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 1jd2_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYKNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.715 174.700 0.025 0.000 1.109 1 T CA 0.000 62.115 62.100 0.025 0.000 1.349 1 T CB 0.000 68.879 68.868 0.019 0.000 0.612 2 S N 2.663 118.377 115.700 0.022 0.000 2.672 2 S HA 0.831 5.301 4.470 -0.000 0.000 0.291 2 S C -0.486 174.120 174.600 0.010 0.000 1.145 2 S CA -0.874 57.338 58.200 0.019 0.000 1.013 2 S CB 0.697 63.916 63.200 0.033 0.000 1.017 2 S HN 0.808 nan 8.310 nan 0.000 0.487 3 I N 0.374 120.945 120.570 0.002 0.000 2.894 3 I HA 0.837 5.007 4.170 -0.000 0.000 0.302 3 I C -1.050 175.066 176.117 -0.002 0.000 1.188 3 I CA -1.360 59.943 61.300 0.005 0.000 1.014 3 I CB 2.292 40.297 38.000 0.009 0.000 1.242 3 I HN 0.777 nan 8.210 nan 0.000 0.430 4 M N 3.007 122.617 119.600 0.018 0.000 2.643 4 M HA 0.912 5.392 4.480 -0.000 0.000 0.276 4 M C -2.077 174.265 176.300 0.069 0.000 1.200 4 M CA -0.605 54.716 55.300 0.035 0.000 0.863 4 M CB 2.306 34.943 32.600 0.061 0.000 1.711 4 M HN 0.861 nan 8.290 nan 0.000 0.492 5 A N 1.547 124.423 122.820 0.093 0.000 2.393 5 A HA 0.877 5.197 4.320 -0.000 0.000 0.306 5 A C -1.340 176.345 177.584 0.169 0.000 1.050 5 A CA -0.742 51.362 52.037 0.113 0.000 0.724 5 A CB 1.953 21.009 19.000 0.094 0.000 1.248 5 A HN 0.876 nan 8.150 nan 0.000 0.424 6 V N 1.263 121.285 119.914 0.180 0.000 2.638 6 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 6 V C 0.272 176.510 176.094 0.239 0.000 1.052 6 V CA -0.379 62.053 62.300 0.221 0.000 0.885 6 V CB 1.780 33.735 31.823 0.220 0.000 0.999 6 V HN 1.103 nan 8.190 nan 0.000 0.424 7 T N 2.119 116.842 114.554 0.281 0.000 2.845 7 T HA 0.825 5.175 4.350 -0.000 0.000 0.288 7 T C -0.652 174.278 174.700 0.382 0.000 0.980 7 T CA -0.352 61.932 62.100 0.308 0.000 1.071 7 T CB 1.042 70.041 68.868 0.218 0.000 0.941 7 T HN 0.836 nan 8.240 nan 0.000 0.487 8 F N 0.336 120.316 119.950 0.051 0.000 2.726 8 F HA 0.624 5.150 4.527 -0.000 0.000 0.324 8 F C 1.271 177.073 175.800 0.003 0.000 1.140 8 F CA -1.678 56.321 58.000 -0.002 0.000 0.964 8 F CB 1.515 40.494 39.000 -0.034 0.000 1.399 8 F HN 0.632 nan 8.300 nan 0.000 0.491 9 K N 0.353 120.641 120.400 -0.187 0.000 2.015 9 K HA -0.222 4.098 4.320 -0.000 0.000 0.216 9 K C 1.063 177.334 176.600 -0.549 0.000 1.052 9 K CA 2.902 59.016 56.287 -0.288 0.000 0.937 9 K CB -0.531 31.898 32.500 -0.118 0.000 0.719 9 K HN 0.776 nan 8.250 nan 0.000 0.446 10 D N -1.079 118.697 120.400 -1.040 0.000 2.264 10 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 10 D C 1.100 176.887 176.300 -0.855 0.000 0.966 10 D CA 1.294 54.792 54.000 -0.837 0.000 0.864 10 D CB 0.622 41.069 40.800 -0.588 0.000 0.933 10 D HN 0.572 nan 8.370 nan 0.000 0.499 11 G N -1.531 106.552 108.800 -1.195 0.000 2.168 11 G HA2 0.215 4.175 3.960 -0.000 0.000 0.066 11 G HA3 0.215 4.175 3.960 -0.000 0.000 0.066 11 G C -1.249 173.675 174.900 0.039 0.000 0.769 11 G CA 0.143 45.017 45.100 -0.377 0.000 1.176 11 G HN 0.181 nan 8.290 nan 0.000 0.423 12 V N 0.633 120.766 119.914 0.365 0.000 3.147 12 V HA 0.714 4.834 4.120 -0.000 0.000 0.299 12 V C -1.587 174.670 176.094 0.271 0.000 1.302 12 V CA -0.740 61.809 62.300 0.414 0.000 1.015 12 V CB 2.064 34.037 31.823 0.250 0.000 1.086 12 V HN 0.694 nan 8.190 nan 0.000 0.437 13 I N 5.124 125.777 120.570 0.138 0.000 2.569 13 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 13 I C -1.472 174.663 176.117 0.030 0.000 1.088 13 I CA -0.680 60.626 61.300 0.010 0.000 1.047 13 I CB 1.923 39.854 38.000 -0.115 0.000 1.237 13 I HN 0.318 nan 8.210 nan 0.000 0.421 14 L N 4.924 126.147 121.223 0.001 0.000 2.325 14 L HA 0.913 5.253 4.340 -0.000 0.000 0.278 14 L C 0.415 177.287 176.870 0.003 0.000 1.023 14 L CA -0.097 54.759 54.840 0.027 0.000 0.811 14 L CB 1.782 43.867 42.059 0.043 0.000 1.249 14 L HN 0.718 nan 8.230 nan 0.000 0.431 15 G N 0.383 109.196 108.800 0.021 0.000 2.690 15 G HA2 0.907 4.867 3.960 -0.000 0.000 0.293 15 G HA3 0.907 4.867 3.960 -0.000 0.000 0.293 15 G C -1.904 173.006 174.900 0.016 0.000 1.399 15 G CA -0.065 45.038 45.100 0.006 0.000 0.890 15 G HN 0.870 nan 8.290 nan 0.000 0.485 16 A N 0.263 123.089 122.820 0.011 0.000 2.564 16 A HA 0.777 5.097 4.320 -0.000 0.000 0.291 16 A C -0.586 177.003 177.584 0.009 0.000 1.102 16 A CA -0.166 51.880 52.037 0.016 0.000 0.660 16 A CB 1.070 20.089 19.000 0.031 0.000 1.283 16 A HN 0.921 nan 8.150 nan 0.000 0.430 17 D N -0.712 119.694 120.400 0.010 0.000 2.446 17 D HA 0.480 5.120 4.640 -0.000 0.000 0.288 17 D C 0.335 176.641 176.300 0.010 0.000 1.195 17 D CA 0.439 54.442 54.000 0.005 0.000 1.095 17 D CB 0.913 41.716 40.800 0.004 0.000 1.153 17 D HN 1.028 nan 8.370 nan 0.000 0.568 18 S N -1.609 114.094 115.700 0.005 0.000 2.701 18 S HA 0.264 4.733 4.470 -0.000 0.000 0.228 18 S C -0.206 174.394 174.600 0.000 0.000 0.948 18 S CA -0.894 57.310 58.200 0.007 0.000 1.129 18 S CB 0.001 63.204 63.200 0.005 0.000 1.352 18 S HN 0.532 nan 8.310 nan 0.000 0.446 19 R N 1.535 122.036 120.500 0.002 0.000 2.480 19 R HA 0.641 4.981 4.340 -0.000 0.000 0.306 19 R C -1.300 175.002 176.300 0.004 0.000 0.958 19 R CA -0.121 55.976 56.100 -0.006 0.000 0.861 19 R CB 1.465 31.758 30.300 -0.011 0.000 1.171 19 R HN 0.434 nan 8.270 nan 0.000 0.445 20 T N 0.836 115.392 114.554 0.003 0.000 2.841 20 T HA 0.453 4.803 4.350 -0.000 0.000 0.285 20 T C -0.230 174.482 174.700 0.020 0.000 0.991 20 T CA -0.838 61.273 62.100 0.018 0.000 0.966 20 T CB 1.724 70.608 68.868 0.028 0.000 0.962 20 T HN 0.604 nan 8.240 nan 0.000 0.438 21 T N -1.259 113.315 114.554 0.034 0.000 2.924 21 T HA 0.766 5.116 4.350 -0.000 0.000 0.291 21 T C -0.202 174.544 174.700 0.077 0.000 1.045 21 T CA -0.975 61.157 62.100 0.053 0.000 1.015 21 T CB 1.715 70.609 68.868 0.042 0.000 1.103 21 T HN 0.756 nan 8.240 nan 0.000 0.496 22 T N -0.872 113.753 114.554 0.117 0.000 3.150 22 T HA 0.672 5.022 4.350 -0.000 0.000 0.383 22 T C 0.933 175.694 174.700 0.102 0.000 1.313 22 T CA -0.060 62.099 62.100 0.099 0.000 1.235 22 T CB 0.129 69.059 68.868 0.103 0.000 1.088 22 T HN 1.782 nan 8.240 nan 0.000 0.556 23 G N 2.605 111.450 108.800 0.075 0.000 2.596 23 G HA2 0.018 3.978 3.960 -0.000 0.000 0.258 23 G HA3 0.018 3.978 3.960 -0.000 0.000 0.258 23 G C 0.708 175.655 174.900 0.078 0.000 1.207 23 G CA -0.112 45.029 45.100 0.068 0.000 0.954 23 G HN 1.615 nan 8.290 nan 0.000 0.551 24 A N -0.671 122.205 122.820 0.094 0.000 2.503 24 A HA 0.661 4.981 4.320 -0.000 0.000 0.263 24 A C 0.281 177.935 177.584 0.116 0.000 1.258 24 A CA 0.910 52.998 52.037 0.085 0.000 0.936 24 A CB 0.003 19.045 19.000 0.069 0.000 1.070 24 A HN 1.556 nan 8.150 nan 0.000 0.522 25 Y N -0.176 120.132 120.300 0.014 0.000 2.334 25 Y HA 0.612 5.162 4.550 -0.000 0.000 0.328 25 Y C -0.312 175.595 175.900 0.012 0.000 1.130 25 Y CA -1.034 57.073 58.100 0.012 0.000 1.163 25 Y CB 0.729 39.195 38.460 0.010 0.000 1.207 25 Y HN 0.100 nan 8.280 nan 0.000 0.471 26 I N 6.795 126.936 120.570 -0.714 0.000 2.291 26 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 26 I C 0.806 176.591 176.117 -0.553 0.000 1.064 26 I CA 0.007 61.020 61.300 -0.479 0.000 1.269 26 I CB 1.092 38.882 38.000 -0.349 0.000 1.418 26 I HN 0.946 nan 8.210 nan 0.000 0.485 27 A N 5.624 128.391 122.820 -0.088 0.000 1.872 27 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 27 A C 0.986 178.588 177.584 0.030 0.000 1.187 27 A CA 1.277 53.382 52.037 0.112 0.000 0.614 27 A CB -0.071 19.017 19.000 0.146 0.000 0.826 27 A HN 0.647 nan 8.150 nan 0.000 0.442 28 N N -1.198 117.498 118.700 -0.007 0.000 2.430 28 N HA 0.254 4.994 4.740 -0.000 0.000 0.290 28 N C 0.276 175.770 175.510 -0.027 0.000 1.063 28 N CA -0.482 52.565 53.050 -0.006 0.000 0.883 28 N CB 1.346 39.844 38.487 0.018 0.000 1.465 28 N HN 0.339 nan 8.380 nan 0.000 0.493 29 R N 1.399 121.877 120.500 -0.037 0.000 2.300 29 R HA 0.148 4.488 4.340 -0.000 0.000 0.199 29 R C 0.522 176.812 176.300 -0.018 0.000 0.920 29 R CA 0.640 56.717 56.100 -0.038 0.000 1.046 29 R CB -0.132 30.136 30.300 -0.054 0.000 0.984 29 R HN 0.242 nan 8.270 nan 0.000 0.493 30 V N -2.219 117.692 119.914 -0.005 0.000 3.176 30 V HA 0.236 4.356 4.120 -0.000 0.000 0.332 30 V C 0.169 176.273 176.094 0.016 0.000 1.414 30 V CA -0.657 61.645 62.300 0.004 0.000 1.133 30 V CB 0.125 31.952 31.823 0.006 0.000 1.088 30 V HN 0.011 nan 8.190 nan 0.000 0.473 31 T N 2.557 117.121 114.554 0.017 0.000 2.934 31 T HA 0.011 4.361 4.350 -0.000 0.000 0.321 31 T C -0.069 174.654 174.700 0.038 0.000 1.080 31 T CA 1.127 63.244 62.100 0.028 0.000 1.132 31 T CB 0.368 69.252 68.868 0.026 0.000 1.039 31 T HN 0.605 nan 8.240 nan 0.000 0.543 32 D N 1.648 122.079 120.400 0.051 0.000 2.454 32 D HA 0.193 4.833 4.640 -0.000 0.000 0.225 32 D C 0.397 176.745 176.300 0.080 0.000 1.081 32 D CA -0.553 53.490 54.000 0.071 0.000 0.864 32 D CB 0.691 41.544 40.800 0.088 0.000 1.040 32 D HN 0.428 nan 8.370 nan 0.000 0.517 33 K N 2.913 123.359 120.400 0.077 0.000 2.410 33 K HA 0.214 4.534 4.320 -0.000 0.000 0.200 33 K C 0.213 176.879 176.600 0.110 0.000 1.023 33 K CA -0.041 56.292 56.287 0.077 0.000 1.149 33 K CB 0.692 33.225 32.500 0.054 0.000 0.859 33 K HN 0.320 nan 8.250 nan 0.000 0.514 34 L N 1.758 123.076 121.223 0.158 0.000 2.283 34 L HA 0.246 4.586 4.340 -0.000 0.000 0.281 34 L C -0.418 176.663 176.870 0.353 0.000 1.033 34 L CA -0.408 54.588 54.840 0.261 0.000 0.848 34 L CB 1.394 43.600 42.059 0.246 0.000 1.226 34 L HN -0.074 nan 8.230 nan 0.000 0.429 35 T N 2.302 117.013 114.554 0.261 0.000 2.859 35 T HA 0.374 4.724 4.350 -0.000 0.000 0.281 35 T C -0.100 174.497 174.700 -0.172 0.000 1.005 35 T CA -0.603 61.540 62.100 0.072 0.000 1.025 35 T CB 2.047 70.948 68.868 0.054 0.000 0.977 35 T HN 0.423 nan 8.240 nan 0.000 0.458 36 R N 2.081 122.166 120.500 -0.691 0.000 2.308 36 R HA 0.427 4.767 4.340 -0.000 0.000 0.305 36 R C 0.624 176.640 176.300 -0.473 0.000 1.053 36 R CA -0.285 55.107 56.100 -1.180 0.000 0.957 36 R CB 0.546 29.961 30.300 -1.475 0.000 1.022 36 R HN 0.582 nan 8.270 nan 0.000 0.461 37 V N 0.032 119.765 119.914 -0.302 0.000 3.556 37 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 37 V C -0.402 175.702 176.094 0.018 0.000 1.422 37 V CA -0.035 62.212 62.300 -0.088 0.000 1.038 37 V CB -0.263 31.555 31.823 -0.007 0.000 0.850 37 V HN 0.833 nan 8.190 nan 0.000 0.437 38 H N -0.775 118.193 119.070 -0.170 0.000 2.935 38 H HA 0.350 4.906 4.556 -0.000 0.000 0.297 38 H C 0.055 175.390 175.328 0.011 0.000 1.423 38 H CA -0.251 55.766 56.048 -0.051 0.000 1.161 38 H CB 1.276 31.047 29.762 0.014 0.000 1.841 38 H HN -0.025 nan 8.280 nan 0.000 0.506 39 D N 0.799 120.945 120.400 -0.424 0.000 2.149 39 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 39 D C 0.180 176.577 176.300 0.162 0.000 1.001 39 D CA 1.702 55.618 54.000 -0.140 0.000 0.849 39 D CB 0.258 40.907 40.800 -0.250 0.000 0.939 39 D HN 0.270 nan 8.370 nan 0.000 0.449 40 K N -0.389 120.109 120.400 0.163 0.000 3.123 40 K HA 0.392 4.712 4.320 -0.000 0.000 0.209 40 K C -0.862 175.985 176.600 0.411 0.000 1.132 40 K CA -0.090 56.399 56.287 0.337 0.000 0.992 40 K CB 1.030 33.693 32.500 0.272 0.000 0.773 40 K HN 0.066 nan 8.250 nan 0.000 0.458 41 I N 0.656 121.527 120.570 0.502 0.000 2.571 41 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 41 I C -1.332 175.072 176.117 0.478 0.000 1.134 41 I CA -0.759 60.807 61.300 0.443 0.000 1.052 41 I CB 1.154 39.332 38.000 0.297 0.000 1.237 41 I HN 0.034 nan 8.210 nan 0.000 0.435 42 W N 5.557 126.959 121.300 0.169 0.000 3.021 42 W HA 0.779 5.439 4.660 -0.000 0.000 0.337 42 W C -0.420 176.194 176.519 0.159 0.000 1.171 42 W CA -0.877 56.562 57.345 0.156 0.000 1.060 42 W CB 1.325 30.856 29.460 0.120 0.000 1.472 42 W HN 0.595 nan 8.180 nan 0.000 0.594 43 C N -0.742 118.781 119.300 0.371 0.000 3.173 43 C HA 0.854 5.314 4.460 -0.000 0.000 0.310 43 C C -0.749 174.337 174.990 0.160 0.000 1.306 43 C CA -1.091 58.048 59.018 0.202 0.000 1.426 43 C CB 0.657 28.472 27.740 0.124 0.000 1.800 43 C HN 0.651 nan 8.230 nan 0.000 0.470 44 C N 2.083 121.425 119.300 0.071 0.000 2.355 44 C HA 0.753 5.213 4.460 -0.000 0.000 0.332 44 C C 0.266 175.259 174.990 0.005 0.000 1.255 44 C CA -0.410 58.643 59.018 0.058 0.000 1.792 44 C CB 0.426 28.192 27.740 0.045 0.000 2.300 44 C HN 0.942 nan 8.230 nan 0.000 0.515 45 R N 2.073 122.586 120.500 0.022 0.000 2.338 45 R HA 0.616 4.956 4.340 -0.000 0.000 0.317 45 R C -0.449 175.854 176.300 0.005 0.000 0.968 45 R CA 0.097 56.199 56.100 0.004 0.000 0.849 45 R CB 1.470 31.787 30.300 0.027 0.000 1.128 45 R HN 0.897 nan 8.270 nan 0.000 0.448 46 S N 0.960 116.655 115.700 -0.008 0.000 2.571 46 S HA 