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 2gjz_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFSLT NYGVDWVRQP PGKGLEWVGV DATA SEQUENCE IWSGGSTNYN SALMSRLSIS KDNSKSQVFL KLQTDDTAVY YcAKHWGGYM DATA SEQUENCE DHWGQGTTVT VSSAKTTPPS VYPLAPGCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcSV AHPASSTTVD KKLXXEPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 1 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 2 V N 3.147 122.973 119.914 -0.147 0.000 2.406 2 V HA 0.304 4.366 4.120 -0.098 0.000 0.272 2 V C -0.213 175.755 176.094 -0.210 0.000 1.043 2 V CA 0.036 62.215 62.300 -0.200 0.000 0.915 2 V CB 1.173 32.663 31.823 -0.556 0.000 0.988 2 V HN 0.628 nan 8.190 nan 0.000 0.466 3 Q N 4.968 124.762 119.800 -0.009 0.000 2.397 3 Q HA 0.748 5.029 4.340 -0.098 0.000 0.275 3 Q C -1.587 174.452 176.000 0.066 0.000 1.090 3 Q CA -0.838 54.971 55.803 0.009 0.000 0.809 3 Q CB 3.125 31.864 28.738 0.003 0.000 1.362 3 Q HN 0.545 nan 8.270 nan 0.000 0.431 4 L N 1.327 122.583 121.223 0.055 0.000 2.408 4 L HA 0.601 4.883 4.340 -0.098 0.000 0.268 4 L C -0.804 176.081 176.870 0.024 0.000 0.986 4 L CA -0.494 54.364 54.840 0.030 0.000 0.820 4 L CB 2.156 44.231 42.059 0.026 0.000 1.303 4 L HN 0.387 nan 8.230 nan 0.000 0.411 5 K N 2.105 122.503 120.400 -0.002 0.000 2.652 5 K HA 0.405 4.666 4.320 -0.098 0.000 0.249 5 K C -1.454 175.161 176.600 0.025 0.000 0.986 5 K CA -0.661 55.638 56.287 0.020 0.000 0.867 5 K CB 1.846 34.354 32.500 0.014 0.000 1.201 5 K HN 0.473 nan 8.250 nan 0.000 0.450 6 E N 1.132 121.369 120.200 0.062 0.000 2.227 6 E HA 0.242 4.533 4.350 -0.098 0.000 0.282 6 E C -0.917 175.739 176.600 0.094 0.000 1.015 6 E CA -0.405 56.065 56.400 0.116 0.000 0.823 6 E CB 1.429 31.242 29.700 0.188 0.000 1.081 6 E HN 0.369 nan 8.360 nan 0.000 0.396 7 S N 1.029 116.787 115.700 0.097 0.000 2.473 7 S HA 0.872 5.283 4.470 -0.098 0.000 0.307 7 S C -0.018 174.619 174.600 0.062 0.000 1.094 7 S CA -0.942 57.298 58.200 0.067 0.000 1.070 7 S CB 1.863 65.095 63.200 0.053 0.000 1.019 7 S HN 0.582 nan 8.310 nan 0.000 0.480 8 G N 1.142 109.962 108.800 0.033 0.000 2.949 8 G HA2 0.699 4.600 3.960 -0.098 0.000 0.285 8 G HA3 0.699 4.600 3.960 -0.098 0.000 0.285 8 G C -2.135 172.760 174.900 -0.009 0.000 1.395 8 G CA -1.332 43.767 45.100 -0.001 0.000 0.901 8 G HN 0.519 nan 8.290 nan 0.000 0.519 9 P HA 0.152 nan 4.420 nan 0.000 0.221 9 P C 1.412 178.706 177.300 -0.010 0.000 1.155 9 P CA 1.638 64.725 63.100 -0.020 0.000 0.812 9 P CB 0.479 32.159 31.700 -0.032 0.000 0.801 10 G N 0.440 109.236 108.800 -0.006 0.000 4.933 10 G HA2 -0.246 3.655 3.960 -0.098 0.000 0.285 10 G HA3 -0.246 3.655 3.960 -0.098 0.000 0.285 10 G C -0.509 174.406 174.900 0.024 0.000 1.596 10 G CA 0.036 45.139 45.100 0.005 0.000 1.081 10 G HN 0.580 nan 8.290 nan 0.000 0.710 11 L N 1.502 122.741 121.223 0.027 0.000 2.309 11 L HA 0.841 5.122 4.340 -0.098 0.000 0.282 11 L C -0.176 176.726 176.870 0.053 0.000 1.036 11 L CA -0.883 53.998 54.840 0.069 0.000 0.806 11 L CB 1.928 44.039 42.059 0.086 0.000 1.220 11 L HN 0.722 nan 8.230 nan 0.000 0.429 12 V N 4.212 124.163 119.914 0.062 0.000 2.888 12 V HA 0.753 4.814 4.120 -0.098 0.000 0.309 12 V C 0.012 176.128 176.094 0.036 0.000 1.114 12 V CA -0.609 61.709 62.300 0.030 0.000 0.940 12 V CB 1.679 33.497 31.823 -0.009 0.000 1.021 12 V HN 1.054 nan 8.190 nan 0.000 0.426 13 A N 5.430 128.262 122.820 0.021 0.000 2.425 13 A HA 0.557 4.818 4.320 -0.098 0.000 0.249 13 A C -1.735 175.846 177.584 -0.005 0.000 1.084 13 A CA -1.120 50.923 52.037 0.010 0.000 0.781 13 A CB 0.075 19.078 19.000 0.004 0.000 1.019 13 A HN 0.676 nan 8.150 nan 0.000 0.490 14 P HA 0.038 nan 4.420 nan 0.000 0.261 14 P C 0.214 177.503 177.300 -0.019 0.000 1.650 14 P CA 0.873 63.963 63.100 -0.016 0.000 0.846 14 P CB -0.283 31.403 31.700 -0.024 0.000 1.758 15 S N -3.917 111.770 115.700 -0.021 0.000 2.631 15 S HA 0.076 4.487 4.470 -0.098 0.000 0.248 15 S C 0.568 175.151 174.600 -0.029 0.000 0.949 15 S CA -0.526 57.660 58.200 -0.024 0.000 1.470 15 S CB -0.249 62.938 63.200 -0.021 0.000 1.248 15 S HN -0.064 nan 8.310 nan 0.000 0.662 16 Q N 1.646 121.428 119.800 -0.029 0.000 2.247 16 Q HA 0.578 4.859 4.340 -0.098 0.000 0.184 16 Q C -0.239 175.731 176.000 -0.050 0.000 1.067 16 Q CA -0.071 55.711 55.803 -0.035 0.000 1.115 16 Q CB 0.411 29.131 28.738 -0.030 0.000 1.147 16 Q HN 0.327 nan 8.270 nan 0.000 0.599 17 S N 0.004 115.668 115.700 -0.060 0.000 2.549 17 S HA 0.544 4.955 4.470 -0.098 0.000 0.297 17 S C -0.926 173.614 174.600 -0.100 0.000 1.115 17 S CA -0.621 57.529 58.200 -0.083 0.000 1.059 17 S CB 0.921 64.070 63.200 -0.085 0.000 1.046 17 S HN 0.354 nan 8.310 nan 0.000 0.506 18 L N 3.282 124.422 121.223 -0.139 0.000 2.322 18 L HA 0.762 5.043 4.340 -0.098 0.000 0.281 18 L C -0.670 176.077 176.870 -0.204 0.000 1.014 18 L CA -0.037 54.694 54.840 -0.182 0.000 0.815 18 L CB 1.655 43.562 42.059 -0.253 0.000 1.247 18 L HN 0.624 nan 8.230 nan 0.000 0.421 19 S N 5.347 120.941 115.700 -0.177 0.000 2.733 19 S HA 0.719 5.130 4.470 -0.098 0.000 0.294 19 S C -0.720 173.801 174.600 -0.132 0.000 1.149 19 S CA -0.635 57.471 58.200 -0.157 0.000 1.034 19 S CB 0.473 63.612 63.200 -0.101 0.000 1.015 19 S HN 0.529 nan 8.310 nan 0.000 0.486 20 I N 3.312 123.765 120.570 -0.195 0.000 2.378 20 I HA 0.437 4.548 4.170 -0.098 0.000 0.291 20 I C 0.452 176.609 176.117 0.067 0.000 0.992 20 I CA -0.649 60.581 61.300 -0.116 0.000 1.154 20 I CB 2.144 39.977 38.000 -0.279 0.000 1.315 20 I HN 0.782 nan 8.210 nan 0.000 0.448 21 T N 2.394 117.058 114.554 0.182 0.000 2.837 21 T HA 0.403 4.694 4.350 -0.098 0.000 0.285 21 T C -0.554 174.257 174.700 0.184 0.000 0.984 21 T CA -0.667 61.542 62.100 0.182 0.000 1.049 21 T CB 1.451 70.433 68.868 0.190 0.000 0.947 21 T HN 0.707 nan 8.240 nan 0.000 0.472 22 c N 5.715 124.381 118.600 0.109 0.000 2.321 22 c HA 0.719 5.230 4.570 -0.098 0.000 0.323 22 c C 0.659 174.666 174.090 -0.138 0.000 1.191 22 c CA -0.251 56.074 56.329 -0.006 0.000 1.455 22 c CB -0.776 41.618 42.510 -0.193 0.000 2.083 22 c HN 1.172 nan 8.230 nan 0.000 0.442 23 T N 3.274 117.766 114.554 -0.103 0.000 2.889 23 T HA 0.652 4.943 4.350 -0.098 0.000 0.291 23 T C -0.386 174.232 174.700 -0.137 0.000 0.995 23 T CA -0.469 61.553 62.100 -0.129 0.000 1.092 23 T CB 1.257 70.078 68.868 -0.079 0.000 0.954 23 T HN 0.575 nan 8.240 nan 0.000 0.506 24 V N 2.442 122.237 119.914 -0.197 0.000 2.628 24 V HA 0.747 4.809 4.120 -0.098 0.000 0.306 24 V C 0.000 175.945 176.094 -0.248 0.000 1.045 24 V CA -0.642 61.494 62.300 -0.274 0.000 0.905 24 V CB 2.084 33.589 31.823 -0.529 0.000 0.997 24 V HN 1.136 nan 8.190 nan 0.000 0.436 25 S N 2.219 117.817 115.700 -0.170 0.000 2.541 25 S HA 0.680 5.091 4.470 -0.098 