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 1loa_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 0.000 174.719 174.700 0.031 0.000 1.109 1 T CA 0.000 62.112 62.100 0.020 0.000 1.349 1 T CB 0.000 68.882 68.868 0.023 0.000 0.612 2 E N 0.821 121.044 120.200 0.038 0.000 2.321 2 E HA 0.618 4.966 4.350 -0.004 0.000 0.278 2 E C -1.056 175.584 176.600 0.066 0.000 0.902 2 E CA -0.922 55.514 56.400 0.060 0.000 0.758 2 E CB 2.261 32.012 29.700 0.086 0.000 1.213 2 E HN 0.752 nan 8.360 nan 0.000 0.426 3 T N -0.931 113.663 114.554 0.068 0.000 2.916 3 T HA 0.728 5.075 4.350 -0.004 0.000 0.292 3 T C -0.317 174.430 174.700 0.080 0.000 1.055 3 T CA -0.722 61.420 62.100 0.071 0.000 1.009 3 T CB 1.992 70.894 68.868 0.056 0.000 1.118 3 T HN 0.219 nan 8.240 nan 0.000 0.497 4 T N 1.511 116.114 114.554 0.082 0.000 2.916 4 T HA 0.746 5.093 4.350 -0.004 0.000 0.298 4 T C -1.097 173.645 174.700 0.070 0.000 1.031 4 T CA -0.694 61.465 62.100 0.100 0.000 0.993 4 T CB 1.701 70.641 68.868 0.121 0.000 1.045 4 T HN 0.856 nan 8.240 nan 0.000 0.454 5 S N 2.019 117.767 115.700 0.079 0.000 2.550 5 S HA 0.896 5.363 4.470 -0.004 0.000 0.270 5 S C -1.508 173.137 174.600 0.075 0.000 1.145 5 S CA -1.042 57.156 58.200 -0.003 0.000 0.852 5 S CB 1.463 64.657 63.200 -0.009 0.000 1.119 5 S HN 0.798 nan 8.310 nan 0.000 0.465 6 F N -1.083 118.793 119.950 -0.124 0.000 2.693 6 F HA 0.863 5.388 4.527 -0.003 0.000 0.309 6 F C -0.926 174.831 175.800 -0.072 0.000 1.129 6 F CA -0.882 57.060 58.000 -0.097 0.000 0.948 6 F CB 0.983 39.869 39.000 -0.189 0.000 1.315 6 F HN 0.620 nan 8.300 nan 0.000 0.447 7 S N 1.497 117.299 115.700 0.170 0.000 2.541 7 S HA 0.879 5.346 4.470 -0.004 0.000 0.280 7 S C -1.377 173.290 174.600 0.111 0.000 1.112 7 S CA -0.683 57.557 58.200 0.066 0.000 0.925 7 S CB 1.809 65.006 63.200 -0.006 0.000 1.067 7 S HN 0.794 nan 8.310 nan 0.000 0.479 8 I N 2.291 122.880 120.570 0.033 0.000 2.468 8 I HA 0.299 4.466 4.170 -0.004 0.000 0.284 8 I C 0.567 176.522 176.117 -0.270 0.000 1.038 8 I CA -0.512 60.683 61.300 -0.176 0.000 1.083 8 I CB 2.229 40.015 38.000 -0.357 0.000 1.223 8 I HN 0.764 nan 8.210 nan 0.000 0.443 9 T N 3.321 117.759 114.554 -0.194 0.000 2.976 9 T HA 0.091 4.438 4.350 -0.004 0.000 0.257 9 T C 0.734 175.343 174.700 -0.150 0.000 1.051 9 T CA 0.984 63.012 62.100 -0.120 0.000 1.141 9 T CB 0.119 68.951 68.868 -0.060 0.000 0.881 9 T HN 0.339 nan 8.240 nan 0.000 0.461 10 K N 0.514 120.784 120.400 -0.218 0.000 2.427 10 K HA 0.436 4.753 4.320 -0.004 0.000 0.252 10 K C -1.854 174.615 176.600 -0.217 0.000 0.931 10 K CA -0.633 55.579 56.287 -0.125 0.000 0.793 10 K CB 1.366 33.845 32.500 -0.035 0.000 1.211 10 K HN 0.008 nan 8.250 nan 0.000 0.426 11 F N 1.550 121.538 119.950 0.064 0.000 2.371 11 F HA 0.291 4.815 4.527 -0.005 0.000 0.363 11 F C 1.159 176.994 175.800 0.058 0.000 1.122 11 F CA -0.179 57.865 58.000 0.074 0.000 1.129 11 F CB 1.347 40.395 39.000 0.080 0.000 1.173 11 F HN 0.580 nan 8.300 nan 0.000 0.489 12 G N 4.223 113.155 108.800 0.219 0.000 2.651 12 G HA2 0.212 4.170 3.960 -0.004 0.000 0.260 12 G HA3 0.212 4.170 3.960 -0.004 0.000 0.260 12 G C -1.532 173.455 174.900 0.145 0.000 1.216 12 G CA -0.986 44.201 45.100 0.145 0.000 0.913 12 G HN 0.420 nan 8.290 nan 0.000 0.535 13 P HA -0.076 nan 4.420 nan 0.000 0.217 13 P C 0.276 177.606 177.300 0.050 0.000 1.150 13 P CA 1.218 64.357 63.100 0.064 0.000 0.832 13 P CB 0.360 32.090 31.700 0.049 0.000 0.787 14 D N 0.035 120.475 120.400 0.065 0.000 2.514 14 D HA 0.134 4.772 4.640 -0.004 0.000 0.267 14 D C -0.356 176.013 176.300 0.115 0.000 1.165 14 D CA -0.490 53.547 54.000 0.063 0.000 0.958 14 D CB -0.320 40.505 40.800 0.041 0.000 0.992 14 D HN -0.257 nan 8.370 nan 0.000 0.506 15 Q N 1.888 121.804 119.800 0.195 0.000 2.835 15 Q HA 0.155 4.492 4.340 -0.004 0.000 0.235 15 Q C 0.659 176.799 176.000 0.233 0.000 1.313 15 Q CA 0.107 56.065 55.803 0.259 0.000 1.053 15 Q CB 0.386 29.390 28.738 0.443 0.000 1.443 15 Q HN 0.434 nan 8.270 nan 0.000 0.576 16 Q N 0.833 120.707 119.800 0.123 0.000 2.541 16 Q HA -0.079 4.258 4.340 -0.004 0.000 0.215 16 Q C 0.333 176.324 176.000 -0.015 0.000 0.977 16 Q CA 0.732 56.577 55.803 0.070 0.000 0.934 16 Q CB 0.336 29.093 28.738 0.031 0.000 0.988 16 Q HN 0.631 nan 8.270 nan 0.000 0.521 17 N N -0.774 117.893 118.700 -0.054 0.000 2.270 17 N HA 0.035 4.773 4.740 -0.004 0.000 0.198 17 N C -0.169 175.152 175.510 -0.315 0.000 1.117 17 N CA 0.118 53.029 53.050 -0.231 0.000 0.845 17 N CB 0.316 38.653 38.487 -0.250 0.000 0.980 17 N HN 0.086 nan 8.380 nan 0.000 0.486 18 L N 0.834 121.942 121.223 -0.191 0.000 2.331 18 L HA 0.529 4.867 4.340 -0.004 0.000 0.275 18 L C -0.087 176.538 176.870 -0.409 0.000 1.022 18 L CA -0.952 53.663 54.840 -0.375 0.000 0.812 18 L CB 2.052 43.792 42.059 -0.531 0.000 1.257 18 L HN -0.101 nan 8.230 nan 0.000 0.435 19 I N 1.904 122.215 120.570 -0.431 0.000 2.331 19 I HA 0.303 4.470 4.170 -0.004 0.000 0.292 19 I C -0.657 175.214 176.117 -0.411 0.000 0.998 19 I CA -0.193 60.951 61.300 -0.260 0.000 1.267 19 I CB 1.117 39.007 38.000 -0.184 0.000 1.386 19 I HN 0.298 nan 8.210 nan 0.000 0.476 20 F N 4.358 124.293 119.950 -0.025 0.000 2.470 20 F HA 0.582 5.106 4.527 -0.004 0.000 0.329 20 F C 0.191 175.987 175.800 -0.007 0.000 1.072 20 F CA -0.418 57.577 58.000 -0.008 0.000 0.989 20 F CB 1.421 40.431 39.000 0.017 0.000 1.193 20 F HN 0.351 nan 8.300 nan 0.000 0.481 21 Q N 0.397 120.299 119.800 0.171 0.000 2.418 21 Q HA 0.555 4.893 4.340 -0.004 0.000 0.282 21 Q C -0.039 176.015 176.000 0.090 0.000 1.044 21 Q CA -0.621 55.233 55.803 0.086 0.000 0.813 21 Q CB 2.783 31.537 28.738 0.026 0.000 1.428 21 Q HN 0.958 nan 8.270 nan 0.000 0.402 22 G N 1.611 110.443 108.800 0.053 0.000 2.601 22 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.261 22 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.261 22 G C -0.357 174.587 174.900 0.073 0.000 1.289 22 G CA 0.171 45.298 45.100 0.045 0.000 0.920 22 G HN 0.756 nan 8.290 nan 0.000 0.571 23 D N 1.419 121.866 120.400 0.079 0.000 2.332 23 D HA 0.326 4.964 4.640 -0.004 0.000 0.244 23 D C 1.379 177.820 176.300 0.235 0.000 1.136 23 D CA 0.976 55.040 54.000 0.106 0.000 0.884 23 D CB -0.601 40.255 40.800 0.093 0.000 0.906 23 D HN 0.811 nan 8.370 nan 0.000 