0.876 5.346 4.470 -0.000 0.000 0.284 46 S C 0.066 174.665 174.600 -0.001 0.000 1.128 46 S CA -0.177 58.022 58.200 -0.001 0.000 0.970 46 S CB 2.325 65.521 63.200 -0.006 0.000 1.039 46 S HN 0.964 nan 8.310 nan 0.000 0.485 47 G N 1.459 110.263 108.800 0.007 0.000 2.255 47 G HA2 0.184 4.144 3.960 -0.000 0.000 0.216 47 G HA3 0.184 4.144 3.960 -0.000 0.000 0.216 47 G C -0.321 174.588 174.900 0.015 0.000 1.307 47 G CA -0.341 44.764 45.100 0.009 0.000 1.162 47 G HN 1.704 nan 8.290 nan 0.000 0.494 48 S N 0.773 116.483 115.700 0.016 0.000 2.549 48 S HA 0.523 4.993 4.470 -0.000 0.000 0.283 48 S C 1.748 176.362 174.600 0.023 0.000 1.320 48 S CA 0.804 59.016 58.200 0.019 0.000 1.058 48 S CB 0.918 64.128 63.200 0.018 0.000 0.882 48 S HN 2.096 nan 8.310 nan 0.000 0.498 49 A N 6.017 128.853 122.820 0.026 0.000 1.835 49 A HA 0.096 4.415 4.320 -0.000 0.000 0.215 49 A C 2.485 180.088 177.584 0.031 0.000 1.199 49 A CA 1.933 53.988 52.037 0.030 0.000 0.615 49 A CB -1.725 17.294 19.000 0.032 0.000 0.838 49 A HN 1.388 nan 8.150 nan 0.000 0.444 50 A N 0.007 122.844 122.820 0.028 0.000 1.884 50 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 50 A C 1.768 179.369 177.584 0.029 0.000 1.197 50 A CA 2.496 54.548 52.037 0.026 0.000 0.637 50 A CB -1.102 17.910 19.000 0.021 0.000 0.827 50 A HN 0.509 nan 8.150 nan 0.000 0.450 51 D N -0.780 119.636 120.400 0.027 0.000 2.123 51 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 51 D C 2.395 178.721 176.300 0.043 0.000 0.992 51 D CA 2.222 56.240 54.000 0.030 0.000 0.833 51 D CB -0.414 40.401 40.800 0.024 0.000 0.954 51 D HN 0.683 nan 8.370 nan 0.000 0.455 52 T N -1.490 113.089 114.554 0.042 0.000 2.668 52 T HA -0.156 4.194 4.350 -0.000 0.000 0.262 52 T C 1.922 176.666 174.700 0.073 0.000 1.045 52 T CA 0.911 63.043 62.100 0.054 0.000 1.152 52 T CB -0.631 68.258 68.868 0.036 0.000 0.864 52 T HN 0.149 nan 8.240 nan 0.000 0.419 53 Q N 1.479 121.313 119.800 0.057 0.000 2.062 53 Q HA -0.164 4.176 4.340 -0.000 0.000 0.209 53 Q C 2.855 178.891 176.000 0.060 0.000 0.996 53 Q CA 1.831 57.668 55.803 0.057 0.000 0.859 53 Q CB -0.684 28.079 28.738 0.042 0.000 0.920 53 Q HN 0.703 nan 8.270 nan 0.000 0.415 54 A N 1.007 123.857 122.820 0.049 0.000 1.892 54 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 54 A C 2.079 179.698 177.584 0.058 0.000 1.188 54 A CA 1.592 53.654 52.037 0.041 0.000 0.631 54 A CB -0.832 18.186 19.000 0.029 0.000 0.822 54 A HN 0.356 nan 8.150 nan 0.000 0.447 55 I N -0.420 120.203 120.570 0.088 0.000 2.208 55 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 55 I C 2.988 179.200 176.117 0.158 0.000 1.097 55 I CA 1.067 62.445 61.300 0.130 0.000 1.363 55 I CB -0.456 37.664 38.000 0.200 0.000 1.051 55 I HN 0.396 nan 8.210 nan 0.000 0.413 56 A N 0.872 123.809 122.820 0.196 0.000 1.858 56 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 56 A C 1.939 179.565 177.584 0.071 0.000 1.190 56 A CA 2.173 54.325 52.037 0.192 0.000 0.617 56 A CB -0.728 18.382 19.000 0.182 0.000 0.827 56 A HN 0.335 nan 8.150 nan 0.000 0.443 57 D N 0.229 120.664 120.400 0.059 0.000 2.133 57 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 57 D C 1.704 178.038 176.300 0.056 0.000 1.001 57 D CA 1.469 55.496 54.000 0.044 0.000 0.844 57 D CB -0.497 40.322 40.800 0.032 0.000 0.944 57 D HN 0.532 nan 8.370 nan 0.000 0.447 58 I N 0.350 120.946 120.570 0.042 0.000 2.567 58 I HA -0.194 3.976 4.170 -0.000 0.000 0.257 58 I C 1.991 178.182 176.117 0.123 0.000 1.184 58 I CA 0.474 61.816 61.300 0.069 0.000 1.451 58 I CB 0.039 38.053 38.000 0.024 0.000 1.089 58 I HN -0.067 nan 8.210 nan 0.000 0.441 59 V N -0.259 119.634 119.914 -0.034 0.000 2.725 59 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 59 V C 2.307 178.372 176.094 -0.048 0.000 1.058 59 V CA 1.127 63.329 62.300 -0.163 0.000 1.080 59 V CB -0.502 30.961 31.823 -0.599 0.000 0.713 59 V HN 0.416 nan 8.190 nan 0.000 0.465 60 Q N -0.443 119.355 119.800 -0.003 0.000 2.084 60 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 60 Q C 2.188 178.227 176.000 0.065 0.000 0.978 60 Q CA 2.419 58.230 55.803 0.013 0.000 0.844 60 Q CB -0.288 28.461 28.738 0.018 0.000 0.898 60 Q HN 0.794 nan 8.270 nan 0.000 0.426 61 Y N 0.118 120.415 120.300 -0.005 0.000 2.036 61 Y HA -0.335 4.215 4.550 -0.000 0.000 0.273 61 Y C 2.167 178.060 175.900 -0.012 0.000 1.135 61 Y CA 2.203 60.296 58.100 -0.012 0.000 1.106 61 Y CB -0.735 37.717 38.460 -0.013 0.000 0.976 61 Y HN 0.233 nan 8.280 nan 0.000 0.483 62 H N 0.279 119.416 119.070 0.112 0.000 2.466 62 H HA -0.204 4.352 4.556 -0.000 0.000 0.297 62 H C 2.195 177.450 175.328 -0.122 0.000 1.113 62 H CA 2.013 58.029 56.048 -0.053 0.000 1.273 62 H CB -0.053 29.748 29.762 0.065 0.000 1.371 62 H HN 0.430 nan 8.280 nan 0.000 0.528 63 L N -0.113 121.093 121.223 -0.028 0.000 2.168 63 L HA -0.070 4.270 4.340 -0.000 0.000 0.203 63 L C 2.539 179.353 176.870 -0.094 0.000 1.078 63 L CA 0.636 55.411 54.840 -0.108 0.000 0.780 63 L CB -0.410 41.512 42.059 -0.228 0.000 0.939 63 L HN 0.229 nan 8.230 nan 0.000 0.451 64 E N 0.666 120.807 120.200 -0.099 0.000 2.118 64 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 64 E C 2.184 178.714 176.600 -0.118 0.000 0.992 64 E CA 1.285 57.643 56.400 -0.069 0.000 0.804 64 E CB 0.065 29.728 29.700 -0.062 0.000 0.741 64 E HN 0.223 nan 8.360 nan 0.000 0.458 65 L N -0.009 121.071 121.223 -0.238 0.000 2.156 65 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 65 L C 2.061 178.852 176.870 -0.131 0.000 1.095 65 L CA 1.521 56.198 54.840 -0.272 0.000 0.770 65 L CB -0.640 41.112 42.059 -0.512 0.000 0.914 65 L HN 0.259 nan 8.230 nan 0.000 0.439 66 Y N -0.014 120.208 120.300 -0.129 0.000 2.070 66 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 66 Y C 2.380 178.292 175.900 0.021 0.000 1.148 66 Y CA 2.495 60.626 58.100 0.051 0.000 1.125 66 Y CB -0.689 37.785 38.460 0.023 0.000 0.975 66 Y HN 0.175 nan 8.280 nan 0.000 0.492 67 T N 0.037 114.699 114.554 0.179 0.000 2.505 67 T HA -0.316 4.034 4.350 -0.000 0.000 0.259 67 T C 1.983 176.643 174.700 -0.066 0.000 1.158 67 T CA 2.518 64.677 62.100 0.098 0.000 1.190 67 T CB -0.919 68.019 68.868 0.116 0.000 0.864 67 T HN 0.475 nan 8.240 nan 0.000 0.413 68 S N 1.474 117.114 115.700 -0.100 0.000 2.408 68 S HA -0.294 4.176 4.470 -0.000 0.000 0.241 68 S C 2.166 176.599 