0.000 0.280 25 S C 0.540 175.149 174.600 0.014 0.000 1.112 25 S CA 0.488 58.634 58.200 -0.090 0.000 0.925 25 S CB 1.491 64.668 63.200 -0.038 0.000 1.067 25 S HN 1.904 nan 8.310 nan 0.000 0.479 26 G N 2.233 111.049 108.800 0.026 0.000 2.176 26 G HA2 -0.164 3.737 3.960 -0.098 0.000 0.253 26 G HA3 -0.164 3.737 3.960 -0.098 0.000 0.253 26 G C -0.147 174.920 174.900 0.278 0.000 0.979 26 G CA 0.720 45.895 45.100 0.125 0.000 0.641 26 G HN 1.747 nan 8.290 nan 0.000 0.530 27 F N -1.067 118.897 119.950 0.023 0.000 2.719 27 F HA 0.818 5.286 4.527 -0.098 0.000 0.309 27 F C -0.539 175.308 175.800 0.078 0.000 1.138 27 F CA -1.086 56.971 58.000 0.096 0.000 0.943 27 F CB 0.994 40.110 39.000 0.194 0.000 1.304 27 F HN 0.372 nan 8.300 nan 0.000 0.445 28 S N 1.320 117.089 115.700 0.114 0.000 2.541 28 S HA 0.542 4.953 4.470 -0.098 0.000 0.283 28 S C 0.464 175.064 174.600 0.001 0.000 1.196 28 S CA -0.792 57.382 58.200 -0.043 0.000 1.062 28 S CB 0.916 64.109 63.200 -0.012 0.000 1.009 28 S HN 0.786 nan 8.310 nan 0.000 0.502 29 L N 3.479 124.654 121.223 -0.081 0.000 2.599 29 L HA 0.056 4.338 4.340 -0.098 0.000 0.230 29 L C 2.228 179.120 176.870 0.037 0.000 1.141 29 L CA 0.740 55.577 54.840 -0.006 0.000 0.877 29 L CB -0.684 41.338 42.059 -0.062 0.000 1.009 29 L HN 0.837 nan 8.230 nan 0.000 0.447 30 T N -5.266 109.293 114.554 0.007 0.000 3.067 30 T HA 0.047 4.338 4.350 -0.098 0.000 0.257 30 T C 1.518 176.201 174.700 -0.028 0.000 1.105 30 T CA 0.277 62.382 62.100 0.008 0.000 1.104 30 T CB -0.003 68.863 68.868 -0.003 0.000 0.925 30 T HN 0.189 nan 8.240 nan 0.000 0.498 31 N N 0.304 118.937 118.700 -0.111 0.000 2.368 31 N HA 0.179 4.860 4.740 -0.098 0.000 0.178 31 N C -0.528 174.740 175.510 -0.405 0.000 1.021 31 N CA 0.605 53.435 53.050 -0.365 0.000 0.875 31 N CB 0.103 38.170 38.487 -0.701 0.000 1.020 31 N HN 0.442 nan 8.380 nan 0.000 0.433 32 Y N -0.327 120.083 120.300 0.183 0.000 2.562 32 Y HA 0.666 5.157 4.550 -0.098 0.000 0.343 32 Y C 0.947 176.956 175.900 0.181 0.000 1.025 32 Y CA -1.564 56.646 58.100 0.183 0.000 1.082 32 Y CB 0.996 39.555 38.460 0.165 0.000 1.264 32 Y HN -0.164 nan 8.280 nan 0.000 0.478 33 G N 0.152 109.167 108.800 0.360 0.000 2.437 33 G HA2 0.553 4.454 3.960 -0.098 0.000 0.319 33 G HA3 0.553 4.454 3.960 -0.098 0.000 0.319 33 G C -1.591 173.130 174.900 -0.298 0.000 1.158 33 G CA -0.635 44.530 45.100 0.109 0.000 0.899 33 G HN 0.426 nan 8.290 nan 0.000 0.502 34 V N 1.654 121.336 119.914 -0.386 0.000 2.483 34 V HA 0.289 4.350 4.120 -0.098 0.000 0.297 34 V C -1.049 174.744 176.094 -0.502 0.000 1.027 34 V CA -0.872 61.159 62.300 -0.448 0.000 0.855 34 V CB 1.769 33.419 31.823 -0.287 0.000 0.995 34 V HN 0.682 nan 8.190 nan 0.000 0.424 35 D N 3.121 123.190 120.400 -0.551 0.000 2.210 35 D HA 0.356 4.937 4.640 -0.098 0.000 0.249 35 D C -0.736 175.328 176.300 -0.393 0.000 1.062 35 D CA -0.010 53.812 54.000 -0.297 0.000 0.891 35 D CB 1.606 42.356 40.800 -0.082 0.000 1.186 35 D HN 0.420 nan 8.370 nan 0.000 0.432 36 W N 1.158 122.325 121.300 -0.221 0.000 2.469 36 W HA 0.495 5.096 4.660 -0.098 0.000 0.320 36 W C -0.362 176.060 176.519 -0.160 0.000 1.086 36 W CA -0.580 56.680 57.345 -0.143 0.000 1.211 36 W CB 1.254 30.654 29.460 -0.100 0.000 1.298 36 W HN -0.067 nan 8.180 nan 0.000 0.525 37 V N 4.101 124.170 119.914 0.257 0.000 2.823 37 V HA 0.632 4.693 4.120 -0.098 0.000 0.312 37 V C -0.227 176.051 176.094 0.307 0.000 1.072 37 V CA -1.294 61.171 62.300 0.275 0.000 0.937 37 V CB 2.011 34.076 31.823 0.404 0.000 1.013 37 V HN 0.600 nan 8.190 nan 0.000 0.430 38 R N 3.004 123.584 120.500 0.134 0.000 2.867 38 R HA 0.819 5.101 4.340 -0.098 0.000 0.268 38 R C -1.243 175.050 176.300 -0.011 0.000 1.014 38 R CA -0.894 55.135 56.100 -0.119 0.000 0.946 38 R CB 2.280 32.194 30.300 -0.644 0.000 1.208 38 R HN 0.647 nan 8.270 nan 0.000 0.477 39 Q N 2.134 121.890 119.800 -0.073 0.000 2.350 39 Q HA 0.405 4.687 4.340 -0.098 0.000 0.255 39 Q C -2.654 173.325 176.000 -0.035 0.000 0.951 39 Q CA -2.050 53.763 55.803 0.016 0.000 0.751 39 Q CB 2.541 31.363 28.738 0.140 0.000 1.296 39 Q HN 0.460 nan 8.270 nan 0.000 0.453 40 P HA 0.166 nan 4.420 nan 0.000 0.272 40 P C -2.573 174.744 177.300 0.028 0.000 1.223 40 P CA -1.146 61.953 63.100 -0.001 0.000 0.784 40 P CB 0.035 31.742 31.700 0.012 0.000 0.923 41 P HA -0.015 nan 4.420 nan 0.000 0.256 41 P C 0.972 178.304 177.300 0.054 0.000 1.173 41 P CA 1.608 64.743 63.100 0.059 0.000 0.768 41 P CB -0.417 31.334 31.700 0.086 0.000 0.758 42 G N 2.103 110.933 108.800 0.049 0.000 2.153 42 G HA2 -0.279 3.622 3.960 -0.098 0.000 0.252 42 G HA3 -0.279 3.622 3.960 -0.098 0.000 0.252 42 G C 0.130 175.054 174.900 0.039 0.000 0.994 42 G CA 0.087 45.214 45.100 0.045 0.000 0.698 42 G HN 0.524 nan 8.290 nan 0.000 0.521 43 K N -0.466 119.957 120.400 0.037 0.000 2.313 43 K HA 0.637 4.898 4.320 -0.098 0.000 0.235 43 K C 1.058 177.679 176.600 0.036 0.000 1.035 43 K CA -0.456 55.852 56.287 0.035 0.000 0.868 43 K CB 1.374 33.895 32.500 0.034 0.000 1.232 43 K HN 0.227 nan 8.250 nan 0.000 0.459 44 G N 0.488 109.310 108.800 0.037 0.000 2.651 44 G HA2 0.251 4.152 3.960 -0.098 0.000 0.260 44 G HA3 0.251 4.152 3.960 -0.098 0.000 0.260 44 G C -0.252 174.682 174.900 0.056 0.000 1.216 44 G CA -0.633 44.491 45.100 0.040 0.000 0.913 44 G HN 0.351 nan 8.290 nan 0.000 0.535 45 L N -0.079 121.184 121.223 0.067 0.000 2.397 45 L HA 0.303 4.584 4.340 -0.098 0.000 0.271 45 L C 0.418 177.370 176.870 0.137 0.000 1.148 45 L CA 0.149 55.055 54.840 0.109 0.000 0.825 45 L CB 0.778 42.908 42.059 0.118 0.000 1.117 45 L HN 0.498 nan 8.230 nan 0.000 0.456 46 E N 1.309 121.602 120.200 0.154 0.000 2.210 46 E HA 0.171 4.462 4.350 -0.098 0.000 0.266 46 E C -1.505 175.248 176.600 0.255 0.000 0.883 46 E CA -0.704 55.803 56.400 0.179 0.000 0.761 46 E CB 1.874 31.641 29.700 0.111 0.000 1.156 46 E HN 0.415 nan 8.360 nan 0.000 0.412 47 W N 4.467 125.841 121.300 0.124 0.000 2.311 47 W HA 0.211 4.812 4.660 -0.098 0.000 0.310 47 W C -0.127 176.482 176.519 0.149 0.000 1.274 47 W CA -0.153 57.276 57.345 0.139 0.000 1.215 47 W CB 0.703 30.235 29.460 0.120 0.000 1.227 47 W HN 0.351 nan 8.180 nan 0.000 0.523 48 V N 5.554 125.197 119.914 -0.451 0.000 2.581 48 V HA 0.462 4.523 4.120 -0.098 0.000 0.240 48 V C 1.087 176.668 176.094 -0.855 0.000 1.054 48 V CA 1.179 63.232 62.300 -0.411 0.000 1.076 48 V CB -0.565 31.189 31.823 -0.116 0.000 0.748 48 V HN 0.804 nan 8.190 nan 0.000 0.474 49 G N -1.267 106.703 108.800 -1.384 0.000 2.356 49 G HA2 0.479 4.380 3.960 -0.098 0.000 0.294 49 G HA3 0.479 4.380 3.960 -0.098 0.000 0.294 49 G C -2.242 172.397 174.900 -0.434 0.000 1.423 49 G CA 0.186 44.708 45.100 -0.964 0.000 0.806 49 G HN 0.159 nan 8.290 nan 0.000 0.527 50 V N 