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 2gx2_1_F DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSELPR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.069 0.000 1.055 2 S CA 0.000 58.242 58.200 0.070 0.000 1.107 2 S CB 0.000 63.258 63.200 0.096 0.000 0.593 3 V N -0.126 119.831 119.914 0.071 0.000 2.871 3 V HA 0.326 4.446 4.120 0.000 0.000 0.256 3 V C 0.682 176.783 176.094 0.011 0.000 1.082 3 V CA 0.444 62.769 62.300 0.041 0.000 1.105 3 V CB -0.679 31.181 31.823 0.061 0.000 0.713 3 V HN 0.826 nan 8.190 nan 0.000 0.473 4 I N 2.751 123.361 120.570 0.067 0.000 2.294 4 I HA 0.374 4.544 4.170 0.000 0.000 0.295 4 I C 0.457 176.689 176.117 0.192 0.000 1.098 4 I CA -0.036 61.291 61.300 0.045 0.000 1.277 4 I CB 0.075 38.084 38.000 0.015 0.000 1.434 4 I HN 0.332 nan 8.210 nan 0.000 0.498 5 K N 7.452 127.922 120.400 0.116 0.000 2.087 5 K HA 0.322 4.642 4.320 0.000 0.000 0.255 5 K C -1.504 175.264 176.600 0.280 0.000 0.988 5 K CA -1.482 54.913 56.287 0.181 0.000 0.915 5 K CB 1.040 33.585 32.500 0.076 0.000 1.043 5 K HN 0.110 nan 8.250 nan 0.000 0.457 6 P HA -0.129 nan 4.420 nan 0.000 0.216 6 P C -0.527 176.915 177.300 0.236 0.000 1.150 6 P CA 1.470 64.764 63.100 0.322 0.000 0.837 6 P CB 0.318 32.129 31.700 0.185 0.000 0.786 7 D N -0.518 119.980 120.400 0.164 0.000 2.502 7 D HA 0.397 5.037 4.640 0.000 0.000 0.249 7 D C -0.031 176.341 176.300 0.121 0.000 1.092 7 D CA -0.046 54.039 54.000 0.140 0.000 0.839 7 D CB 1.670 42.526 40.800 0.094 0.000 1.264 7 D HN -0.013 nan 8.370 nan 0.000 0.511 8 M N 1.198 120.903 119.600 0.175 0.000 2.550 8 M HA 0.338 4.818 4.480 0.000 0.000 0.292 8 M C -0.327 176.084 176.300 0.185 0.000 1.221 8 M CA -0.799 54.585 55.300 0.141 0.000 0.873 8 M CB 3.235 35.920 32.600 0.141 0.000 1.727 8 M HN -0.096 nan 8.290 nan 0.000 0.459 9 K N 1.457 121.909 120.400 0.087 0.000 2.132 9 K HA 0.822 5.142 4.320 0.000 0.000 0.241 9 K C -1.070 175.609 176.600 0.131 0.000 1.000 9 K CA -0.615 55.717 56.287 0.076 0.000 0.911 9 K CB 1.619 34.123 32.500 0.007 0.000 1.093 9 K HN 0.516 nan 8.250 nan 0.000 0.460 10 I N 1.018 121.616 120.570 0.047 0.000 2.619 10 I HA 0.336 4.506 4.170 0.000 0.000 0.292 10 I C -0.903 175.138 176.117 -0.126 0.000 1.100 10 I CA -0.794 60.480 61.300 -0.044 0.000 1.043 10 I CB 2.177 40.123 38.000 -0.090 0.000 1.239 10 I HN 0.344 nan 8.210 nan 0.000 0.420 11 K N 6.281 126.563 120.400 -0.198 0.000 2.482 11 K HA 0.788 5.108 4.320 0.000 0.000 0.251 11 K C -1.695 174.807 176.600 -0.163 0.000 0.936 11 K CA -0.699 55.514 56.287 -0.125 0.000 0.791 11 K CB 2.882 35.350 32.500 -0.054 0.000 1.213 11 K HN 0.459 nan 8.250 nan 0.000 0.428 12 L N -0.810 120.380 121.223 -0.055 0.000 2.540 12 L HA 0.681 5.021 4.340 0.000 0.000 0.256 12 L C -1.358 175.588 176.870 0.128 0.000 1.001 12 L CA -0.840 54.041 54.840 0.068 0.000 0.843 12 L CB 2.105 44.269 42.059 0.175 0.000 1.436 12 L HN 0.612 nan 8.230 nan 0.000 0.410 13 R N 2.448 123.052 120.500 0.173 0.000 2.515 13 R HA 0.726 5.066 4.340 0.000 0.000 0.291 13 R C -1.793 174.613 176.300 0.177 0.000 1.046 13 R CA -0.644 55.551 56.100 0.158 0.000 0.914 13 R CB 1.738 32.096 30.300 0.095 0.000 1.191 13 R HN 1.015 nan 8.270 nan 0.000 0.435 14 M N 3.817 123.551 119.600 0.223 0.000 2.294 14 M HA 0.420 4.900 4.480 0.000 0.000 0.335 14 M C -1.327 174.997 176.300 0.040 0.000 1.079 14 M CA -0.259 55.139 55.300 0.163 0.000 0.982 14 M CB 1.733 34.501 32.600 0.279 0.000 1.651 14 M HN 0.632 nan 8.290 nan 0.000 0.437 15 E N 3.075 123.235 120.200 -0.066 0.000 2.210 15 E HA 0.767 5.117 4.350 0.000 0.000 0.266 15 E C -0.586 175.830 176.600 -0.308 0.000 0.883 15 E CA -0.714 55.577 56.400 -0.183 0.000 0.761 15 E CB 2.418 32.057 29.700 -0.102 0.000 1.156 15 E HN 0.960 nan 8.360 nan 0.000 0.412 16 G N 0.812 109.226 108.800 -0.644 0.000 2.561 16 G HA2 0.735 4.695 3.960 0.000 0.000 0.310 16 G HA3 0.735 4.695 3.960 0.000 0.000 0.310 16 G C -1.780 172.802 174.900 -0.531 0.000 1.292 16 G CA -0.148 44.617 45.100 -0.557 0.000 0.811 16 G HN 0.594 nan 8.290 nan 0.000 0.482 17 A N -1.428 121.386 122.820 -0.010 0.000 2.589 17 A HA 0.752 5.072 4.320 0.000 0.000 0.296 17 A C -1.729 176.078 177.584 0.371 0.000 1.062 17 A CA -0.442 51.749 52.037 0.255 0.000 0.686 17 A CB 1.833 20.896 19.000 0.105 0.000 1.282 17 A HN 1.614 nan 8.150 nan 0.000 0.404 18 V N 2.503 122.616 119.914 0.332 0.000 2.525 18 V HA 0.416 4.536 4.120 0.000 0.000 0.299 18 V C -0.137 176.098 176.094 0.234 0.000 1.034 18 V CA -0.545 61.848 62.300 0.156 0.000 0.863 18 V CB 1.350 32.953 31.823 -0.365 0.000 0.999 18 V HN 1.018 nan 8.190 nan 0.000 0.423 19 N N 3.878 122.706 118.700 0.212 0.000 2.735 19 N HA -0.205 4.535 4.740 0.000 0.000 0.248 19 N C 1.144 176.725 175.510 0.118 0.000 1.083 19 N CA 1.869 55.037 53.050 0.198 0.000 0.703 19 N CB -1.138 37.511 38.487 0.270 0.000 1.005 19 N HN 1.570 nan 8.380 nan 0.000 0.550 20 G N -2.014 106.811 108.800 0.041 0.000 2.179 20 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 20 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 20 G C -0.234 174.533 174.900 -0.223 0.000 0.977 20 G CA 0.543 45.577 45.100 -0.110 0.000 0.641 20 G HN 0.720 nan 8.290 nan 0.000 0.533 21 H N 1.919 121.080 119.070 0.151 0.000 2.597 21 H HA 0.481 5.037 4.556 0.000 0.000 0.303 21 H C -1.988 173.504 175.328 0.273 0.000 1.057 21 H CA -1.232 54.927 56.048 0.186 0.000 1.261 21 H CB 1.697 31.575 29.762 0.193 0.000 1.397 21 H HN 0.215 nan 8.280 nan 0.000 0.461 22 P HA 0.134 nan 4.420 nan 0.000 0.274 22 P C -0.839 176.674 177.300 0.354 0.000 1.231 22 P CA -0.207 63.022 63.100 0.215 0.000 0.790 22 P CB 1.114 32.865 31.700 0.085 0.000 0.951 23 F N -1.838 118.202 119.950 0.150 0.000 2.773 23 F HA 0.804 5.331 4.527 0.000 0.000 0.314 23 F C -2.137 173.740 175.800 0.127 0.000 1.160 23 F CA -1.399 56.689 58.000 0.146 0.000 0.920 23 F CB 0.794 39.910 39.000 0.193 0.000 1.323 23 F HN 0.522 nan 8.300 nan 0.000 0.457 24 A N 1.726 124.690 122.820 0.240 0.000 2.488 24 A HA 0.848 5.168 4.320 0.000 0.000 0.298 24 A C -1.771 175.985 177.584 0.287 0.000 1.044 24 A CA -0.660 51.459 52.037 0.136 0.000 0.693 24 A CB 1.361 20.403 19.000 0.070 0.000 1.272 24 A HN 0.840 nan 8.150 nan 0.000 0.402 25 I N 1.184 121.935 120.570 0.302 0.000 2.619 25 I HA 0.438 4.609 4.170 0.000 0.000 0.292 25 I C -0.340 175.916 176.117 0.232 0.000 1.100 25 I CA -0.302 61.184 61.300 0.309 0.000 1.043 25 I CB 2.529 40.812 38.000 0.471 0.000 1.239 25 I HN 0.760 nan 8.210 nan 0.000 0.420 26 E N 2.599 122.882 120.200 0.138 0.000 2.299 26 E HA 0.817 5.167 4.350 0.000 0.000 0.265 26 E C -0.588 176.026 176.600 0.024 0.000 0.911 26 E CA -0.906 55.549 56.400 0.092 0.000 0.789 26 E CB 2.856 32.596 29.700 0.067 0.000 1.246 26 E HN 0.773 nan 8.360 nan 0.000 0.427 27 G N -0.226 108.578 108.800 0.006 0.000 2.677 27 G HA2 0.544 4.504 3.960 0.000 0.000 0.291 27 G HA3 0.544 4.504 3.960 0.000 0.000 0.291 27 G C -1.349 173.524 174.900 -0.046 0.000 1.435 27 G CA -0.561 44.510 45.100 -0.048 0.000 0.826 27 G HN 0.438 nan 8.290 nan 0.000 0.491 28 V N -1.825 118.054 119.914 -0.058 0.000 2.925 28 V HA 1.073 5.193 4.120 0.000 0.000 0.311 28 V C 0.182 176.235 176.094 -0.068 0.000 1.104 28 V CA 0.087 62.352 62.300 -0.058 0.000 0.954 28 V CB 1.436 33.235 31.823 -0.040 0.000 1.022 28 V HN 2.043 nan 8.190 nan 0.000 0.427 29 G N 2.292 111.051 108.800 -0.069 0.000 2.619 29 G HA2 0.801 4.761 3.960 0.000 0.000 0.305 29 G HA3 0.801 4.761 3.960 0.000 0.000 0.305 29 G C -1.510 173.350 174.900 -0.065 0.000 1.330 29 G CA -0.271 44.778 45.100 -0.085 0.000 0.789 29 G HN 1.930 nan 8.290 nan 0.000 0.487 30 L N -2.883 118.279 121.223 -0.102 0.000 2.518 30 L HA 1.013 5.353 4.340 0.000 0.000 0.257 30 L C -0.210 176.567 176.870 -0.156 0.000 0.980 30 L CA -0.716 54.090 54.840 -0.058 0.000 0.837 30 L CB 1.860 43.903 42.059 -0.026 0.000 1.410 30 L HN 1.479 nan 8.230 nan 0.000 0.410 31 G N 0.749 109.514 108.800 -0.057 0.000 2.608 31 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 31 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 31 G C -2.040 173.010 174.900 0.250 0.000 1.425 31 G CA -0.901 44.127 45.100 -0.120 0.000 0.787 31 G HN 0.564 nan 8.290 nan 0.000 0.484 32 K N 1.510 122.073 120.400 0.271 0.000 2.527 32 K HA 0.311 4.631 4.320 0.000 0.000 0.240 32 K C -2.019 174.795 176.600 0.357 0.000 0.989 32 K CA -1.682 54.784 56.287 0.299 0.000 0.985 32 K CB 2.951 35.574 32.500 0.205 0.000 1.221 32 K HN 0.072 nan 8.250 nan 0.000 0.458 33 P HA -0.175 nan 4.420 nan 0.000 0.216 33 P C 0.519 177.736 177.300 -0.139 0.000 1.153 33 P CA 1.375 64.418 63.100 -0.095 0.000 0.858 33 P CB 0.117 31.514 31.700 -0.506 0.000 0.789 34 F N -0.735 119.310 119.950 0.158 0.000 2.502 34 F HA -0.039 4.488 4.527 0.000 0.000 0.298 34 F C 2.055 177.947 175.800 0.152 0.000 1.111 34 F CA 0.730 58.814 58.000 0.140 0.000 1.445 34 F CB -0.452 38.611 39.000 0.106 0.000 1.081 34 F HN -0.097 nan 8.300 nan 0.000 0.558 35 E N -0.242 120.136 120.200 0.298 0.000 2.452 35 E HA 0.147 4.497 4.350 0.000 0.000 0.197 35 E C 1.839 178.594 176.600 0.259 0.000 1.022 35 E CA 0.709 57.253 56.400 0.240 0.000 0.890 35 E CB -0.078 29.732 29.700 0.183 0.000 0.918 35 E HN 0.286 nan 8.360 nan 0.000 0.496 36 G N 2.075 111.035 108.800 0.267 0.000 2.176 36 G HA2 -0.311 3.650 3.960 0.000 0.000 0.252 36 G HA3 -0.311 3.650 3.960 0.000 0.000 0.252 36 G C 0.005 175.104 174.900 0.333 0.000 1.024 36 G CA 0.651 45.925 45.100 0.290 0.000 0.755 36 G HN 0.192 nan 8.290 nan 0.000 0.507 37 K N -0.156 120.393 120.400 0.247 0.000 2.316 37 K HA 0.674 4.994 4.320 0.000 0.000 0.251 37 K C 0.112 176.694 176.600 -0.031 0.000 0.934 37 K CA -0.721 55.643 56.287 0.128 0.000 0.802 37 K CB 1.757 34.288 32.500 0.052 0.000 1.171 37 K HN 0.565 nan 8.250 nan 0.000 0.426 38 Q N -0.455 119.259 119.800 -0.144 0.000 2.522 38 Q HA 0.618 4.959 4.340 0.000 0.000 0.285 38 Q C -1.517 174.284 176.000 -0.331 0.000 0.982 38 Q CA -1.065 54.506 55.803 -0.388 0.000 0.805 38 Q CB 2.083 30.358 28.738 -0.772 0.000 1.457 38 Q HN 0.601 nan 8.270 nan 0.000 0.394 39 S N 1.184 116.643 115.700 -0.401 0.000 2.550 39 S HA 0.872 5.342 4.470 0.000 0.000 0.270 39 S C -0.660 173.759 174.600 -0.301 0.000 1.145 39 S CA -0.783 57.097 58.200 -0.534 0.000 0.852 39 S CB 1.720 64.338 63.200 -0.970 0.000 1.119 39 S HN 0.953 nan 8.310 nan 0.000 0.465 40 M N 0.429 119.902 119.600 -0.212 0.000 2.603 40 M HA 0.644 5.124 4.480 0.000 0.000 0.275 40 M C -2.386 173.865 176.300 -0.082 0.000 1.226 40 M CA -0.657 54.571 55.300 -0.119 0.000 0.870 40 M CB 2.069 34.622 32.600 -0.077 0.000 1.716 40 M HN 0.449 nan 8.290 nan 0.000 0.482 41 D N 2.925 123.279 120.400 -0.076 0.000 2.308 41 D HA 0.678 5.318 4.640 0.000 0.000 0.242 41 D C -1.215 175.032 176.300 -0.088 0.000 1.059 41 D CA -0.187 53.775 54.000 -0.063 0.000 0.830 41 D CB 2.486 43.258 40.800 -0.046 0.000 1.161 41 D HN 0.546 nan 8.370 nan 0.000 0.494 42 L N 1.844 123.004 121.223 -0.105 0.000 2.334 42 L HA 0.492 4.832 4.340 0.000 0.000 0.276 42 L C 0.205 177.049 176.870 -0.043 0.000 1.014 42 L CA -0.731 54.029 54.840 -0.132 0.000 0.815 42 L CB 1.679 43.578 42.059 -0.267 0.000 1.268 42 L HN -0.025 nan 8.230 nan 0.000 0.428 43 K N 2.163 122.562 120.400 -0.001 0.000 2.426 43 K HA 0.475 4.795 4.320 0.000 0.000 0.254 43 K C -1.181 175.477 176.600 0.097 0.000 0.936 43 K CA -0.796 55.514 56.287 0.038 0.000 0.801 43 K CB 2.731 35.244 32.500 0.022 0.000 1.139 43 K HN 0.219 nan 8.250 nan 0.000 0.424 44 V N 4.602 124.591 119.914 0.124 0.000 2.479 44 V HA 0.004 4.124 4.120 0.000 0.000 0.281 44 V C 0.971 177.139 176.094 0.125 0.000 1.031 44 V CA 0.242 62.641 62.300 0.164 0.000 1.038 44 V CB 0.693 32.607 31.823 0.152 0.000 0.981 44 V HN 0.705 nan 8.190 nan 0.000 0.478 45 K N 3.010 123.495 120.400 0.142 0.000 2.313 45 K HA 0.298 4.618 4.320 0.000 0.000 0.197 45 K C 0.390 177.055 176.600 0.107 0.000 1.061 45 K CA 0.534 56.885 56.287 0.106 0.000 0.980 45 K CB 0.707 33.265 32.500 0.096 0.000 0.888 45 K HN 0.736 nan 8.250 nan 0.000 0.502 46 E N -1.223 119.064 120.200 0.146 0.000 2.383 46 E HA 0.436 4.786 4.350 0.000 0.000 0.275 46 E C -0.284 176.439 176.600 0.205 0.000 0.918 46 E CA -0.304 56.181 56.400 0.143 0.000 0.764 46 E CB 2.115 31.887 29.700 0.119 0.000 1.252 46 E HN 0.160 nan 8.360 nan 0.000 0.449 47 G N 1.122 110.028 108.800 0.176 0.000 2.162 47 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 47 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 47 G C 0.433 175.409 174.900 0.127 0.000 0.976 47 G CA -0.056 45.167 45.100 0.205 0.000 0.655 47 G HN 0.730 nan 8.290 nan 0.000 0.533 48 G N 0.336 109.189 108.800 0.088 0.000 2.448 48 G HA2 0.675 4.635 3.960 0.000 0.000 0.285 48 G HA3 0.675 4.635 3.960 0.000 0.000 0.285 48 G C -1.116 173.792 174.900 0.014 0.000 1.176 48 G CA -0.323 44.795 45.100 0.032 0.000 0.852 48 G HN 0.380 nan 8.290 nan 0.000 0.530 49 P HA 0.230 nan 4.420 nan 0.000 0.280 49 P C -0.020 177.206 177.300 -0.124 0.000 1.244 49 P CA -0.436 62.636 63.100 -0.047 0.000 0.784 49 P CB 1.252 32.929 31.700 -0.038 0.000 0.913 50 L N 5.507 126.595 121.223 -0.224 0.000 2.559 50 L HA 0.015 4.355 4.340 0.000 0.000 0.274 50 L C -0.931 175.627 176.870 -0.521 0.000 1.205 50 L CA -0.946 53.575 54.840 -0.531 0.000 0.907 50 L CB -0.079 41.434 42.059 -0.910 0.000 1.153 50 L HN 0.332 nan 8.230 nan 0.000 0.490 51 P HA 0.057 nan 4.420 nan 0.000 0.256 51 P C -0.679 176.530 177.300 -0.152 0.000 1.384 51 P CA 0.214 63.185 63.100 -0.215 0.000 0.879 51 P CB -0.159 31.479 31.700 -0.103 0.000 1.403 52 F N -2.545 117.266 119.950 -0.232 0.000 2.643 52 F HA 0.781 5.308 4.527 0.000 0.000 0.314 52 F C -0.716 174.885 175.800 -0.331 0.000 1.096 52 F CA -2.386 55.438 58.000 -0.293 0.000 0.953 52 F CB 0.391 39.184 39.000 -0.345 0.000 1.345 52 F HN -0.202 nan 8.300 nan 0.000 0.468 53 A N 1.248 124.003 122.820 -0.108 0.000 2.522 53 A HA 0.108 4.428 4.320 0.000 0.000 0.256 53 A C 0.352 177.862 177.584 -0.124 0.000 1.086 53 A CA -0.104 51.807 52.037 -0.209 0.000 0.763 53 A CB -0.779 18.102 19.000 -0.197 0.000 1.024 53 A HN 0.978 nan 8.150 nan 0.000 0.502 54 Y N 1.783 121.803 120.300 -0.466 0.000 2.315 54 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 54 Y C 1.629 177.508 175.900 -0.035 0.000 1.154 54 Y CA 2.388 60.305 58.100 -0.305 0.000 1.229 54 Y CB 0.164 38.317 38.460 -0.512 0.000 0.980 54 Y HN 0.801 nan 8.280 nan 0.000 0.540 55 D N 0.400 120.852 120.400 0.088 0.000 2.190 55 D HA -0.229 4.411 4.640 0.000 0.000 0.200 55 D C 2.096 178.644 176.300 0.413 0.000 0.992 55 D CA 1.831 55.947 54.000 0.193 0.000 0.854 55 D CB -0.528 40.193 40.800 -0.132 0.000 0.936 55 D HN 0.685 nan 8.370 nan 0.000 0.462 56 I N -2.218 118.505 120.570 0.255 0.000 2.916 56 I HA -0.122 4.048 4.170 0.000 0.000 0.267 56 I C 1.707 178.016 176.117 0.319 0.000 1.263 56 I CA 0.895 62.455 61.300 0.434 0.000 1.471 56 I CB -0.230 37.895 38.000 0.209 0.000 1.089 56 I HN -0.087 nan 8.210 nan 0.000 0.468 57 L N 0.983 