0.520 24 G N 0.553 109.493 108.800 0.233 0.000 2.406 24 G HA2 0.396 4.353 3.960 -0.004 0.000 0.251 24 G HA3 0.396 4.353 3.960 -0.004 0.000 0.251 24 G C -0.499 174.623 174.900 0.371 0.000 1.271 24 G CA -0.198 45.080 45.100 0.297 0.000 0.859 24 G HN 0.197 nan 8.290 nan 0.000 0.540 25 Y N -1.089 119.185 120.300 -0.043 0.000 2.788 25 Y HA 0.734 5.281 4.550 -0.004 0.000 0.335 25 Y C -0.240 175.513 175.900 -0.245 0.000 1.287 25 Y CA -1.161 56.651 58.100 -0.480 0.000 1.068 25 Y CB 0.546 38.784 38.460 -0.369 0.000 1.340 25 Y HN 0.720 nan 8.280 nan 0.000 0.449 26 T N -0.386 113.955 114.554 -0.355 0.000 2.895 26 T HA 0.725 5.073 4.350 -0.004 0.000 0.283 26 T C -0.496 174.077 174.700 -0.212 0.000 1.014 26 T CA -0.189 61.760 62.100 -0.252 0.000 1.037 26 T CB 1.728 70.599 68.868 0.005 0.000 1.006 26 T HN 1.143 nan 8.240 nan 0.000 0.468 27 T N 0.311 114.758 114.554 -0.178 0.000 2.775 27 T HA 0.405 4.753 4.350 -0.004 0.000 0.320 27 T C -0.798 173.888 174.700 -0.023 0.000 1.597 27 T CA -0.684 61.373 62.100 -0.071 0.000 1.022 27 T CB 1.046 69.847 68.868 -0.112 0.000 1.485 27 T HN 0.734 nan 8.240 nan 0.000 0.494 28 K N 1.987 122.399 120.400 0.020 0.000 3.034 28 K HA -0.188 4.129 4.320 -0.004 0.000 0.255 28 K C 0.399 177.031 176.600 0.054 0.000 0.903 28 K CA 1.646 57.953 56.287 0.034 0.000 0.667 28 K CB -1.614 30.901 32.500 0.025 0.000 1.335 28 K HN 0.772 nan 8.250 nan 0.000 0.479 29 E N -1.926 118.320 120.200 0.076 0.000 2.735 29 E HA -0.297 4.050 4.350 -0.004 0.000 0.261 29 E C -0.225 176.500 176.600 0.210 0.000 1.137 29 E CA 1.671 58.151 56.400 0.133 0.000 0.754 29 E CB -0.689 29.071 29.700 0.101 0.000 1.352 29 E HN 0.589 nan 8.360 nan 0.000 0.430 30 R N -0.352 120.228 120.500 0.134 0.000 2.758 30 R HA 0.577 4.915 4.340 -0.004 0.000 0.265 30 R C -0.347 175.888 176.300 -0.107 0.000 1.016 30 R CA -1.236 54.929 56.100 0.108 0.000 1.040 30 R CB 0.804 31.123 30.300 0.031 0.000 1.152 30 R HN 0.032 nan 8.270 nan 0.000 0.503 31 L N 0.829 121.824 121.223 -0.379 0.000 2.259 31 L HA 0.282 4.619 4.340 -0.004 0.000 0.288 31 L C -0.755 175.947 176.870 -0.279 0.000 1.051 31 L CA 0.413 54.941 54.840 -0.520 0.000 0.824 31 L CB 1.255 42.782 42.059 -0.887 0.000 1.206 31 L HN 0.446 nan 8.230 nan 0.000 0.429 32 T N 6.392 120.755 114.554 -0.318 0.000 2.749 32 T HA 0.248 4.595 4.350 -0.004 0.000 0.295 32 T C 1.041 175.663 174.700 -0.130 0.000 0.936 32 T CA -0.276 61.679 62.100 -0.241 0.000 1.060 32 T CB 1.033 69.666 68.868 -0.392 0.000 0.904 32 T HN 0.462 nan 8.240 nan 0.000 0.500 33 L N 3.462 124.674 121.223 -0.017 0.000 2.221 33 L HA 0.245 4.582 4.340 -0.004 0.000 0.202 33 L C 1.622 178.538 176.870 0.078 0.000 1.074 33 L CA 1.285 56.157 54.840 0.053 0.000 0.795 33 L CB -0.585 41.534 42.059 0.100 0.000 0.960 33 L HN 0.788 nan 8.230 nan 0.000 0.458 34 T N -3.612 110.989 114.554 0.077 0.000 2.887 34 T HA 0.522 4.870 4.350 -0.004 0.000 0.292 34 T C -0.084 174.663 174.700 0.078 0.000 1.087 34 T CA -0.901 61.250 62.100 0.086 0.000 1.009 34 T CB 2.779 71.697 68.868 0.083 0.000 1.203 34 T HN -0.204 nan 8.240 nan 0.000 0.518 35 K N -0.177 120.272 120.400 0.082 0.000 2.354 35 K HA 0.717 5.035 4.320 -0.004 0.000 0.238 35 K C -0.153 176.483 176.600 0.060 0.000 1.068 35 K CA -1.077 55.253 56.287 0.071 0.000 0.925 35 K CB 1.632 34.180 32.500 0.081 0.000 1.286 35 K HN 0.819 nan 8.250 nan 0.000 0.500 36 A N 1.298 124.149 122.820 0.052 0.000 2.990 36 A HA 0.315 4.633 4.320 -0.004 0.000 0.282 36 A C -0.580 177.027 177.584 0.037 0.000 1.688 36 A CA -0.145 51.919 52.037 0.045 0.000 1.391 36 A CB -0.565 18.459 19.000 0.040 0.000 1.112 36 A HN 0.261 nan 8.150 nan 0.000 0.588 37 V N 3.526 123.462 119.914 0.037 0.000 2.752 37 V HA 0.359 4.476 4.120 -0.004 0.000 0.302 37 V C -0.073 176.035 176.094 0.024 0.000 1.133 37 V CA -0.999 61.317 62.300 0.028 0.000 0.919 37 V CB 1.599 33.439 31.823 0.029 0.000 1.026 37 V HN 0.943 nan 8.190 nan 0.000 0.429 38 R N 4.912 125.420 120.500 0.014 0.000 2.644 38 R HA 0.054 4.392 4.340 -0.004 0.000 0.265 38 R C 0.979 177.282 176.300 0.006 0.000 0.985 38 R CA 1.135 57.237 56.100 0.004 0.000 1.097 38 R CB -0.096 30.203 30.300 -0.001 0.000 0.931 38 R HN 0.883 nan 8.270 nan 0.000 0.419 39 N N -0.883 117.817 118.700 -0.000 0.000 2.732 39 N HA -0.197 4.540 4.740 -0.004 0.000 0.250 39 N C 0.054 175.570 175.510 0.010 0.000 1.097 39 N CA 1.785 54.837 53.050 0.003 0.000 0.812 39 N CB -1.030 37.457 38.487 0.001 0.000 1.148 39 N HN 0.837 nan 8.380 nan 0.000 0.572 40 T N -2.881 111.684 114.554 0.019 0.000 2.852 40 T HA 0.687 5.035 4.350 -0.004 0.000 0.281 40 T C 0.460 175.176 174.700 0.026 0.000 0.993 40 T CA -0.336 61.778 62.100 0.024 0.000 0.933 40 T CB 2.414 71.303 68.868 0.035 0.000 1.187 40 T HN 0.224 nan 8.240 nan 0.000 0.559 41 V N -0.848 119.082 119.914 0.027 0.000 2.852 41 V HA 0.766 4.884 4.120 -0.004 0.000 0.300 41 V C -0.704 175.409 176.094 0.032 0.000 1.205 41 V CA 0.159 62.470 62.300 0.020 0.000 0.940 41 V CB 1.411 33.229 31.823 -0.008 0.000 1.047 41 V HN 1.519 nan 8.190 nan 0.000 0.429 42 G N 5.397 114.221 108.800 0.039 0.000 2.662 42 G HA2 0.827 4.784 3.960 -0.004 0.000 0.302 42 G HA3 0.827 4.784 3.960 -0.004 0.000 0.302 42 G C -1.346 173.577 174.900 0.039 0.000 1.389 42 G CA -0.910 44.228 45.100 0.063 0.000 0.998 42 G HN 0.910 nan 8.290 nan 0.000 0.502 43 R N -0.213 120.313 120.500 0.043 0.000 2.836 43 R HA 0.853 5.191 4.340 -0.004 0.000 0.269 43 R C -0.944 175.354 176.300 -0.004 0.000 1.010 43 R CA -0.818 55.302 56.100 0.034 0.000 0.930 43 R CB 2.650 32.976 30.300 0.044 0.000 1.218 43 R HN 0.831 nan 8.270 nan 0.000 0.473 44 A N 1.985 124.751 122.820 -0.090 0.000 2.520 44 A HA 0.680 4.997 4.320 -0.004 0.000 0.298 44 A C -1.428 175.994 177.584 -0.270 0.000 1.051 44 A CA -0.675 51.193 52.037 -0.281 0.000 0.690 44 A CB 1.311 20.078 19.000 -0.389 0.000 1.281 44 A HN 0.467 nan 8.150 nan 0.000 0.402 45 L N 0.877 121.921 121.223 -0.298 0.000 2.301 45 L HA 0.503 4.841 4.340 -0.004 0.000 0.264 45 L C -0.782 175.967 176.870 -0.202 0.000 1.016 45 L CA -0.910 53.782 54.840 -0.247 0.000 0.821 45 L CB 1.761 43.701 42.059 -0.199 0.000 1.346 45 L HN 0.840 nan 8.230 nan 0.000 0.429 46 Y N 0.302 120.446 120.300 -0.261 0.000 2.319 46 Y HA 0.038 4.586 4.550 -0.004 0.000 0.328 46 Y C 1.480 177.227 