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 2gx0_1_C 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 0.071 0.000 1.055 2 S CA 0.000 58.242 58.200 0.070 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 V N 1.041 120.996 119.914 0.068 0.000 2.720 3 V HA 0.166 4.287 4.120 0.000 0.000 0.256 3 V C 0.534 176.636 176.094 0.012 0.000 1.082 3 V CA 0.888 63.213 62.300 0.042 0.000 1.101 3 V CB -0.777 31.088 31.823 0.070 0.000 0.693 3 V HN 0.459 nan 8.190 nan 0.000 0.479 4 I N 2.465 123.076 120.570 0.069 0.000 2.291 4 I HA 0.449 4.619 4.170 0.000 0.000 0.292 4 I C 0.308 176.543 176.117 0.196 0.000 1.064 4 I CA -0.458 60.877 61.300 0.060 0.000 1.269 4 I CB 0.541 38.561 38.000 0.035 0.000 1.418 4 I HN 0.262 nan 8.210 nan 0.000 0.485 5 K N 7.758 128.229 120.400 0.118 0.000 2.090 5 K HA 0.383 4.703 4.320 0.000 0.000 0.250 5 K C -1.552 175.211 176.600 0.271 0.000 1.004 5 K CA -1.850 54.538 56.287 0.167 0.000 0.919 5 K CB 0.608 33.150 32.500 0.071 0.000 1.045 5 K HN 0.102 nan 8.250 nan 0.000 0.471 6 P HA -0.086 nan 4.420 nan 0.000 0.217 6 P C -0.559 176.879 177.300 0.229 0.000 1.150 6 P CA 1.417 64.692 63.100 0.292 0.000 0.832 6 P CB 0.372 32.169 31.700 0.162 0.000 0.787 7 D N -0.404 120.092 120.400 0.161 0.000 2.549 7 D HA 0.345 4.985 4.640 0.000 0.000 0.251 7 D C -0.092 176.282 176.300 0.124 0.000 1.153 7 D CA -0.014 54.071 54.000 0.141 0.000 0.861 7 D CB 1.490 42.346 40.800 0.093 0.000 1.207 7 D HN 0.013 nan 8.370 nan 0.000 0.543 8 M N 1.193 120.904 119.600 0.186 0.000 2.591 8 M HA 0.359 4.839 4.480 0.000 0.000 0.306 8 M C -0.075 176.341 176.300 0.194 0.000 1.190 8 M CA -0.809 54.582 55.300 0.152 0.000 0.889 8 M CB 3.044 35.731 32.600 0.146 0.000 1.728 8 M HN -0.129 nan 8.290 nan 0.000 0.458 9 K N 1.605 122.062 120.400 0.095 0.000 2.090 9 K HA 0.779 5.099 4.320 0.000 0.000 0.249 9 K C -1.022 175.658 176.600 0.133 0.000 0.995 9 K CA -0.512 55.821 56.287 0.078 0.000 0.914 9 K CB 1.489 33.995 32.500 0.011 0.000 1.057 9 K HN 0.527 nan 8.250 nan 0.000 0.462 10 I N 1.119 121.715 120.570 0.044 0.000 2.582 10 I HA 0.342 4.512 4.170 0.000 0.000 0.292 10 I C -0.803 175.237 176.117 -0.129 0.000 1.066 10 I CA -0.804 60.467 61.300 -0.047 0.000 1.053 10 I CB 2.172 40.102 38.000 -0.118 0.000 1.241 10 I HN 0.462 nan 8.210 nan 0.000 0.421 11 K N 6.773 127.054 120.400 -0.198 0.000 2.482 11 K HA 0.792 5.112 4.320 0.000 0.000 0.251 11 K C -1.991 174.503 176.600 -0.176 0.000 0.936 11 K CA -0.557 55.652 56.287 -0.130 0.000 0.791 11 K CB 2.282 34.749 32.500 -0.053 0.000 1.213 11 K HN 0.543 nan 8.250 nan 0.000 0.428 12 L N 0.059 121.235 121.223 -0.079 0.000 2.540 12 L HA 0.690 5.030 4.340 0.000 0.000 0.256 12 L C -1.606 175.326 176.870 0.103 0.000 1.001 12 L CA -0.818 54.046 54.840 0.039 0.000 0.843 12 L CB 2.044 44.173 42.059 0.117 0.000 1.436 12 L HN 0.679 nan 8.230 nan 0.000 0.410 13 R N 2.246 122.841 120.500 0.157 0.000 2.533 13 R HA 0.763 5.103 4.340 0.000 0.000 0.288 13 R C -1.791 174.615 176.300 0.176 0.000 1.039 13 R CA -0.675 55.512 56.100 0.145 0.000 0.909 13 R CB 1.842 32.195 30.300 0.088 0.000 1.195 13 R HN 1.010 nan 8.270 nan 0.000 0.438 14 M N 3.641 123.369 119.600 0.214 0.000 2.294 14 M HA 0.420 4.900 4.480 0.000 0.000 0.335 14 M C -1.379 174.937 176.300 0.026 0.000 1.079 14 M CA -0.295 55.105 55.300 0.167 0.000 0.982 14 M CB 1.823 34.615 32.600 0.319 0.000 1.651 14 M HN 0.645 nan 8.290 nan 0.000 0.437 15 E N 3.116 123.272 120.200 -0.073 0.000 2.210 15 E HA 0.741 5.091 4.350 