122.216 121.223 0.017 0.000 2.408 57 L HA 0.037 4.377 4.340 0.000 0.000 0.215 57 L C 2.795 179.642 176.870 -0.039 0.000 1.081 57 L CA 0.956 55.621 54.840 -0.292 0.000 0.840 57 L CB -0.741 40.960 42.059 -0.597 0.000 1.002 57 L HN 0.354 nan 8.230 nan 0.000 0.468 58 T N -2.643 112.109 114.554 0.329 0.000 2.699 58 T HA -0.244 4.106 4.350 0.000 0.000 0.268 58 T C 1.842 176.753 174.700 0.352 0.000 1.036 58 T CA 2.017 64.418 62.100 0.502 0.000 1.147 58 T CB -0.995 68.219 68.868 0.578 0.000 0.862 58 T HN 0.438 nan 8.240 nan 0.000 0.446 59 T N -0.668 114.019 114.554 0.221 0.000 3.113 59 T HA 0.150 4.500 4.350 0.000 0.000 0.263 59 T C 1.797 176.553 174.700 0.094 0.000 1.143 59 T CA 0.484 62.636 62.100 0.087 0.000 1.090 59 T CB -0.526 68.331 68.868 -0.017 0.000 0.922 59 T HN 0.310 nan 8.240 nan 0.000 0.521 60 V N -0.261 119.729 119.914 0.127 0.000 2.599 60 V HA 0.244 4.364 4.120 0.000 0.000 0.245 60 V C 1.290 177.522 176.094 0.231 0.000 1.046 60 V CA 0.353 62.790 62.300 0.228 0.000 1.065 60 V CB -0.621 31.288 31.823 0.142 0.000 0.703 60 V HN 0.438 nan 8.190 nan 0.000 0.464 66 R N 1.810 122.227 120.500 -0.138 0.000 2.357 66 R HA 0.147 4.487 4.340 0.000 0.000 0.202 66 R C 1.410 177.442 176.300 -0.446 0.000 1.047 66 R CA 0.607 56.368 56.100 -0.564 0.000 1.034 66 R CB -0.436 28.875 30.300 -1.648 0.000 0.875 66 R HN 0.445 nan 8.270 nan 0.000 0.473 67 V N -0.223 119.543 119.914 -0.248 0.000 2.626 67 V HA -0.047 4.073 4.120 0.000 0.000 0.252 67 V C 0.219 176.100 176.094 -0.355 0.000 1.067 67 V CA 1.121 63.263 62.300 -0.263 0.000 1.081 67 V CB -0.246 31.328 31.823 -0.415 0.000 0.686 67 V HN 0.193 nan 8.190 nan 0.000 0.468 68 F N 1.379 121.291 119.950 -0.062 0.000 2.640 68 F HA 0.609 5.136 4.527 0.000 0.000 0.354 68 F C 0.334 176.149 175.800 0.025 0.000 1.213 68 F CA 0.335 58.331 58.000 -0.007 0.000 1.314 68 F CB -0.020 38.999 39.000 0.032 0.000 1.679 68 F HN 0.154 nan 8.300 nan 0.000 0.622 69 A N 1.961 124.879 122.820 0.162 0.000 2.488 69 A HA 0.407 4.727 4.320 0.000 0.000 0.295 69 A C -0.843 176.859 177.584 0.198 0.000 1.045 69 A CA -1.005 51.114 52.037 0.136 0.000 0.703 69 A CB 1.094 20.154 19.000 0.099 0.000 1.271 69 A HN 0.345 nan 8.150 nan 0.000 0.400 70 K N 2.535 123.012 120.400 0.129 0.000 2.315 70 K HA 0.326 4.646 4.320 0.000 0.000 0.291 70 K C -1.532 175.128 176.600 0.100 0.000 1.074 70 K CA 0.194 56.581 56.287 0.166 0.000 0.936 70 K CB 0.003 32.601 32.500 0.163 0.000 1.049 70 K HN 0.610 nan 8.250 nan 0.000 0.471 71 Y N 5.578 125.936 120.300 0.096 0.000 2.328 71 Y HA 0.256 4.806 4.550 0.000 0.000 0.337 71 Y C -1.599 174.350 175.900 0.082 0.000 1.008 71 Y CA -1.985 56.156 58.100 0.069 0.000 1.129 71 Y CB 1.012 39.499 38.460 0.046 0.000 1.185 71 Y HN 0.619 nan 8.280 nan 0.000 0.476 72 P HA 0.106 nan 4.420 nan 0.000 0.274 72 P C -0.165 177.216 177.300 0.134 0.000 1.237 72 P CA -0.227 62.950 63.100 0.128 0.000 0.793 72 P CB 1.214 32.967 31.700 0.087 0.000 0.977 73 E N 0.723 120.983 120.200 0.100 0.000 2.204 73 E HA -0.168 4.182 4.350 0.000 0.000 0.195 73 E C 1.284 177.921 176.600 0.062 0.000 0.990 73 E CA 0.972 57.420 56.400 0.079 0.000 0.821 73 E CB -0.208 29.526 29.700 0.057 0.000 0.750 73 E HN 0.521 nan 8.360 nan 0.000 0.477 74 N N 0.947 119.684 118.700 0.061 0.000 2.449 74 N HA -0.029 4.711 4.740 0.000 0.000 0.191 74 N C 0.123 175.657 175.510 0.041 0.000 1.161 74 N CA 0.346 53.425 53.050 0.048 0.000 0.863 74 N CB 0.199 38.716 38.487 0.050 0.000 0.980 74 N HN 0.116 nan 8.380 nan 0.000 0.458 75 I N 0.814 121.414 120.570 0.051 0.000 2.466 75 I HA 0.216 4.386 4.170 0.000 0.000 0.289 75 I C -0.371 175.753 176.117 0.011 0.000 1.026 75 I CA -1.238 60.071 61.300 0.016 0.000 1.078 75 I CB 2.683 40.684 38.000 0.002 0.000 1.249 75 I HN -0.303 nan 8.210 nan 0.000 0.429 76 V N 4.689 124.561 119.914 -0.069 0.000 2.540 76 V HA -0.065 4.055 4.120 0.000 0.000 0.297 76 V C 0.351 176.290 176.094 -0.259 0.000 1.024 76 V CA 0.439 62.671 62.300 -0.114 0.000 1.105 76 V CB 0.510 32.277 31.823 -0.092 0.000 0.938 76 V HN 0.657 nan 8.190 nan 0.000 0.482 77 D N 3.985 124.181 120.400 -0.340 0.000 2.479 77 D HA 0.073 4.713 4.640 0.000 0.000 0.218 77 D C 0.587 176.597 176.300 -0.483 0.000 1.131 77 D CA -0.335 53.257 54.000 -0.681 0.000 0.916 77 D CB 0.460 40.941 40.800 -0.532 0.000 1.022 77 D HN 0.589 nan 8.370 nan 0.000 0.515 78 Y N 3.639 123.506 120.300 -0.721 0.000 2.207 78 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 78 Y C 1.119 176.497 175.900 -0.871 0.000 1.156 78 Y CA 1.721 59.346 58.100 -0.792 0.000 1.182 78 Y CB -0.079 37.772 38.460 -1.014 0.000 0.979 78 Y HN 0.318 nan 8.280 nan 0.000 0.521 79 F N -0.058 119.645 119.950 -0.412 0.000 2.149 79 F HA -0.046 4.481 4.527 0.000 0.000 0.294 79 F C 2.248 177.917 175.800 -0.219 0.000 1.095 79 F CA 1.339 59.046 58.000 -0.489 0.000 1.276 79 F CB -0.670 38.055 39.000 -0.459 0.000 1.023 79 F HN -0.204 nan 8.300 nan 0.000 0.480 80 K N 0.148 120.535 120.400 -0.022 0.000 2.148 80 K HA -0.146 4.174 4.320 0.000 0.000 0.204 80 K C 1.943 178.578 176.600 0.059 0.000 1.050 80 K CA 1.090 57.421 56.287 0.074 0.000 0.942 80 K CB -0.300 32.177 32.500 -0.037 0.000 0.724 80 K HN 0.389 nan 8.250 nan 0.000 0.446 81 Q N 0.252 119.977 119.800 -0.125 0.000 2.297 81 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 81 Q C 2.045 177.916 176.000 -0.216 0.000 0.962 81 Q CA 1.382 57.091 55.803 -0.156 0.000 0.879 81 Q CB 0.092 28.693 28.738 -0.228 0.000 0.947 81 Q HN 0.315 nan 8.270 nan 0.000 0.462 82 S N -0.449 115.039 115.700 -0.354 0.000 2.481 82 S HA -0.038 4.432 4.470 0.000 0.000 0.231 82 S C 0.460 174.795 174.600 -0.442 0.000 0.996 82 S CA 0.073 57.984 58.200 -0.480 0.000 0.942 82 S CB -0.127 62.678 63.200 -0.658 0.000 0.768 82 S HN 0.090 nan 8.310 nan 0.000 0.520 83 F N 2.457 122.404 119.950 -0.004 0.000 2.370 83 F HA 0.423 4.950 4.527 0.000 0.000 0.319 83 F C -0.847 174.962 175.800 0.015 0.000 1.129 83 F CA -2.246 55.786 58.000 0.052 0.000 1.109 83 F CB 0.546 39.612 39.000 0.111 0.000 1.262 83 F HN -0.110 nan 8.300 nan 0.000 0.534 84 P HA -0.104 nan 4.420 nan 0.000 0.226 84 P C 0.617 178.043 177.300 0.211 0.000 1.153 84 P CA 1.217 64.478 63.100 0.268 0.000 0.777 84 P CB 0.231 32.016 31.700 0.142 0.000 0.794 85 E N 0.394 120.626 120.200 0.054 0.000 2.085 85 E HA 0.095 4.445 4.350 0.000 0.000 0.194 85 E C 1.454 178.024 176.600 -0.050 0.000 0.994 85 E CA 1.476 57.875 56.400 -0.002 0.000 0.801 85 E CB -0.824 28.846 29.700 -0.049 0.000 0.743 85 E HN 0.407 nan 8.360 nan 0.000 0.453 86 G N -0.937 107.674 108.800 -0.314 0.000 2.526 86 G HA2 0.005 3.965 3.960 0.000 0.000 0.250 86 G HA3 0.005 3.965 3.960 0.000 0.000 0.250 86 G C -1.051 173.687 174.900 -0.269 0.000 1.289 86 G CA -0.497 44.279 45.100 -0.539 0.000 0.947 86 G HN 0.391 nan 8.290 nan 0.000 0.517 87 Y N -1.996 118.138 120.300 -0.277 0.000 2.725 87 Y HA 0.861 5.411 4.550 0.000 0.000 0.333 87 Y C -0.136 175.788 175.900 0.040 0.000 1.242 87 Y CA -0.481 57.565 58.100 -0.090 0.000 1.059 87 Y CB 0.953 39.390 38.460 -0.038 0.000 1.306 87 Y HN 1.967 nan 8.280 nan 0.000 0.454 88 S N 1.074 116.793 115.700 0.032 0.000 2.595 88 S HA 0.847 5.317 4.470 0.000 0.000 0.281 88 S C -1.556 173.145 174.600 0.167 0.000 1.117 88 S CA -0.613 57.510 58.200 -0.128 0.000 0.873 88 S CB 2.159 65.295 63.200 -0.108 0.000 1.108 88 S HN 1.478 nan 8.310 nan 0.000 0.477 89 W N 0.177 121.453 121.300 -0.039 0.000 3.107 89 W HA 0.777 5.438 4.660 0.000 0.000 0.331 89 W C -1.580 