175.900 -0.255 0.000 1.133 46 Y CA -0.068 57.848 58.100 -0.306 0.000 1.265 46 Y CB 1.583 39.855 38.460 -0.314 0.000 1.218 46 Y HN 0.718 nan 8.280 nan 0.000 0.508 47 S N 1.551 116.778 115.700 -0.788 0.000 2.399 47 S HA -0.124 4.344 4.470 -0.004 0.000 0.231 47 S C 1.026 175.375 174.600 -0.419 0.000 1.022 47 S CA 0.846 58.718 58.200 -0.546 0.000 0.983 47 S CB -0.472 62.420 63.200 -0.513 0.000 0.803 47 S HN 0.538 nan 8.310 nan 0.000 0.480 48 S N 3.623 119.051 115.700 -0.454 0.000 2.545 48 S HA 0.408 4.875 4.470 -0.004 0.000 0.275 48 S C -2.478 172.135 174.600 0.021 0.000 1.299 48 S CA -1.769 56.374 58.200 -0.095 0.000 1.048 48 S CB 0.336 63.590 63.200 0.089 0.000 0.938 48 S HN 0.271 nan 8.310 nan 0.000 0.496 49 P HA 0.242 nan 4.420 nan 0.000 0.271 49 P C -0.893 176.421 177.300 0.023 0.000 1.216 49 P CA -0.142 62.947 63.100 -0.017 0.000 0.776 49 P CB 0.408 32.070 31.700 -0.063 0.000 0.881 50 I N 2.736 123.321 120.570 0.025 0.000 2.377 50 I HA 0.142 4.310 4.170 -0.004 0.000 0.293 50 I C 0.796 176.956 176.117 0.072 0.000 0.987 50 I CA -0.752 60.582 61.300 0.057 0.000 1.185 50 I CB 0.787 38.805 38.000 0.029 0.000 1.341 50 I HN 0.368 nan 8.210 nan 0.000 0.455 51 H N 7.338 126.418 119.070 0.017 0.000 3.067 51 H HA 0.285 4.839 4.556 -0.004 0.000 0.265 51 H C 0.517 175.879 175.328 0.057 0.000 1.234 51 H CA 0.367 56.419 56.048 0.007 0.000 1.452 51 H CB 0.827 30.597 29.762 0.014 0.000 1.527 51 H HN 0.600 nan 8.280 nan 0.000 0.486 52 I N 4.773 125.497 120.570 0.256 0.000 3.783 52 I HA 0.044 4.211 4.170 -0.004 0.000 0.310 52 I C -0.111 176.229 176.117 0.372 0.000 1.274 52 I CA 0.093 61.552 61.300 0.266 0.000 1.294 52 I CB 0.236 38.375 38.000 0.231 0.000 1.051 52 I HN 0.459 nan 8.210 nan 0.000 0.435 53 W N -0.247 121.137 121.300 0.139 0.000 2.937 53 W HA 0.473 5.131 4.660 -0.003 0.000 0.360 53 W C -2.189 174.367 176.519 0.062 0.000 1.215 53 W CA -0.981 56.403 57.345 0.065 0.000 1.183 53 W CB 0.655 30.160 29.460 0.075 0.000 1.458 53 W HN -0.190 nan 8.180 nan 0.000 0.574 54 D N 0.061 120.687 120.400 0.377 0.000 2.788 54 D HA 0.337 4.975 4.640 -0.004 0.000 0.247 54 D C 0.872 177.359 176.300 0.312 0.000 1.236 54 D CA -0.102 53.991 54.000 0.154 0.000 0.898 54 D CB 2.374 43.173 40.800 -0.002 0.000 1.401 54 D HN 0.385 nan 8.370 nan 0.000 0.549 55 S N 3.219 119.001 115.700 0.137 0.000 2.406 55 S HA -0.191 4.276 4.470 -0.004 0.000 0.228 55 S C 1.505 176.209 174.600 0.172 0.000 1.020 55 S CA 0.768 59.128 58.200 0.267 0.000 0.965 55 S CB -0.255 63.025 63.200 0.133 0.000 0.798 55 S HN 0.547 nan 8.310 nan 0.000 0.488 56 K N 1.865 122.327 120.400 0.104 0.000 2.288 56 K HA 0.040 4.357 4.320 -0.004 0.000 0.201 56 K C 2.057 178.706 176.600 0.083 0.000 1.048 56 K CA 1.430 57.766 56.287 0.083 0.000 0.956 56 K CB -0.780 31.753 32.500 0.056 0.000 0.746 56 K HN 0.650 nan 8.250 nan 0.000 0.461 57 T N -4.417 110.193 114.554 0.094 0.000 3.000 57 T HA 0.310 4.658 4.350 -0.004 0.000 0.248 57 T C 1.710 176.464 174.700 0.090 0.000 1.034 57 T CA 0.246 62.392 62.100 0.075 0.000 1.060 57 T CB 0.318 69.219 68.868 0.056 0.000 0.983 57 T HN 0.336 nan 8.240 nan 0.000 0.482 58 G N 1.969 110.853 108.800 0.141 0.000 2.199 58 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.254 58 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.254 58 G C -0.110 174.862 174.900 0.119 0.000 0.982 58 G CA -0.061 45.119 45.100 0.134 0.000 0.632 58 G HN 0.671 nan 8.290 nan 0.000 0.529 59 N N 0.138 118.905 118.700 0.112 0.000 2.482 59 N HA 0.527 5.265 4.740 -0.004 0.000 0.260 59 N C 0.462 176.058 175.510 0.143 0.000 1.236 59 N CA 0.300 53.406 53.050 0.093 0.000 0.938 59 N CB 1.544 40.069 38.487 0.062 0.000 1.128 59 N HN 0.307 nan 8.380 nan 0.000 0.448 60 V N -0.649 119.350 119.914 0.141 0.000 3.181 60 V HA 0.909 5.027 4.120 -0.004 0.000 0.314 60 V C 0.059 176.274 176.094 0.202 0.000 1.173 60 V CA -0.979 61.444 62.300 0.206 0.000 1.052 60 V CB 1.708 33.647 31.823 0.195 0.000 1.123 60 V HN 0.801 nan 8.190 nan 0.000 0.454 61 A N 0.624 123.608 122.820 0.272 0.000 2.430 61 A HA 0.831 5.148 4.320 -0.004 0.000 0.300 61 A C -0.928 176.880 177.584 0.373 0.000 1.124 61 A CA -0.808 51.385 52.037 0.259 0.000 0.766 61 A CB 1.286 20.435 19.000 0.249 0.000 1.328 61 A HN 0.776 nan 8.150 nan 0.000 0.424 62 N N -0.133 118.734 118.700 0.278 0.000 2.443 62 N HA 0.808 5.546 4.740 -0.004 0.000 0.293 62 N C -1.085 174.611 175.510 0.309 0.000 1.159 62 N CA -0.010 53.181 53.050 0.236 0.000 0.904 62 N CB 1.669 40.195 38.487 0.066 0.000 1.214 62 N HN 0.650 nan 8.380 nan 0.000 0.513 63 F N -2.251 117.813 119.950 0.189 0.000 2.713 63 F HA 0.753 5.278 4.527 -0.003 0.000 0.311 63 F C -1.558 174.275 175.800 0.055 0.000 1.141 63 F CA -1.094 56.966 58.000 0.100 0.000 0.939 63 F CB 0.690 39.753 39.000 0.105 0.000 1.325 63 F HN 0.130 nan 8.300 nan 0.000 0.453 64 V N 0.561 120.644 119.914 0.283 0.000 2.841 64 V HA 0.857 4.974 4.120 -0.004 0.000 0.310 64 V C -0.756 175.386 176.094 0.082 0.000 1.090 64 V CA -0.529 61.841 62.300 0.117 0.000 0.930 64 V CB 1.378 33.211 31.823 0.016 0.000 1.014 64 V HN 1.160 nan 8.190 nan 0.000 0.425 65 T N 1.935 116.486 114.554 -0.005 0.000 2.923 65 T HA 0.760 5.108 4.350 -0.004 0.000 0.311 65 T C -0.991 173.648 174.700 -0.102 0.000 1.183 65 T CA -0.039 61.997 62.100 -0.107 0.000 1.020 65 T CB 1.803 70.512 68.868 -0.265 0.000 1.165 65 T HN 1.228 nan 8.240 nan 0.000 0.482 66 S N 2.614 118.284 115.700 -0.050 0.000 2.546 66 S HA 0.942 5.409 4.470 -0.004 0.000 0.274 66 S C -1.267 173.385 174.600 0.086 0.000 1.121 66 S CA -0.892 57.237 58.200 -0.119 0.000 0.887 66 S CB 1.456 64.589 63.200 -0.111 0.000 1.094 66 S HN 0.936 nan 8.310 nan 0.000 0.474 67 F N -2.071 117.890 119.950 0.019 0.000 2.693 67 F HA 0.808 5.333 4.527 -0.003 0.000 0.309 67 F C -1.018 174.828 175.800 0.077 0.000 1.129 67 F CA -0.908 57.137 58.000 0.076 0.000 0.948 67 F CB 0.970 40.055 39.000 0.143 0.000 1.315 67 F HN 0.496 nan 8.300 nan 0.000 0.447 68 T N 2.701 117.448 114.554 0.323 0.000 2.855 68 T HA 0.748 5.096 4.350 -0.004 0.000 0.281 68 T C -1.179 173.671 174.700 0.250 0.000 1.007 68 T CA -0.424 61.767 62.100 0.150 0.000 1.009 68 T CB 1.327 70.234 68.868 0.064 0.000 0.983 68 T HN 0.712 nan 8.240 nan 0.000 0.455 69 F N 0.347 120.285 119.950 -0.020 0.000 