0.000 0.000 0.266 15 E C -0.625 175.796 176.600 -0.299 0.000 0.883 15 E CA -0.703 55.587 56.400 -0.183 0.000 0.761 15 E CB 2.408 32.050 29.700 -0.096 0.000 1.156 15 E HN 0.956 nan 8.360 nan 0.000 0.412 16 G N 0.994 109.427 108.800 -0.611 0.000 2.561 16 G HA2 0.755 4.715 3.960 0.000 0.000 0.310 16 G HA3 0.755 4.715 3.960 0.000 0.000 0.310 16 G C -1.750 172.872 174.900 -0.463 0.000 1.292 16 G CA -0.123 44.668 45.100 -0.515 0.000 0.811 16 G HN 0.597 nan 8.290 nan 0.000 0.482 17 A N -1.529 121.307 122.820 0.026 0.000 2.604 17 A HA 0.758 5.078 4.320 0.000 0.000 0.295 17 A C -1.766 176.048 177.584 0.383 0.000 1.067 17 A CA -0.431 51.783 52.037 0.295 0.000 0.683 17 A CB 1.782 20.861 19.000 0.131 0.000 1.281 17 A HN 1.629 nan 8.150 nan 0.000 0.407 18 V N 2.344 122.446 119.914 0.313 0.000 2.525 18 V HA 0.420 4.541 4.120 0.000 0.000 0.299 18 V C -0.135 176.084 176.094 0.208 0.000 1.034 18 V CA -0.546 61.820 62.300 0.110 0.000 0.863 18 V CB 1.416 32.953 31.823 -0.476 0.000 0.999 18 V HN 1.024 nan 8.190 nan 0.000 0.423 19 N N 3.811 122.635 118.700 0.208 0.000 2.735 19 N HA -0.209 4.531 4.740 0.000 0.000 0.248 19 N C 1.165 176.797 175.510 0.204 0.000 1.083 19 N CA 1.908 55.088 53.050 0.216 0.000 0.703 19 N CB -1.122 37.519 38.487 0.256 0.000 1.005 19 N HN 1.581 nan 8.380 nan 0.000 0.550 20 G N -2.076 106.793 108.800 0.116 0.000 2.179 20 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 20 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 20 G C -0.215 174.623 174.900 -0.103 0.000 0.977 20 G CA 0.560 45.651 45.100 -0.015 0.000 0.641 20 G HN 0.708 nan 8.290 nan 0.000 0.533 21 H N 2.093 121.251 119.070 0.147 0.000 2.597 21 H HA 0.478 5.034 4.556 0.000 0.000 0.303 21 H C -1.955 173.537 175.328 0.273 0.000 1.057 21 H CA -1.177 54.980 56.048 0.182 0.000 1.261 21 H CB 1.540 31.414 29.762 0.186 0.000 1.397 21 H HN 0.211 nan 8.280 nan 0.000 0.461 22 P HA 0.105 nan 4.420 nan 0.000 0.272 22 P C -0.825 176.699 177.300 0.372 0.000 1.223 22 P CA -0.132 63.108 63.100 0.232 0.000 0.784 22 P CB 0.944 32.704 31.700 0.100 0.000 0.923 23 F N -1.359 118.685 119.950 0.157 0.000 2.713 23 F HA 0.802 5.329 4.527 -0.000 0.000 0.311 23 F C -2.108 173.774 175.800 0.136 0.000 1.141 23 F CA -1.385 56.710 58.000 0.157 0.000 0.939 23 F CB 0.891 40.020 39.000 0.214 0.000 1.325 23 F HN 0.511 nan 8.300 nan 0.000 0.453 24 A N 2.071 125.028 122.820 0.229 0.000 2.488 24 A HA 0.855 5.175 4.320 0.000 0.000 0.298 24 A C -1.712 176.031 177.584 0.265 0.000 1.044 24 A CA -0.691 51.421 52.037 0.125 0.000 0.693 24 A CB 1.351 20.393 19.000 0.069 0.000 1.272 24 A HN 0.837 nan 8.150 nan 0.000 0.402 25 I N 1.176 121.909 120.570 0.272 0.000 2.582 25 I HA 0.429 4.599 4.170 0.000 0.000 0.292 25 I C -0.451 175.781 176.117 0.192 0.000 1.066 25 I CA -0.343 61.123 61.300 0.276 0.000 1.053 25 I CB 2.510 40.767 38.000 0.429 0.000 1.241 25 I HN 0.734 nan 8.210 nan 0.000 0.421 26 E N 2.878 123.143 120.200 0.107 0.000 2.256 26 E HA 0.756 5.106 4.350 0.000 0.000 0.267 26 E C -0.592 176.004 176.600 -0.006 0.000 0.892 26 E CA -0.798 55.639 56.400 0.062 0.000 0.775 26 E CB 2.919 32.649 29.700 0.050 0.000 1.207 26 E HN 0.786 nan 8.360 nan 0.000 0.420 27 G N 0.111 108.895 108.800 -0.027 0.000 2.690 27 G HA2 0.585 4.545 3.960 0.000 0.000 0.293 27 G HA3 0.585 4.545 3.960 0.000 0.000 0.293 27 G C -1.217 173.643 174.900 -0.068 0.000 1.399 27 G CA -0.652 44.401 45.100 -0.079 0.000 0.890 27 G HN 0.389 nan 8.290 nan 0.000 0.485 28 V N -1.339 118.532 