174.600 -0.278 0.000 1.080 68 S CA 1.926 60.033 58.200 -0.155 0.000 1.109 68 S CB -0.567 62.536 63.200 -0.162 0.000 0.966 68 S HN 0.596 nan 8.310 nan 0.000 0.449 69 Q N -1.004 118.500 119.800 -0.494 0.000 2.212 69 Q HA 0.098 4.438 4.340 -0.000 0.000 0.199 69 Q C -0.091 175.321 176.000 -0.981 0.000 0.950 69 Q CA 0.767 56.024 55.803 -0.910 0.000 0.863 69 Q CB 0.154 27.944 28.738 -1.580 0.000 0.944 69 Q HN 0.643 nan 8.270 nan 0.000 0.465 73 T N 3.264 117.949 114.554 0.218 0.000 2.867 73 T HA 0.426 4.776 4.350 -0.000 0.000 0.297 73 T C -1.890 172.967 174.700 0.262 0.000 0.989 73 T CA 0.050 62.314 62.100 0.273 0.000 1.159 73 T CB 0.959 69.957 68.868 0.216 0.000 0.928 73 T HN 0.472 nan 8.240 nan 0.000 0.538 74 P HA 0.257 nan 4.420 nan 0.000 0.282 74 P C -0.195 177.059 177.300 -0.076 0.000 1.249 74 P CA -0.633 62.394 63.100 -0.121 0.000 0.806 74 P CB 0.947 32.345 31.700 -0.503 0.000 0.984 75 S N 1.203 116.836 115.700 -0.113 0.000 2.614 75 S HA 0.139 4.609 4.470 -0.000 0.000 0.265 75 S C 1.252 175.811 174.600 -0.068 0.000 1.303 75 S CA -0.026 58.144 58.200 -0.050 0.000 1.000 75 S CB -0.067 63.106 63.200 -0.045 0.000 0.935 75 S HN 0.459 nan 8.310 nan 0.000 0.551 76 T N 0.810 115.370 114.554 0.010 0.000 2.812 76 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 76 T C 1.653 176.280 174.700 -0.122 0.000 1.042 76 T CA 1.424 63.545 62.100 0.035 0.000 1.140 76 T CB -0.628 68.353 68.868 0.189 0.000 0.870 76 T HN 0.847 nan 8.240 nan 0.000 0.445 77 E N 0.463 120.584 120.200 -0.133 0.000 2.169 77 E HA -0.224 4.126 4.350 -0.000 0.000 0.202 77 E C 1.970 178.370 176.600 -0.334 0.000 1.016 77 E CA 1.594 57.782 56.400 -0.353 0.000 0.817 77 E CB -0.075 29.559 29.700 -0.111 0.000 0.736 77 E HN 0.382 nan 8.360 nan 0.000 0.462 78 T N 0.026 114.436 114.554 -0.241 0.000 2.732 78 T HA -0.071 4.279 4.350 -0.000 0.000 0.261 78 T C 1.832 176.377 174.700 -0.259 0.000 1.040 78 T CA 1.261 63.203 62.100 -0.264 0.000 1.145 78 T CB -0.370 68.284 68.868 -0.357 0.000 0.866 78 T HN 0.377 nan 8.240 nan 0.000 0.427 79 A N 1.541 124.226 122.820 -0.225 0.000 1.958 79 A HA -0.055 4.265 4.320 -0.000 0.000 0.221 79 A C 2.568 180.102 177.584 -0.083 0.000 1.178 79 A CA 2.201 54.141 52.037 -0.163 0.000 0.642 79 A CB -1.120 17.859 19.000 -0.036 0.000 0.816 79 A HN 0.534 nan 8.150 nan 0.000 0.453 80 A N -1.323 121.425 122.820 -0.120 0.000 1.855 80 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 80 A C 2.454 179.992 177.584 -0.078 0.000 1.191 80 A CA 2.006 53.995 52.037 -0.080 0.000 0.613 80 A CB -1.133 17.586 19.000 -0.469 0.000 0.829 80 A HN 0.493 nan 8.150 nan 0.000 0.442 81 S N -0.676 114.915 115.700 -0.182 0.000 2.380 81 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 81 S C 1.928 176.458 174.600 -0.117 0.000 1.043 81 S CA 1.670 59.784 58.200 -0.144 0.000 1.038 81 S CB -0.521 62.585 63.200 -0.157 0.000 0.872 81 S HN 0.318 nan 8.310 nan 0.000 0.456 82 V N 0.966 120.777 119.914 -0.171 0.000 2.255 82 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 82 V C 2.029 178.021 176.094 -0.170 0.000 1.051 82 V CA 2.026 64.185 62.300 -0.235 0.000 1.018 82 V CB -0.851 30.759 31.823 -0.355 0.000 0.641 82 V HN 0.452 nan 8.190 nan 0.000 0.445 83 F N 0.703 120.597 119.950 -0.093 0.000 2.065 83 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 83 F C 2.476 178.254 175.800 -0.037 0.000 1.112 83 F CA 2.230 60.197 58.000 -0.054 0.000 1.212 83 F CB -0.778 38.202 39.000 -0.033 0.000 0.975 83 F HN 0.078 nan 8.300 nan 0.000 0.476 84 K N 0.307 120.809 120.400 0.169 0.000 2.034 84 K HA -0.306 4.014 4.320 -0.000 0.000 0.214 84 K C 2.112 178.771 176.600 0.098 0.000 1.051 84 K CA 2.100 58.442 56.287 0.092 0.000 0.931 84 K CB -0.338 32.161 32.500 -0.001 0.000 0.715 84 K HN 0.089 nan 8.250 nan 0.000 0.446 85 E N 0.765 120.986 120.200 0.035 0.000 2.065 85 E HA -0.194 4.156 4.350 -0.000 0.000 0.201 85 E C 2.022 178.661 176.600 0.064 0.000 1.016 85 E CA 1.793 58.214 56.400 0.035 0.000 0.818 85 E CB -0.274 29.401 29.700 -0.043 0.000 0.749 85 E HN 0.373 nan 8.360 nan 0.000 0.453 86 L N -0.675 120.565 121.223 0.028 0.000 2.017 86 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 86 L C 2.644 179.558 176.870 0.072 0.000 1.073 86 L CA 1.342 56.202 54.840 0.033 0.000 0.745 86 L CB -0.444 41.629 42.059 0.022 0.000 0.894 86 L HN 0.321 nan 8.230 nan 0.000 0.432 87 C N -1.535 117.832 119.300 0.113 0.000 2.446 87 C HA -0.205 4.255 4.460 -0.000 0.000 0.277 87 C C 2.736 177.780 174.990 0.091 0.000 1.275 87 C CA 0.435 59.512 59.018 0.098 0.000 1.727 87 C CB -0.765 27.041 27.740 0.110 0.000 2.010 87 C HN 0.524 nan 8.230 nan 0.000 0.486 88 Y N 1.906 122.214 120.300 0.014 0.000 2.184 88 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 88 Y C 2.450 178.351 175.900 0.002 0.000 1.129 88 Y CA 2.113 60.216 58.100 0.005 0.000 1.144 88 Y CB -0.293 38.165 38.460 -0.003 0.000 0.995 88 Y HN 0.205 nan 8.280 nan 0.000 0.513 89 E N 0.435 120.694 120.200 0.099 0.000 2.150 89 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 89 E C 0.501 177.063 176.600 -0.065 0.000 0.985 89 E CA 1.169 57.576 56.400 0.012 0.000 0.814 89 E CB -0.176 29.575 29.700 0.085 0.000 0.752 89 E HN 0.417 nan 8.360 nan 0.000 0.466 90 N N 0.392 119.066 118.700 -0.044 0.000 2.458 90 N HA 0.022 4.762 4.740 -0.000 0.000 0.274 90 N C 0.462 175.938 175.510 -0.057 0.000 1.242 90 N CA 0.022 53.046 53.050 -0.043 0.000 0.904 90 N CB 0.594 39.074 38.487 -0.013 0.000 1.206 90 N HN 0.262 nan 8.380 nan 0.000 0.510 91 K N -0.460 119.875 120.400 -0.107 0.000 2.074 91 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 91 K C 0.157 176.719 176.600 -0.063 0.000 1.048 91 K CA 0.876 57.106 56.287 -0.095 0.000 0.926 91 K CB -0.117 32.290 32.500 -0.155 0.000 0.713 91 K HN -0.033 nan 8.250 nan 0.000 0.444 95 L N 0.989 122.207 121.223 -0.008 0.000 2.370 95 L HA 0.619 4.959 4.340 -0.000 0.000 0.266 95 L C -0.423 176.449 176.870 0.002 0.000 1.002 95 L CA -0.373 54.468 54.840 0.002 0.000 0.818 95 L CB 2.321 44.386 42.059 0.010 0.000 1.325 95 L HN -0.143 nan 8.230 nan 0.000 0.418 96 T N 1.533 116.091 114.554 0.007 0.000 3.133 96 T HA 0.692 5.042 4.350 -0.000 0.000 0.368 96 T C -0.648 174.057 174.700 0.008 0.000 1.190 96 T CA -0.522 61.582 62.100 0.006 0.000 1.282 96 T CB 1.125 69.996 68.868 0.005 0.000 1.042 96 T HN 0.651 nan 8.240 nan 