174.859 176.519 -0.134 0.000 1.204 89 W CA -0.792 56.524 57.345 -0.049 0.000 1.184 89 W CB 0.843 30.283 29.460 -0.033 0.000 1.421 89 W HN 0.739 nan 8.180 nan 0.000 0.544 90 E N 1.796 122.157 120.200 0.268 0.000 2.288 90 E HA 0.639 4.989 4.350 0.000 0.000 0.268 90 E C -1.176 175.526 176.600 0.169 0.000 0.885 90 E CA -1.104 55.376 56.400 0.134 0.000 0.767 90 E CB 3.454 33.153 29.700 -0.002 0.000 1.220 90 E HN 0.395 nan 8.360 nan 0.000 0.427 91 R N 1.117 121.683 120.500 0.110 0.000 2.604 91 R HA 0.425 4.765 4.340 0.000 0.000 0.270 91 R C -1.764 174.453 176.300 -0.139 0.000 1.052 91 R CA -0.438 55.629 56.100 -0.056 0.000 0.902 91 R CB 2.079 32.300 30.300 -0.131 0.000 1.233 91 R HN 0.495 nan 8.270 nan 0.000 0.455 92 S N 4.039 119.632 115.700 -0.179 0.000 2.478 92 S HA 0.564 5.034 4.470 0.000 0.000 0.312 92 S C -0.792 173.671 174.600 -0.228 0.000 1.094 92 S CA -0.691 57.401 58.200 -0.179 0.000 1.081 92 S CB 0.877 64.005 63.200 -0.118 0.000 1.007 92 S HN 0.555 nan 8.310 nan 0.000 0.475 93 M N 4.779 124.229 119.600 -0.250 0.000 2.043 93 M HA 0.324 4.804 4.480 0.000 0.000 0.322 93 M C -0.318 175.895 176.300 -0.145 0.000 0.962 93 M CA -0.183 54.950 55.300 -0.279 0.000 0.927 93 M CB 1.039 33.373 32.600 -0.443 0.000 1.466 93 M HN 0.612 nan 8.290 nan 0.000 0.412 94 N N 2.497 121.121 118.700 -0.126 0.000 2.500 94 N HA 0.278 5.018 4.740 0.000 0.000 0.236 94 N C -1.509 173.933 175.510 -0.113 0.000 1.022 94 N CA -0.374 52.634 53.050 -0.071 0.000 0.935 94 N CB 0.708 39.168 38.487 -0.044 0.000 1.147 94 N HN 0.428 nan 8.380 nan 0.000 0.512 95 Y N 1.190 121.492 120.300 0.003 0.000 2.304 95 Y HA 0.031 4.581 4.550 0.000 0.000 0.327 95 Y C 1.815 177.705 175.900 -0.017 0.000 1.209 95 Y CA -0.318 57.759 58.100 -0.038 0.000 1.299 95 Y CB 0.895 39.383 38.460 0.047 0.000 1.249 95 Y HN 0.584 nan 8.280 nan 0.000 0.519 96 E N -0.032 120.229 120.200 0.101 0.000 2.267 96 E HA -0.229 4.121 4.350 0.000 0.000 0.197 96 E C 0.290 177.006 176.600 0.194 0.000 0.998 96 E CA 1.572 58.051 56.400 0.131 0.000 0.830 96 E CB -0.177 29.597 29.700 0.123 0.000 0.751 96 E HN 0.763 nan 8.360 nan 0.000 0.491 97 D N -0.578 120.006 120.400 0.306 0.000 2.358 97 D HA 0.130 4.770 4.640 0.000 0.000 0.224 97 D C 1.262 177.644 176.300 0.136 0.000 1.123 97 D CA 0.338 54.479 54.000 0.235 0.000 0.833 97 D CB 0.510 41.483 40.800 0.288 0.000 0.946 97 D HN 0.340 nan 8.370 nan 0.000 0.505 98 G N -0.583 108.277 108.800 0.100 0.000 2.234 98 G HA2 -0.180 3.780 3.960 0.000 0.000 0.235 98 G HA3 -0.180 3.780 3.960 0.000 0.000 0.235 98 G C 0.716 175.555 174.900 -0.102 0.000 0.997 98 G CA -0.117 44.989 45.100 0.009 0.000 0.623 98 G HN 0.780 nan 8.290 nan 0.000 0.514 99 G N 0.541 109.226 108.800 -0.191 0.000 2.365 99 G HA2 0.494 4.454 3.960 0.000 0.000 0.249 99 G HA3 0.494 4.454 3.960 0.000 0.000 0.249 99 G C -0.097 174.547 174.900 -0.427 0.000 1.288 99 G CA 0.163 44.780 45.100 -0.805 0.000 0.887 99 G HN 0.536 nan 8.290 nan 0.000 0.524 100 I N 1.163 121.471 120.570 -0.437 0.000 2.498 100 I HA 0.302 4.472 4.170 0.000 0.000 0.290 100 I C -0.484 175.559 176.117 -0.125 0.000 1.032 100 I CA -0.887 60.325 61.300 -0.148 0.000 1.073 100 I CB 1.388 39.311 38.000 -0.129 0.000 1.251 100 I HN 0.278 nan 8.210 nan 0.000 0.426 101 C N 5.111 124.394 119.300 -0.028 0.000 2.369 101 C HA 0.512 4.972 4.460 0.000 0.000 0.322 101 C C 0.183 174.985 174.990 -0.313 0.000 1.258 101 C CA -0.640 58.266 59.018 -0.186 0.000 1.487 101 C CB 0.786 28.489 27.740 -0.062 0.000 2.165 101 C HN 0.644 nan 8.230 nan 0.000 0.483 102 N N 1.782 120.250 118.700 -0.388 0.000 2.399 102 N HA 0.818 5.558 4.740 0.000 0.000 0.295 102 N C -0.557 174.724 175.510 -0.381 0.000 1.048 102 N CA 0.015 52.885 53.050 -0.302 0.000 0.886 102 N CB 1.888 40.251 38.487 -0.208 0.000 1.185 102 N HN 0.901 nan 8.380 nan 0.000 0.487 103 A N 0.445 123.126 122.820 -0.231 0.000 2.572 103 A HA 0.831 5.151 4.320 0.000 0.000 0.295 103 A C -0.679 176.812 177.584 -0.155 0.000 1.072 103 A CA -0.641 51.297 52.037 -0.165 0.000 0.691 103 A CB 1.190 20.181 19.000 -0.015 0.000 1.291 103 A HN 0.608 nan 8.150 nan 0.000 0.404 104 T N -1.134 113.211 114.554 -0.347 0.000 2.900 104 T HA 0.705 5.055 4.350 0.000 0.000 0.303 104 T C -0.941 173.240 174.700 -0.866 0.000 1.142 104 T CA -0.716 61.042 62.100 -0.571 0.000 1.007 104 T CB 1.656 70.327 68.868 -0.328 0.000 1.156 104 T HN 0.806 nan 8.240 nan 0.000 0.490 105 N N 0.748 118.717 118.700 -1.218 0.000 2.478 105 N HA 0.332 5.072 4.740 0.000 0.000 0.291 105 N C -2.178 172.894 175.510 -0.730 0.000 1.090 105 N CA -0.464 51.962 53.050 -1.039 0.000 0.911 105 N CB 1.737 39.322 38.487 -1.502 0.000 1.546 105 N HN 0.740 nan 8.380 nan 0.000 0.500 106 D N 4.188 124.353 120.400 -0.392 0.000 2.392 106 D HA 0.351 4.991 4.640 0.000 0.000 0.228 106 D C -0.651 175.563 176.300 -0.143 0.000 1.074 106 D CA -0.251 53.601 54.000 -0.247 0.000 0.838 106 D CB 0.787 41.503 40.800 -0.139 0.000 1.067 106 D HN 0.401 nan 8.370 nan 0.000 0.511 107 I N 3.751 124.215 120.570 -0.176 0.000 2.330 107 I HA 0.293 4.463 4.170 0.000 0.000 0.289 107 I C 0.576 176.821 176.117 0.213 0.000 1.001 107 I CA -0.525 60.806 61.300 0.052 0.000 1.193 107 I CB 1.495 39.452 38.000 -0.073 0.000 1.345 107 I HN 0.338 nan 8.210 nan 0.000 0.461 108 T N 3.656 118.396 114.554 0.310 0.000 2.940 108 T HA 0.739 5.089 4.350 0.000 0.000 0.288 108 T C -0.789 174.145 174.700 0.389 0.000 1.045 108 T CA -0.871 61.413 62.100 0.307 0.000 1.018 108 T CB 2.335 71.302 68.868 0.166 0.000 1.151 108 T HN 0.286 nan 8.240 nan 0.000 0.529 109 L N 1.346 122.750 121.223 0.303 0.000 2.381 109 L HA 0.711 5.051 4.340 0.000 0.000 0.274 109 L C -1.604 175.296 176.870 0.050 0.000 0.988 109 L CA -0.345 54.578 54.840 0.138 0.000 0.824 109 L CB 1.741 43.884 42.059 0.139 0.000 1.263 109 L HN 0.877 nan 8.230 nan 0.000 0.410 110 D N 4.137 124.527 120.400 -0.017 0.000 2.446 110 D HA 0.604 5.244 4.640 0.000 0.000 0.251 110 D C 0.701 176.967 176.300 -0.056 0.000 1.137 110 D CA 0.869 54.860 54.000 -0.016 0.000 0.890 110 D CB 1.014 41.814 40.800 -0.000 0.000 1.071 110 D HN 0.911 nan 8.370 nan 0.000 0.528 111 G N 4.620 113.389 108.800 -0.052 0.000 2.601 111 G HA2 -0.334 3.626 3.960 0.000 0.000 0.306 111 G HA3 -0.334 3.626 3.960 0.000 0.000 0.306 111 G C 0.590 175.420 174.900 -0.118 0.000 1.172 111 G CA 0.636 45.699 45.100 -0.062 0.000 0.966 111 G HN 0.641 nan 8.290 nan 0.000 0.542 112 D N 0.036 120.362 120.400 -0.123 0.000 2.440 112 D HA 0.355 4.995 4.640 0.000 0.000 0.216 112 D C 0.418 176.579 176.300 -0.232 0.000 1.150 112 D CA 0.504 54.401 54.000 -0.173 0.000 0.832 112 D CB -0.275 40.472 40.800 -0.088 0.000 0.992 112 D HN 0.667 nan 8.370 nan 0.000 0.502 113 C N 1.301 120.469 119.300 -0.220 0.000 2.319 113 C HA 0.529 4.989 4.460 0.000 0.000 0.323 113 C C -0.680 174.194 174.990 -0.194 0.000 1.277 113 C CA -0.744 58.171 59.018 -0.173 0.000 1.517 113 C CB -0.818 26.879 27.740 -0.072 0.000 2.206 113 C HN 0.234 nan 8.230 nan 0.000 0.486 114 Y N 5.210 125.509 120.300 -0.001 0.000 2.346 114 Y HA 0.514 5.064 4.550 0.000 0.000 0.330 114 Y C 0.737 176.631 175.900 -0.010 0.000 1.178 114 Y CA -0.040 58.093 58.100 0.055 0.000 1.331 114 Y CB 0.581 39.152 38.460 0.185 0.000 1.253 114 Y HN 0.465 nan 8.280 nan 0.000 0.529 115 I N 4.216 124.941 120.570 0.257 0.000 2.389 115 I HA 0.215 4.385 4.170 0.000 0.000 0.288 115 I C -1.246 175.074 176.117 0.339 0.000 0.999 115 I CA -0.980 60.412 61.300 0.155 0.000 1.129 115 I CB 0.865 