119.914 -0.072 0.000 2.760 28 V HA 1.051 5.171 4.120 0.000 0.000 0.309 28 V C 0.178 176.228 176.094 -0.074 0.000 1.077 28 V CA 0.143 62.402 62.300 -0.067 0.000 0.910 28 V CB 1.311 33.107 31.823 -0.045 0.000 1.008 28 V HN 1.794 nan 8.190 nan 0.000 0.424 29 G N 2.910 111.662 108.800 -0.079 0.000 2.731 29 G HA2 0.868 4.828 3.960 0.000 0.000 0.309 29 G HA3 0.868 4.828 3.960 0.000 0.000 0.309 29 G C -1.363 173.492 174.900 -0.075 0.000 1.273 29 G CA -0.257 44.788 45.100 -0.090 0.000 0.798 29 G HN 1.941 nan 8.290 nan 0.000 0.509 30 L N -3.149 118.007 121.223 -0.111 0.000 2.710 30 L HA 0.952 5.292 4.340 0.000 0.000 0.260 30 L C -0.346 176.426 176.870 -0.162 0.000 0.993 30 L CA -0.621 54.178 54.840 -0.067 0.000 0.877 30 L CB 1.691 43.734 42.059 -0.028 0.000 1.461 30 L HN 1.507 nan 8.230 nan 0.000 0.413 31 G N 0.764 109.526 108.800 -0.062 0.000 2.649 31 G HA2 0.555 4.515 3.960 0.000 0.000 0.290 31 G HA3 0.555 4.515 3.960 0.000 0.000 0.290 31 G C -2.038 173.016 174.900 0.257 0.000 1.426 31 G CA -0.919 44.118 45.100 -0.104 0.000 0.794 31 G HN 0.578 nan 8.290 nan 0.000 0.483 32 K N 1.460 122.028 120.400 0.279 0.000 2.473 32 K HA 0.313 4.633 4.320 0.000 0.000 0.246 32 K C -2.030 174.780 176.600 0.350 0.000 1.011 32 K CA -1.657 54.808 56.287 0.296 0.000 0.984 32 K CB 2.906 35.526 32.500 0.200 0.000 1.250 32 K HN 0.064 nan 8.250 nan 0.000 0.454 33 P HA -0.180 nan 4.420 nan 0.000 0.216 33 P C 0.471 177.655 177.300 -0.194 0.000 1.153 33 P CA 1.402 64.414 63.100 -0.146 0.000 0.858 33 P CB 0.124 31.520 31.700 -0.506 0.000 0.789 34 F N -0.825 119.207 119.950 0.136 0.000 2.558 34 F HA -0.018 4.509 4.527 0.000 0.000 0.298 34 F C 2.123 178.005 175.800 0.137 0.000 1.119 34 F CA 0.723 58.797 58.000 0.124 0.000 1.451 34 F CB -0.464 38.592 39.000 0.094 0.000 1.091 34 F HN -0.097 nan 8.300 nan 0.000 0.563 35 E N -0.168 120.202 120.200 0.284 0.000 2.400 35 E HA 0.125 4.475 4.350 0.000 0.000 0.195 35 E C 1.822 178.565 176.600 0.238 0.000 1.012 35 E CA 0.821 57.356 56.400 0.226 0.000 0.875 35 E CB -0.169 29.636 29.700 0.175 0.000 0.859 35 E HN 0.299 nan 8.360 nan 0.000 0.498 36 G N 2.108 111.055 108.800 0.245 0.000 2.198 36 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 36 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 36 G C -0.056 175.032 174.900 0.314 0.000 1.042 36 G CA 0.568 45.828 45.100 0.266 0.000 0.791 36 G HN 0.171 nan 8.290 nan 0.000 0.502 37 K N -0.324 120.217 120.400 0.235 0.000 2.375 37 K HA 0.705 5.025 4.320 0.000 0.000 0.249 37 K C 0.041 176.629 176.600 -0.021 0.000 0.942 37 K CA -0.766 55.591 56.287 0.116 0.000 0.806 37 K CB 1.958 34.477 32.500 0.032 0.000 1.227 37 K HN 0.569 nan 8.250 nan 0.000 0.430 38 Q N -0.611 119.099 119.800 -0.149 0.000 2.578 38 Q HA 0.595 4.935 4.340 0.000 0.000 0.284 38 Q C -1.604 174.174 176.000 -0.371 0.000 0.960 38 Q CA -1.047 54.532 55.803 -0.373 0.000 0.809 38 Q CB 2.018 30.325 28.738 -0.720 0.000 1.462 38 Q HN 0.613 nan 8.270 nan 0.000 0.392 39 S N 1.008 116.459 115.700 -0.415 0.000 2.550 39 S HA 0.877 5.347 4.470 0.000 0.000 0.270 39 S C -0.673 173.770 174.600 -0.261 0.000 1.145 39 S CA -0.730 57.169 58.200 -0.503 0.000 0.852 39 S CB 1.675 64.354 63.200 -0.868 0.000 1.119 39 S HN 0.976 nan 8.310 nan 0.000 0.465 40 M N 0.296 119.803 119.600 -0.155 0.000 2.682 40 M HA 0.660 5.140 4.480 0.000 0.000 0.272 40 M C -2.385 173.883 176.300 -0.054 0.000 1.232 40 M CA -0.677 54.566 55.300 -0.094 0.000 0.849 40 M CB 1.998 34.550 32.600 -0.079 0.000 1.695 40 