0.000 0.536 97 A N 1.485 124.310 122.820 0.007 0.000 2.488 97 A HA 0.880 5.200 4.320 -0.000 0.000 0.295 97 A C -0.134 177.445 177.584 -0.009 0.000 1.045 97 A CA -0.863 51.175 52.037 0.001 0.000 0.703 97 A CB 1.524 20.529 19.000 0.009 0.000 1.271 97 A HN 0.803 nan 8.150 nan 0.000 0.400 98 G N 1.235 110.023 108.800 -0.021 0.000 2.478 98 G HA2 0.612 4.572 3.960 -0.000 0.000 0.317 98 G HA3 0.612 4.572 3.960 -0.000 0.000 0.317 98 G C -0.864 173.998 174.900 -0.064 0.000 1.259 98 G CA -0.362 44.721 45.100 -0.027 0.000 0.933 98 G HN 0.662 nan 8.290 nan 0.000 0.478 99 I N 1.887 122.390 120.570 -0.110 0.000 2.608 99 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 99 I C -0.611 175.406 176.117 -0.166 0.000 1.049 99 I CA -0.938 60.241 61.300 -0.201 0.000 1.063 99 I CB 2.631 40.367 38.000 -0.441 0.000 1.248 99 I HN 0.213 nan 8.210 nan 0.000 0.424 100 I N 5.736 126.229 120.570 -0.128 0.000 2.406 100 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 100 I C -0.708 175.399 176.117 -0.016 0.000 0.999 100 I CA -0.821 60.453 61.300 -0.043 0.000 1.124 100 I CB 1.961 39.958 38.000 -0.005 0.000 1.289 100 I HN 0.125 nan 8.210 nan 0.000 0.441 101 V N 5.136 125.086 119.914 0.059 0.000 2.483 101 V HA 0.839 4.959 4.120 -0.000 0.000 0.295 101 V C 0.098 176.327 176.094 0.224 0.000 1.035 101 V CA -0.488 61.907 62.300 0.159 0.000 0.896 101 V CB 1.485 33.444 31.823 0.226 0.000 0.986 101 V HN 0.836 nan 8.190 nan 0.000 0.447 102 A N 2.933 125.902 122.820 0.248 0.000 2.449 102 A HA 1.022 5.342 4.320 -0.000 0.000 0.302 102 A C -0.133 177.621 177.584 0.283 0.000 1.048 102 A CA 0.010 52.192 52.037 0.241 0.000 0.708 102 A CB 2.099 21.215 19.000 0.194 0.000 1.274 102 A HN 1.338 nan 8.150 nan 0.000 0.410 103 G N -0.779 108.183 108.800 0.270 0.000 2.645 103 G HA2 0.590 4.550 3.960 -0.000 0.000 0.292 103 G HA3 0.590 4.550 3.960 -0.000 0.000 0.292 103 G C -2.069 173.010 174.900 0.298 0.000 1.415 103 G CA -0.427 44.847 45.100 0.290 0.000 0.785 103 G HN 1.321 nan 8.290 nan 0.000 0.483 104 Y N 0.521 120.906 120.300 0.142 0.000 2.492 104 Y HA 0.461 5.011 4.550 -0.000 0.000 0.346 104 Y C 1.320 177.273 175.900 0.088 0.000 0.997 104 Y CA -0.611 57.545 58.100 0.094 0.000 1.025 104 Y CB 2.153 40.652 38.460 0.065 0.000 1.263 104 Y HN 0.683 nan 8.280 nan 0.000 0.454 105 K N 2.059 122.377 120.400 -0.138 0.000 3.473 105 K HA -0.390 3.930 4.320 -0.000 0.000 0.195 105 K C 0.016 176.570 176.600 -0.078 0.000 0.861 105 K CA 2.605 58.845 56.287 -0.078 0.000 0.700 105 K CB -0.562 31.911 32.500 -0.045 0.000 1.867 105 K HN 0.932 nan 8.250 nan 0.000 0.573 106 N N 0.681 119.318 118.700 -0.105 0.000 2.236 106 N HA 0.008 4.748 4.740 -0.000 0.000 0.196 106 N C 0.818 176.285 175.510 -0.072 0.000 1.114 106 N CA 0.685 53.696 53.050 -0.066 0.000 0.859 106 N CB 0.675 39.146 38.487 -0.026 0.000 0.982 106 N HN 0.341 nan 8.380 nan 0.000 0.493 107 K N -0.303 120.005 120.400 -0.154 0.000 1.957 107 K HA -0.203 4.117 4.320 -0.000 0.000 0.155 107 K C 0.231 176.864 176.600 0.056 0.000 1.342 107 K CA 1.594 57.856 56.287 -0.041 0.000 0.382 107 K CB -1.519 31.004 32.500 0.039 0.000 0.664 107 K HN 0.254 nan 8.250 nan 0.000 0.799 108 G N 1.048 109.934 108.800 0.144 0.000 2.388 108 G HA2 0.574 4.534 3.960 -0.000 0.000 0.330 108 G HA3 0.574 4.534 3.960 -0.000 0.000 0.330 108 G C -1.356 173.610 174.900 0.111 0.000 1.142 108 G CA -0.290 44.918 45.100 0.180 0.000 0.908 108 G HN 0.436 nan 8.290 nan 0.000 0.473 109 E N 0.115 120.387 120.200 0.121 0.000 2.331 109 E HA 0.464 4.814 4.350 -0.000 0.000 0.275 109 E C -1.443 175.188 176.600 0.052 0.000 0.895 109 E CA -0.673 55.754 56.400 0.046 0.000 0.753 109 E CB 3.193 32.932 29.700 0.066 0.000 1.216 109 E HN 0.263 nan 8.360 nan 0.000 0.434 110 V N 3.184 123.045 119.914 -0.089 0.000 2.588 110 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 110 V C -1.449 174.511 176.094 -0.224 0.000 1.042 110 V CA -0.645 61.632 62.300 -0.039 0.000 0.877 110 V CB 1.076 32.910 31.823 0.018 0.000 0.996 110 V HN 0.577 nan 8.190 nan 0.000 0.425 111 Y N 1.779 122.111 120.300 0.054 0.000 2.462 111 Y HA 0.664 5.214 4.550 -0.000 0.000 0.346 111 Y C 0.325 176.240 175.900 0.026 0.000 0.976 111 Y CA -0.589 57.537 58.100 0.044 0.000 1.044 111 Y CB 2.481 40.969 38.460 0.048 0.000 1.230 111 Y HN 0.512 nan 8.280 nan 0.000 0.455 112 T N 3.996 118.663 114.554 0.188 0.000 2.881 112 T HA 0.679 5.029 4.350 -0.000 0.000 0.290 112 T C -1.387 173.399 174.700 0.143 0.000 1.000 112 T CA -0.463 61.701 62.100 0.106 0.000 0.978 112 T CB 0.291 69.188 68.868 0.047 0.000 0.997 112 T HN 0.422 nan 8.240 nan 0.000 0.443 113 I N 8.494 129.103 120.570 0.065 0.000 2.390 113 I HA 0.390 4.559 4.170 -0.000 0.000 0.283 113 I C -2.142 174.006 176.117 0.052 0.000 1.016 113 I CA -2.056 59.285 61.300 0.068 0.000 1.151 113 I CB 1.948 39.959 38.000 0.018 0.000 1.293 113 I HN 0.403 nan 8.210 nan 0.000 0.458 114 P HA 0.210 nan 4.420 nan 0.000 0.279 114 P C 1.056 178.391 177.300 0.059 0.000 1.252 114 P CA -0.579 62.560 63.100 0.065 0.000 0.811 114 P CB 1.579 33.327 31.700 0.081 0.000 1.035 115 L N 2.120 123.364 121.223 0.035 0.000 2.149 115 L HA -0.281 4.059 4.340 -0.000 0.000 0.223 115 L C 2.664 179.558 176.870 0.039 0.000 1.089 115 L CA 3.009 57.865 54.840 0.028 0.000 0.800 115 L CB -1.697 40.371 42.059 0.015 0.000 0.897 115 L HN 0.668 nan 8.230 nan 0.000 0.443 116 G N -2.469 106.367 108.800 0.060 0.000 2.422 116 G HA2 0.117 4.077 3.960 -0.000 0.000 0.218 116 G HA3 0.117 4.077 3.960 -0.000 0.000 0.218 116 G C 1.200 176.167 174.900 0.111 0.000 1.146 116 G CA 0.823 45.967 45.100 0.073 0.000 0.769 116 G HN 0.851 nan 8.290 nan 0.000 0.547 117 G N -0.958 107.923 108.800 0.135 0.000 2.141 117 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.164 117 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.164 117 G C 0.327 175.331 174.900 0.173 0.000 1.009 117 G CA 0.570 45.786 45.100 0.193 0.000 0.677 117 G HN 1.396 nan 8.290 nan 0.000 0.508 118 S N -0.914 114.852 115.700 0.110 0.000 2.646 118 S HA 0.827 5.297 4.470 -0.000 0.000 0.276 118 S C -0.023 174.504 174.600 -0.122 0.000 1.222 118 S CA -0.527 57.657 58.200 -0.027 0.000 1.014 118 S CB 2.868 66.091 63.200 0.040 0.000 0.991 118 S HN 1.031 nan 8.310 nan 0.000 0.533 119 V N 2.939 122.665 119.914 -0.314 0.000 2.540 119 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 