38.935 38.000 0.118 0.000 1.288 115 I HN 0.412 nan 8.210 nan 0.000 0.444 116 Y N 4.111 124.485 120.300 0.124 0.000 2.341 116 Y HA 0.385 4.935 4.550 0.000 0.000 0.337 116 Y C 0.267 176.187 175.900 0.034 0.000 1.014 116 Y CA -1.674 56.471 58.100 0.074 0.000 1.111 116 Y CB 1.162 39.693 38.460 0.119 0.000 1.194 116 Y HN 0.510 nan 8.280 nan 0.000 0.462 117 E N 4.500 124.774 120.200 0.124 0.000 2.101 117 E HA 0.477 4.827 4.350 0.000 0.000 0.260 117 E C -1.356 175.218 176.600 -0.043 0.000 0.897 117 E CA -0.222 56.201 56.400 0.038 0.000 0.744 117 E CB 0.440 30.139 29.700 -0.002 0.000 1.140 117 E HN 0.637 nan 8.360 nan 0.000 0.419 118 I N 3.391 123.958 120.570 -0.005 0.000 2.412 118 I HA 0.433 4.603 4.170 0.000 0.000 0.296 118 I C -0.124 175.953 176.117 -0.066 0.000 0.987 118 I CA -0.927 60.328 61.300 -0.076 0.000 1.180 118 I CB 1.621 39.623 38.000 0.004 0.000 1.340 118 I HN 0.317 nan 8.210 nan 0.000 0.455 119 R N 5.556 125.990 120.500 -0.110 0.000 2.561 119 R HA 0.556 4.896 4.340 0.000 0.000 0.297 119 R C -1.992 174.293 176.300 -0.023 0.000 0.969 119 R CA -0.499 55.554 56.100 -0.078 0.000 0.879 119 R CB 1.117 31.351 30.300 -0.109 0.000 1.178 119 R HN 0.467 nan 8.270 nan 0.000 0.445 120 F N 3.453 123.314 119.950 -0.149 0.000 2.539 120 F HA 0.532 5.059 4.527 0.000 0.000 0.318 120 F C -1.381 174.379 175.800 -0.068 0.000 1.135 120 F CA -0.615 57.331 58.000 -0.090 0.000 0.915 120 F CB 1.981 40.960 39.000 -0.034 0.000 1.176 120 F HN 0.533 nan 8.300 nan 0.000 0.440 121 D N 4.549 124.712 120.400 -0.396 0.000 2.602 121 D HA 0.347 4.987 4.640 0.000 0.000 0.245 121 D C -0.669 175.479 176.300 -0.254 0.000 1.325 121 D CA -0.363 53.533 54.000 -0.173 0.000 0.952 121 D CB 2.049 42.775 40.800 -0.124 0.000 1.317 121 D HN 0.784 nan 8.370 nan 0.000 0.577 122 G N 0.539 109.332 108.800 -0.012 0.000 2.416 122 G HA2 0.645 4.605 3.960 0.000 0.000 0.329 122 G HA3 0.645 4.605 3.960 0.000 0.000 0.329 122 G C -0.127 174.832 174.900 0.099 0.000 1.173 122 G CA -0.579 44.577 45.100 0.094 0.000 0.929 122 G HN 0.320 nan 8.290 nan 0.000 0.475 123 V N -0.444 119.437 119.914 -0.055 0.000 3.130 123 V HA 0.691 4.811 4.120 0.000 0.000 0.310 123 V C 0.216 176.171 176.094 -0.231 0.000 1.158 123 V CA -1.203 61.055 62.300 -0.070 0.000 1.029 123 V CB 1.850 33.634 31.823 -0.065 0.000 1.057 123 V HN 0.737 nan 8.190 nan 0.000 0.436 124 N N -0.573 118.061 118.700 -0.110 0.000 2.741 124 N HA -0.185 4.555 4.740 0.000 0.000 0.250 124 N C -0.754 174.667 175.510 -0.149 0.000 1.115 124 N CA 1.122 54.102 53.050 -0.116 0.000 0.724 124 N CB -1.514 36.896 38.487 -0.128 0.000 1.090 124 N HN 0.741 nan 8.380 nan 0.000 0.558 125 F N 1.235 121.196 119.950 0.018 0.000 2.445 125 F HA 0.297 4.824 4.527 0.000 0.000 0.359 125 F C -1.375 174.430 175.800 0.009 0.000 1.101 125 F CA -1.839 56.164 58.000 0.005 0.000 1.177 125 F CB 0.440 39.423 39.000 -0.028 0.000 1.110 125 F HN -0.139 nan 8.300 nan 0.000 0.522 126 P HA 0.087 nan 4.420 nan 0.000 0.268 126 P C 0.088 177.438 177.300 0.084 0.000 1.205 126 P CA 0.047 63.207 63.100 0.101 0.000 0.771 126 P CB 0.983 32.726 31.700 0.072 0.000 0.858 127 A N 3.620 126.475 122.820 0.059 0.000 1.972 127 A HA -0.201 4.119 4.320 0.000 0.000 0.219 127 A C 1.488 179.076 177.584 0.008 0.000 1.169 127 A CA 1.844 53.903 52.037 0.036 0.000 0.635 127 A CB -1.086 17.933 19.000 0.032 0.000 0.810 127 A HN 0.704 nan 8.150 nan 0.000 0.446 128 N N 0.042 118.745 118.700 0.005 0.000 2.314 128 N HA 0.203 4.943 4.740 0.000 0.000 0.200 128 N C 0.610 176.096 175.510 -0.039 0.000 1.135 128 N CA 0.556 53.596 53.050 -0.016 0.000 0.835 128 N CB -0.616 37.865 38.487 -0.009 0.000 0.989 128 N HN 0.258 nan 8.380 nan 0.000 0.478 129 G N 0.874 109.650 108.800 -0.040 0.000 2.562 129 G HA2 0.304 4.264 3.960 0.000 0.000 0.275 129 G HA3 0.304 4.264 3.960 0.000 0.000 0.275 129 G C -1.436 173.355 174.900 -0.182 0.000 1.196 129 G CA -1.282 43.758 45.100 -0.100 0.000 0.908 129 G HN 0.000 nan 8.290 nan 0.000 0.524 130 P HA -0.075 nan 4.420 nan 0.000 0.222 130 P C 1.784 178.906 177.300 -0.296 0.000 1.147 130 P CA 0.525 63.420 63.100 -0.342 0.000 0.790 130 P CB 0.246 31.631 31.700 -0.525 0.000 0.780 131 V N 0.101 119.823 119.914 -0.319 0.000 2.273 131 V HA -0.163 3.957 4.120 0.000 0.000 0.242 131 V C 2.641 178.591 176.094 -0.241 0.000 1.035 131 V CA 1.664 63.761 62.300 -0.339 0.000 1.013 131 V CB -1.065 30.362 31.823 -0.660 0.000 0.652 131 V HN 0.003 nan 8.190 nan 0.000 0.452 132 M N -0.426 119.070 119.600 -0.174 0.000 2.374 132 M HA -0.076 4.404 4.480 0.000 0.000 0.264 132 M C 1.905 178.154 176.300 -0.085 0.000 1.067 132 M CA 1.316 56.565 55.300 -0.086 0.000 1.103 132 M CB -1.104 31.486 32.600 -0.018 0.000 1.402 132 M HN 0.417 nan 8.290 nan 0.000 0.444 133 Q N 0.313 120.051 119.800 -0.104 0.000 2.319 133 Q HA 0.075 4.415 4.340 0.000 0.000 0.202 133 Q C -0.340 175.596 176.000 -0.107 0.000 0.896 133 Q CA -0.152 55.595 55.803 -0.093 0.000 0.942 133 Q CB 0.287 28.974 28.738 -0.085 0.000 1.083 133 Q HN 0.397 nan 8.270 nan 0.000 0.510 134 K N 0.637 120.955 120.400 -0.138 0.000 3.419 134 K HA -0.220 4.100 4.320 0.000 0.000 0.272 134 K C -0.030 176.494 176.600 -0.127 0.000 0.973 134 K CA 0.391 56.586 56.287 -0.153 0.000 0.749 134 K CB -0.913 31.499 32.500 -0.148 0.000 1.403 134 K HN 0.226 nan 8.250 nan 0.000 0.456 135 R N 0.360 120.776 120.500 -0.140 0.000 2.507 135 R HA 0.017 4.357 4.340 0.000 0.000 0.298 135 R C 0.510 176.736 176.300 -0.124 0.000 0.999 135 R CA 0.420 56.449 56.100 -0.119 0.000 1.082 135 R CB 0.616 30.842 30.300 -0.124 0.000 1.246 135 R HN 0.456 nan 8.270 nan 0.000 0.553 136 T N -3.209 111.262 114.554 -0.139 0.000 2.909 136 T HA 0.303 4.653 4.350 0.000 0.000 0.286 136 T C 1.172 175.812 174.700 -0.100 0.000 1.002 136 T CA -0.767 61.252 62.100 -0.135 0.000 1.074 136 T CB 2.116 70.878 68.868 -0.176 0.000 0.984 136 T HN -0.217 nan 8.240 nan 0.000 0.495 137 V N 1.877 121.742 119.914 -0.082 0.000 2.599 137 V HA 0.341 4.461 4.120 0.000 0.000 0.237 137 V C 0.677 176.768 176.094 -0.005 0.000 1.081 137 V CA 1.080 63.363 62.300 -0.029 0.000 1.107 137 V CB -0.591 31.221 31.823 -0.018 0.000 0.808 137 V HN 1.150 nan 8.190 nan 0.000 0.486 138 K N -1.851 118.537 120.400 -0.020 0.000 2.658 138 K HA 0.231 4.551 4.320 0.000 0.000 0.293 138 K C -2.132 174.496 176.600 0.047 0.000 1.026 138 K CA -0.847 55.468 56.287 0.048 0.000 0.871 138 K CB 0.713 33.304 32.500 0.152 0.000 1.524 138 K HN 0.036 nan 8.250 nan 0.000 0.400 139 W N 1.630 123.047 121.300 0.194 0.000 2.316 139 W HA 0.261 4.921 4.660 0.000 0.000 0.321 139 W C 0.439 177.065 176.519 0.178 0.000 1.203 139 W CA -0.252 57.202 57.345 0.180 0.000 1.214 139 W CB 0.982 30.543 29.460 0.170 0.000 1.169 139 W HN 0.330 nan 8.180 nan 0.000 0.561 140 E N 2.579 123.026 120.200 0.411 0.000 2.345 140 E HA 0.233 4.583 4.350 0.000 0.000 0.259 140 E C -1.995 174.681 176.600 0.126 0.000 1.117 140 E CA -1.661 54.870 56.400 0.219 0.000 0.913 140 E CB -0.080 29.704 29.700 0.140 0.000 1.057 140 E HN 0.012 nan 8.360 nan 0.000 0.432 141 P HA 0.014 nan 4.420 nan 0.000 0.271 141 P C -0.605 176.671 177.300 -0.041 0.000 1.233 141 P CA 0.164 63.176 63.100 -0.148 0.000 0.789 141 P CB 0.622 32.107 31.700 -0.359 0.000 0.951 142 S N -1.039 114.660 115.700 -0.001 0.000 2.671 142 S HA 0.689 5.159 4.470 0.000 0.000 0.277 142 S C -1.206 173.422 174.600 0.046 0.000 1.165 142 S CA -0.642 57.548 58.200 -0.016 0.000 0.822 142 S CB 1.247 64.386 63.200 -0.100 0.000 1.150 142 