0.190 120.099 119.914 -0.009 0.000 2.841 50 V HA 0.824 4.885 4.120 -0.098 0.000 0.310 50 V C -1.148 174.878 176.094 -0.112 0.000 1.090 50 V CA -0.969 61.308 62.300 -0.039 0.000 0.930 50 V CB 1.732 33.487 31.823 -0.114 0.000 1.014 50 V HN 1.046 nan 8.190 nan 0.000 0.425 51 I N 5.924 126.419 120.570 -0.125 0.000 2.362 51 I HA 0.549 4.661 4.170 -0.098 0.000 0.289 51 I C -0.713 175.345 176.117 -0.098 0.000 0.994 51 I CA -0.330 60.942 61.300 -0.046 0.000 1.158 51 I CB 0.954 39.014 38.000 0.101 0.000 1.315 51 I HN 0.764 nan 8.210 nan 0.000 0.451 52 W N 4.921 126.314 121.300 0.154 0.000 2.161 52 W HA 0.226 4.828 4.660 -0.097 0.000 0.344 52 W C 1.868 178.460 176.519 0.122 0.000 1.262 52 W CA 0.072 57.514 57.345 0.160 0.000 1.270 52 W CB 0.613 30.158 29.460 0.142 0.000 1.126 52 W HN 0.648 nan 8.180 nan 0.000 0.598 53 S N 0.085 116.018 115.700 0.388 0.000 2.400 53 S HA -0.167 4.245 4.470 -0.098 0.000 0.232 53 S C 1.958 176.670 174.600 0.185 0.000 1.025 53 S CA 1.232 59.569 58.200 0.228 0.000 0.993 53 S CB -1.200 62.108 63.200 0.180 0.000 0.808 53 S HN 0.749 nan 8.310 nan 0.000 0.478 54 G N 1.646 110.575 108.800 0.214 0.000 2.514 54 G HA2 0.214 4.115 3.960 -0.098 0.000 0.217 54 G HA3 0.214 4.115 3.960 -0.098 0.000 0.217 54 G C 1.156 176.145 174.900 0.148 0.000 1.198 54 G CA 0.953 46.142 45.100 0.149 0.000 0.780 54 G HN 1.621 nan 8.290 nan 0.000 0.565 55 G N -1.748 107.175 108.800 0.204 0.000 2.559 55 G HA2 0.055 3.957 3.960 -0.098 0.000 0.202 55 G HA3 0.055 3.957 3.960 -0.098 0.000 0.202 55 G C 0.386 175.402 174.900 0.193 0.000 0.992 55 G CA 0.706 45.910 45.100 0.174 0.000 0.764 55 G HN 1.373 nan 8.290 nan 0.000 0.525 56 S N 0.317 116.171 115.700 0.258 0.000 2.672 56 S HA 0.820 5.231 4.470 -0.098 0.000 0.276 56 S C 0.104 174.925 174.600 0.368 0.000 1.207 56 S CA 0.441 58.799 58.200 0.263 0.000 1.002 56 S CB 1.976 65.303 63.200 0.212 0.000 0.998 56 S HN 1.364 nan 8.310 nan 0.000 0.542 57 T N -0.947 113.727 114.554 0.200 0.000 2.906 57 T HA 0.685 4.977 4.350 -0.098 0.000 0.295 57 T C -1.212 173.425 174.700 -0.104 0.000 1.061 57 T CA -0.938 61.173 62.100 0.019 0.000 1.000 57 T CB 0.956 69.743 68.868 -0.136 0.000 1.103 57 T HN 0.673 nan 8.240 nan 0.000 0.486 58 N N 0.442 119.079 118.700 -0.105 0.000 2.249 58 N HA 0.613 5.294 4.740 -0.098 0.000 0.296 58 N C -1.841 173.671 175.510 0.005 0.000 1.051 58 N CA -0.711 52.337 53.050 -0.004 0.000 0.815 58 N CB 1.556 40.292 38.487 0.415 0.000 1.487 58 N HN 0.565 nan 8.380 nan 0.000 0.475 59 Y N -0.063 120.371 120.300 0.224 0.000 2.468 59 Y HA 0.407 4.898 4.550 -0.098 0.000 0.342 59 Y C 0.504 176.525 175.900 0.201 0.000 1.021 59 Y CA -1.427 56.709 58.100 0.060 0.000 1.079 59 Y CB 0.746 39.220 38.460 0.024 0.000 1.226 59 Y HN 0.472 nan 8.280 nan 0.000 0.460 60 N N 0.946 119.793 118.700 0.245 0.000 2.356 60 N HA -0.103 4.578 4.740 -0.098 0.000 0.252 60 N C 0.717 176.376 175.510 0.247 0.000 1.241 60 N CA 0.876 54.115 53.050 0.314 0.000 0.861 60 N CB 1.016 39.593 38.487 0.151 0.000 1.075 60 N HN 0.752 nan 8.380 nan 0.000 0.461 61 S N 3.475 119.318 115.700 0.238 0.000 2.365 61 S HA -0.191 4.220 4.470 -0.098 0.000 0.225 61 S C 1.816 176.491 174.600 0.125 0.000 1.039 61 S CA 1.705 60.007 58.200 0.170 0.000 1.033 61 S CB -0.409 62.877 63.200 0.143 0.000 0.887 61 S HN 0.812 nan 8.310 nan 0.000 0.447 62 A N 0.586 123.474 122.820 0.113 0.000 1.930 62 A HA 0.089 4.350 4.320 -0.098 0.000 0.217 62 A C 1.859 179.478 177.584 0.059 0.000 1.175 62 A CA 1.084 53.168 52.037 0.079 0.000 0.627 62 A CB -0.385 18.660 19.000 0.074 0.000 0.815 62 A HN 0.486 nan 8.150 nan 0.000 0.443 63 L N -0.384 120.873 121.223 0.056 0.000 2.640 63 L HA 0.145 4.427 4.340 -0.098 0.000 0.230 63 L C 2.279 179.140 176.870 -0.016 0.000 1.123 63 L CA 0.375 55.220 54.840 0.008 0.000 0.900 63 L CB -0.232 41.818 42.059 -0.015 0.000 1.146 63 L HN 0.604 nan 8.230 nan 0.000 0.484 64 M N -0.780 118.853 119.600 0.056 0.000 2.435 64 M HA -0.103 4.318 4.480 -0.098 0.000 0.262 64 M C 1.710 178.045 176.300 0.058 0.000 1.065 64 M CA 2.064 57.432 55.300 0.113 0.000 1.076 64 M CB -0.450 32.284 32.600 0.223 0.000 1.403 64 M HN 0.239 nan 8.290 nan 0.000 0.454 65 S N -0.327 115.382 115.700 0.016 0.000 2.524 65 S HA 0.239 4.650 4.470 -0.098 0.000 0.215 65 S C 1.591 176.167 174.600 -0.041 0.000 0.986 65 S CA -0.576 57.630 58.200 0.010 0.000 0.911 65 S CB 0.044 63.258 63.200 0.024 0.000 0.805 65 S HN 0.670 nan 8.310 nan 0.000 0.501 66 R N -0.006 120.441 120.500 -0.087 0.000 2.373 66 R HA 0.436 4.717 4.340 -0.098 0.000 0.221 66 R C -0.271 175.912 176.300 -0.196 0.000 0.893 66 R CA -0.106 55.927 56.100 -0.112 0.000 1.049 66 R CB 0.236 30.484 30.300 -0.086 0.000 1.119 66 R HN 0.320 nan 8.270 nan 0.000 0.535 67 L N 2.203 123.237 121.223 -0.314 0.000 2.326 67 L HA 0.251 4.532 4.340 -0.098 0.000 0.278 67 L C -0.000 176.497 176.870 -0.620 0.000 1.092 67 L CA -0.316 54.200 54.840 -0.539 0.000 0.810 67 L CB 1.543 43.099 42.059 -0.839 0.000 1.153 67 L HN 0.066 nan 8.230 nan 0.000 0.439 68 S N 3.601 119.041 115.700 -0.434 0.000 2.541 68 S HA 0.736 5.147 4.470 -0.098 0.000 0.280 68 S C -0.805 173.711 174.600 -0.141 0.000 1.112 68 S CA -0.811 57.249 58.200 -0.233 0.000 0.925 68 S CB 1.904 65.065 63.200 -0.066 0.000 1.067 68 S HN 0.421 nan 8.310 nan 0.000 0.479 69 I N 2.937 123.569 120.570 0.103 0.000 2.447 69 I HA 0.449 4.560 4.170 -0.098 0.000 0.287 69 I C 0.246 176.492 176.117 0.214 0.000 1.023 69 I CA -0.405 60.989 61.300 0.156 0.000 1.083 69 I CB 2.037 40.205 38.000 0.279 0.000 1.245 69 I HN 0.930 nan 8.210 nan 0.000 0.434 70 S N 5.748 121.583 115.700 0.224 0.000 2.786 70 S HA 0.738 5.149 4.470 -0.098 0.000 0.302 70 S C -0.602 174.192 174.600 0.322 0.000 1.080 70 S CA -0.733 57.619 58.200 0.253 0.000 0.925 70 S CB 2.534 65.861 63.200 0.212 0.000 1.325 70 S HN 0.617 nan 8.310 nan 0.000 0.576 71 K N -0.376 120.241 120.400 0.361 0.000 2.636 71 K HA 0.227 4.489 4.320 -0.098 0.000 0.268 71 K C -2.713 174.042 176.600 0.258 0.000 0.958 71 K CA -0.313 56.113 56.287 0.231 0.000 0.875 71 K CB 1.689 34.270 32.500 0.135 0.000 1.382 71 K HN 0.689 nan 8.250 nan 0.000 0.405 72 D N 2.791 123.316 120.400 0.209 0.000 2.462 72 D HA 0.256 4.838 4.640 -0.098 0.000 0.245 72 D C 0.524 176.859 176.300 0.058 0.000 1.122 72 D CA -0.349 53.754 54.000 0.171 0.000 0.864 72 D CB 1.459 42.418 40.800 0.265 0.000 1.098 72 D HN 0.449 nan 8.370 nan 0.000 0.541 73 N N 0.577 119.303 118.700 0.044 0.000 2.120 73 N HA -0.127 4.554 4.740 -0.098 0.000 0.188 73 N C 1.485 176.990 175.510 -0.009 0.000 1.024 73 N CA 0.917 53.971 53.050 0.007 0.000 0.852 73 N CB 0.253 38.751 38.487 0.018 0.000 1.003 73 N HN 0.276 nan 8.380 nan 0.000 0.424 74 S N 0.895 116.602 115.700 0.012 0.000 2.382 74 