40.800 0.125 0.000 0.959 193 D HN 0.420 nan 8.370 nan 0.000 0.452 194 T N 0.758 115.353 114.554 0.068 0.000 2.652 194 T HA -0.138 4.213 4.350 0.001 0.000 0.267 194 T C 2.273 176.998 174.700 0.042 0.000 1.039 194 T CA 1.162 63.290 62.100 0.047 0.000 1.153 194 T CB -0.621 68.271 68.868 0.040 0.000 0.863 194 T HN -0.045 nan 8.240 nan 0.000 0.428 195 V N 1.709 121.650 119.914 0.045 0.000 2.250 195 V HA -0.277 3.844 4.120 0.001 0.000 0.250 195 V C 2.515 178.628 176.094 0.032 0.000 1.060 195 V CA 2.076 64.398 62.300 0.036 0.000 1.030 195 V CB -0.687 31.160 31.823 0.039 0.000 0.643 195 V HN 0.607 nan 8.190 nan 0.000 0.445 196 E N -0.255 119.967 120.200 0.037 0.000 2.031 196 E HA -0.264 4.086 4.350 0.001 0.000 0.193 196 E C 2.385 179.001 176.600 0.027 0.000 0.994 196 E CA 1.379 57.796 56.400 0.028 0.000 0.800 196 E CB -0.349 29.368 29.700 0.029 0.000 0.752 196 E HN 0.498 nan 8.360 nan 0.000 0.447 197 R N 1.252 121.772 120.500 0.032 0.000 2.103 197 R HA -0.194 4.147 4.340 0.001 0.000 0.242 197 R C 2.172 178.486 176.300 0.022 0.000 1.142 197 R CA 1.578 57.695 56.100 0.028 0.000 0.960 197 R CB -0.314 30.004 30.300 0.031 0.000 0.858 197 R HN 0.052 nan 8.270 nan 0.000 0.439 198 V N 1.340 121.267 119.914 0.022 0.000 2.229 198 V HA -0.232 3.889 4.120 0.001 0.000 0.243 198 V C 2.271 178.374 176.094 0.016 0.000 1.042 198 V CA 1.837 64.148 62.300 0.018 0.000 1.000 198 V CB -0.383 31.452 31.823 0.019 0.000 0.637 198 V HN 0.357 nan 8.190 nan 0.000 0.446 199 L N 0.119 121.352 121.223 0.016 0.000 2.622 199 L HA 0.000 4.341 4.340 0.001 0.000 0.233 199 L C 2.455 179.333 176.870 0.013 0.000 1.156 199 L CA 0.599 55.447 54.840 0.014 0.000 0.866 199 L CB -0.780 41.288 42.059 0.014 0.000 0.980 199 L HN 0.349 nan 8.230 nan 0.000 0.448 200 A N 0.705 123.534 122.820 0.014 0.000 1.855 200 A HA 0.044 4.364 4.320 0.001 0.000 0.215 200 A C 1.790 179.380 177.584 0.011 0.000 1.191 200 A CA 1.029 53.073 52.037 0.012 0.000 0.613 200 A CB -0.514 18.494 19.000 0.014 0.000 0.829 200 A HN 0.351 nan 8.150 nan 0.000 0.442 201 A N 0.000 122.827 122.820 0.011 0.000 2.254 201 A HA 0.000 4.320 4.320 0.001 0.000 0.244 201 A CA 0.000 52.043 52.037 0.010 0.000 0.836 201 A CB 0.000 19.006 19.000 0.010 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486