M HN 0.417 nan 8.290 nan 0.000 0.481 41 D N 2.759 123.122 120.400 -0.062 0.000 2.344 41 D HA 0.646 5.286 4.640 0.000 0.000 0.239 41 D C -1.267 174.985 176.300 -0.080 0.000 1.064 41 D CA -0.157 53.812 54.000 -0.053 0.000 0.829 41 D CB 2.357 43.133 40.800 -0.040 0.000 1.129 41 D HN 0.540 nan 8.370 nan 0.000 0.506 42 L N 2.006 123.174 121.223 -0.091 0.000 2.317 42 L HA 0.473 4.813 4.340 0.000 0.000 0.281 42 L C 0.317 177.166 176.870 -0.035 0.000 1.024 42 L CA -0.635 54.135 54.840 -0.118 0.000 0.810 42 L CB 1.539 43.476 42.059 -0.203 0.000 1.240 42 L HN -0.029 nan 8.230 nan 0.000 0.427 43 K N 2.330 122.730 120.400 -0.001 0.000 2.471 43 K HA 0.467 4.787 4.320 0.000 0.000 0.252 43 K C -1.231 175.426 176.600 0.096 0.000 0.938 43 K CA -0.804 55.506 56.287 0.039 0.000 0.796 43 K CB 2.755 35.267 32.500 0.020 0.000 1.161 43 K HN 0.213 nan 8.250 nan 0.000 0.425 44 V N 4.732 124.721 119.914 0.126 0.000 2.479 44 V HA 0.018 4.138 4.120 0.000 0.000 0.281 44 V C 1.020 177.189 176.094 0.124 0.000 1.031 44 V CA 0.247 62.647 62.300 0.166 0.000 1.038 44 V CB 0.645 32.563 31.823 0.159 0.000 0.981 44 V HN 0.715 nan 8.190 nan 0.000 0.478 45 K N 3.184 123.665 120.400 0.136 0.000 2.276 45 K HA 0.276 4.596 4.320 0.000 0.000 0.198 45 K C 0.308 176.971 176.600 0.105 0.000 1.052 45 K CA 0.471 56.819 56.287 0.101 0.000 0.984 45 K CB 0.827 33.380 32.500 0.089 0.000 0.836 45 K HN 0.699 nan 8.250 nan 0.000 0.490 46 E N -0.966 119.320 120.200 0.143 0.000 2.340 46 E HA 0.400 4.750 4.350 0.000 0.000 0.273 46 E C -0.304 176.420 176.600 0.205 0.000 0.891 46 E CA -0.327 56.159 56.400 0.143 0.000 0.757 46 E CB 2.131 31.904 29.700 0.121 0.000 1.231 46 E HN 0.188 nan 8.360 nan 0.000 0.439 47 G N 1.308 110.215 108.800 0.177 0.000 2.162 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 47 G C 0.444 175.424 174.900 0.133 0.000 0.976 47 G CA -0.074 45.149 45.100 0.206 0.000 0.655 47 G HN 0.731 nan 8.290 nan 0.000 0.533 48 G N 0.379 109.236 108.800 0.095 0.000 2.476 48 G HA2 0.659 4.619 3.960 0.000 0.000 0.269 48 G HA3 0.659 4.619 3.960 0.000 0.000 0.269 48 G C -1.116 173.797 174.900 0.022 0.000 1.195 48 G CA -0.304 44.819 45.100 0.039 0.000 0.843 48 G HN 0.375 nan 8.290 nan 0.000 0.545 49 P HA 0.240 nan 4.420 nan 0.000 0.280 49 P C -0.109 177.120 177.300 -0.118 0.000 1.244 49 P CA -0.440 62.634 63.100 -0.043 0.000 0.784 49 P CB 1.301 32.981 31.700 -0.035 0.000 0.913 50 L N 5.642 126.729 121.223 -0.225 0.000 2.534 50 L HA 0.048 4.388 4.340 0.000 0.000 0.271 50 L C -0.895 175.675 176.870 -0.501 0.000 1.178 50 L CA -1.041 53.482 54.840 -0.528 0.000 0.907 50 L CB 0.045 41.529 42.059 -0.959 0.000 1.164 50 L HN 0.327 nan 8.230 nan 0.000 0.482 51 P HA 0.019 nan 4.420 nan 0.000 0.255 51 P C -0.521 176.683 177.300 -0.161 0.000 1.301 51 P CA 0.282 63.259 63.100 -0.206 0.000 0.817 51 P CB -0.091 31.541 31.700 -0.114 0.000 1.259 52 F N -1.854 117.948 119.950 -0.246 0.000 2.620 52 F HA 0.812 5.339 4.527 0.000 0.000 0.320 52 F C -0.440 175.153 175.800 -0.344 0.000 1.069 52 F CA -2.369 55.448 58.000 -0.306 0.000 0.953 52 F CB 0.403 39.191 39.000 -0.353 0.000 1.322 52 F HN -0.214 nan 8.300 nan 0.000 0.479 53 A N 1.315 124.062 122.820 -0.122 0.000 2.522 53 A HA 0.109 4.429 4.320 0.000 0.000 0.256 53 A C 0.349 177.851 177.584 -0.137 0.000 1.086 53 A CA -0.170 51.732 52.037 -0.226 0.000 0.763 53 A CB -0.775 18.100 19.000 -0.208 0.000 1.024 53 A HN 0.980 nan 8.150 nan 0.000 0.502 54 Y N 1.798 121.815 120.300 -0.472 0.000 2.274 54 Y HA -0.227 4.324 4.550 0.000 0.000 0.290 54 Y C 1.682 177.565 175.900 -0.027 0.000 1.145 54 Y CA 2.410 60.333 58.100 -0.296 0.000 1.203 54 Y CB 0.165 38.349 38.460 -0.460 0.000 0.984 54 Y HN 0.804 nan 8.280 nan 0.000 0.533 55 D N 0.429 120.887 120.400 0.096 0.000 2.190 55 D HA -0.238 4.402 4.640 0.000 0.000 0.200 55 D C 2.120 178.662 176.300 0.404 0.000 0.992 55 D CA 1.877 55.992 54.000 0.192 0.000 0.854 55 D CB -0.526 40.191 40.800 -0.138 0.000 0.936 55 D HN 0.681 nan 8.370 nan 0.000 0.462 56 I N -2.131 118.589 120.570 0.250 0.000 2.756 56 I HA -0.143 4.027 4.170 0.000 0.000 0.262 56 I C 1.824 178.127 176.117 0.310 0.000 1.225 56 I CA 0.923 62.484 61.300 0.434 0.000 1.472 56 I CB -0.247 37.878 38.000 0.208 0.000 1.094 56 I HN -0.080 nan 8.210 nan 0.000 0.454 57 L N 1.120 122.337 121.223 -0.010 0.000 2.298 57 L HA -0.001 4.339 4.340 0.000 0.000 0.209 57 L C 2.880 179.678 176.870 -0.120 0.000 1.084 57 L CA 1.097 55.724 54.840 -0.356 0.000 0.816 57 L CB -0.918 40.759 42.059 -0.636 0.000 0.967 57 L HN 0.378 nan 8.230 nan 0.000 0.460 58 T N -2.429 112.295 114.554 0.283 0.000 2.685 58 T HA -0.276 4.074 4.350 0.000 0.000 0.268 58 T C 1.826 176.727 174.700 0.336 0.000 1.034 58 T CA 2.126 64.511 62.100 0.475 0.000 1.149 58 T CB -1.110 68.104 68.868 0.577 0.000 0.860 58 T HN 0.454 nan 8.240 nan 0.000 0.449 59 T N -0.743 113.943 114.554 0.221 0.000 3.113 59 T HA 0.147 4.497 4.350 0.000 0.000 0.263 59 T C 1.771 176.538 174.700 0.112 0.000 1.143 59 T CA 0.536 62.696 62.100 0.101 0.000 1.090 59 T CB -0.525 68.344 68.868 0.003 0.000 0.922 59 T HN 0.323 nan 8.240 nan 0.000 0.521 60 V N -0.382 119.609 119.914 0.127 0.000 2.725 60 V HA 0.271 4.392 4.120 0.000 0.000 0.247 60 V C 1.225 177.472 176.094 0.256 0.000 1.058 60 V CA 0.259 62.703 62.300 0.240 0.000 1.080 60 V CB -0.588 31.311 31.823 0.126 0.000 0.713 60 V HN 0.449 nan 8.190 nan 0.000 0.465 66 R N 1.912 122.293 120.500 -0.198 0.000 2.339 66 R HA 0.214 4.554 4.340 0.000 0.000 0.199 66 R C 1.010 177.011 176.300 -0.498 0.000 1.018 66 R CA 0.556 56.275 56.100 -0.636 0.000 1.036 66 R CB -0.330 28.924 30.300 -1.744 0.000 0.899 66 R HN 0.470 nan 8.270 nan 0.000 0.473 67 V N -0.192 119.552 119.914 -0.284 0.000 2.626 67 V HA -0.108 4.012 4.120 0.000 0.000 0.252 67 V C 0.615 176.460 176.094 -0.414 0.000 1.067 67 V CA 1.147 63.252 62.300 -0.325 0.000 1.081 67 V CB -0.437 31.054 31.823 -0.552 0.000 0.686 67 V HN 0.156 nan 8.190 nan 0.000 0.468 68 F N 1.186 121.089 119.950 -0.080 0.000 2.640 68 F HA 0.599 5.126 4.527 0.000 0.000 0.354 68 F C 0.454 176.256 175.800 0.003 0.000 1.213 68 F CA 0.090 58.077 58.000 -0.022 0.000 1.314 68 F CB -0.078 38.934 39.000 0.020 0.000 1.679 68 F HN 0.057 nan 8.300 nan 0.000 0.622 69 A N 1.711 124.605 122.820 0.122 0.000 2.437 69 A HA 0.372 4.692 4.320 0.000 0.000 0.293 69 A C -0.668 177.015 177.584 0.166 0.000 1.038 69 A CA -0.985 51.112 52.037 0.100 0.000 0.708 69 A CB 0.993 20.024 19.000 0.051 0.000 1.251 69 A HN 0.317 nan 8.150 nan 0.000 0.409 70 K N 2.585 123.052 120.400 0.111 0.000 2.351 70 K HA 0.223 4.543 4.320 0.000 0.000 0.287 70 K C -1.478 175.179 176.600 0.095 0.000 1.068 70 K CA 0.375 56.751 56.287 0.148 0.000 0.998 70 K CB -0.043 32.543 32.500 0.142 0.000 0.968 70 K HN 0.624 nan 8.250 nan 0.000 0.464 71 Y N 5.779 126.126 120.300 0.079 0.000 2.335 71 Y HA 0.237 4.787 4.550 0.000 0.000 0.339 71 Y C -1.564 174.382 175.900 0.077 0.000 0.987 71 Y CA -1.954 56.182 58.100 0.059 0.000 1.140 71 Y CB 0.979 39.460 