S HN 0.223 nan 8.310 nan 0.000 0.479 143 T N 1.400 115.974 114.554 0.034 0.000 2.864 143 T HA 0.445 4.795 4.350 0.000 0.000 0.299 143 T C -0.865 173.891 174.700 0.092 0.000 1.011 143 T CA -0.420 61.730 62.100 0.084 0.000 0.975 143 T CB 1.121 70.030 68.868 0.069 0.000 0.962 143 T HN 0.703 nan 8.240 nan 0.000 0.448 144 E N 2.576 122.853 120.200 0.128 0.000 2.313 144 E HA 0.321 4.671 4.350 0.000 0.000 0.276 144 E C -0.750 175.858 176.600 0.013 0.000 1.031 144 E CA -0.731 55.712 56.400 0.072 0.000 0.857 144 E CB 0.548 30.340 29.700 0.152 0.000 1.040 144 E HN 0.157 nan 8.360 nan 0.000 0.408 145 K N 3.634 124.018 120.400 -0.026 0.000 2.293 145 K HA 0.344 4.664 4.320 0.000 0.000 0.267 145 K C -1.208 175.205 176.600 -0.313 0.000 1.010 145 K CA -0.397 55.769 56.287 -0.201 0.000 0.875 145 K CB 1.013 33.515 32.500 0.003 0.000 1.106 145 K HN 0.330 nan 8.250 nan 0.000 0.450 146 L N 4.927 125.739 121.223 -0.685 0.000 2.307 146 L HA 0.564 4.904 4.340 0.000 0.000 0.284 146 L C -0.796 175.732 176.870 -0.571 0.000 1.023 146 L CA -0.759 53.731 54.840 -0.584 0.000 0.810 146 L CB 0.540 42.164 42.059 -0.724 0.000 1.231 146 L HN 0.565 nan 8.230 nan 0.000 0.423 147 Y N 0.662 120.732 120.300 -0.383 0.000 2.597 147 Y HA 0.819 5.369 4.550 0.000 0.000 0.340 147 Y C -1.037 174.799 175.900 -0.107 0.000 1.097 147 Y CA -1.659 56.324 58.100 -0.196 0.000 1.037 147 Y CB 0.863 39.316 38.460 -0.012 0.000 1.305 147 Y HN 0.151 nan 8.280 nan 0.000 0.463 148 V N 2.742 122.665 119.914 0.017 0.000 2.567 148 V HA 0.694 4.814 4.120 0.000 0.000 0.289 148 V C -0.485 175.629 176.094 0.034 0.000 1.049 148 V CA -0.402 61.858 62.300 -0.067 0.000 0.969 148 V CB 1.280 33.079 31.823 -0.040 0.000 0.995 148 V HN 0.772 nan 8.190 nan 0.000 0.471 149 R N 3.045 123.522 120.500 -0.038 0.000 2.510 149 R HA 0.393 4.733 4.340 0.000 0.000 0.287 149 R C -0.788 175.506 176.300 -0.010 0.000 1.084 149 R CA -0.306 55.809 56.100 0.024 0.000 0.934 149 R CB 0.675 31.005 30.300 0.050 0.000 1.201 149 R HN 0.712 nan 8.270 nan 0.000 0.431 150 D N 3.808 124.213 120.400 0.008 0.000 2.772 150 D HA -0.177 4.463 4.640 0.000 0.000 0.233 150 D C 0.649 176.945 176.300 -0.008 0.000 1.143 150 D CA 2.129 56.129 54.000 0.001 0.000 0.700 150 D CB -1.142 39.658 40.800 0.000 0.000 1.076 150 D HN 1.133 nan 8.370 nan 0.000 0.430 151 G N -2.021 106.772 108.800 -0.013 0.000 2.162 151 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 151 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 151 G C 0.434 175.318 174.900 -0.026 0.000 0.976 151 G CA 1.158 46.250 45.100 -0.012 0.000 0.655 151 G HN 1.353 nan 8.290 nan 0.000 0.533 152 V N -2.741 117.135 119.914 -0.063 0.000 3.046 152 V HA 0.916 5.036 4.120 0.000 0.000 0.316 152 V C 0.094 176.052 176.094 -0.226 0.000 1.104 152 V CA -1.611 60.628 62.300 -0.101 0.000 1.006 152 V CB 2.127 33.926 31.823 -0.040 0.000 1.058 152 V HN 0.732 nan 8.190 nan 0.000 0.440 153 L N 2.955 123.967 121.223 -0.351 0.000 2.292 153 L HA 0.650 4.990 4.340 0.000 0.000 0.284 153 L C -0.048 176.709 176.870 -0.188 0.000 1.065 153 L CA 0.134 54.732 54.840 -0.403 0.000 0.806 153 L CB 0.780 42.374 42.059 -0.776 0.000 1.175 153 L HN 0.774 nan 8.230 nan 0.000 0.431 154 K N 3.437 123.609 120.400 -0.380 0.000 2.208 154 K HA 0.829 5.149 4.320 0.000 0.000 0.247 154 K C -0.515 175.882 176.600 -0.338 0.000 0.953 154 K CA -0.696 55.314 56.287 -0.463 0.000 0.837 154 K CB 2.007 33.924 32.500 -0.972 0.000 1.131 154 K HN 0.764 nan 8.250 nan 0.000 0.431 155 G N 1.730 110.445 108.800 -0.141 0.000 2.733 155 G HA2 0.419 4.379 3.960 0.000 0.000 0.289 155 G HA3 0.419 4.379 3.960 0.000 0.000 0.289 155 G C -1.424 173.480 174.900 0.006 0.000 1.473 155 G CA -0.458 44.656 45.100 0.022 0.000 1.123 155 G HN 0.320 nan 8.290 nan 0.000 0.544 156 D N 0.407 120.846 120.400 0.065 0.000 2.350 156 D HA 0.648 5.288 4.640 0.000 0.000 0.245 156 D C -0.771 175.542 176.300 0.021 0.000 1.036 156 D CA -0.383 53.660 54.000 0.072 0.000 0.848 156 D CB 2.789 43.677 40.800 0.147 0.000 1.307 156 D HN 0.374 nan 8.370 nan 0.000 0.469 157 V N 1.824 121.717 119.914 -0.035 0.000 2.891 157 V HA 0.344 4.464 4.120 0.000 0.000 0.304 157 V C -1.404 174.552 176.094 -0.231 0.000 1.171 157 V CA -0.766 61.449 62.300 -0.140 0.000 0.943 157 V CB 2.028 33.706 31.823 -0.242 0.000 1.037 157 V HN 0.491 nan 8.190 nan 0.000 0.427 158 N N 7.170 125.764 118.700 -0.177 0.000 2.406 158 N HA 0.486 5.226 4.740 0.000 0.000 0.251 158 N C -0.487 174.875 175.510 -0.247 0.000 1.069 158 N CA -0.361 52.587 53.050 -0.170 0.000 0.947 158 N CB 0.670 39.103 38.487 -0.090 0.000 1.111 158 N HN 0.531 nan 8.380 nan 0.000 0.497 159 M N 1.814 121.214 119.600 -0.333 0.000 2.537 159 M HA 0.645 5.125 4.480 0.000 0.000 0.324 159 M C -0.456 175.892 176.300 0.079 0.000 1.187 159 M CA -0.833 54.294 55.300 -0.289 0.000 0.993 159 M CB 1.680 33.758 32.600 -0.870 0.000 1.666 159 M HN 0.448 nan 8.290 nan 0.000 0.461 160 A N 2.853 125.856 122.820 0.305 0.000 2.459 160 A HA 0.770 5.090 4.320 0.000 0.000 0.296 160 A C -1.455 176.361 177.584 0.386 0.000 1.039 160 A CA -0.646 51.574 52.037 0.305 0.000 0.698 160 A CB 1.316 20.394 19.000 0.129 0.000 1.261 160 A HN 0.814 nan 8.150 nan 0.000 0.405 161 L N 2.005 123.336 121.223 0.181 0.000 2.282 161 L HA 0.471 4.811 4.340 0.000 0.000 0.288 161 L C 0.882 177.805 176.870 0.089 0.000 1.033 161 L CA -0.476 54.330 54.840 -0.056 0.000 0.807 161 L CB 1.866 43.759 42.059 -0.277 0.000 1.209 161 L HN 0.760 nan 8.230 nan 0.000 0.423 162 S N 4.130 119.845 115.700 0.025 0.000 2.549 162 S HA 0.483 4.953 4.470 0.000 0.000 0.279 162 S C -0.315 174.193 174.600 -0.152 0.000 1.321 162 S CA -0.490 57.595 58.200 -0.192 0.000 1.054 162 S CB 0.293 63.434 63.200 -0.099 0.000 0.899 162 S HN 0.401 nan 8.310 nan 0.000 0.497 163 L N 4.187 125.295 121.223 -0.192 0.000 2.334 163 L HA 0.467 4.807 4.340 0.000 0.000 0.272 163 L C 1.550 178.359 176.870 -0.103 0.000 1.020 163 L CA -0.888 53.878 54.840 -0.122 0.000 0.812 163 L CB 1.060 43.058 42.059 -0.101 0.000 1.264 163 L HN 0.670 nan 8.230 nan 0.000 0.439 164 E N 2.201 122.354 120.200 -0.080 0.000 2.097 164 E HA -0.172 4.178 4.350 0.000 0.000 0.196 164 E C 1.676 178.247 176.600 -0.050 0.000 1.000 164 E CA 1.711 58.077 56.400 -0.056 0.000 0.804 164 E CB -0.008 29.663 29.700 -0.049 0.000 0.740 164 E HN 0.940 nan 8.360 nan 0.000 0.454 165 G N 0.197 108.966 108.800 -0.053 0.000 3.026 165 G HA2 0.300 4.261 3.960 0.000 0.000 0.208 165 G HA3 0.300 4.261 3.960 0.000 0.000 0.208 165 G C 0.552 175.428 174.900 -0.040 0.000 1.169 165 G CA 0.464 45.540 45.100 -0.040 0.000 0.788 165 G HN 0.482 nan 8.290 nan 0.000 0.533 166 G N -1.955 106.809 108.800 -0.060 0.000 2.619 166 G HA2 0.510 4.470 3.960 0.000 0.000 0.686 166 G HA3 0.510 4.470 3.960 0.000 0.000 0.686 166 G C 0.379 175.230 174.900 -0.083 0.000 1.256 166 G CA -0.026 45.034 45.100 -0.067 0.000 0.826 166 G HN 2.140 nan 8.290 nan 0.000 0.619 167 G N -0.241 108.499 108.800 -0.101 0.000 2.728 167 G HA2 0.387 4.347 3.960 0.000 0.000 0.294 167 G HA3 0.387 4.347 3.960 0.000 0.000 0.294 167 G C -0.496 174.258 174.900 -0.243 0.000 1.342 167 G CA 0.724 45.797 45.100 -0.046 0.000 0.866 167 G HN 2.123 nan 8.290 nan 0.000 0.534 168 H N -1.832 117.285 119.070 0.079 0.000 2.865 168 H HA 0.655 5.211 4.556 0.000 0.000 0.372 168 H C -1.102 174.342 175.328 0.193 0.000 1.173 168 H CA -0.414 55.701 56.048 0.113 0.000 1.147 168 H CB 1.893 31.711 29.762 0.093 0.000 1.805 168 H HN 0.758 nan 