2.643 69 F HA 0.896 5.420 4.527 -0.005 0.000 0.314 69 F C -1.773 173.955 175.800 -0.120 0.000 1.096 69 F CA -1.311 56.606 58.000 -0.137 0.000 0.953 69 F CB 0.900 39.623 39.000 -0.461 0.000 1.345 69 F HN 0.327 nan 8.300 nan 0.000 0.468 70 V N 2.651 122.589 119.914 0.039 0.000 2.823 70 V HA 0.548 4.666 4.120 -0.004 0.000 0.312 70 V C -0.468 175.720 176.094 0.156 0.000 1.072 70 V CA -0.824 61.484 62.300 0.013 0.000 0.937 70 V CB 2.031 33.870 31.823 0.028 0.000 1.013 70 V HN 0.777 nan 8.190 nan 0.000 0.430 71 I N 2.413 123.082 120.570 0.165 0.000 2.474 71 I HA 0.487 4.654 4.170 -0.004 0.000 0.294 71 I C -1.041 175.145 176.117 0.115 0.000 1.005 71 I CA -0.306 61.114 61.300 0.200 0.000 1.113 71 I CB 2.091 40.280 38.000 0.315 0.000 1.289 71 I HN 0.560 nan 8.210 nan 0.000 0.436 72 D N 5.629 126.085 120.400 0.094 0.000 2.378 72 D HA 0.486 5.124 4.640 -0.004 0.000 0.265 72 D C -0.523 175.807 176.300 0.049 0.000 1.229 72 D CA -0.021 54.012 54.000 0.056 0.000 0.914 72 D CB 1.642 42.472 40.800 0.049 0.000 1.140 72 D HN 0.591 nan 8.370 nan 0.000 0.516 73 A N 2.840 125.681 122.820 0.035 0.000 2.239 73 A HA 0.702 5.020 4.320 -0.004 0.000 0.303 73 A C -1.686 175.901 177.584 0.005 0.000 1.114 73 A CA -0.821 51.232 52.037 0.027 0.000 0.871 73 A CB 0.565 19.575 19.000 0.018 0.000 1.201 73 A HN 0.268 nan 8.150 nan 0.000 0.506 74 P HA 0.114 nan 4.420 nan 0.000 0.224 74 P C -0.552 176.724 177.300 -0.039 0.000 1.159 74 P CA 0.543 63.638 63.100 -0.008 0.000 0.824 74 P CB 0.194 31.899 31.700 0.010 0.000 0.833 75 N N -2.382 116.278 118.700 -0.067 0.000 2.416 75 N HA 0.137 4.875 4.740 -0.004 0.000 0.276 75 N C -0.257 175.105 175.510 -0.247 0.000 1.261 75 N CA -0.620 52.327 53.050 -0.172 0.000 0.790 75 N CB 0.826 39.242 38.487 -0.117 0.000 1.554 75 N HN -0.396 nan 8.380 nan 0.000 0.481 76 S N 0.026 115.446 115.700 -0.468 0.000 2.660 76 S HA 0.064 4.532 4.470 -0.004 0.000 0.223 76 S C 0.113 174.549 174.600 -0.274 0.000 0.963 76 S CA 0.163 58.148 58.200 -0.359 0.000 0.932 76 S CB -0.613 62.377 63.200 -0.349 0.000 0.775 76 S HN 0.520 nan 8.310 nan 0.000 0.531 77 Y N 0.605 120.923 120.300 0.029 0.000 2.522 77 Y HA 0.327 4.874 4.550 -0.005 0.000 0.277 77 Y C 0.652 176.601 175.900 0.082 0.000 1.104 77 Y CA -0.684 57.445 58.100 0.049 0.000 1.260 77 Y CB -0.384 38.100 38.460 0.040 0.000 1.151 77 Y HN 0.079 nan 8.280 nan 0.000 0.539 78 N N 0.965 119.772 118.700 0.179 0.000 3.083 78 N HA 0.305 5.042 4.740 -0.004 0.000 0.260 78 N C -1.044 174.534 175.510 0.113 0.000 1.163 78 N CA 0.023 53.162 53.050 0.148 0.000 1.060 78 N CB 1.111 39.660 38.487 0.104 0.000 1.345 78 N HN 0.044 nan 8.380 nan 0.000 0.515 79 V N -0.352 119.655 119.914 0.156 0.000 2.841 79 V HA 0.977 5.095 4.120 -0.004 0.000 0.310 79 V C -1.310 174.903 176.094 0.198 0.000 1.090 79 V CA -0.600 61.784 62.300 0.140 0.000 0.930 79 V CB 1.620 33.511 31.823 0.114 0.000 1.014 79 V HN 0.444 nan 8.190 nan 0.000 0.425 80 A N 3.715 126.613 122.820 0.131 0.000 2.586 80 A HA 0.643 4.961 4.320 -0.004 0.000 0.290 80 A C -0.194 177.453 177.584 0.106 0.000 1.086 80 A CA -0.001 52.097 52.037 0.102 0.000 0.665 80 A CB 1.545 20.375 19.000 -0.282 0.000 1.279 80 A HN 0.776 nan 8.150 nan 0.000 0.423 81 D N -0.574 119.906 120.400 0.133 0.000 2.324 81 D HA 0.391 5.028 4.640 -0.004 0.000 0.212 81 D C 0.911 177.383 176.300 0.288 0.000 0.984 81 D CA 1.889 56.010 54.000 0.203 0.000 0.885 81 D CB 1.093 41.993 40.800 0.166 0.000 0.996 81 D HN 1.181 nan 8.370 nan 0.000 0.505 82 G N -0.107 108.864 108.800 0.284 0.000 2.332 82 G HA2 0.233 4.191 3.960 -0.004 0.000 0.265 82 G HA3 0.233 4.191 3.960 -0.004 0.000 0.265 82 G C -1.929 173.178 174.900 0.345 0.000 1.329 82 G CA -0.503 44.811 45.100 0.356 0.000 0.949 82 G HN 0.124 nan 8.290 nan 0.000 0.476 83 F N -0.343 119.687 119.950 0.133 0.000 2.686 83 F HA 0.812 5.336 4.527 -0.005 0.000 0.311 83 F C -0.880 174.973 175.800 0.088 0.000 1.128 83 F CA 0.026 58.026 58.000 0.000 0.000 0.946 83 F CB 1.989 40.857 39.000 -0.219 0.000 1.336 83 F HN 0.837 nan 8.300 nan 0.000 0.457 84 T N 2.909 116.851 114.554 -1.018 0.000 2.894 84 T HA 0.468 4.815 4.350 -0.004 0.000 0.309 84 T C -2.115 172.318 174.700 -0.445 0.000 1.208 84 T CA -0.441 61.434 62.100 -0.375 0.000 1.016 84 T CB 1.716 70.508 68.868 -0.125 0.000 1.192 84 T HN 0.587 nan 8.240 nan 0.000 0.491 85 F N 3.943 123.842 119.950 -0.084 0.000 2.458 85 F HA 0.786 5.311 4.527 -0.004 0.000 0.336 85 F C -1.532 174.310 175.800 0.070 0.000 1.114 85 F CA -1.478 56.469 58.000 -0.088 0.000 0.987 85 F CB 0.769 39.864 39.000 0.157 0.000 1.130 85 F HN 0.605 nan 8.300 nan 0.000 0.458 86 F N 4.815 124.196 119.950 -0.949 0.000 2.631 86 F HA 0.777 5.302 4.527 -0.005 0.000 0.308 86 F C -2.061 173.415 175.800 -0.540 0.000 1.097 86 F CA -1.689 56.004 58.000 -0.513 0.000 0.952 86 F CB 0.976 39.765 39.000 -0.352 0.000 1.307 86 F HN 0.277 nan 8.300 nan 0.000 0.450 87 I N 2.495 122.968 120.570 -0.161 0.000 2.433 87 I HA 0.866 5.033 4.170 -0.004 0.000 0.292 87 I C -0.197 175.944 176.117 0.040 0.000 1.001 87 I CA -0.711 60.507 61.300 -0.138 0.000 1.119 87 I CB 1.651 39.644 38.000 -0.012 0.000 1.289 87 I HN 1.060 nan 8.210 nan 0.000 0.438 88 A N 6.822 129.652 122.820 0.018 0.000 2.581 88 A HA 0.856 5.174 4.320 -0.004 0.000 0.290 88 A C -2.845 174.750 177.584 0.019 0.000 1.119 88 A CA -1.076 51.002 52.037 0.068 0.000 0.670 88 A CB 1.039 20.142 19.000 0.173 0.000 1.280 88 A HN 0.437 nan 8.150 nan 0.000 0.425 89 P HA 0.258 nan 4.420 nan 0.000 0.272 89 P C 1.015 178.299 177.300 -0.027 0.000 1.230 89 P CA -0.225 62.869 63.100 -0.010 0.000 0.788 89 P CB 0.604 32.298 31.700 -0.011 0.000 0.949 90 V N 1.023 120.911 119.914 -0.044 0.000 2.439 90 V HA -0.244 3.873 4.120 -0.004 0.000 0.253 90 V C 1.525 177.588 176.094 -0.051 0.000 1.074 90 V CA 2.628 64.894 62.300 -0.056 0.000 1.076 90 V CB -1.293 30.490 31.823 -0.066 0.000 0.664 90 V HN 0.731 nan 8.190 nan 0.000 0.461 91 D N -1.520 118.854 120.400 -0.044 0.000 2.427 91 D HA 0.041 4.679 4.640 -0.004 0.000 0.224 91 D C 0.802 177.079 176.300 -0.038 0.000 1.157 91 D CA 0.006 53.980 54.000 -0.043 0.000 0.828 91 D CB -0.429 40.345 40.800 -0.042 0.000 0.974 91 D HN 0.277 nan 8.370 nan 0.000 0.498 92 T N 0.132 114.669 114.554 -0.027 0.000 2.937 92 T HA 0.170 4.518 4.350 -0.004 0.000 0.316 92 T C -0.157 174.519 174.700 -0.041 0.000 1.079 92 T CA 0.176 62.257 62.100 -0.031 0.000 1.131 92 T CB 0.466 69.344 68.868 0.017 0.000 1.000 92 T HN 0.099 nan 8.240 nan 0.000 0.549 93 K N 3.844 124.201 120.400 -0.072 0.000 2.482 93 K HA 0.472 4.790 4.320 -0.004 0.000 0.257 93 K C -2.750 173.781 176.600 -0.115 0.000 0.969 93 K CA -2.311 53.931 56.287 -0.074 0.000 0.842 93 K CB 1.973 34.435 32.500 -0.063 0.000 1.359 93 K HN 0.318 nan 8.250 nan 0.000 0.441 94 P HA -0.065 nan 4.420 nan 0.000 0.264 94 P C -0.641 176.569 177.300 -0.149 0.000 1.183 94 P CA 0.295 63.313 63.100 -0.136 0.000 0.763 94 P CB 0.637 32.284 31.700 -0.089 0.000 0.807 95 Q N 0.880 120.565 119.800 -0.191 0.000 3.083 95 Q HA 0.330 4.667 4.340 -0.004 0.000 0.197 95 Q C 0.062 175.969 176.000 -0.155 0.000 1.107 95 Q CA -0.278 55.421 55.803 -0.174 0.000 0.675 95 Q CB -0.478 28.133 28.738 -0.212 0.000 3.807 95 Q HN 0.271 nan 8.270 nan 0.000 0.357 96 T N 1.285 115.731 114.554 -0.179 0.000 2.916 96 T HA 0.344 4.692 4.350 -0.004 0.000 0.303 96 T C 0.510 175.159 174.700 -0.085 0.000 1.025 96 T CA 0.118 62.097 62.100 -0.202 0.000 1.142 96 T CB 0.511 69.094 68.868 -0.475 0.000 0.947 96 T HN 0.548 nan 8.240 nan 0.000 0.544 97 G N 1.121 109.892 108.800 -0.048 0.000 2.485 97 G HA2 0.527 4.485 3.960 -0.004 0.000 0.260 97 G HA3 0.527 4.485 3.960 -0.004 0.000 0.260 97 G C 0.885 175.849 174.900 0.107 0.000 1.459 97 G CA -0.119 44.992 45.100 0.018 0.000 1.060 97 G HN 1.154 nan 8.290 nan 0.000 0.546 98 G N -0.838 108.028 108.800 0.109 0.000 2.596 98 G HA2 0.033 3.991 3.960 -0.004 0.000 0.295 98 G HA3 0.033 3.991 3.960 -0.004 0.000 0.295 98 G C 1.446 176.513 174.900 0.279 0.000 1.240 98 G CA 0.944 46.143 45.100 0.166 0.000 0.985 98 G HN 1.806 nan 8.290 nan 0.000 0.555 99 G N -1.368 107.686 108.800 0.423 0.000 2.708 99 G HA2 0.168 4.125 3.960 -0.004 0.000 0.210 99 G HA3 0.168 4.125 3.960 -0.004 0.000 0.210 99 G C 1.119 176.275 174.900 0.427 0.000 1.141 99 G CA 1.645 47.049 45.100 0.507 0.000 0.788 99 G HN 0.590 nan 8.290 nan 0.000 0.531 100 Y N -1.141 119.285 120.300 0.210 0.000 2.458 100 Y HA 0.310 4.858 4.550 -0.003 0.000 0.256 100 Y C 1.164 177.090 175.900 0.043 0.000 1.159 100 Y CA -1.292 56.852 58.100 0.073 0.000 1.261 100 Y CB 0.493 38.937 38.460 -0.027 0.000 1.119 100 Y HN -0.065 nan 8.280 nan 0.000 0.524 101 L N 0.178 121.518 121.223 0.196 0.000 3.976 101 L HA -0.283 4.054 4.340 -0.004 0.000 0.418 101 L C 1.546 178.375 176.870 -0.070 0.000 1.177 101 L CA 1.116 55.997 54.840 0.069 0.000 0.968 101 L CB -2.044 40.057 42.059 0.070 0.000 1.933 101 L HN 0.544 nan 8.230 nan 0.000 0.976 102 G N -2.231 106.527 108.800 -0.070 0.000 2.175 102 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.265 102 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.265 102 G C 0.919 175.599 174.900 -0.366 0.000 0.979 102 G CA 0.998 45.992 45.100 -0.178 0.000 0.663 102 G HN 0.718 nan 8.290 nan 0.000 0.533 103 V N -1.595 118.042 119.914 -0.461 0.000 3.455 103 V HA 0.666 4.784 4.120 -0.004 0.000 0.250 103 V C 0.374 175.886 176.094 -0.971 0.000 1.230 103 V CA 0.967 62.754 62.300 -0.855 0.000 1.105 103 V CB 0.074 31.340 31.823 -0.928 0.000 0.850 103 V HN 0.236 nan 8.190 nan 0.000 0.461 104 F N -0.436 119.450 119.950 -0.107 0.000 2.603 104 F HA 0.564 5.088 4.527 -0.004 0.000 0.317 104 F C 0.813 176.631 175.800 0.029 0.000 1.066 104 F CA -0.844 57.124 58.000 -0.054 0.000 0.941 104 F CB 1.493 40.456 39.000 -0.062 0.000 1.291 104 F HN -0.263 nan 8.300 nan 0.000 0.472 105 N N -0.475 118.349 118.700 0.206 0.000 2.591 105 N HA 0.100 4.838 4.740 -0.004 0.000 0.200 105 N C -0.066 175.502 175.510 0.096 0.000 1.040 105 N CA 0.529 53.589 53.050 0.017 0.000 0.911 105 N CB 0.492 38.952 38.487 -0.045 0.000 1.259 105 N HN 0.411 nan 8.380 nan 0.000 0.438 106 S N -0.232 115.527 115.700 0.099 0.000 2.648 106 S HA 0.278 4.745 4.470 -0.004 0.000 0.305 106 S C 0.790 175.360 174.600 -0.051 0.000 1.094 106 S CA -0.653 57.598 58.200 0.085 0.000 0.983 106 S CB 1.446 64.662 63.200 0.025 0.000 1.101 106 S HN 0.251 nan 8.310 nan 0.000 0.514 107 K N 0.712 121.038 120.400 -0.124 0.000 2.365 107 K HA 0.067 4.384 4.320 -0.004 0.000 0.199 107 K C -0.477 176.075 176.600 -0.080 0.000 1.045 107 K CA 0.584 56.742 56.287 -0.214 0.000 0.962 107 K CB -0.230 32.219 32.500 -0.084 0.000 0.759 107 K HN 0.380 nan 8.250 nan 0.000 0.469 108 D N 1.791 122.177 120.400 -0.022 0.000 2.348 108 D HA -0.039 4.599 4.640 -0.004 0.000 0.253 108 D C -0.782 175.529 176.300 0.018 0.000 1.161 108 D CA -0.134 53.880 54.000 0.022 0.000 0.876 108 D CB 0.455 41.274 40.800 0.031 0.000 1.160 108 D HN 0.116 nan 8.370 nan 0.000 0.459 109 Y N 2.367 122.634 120.300 -0.056 0.000 2.721 109 Y HA -0.008 4.539 4.550 -0.004 0.000 0.329 109 Y C -0.033 175.849 175.900 -0.030 0.000 1.211 109 Y CA 0.336 58.399 58.100 -0.061 0.000 1.512 109 Y CB 0.464 38.895 38.460 -0.048 0.000 1.249 109 Y HN 0.152 nan 8.280 nan 0.000 0.549 110 D N 6.038 126.036 120.400 -0.671 0.000 2.440 110 D HA 0.122 4.759 4.640 -0.004 0.000 0.252 110 D C 0.325 176.269 176.300 -0.593 0.000 1.180 110 D CA -0.674 53.055 54.000 -0.452 0.000 0.894 110 D CB 0.952 41.631 40.800 -0.203 0.000 1.111 110 D HN 0.756 nan 8.370 nan 0.000 0.544 111 K N 0.792 120.917 120.400 -0.459 0.000 2.360 111 K HA -0.130 4.188 4.320 -0.004 0.000 0.201 111 K C 1.113 177.645 176.600 -0.113 0.000 1.046 111 K CA 1.514 57.661 56.287 -0.234 0.000 0.940 111 K CB -0.322 32.188 32.500 0.016 0.000 0.748 111 K HN 0.305 nan 8.250 nan 0.000 0.465 112 T N -2.694 111.801 114.554 -0.098 0.000 3.081 112 T HA 0.052 4.400 4.350 -0.004 0.000 0.250 112 T C 1.915 176.591 174.700 -0.041 0.000 1.100 112 T CA 0.439 62.511 62.100 -0.046 0.000 1.038 112 T CB 0.384 69.233 68.868 -0.033 0.000 0.962 112 T HN 0.226 nan 8.240 nan 0.000 0.516 113 S N 2.396 118.063 115.700 -0.055 0.000 2.368 113 S HA -0.178 4.289 4.470 -0.004 0.000 0.224 113 S C 1.534 176.146 174.600 0.020 0.000 1.029 113 S CA 1.522 59.720 58.200 -0.003 0.000 0.988 113 S CB -0.817 62.432 63.200 0.083 0.000 0.838 113 S HN 0.800 nan 8.310 nan 0.000 0.462 114 Q N 0.925 120.740 119.800 0.025 0.000 2.385 114 Q HA -0.198 4.140 4.340 -0.004 0.000 0.311 114 Q C -0.355 175.703 176.000 0.097 0.000 1.259 114 Q CA 1.025 