38.460 0.035 0.000 1.173 71 Y HN 0.611 nan 8.280 nan 0.000 0.486 72 P HA 0.089 nan 4.420 nan 0.000 0.274 72 P C -0.011 177.369 177.300 0.133 0.000 1.246 72 P CA -0.190 62.987 63.100 0.129 0.000 0.795 72 P CB 1.215 32.967 31.700 0.086 0.000 1.006 73 E N 0.443 120.703 120.200 0.100 0.000 2.209 73 E HA -0.198 4.152 4.350 0.000 0.000 0.196 73 E C 1.387 178.024 176.600 0.062 0.000 0.993 73 E CA 1.493 57.940 56.400 0.078 0.000 0.819 73 E CB -0.356 29.378 29.700 0.057 0.000 0.745 73 E HN 0.642 nan 8.360 nan 0.000 0.477 74 N N 0.344 119.081 118.700 0.061 0.000 2.449 74 N HA 0.018 4.758 4.740 0.000 0.000 0.191 74 N C 0.153 175.689 175.510 0.042 0.000 1.161 74 N CA 0.032 53.111 53.050 0.049 0.000 0.863 74 N CB 0.208 38.725 38.487 0.050 0.000 0.980 74 N HN 0.007 nan 8.380 nan 0.000 0.458 75 I N 1.182 121.784 120.570 0.053 0.000 2.466 75 I HA 0.224 4.394 4.170 0.000 0.000 0.289 75 I C -0.333 175.796 176.117 0.020 0.000 1.026 75 I CA -1.323 59.989 61.300 0.020 0.000 1.078 75 I CB 2.385 40.391 38.000 0.009 0.000 1.249 75 I HN -0.160 nan 8.210 nan 0.000 0.429 76 V N 4.610 124.488 119.914 -0.060 0.000 2.540 76 V HA -0.054 4.066 4.120 0.000 0.000 0.297 76 V C 0.298 176.252 176.094 -0.233 0.000 1.024 76 V CA 0.389 62.628 62.300 -0.101 0.000 1.105 76 V CB 0.593 32.367 31.823 -0.082 0.000 0.938 76 V HN 0.656 nan 8.190 nan 0.000 0.482 77 D N 3.609 123.817 120.400 -0.319 0.000 2.479 77 D HA 0.098 4.738 4.640 0.000 0.000 0.218 77 D C 0.542 176.564 176.300 -0.463 0.000 1.131 77 D CA -0.355 53.258 54.000 -0.645 0.000 0.916 77 D CB 0.499 40.984 40.800 -0.526 0.000 1.022 77 D HN 0.581 nan 8.370 nan 0.000 0.515 78 Y N 3.676 123.557 120.300 -0.697 0.000 2.207 78 Y HA -0.233 4.317 4.550 0.000 0.000 0.287 78 Y C 1.117 176.495 175.900 -0.870 0.000 1.156 78 Y CA 1.738 59.370 58.100 -0.780 0.000 1.182 78 Y CB -0.056 37.798 38.460 -1.009 0.000 0.979 78 Y HN 0.324 nan 8.280 nan 0.000 0.521 79 F N 0.019 119.740 119.950 -0.381 0.000 2.149 79 F HA -0.049 4.478 4.527 0.000 0.000 0.294 79 F C 2.239 177.921 175.800 -0.196 0.000 1.095 79 F CA 1.369 59.098 58.000 -0.450 0.000 1.276 79 F CB -0.690 38.041 39.000 -0.449 0.000 1.023 79 F HN -0.216 nan 8.300 nan 0.000 0.480 80 K N 0.146 120.534 120.400 -0.020 0.000 2.283 80 K HA -0.145 4.175 4.320 0.000 0.000 0.202 80 K C 1.958 178.590 176.600 0.053 0.000 1.048 80 K CA 0.982 57.303 56.287 0.057 0.000 0.948 80 K CB -0.266 32.202 32.500 -0.054 0.000 0.742 80 K HN 0.415 nan 8.250 nan 0.000 0.458 81 Q N 0.198 119.930 119.800 -0.113 0.000 2.123 81 Q HA -0.108 4.232 4.340 0.000 0.000 0.199 81 Q C 2.195 178.092 176.000 -0.171 0.000 0.966 81 Q CA 1.617 57.333 55.803 -0.145 0.000 0.845 81 Q CB 0.016 28.605 28.738 -0.248 0.000 0.907 81 Q HN 0.336 nan 8.270 nan 0.000 0.439 82 S N -0.157 115.366 115.700 -0.295 0.000 2.419 82 S HA -0.101 4.369 4.470 0.000 0.000 0.233 82 S C 0.558 174.955 174.600 -0.338 0.000 1.016 82 S CA 0.343 58.311 58.200 -0.386 0.000 0.974 82 S CB -0.311 62.568 63.200 -0.536 0.000 0.786 82 S HN 0.106 nan 8.310 nan 0.000 0.492 83 F N 2.695 122.656 119.950 0.018 0.000 2.378 83 F HA 0.379 4.906 4.527 0.000 0.000 0.319 83 F C -0.794 175.020 175.800 0.024 0.000 1.155 83 F CA -2.155 55.884 58.000 0.065 0.000 1.157 83 F CB 0.395 39.470 39.000 0.125 0.000 1.252 83 F HN -0.090 nan 8.300 nan 0.000 0.550 84 P HA -0.120 nan 4.420 nan 0.000 0.226 84 P C 0.619 178.049 177.300 0.215 0.000 1.153 84 P CA 1.266 64.536 63.100 0.284 0.000 0.777 84 P CB 0.205 31.995 31.700 0.149 0.000 