8.280 nan 0.000 0.553 169 Y N 1.888 122.292 120.300 0.174 0.000 2.376 169 Y HA 0.396 4.946 4.550 0.000 0.000 0.326 169 Y C -0.836 175.196 175.900 0.219 0.000 0.970 169 Y CA -1.039 57.157 58.100 0.160 0.000 1.248 169 Y CB 0.515 39.038 38.460 0.106 0.000 1.117 169 Y HN 0.477 nan 8.280 nan 0.000 0.476 170 R N 3.996 124.527 120.500 0.052 0.000 2.490 170 R HA 0.498 4.838 4.340 0.000 0.000 0.278 170 R C -1.009 175.193 176.300 -0.164 0.000 1.069 170 R CA -0.234 55.853 56.100 -0.022 0.000 1.080 170 R CB 1.189 31.501 30.300 0.020 0.000 1.030 170 R HN 0.785 nan 8.270 nan 0.000 0.491 171 C N 2.072 121.300 119.300 -0.120 0.000 2.782 171 C HA 0.358 4.818 4.460 0.000 0.000 0.328 171 C C -1.538 173.368 174.990 -0.140 0.000 1.145 171 C CA -0.691 58.178 59.018 -0.247 0.000 1.358 171 C CB 1.569 29.051 27.740 -0.429 0.000 1.841 171 C HN 0.701 nan 8.230 nan 0.000 0.477 172 D N 4.199 124.553 120.400 -0.077 0.000 2.303 172 D HA 0.497 5.137 4.640 0.000 0.000 0.236 172 D C -0.676 175.724 176.300 0.167 0.000 1.068 172 D CA 0.029 54.023 54.000 -0.010 0.000 0.830 172 D CB 0.990 41.778 40.800 -0.020 0.000 1.109 172 D HN 0.325 nan 8.370 nan 0.000 0.496 173 F N 1.429 121.264 119.950 -0.192 0.000 2.399 173 F HA 0.408 4.935 4.527 0.000 0.000 0.334 173 F C 0.861 176.569 175.800 -0.153 0.000 1.097 173 F CA -0.785 57.093 58.000 -0.205 0.000 1.076 173 F CB 1.147 39.988 39.000 -0.265 0.000 1.162 173 F HN -0.086 nan 8.300 nan 0.000 0.495 174 K N 2.140 122.543 120.400 0.006 0.000 2.640 174 K HA 0.436 4.756 4.320 0.000 0.000 0.245 174 K C -1.056 175.463 176.600 -0.134 0.000 0.962 174 K CA -0.459 55.804 56.287 -0.040 0.000 0.896 174 K CB 1.986 34.470 32.500 -0.027 0.000 1.147 174 K HN 0.552 nan 8.250 nan 0.000 0.445 175 T N 1.168 115.601 114.554 -0.202 0.000 2.855 175 T HA 0.387 4.737 4.350 0.000 0.000 0.281 175 T C -0.297 174.152 174.700 -0.419 0.000 1.007 175 T CA -0.500 61.371 62.100 -0.381 0.000 1.009 175 T CB 1.699 70.168 68.868 -0.666 0.000 0.983 175 T HN 0.265 nan 8.240 nan 0.000 0.455 176 T N 2.904 117.237 114.554 -0.368 0.000 2.809 176 T HA 0.496 4.846 4.350 0.000 0.000 0.284 176 T C -1.193 173.388 174.700 -0.197 0.000 0.992 176 T CA -0.478 61.477 62.100 -0.241 0.000 0.957 176 T CB 0.299 69.106 68.868 -0.102 0.000 0.942 176 T HN 0.402 nan 8.240 nan 0.000 0.439 177 Y N 2.042 122.408 120.300 0.111 0.000 2.341 177 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 177 Y C 0.679 176.726 175.900 0.245 0.000 1.014 177 Y CA -0.946 57.336 58.100 0.304 0.000 1.111 177 Y CB 1.335 39.995 38.460 0.333 0.000 1.194 177 Y HN 0.335 nan 8.280 nan 0.000 0.462 178 K N 2.526 123.227 120.400 0.502 0.000 2.604 178 K HA 0.663 4.983 4.320 0.000 0.000 0.247 178 K C -0.820 175.974 176.600 0.323 0.000 0.956 178 K CA -0.686 55.806 56.287 0.342 0.000 0.896 178 K CB 1.741 34.350 32.500 0.182 0.000 1.131 178 K HN 0.757 nan 8.250 nan 0.000 0.440 179 A N 2.437 125.397 122.820 0.233 0.000 2.462 179 A HA 0.090 4.410 4.320 0.000 0.000 0.243 179 A C 0.884 178.456 177.584 -0.020 0.000 1.076 179 A CA -0.082 51.926 52.037 -0.050 0.000 0.773 179 A CB 0.422 19.140 19.000 -0.470 0.000 1.010 179 A HN 0.719 nan 8.150 nan 0.000 0.493 180 K N 0.347 120.715 120.400 -0.053 0.000 2.097 180 K HA -0.055 4.265 4.320 0.000 0.000 0.206 180 K C 0.551 177.121 176.600 -0.050 0.000 1.049 180 K CA 1.481 57.743 56.287 -0.041 0.000 0.933 180 K CB 0.012 32.481 32.500 -0.051 0.000 0.717 180 K HN 0.568 nan 8.250 nan 0.000 0.442 181 K N -0.204 120.143 120.400 -0.087 0.000 2.258 181 K HA 0.318 4.638 4.320 0.000 0.000 0.236 181 K C -0.614 175.931 176.600 -0.091 0.000 1.008 181 K CA -0.950 55.291 56.287 -0.077 0.000 0.869 181 K CB 1.710 34.161 32.500 -0.081 0.000 1.171 181 K HN -0.317 nan 8.250 nan 0.000 0.447 182 V N 1.847 121.724 119.914 -0.063 0.000 2.521 182 V HA 0.124 4.244 4.120 0.000 0.000 0.286 182 V C 0.183 176.222 176.094 -0.092 0.000 1.034 182 V CA -0.272 61.997 62.300 -0.052 0.000 1.045 182 V CB 0.808 32.614 31.823 -0.027 0.000 0.974 182 V HN 0.328 nan 8.190 nan 0.000 0.480 183 V N 4.444 124.291 119.914 -0.112 0.000 2.914 183 V HA 0.354 4.474 4.120 0.000 0.000 0.314 183 V C -0.000 176.060 176.094 -0.057 0.000 1.084 183 V CA -0.854 61.342 62.300 -0.174 0.000 0.963 183 V CB 2.005 33.547 31.823 -0.468 0.000 1.025 183 V HN 0.929 nan 8.190 nan 0.000 0.432 184 Q N 2.279 122.043 119.800 -0.060 0.000 2.300 184 Q HA 0.259 4.599 4.340 0.000 0.000 0.280 184 Q C -1.080 174.945 176.000 0.041 0.000 1.033 184 Q CA 0.060 55.854 55.803 -0.015 0.000 0.903 184 Q CB 0.504 29.221 28.738 -0.035 0.000 1.195 184 Q HN 0.579 nan 8.270 nan 0.000 0.386 185 L N 7.326 128.572 121.223 0.038 0.000 2.326 185 L HA 0.470 4.810 4.340 0.000 0.000 0.278 185 L C -1.781 175.077 176.870 -0.020 0.000 1.092 185 L CA -1.984 52.864 54.840 0.015 0.000 0.810 185 L CB 0.784 42.831 42.059 -0.020 0.000 1.153 185 L HN 0.667 nan 8.230 nan 0.000 0.439 186 P HA 0.208 nan 4.420 nan 0.000 0.278 186 P C -1.115 176.199 177.300 0.024 0.000 1.258 186 P CA -0.607 62.472 63.100 -0.034 0.000 0.811 186 P CB 1.243 32.905 31.700 -0.065 0.000 1.063 187 D N -0.529 119.901 120.400 0.051 0.000 2.411 187 D HA 0.099 4.739 4.640 0.000 0.000 0.251 187 D C -0.153 176.256 176.300 0.182 0.000 1.201 187 D CA -0.079 53.981 54.000 0.101 0.000 0.996 187 D CB 0.224 41.075 40.800 0.085 0.000 1.101 187 D HN 0.337 nan 8.370 nan 0.000 0.504 188 Y N 1.868 122.187 120.300 0.032 0.000 2.721 188 Y HA -0.050 4.500 4.550 0.000 0.000 0.329 188 Y C 0.740 176.560 175.900 -0.133 0.000 1.211 188 Y CA 0.904 58.969 58.100 -0.058 0.000 1.512 188 Y CB -0.059 38.341 38.460 -0.099 0.000 1.249 188 Y HN 0.330 nan 8.280 nan 0.000 0.549 189 H N 3.614 122.274 119.070 -0.684 0.000 2.928 189 H HA 0.492 5.048 4.556 0.000 0.000 0.285 189 H C -1.961 172.686 175.328 -1.135 0.000 1.438 189 H CA -1.288 54.318 56.048 -0.736 0.000 1.176 189 H CB 0.810 30.407 29.762 -0.276 0.000 1.864 189 H HN 0.482 nan 8.280 nan 0.000 0.567 190 F N -0.568 119.190 119.950 -0.320 0.000 2.603 190 F HA 0.596 5.123 4.527 0.000 0.000 0.317 190 F C -0.481 174.983 175.800 -0.561 0.000 1.066 190 F CA -1.085 56.612 58.000 -0.506 0.000 0.941 190 F CB 2.493 41.145 39.000 -0.580 0.000 1.291 190 F HN 0.276 nan 8.300 nan 0.000 0.472 191 V N 1.562 121.328 119.914 -0.246 0.000 2.524 191 V HA 0.296 4.416 4.120 0.000 0.000 0.297 191 V C -1.115 174.809 176.094 -0.284 0.000 1.035 191 V CA -0.837 61.267 62.300 -0.327 0.000 0.867 191 V CB 1.611 33.219 31.823 -0.358 0.000 1.004 191 V HN 0.612 nan 8.190 nan 0.000 0.426 192 D N 3.441 123.727 120.400 -0.189 0.000 2.302 192 D HA 0.438 5.078 4.640 0.000 0.000 0.248 192 D C -0.208 175.923 176.300 -0.282 0.000 1.094 192 D CA 0.186 54.132 54.000 -0.089 0.000 0.897 192 D CB 0.679 41.480 40.800 0.003 0.000 1.200 192 D HN 0.524 nan 8.370 nan 0.000 0.429 193 H N 0.794 119.847 119.070 -0.028 0.000 2.821 193 H HA 0.361 4.917 4.556 0.000 0.000 0.373 193 H C -0.833 174.552 175.328 0.096 0.000 1.165 193 H CA -0.488 55.563 56.048 0.005 0.000 1.154 193 H CB 2.162 31.912 29.762 -0.020 0.000 1.765 193 H HN 0.377 nan 8.280 nan 0.000 0.549 194 H N 1.580 120.753 119.070 0.171 0.000 3.287 194 H HA 0.276 4.832 4.556 0.000 0.000 0.329 194 H C -1.513 173.935 175.328 0.200 0.000 1.130 194 H CA -0.397 55.750 56.048 0.165 0.000 1.593 194 H CB 0.240 30.092 29.762 0.150 0.000 1.916 194 H HN 0.594 nan 8.280 nan 0.000 0.503 195 I N 3.619 124.399 120.570 0.351 0.000 2.392 195 I HA 0.389 4.559 4.170 0.000 0.000 0.295 195 