S HA -0.061 4.351 4.470 -0.098 0.000 0.228 74 S C 1.610 176.208 174.600 -0.003 0.000 1.027 74 S CA 1.122 59.325 58.200 0.006 0.000 0.991 74 S CB -0.093 63.119 63.200 0.020 0.000 0.823 74 S HN 0.356 nan 8.310 nan 0.000 0.469 75 K N 0.875 121.280 120.400 0.007 0.000 2.404 75 K HA 0.290 4.551 4.320 -0.098 0.000 0.194 75 K C 0.164 176.735 176.600 -0.050 0.000 1.023 75 K CA 0.098 56.386 56.287 0.001 0.000 1.094 75 K CB 0.173 32.705 32.500 0.054 0.000 0.841 75 K HN 0.119 nan 8.250 nan 0.000 0.523 76 S N 1.563 117.213 115.700 -0.083 0.000 3.682 76 S HA -0.172 4.239 4.470 -0.098 0.000 0.354 76 S C -0.670 173.813 174.600 -0.195 0.000 1.034 76 S CA 0.756 58.862 58.200 -0.157 0.000 1.084 76 S CB -0.996 62.097 63.200 -0.180 0.000 0.903 76 S HN 0.423 nan 8.310 nan 0.000 0.470 77 Q N -0.260 119.413 119.800 -0.212 0.000 2.365 77 Q HA 0.682 4.963 4.340 -0.098 0.000 0.269 77 Q C -0.677 174.985 176.000 -0.563 0.000 1.061 77 Q CA -0.835 54.729 55.803 -0.397 0.000 0.816 77 Q CB 2.364 30.833 28.738 -0.448 0.000 1.325 77 Q HN 0.207 nan 8.270 nan 0.000 0.446 78 V N 2.669 122.242 119.914 -0.568 0.000 2.540 78 V HA 0.530 4.591 4.120 -0.098 0.000 0.302 78 V C -1.076 174.851 176.094 -0.279 0.000 1.035 78 V CA -0.668 61.441 62.300 -0.319 0.000 0.873 78 V CB 0.956 32.741 31.823 -0.064 0.000 0.992 78 V HN 0.565 nan 8.190 nan 0.000 0.428 79 F N 4.328 124.416 119.950 0.230 0.000 2.480 79 F HA 0.674 5.142 4.527 -0.098 0.000 0.329 79 F C -0.141 175.620 175.800 -0.067 0.000 1.091 79 F CA -0.777 57.280 58.000 0.094 0.000 0.972 79 F CB 1.763 40.774 39.000 0.018 0.000 1.150 79 F HN 0.278 nan 8.300 nan 0.000 0.467 80 L N 4.444 125.542 121.223 -0.210 0.000 2.343 80 L HA 0.528 4.810 4.340 -0.098 0.000 0.278 80 L C -0.999 175.644 176.870 -0.378 0.000 0.996 80 L CA -0.582 53.911 54.840 -0.580 0.000 0.831 80 L CB 0.981 42.165 42.059 -1.457 0.000 1.232 80 L HN 0.521 nan 8.230 nan 0.000 0.413 81 K N 5.624 125.855 120.400 -0.281 0.000 2.156 81 K HA 0.773 5.034 4.320 -0.098 0.000 0.250 81 K C -1.306 175.133 176.600 -0.269 0.000 0.955 81 K CA -0.689 55.458 56.287 -0.233 0.000 0.855 81 K CB 2.518 34.922 32.500 -0.159 0.000 1.101 81 K HN 0.569 nan 8.250 nan 0.000 0.434 82 L N 1.619 122.820 121.223 -0.038 0.000 2.592 82 L HA 0.241 4.522 4.340 -0.098 0.000 0.258 82 L C -0.896 175.966 176.870 -0.014 0.000 0.926 82 L CA -0.611 54.212 54.840 -0.028 0.000 0.885 82 L CB 2.488 44.527 42.059 -0.032 0.000 1.380 82 L HN 0.493 nan 8.230 nan 0.000 0.415 83 Q N -0.259 119.540 119.800 -0.002 0.000 2.215 83 Q HA 0.311 4.592 4.340 -0.098 0.000 0.256 83 Q C 0.832 176.839 176.000 0.012 0.000 0.972 83 Q CA -0.293 55.511 55.803 0.002 0.000 0.889 83 Q CB 2.190 30.932 28.738 0.006 0.000 1.281 83 Q HN 0.631 nan 8.270 nan 0.000 0.456 84 T N 0.471 115.026 114.554 0.003 0.000 2.759 84 T HA -0.202 4.090 4.350 -0.098 0.000 0.269 84 T C 0.528 175.243 174.700 0.024 0.000 1.042 84 T CA 2.314 64.418 62.100 0.005 0.000 1.140 84 T CB -0.225 68.632 68.868 -0.018 0.000 0.864 84 T HN 0.624 nan 8.240 nan 0.000 0.455 85 D N 0.895 121.309 120.400 0.023 0.000 2.265 85 D HA -0.077 4.504 4.640 -0.098 0.000 0.208 85 D C 1.581 177.913 176.300 0.054 0.000 0.977 85 D CA 0.986 55.006 54.000 0.033 0.000 0.871 85 D CB -0.158 40.658 40.800 0.028 0.000 0.925 85 D HN 0.463 nan 8.370 nan 0.000 0.485 86 D N -0.032 120.409 120.400 0.069 0.000 2.371 86 D HA -0.035 4.546 4.640 -0.098 0.000 0.221 86 D C 0.108 176.517 176.300 0.181 0.000 0.986 86 D CA 0.485 54.560 54.000 0.125 0.000 0.899 86 D CB -0.275 40.591 40.800 0.111 0.000 0.902 86 D HN 0.099 nan 8.370 nan 0.000 0.530 87 T N 1.456 116.086 114.554 0.127 0.000 2.831 87 T HA 0.363 4.654 4.350 -0.098 0.000 0.291 87 T C 0.251 175.017 174.700 0.110 0.000 0.981 87 T CA 0.145 62.329 62.100 0.141 0.000 1.174 87 T CB 0.562 69.501 68.868 0.118 0.000 0.929 87 T HN 0.147 nan 8.240 nan 0.000 0.532 88 A N 3.242 126.143 122.820 0.134 0.000 2.586 88 A HA 0.605 4.867 4.320 -0.098 0.000 0.291 88 A C -0.900 176.679 177.584 -0.008 0.000 1.062 88 A CA -0.816 51.195 52.037 -0.043 0.000 0.666 88 A CB 0.960 19.741 19.000 -0.364 0.000 1.281 88 A HN 0.554 nan 8.150 nan 0.000 0.421 89 V N 1.359 121.213 119.914 -0.099 0.000 2.461 89 V HA 0.350 4.411 4.120 -0.098 0.000 0.275 89 V C -1.015 174.917 176.094 -0.270 0.000 1.047 89 V CA 0.222 62.445 62.300 -0.129 0.000 0.955 89 V CB 0.316 32.015 31.823 -0.207 0.000 0.988 89 V HN 0.643 nan 8.190 nan 0.000 0.471 90 Y N 4.627 124.857 120.300 -0.117 0.000 2.331 90 Y HA 0.580 5.071 4.550 -0.098 0.000 0.338 90 Y C -0.251 175.673 175.900 0.040 0.000 0.992 90 Y CA -0.516 57.615 58.100 0.051 0.000 1.121 90 Y CB 1.134 39.663 38.460 0.116 0.000 1.184 90 Y HN 0.523 nan 8.280 nan 0.000 0.469 91 Y N 1.650 122.189 120.300 0.398 0.000 2.487 91 Y HA 0.586 5.077 4.550 -0.098 0.000 0.337 91 Y C 0.111 176.053 175.900 0.071 0.000 1.076 91 Y CA -1.341 56.933 58.100 0.290 0.000 1.115 91 Y CB 1.340 40.053 38.460 0.421 0.000 1.235 91 Y HN 0.647 nan 8.280 nan 0.000 0.468 92 c N 0.557 119.085 118.600 -0.120 0.000 2.435 92 c HA 1.020 5.531 4.570 -0.098 0.000 0.333 92 c C -0.148 173.666 174.090 -0.460 0.000 1.202 92 c CA -0.996 54.939 56.329 -0.656 0.000 1.830 92 c CB 0.379 42.188 42.510 -1.168 0.000 2.326 92 c HN 0.991 nan 8.230 nan 0.000 0.507 93 A N 2.226 124.657 122.820 -0.649 0.000 2.486 93 A HA 0.829 5.090 4.320 -0.098 0.000 0.300 93 A C -0.722 176.524 177.584 -0.564 0.000 1.048 93 A CA -0.711 50.870 52.037 -0.762 0.000 0.696 93 A CB 1.053 19.163 19.000 -1.484 0.000 1.278 93 A HN 1.054 nan 8.150 nan 0.000 0.405 94 K N 1.272 121.416 120.400 -0.426 0.000 2.110 94 K HA 0.596 4.857 4.320 -0.098 0.000 0.263 94 K C -0.709 175.715 176.600 -0.293 0.000 0.975 94 K CA -0.485 55.590 56.287 -0.353 0.000 0.895 94 K CB 0.824 33.085 32.500 -0.398 0.000 1.060 94 K HN 0.784 nan 8.250 nan 0.000 0.448 95 H N 0.726 119.709 119.070 -0.145 0.000 2.683 95 H HA -0.021 4.476 4.556 -0.098 0.000 0.339 95 H C -0.362 174.913 175.328 -0.088 0.000 1.081 95 H CA -0.698 55.310 56.048 -0.067 0.000 1.432 95 H CB 0.708 30.487 29.762 0.028 0.000 1.462 95 H HN 0.772 nan 8.280 nan 0.000 0.557 96 W N 3.415 124.657 121.300 -0.096 0.000 2.494 96 W HA 0.117 4.719 4.660 -0.098 0.000 0.286 96 W C 0.753 177.189 176.519 -0.139 0.000 1.218 96 W CA 0.531 57.754 57.345 -0.203 0.000 1.313 96 W CB -0.055 29.317 29.460 -0.146 0.000 1.105 96 W HN 0.568 nan 8.180 nan 0.000 0.561 97 G N 0.622 109.334 108.800 -0.146 0.000 2.360 97 G HA2 0.348 4.249 3.960 -0.098 0.000 0.279 97 G HA3 0.348 4.249 3.960 -0.098 0.000 0.279 97 G C 1.027 175.848 174.900 -0.131 0.000 1.189 97 G CA 0.019 44.942 45.100 -0.295 0.000 0.941 97 G HN 0.312 nan 8.290 nan 0.000 0.445 98 G N 1.586 110.202 108.800 -0.307 0.000 2.422 98 G HA2 -0.180 3.721 3.960 -0.098 0.000 0.218 98 G HA3 -0.180 3.721 3.960 -0.098 0.000 0.218 98 G C 1.076 175.913 174.900 -0.104 0.000 1.140 98 G CA 0.806 45.856 45.100 -0.084 0.000 0.775 98 G HN 0.732 nan 8.290 nan 0.000 0.545 99 Y N -0.628 119.738 120.300 0.110 0.000 2.490 99 Y HA 0.520 5.011 4.550 -0.098 0.000 0.281 99 Y C 1.109 177.060 175.900 0.085 0.000 1.174 99 Y CA -0.306 57.831 58.100 0.062 0.000 1.295 99 Y CB -0.096 38.356 38.460 -0.012 0.000 1.062 99 Y HN -0.020 nan 8.280 nan 0.000 0.522 100 M N 0.717 120.399 119.600 0.137 0.000 2.125 100 M HA 0.185 4.606 4.480 -0.098 0.000 0.321 100 M C -0.098 176.192 176.300 -0.017 0.000 0.983 100 M CA -0.400 54.908 55.300 0.013 0.000 0.934 100 M CB 1.727 34.236 32.600 -0.152 0.000 1.542 100 M HN -0.035 nan 8.290 nan 0.000 0.424 101 D N 1.825 122.153 120.400 -0.121 0.000 2.096 101 D HA -0.000 4.581 4.640 -0.098 0.000 0.207 101 D C 0.069 176.195 176.300 -0.290 0.000 0.976 101 D CA 1.637 55.495 54.000 -0.238 0.000 0.875 101 D CB 0.454 41.129 40.800 -0.208 0.000 1.009 101 D HN 0.506 nan 8.370 nan 0.000 0.449 102 H N -1.800 117.170 119.070 -0.168 0.000 2.616 102 H HA 0.321 4.818 4.556 -0.098 0.000 0.353 102 H C -0.680 174.628 175.328 -0.034 0.000 1.170 102 H CA -0.659 55.373 56.048 -0.027 0.000 1.212 102 H CB 1.054 30.758 29.762 -0.097 0.000 1.653 102 H HN 0.158 nan 8.280 nan 0.000 0.537 103 W N -0.277 121.037 121.300 0.023 0.000 2.864 103 W HA 0.450 5.052 4.660 -0.098 0.000 0.343 103 W C 0.565 177.108 176.519 0.039 0.000 1.109 103 W CA -0.633 56.706 57.345 -0.011 0.000 1.192 103 W CB 1.125 30.537 29.460 -0.079 0.000 1.426 103 W HN 0.698 nan 8.180 nan 0.000 0.529 104 G N 0.714 109.678 108.800 0.274 0.000 2.684 104 G HA2 0.167 4.068 3.960 -0.098 0.000 0.255 104 G HA3 0.167 4.068 3.960 -0.098 0.000 0.255 104 G C 0.695 175.791 174.900 0.328 0.000 1.219 104 G CA -0.355 44.882 45.100 0.228 0.000 0.901 104 G HN 0.628 nan 8.290 nan 0.000 0.548 105 Q N -0.375 119.558 119.800 0.222 0.000 2.297 105 Q HA 0.229 4.510 4.340 -0.098 0.000 0.204 105 Q C 1.053 177.183 176.000 0.218 0.000 0.962 105 Q CA 0.756 56.684 55.803 0.208 0.000 0.879 105 Q CB -0.215 28.590 28.738 0.112 0.000 0.947 105 Q HN 1.541 nan 8.270 nan 0.000 0.462 106 G N 0.204 109.086 108.800 0.136 0.000 2.699 106 G HA2 -0.135 3.766 3.960 -0.098 0.000 0.686 106 G HA3 -0.135 3.766 3.960 -0.098 0.000 0.686 106 G C -0.984 173.865 174.900 -0.086 0.000 1.301 106 G CA -0.210 44.759 45.100 -0.218 0.000 0.816 106 G HN 0.301 nan 8.290 nan 0.000 0.595 107 T N -0.088 114.422 114.554 -0.073 0.000 2.991 107 T HA 0.623 4.914 4.350 -0.098 0.000 0.303 107 T C 0.122 174.851 174.700 0.049 0.000 1.015 107 T CA 0.506 62.619 62.100 0.021 0.000 1.007 107 T CB 1.501 70.416 68.868 0.079 0.000 1.034 107 T HN 1.037 nan 8.240 nan 0.000 0.446 108 T N 4.162 118.737 114.554 0.034 0.000 2.779 108 T HA 0.461 4.752 4.350 -0.098 0.000 0.296 108 T C -0.288 174.467 174.700 0.091 0.000 0.938 108 T CA -0.073 62.064 62.100 0.061 0.000 1.119 108 T CB 0.076 68.962 68.868 0.031 0.000 0.891 108 T HN 0.457 nan 8.240 nan 0.000 0.526 109 V N 5.345 125.355 119.914 0.160 0.000 2.409 109 V HA 0.426 4.488 4.120 -0.098 0.000 0.291 109 V C 0.246 176.429 176.094 0.147 0.000 1.020 109 V CA -0.760 61.617 62.300 0.129 0.000 0.848 109 V CB 2.016 33.904 31.823 0.107 0.000 0.990 109 V HN 0.907 nan 8.190 nan 0.000 0.430 110 T N 4.385 119.014 114.554 0.124 0.000 2.786 110 T HA 0.500 4.791 4.350 -0.098 0.000 0.283 110 T C -0.332 174.457 174.700 0.149 0.000 0.992 110 T CA -0.407 61.793 62.100 0.167 0.000 0.954 110 T CB 1.551 70.549 68.868 0.217 0.000 0.934 110 T HN 0.305 nan 8.240 nan 0.000 0.440 111 V N 4.320 124.309 119.914 0.125 0.000 2.294 111 V HA 0.668 4.729 4.120 -0.098 0.000 0.272 111 V C 0.148 176.273 176.094 0.051 0.000 1.027 111 V CA -0.437 61.909 62.300 0.077 0.000 0.823 111 V CB 0.255 32.107 31.823 0.049 0.000 1.030 111 V HN 1.085 nan 8.190 nan 0.000 0.457 112 S N 2.584 118.312 115.700 0.046 0.000 2.625 112 S HA 0.484 4.896 4.470 -0.098 0.000 0.271 112 S C 0.261 174.834 174.600 -0.045 0.000 1.161 112 S CA 0.015 58.185 58.200 -0.051 0.000 0.820 112 S CB 2.019 65.102 63.200 -0.195 0.000 1.137 112 S HN 0.625 nan 8.310 nan 0.000 0.470 113 S N -0.100 115.542 115.700 -0.098 0.000 2.572 113 S HA 0.583 4.994 4.470 -0.098 0.000 0.228 113 S C 0.758 175.300 174.600 -0.098 0.000 0.963 113 S CA -0.050 58.111 58.200 -0.065 0.000 0.939 113 S CB -0.368 62.798 63.200 -0.056 0.000 0.804 113 S HN 1.234 nan 8.310 nan 0.000 0.480 114 A N 2.262 124.941 122.820 -0.236 0.000 2.366 114 A HA 0.514 4.776 4.320 -0.098 0.000 0.249 114 A C 0.337 177.908 177.584 -0.023 0.000 1.084 114 A CA -0.361 51.478 52.037 -0.330 0.000 0.794 114 A CB 0.398 18.837 19.000 -0.936 0.000 1.034 114 A HN 0.470 nan 8.150 nan 0.000 0.491 115 K N 0.429 120.884 120.400 0.093 0.000 2.238 115 K HA 0.451 4.712 4.320 -0.098 0.000 0.239 115 K C -0.630 176.195 176.600 0.375 0.000 0.987 115 K CA -0.685 55.737 56.287 0.224 0.000 0.857 115 K CB 1.162 33.730 32.500 0.115 0.000 1.154 115 K HN 0.596 nan 8.250 nan 0.000 0.439 116 T N 2.377 117.105 114.554 0.291 0.000 2.792 116 T HA 0.040 4.331 4.350 -0.098 0.000 0.286 116 T C -0.322 174.518 174.700 0.235 0.000 0.970 116 T CA 0.536 62.789 62.100 0.255 0.000 1.187 116 T CB -0.147 68.803 68.868 0.137 0.000 0.915 116 T HN 0.403 nan 8.240 nan 0.000 0.529 117 T N 7.008 121.732 114.554 0.284 0.000 2.879 117 T HA 0.430 4.721 4.350 -0.098 0.000 0.290 117 T C -2.509 172.291 174.700 0.165 0.000 0.993 117 T CA -1.347 60.868 62.100 0.193 0.000 0.975 117 T CB 1.855 70.818 68.868 0.158 0.000 0.981 117 T HN 0.283 nan 8.240 nan 0.000 0.439 118 P HA 0.233 nan 4.420 nan 0.000 0.269 118 P C -2.696 174.580 177.300 -0.040 0.000 1.215 118 P CA -1.449 61.674 63.100 0.039 0.000 0.780 118 P CB -0.337 31.397 31.700 0.057 0.000 0.898 119 P HA 0.131 nan 4.420 nan 0.000 0.277 119 P C -0.451 176.774 177.300 -0.125 0.000 1.240 119 P CA -0.142 62.905 63.100 -0.087 0.000 0.798 119 P CB 0.584 32.131 31.700 -0.254 0.000 0.979 120 S N 0.694 116.305 115.700 -0.149 0.000 2.513 120 S HA 0.340 4.752 4.470 -0.098 0.000 0.276 120 S C 0.070 174.331 174.600 -0.566 0.000 1.254 120 S CA -0.508 57.474 58.200 -0.363 0.000 1.053 120 S CB 0.413 63.368 63.200 -0.409 0.000 0.958 120 S HN 0.198 nan 8.310 nan 0.000 0.491 121 V N 4.489 124.048 119.914 -0.591 0.000 2.459 121 V HA 0.480 4.541 4.120 -0.098 0.000 0.295 121 V C -1.377 174.430 176.094 -0.479 0.000 1.029 121 V CA -0.664 61.367 62.300 -0.449 0.000 0.874 121 V CB 0.818 32.495 31.823 -0.243 0.000 0.985 121 V HN 0.786 nan 8.190 nan 0.000 0.438 122 Y N 5.429 125.740 120.300 0.018 0.000 2.391 122 Y HA 0.561 5.129 4.550 0.030 0.000 0.341 122 Y C -2.291 173.636 175.900 0.044 