56.870 55.803 0.069 0.000 0.921 114 Q CB -3.018 25.761 28.738 0.068 0.000 1.209 114 Q HN 0.616 nan 8.270 nan 0.000 0.473 115 T N -2.441 112.198 114.554 0.141 0.000 2.812 115 T HA 0.663 5.010 4.350 -0.004 0.000 0.282 115 T C -0.081 174.803 174.700 0.308 0.000 0.990 115 T CA -0.222 61.964 62.100 0.143 0.000 0.960 115 T CB 2.109 70.944 68.868 -0.055 0.000 0.948 115 T HN 0.796 nan 8.240 nan 0.000 0.438 116 V N 1.248 121.317 119.914 0.258 0.000 2.630 116 V HA 1.015 5.133 4.120 -0.004 0.000 0.305 116 V C -0.342 175.938 176.094 0.309 0.000 1.046 116 V CA -0.647 61.834 62.300 0.301 0.000 0.934 116 V CB 0.867 32.815 31.823 0.208 0.000 1.003 116 V HN 1.531 nan 8.190 nan 0.000 0.451 117 A N 3.940 126.966 122.820 0.344 0.000 2.520 117 A HA 0.783 5.101 4.320 -0.004 0.000 0.298 117 A C -1.116 176.633 177.584 0.274 0.000 1.051 117 A CA -0.551 51.671 52.037 0.308 0.000 0.690 117 A CB 2.026 21.198 19.000 0.287 0.000 1.281 117 A HN 1.399 nan 8.150 nan 0.000 0.402 118 V N 2.881 122.966 119.914 0.286 0.000 2.350 118 V HA 0.401 4.519 4.120 -0.004 0.000 0.276 118 V C 0.118 176.263 176.094 0.085 0.000 1.028 118 V CA -0.229 62.178 62.300 0.180 0.000 0.860 118 V CB 0.903 32.894 31.823 0.280 0.000 0.990 118 V HN 0.984 nan 8.190 nan 0.000 0.453 119 E N 4.225 124.381 120.200 -0.072 0.000 2.212 119 E HA 0.691 5.038 4.350 -0.004 0.000 0.270 119 E C -1.648 174.780 176.600 -0.287 0.000 0.956 119 E CA -0.771 55.624 56.400 -0.009 0.000 0.825 119 E CB 1.851 31.604 29.700 0.088 0.000 1.167 119 E HN 0.395 nan 8.360 nan 0.000 0.400 120 F N 1.319 121.279 119.950 0.016 0.000 2.646 120 F HA 0.232 4.757 4.527 -0.004 0.000 0.364 120 F C -0.612 175.238 175.800 0.083 0.000 1.137 120 F CA -0.990 56.913 58.000 -0.161 0.000 1.085 120 F CB 1.419 40.377 39.000 -0.070 0.000 1.331 120 F HN 0.449 nan 8.300 nan 0.000 0.472 121 D N 1.193 121.688 120.400 0.159 0.000 2.193 121 D HA 0.341 4.979 4.640 -0.004 0.000 0.244 121 D C 0.683 177.178 176.300 0.326 0.000 1.064 121 D CA -0.292 53.821 54.000 0.189 0.000 0.845 121 D CB 1.651 42.416 40.800 -0.059 0.000 1.148 121 D HN 0.506 nan 8.370 nan 0.000 0.464 122 T N 0.504 115.290 114.554 0.387 0.000 3.040 122 T HA 0.250 4.597 4.350 -0.004 0.000 0.266 122 T C 0.170 175.087 174.700 0.361 0.000 1.005 122 T CA -0.454 61.864 62.100 0.363 0.000 0.906 122 T CB -0.175 68.902 68.868 0.348 0.000 1.082 122 T HN 0.263 nan 8.240 nan 0.000 0.531 123 F N 1.875 121.942 119.950 0.195 0.000 2.581 123 F HA 0.586 5.111 4.527 -0.004 0.000 0.311 123 F C -1.619 174.315 175.800 0.224 0.000 1.113 123 F CA -2.139 55.974 58.000 0.189 0.000 0.935 123 F CB 1.520 40.612 39.000 0.153 0.000 1.232 123 F HN 0.078 nan 8.300 nan 0.000 0.445 124 Y N 5.377 125.322 120.300 -0.592 0.000 2.404 124 Y HA 0.397 4.945 4.550 -0.003 0.000 0.344 124 Y C -1.076 174.446 175.900 -0.630 0.000 0.995 124 Y CA -1.160 56.669 58.100 -0.452 0.000 1.201 124 Y CB 0.261 38.509 38.460 -0.353 0.000 1.151 124 Y HN 0.553 nan 8.280 nan 0.000 0.517 125 N N 3.807 122.125 118.700 -0.636 0.000 2.621 125 N HA 0.125 4.862 4.740 -0.004 0.000 0.237 125 N C 0.917 175.769 175.510 -1.097 0.000 0.997 125 N CA 0.038 52.586 53.050 -0.837 0.000 0.918 125 N CB 1.187 39.126 38.487 -0.913 0.000 1.122 125 N HN 0.687 nan 8.380 nan 0.000 0.510 126 T N -1.105 112.806 114.554 -1.072 0.000 2.760 126 T HA -0.327 4.021 4.350 -0.004 0.000 0.269 126 T C 1.885 176.312 174.700 -0.454 0.000 1.047 126 T CA 1.360 62.942 62.100 -0.864 0.000 1.139 126 T CB -0.274 68.230 68.868 -0.606 0.000 0.855 126 T HN 0.433 nan 8.240 nan 0.000 0.471 127 A N 1.045 123.584 122.820 -0.468 0.000 2.019 127 A HA 0.089 4.406 4.320 -0.004 0.000 0.219 127 A C 1.885 179.464 177.584 -0.008 0.000 1.164 127 A CA 1.313 53.244 52.037 -0.177 0.000 0.644 127 A CB -0.931 18.078 19.000 0.014 0.000 0.805 127 A HN 1.044 nan 8.150 nan 0.000 0.449 128 W N -2.481 118.810 121.300 -0.016 0.000 2.324 128 W HA 0.568 5.225 4.660 -0.005 0.000 0.316 128 W C -1.006 175.540 176.519 0.044 0.000 0.927 128 W CA -0.749 56.594 57.345 -0.002 0.000 1.438 128 W CB -0.083 29.346 29.460 -0.052 0.000 1.085 128 W HN -0.101 nan 8.180 nan 0.000 0.532 129 D N 2.369 122.769 120.400 0.001 0.000 2.228 129 D HA 0.339 4.977 4.640 -0.004 0.000 0.247 129 D C -2.202 174.142 176.300 0.073 0.000 0.995 129 D CA -1.892 52.183 54.000 0.126 0.000 0.903 129 D CB 1.321 42.237 40.800 0.194 0.000 1.205 129 D HN -0.339 nan 8.370 nan 0.000 0.459 130 P HA -0.050 nan 4.420 nan 0.000 0.259 130 P C 0.233 177.398 177.300 -0.226 0.000 1.163 130 P CA 0.292 63.286 63.100 -0.177 0.000 0.760 130 P CB 0.381 31.898 31.700 -0.304 0.000 0.762 131 S N 2.243 117.858 115.700 -0.141 0.000 2.469 131 S HA -0.172 4.295 4.470 -0.004 0.000 0.238 131 S C 1.251 175.703 174.600 -0.247 0.000 0.998 131 S CA 1.263 59.383 58.200 -0.133 0.000 0.957 131 S CB -0.834 62.339 63.200 -0.045 0.000 0.764 131 S HN 0.625 nan 8.310 nan 0.000 0.514 132 N N 1.438 119.982 118.700 -0.260 0.000 2.515 132 N HA 0.215 4.953 4.740 -0.004 0.000 0.185 132 N C 1.117 176.417 175.510 -0.350 0.000 1.109 132 N CA 0.587 53.499 53.050 -0.229 0.000 0.903 132 N CB -0.739 37.663 38.487 -0.142 0.000 0.969 132 N HN 0.371 nan 8.380 nan 0.000 0.450 133 G N -0.370 108.018 108.800 -0.686 0.000 2.198 133 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.260 133 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.260 133 G C -0.899 173.779 174.900 -0.370 0.000 1.025 133 G CA 0.301 44.792 45.100 -1.014 0.000 0.769 133 G HN 0.419 nan 8.290 nan 0.000 0.507 134 D N -0.512 119.780 120.400 -0.180 0.000 2.348 134 D HA 0.506 5.143 4.640 -0.004 0.000 0.249 134 D C 1.232 177.691 176.300 0.265 0.000 1.110 134 D CA -0.438 53.582 54.000 0.034 0.000 0.967 134 D CB 0.587 41.426 40.800 0.066 0.000 1.139 134 D HN 0.366 nan 8.370 nan 0.000 0.466 135 R N 0.599 121.242 120.500 0.239 0.000 2.707 135 R HA 0.396 4.733 4.340 -0.004 0.000 0.270 135 R C 0.095 176.736 176.300 0.568 0.000 1.083 135 R CA -0.217 56.067 56.100 0.306 0.000 1.182 135 R CB 0.537 30.896 30.300 0.098 0.000 1.084 135 R HN 0.659 nan 8.270 nan 0.000 0.528 136 H N -1.102 118.370 119.070 0.669 0.000 2.951 136 H HA 0.240 4.794 4.556 -0.004 0.000 0.292 136 H C -1.077 174.355 175.328 0.174 0.000 1.412 136 H CA -0.812 55.503 56.048 0.445 0.000 1.206 136 H CB 0.375 