0.794 85 E N 0.323 120.552 120.200 0.049 0.000 2.118 85 E HA 0.083 4.433 4.350 0.000 0.000 0.195 85 E C 1.456 177.995 176.600 -0.102 0.000 0.992 85 E CA 1.393 57.781 56.400 -0.020 0.000 0.804 85 E CB -0.845 28.820 29.700 -0.059 0.000 0.741 85 E HN 0.385 nan 8.360 nan 0.000 0.458 86 G N -0.770 107.779 108.800 -0.419 0.000 2.627 86 G HA2 -0.073 3.887 3.960 0.000 0.000 0.214 86 G HA3 -0.073 3.887 3.960 0.000 0.000 0.214 86 G C -0.864 173.840 174.900 -0.326 0.000 1.331 86 G CA -0.411 44.237 45.100 -0.754 0.000 0.891 86 G HN 0.388 nan 8.290 nan 0.000 0.539 87 Y N -2.032 118.080 120.300 -0.313 0.000 2.725 87 Y HA 0.858 5.408 4.550 0.000 0.000 0.333 87 Y C -0.083 175.845 175.900 0.046 0.000 1.242 87 Y CA -0.415 57.631 58.100 -0.090 0.000 1.059 87 Y CB 0.920 39.369 38.460 -0.019 0.000 1.306 87 Y HN 1.936 nan 8.280 nan 0.000 0.454 88 S N 1.028 116.782 115.700 0.090 0.000 2.632 88 S HA 0.851 5.321 4.470 0.000 0.000 0.289 88 S C -1.534 173.223 174.600 0.261 0.000 1.115 88 S CA -0.592 57.576 58.200 -0.054 0.000 0.889 88 S CB 2.187 65.348 63.200 -0.067 0.000 1.116 88 S HN 1.485 nan 8.310 nan 0.000 0.486 89 W N 0.082 121.393 121.300 0.018 0.000 3.107 89 W HA 0.760 5.420 4.660 0.000 0.000 0.331 89 W C -1.666 174.794 176.519 -0.098 0.000 1.204 89 W CA -0.774 56.576 57.345 0.009 0.000 1.184 89 W CB 0.839 30.350 29.460 0.085 0.000 1.421 89 W HN 0.737 nan 8.180 nan 0.000 0.544 90 E N 1.919 122.303 120.200 0.306 0.000 2.288 90 E HA 0.641 4.991 4.350 0.000 0.000 0.268 90 E C -1.164 175.546 176.600 0.183 0.000 0.885 90 E CA -1.098 55.398 56.400 0.159 0.000 0.767 90 E CB 3.444 33.152 29.700 0.014 0.000 1.220 90 E HN 0.389 nan 8.360 nan 0.000 0.427 91 R N 1.128 121.706 120.500 0.130 0.000 2.604 91 R HA 0.420 4.760 4.340 0.000 0.000 0.270 91 R C -1.761 174.469 176.300 -0.117 0.000 1.052 91 R CA -0.435 55.646 56.100 -0.032 0.000 0.902 91 R CB 2.092 32.343 30.300 -0.080 0.000 1.233 91 R HN 0.496 nan 8.270 nan 0.000 0.455 92 S N 3.947 119.548 115.700 -0.166 0.000 2.502 92 S HA 0.573 5.043 4.470 0.000 0.000 0.304 92 S C -0.841 173.627 174.600 -0.221 0.000 1.097 92 S CA -0.680 57.420 58.200 -0.166 0.000 1.045 92 S CB 0.893 64.027 63.200 -0.111 0.000 1.019 92 S HN 0.549 nan 8.310 nan 0.000 0.481 93 M N 4.741 124.199 119.600 -0.236 0.000 2.043 93 M HA 0.340 4.820 4.480 0.000 0.000 0.322 93 M C -0.559 175.666 176.300 -0.126 0.000 0.962 93 M CA -0.580 54.558 55.300 -0.269 0.000 0.927 93 M CB 1.190 33.528 32.600 -0.436 0.000 1.466 93 M HN 0.540 nan 8.290 nan 0.000 0.412 94 N N 3.032 121.663 118.700 -0.116 0.000 2.500 94 N HA 0.239 4.980 4.740 0.000 0.000 0.236 94 N C -1.703 173.739 175.510 -0.113 0.000 1.022 94 N CA -0.131 52.880 53.050 -0.064 0.000 0.935 94 N CB 0.421 38.883 38.487 -0.041 0.000 1.147 94 N HN 0.332 nan 8.380 nan 0.000 0.512 95 Y N 0.981 121.285 120.300 0.006 0.000 2.336 95 Y HA 0.074 4.624 4.550 0.000 0.000 0.331 95 Y C 1.865 177.746 175.900 -0.031 0.000 1.211 95 Y CA -0.279 57.792 58.100 -0.049 0.000 1.346 95 Y CB 0.913 39.394 38.460 0.036 0.000 1.271 95 Y HN 0.587 nan 8.280 nan 0.000 0.538 96 E N 0.005 120.251 120.200 0.075 0.000 2.267 96 E HA -0.223 4.127 4.350 0.000 0.000 0.197 96 E C 0.286 176.992 176.600 0.176 0.000 0.998 96 E CA 1.513 57.980 56.400 0.112 0.000 0.830 96 E CB -0.186 29.576 29.700 0.103 0.000 0.751 96 E HN 0.762 nan 8.360 nan 0.000 0.491 97 D N -0.394 120.179 120.400 0.288 0.000 2.358 97 D HA 0.118 4.758 4.640 0.000 0.000 0.224 97 D C 1.251 177.627 176.300 0.127 0.000 