0.000 0.965 122 Y CA -3.114 55.005 58.100 0.031 0.000 1.067 122 Y CB 2.069 40.550 38.460 0.035 0.000 1.199 122 Y HN 0.423 nan 8.280 nan 0.000 0.450 123 P HA 0.240 nan 4.420 nan 0.000 0.274 123 P C -0.904 176.487 177.300 0.151 0.000 1.231 123 P CA -0.129 63.068 63.100 0.161 0.000 0.790 123 P CB 1.561 33.350 31.700 0.149 0.000 0.951 124 L N 1.737 123.040 121.223 0.133 0.000 2.388 124 L HA 0.609 4.890 4.340 -0.098 0.000 0.267 124 L C 0.037 176.924 176.870 0.028 0.000 0.995 124 L CA -0.598 54.294 54.840 0.086 0.000 0.864 124 L CB 1.417 43.530 42.059 0.089 0.000 1.216 124 L HN 0.395 nan 8.230 nan 0.000 0.430 125 A N 4.195 127.042 122.820 0.045 0.000 2.355 125 A HA 0.916 5.178 4.320 -0.098 0.000 0.317 125 A C -2.523 175.109 177.584 0.081 0.000 1.094 125 A CA -1.458 50.601 52.037 0.038 0.000 0.764 125 A CB 0.990 20.100 19.000 0.183 0.000 1.230 125 A HN 0.411 nan 8.150 nan 0.000 0.448 126 P HA 0.212 nan 4.420 nan 0.000 0.266 126 P C 1.426 178.808 177.300 0.136 0.000 1.193 126 P CA 1.117 64.284 63.100 0.112 0.000 0.770 126 P CB 0.451 32.248 31.700 0.161 0.000 0.836 127 G N 2.096 110.948 108.800 0.088 0.000 3.652 127 G HA2 -0.351 3.551 3.960 -0.098 0.000 0.270 127 G HA3 -0.351 3.551 3.960 -0.098 0.000 0.270 127 G C 0.283 175.232 174.900 0.082 0.000 0.886 127 G CA 1.361 46.504 45.100 0.071 0.000 0.746 127 G HN 0.824 nan 8.290 nan 0.000 1.316 128 C N -1.798 117.548 119.300 0.077 0.000 3.401 128 C HA 0.777 5.178 4.460 -0.098 0.000 0.204 128 C C 1.336 176.364 174.990 0.063 0.000 1.522 128 C CA -0.474 58.587 59.018 0.072 0.000 1.409 128 C CB -0.351 27.414 27.740 0.041 0.000 1.967 128 C HN 2.397 nan 8.230 nan 0.000 0.496 129 G N 0.891 109.766 108.800 0.125 0.000 2.159 129 G HA2 -0.204 3.697 3.960 -0.098 0.000 0.256 129 G HA3 -0.204 3.697 3.960 -0.098 0.000 0.256 129 G C -0.123 174.832 174.900 0.092 0.000 0.977 129 G CA 0.486 45.630 45.100 0.073 0.000 0.652 129 G HN 0.610 nan 8.290 nan 0.000 0.531 134 T N -0.858 113.724 114.554 0.047 0.000 2.853 134 T HA 0.838 5.129 4.350 -0.098 0.000 0.311 134 T C 0.449 175.168 174.700 0.031 0.000 1.307 134 T CA -0.136 61.983 62.100 0.033 0.000 1.019 134 T CB 1.003 69.886 68.868 0.024 0.000 1.264 134 T HN 2.461 nan 8.240 nan 0.000 0.497 135 G N 1.073 109.888 108.800 0.024 0.000 2.825 135 G HA2 -0.070 3.831 3.960 -0.098 0.000 0.684 135 G HA3 -0.070 3.831 3.960 -0.098 0.000 0.684 135 G C 0.548 175.463 174.900 0.025 0.000 1.528 135 G CA -0.019 45.094 45.100 0.021 0.000 0.963 135 G HN 1.990 nan 8.290 nan 0.000 0.577 136 S N -0.993 114.720 115.700 0.020 0.000 2.727 136 S HA 0.436 4.848 4.470 -0.098 0.000 0.226 136 S C 0.936 175.551 174.600 0.025 0.000 0.963 136 S CA 1.089 59.302 58.200 0.023 0.000 0.950 136 S CB -0.519 62.691 63.200 0.016 0.000 0.779 136 S HN 2.239 nan 8.310 nan 0.000 0.532 137 S N -0.885 114.829 115.700 0.025 0.000 2.579 137 S HA 0.752 5.163 4.470 -0.098 0.000 0.272 137 S C -1.174 173.438 174.600 0.020 0.000 1.141 137 S CA -0.824 57.388 58.200 0.019 0.000 0.843 137 S CB 1.778 64.978 63.200 -0.001 0.000 1.122 137 S HN 0.124 nan 8.310 nan 0.000 0.468 138 V N 1.611 121.526 119.914 0.002 0.000 2.577 138 V HA 0.579 4.640 4.120 -0.098 0.000 0.303 138 V C -0.478 175.547 176.094 -0.114 0.000 1.042 138 V CA -0.386 61.904 62.300 -0.018 0.000 0.872 138 V CB 2.221 34.085 31.823 0.068 0.000 0.998 138 V HN 1.087 nan 8.190 nan 0.000 0.423 139 T N 6.939 121.424 114.554 -0.116 0.000 2.806 139 T HA 0.734 5.026 4.350 -0.098 0.000 0.290 139 T C -0.300 174.261 174.700 -0.231 0.000 0.966 139 T CA -0.117 61.889 62.100 -0.156 0.000 1.060 139 T CB 0.725 69.546 68.868 -0.078 0.000 0.927 139 T HN 0.355 nan 8.240 nan 0.000 0.485 140 L N 1.441 122.470 121.223 -0.324 0.000 2.257 140 L HA 0.955 5.236 4.340 -0.098 0.000 0.257 140 L C 0.522 177.269 176.870 -0.205 0.000 1.033 140 L CA -1.055 53.583 54.840 -0.336 0.000 0.835 140 L CB 2.248 43.980 42.059 -0.544 0.000 1.398 140 L HN 0.807 nan 8.230 nan 0.000 0.429 141 G N -0.881 107.925 108.800 0.010 0.000 2.684 141 G HA2 0.602 4.503 3.960 -0.098 0.000 0.290 141 G HA3 0.602 4.503 3.960 -0.098 0.000 0.290 141 G C -2.186 172.957 174.900 0.404 0.000 1.425 141 G CA -0.349 44.890 45.100 0.232 0.000 0.822 141 G HN 0.574 nan 8.290 nan 0.000 0.482 142 c N -0.091 118.753 118.600 0.406 0.000 2.482 142 c HA 0.689 5.200 4.570 -0.098 0.000 0.317 142 c C -0.541 173.656 174.090 0.177 0.000 1.197 142 c CA -0.606 55.849 56.329 0.210 0.000 1.432 142 c CB 0.791 43.309 42.510 0.012 0.000 2.062 142 c HN 0.786 nan 8.230 nan 0.000 0.471 143 L N 4.633 125.949 121.223 0.156 0.000 2.287 143 L HA 0.774 5.056 4.340 -0.098 0.000 0.287 143 L C -0.746 176.184 176.870 0.100 0.000 1.022 143 L CA 0.129 55.070 54.840 0.167 0.000 0.814 143 L CB 1.275 43.469 42.059 0.225 0.000 1.217 143 L HN 0.499 nan 8.230 nan 0.000 0.420 144 V N 5.669 125.642 119.914 0.098 0.000 2.326 144 V HA 0.498 4.559 4.120 -0.098 0.000 0.281 144 V C -0.164 176.043 176.094 0.190 0.000 1.015 144 V CA -0.634 61.686 62.300 0.033 0.000 0.823 144 V CB 1.004 32.799 31.823 -0.046 0.000 1.009 144 V HN 0.797 nan 8.190 nan 0.000 0.436 145 K N 3.063 123.545 120.400 0.137 0.000 2.371 145 K HA 0.666 4.928 4.320 -0.098 0.000 0.251 145 K C 0.705 177.407 176.600 0.170 0.000 0.934 145 K CA 0.139 56.541 56.287 0.191 0.000 0.798 145 K CB 1.841 34.473 32.500 0.221 0.000 1.204 145 K HN 0.866 nan 8.250 nan 0.000 0.427 146 G N 2.671 111.542 108.800 0.117 0.000 2.198 146 G HA2 -0.281 3.620 3.960 -0.098 0.000 0.257 146 G HA3 -0.281 3.620 3.960 -0.098 0.000 0.257 146 G C -0.588 174.368 174.900 0.094 0.000 1.042 146 G CA 0.992 46.128 45.100 0.059 0.000 0.791 146 G HN 0.632 nan 8.290 nan 0.000 0.502 147 Y N -1.939 118.377 120.300 0.027 0.000 2.519 147 Y HA 0.874 5.361 4.550 -0.105 0.000 0.324 147 Y C -0.194 175.854 175.900 0.248 0.000 1.214 147 Y CA -2.954 55.132 58.100 -0.023 0.000 1.260 147 Y CB 1.251 39.518 38.460 -0.321 0.000 1.311 147 Y HN 0.494 nan 8.280 nan 0.000 0.505 148 F N 2.062 122.130 119.950 0.195 0.000 2.704 148 F HA 0.494 4.961 4.527 -0.101 0.000 0.312 148 F C -3.009 173.036 175.800 0.409 0.000 1.108 148 F CA -1.980 56.197 58.000 0.295 0.000 1.005 148 F CB 1.943 41.042 39.000 0.164 0.000 1.277 148 F HN 0.467 nan 8.300 nan 0.000 0.445 149 P HA 0.159 nan 4.420 nan 0.000 0.293 149 P C -0.840 176.499 177.300 0.066 0.000 1.304 149 P CA -0.143 62.594 63.100 -0.606 0.000 0.767 149 P CB 0.765 31.975 31.700 -0.818 0.000 1.247 150 E N 0.188 120.276 120.200 -0.187 0.000 2.436 150 E HA 0.107 4.398 4.350 -0.098 0.000 0.262 150 E C -1.763 174.814 176.600 -0.038 0.000 1.063 150 E CA -0.306 56.015 56.400 -0.131 0.000 0.944 150 E CB -0.483 29.003 29.700 -0.357 0.000 0.950 150 E HN 0.427 nan 8.360 nan 0.000 0.444 151 P HA 0.378 nan 4.420 