I C -0.791 175.452 176.117 0.211 0.000 0.985 195 I CA -0.234 61.210 61.300 0.239 0.000 1.221 195 I CB 0.736 38.881 38.000 0.241 0.000 1.366 195 I HN 0.600 nan 8.210 nan 0.000 0.467 196 E N 7.219 127.505 120.200 0.144 0.000 2.308 196 E HA 0.401 4.751 4.350 0.000 0.000 0.275 196 E C -1.204 175.497 176.600 0.168 0.000 0.890 196 E CA -0.676 55.796 56.400 0.120 0.000 0.754 196 E CB 2.696 32.365 29.700 -0.052 0.000 1.207 196 E HN 0.502 nan 8.360 nan 0.000 0.426 197 I N 3.774 124.456 120.570 0.187 0.000 2.322 197 I HA 0.059 4.229 4.170 0.000 0.000 0.292 197 I C 1.212 177.400 176.117 0.119 0.000 1.060 197 I CA -0.216 61.197 61.300 0.187 0.000 1.309 197 I CB 0.531 38.658 38.000 0.212 0.000 1.415 197 I HN 0.364 nan 8.210 nan 0.000 0.492 198 K N 3.758 124.200 120.400 0.070 0.000 2.186 198 K HA 0.062 4.382 4.320 0.000 0.000 0.202 198 K C 0.561 177.151 176.600 -0.016 0.000 1.052 198 K CA 0.574 56.838 56.287 -0.038 0.000 0.965 198 K CB 0.112 32.489 32.500 -0.203 0.000 0.746 198 K HN 0.743 nan 8.250 nan 0.000 0.457 199 S N -0.181 115.529 115.700 0.017 0.000 2.567 199 S HA 0.551 5.021 4.470 0.000 0.000 0.270 199 S C -1.139 173.434 174.600 -0.045 0.000 1.152 199 S CA -1.007 57.152 58.200 -0.069 0.000 0.835 199 S CB 1.617 64.758 63.200 -0.098 0.000 1.115 199 S HN 0.475 nan 8.310 nan 0.000 0.459 200 H N -1.465 117.470 119.070 -0.224 0.000 2.987 200 H HA 0.685 5.241 4.556 0.000 0.000 0.316 200 H C -1.706 173.406 175.328 -0.361 0.000 1.380 200 H CA -0.801 55.035 56.048 -0.353 0.000 1.160 200 H CB 0.117 29.505 29.762 -0.622 0.000 1.865 200 H HN 0.648 nan 8.280 nan 0.000 0.521 201 D N 0.230 120.473 120.400 -0.261 0.000 2.466 201 D HA 0.123 4.763 4.640 0.000 0.000 0.262 201 D C 1.271 177.454 176.300 -0.194 0.000 1.177 201 D CA -0.540 53.322 54.000 -0.230 0.000 1.035 201 D CB 1.111 41.827 40.800 -0.141 0.000 1.105 201 D HN 0.870 nan 8.370 nan 0.000 0.551 202 K N -0.022 120.296 120.400 -0.137 0.000 2.071 202 K HA -0.292 4.028 4.320 0.000 0.000 0.217 202 K C 0.462 177.047 176.600 -0.025 0.000 1.054 202 K CA 2.167 58.408 56.287 -0.076 0.000 0.937 202 K CB -0.638 31.832 32.500 -0.051 0.000 0.719 202 K HN 0.529 nan 8.250 nan 0.000 0.454 203 D N -1.378 119.018 120.400 -0.007 0.000 2.388 203 D HA -0.015 4.625 4.640 0.000 0.000 0.221 203 D C -0.570 175.834 176.300 0.172 0.000 1.133 203 D CA -0.615 53.434 54.000 0.082 0.000 0.831 203 D CB -0.458 40.359 40.800 0.027 0.000 0.962 203 D HN 0.437 nan 8.370 nan 0.000 0.502 204 Y N -0.243 120.011 120.300 -0.078 0.000 4.177 204 Y HA -0.309 4.241 4.550 0.000 0.000 0.227 204 Y C 1.731 177.544 175.900 -0.146 0.000 1.154 204 Y CA 0.549 58.532 58.100 -0.194 0.000 1.887 204 Y CB -2.682 35.584 38.460 -0.323 0.000 1.594 204 Y HN 0.034 nan 8.280 nan 0.000 0.668 205 S N -0.482 115.225 115.700 0.012 0.000 2.402 205 S HA -0.061 4.409 4.470 0.000 0.000 0.229 205 S C 0.775 175.373 174.600 -0.002 0.000 1.021 205 S CA 1.030 59.244 58.200 0.023 0.000 0.974 205 S CB -0.024 63.179 63.200 0.006 0.000 0.800 205 S HN 0.469 nan 8.310 nan 0.000 0.484 206 N N 0.777 119.442 118.700 -0.058 0.000 2.346 206 N HA 0.486 5.226 4.740 0.000 0.000 0.289 206 N C -1.559 173.876 175.510 -0.125 0.000 1.027 206 N CA -0.126 52.880 53.050 -0.073 0.000 0.864 206 N CB 2.480 40.927 38.487 -0.066 0.000 1.370 206 N HN -0.099 nan 8.380 nan 0.000 0.481 207 V N 2.022 121.858 119.914 -0.129 0.000 2.760 207 V HA 0.347 4.467 4.120 0.000 0.000 0.309 207 V C -0.265 175.797 176.094 -0.054 0.000 1.077 207 V CA -0.982 61.233 62.300 -0.141 0.000 0.910 207 V CB 2.439 34.051 31.823 -0.352 0.000 1.008 207 V HN 0.642 nan 8.190 nan 0.000 0.424 208 N N 3.760 122.463 118.700 0.005 0.000 2.444 208 N HA 0.519 5.259 4.740 0.000 0.000 0.262 208 N C -1.565 174.040 175.510 0.159 0.000 0.974 208 N CA -0.446 52.644 53.050 0.067 0.000 0.933 208 N CB 1.644 40.182 38.487 0.085 0.000 1.137 208 N HN 0.548 nan 8.380 nan 0.000 0.498 209 L N 3.861 125.178 121.223 0.157 0.000 2.329 209 L HA 0.513 4.853 4.340 0.000 0.000 0.279 209 L C -1.320 175.676 176.870 0.211 0.000 1.014 209 L CA -0.392 54.583 54.840 0.225 0.000 0.814 209 L CB 1.363 43.542 42.059 0.202 0.000 1.257 209 L HN 0.596 nan 8.230 nan 0.000 0.424 210 H N 2.365 121.477 119.070 0.070 0.000 2.821 210 H HA 0.708 5.264 4.556 0.000 0.000 0.373 210 H C -1.237 174.132 175.328 0.070 0.000 1.165 210 H CA -0.697 55.376 56.048 0.041 0.000 1.154 210 H CB 1.870 31.638 29.762 0.010 0.000 1.765 210 H HN 0.614 nan 8.280 nan 0.000 0.549 211 E N 1.197 121.500 120.200 0.173 0.000 2.343 211 E HA 0.240 4.590 4.350 0.000 0.000 0.278 211 E C -1.676 175.063 176.600 0.230 0.000 0.910 211 E CA -0.832 55.682 56.400 0.192 0.000 0.757 211 E CB 1.998 31.811 29.700 0.188 0.000 1.218 211 E HN 0.618 nan 8.360 nan 0.000 0.435 212 H N 1.886 121.035 119.070 0.133 0.000 2.609 212 H HA 0.757 5.313 4.556 0.000 0.000 0.344 212 H C -1.897 173.500 175.328 0.116 0.000 1.040 212 H CA -0.277 55.843 56.048 0.120 0.000 1.216 212 H CB 1.561 31.394 29.762 0.118 0.000 1.529 212 H HN 0.541 nan 8.280 nan 0.000 0.519 213 A N 4.481 127.293 122.820 -0.014 0.000 2.455 213 A HA 0.643 4.963 4.320 0.000 0.000 0.300 213 A C -1.202 176.250 177.584 -0.220 0.000 1.040 213 A CA -0.753 51.151 52.037 -0.222 0.000 0.697 213 A CB 1.454 20.352 19.000 -0.169 0.000 1.265 213 A HN 0.757 nan 8.150 nan 0.000 0.407 214 E N 0.639 120.671 120.200 -0.280 0.000 2.308 214 E HA 0.576 4.926 4.350 0.000 0.000 0.275 214 E C -0.580 175.911 176.600 -0.182 0.000 0.890 214 E CA -0.800 55.501 56.400 -0.165 0.000 0.754 214 E CB 2.400 32.044 29.700 -0.093 0.000 1.207 214 E HN 0.910 nan 8.360 nan 0.000 0.426 215 A N 2.503 125.140 122.820 -0.305 0.000 2.293 215 A HA 0.698 5.018 4.320 0.000 0.000 0.302 215 A C -0.831 176.684 177.584 -0.114 0.000 1.119 215 A CA -0.276 51.509 52.037 -0.419 0.000 0.823 215 A CB 0.195 18.527 19.000 -1.114 0.000 1.097 215 A HN 0.780 nan 8.150 nan 0.000 0.491 216 H N -2.105 116.963 119.070 -0.004 0.000 3.037 216 H HA 0.621 5.177 4.556 0.000 0.000 0.355 216 H C -0.001 175.490 175.328 0.271 0.000 1.263 216 H CA -0.223 55.880 56.048 0.091 0.000 1.129 216 H CB 1.204 31.003 29.762 0.062 0.000 1.861 216 H HN 0.417 nan 8.280 nan 0.000 0.546 217 S N -0.572 115.335 115.700 0.344 0.000 2.549 217 S HA 0.223 4.693 4.470 0.000 0.000 0.225 217 S C 0.132 174.991 174.600 0.431 0.000 1.039 217 S CA -0.230 58.187 58.200 0.360 0.000 0.942 217 S CB 0.171 63.490 63.200 0.199 0.000 0.881 217 S HN 0.512 nan 8.310 nan 0.000 0.503 218 E N 0.917 121.316 120.200 0.332 0.000 2.171 218 E HA 0.724 5.074 4.350 0.000 0.000 0.271 218 E C -1.378 175.296 176.600 0.124 0.000 0.916 218 E CA -0.352 56.179 56.400 0.217 0.000 0.774 218 E CB 1.596 31.371 29.700 0.125 0.000 1.128 218 E HN 0.351 nan 8.360 nan 0.000 0.403 219 L N 3.696 124.950 121.223 0.050 0.000 2.401 219 L HA 0.575 4.915 4.340 0.000 0.000 0.266 219 L C -1.918 174.926 176.870 -0.043 0.000 0.991 219 L CA -2.129 52.664 54.840 -0.078 0.000 0.818 219 L CB 1.665 43.577 42.059 -0.246 0.000 1.321 219 L HN 0.473 nan 8.230 nan 0.000 0.413 220 P HA 0.181 nan 4.420 nan 0.000 0.266 220 P C -0.574 176.666 177.300 -0.101 0.000 1.195 220 P CA -0.402 62.644 63.100 -0.091 0.000 0.768 220 P CB 0.432 32.092 31.700 -0.067 0.000 0.838 221 R N 0.000 120.404 120.500 -0.161 0.000 2.786 221 R HA 0.000 4.340 4.340 0.000 0.000 0.208 221 R CA 0.000 55.983 56.100 -0.195 0.000 0.921 221 R CB 0.000 30.075 30.300 -0.375 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535