119 V C -0.694 175.157 176.094 -0.406 0.000 1.035 119 V CA -0.611 61.573 62.300 -0.194 0.000 0.873 119 V CB 1.373 33.151 31.823 -0.076 0.000 0.992 119 V HN 0.943 nan 8.190 nan 0.000 0.428 120 H N 3.247 122.389 119.070 0.120 0.000 2.667 120 H HA 0.461 5.017 4.556 -0.000 0.000 0.353 120 H C -0.734 174.624 175.328 0.050 0.000 1.072 120 H CA -0.753 55.340 56.048 0.074 0.000 1.214 120 H CB 2.742 32.512 29.762 0.013 0.000 1.600 120 H HN 0.560 nan 8.280 nan 0.000 0.527 121 K N 3.675 124.106 120.400 0.051 0.000 2.159 121 K HA 0.662 4.982 4.320 -0.000 0.000 0.266 121 K C -1.282 175.232 176.600 -0.143 0.000 0.975 121 K CA -0.439 55.681 56.287 -0.278 0.000 0.865 121 K CB 0.908 33.145 32.500 -0.440 0.000 1.087 121 K HN 0.503 nan 8.250 nan 0.000 0.446 122 L N 3.500 124.620 121.223 -0.171 0.000 2.775 122 L HA 0.299 4.639 4.340 -0.000 0.000 0.263 122 L C -2.196 174.638 176.870 -0.059 0.000 1.017 122 L CA -1.792 52.990 54.840 -0.097 0.000 0.891 122 L CB 1.911 43.892 42.059 -0.130 0.000 1.482 122 L HN 0.448 nan 8.230 nan 0.000 0.410 123 P HA -0.118 nan 4.420 nan 0.000 0.216 123 P C -1.097 176.271 177.300 0.114 0.000 1.150 123 P CA 1.549 64.730 63.100 0.136 0.000 0.837 123 P CB 0.053 31.910 31.700 0.262 0.000 0.786 124 Y N -4.431 115.701 120.300 -0.280 0.000 2.689 124 Y HA 0.742 5.292 4.550 -0.000 0.000 0.333 124 Y C -1.869 173.910 175.900 -0.201 0.000 1.208 124 Y CA -1.798 56.146 58.100 -0.259 0.000 1.055 124 Y CB 0.648 38.836 38.460 -0.454 0.000 1.304 124 Y HN -0.158 nan 8.280 nan 0.000 0.455 125 A N 2.056 124.710 122.820 -0.276 0.000 2.604 125 A HA 0.821 5.141 4.320 -0.000 0.000 0.295 125 A C -1.589 175.871 177.584 -0.208 0.000 1.067 125 A CA -0.521 51.297 52.037 -0.365 0.000 0.683 125 A CB 1.435 20.314 19.000 -0.201 0.000 1.281 125 A HN 1.314 nan 8.150 nan 0.000 0.407 126 I N -2.125 118.287 120.570 -0.264 0.000 2.969 126 I HA 1.003 5.173 4.170 -0.000 0.000 0.307 126 I C -0.266 175.765 176.117 -0.143 0.000 1.149 126 I CA -1.021 60.175 61.300 -0.173 0.000 1.008 126 I CB 2.109 39.971 38.000 -0.230 0.000 1.232 126 I HN 1.399 nan 8.210 nan 0.000 0.435 127 A N 2.195 124.971 122.820 -0.074 0.000 2.511 127 A HA 0.944 5.264 4.320 -0.000 0.000 0.293 127 A C -0.331 177.242 177.584 -0.018 0.000 1.098 127 A CA -0.299 51.716 52.037 -0.037 0.000 0.643 127 A CB 0.768 19.748 19.000 -0.034 0.000 1.302 127 A HN 2.468 nan 8.150 nan 0.000 0.446 128 G N -0.947 107.847 108.800 -0.009 0.000 2.650 128 G HA2 0.339 4.299 3.960 -0.000 0.000 0.686 128 G HA3 0.339 4.299 3.960 -0.000 0.000 0.686 128 G C 0.686 175.577 174.900 -0.014 0.000 1.205 128 G CA 0.395 45.492 45.100 -0.005 0.000 0.781 128 G HN 2.239 nan 8.290 nan 0.000 0.648 129 S N 0.151 115.843 115.700 -0.014 0.000 2.380 129 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 129 S C 2.623 177.170 174.600 -0.087 0.000 1.043 129 S CA 2.303 60.479 58.200 -0.040 0.000 1.038 129 S CB -0.626 62.573 63.200 -0.002 0.000 0.872 129 S HN 2.267 nan 8.310 nan 0.000 0.456 130 G N 1.496 110.292 108.800 -0.006 0.000 2.586 130 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.215 130 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.215 130 G C 1.527 176.412 174.900 -0.026 0.000 1.128 130 G CA 0.933 46.061 45.100 0.047 0.000 0.774 130 G HN 0.784 nan 8.290 nan 0.000 0.543 131 S N 0.533 116.204 115.700 -0.049 0.000 2.489 131 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 131 S C 2.303 176.954 174.600 0.086 0.000 0.995 131 S CA 1.541 59.747 58.200 0.011 0.000 0.934 131 S CB -0.631 62.576 63.200 0.013 0.000 0.771 131 S HN 0.371 nan 8.310 nan 0.000 0.522 132 T N 0.804 115.235 114.554 -0.205 0.000 2.759 132 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 132 T C 1.106 175.677 174.700 -0.215 0.000 1.042 132 T CA 1.113 63.023 62.100 -0.317 0.000 1.140 132 T CB -0.885 67.596 68.868 -0.645 0.000 0.864 132 T HN 0.451 nan 8.240 nan 0.000 0.455 133 F N 1.763 121.786 119.950 0.122 0.000 2.771 133 F HA 0.332 4.859 4.527 -0.000 0.000 0.299 133 F C 1.795 177.669 175.800 0.123 0.000 1.177 133 F CA -0.902 57.146 58.000 0.081 0.000 1.450 133 F CB -0.790 38.259 39.000 0.083 0.000 1.114 133 F HN 0.369 nan 8.300 nan 0.000 0.587 134 I N -5.432 115.310 120.570 0.286 0.000 4.160 134 I HA 0.156 4.326 4.170 -0.000 0.000 0.325 134 I C 0.936 177.193 176.117 0.233 0.000 1.455 134 I CA -0.146 61.289 61.300 0.226 0.000 1.142 134 I CB -0.749 37.316 38.000 0.108 0.000 1.262 134 I HN -0.097 nan 8.210 nan 0.000 0.483 135 Y N 2.550 122.902 120.300 0.086 0.000 2.315 135 Y HA -0.068 4.482 4.550 -0.000 0.000 0.288 135 Y C 2.597 178.575 175.900 0.130 0.000 1.154 135 Y CA 1.704 59.856 58.100 0.086 0.000 1.229 135 Y CB -0.087 38.389 38.460 0.026 0.000 0.980 135 Y HN 0.384 nan 8.280 nan 0.000 0.540 136 G N -0.885 108.087 108.800 0.286 0.000 2.547 136 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.214 136 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.214 136 G C 1.339 176.382 174.900 0.238 0.000 1.254 136 G CA 0.831 46.063 45.100 0.221 0.000 0.817 136 G HN 0.409 nan 8.290 nan 0.000 0.551 137 Y N 1.079 121.447 120.300 0.113 0.000 2.002 137 Y HA -0.371 4.179 4.550 -0.000 0.000 0.268 137 Y C 3.150 179.121 175.900 0.118 0.000 1.177 137 Y CA 2.218 60.374 58.100 0.092 0.000 1.111 137 Y CB -0.734 37.760 38.460 0.057 0.000 0.952 137 Y HN 0.308 nan 8.280 nan 0.000 0.491 138 C N 0.041 119.580 119.300 0.397 0.000 2.367 138 C HA -0.297 4.163 4.460 -0.000 0.000 0.276 138 C C 2.492 177.686 174.990 0.341 0.000 1.195 138 C CA 1.642 60.877 59.018 0.361 0.000 1.756 138 C CB -1.541 26.417 27.740 0.364 0.000 2.046 138 C HN 0.765 nan 8.230 nan 0.000 0.453 139 D N -0.047 120.536 120.400 0.305 0.000 2.265 139 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 139 D C 2.205 178.618 176.300 0.188 0.000 0.977 139 D CA 1.088 55.250 54.000 0.269 0.000 0.871 139 D CB 0.017 40.949 40.800 0.220 0.000 0.925 139 D HN 0.299 nan 8.370 nan 0.000 0.485 140 K N -0.120 120.358 120.400 0.131 0.000 2.137 140 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 140 K C 1.518 178.116 176.600 -0.004 0.000 1.052 140 K CA 0.731 57.041 56.287 0.039 0.000 0.961 140 K CB -0.183 32.302 32.500 -0.024 0.000 0.741 140 K HN 0.207 nan 8.250 nan 0.000 0.452 141 N N -0.553 118.148 118.700 0.002 0.000 2.392 141 N HA 0.002 4.742 4.740 -0.000 0.000 