30.268 29.762 0.218 0.000 1.862 136 H HN 0.356 nan 8.280 nan 0.000 0.502 137 I N 0.512 121.140 120.570 0.097 0.000 2.677 137 I HA 0.639 4.807 4.170 -0.004 0.000 0.305 137 I C 0.752 176.857 176.117 -0.019 0.000 0.988 137 I CA -0.054 61.102 61.300 -0.239 0.000 1.260 137 I CB 1.782 39.597 38.000 -0.309 0.000 1.410 137 I HN 0.830 nan 8.210 nan 0.000 0.523 138 G N 4.347 113.102 108.800 -0.074 0.000 2.632 138 G HA2 0.602 4.559 3.960 -0.004 0.000 0.292 138 G HA3 0.602 4.559 3.960 -0.004 0.000 0.292 138 G C -1.605 173.301 174.900 0.009 0.000 1.465 138 G CA -0.572 44.549 45.100 0.034 0.000 0.824 138 G HN 0.399 nan 8.290 nan 0.000 0.509 139 I N 1.248 121.840 120.570 0.036 0.000 2.354 139 I HA 0.336 4.503 4.170 -0.004 0.000 0.292 139 I C -1.067 175.088 176.117 0.064 0.000 0.989 139 I CA -0.749 60.589 61.300 0.062 0.000 1.188 139 I CB 2.015 40.054 38.000 0.066 0.000 1.342 139 I HN 0.212 nan 8.210 nan 0.000 0.457 140 D N 6.380 126.835 120.400 0.091 0.000 2.391 140 D HA 0.396 5.033 4.640 -0.004 0.000 0.245 140 D C -0.584 175.736 176.300 0.032 0.000 1.069 140 D CA -0.218 53.787 54.000 0.008 0.000 0.831 140 D CB 2.392 43.192 40.800 -0.000 0.000 1.204 140 D HN 0.236 nan 8.370 nan 0.000 0.503 141 V N 0.153 120.052 119.914 -0.026 0.000 2.448 141 V HA 0.417 4.535 4.120 -0.004 0.000 0.295 141 V C 0.356 176.415 176.094 -0.058 0.000 1.025 141 V CA -0.698 61.643 62.300 0.068 0.000 0.859 141 V CB 0.995 32.899 31.823 0.135 0.000 0.988 141 V HN 0.755 nan 8.190 nan 0.000 0.431 142 N N 2.958 121.631 118.700 -0.045 0.000 2.661 142 N HA -0.187 4.550 4.740 -0.004 0.000 0.249 142 N C -0.054 175.145 175.510 -0.519 0.000 1.142 142 N CA 1.126 54.059 53.050 -0.195 0.000 0.727 142 N CB -0.746 37.511 38.487 -0.384 0.000 1.099 142 N HN 0.960 nan 8.380 nan 0.000 0.558 143 S N -0.859 114.234 115.700 -1.012 0.000 2.565 143 S HA 0.346 4.814 4.470 -0.004 0.000 0.269 143 S C 0.341 174.301 174.600 -1.066 0.000 1.153 143 S CA -0.831 56.918 58.200 -0.752 0.000 0.835 143 S CB 1.720 64.733 63.200 -0.311 0.000 1.122 143 S HN 0.122 nan 8.310 nan 0.000 0.462 144 I N 0.799 120.949 120.570 -0.700 0.000 3.564 144 I HA 0.201 4.369 4.170 -0.004 0.000 0.294 144 I C 0.236 176.133 176.117 -0.366 0.000 1.289 144 I CA 0.839 61.812 61.300 -0.545 0.000 1.325 144 I CB -0.237 37.265 38.000 -0.830 0.000 1.039 144 I HN 0.306 nan 8.210 nan 0.000 0.474 145 K N 1.813 122.042 120.400 -0.284 0.000 2.250 145 K HA 0.262 4.579 4.320 -0.004 0.000 0.285 145 K C -0.189 176.394 176.600 -0.029 0.000 1.097 145 K CA -0.034 56.231 56.287 -0.037 0.000 0.913 145 K CB 0.487 32.971 32.500 -0.027 0.000 1.179 145 K HN 0.163 nan 8.250 nan 0.000 0.462 146 S N 3.600 119.330 115.700 0.049 0.000 2.562 146 S HA 0.047 4.514 4.470 -0.004 0.000 0.281 146 S C 1.878 176.488 174.600 0.016 0.000 1.333 146 S CA -0.491 57.728 58.200 0.032 0.000 1.052 146 S CB 0.504 63.754 63.200 0.084 0.000 0.884 146 S HN 0.647 nan 8.310 nan 0.000 0.506 147 I N -1.055 119.519 120.570 0.007 0.000 2.830 147 I HA 0.122 4.289 4.170 -0.004 0.000 0.263 147 I C 0.509 176.631 176.117 0.007 0.000 1.230 147 I CA 0.788 62.090 61.300 0.004 0.000 1.480 147 I CB -0.179 37.825 38.000 0.006 0.000 1.095 147 I HN 0.422 nan 8.210 nan 0.000 0.455 148 N N -0.581 118.128 118.700 0.015 0.000 2.745 148 N HA 0.421 5.159 4.740 -0.004 0.000 0.256 148 N C -1.370 174.149 175.510 0.015 0.000 1.268 148 N CA -0.279 52.776 53.050 0.009 0.000 0.887 148 N CB 2.282 40.775 38.487 0.010 0.000 1.575 148 N HN 0.027 nan 8.380 nan 0.000 0.496 149 T N 0.958 115.514 114.554 0.003 0.000 2.883 149 T HA 0.588 4.936 4.350 -0.004 0.000 0.296 149 T C -1.427 173.289 174.700 0.026 0.000 1.117 149 T CA -0.550 61.556 62.100 0.011 0.000 1.006 149 T CB 1.526 70.349 68.868 -0.076 0.000 1.191 149 T HN 0.448 nan 8.240 nan 0.000 0.508 150 K N 1.237 121.683 120.400 0.077 0.000 2.581 150 K HA 0.475 4.792 4.320 -0.004 0.000 0.249 150 K C -0.612 176.100 176.600 0.187 0.000 0.966 150 K CA -0.461 55.882 56.287 0.093 0.000 0.811 150 K CB 1.377 33.923 32.500 0.077 0.000 1.223 150 K HN 0.678 nan 8.250 nan 0.000 0.438 151 S N 2.379 118.178 115.700 0.166 0.000 2.571 151 S HA -0.069 4.398 4.470 -0.004 0.000 0.298 151 S C -0.730 174.085 174.600 0.359 0.000 1.280 151 S CA 0.329 58.669 58.200 0.232 0.000 1.052 151 S CB 0.014 63.293 63.200 0.132 0.000 0.799 151 S HN 0.579 nan 8.310 nan 0.000 0.501 152 W N 1.529 122.931 121.300 0.169 0.000 3.259 152 W HA 0.577 5.233 4.660 -0.006 0.000 0.331 152 W C -1.399 175.226 176.519 0.175 0.000 1.144 152 W CA -0.920 56.538 57.345 0.187 0.000 1.227 152 W CB 0.698 30.295 29.460 0.228 0.000 1.371 152 W HN 0.660 nan 8.180 nan 0.000 0.491 153 A N 6.815 129.558 122.820 -0.128 0.000 2.341 153 A HA 0.508 4.825 4.320 -0.004 0.000 0.326 153 A C -0.876 176.368 177.584 -0.566 0.000 1.402 153 A CA -0.744 51.113 52.037 -0.301 0.000 0.957 153 A CB 0.063 18.978 19.000 -0.142 0.000 1.151 153 A HN 0.997 nan 8.150 nan 0.000 0.533 154 L N 2.129 122.831 121.223 -0.868 0.000 2.601 154 L HA 0.016 4.354 4.340 -0.004 0.000 0.277 154 L C 0.336 176.933 176.870 -0.455 0.000 1.219 154 L CA 1.264 55.662 54.840 -0.738 0.000 0.915 154 L CB 0.145 41.838 42.059 -0.610 0.000 1.160 154 L HN 0.695 nan 8.230 nan 0.000 0.494 155 Q N 4.160 123.651 119.800 -0.515 0.000 2.466 155 Q HA 0.182 4.519 4.340 -0.004 0.000 0.242 155 Q C -0.517 175.367 176.000 -0.193 0.000 1.046 155 Q CA -0.632 54.864 55.803 -0.512 0.000 0.841 155 Q CB 0.680 28.879 28.738 -0.900 0.000 1.193 155 Q HN 0.719 nan 8.270 nan 0.000 0.508 156 N N 1.049 119.654 118.700 -0.157 0.000 2.365 156 N HA -0.054 4.683 4.740 -0.004 0.000 0.265 156 N C 0.922 176.404 175.510 -0.047 0.000 1.288 156 N CA 1.882 54.888 53.050 -0.073 0.000 0.869 156 N CB 0.341 38.767 38.487 -0.101 0.000 1.071 156 N HN 0.806 nan 8.380 nan 0.000 0.480 157 G N 2.107 110.908 108.800 0.002 0.000 2.155 157 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.257 157 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.257 157 G C -0.164 174.741 174.900 0.009 0.000 0.983 157 G CA 0.276 45.380 45.100 0.005 0.000 0.676 157 G HN 0.615 nan 8.290 nan 0.000 0.528 158 K N 1.168 121.585 120.400 0.028 0.000 2.164 158 K HA 0.389 4.707 4.320 -0.004 0.000 0.258 158 K C 0.725 177.370 176.600 0.075 0.000 0.951 158 K CA -0.498 55.823 56.287 