nan 0.000 0.321 151 P C -1.013 176.321 177.300 0.057 0.000 1.259 151 P CA -0.635 62.501 63.100 0.061 0.000 0.864 151 P CB 0.933 32.627 31.700 -0.010 0.000 1.355 152 V N -4.142 115.729 119.914 -0.071 0.000 3.046 152 V HA 0.887 4.948 4.120 -0.098 0.000 0.316 152 V C -0.717 175.310 176.094 -0.112 0.000 1.104 152 V CA -0.643 61.561 62.300 -0.160 0.000 1.006 152 V CB 1.324 32.880 31.823 -0.445 0.000 1.058 152 V HN 0.589 nan 8.190 nan 0.000 0.440 153 T N 1.103 115.589 114.554 -0.113 0.000 2.812 153 T HA 0.736 5.027 4.350 -0.098 0.000 0.282 153 T C -0.238 174.383 174.700 -0.131 0.000 0.990 153 T CA -0.467 61.575 62.100 -0.095 0.000 0.960 153 T CB 1.479 70.301 68.868 -0.077 0.000 0.948 153 T HN 0.669 nan 8.240 nan 0.000 0.438 163 S N -0.533 115.192 115.700 0.042 0.000 3.586 163 S HA -0.141 4.270 4.470 -0.098 0.000 0.309 163 S C 1.270 175.887 174.600 0.027 0.000 1.195 163 S CA 1.813 60.025 58.200 0.021 0.000 0.895 163 S CB -1.371 61.840 63.200 0.018 0.000 0.983 163 S HN 1.142 nan 8.310 nan 0.000 0.563 164 G N -0.249 108.580 108.800 0.049 0.000 2.225 164 G HA2 -0.361 3.541 3.960 -0.098 0.000 0.254 164 G HA3 -0.361 3.541 3.960 -0.098 0.000 0.254 164 G C 0.894 175.822 174.900 0.048 0.000 0.988 164 G CA 0.914 46.043 45.100 0.048 0.000 0.625 164 G HN 0.956 nan 8.290 nan 0.000 0.527 165 S N -0.710 115.021 115.700 0.051 0.000 2.462 165 S HA 0.073 4.484 4.470 -0.098 0.000 0.243 165 S C 0.922 175.545 174.600 0.038 0.000 1.003 165 S CA 1.175 59.399 58.200 0.041 0.000 0.970 165 S CB -0.148 63.079 63.200 0.046 0.000 0.762 165 S HN 0.480 nan 8.310 nan 0.000 0.510 166 L N 0.793 122.053 121.223 0.061 0.000 2.324 166 L HA 0.369 4.650 4.340 -0.098 0.000 0.274 166 L C 0.515 177.401 176.870 0.027 0.000 1.012 166 L CA -0.088 54.769 54.840 0.029 0.000 0.859 166 L CB 1.970 44.038 42.059 0.014 0.000 1.224 166 L HN -0.105 nan 8.230 nan 0.000 0.429 167 S N -0.714 114.977 115.700 -0.015 0.000 2.512 167 S HA -0.015 4.396 4.470 -0.098 0.000 0.216 167 S C 0.996 175.539 174.600 -0.095 0.000 1.006 167 S CA -0.086 58.089 58.200 -0.042 0.000 0.915 167 S CB 0.407 63.588 63.200 -0.032 0.000 0.824 167 S HN 0.599 nan 8.310 nan 0.000 0.497 168 S N 3.292 118.940 115.700 -0.087 0.000 2.965 168 S HA 0.117 4.529 4.470 -0.098 0.000 0.322 168 S C 0.301 174.807 174.600 -0.157 0.000 1.010 168 S CA 0.061 58.200 58.200 -0.101 0.000 1.797 168 S CB -1.492 61.663 63.200 -0.075 0.000 1.410 168 S HN 0.404 nan 8.310 nan 0.000 0.640 172 H N 0.952 119.920 119.070 -0.171 0.000 2.529 172 H HA 0.706 5.202 4.556 -0.100 0.000 0.348 172 H C -0.446 174.629 175.328 -0.422 0.000 1.079 172 H CA -0.355 55.484 56.048 -0.348 0.000 1.198 172 H CB 2.064 31.549 29.762 -0.462 0.000 1.521 172 H HN 0.609 nan 8.280 nan 0.000 0.514 173 T N 4.389 118.750 114.554 -0.321 0.000 2.770 173 T HA 0.287 4.578 4.350 -0.098 0.000 0.283 173 T C -0.659 173.852 174.700 -0.315 0.000 0.988 173 T CA -0.620 61.367 62.100 -0.189 0.000 0.957 173 T CB 0.032 68.865 68.868 -0.057 0.000 0.930 173 T HN 0.247 nan 8.240 nan 0.000 0.443 174 F N 5.281 125.300 119.950 0.115 0.000 2.410 174 F HA 0.368 4.838 4.527 -0.094 0.000 0.349 174 F C -1.631 174.226 175.800 0.095 0.000 1.117 174 F CA -2.694 55.362 58.000 0.094 0.000 1.104 174 F CB 0.624 39.675 39.000 0.084 0.000 1.122 174 F HN 0.308 nan 8.300 nan 0.000 0.483 175 P HA 0.069 nan 4.420 nan 0.000 0.265 175 P C -0.519 176.899 177.300 0.197 0.000 1.193 175 P CA -0.221 62.978 63.100 0.166 0.000 0.765 175 P CB 0.597 32.373 31.700 0.126 0.000 0.823 176 A N 4.181 127.118 122.820 0.195 0.000 2.540 176 A HA 0.234 4.495 4.320 -0.098 0.000 0.239 176 A C 0.224 177.954 177.584 0.243 0.000 1.061 176 A CA 0.242 52.424 52.037 0.241 0.000 0.758 176 A CB -0.602 18.538 19.000 0.233 0.000 0.991 176 A HN 0.551 nan 8.150 nan 0.000 0.502 177 L N 1.397 122.753 121.223 0.222 0.000 2.303 177 L HA 0.498 4.779 4.340 -0.098 0.000 0.266 177 L C -0.492 176.432 176.870 0.089 0.000 1.011 177 L CA -1.113 53.822 54.840 0.159 0.000 0.818 177 L CB 1.585 43.696 42.059 0.087 0.000 1.326 177 L HN 0.613 nan 8.230 nan 0.000 0.435 178 L N 1.903 123.104 121.223 -0.036 0.000 2.276 178 L HA 0.397 4.678 4.340 -0.098 0.000 0.286 178 L C -0.540 176.227 176.870 -0.171 0.000 1.061 178 L CA 0.481 55.164 54.840 -0.262 0.000 0.807 178 L CB 0.976 42.870 42.059 -0.276 0.000 1.177 178 L HN 0.559 nan 8.230 nan 0.000 0.429 179 Q N 3.545 123.225 119.800 -0.201 0.000 2.295 179 Q HA 0.513 4.794 4.340 -0.098 0.000 0.259 179 Q C -0.695 175.222 176.000 -0.139 0.000 0.966 179 Q CA -0.317 55.412 55.803 -0.123 0.000 0.763 179 Q CB 1.283 29.979 28.738 -0.071 0.000 1.283 179 Q HN 0.919 nan 8.270 nan 0.000 0.445 184 L N 0.905 121.921 121.223 -0.346 0.000 2.322 184 L HA 0.667 4.948 4.340 -0.098 0.000 0.269 184 L C -0.300 176.312 176.870 -0.429 0.000 1.012 184 L CA -1.559 53.079 54.840 -0.337 0.000 0.815 184 L CB 1.270 43.236 42.059 -0.155 0.000 1.295 184 L HN 0.016 nan 8.230 nan 0.000 0.438 185 Y N -0.316 119.762 120.300 -0.369 0.000 2.307 185 Y HA 0.434 4.923 4.550 -0.102 0.000 0.324 185 Y C 0.411 176.035 175.900 -0.461 0.000 1.238 185 Y CA -0.174 57.622 58.100 -0.506 0.000 1.280 185 Y CB 1.457 39.439 38.460 -0.797 0.000 1.248 185 Y HN 0.388 nan 8.280 nan 0.000 0.508 186 T N 3.916 118.493 114.554 0.039 0.000 2.991 186 T HA 0.572 4.863 4.350 -0.098 0.000 0.303 186 T C -0.854 174.013 174.700 0.278 0.000 1.015 186 T CA -0.843 61.375 62.100 0.197 0.000 1.007 186 T CB 0.805 69.745 68.868 0.119 0.000 1.034 186 T HN 0.549 nan 8.240 nan 0.000 0.446 187 M N 0.976 120.788 119.600 0.352 0.000 2.719 187 M HA 0.942 5.363 4.480 -0.098 0.000 0.291 187 M C -0.586 175.859 176.300 0.241 0.000 1.264 187 M CA -0.781 54.691 55.300 0.285 0.000 0.811 187 M CB 1.794 34.569 32.600 0.293 0.000 1.756 187 M HN 0.403 nan 8.290 nan 0.000 0.464 188 S N -0.668 115.203 115.700 0.285 0.000 2.588 188 S HA 0.887 5.298 4.470 -0.098 0.000 0.275 188 S C -1.040 173.829 174.600 0.448 0.000 1.130 188 S CA -0.677 57.702 58.200 0.299 0.000 0.855 188 S CB 1.575 64.901 63.200 0.211 0.000 1.116 188 S HN 1.066 nan 8.310 nan 0.000 0.472 189 S N 0.787 116.737 115.700 0.416 0.000 2.536 189 S HA 0.820 5.231 4.470 -0.098 0.000 0.287 189 S C -0.666 174.229 174.600 0.492 0.000 1.101 189 S CA -0.295 58.177 58.200 0.454 0.000 0.950 189 S CB 1.304 64.768 63.200 0.441 0.000 1.056 189 S HN 1.452 nan 8.310 nan 0.000 0.481 190 S N 2.648 118.556 115.700 0.348 0.000 2.600 190 S HA 0.882 5.293 4.470 -0.098 0.000 0.300 190 S C -1.101 173.330 174.600 -0.280 0.000 1.087 190 S CA -0.693 57.567 58.200 0.100 0.000 0.965 190 S CB 1.605 64.931 63.200 0.210 0.000 1.089 190 S HN 1.011 nan 8.310 nan 0.000 0.496 191 V N 1.141 120.690 119.914 -0.608 0.000 2.888 191 V HA 0.704 4.765 4.120 -0.098 0.000 