0.177 141 N C -0.066 175.519 175.510 0.125 0.000 1.066 141 N CA -0.190 52.877 53.050 0.028 0.000 0.895 141 N CB 0.159 38.619 38.487 -0.045 0.000 0.988 141 N HN -0.023 nan 8.380 nan 0.000 0.457 142 F N 2.400 122.344 119.950 -0.010 0.000 2.506 142 F HA 0.237 4.764 4.527 -0.000 0.000 0.371 142 F C 0.061 175.696 175.800 -0.275 0.000 1.078 142 F CA -0.427 57.345 58.000 -0.380 0.000 1.195 142 F CB 0.324 38.949 39.000 -0.626 0.000 1.099 142 F HN -0.216 nan 8.300 nan 0.000 0.548 143 R N 4.718 124.600 120.500 -1.029 0.000 2.670 143 R HA 0.283 4.623 4.340 -0.000 0.000 0.289 143 R C -0.700 174.939 176.300 -1.102 0.000 0.965 143 R CA -1.003 54.628 56.100 -0.781 0.000 0.899 143 R CB 1.766 31.809 30.300 -0.428 0.000 1.173 143 R HN 0.662 nan 8.270 nan 0.000 0.456 144 E N 1.241 121.026 120.200 -0.692 0.000 2.373 144 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 144 E C -0.527 175.907 176.600 -0.277 0.000 1.073 144 E CA 0.028 56.154 56.400 -0.457 0.000 0.894 144 E CB 0.427 30.027 29.700 -0.167 0.000 1.008 144 E HN 0.564 nan 8.360 nan 0.000 0.420 145 N N 1.561 120.165 118.700 -0.160 0.000 2.756 145 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 145 N C -0.721 174.751 175.510 -0.063 0.000 1.062 145 N CA 0.026 53.030 53.050 -0.076 0.000 0.696 145 N CB -1.041 37.406 38.487 -0.066 0.000 0.946 145 N HN 0.370 nan 8.380 nan 0.000 0.548 146 M N 0.130 119.691 119.600 -0.064 0.000 2.159 146 M HA 0.266 4.746 4.480 -0.000 0.000 0.293 146 M C 1.158 177.528 176.300 0.116 0.000 1.186 146 M CA -0.306 54.963 55.300 -0.051 0.000 1.073 146 M CB 0.652 33.153 32.600 -0.164 0.000 1.419 146 M HN 0.286 nan 8.290 nan 0.000 0.490 147 S N -0.348 115.391 115.700 0.064 0.000 2.646 147 S HA 0.274 4.744 4.470 -0.000 0.000 0.276 147 S C 0.687 175.311 174.600 0.041 0.000 1.222 147 S CA -0.867 57.413 58.200 0.134 0.000 1.014 147 S CB 1.542 64.770 63.200 0.046 0.000 0.991 147 S HN 0.814 nan 8.310 nan 0.000 0.533 148 K N 1.476 121.942 120.400 0.109 0.000 2.000 148 K HA -0.286 4.034 4.320 -0.000 0.000 0.218 148 K C 1.903 178.387 176.600 -0.193 0.000 1.053 148 K CA 2.356 58.527 56.287 -0.192 0.000 0.946 148 K CB -0.764 31.760 32.500 0.040 0.000 0.723 148 K HN 0.894 nan 8.250 nan 0.000 0.446 149 E N 0.524 120.675 120.200 -0.082 0.000 2.114 149 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 149 E C 1.977 178.527 176.600 -0.085 0.000 1.008 149 E CA 1.809 58.165 56.400 -0.074 0.000 0.810 149 E CB -0.332 29.345 29.700 -0.037 0.000 0.739 149 E HN 0.520 nan 8.360 nan 0.000 0.456 150 E N 0.357 120.510 120.200 -0.079 0.000 2.077 150 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 150 E C 2.179 178.732 176.600 -0.079 0.000 0.989 150 E CA 1.643 58.003 56.400 -0.067 0.000 0.800 150 E CB -0.079 29.579 29.700 -0.069 0.000 0.746 150 E HN 0.293 nan 8.360 nan 0.000 0.452 151 T N 0.747 115.199 114.554 -0.170 0.000 2.777 151 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 151 T C 2.103 176.750 174.700 -0.089 0.000 1.040 151 T CA 0.879 62.870 62.100 -0.182 0.000 1.141 151 T CB -0.149 68.456 68.868 -0.438 0.000 0.868 151 T HN -0.029 nan 8.240 nan 0.000 0.444 152 V N 2.242 122.061 119.914 -0.160 0.000 2.392 152 V HA -0.200 3.919 4.120 -0.000 0.000 0.249 152 V C 2.328 178.361 176.094 -0.102 0.000 1.059 152 V CA 1.697 63.923 62.300 -0.123 0.000 1.051 152 V CB -0.600 31.143 31.823 -0.133 0.000 0.658 152 V HN 0.442 nan 8.190 nan 0.000 0.455 153 D N -0.313 120.024 120.400 -0.104 0.000 2.078 153 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 153 D C 1.918 178.123 176.300 -0.159 0.000 0.990 153 D CA 1.574 55.450 54.000 -0.207 0.000 0.827 153 D CB -0.501 40.220 40.800 -0.132 0.000 0.975 153 D HN 0.436 nan 8.370 nan 0.000 0.451 154 F N 1.615 121.507 119.950 -0.097 0.000 2.085 154 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 154 F C 2.224 178.049 175.800 0.041 0.000 1.096 154 F CA 1.476 59.508 58.000 0.054 0.000 1.227 154 F CB -0.293 38.736 39.000 0.048 0.000 0.983 154 F HN -0.088 nan 8.300 nan 0.000 0.482 155 I N 0.056 120.709 120.570 0.139 0.000 2.202 155 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 155 I C 2.517 178.565 176.117 -0.115 0.000 1.091 155 I CA 1.658 62.946 61.300 -0.021 0.000 1.368 155 I CB -0.618 37.415 38.000 0.055 0.000 1.058 155 I HN 0.133 nan 8.210 nan 0.000 0.410 156 K N 0.333 120.653 120.400 -0.134 0.000 2.074 156 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 156 K C 2.000 178.524 176.600 -0.126 0.000 1.048 156 K CA 1.766 57.959 56.287 -0.157 0.000 0.926 156 K CB -0.116 32.254 32.500 -0.218 0.000 0.713 156 K HN 0.466 nan 8.250 nan 0.000 0.444 157 H N -1.147 117.851 119.070 -0.120 0.000 2.268 157 H HA -0.005 4.551 4.556 -0.000 0.000 0.304 157 H C 2.364 177.454 175.328 -0.396 0.000 1.064 157 H CA 1.082 57.003 56.048 -0.212 0.000 1.316 157 H CB 0.020 29.711 29.762 -0.118 0.000 1.386 157 H HN 0.118 nan 8.280 nan 0.000 0.496 158 S N 1.042 116.510 115.700 -0.386 0.000 2.393 158 S HA -0.222 4.248 4.470 -0.000 0.000 0.235 158 S C 2.211 176.665 174.600 -0.243 0.000 1.061 158 S CA 1.575 59.495 58.200 -0.467 0.000 1.129 158 S CB -0.482 62.434 63.200 -0.473 0.000 1.011 158 S HN 0.256 nan 8.310 nan 0.000 0.436 159 L N 1.603 122.729 121.223 -0.161 0.000 2.093 159 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 159 L C 2.712 179.542 176.870 -0.068 0.000 1.085 159 L CA 1.434 56.225 54.840 -0.082 0.000 0.755 159 L CB -1.185 40.839 42.059 -0.059 0.000 0.904 159 L HN 0.422 nan 8.230 nan 0.000 0.435 160 S N -0.754 114.895 115.700 -0.084 0.000 2.383 160 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 160 S C 1.933 176.468 174.600 -0.108 0.000 1.030 160 S CA 0.907 59.059 58.200 -0.081 0.000 1.002 160 S CB -0.333 62.834 63.200 -0.055 0.000 0.829 160 S HN 0.413 nan 8.310 nan 0.000 0.467 161 Q N 1.617 121.348 119.800 -0.114 0.000 1.990 161 Q HA 0.063 4.403 4.340 -0.000 0.000 0.200 161 Q C 2.757 178.792 176.000 0.059 0.000 0.980 161 Q CA 1.711 57.478 55.803 -0.061 0.000 0.832 161 Q CB -1.096 27.616 28.738 -0.043 0.000 0.897 161 Q HN 0.662 nan 8.270 nan 0.000 0.427 162 A N 1.219 124.106 122.820 0.110 0.000 1.927 162 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 162 A C 2.128 179.810 177.584 0.164 0.000 1.185 162 A CA 1.571 53.745 52.037 0.228 0.000 0.639 162 A CB -0.841 18.246 19.000 0.144 0.000 0.820 162 A