0.056 0.000 0.844 158 K CB 1.398 33.926 32.500 0.046 0.000 1.099 158 K HN 0.707 nan 8.250 nan 0.000 0.435 159 E N 0.798 121.012 120.200 0.024 0.000 2.383 159 E HA 0.463 4.810 4.350 -0.004 0.000 0.264 159 E C -0.694 175.832 176.600 -0.123 0.000 1.050 159 E CA -0.759 55.600 56.400 -0.068 0.000 0.896 159 E CB 0.915 30.589 29.700 -0.042 0.000 0.982 159 E HN 0.457 nan 8.360 nan 0.000 0.424 160 A N 3.041 125.634 122.820 -0.378 0.000 2.401 160 A HA 0.454 4.771 4.320 -0.004 0.000 0.310 160 A C -1.090 176.249 177.584 -0.409 0.000 1.075 160 A CA -1.093 50.612 52.037 -0.554 0.000 0.746 160 A CB 1.211 19.606 19.000 -1.009 0.000 1.277 160 A HN 0.629 nan 8.150 nan 0.000 0.425 161 N N 0.495 119.014 118.700 -0.301 0.000 2.400 161 N HA 0.525 5.262 4.740 -0.004 0.000 0.288 161 N C -1.079 174.266 175.510 -0.276 0.000 1.024 161 N CA -0.293 52.622 53.050 -0.225 0.000 0.894 161 N CB 2.036 40.436 38.487 -0.145 0.000 1.173 161 N HN 0.716 nan 8.380 nan 0.000 0.487 162 V N 1.355 121.030 119.914 -0.399 0.000 2.841 162 V HA 0.671 4.789 4.120 -0.004 0.000 0.310 162 V C -1.184 174.586 176.094 -0.540 0.000 1.090 162 V CA -0.499 61.540 62.300 -0.435 0.000 0.930 162 V CB 1.948 33.532 31.823 -0.397 0.000 1.014 162 V HN 0.283 nan 8.190 nan 0.000 0.425 163 V N 6.739 126.474 119.914 -0.300 0.000 2.769 163 V HA 0.674 4.792 4.120 -0.004 0.000 0.312 163 V C -0.377 175.633 176.094 -0.139 0.000 1.061 163 V CA -0.532 61.639 62.300 -0.216 0.000 0.931 163 V CB 1.933 33.677 31.823 -0.132 0.000 1.010 163 V HN 0.855 nan 8.190 nan 0.000 0.433 164 I N 2.507 123.017 120.570 -0.100 0.000 2.607 164 I HA 0.785 4.952 4.170 -0.004 0.000 0.290 164 I C -0.285 175.812 176.117 -0.034 0.000 1.129 164 I CA -0.442 60.842 61.300 -0.027 0.000 1.042 164 I CB 2.140 40.151 38.000 0.017 0.000 1.242 164 I HN 0.764 nan 8.210 nan 0.000 0.421 165 A N 5.334 128.117 122.820 -0.063 0.000 2.532 165 A HA 0.924 5.242 4.320 -0.004 0.000 0.290 165 A C -1.919 175.539 177.584 -0.210 0.000 1.143 165 A CA -0.488 51.474 52.037 -0.124 0.000 0.728 165 A CB 2.160 21.102 19.000 -0.097 0.000 1.317 165 A HN 0.592 nan 8.150 nan 0.000 0.414 166 F N 0.798 120.448 119.950 -0.499 0.000 2.596 166 F HA 0.632 5.157 4.527 -0.003 0.000 0.311 166 F C -1.171 174.449 175.800 -0.301 0.000 1.116 166 F CA -0.493 57.219 58.000 -0.480 0.000 0.957 166 F CB 1.849 40.343 39.000 -0.844 0.000 1.250 166 F HN 0.583 nan 8.300 nan 0.000 0.444 167 N N 3.975 122.042 118.700 -1.055 0.000 2.442 167 N HA 0.557 5.295 4.740 -0.004 0.000 0.274 167 N C 0.151 175.079 175.510 -0.970 0.000 1.002 167 N CA 0.148 52.758 53.050 -0.733 0.000 0.910 167 N CB 2.048 40.281 38.487 -0.423 0.000 1.244 167 N HN 0.773 nan 8.380 nan 0.000 0.492 168 A N 3.282 125.831 122.820 -0.452 0.000 2.015 168 A HA 0.038 4.355 4.320 -0.004 0.000 0.219 168 A C 1.982 179.484 177.584 -0.136 0.000 1.163 168 A CA 1.627 53.579 52.037 -0.142 0.000 0.646 168 A CB -0.777 18.307 19.000 0.139 0.000 0.806 168 A HN 0.747 nan 8.150 nan 0.000 0.448 169 A N -0.346 122.383 122.820 -0.152 0.000 1.898 169 A HA -0.056 4.262 4.320 -0.004 0.000 0.216 169 A C 2.246 179.759 177.584 -0.118 0.000 1.181 169 A CA 2.228 54.204 52.037 -0.101 0.000 0.620 169 A CB -0.912 18.034 19.000 -0.090 0.000 0.819 169 A HN 0.817 nan 8.150 nan 0.000 0.442 170 T N -4.194 110.249 114.554 -0.184 0.000 3.092 170 T HA 0.178 4.526 4.350 -0.004 0.000 0.258 170 T C 0.371 174.961 174.700 -0.183 0.000 1.031 170 T CA 0.470 62.476 62.100 -0.156 0.000 0.925 170 T CB -0.920 67.856 68.868 -0.153 0.000 1.036 170 T HN 0.590 nan 8.240 nan 0.000 0.544 171 N N 0.144 118.693 118.700 -0.252 0.000 2.666 171 N HA -0.136 4.601 4.740 -0.004 0.000 0.248 171 N C -0.645 174.748 175.510 -0.194 0.000 1.118 171 N CA 0.136 53.077 53.050 -0.182 0.000 0.722 171 N CB -1.149 37.369 38.487 0.052 0.000 1.050 171 N HN 0.356 nan 8.380 nan 0.000 0.550 172 V N 1.300 120.995 119.914 -0.364 0.000 2.481 172 V HA 0.340 4.457 4.120 -0.004 0.000 0.286 172 V C 0.263 176.237 176.094 -0.200 0.000 1.042 172 V CA -0.520 61.664 62.300 -0.194 0.000 0.928 172 V CB 1.859 33.587 31.823 -0.158 0.000 0.986 172 V HN 0.129 nan 8.190 nan 0.000 0.462 173 L N 5.220 126.452 121.223 0.015 0.000 2.305 173 L HA 0.637 4.975 4.340 -0.004 0.000 0.284 173 L C -0.308 176.572 176.870 0.016 0.000 1.013 173 L CA 0.183 55.080 54.840 0.096 0.000 0.819 173 L CB 1.648 43.833 42.059 0.210 0.000 1.227 173 L HN 0.734 nan 8.230 nan 0.000 0.417 174 T N 4.236 118.780 114.554 -0.017 0.000 2.829 174 T HA 0.638 4.985 4.350 -0.004 0.000 0.280 174 T C -0.415 174.282 174.700 -0.006 0.000 0.999 174 T CA -0.460 61.627 62.100 -0.022 0.000 0.983 174 T CB 2.343 71.182 68.868 -0.048 0.000 0.968 174 T HN 0.354 nan 8.240 nan 0.000 0.446 175 V N 2.419 122.333 119.914 -0.000 0.000 2.531 175 V HA 0.735 4.853 4.120 -0.004 0.000 0.301 175 V C -0.197 175.895 176.094 -0.002 0.000 1.034 175 V CA -0.712 61.595 62.300 0.011 0.000 0.865 175 V CB 1.860 33.685 31.823 0.003 0.000 0.995 175 V HN 0.968 nan 8.190 nan 0.000 0.424 176 S N 5.637 121.331 115.700 -0.009 0.000 2.513 176 S HA 0.868 5.335 4.470 -0.004 0.000 0.299 176 S C -1.300 173.289 174.600 -0.018 0.000 1.087 176 S CA -0.552 57.636 58.200 -0.019 0.000 1.012 176 S CB 1.575 64.749 63.200 -0.042 0.000 1.044 176 S HN 0.757 nan 8.310 nan 0.000 0.485 177 L N 3.865 125.082 121.223 -0.010 0.000 2.464 177 L HA 0.782 5.120 4.340 -0.004 0.000 0.266 177 L C -1.077 175.752 176.870 -0.068 0.000 0.965 177 L CA -0.037 54.776 54.840 -0.046 0.000 0.833 177 L CB 2.201 44.268 42.059 0.014 0.000 1.296 177 L HN 0.889 nan 8.230 nan 0.000 0.405 178 T N 1.776 116.246 114.554 -0.140 0.000 3.011 178 T HA 0.433 4.781 4.350 -0.004 0.000 0.303 178 T C -1.196 173.430 174.700 -0.125 0.000 0.997 178 T CA -0.308 61.749 62.100 -0.071 0.000 1.007 178 T CB 0.538 69.395 68.868 -0.019 0.000 1.017 178 T HN 0.370 nan 8.240 nan 0.000 0.443 179 Y N 4.917 125.233 120.300 0.027 0.000 2.436 179 Y HA 0.416 4.963 4.550 -0.005 0.000 0.336 179 Y C -1.378 174.518 175.900 -0.007 0.000 1.049 179 Y CA -1.185 56.915 58.100 -0.000 0.000 1.294 179 Y CB 0.223 38.692 38.460 0.016 0.000 1.179 179 Y HN 0.617 nan 8.280 nan 0.000 0.520 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.139 63.100 0.065 0.000 0.800 180 P CB 0.000 31.717 31.700 0.028 0.000 0.726