0.309 191 V C -1.011 174.812 176.094 -0.451 0.000 1.114 191 V CA -0.158 61.700 62.300 -0.736 0.000 0.940 191 V CB 2.406 33.357 31.823 -1.454 0.000 1.021 191 V HN 1.150 nan 8.190 nan 0.000 0.426 192 T N 5.370 119.747 114.554 -0.296 0.000 2.797 192 T HA 0.717 5.008 4.350 -0.098 0.000 0.279 192 T C -0.669 173.930 174.700 -0.168 0.000 0.991 192 T CA -0.274 61.713 62.100 -0.189 0.000 0.979 192 T CB 1.380 70.193 68.868 -0.092 0.000 0.943 192 T HN 1.071 nan 8.240 nan 0.000 0.444 193 V N 1.663 121.498 119.914 -0.131 0.000 3.078 193 V HA 0.798 4.859 4.120 -0.098 0.000 0.311 193 V C -3.106 172.981 176.094 -0.013 0.000 1.138 193 V CA -3.349 58.907 62.300 -0.072 0.000 1.007 193 V CB 1.747 33.532 31.823 -0.063 0.000 1.045 193 V HN 0.497 nan 8.190 nan 0.000 0.432 194 P HA 0.143 nan 4.420 nan 0.000 0.267 194 P C 0.894 178.236 177.300 0.070 0.000 1.205 194 P CA 0.486 63.605 63.100 0.032 0.000 0.765 194 P CB 1.057 32.774 31.700 0.028 0.000 0.828 195 S N 1.717 117.461 115.700 0.073 0.000 2.507 195 S HA -0.047 4.364 4.470 -0.098 0.000 0.235 195 S C 0.871 175.531 174.600 0.100 0.000 0.988 195 S CA 0.600 58.867 58.200 0.113 0.000 0.944 195 S CB -0.666 62.590 63.200 0.092 0.000 0.762 195 S HN 0.576 nan 8.310 nan 0.000 0.526 199 W N 2.850 124.153 121.300 0.005 0.000 3.129 199 W HA 0.691 5.289 4.660 -0.104 0.000 0.333 199 W C -2.953 173.572 176.519 0.011 0.000 1.141 199 W CA -1.663 55.689 57.345 0.011 0.000 1.224 199 W CB 2.029 31.494 29.460 0.010 0.000 1.393 199 W HN -0.075 nan 8.180 nan 0.000 0.499 203 Q N 1.724 121.537 119.800 0.022 0.000 2.226 203 Q HA 0.572 4.853 4.340 -0.098 0.000 0.256 203 Q C -0.649 175.446 176.000 0.157 0.000 0.962 203 Q CA -0.176 55.672 55.803 0.074 0.000 0.887 203 Q CB 1.704 30.494 28.738 0.087 0.000 1.282 203 Q HN 0.353 nan 8.270 nan 0.000 0.449 204 T N 0.571 115.210 114.554 0.142 0.000 2.901 204 T HA 0.359 4.651 4.350 -0.098 0.000 0.301 204 T C -0.890 173.955 174.700 0.242 0.000 1.012 204 T CA -0.377 61.838 62.100 0.191 0.000 1.135 204 T CB 0.177 69.119 68.868 0.124 0.000 0.936 204 T HN 0.295 nan 8.240 nan 0.000 0.539 205 V N 5.822 125.924 119.914 0.314 0.000 2.483 205 V HA 0.519 4.580 4.120 -0.098 0.000 0.297 205 V C 0.291 176.537 176.094 0.254 0.000 1.027 205 V CA -0.656 61.802 62.300 0.265 0.000 0.855 205 V CB 2.071 34.003 31.823 0.181 0.000 0.995 205 V HN 1.085 nan 8.190 nan 0.000 0.424 209 S N 2.012 117.461 115.700 -0.417 0.000 2.498 209 S HA 0.764 5.175 4.470 -0.098 0.000 0.317 209 S C -0.735 173.709 174.600 -0.260 0.000 1.090 209 S CA -0.328 57.718 58.200 -0.257 0.000 1.089 209 S CB 0.962 64.057 63.200 -0.176 0.000 0.997 209 S HN 1.213 nan 8.310 nan 0.000 0.470 210 V N 4.916 124.701 119.914 -0.215 0.000 2.313 210 V HA 0.642 4.703 4.120 -0.098 0.000 0.278 210 V C 0.389 176.395 176.094 -0.148 0.000 1.017 210 V CA -0.721 61.456 62.300 -0.205 0.000 0.823 210 V CB 0.874 32.562 31.823 -0.225 0.000 1.010 210 V HN 0.993 nan 8.190 nan 0.000 0.443 211 A N 3.672 126.415 122.820 -0.127 0.000 2.301 211 A HA 0.523 4.784 4.320 -0.098 0.000 0.298 211 A C -0.037 177.522 177.584 -0.041 0.000 1.185 211 A CA -0.281 51.707 52.037 -0.081 0.000 0.830 211 A CB 0.083 19.035 19.000 -0.081 0.000 1.112 211 A HN 0.957 nan 8.150 nan 0.000 0.508 212 H N 4.794 123.781 119.070 -0.138 0.000 2.418 212 H HA 0.253 4.753 4.556 -0.093 0.000 0.238 212 H C -2.123 173.154 175.328 -0.085 0.000 1.403 212 H CA -1.855 54.113 56.048 -0.132 0.000 1.419 212 H CB 1.077 30.759 29.762 -0.133 0.000 1.463 212 H HN 0.418 nan 8.280 nan 0.000 0.515 213 P HA -0.232 nan 4.420 nan 0.000 0.217 213 P C 1.528 178.662 177.300 -0.276 0.000 1.158 213 P CA 2.112 65.089 63.100 -0.206 0.000 0.887 213 P CB 0.164 31.765 31.700 -0.166 0.000 0.792 214 A N -0.075 122.462 122.820 -0.472 0.000 1.927 214 A HA -0.247 4.015 4.320 -0.098 0.000 0.220 214 A C 2.259 179.683 177.584 -0.266 0.000 1.185 214 A CA 2.795 54.581 52.037 -0.419 0.000 0.639 214 A CB -1.534 17.136 19.000 -0.550 0.000 0.820 214 A HN 0.408 nan 8.150 nan 0.000 0.451 215 S N -2.919 112.633 115.700 -0.247 0.000 2.556 215 S HA 0.281 4.692 4.470 -0.098 0.000 0.216 215 S C 0.671 175.268 174.600 -0.005 0.000 0.970 215 S CA 0.834 59.038 58.200 0.006 0.000 0.912 215 S CB -0.109 63.223 63.200 0.220 0.000 0.790 215 S HN 0.850 nan 8.310 nan 0.000 0.504 216 S N 1.319 116.986 115.700 -0.054 0.000 3.698 216 S HA -0.123 4.288 4.470 -0.098 0.000 0.338 216 S C 0.236 174.829 174.600 -0.012 0.000 1.089 216 S CA 0.910 59.088 58.200 -0.038 0.000 0.991 216 S CB -2.397 60.785 63.200 -0.030 0.000 0.909 216 S HN 1.162 nan 8.310 nan 0.000 0.485 217 T N -0.923 113.638 114.554 0.011 0.000 2.823 217 T HA 0.695 4.987 4.350 -0.098 0.000 0.279 217 T C -0.261 174.432 174.700 -0.010 0.000 0.998 217 T CA -0.552 61.555 62.100 0.011 0.000 0.994 217 T CB 2.040 70.928 68.868 0.034 0.000 0.960 217 T HN 0.050 nan 8.240 nan 0.000 0.448 218 T N 2.472 117.008 114.554 -0.030 0.000 2.829 218 T HA 0.634 4.926 4.350 -0.098 0.000 0.280 218 T C -0.734 173.930 174.700 -0.060 0.000 0.999 218 T CA -0.625 61.444 62.100 -0.052 0.000 0.983 218 T CB 1.466 70.302 68.868 -0.053 0.000 0.968 218 T HN 0.666 nan 8.240 nan 0.000 0.446 219 V N 3.407 123.269 119.914 -0.086 0.000 2.577 219 V HA 0.419 4.481 4.120 -0.098 0.000 0.303 219 V C -1.000 175.027 176.094 -0.110 0.000 1.042 219 V CA -0.952 61.293 62.300 -0.091 0.000 0.872 219 V CB 2.100 33.857 31.823 -0.109 0.000 0.998 219 V HN 0.833 nan 8.190 nan 0.000 0.423 220 D N 3.405 123.754 120.400 -0.086 0.000 2.185 220 D HA 0.647 5.229 4.640 -0.098 0.000 0.247 220 D C -0.428 175.832 176.300 -0.066 0.000 1.027 220 D CA -0.555 53.392 54.000 -0.088 0.000 0.861 220 D CB 2.273 43.038 40.800 -0.058 0.000 1.202 220 D HN 0.294 nan 8.370 nan 0.000 0.453 221 K N 0.937 121.294 120.400 -0.072 0.000 2.507 221 K HA 0.264 4.525 4.320 -0.098 0.000 0.252 221 K C -0.630 175.983 176.600 0.021 0.000 0.943 221 K CA -0.579 55.695 56.287 -0.020 0.000 0.808 221 K CB 1.638 34.124 32.500 -0.025 0.000 1.142 221 K HN 0.059 nan 8.250 nan 0.000 0.426 222 K N 3.374 123.811 120.400 0.061 0.000 2.322 222 K HA 0.217 4.478 4.320 -0.098 0.000 0.283 222 K C -0.257 176.440 176.600 0.162 0.000 1.042 222 K CA -0.331 56.023 56.287 0.112 0.000 0.958 222 K CB 0.563 33.125 32.500 0.104 0.000 0.984 222 K HN 0.382 nan 8.250 nan 0.000 0.473 227 P HA 0.136 nan 4.420 nan 0.000 0.270 227 P C -0.135 177.228 177.300 0.105 0.000 1.223 227 P CA -0.145 63.042 63.100 0.144 0.000 0.785 227 P CB 0.621 32.276 31.700 -0.075 0.000 0.923 228 R N 0.000 120.562 120.500 0.104 0.000 2.786 228 R HA 0.000 4.281 4.340 -0.098 0.000 0.208 228 R CA 0.000 56.142 56.100 0.071 0.000 0.921 228 R CB 0.000 30.324 30.300 0.041 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535