HN 0.383 nan 8.150 nan 0.000 0.451 163 I N -0.882 119.709 120.570 0.034 0.000 2.394 163 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 163 I C 2.486 178.551 176.117 -0.086 0.000 1.136 163 I CA 1.718 63.012 61.300 -0.010 0.000 1.425 163 I CB -0.417 37.556 38.000 -0.044 0.000 1.079 163 I HN 0.448 nan 8.210 nan 0.000 0.425 164 K N 1.048 121.321 120.400 -0.212 0.000 2.009 164 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 164 K C 2.016 178.300 176.600 -0.526 0.000 1.049 164 K CA 2.092 58.085 56.287 -0.491 0.000 0.929 164 K CB -0.230 31.787 32.500 -0.804 0.000 0.714 164 K HN 0.270 nan 8.250 nan 0.000 0.440 165 W N 0.822 122.037 121.300 -0.142 0.000 2.480 165 W HA 0.038 4.698 4.660 -0.000 0.000 0.299 165 W C 0.617 177.036 176.519 -0.167 0.000 1.187 165 W CA -0.419 56.745 57.345 -0.302 0.000 1.347 165 W CB -0.199 28.811 29.460 -0.751 0.000 1.121 165 W HN 0.090 nan 8.180 nan 0.000 0.533 166 D N -0.200 120.387 120.400 0.310 0.000 2.295 166 D HA 0.171 4.811 4.640 -0.000 0.000 0.248 166 D C 1.325 177.725 176.300 0.167 0.000 1.154 166 D CA 0.208 54.423 54.000 0.359 0.000 0.857 166 D CB 1.514 42.588 40.800 0.456 0.000 1.117 166 D HN 0.068 nan 8.370 nan 0.000 0.468 167 G N 1.980 110.859 108.800 0.130 0.000 2.650 167 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.214 167 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.214 167 G C 1.153 176.087 174.900 0.057 0.000 1.136 167 G CA 0.038 45.178 45.100 0.068 0.000 0.789 167 G HN 0.486 nan 8.290 nan 0.000 0.536 168 S N 0.319 116.067 115.700 0.079 0.000 2.607 168 S HA 0.209 4.679 4.470 -0.000 0.000 0.224 168 S C 0.630 175.257 174.600 0.045 0.000 0.969 168 S CA -0.029 58.204 58.200 0.056 0.000 0.927 168 S CB 0.138 63.375 63.200 0.062 0.000 0.772 168 S HN 0.260 nan 8.310 nan 0.000 0.533 169 S N -0.137 115.592 115.700 0.049 0.000 2.570 169 S HA 0.878 5.348 4.470 -0.000 0.000 0.286 169 S C 0.211 174.816 174.600 0.009 0.000 1.099 169 S CA -0.531 57.689 58.200 0.033 0.000 0.913 169 S CB 2.246 65.478 63.200 0.054 0.000 1.085 169 S HN 0.483 nan 8.310 nan 0.000 0.480 170 G N -0.436 108.361 108.800 -0.005 0.000 2.404 170 G HA2 0.596 4.556 3.960 -0.000 0.000 0.253 170 G HA3 0.596 4.556 3.960 -0.000 0.000 0.253 170 G C 0.109 174.994 174.900 -0.024 0.000 1.253 170 G CA 0.359 45.445 45.100 -0.023 0.000 0.917 170 G HN 1.805 nan 8.290 nan 0.000 0.480 171 G N -1.620 107.161 108.800 -0.032 0.000 2.552 171 G HA2 0.306 4.266 3.960 -0.000 0.000 0.267 171 G HA3 0.306 4.266 3.960 -0.000 0.000 0.267 171 G C 0.652 175.536 174.900 -0.026 0.000 1.174 171 G CA 1.911 46.994 45.100 -0.028 0.000 0.955 171 G HN 2.413 nan 8.290 nan 0.000 0.546 172 V N -1.451 118.451 119.914 -0.019 0.000 3.074 172 V HA 0.851 4.971 4.120 -0.000 0.000 0.314 172 V C 0.435 176.519 176.094 -0.017 0.000 1.117 172 V CA -1.263 61.026 62.300 -0.019 0.000 1.014 172 V CB 1.862 33.676 31.823 -0.015 0.000 1.057 172 V HN 0.996 nan 8.190 nan 0.000 0.438 173 I N 2.042 122.599 120.570 -0.021 0.000 2.396 173 I HA 0.567 4.737 4.170 -0.000 0.000 0.292 173 I C 0.312 176.418 176.117 -0.018 0.000 0.999 173 I CA -0.432 60.855 61.300 -0.022 0.000 1.310 173 I CB 1.344 39.324 38.000 -0.033 0.000 1.404 173 I HN 0.635 nan 8.210 nan 0.000 0.496 174 R N 6.562 127.055 120.500 -0.011 0.000 2.740 174 R HA 0.783 5.123 4.340 -0.000 0.000 0.282 174 R C -1.011 175.277 176.300 -0.019 0.000 0.969 174 R CA -0.812 55.283 56.100 -0.009 0.000 0.918 174 R CB 2.622 32.930 30.300 0.013 0.000 1.175 174 R HN 0.550 nan 8.270 nan 0.000 0.464 175 M N 1.263 120.840 119.600 -0.039 0.000 2.618 175 M HA 0.525 5.005 4.480 -0.000 0.000 0.281 175 M C -1.393 174.843 176.300 -0.106 0.000 1.267 175 M CA -1.113 54.150 55.300 -0.062 0.000 0.845 175 M CB 2.943 35.501 32.600 -0.071 0.000 1.732 175 M HN 0.241 nan 8.290 nan 0.000 0.461 176 V N 1.795 121.616 119.914 -0.156 0.000 2.733 176 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 176 V C -1.103 174.841 176.094 -0.249 0.000 1.084 176 V CA -0.760 61.369 62.300 -0.286 0.000 0.905 176 V CB 2.499 34.015 31.823 -0.511 0.000 1.010 176 V HN 0.634 nan 8.190 nan 0.000 0.424 177 V N 5.652 125.429 119.914 -0.228 0.000 2.417 177 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 177 V C -0.759 175.247 176.094 -0.147 0.000 1.024 177 V CA -0.709 61.510 62.300 -0.134 0.000 0.861 177 V CB 1.523 33.299 31.823 -0.079 0.000 0.985 177 V HN 0.537 nan 8.190 nan 0.000 0.436 178 L N 5.618 126.791 121.223 -0.083 0.000 2.316 178 L HA 0.782 5.122 4.340 -0.000 0.000 0.280 178 L C 0.367 177.093 176.870 -0.240 0.000 1.006 178 L CA 0.355 55.134 54.840 -0.101 0.000 0.836 178 L CB 1.394 43.453 42.059 -0.000 0.000 1.221 178 L HN 1.033 nan 8.230 nan 0.000 0.418 179 T N -1.286 113.035 114.554 -0.388 0.000 2.787 179 T HA 0.691 5.041 4.350 -0.000 0.000 0.297 179 T C 0.997 175.315 174.700 -0.637 0.000 1.221 179 T CA -0.165 61.457 62.100 -0.798 0.000 1.006 179 T CB 1.309 69.926 68.868 -0.420 0.000 1.328 179 T HN 0.282 nan 8.240 nan 0.000 0.509 180 A N 0.930 123.402 122.820 -0.579 0.000 1.859 180 A HA 0.336 4.656 4.320 -0.000 0.000 0.217 180 A C 1.775 179.343 177.584 -0.027 0.000 1.198 180 A CA 1.740 53.763 52.037 -0.024 0.000 0.629 180 A CB -1.607 17.437 19.000 0.073 0.000 0.830 180 A HN 1.535 nan 8.150 nan 0.000 0.446 184 V N 0.899 120.795 119.914 -0.031 0.000 2.577 184 V HA 0.657 4.777 4.120 -0.000 0.000 0.303 184 V C -0.807 175.239 176.094 -0.080 0.000 1.042 184 V CA -0.491 61.766 62.300 -0.072 0.000 0.872 184 V CB 1.621 33.438 31.823 -0.010 0.000 0.998 184 V HN 0.765 nan 8.190 nan 0.000 0.423 185 E N 4.236 124.361 120.200 -0.124 0.000 2.222 185 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 185 E C -0.951 175.572 176.600 -0.127 0.000 0.884 185 E CA -0.957 55.385 56.400 -0.097 0.000 0.764 185 E CB 1.503 31.158 29.700 -0.075 0.000 1.169 185 E HN 0.431 nan 8.360 nan 0.000 0.413 186 R N 4.095 124.545 120.500 -0.083 0.000 2.255 186 R HA 0.625 4.965 4.340 -0.000 0.000 0.326 186 R C -0.550 175.717 176.300 -0.054 0.000 0.986 186 R CA -0.338 55.718 56.100 -0.073 0.000 0.847 186 R CB 0.250 30.534 30.300 -0.027 0.000 1.111 186 R HN 0.640 nan 8.270 nan 0.000 0.452 187 L N 0.000 121.198 121.223 -0.042 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 187 L CB 0.000 42.060 42.059 0.002 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502