1.123 97 D CA 0.332 54.469 54.000 0.229 0.000 0.833 97 D CB 0.427 41.403 40.800 0.294 0.000 0.946 97 D HN 0.339 nan 8.370 nan 0.000 0.505 98 G N -0.611 108.241 108.800 0.087 0.000 2.195 98 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 98 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 98 G C 0.692 175.518 174.900 -0.122 0.000 0.984 98 G CA -0.092 45.005 45.100 -0.004 0.000 0.633 98 G HN 0.786 nan 8.290 nan 0.000 0.525 99 G N 0.056 108.730 108.800 -0.210 0.000 2.398 99 G HA2 0.525 4.485 3.960 0.000 0.000 0.246 99 G HA3 0.525 4.485 3.960 0.000 0.000 0.246 99 G C -0.144 174.468 174.900 -0.479 0.000 1.289 99 G CA 0.014 44.589 45.100 -0.875 0.000 0.869 99 G HN 0.761 nan 8.290 nan 0.000 0.543 100 I N 1.064 121.338 120.570 -0.494 0.000 2.499 100 I HA 0.255 4.425 4.170 0.000 0.000 0.288 100 I C -0.615 175.436 176.117 -0.110 0.000 1.048 100 I CA -0.670 60.544 61.300 -0.143 0.000 1.062 100 I CB 2.355 40.282 38.000 -0.122 0.000 1.238 100 I HN 0.308 nan 8.210 nan 0.000 0.426 101 C N 4.455 123.754 119.300 -0.002 0.000 2.345 101 C HA 0.505 4.965 4.460 0.000 0.000 0.323 101 C C -0.095 174.712 174.990 -0.306 0.000 1.276 101 C CA -0.721 58.181 59.018 -0.192 0.000 1.543 101 C CB 0.770 28.436 27.740 -0.122 0.000 2.211 101 C HN 0.610 nan 8.230 nan 0.000 0.493 102 N N 1.716 120.186 118.700 -0.383 0.000 2.400 102 N HA 0.797 5.537 4.740 0.000 0.000 0.288 102 N C -0.572 174.730 175.510 -0.346 0.000 1.024 102 N CA 0.038 52.917 53.050 -0.285 0.000 0.894 102 N CB 1.852 40.221 38.487 -0.196 0.000 1.173 102 N HN 0.912 nan 8.380 nan 0.000 0.487 103 A N 0.556 123.261 122.820 -0.192 0.000 2.539 103 A HA 0.817 5.137 4.320 0.000 0.000 0.296 103 A C -0.539 176.961 177.584 -0.140 0.000 1.073 103 A CA -0.636 51.330 52.037 -0.119 0.000 0.700 103 A CB 1.181 20.221 19.000 0.067 0.000 1.296 103 A HN 0.604 nan 8.150 nan 0.000 0.405 104 T N -1.064 113.282 114.554 -0.347 0.000 2.903 104 T HA 0.714 5.065 4.350 0.000 0.000 0.299 104 T C -0.897 173.270 174.700 -0.889 0.000 1.093 104 T CA -0.736 61.019 62.100 -0.575 0.000 1.002 104 T CB 1.687 70.364 68.868 -0.318 0.000 1.127 104 T HN 0.794 nan 8.240 nan 0.000 0.488 105 N N 0.596 118.565 118.700 -1.218 0.000 2.425 105 N HA 0.353 5.093 4.740 0.000 0.000 0.289 105 N C -2.232 172.853 175.510 -0.708 0.000 1.074 105 N CA -0.481 51.945 53.050 -1.040 0.000 0.905 105 N CB 1.909 39.479 38.487 -1.529 0.000 1.586 105 N HN 0.792 nan 8.380 nan 0.000 0.490 106 D N 3.988 124.159 120.400 -0.383 0.000 2.392 106 D HA 0.361 5.001 4.640 0.000 0.000 0.228 106 D C -0.733 175.479 176.300 -0.147 0.000 1.074 106 D CA -0.292 53.565 54.000 -0.238 0.000 0.838 106 D CB 0.815 41.536 40.800 -0.131 0.000 1.067 106 D HN 0.371 nan 8.370 nan 0.000 0.511 107 I N 3.907 124.365 120.570 -0.187 0.000 2.330 107 I HA 0.308 4.478 4.170 0.000 0.000 0.289 107 I C 0.525 176.766 176.117 0.207 0.000 1.001 107 I CA -0.517 60.802 61.300 0.031 0.000 1.193 107 I CB 1.497 39.435 38.000 -0.104 0.000 1.345 107 I HN 0.370 nan 8.210 nan 0.000 0.461 108 T N 3.718 118.465 114.554 0.322 0.000 2.940 108 T HA 0.763 5.113 4.350 0.000 0.000 0.288 108 T C -0.798 174.152 174.700 0.417 0.000 1.045 108 T CA -0.878 61.414 62.100 0.321 0.000 1.018 108 T CB 2.323 71.296 68.868 0.176 0.000 1.151 108 T HN 0.298 nan 8.240 nan 0.000 0.529 109 L N 1.231 122.643 121.223 0.315 0.000 2.409 109 L HA 0.689 5.029 4.340 0.000 0.000 0.272 109 L C -1.727 175.177 176.870 0.057 0.000 0.980 109 L CA -0.353 54.575 54.840 0.147 0.000 0.826 109 L CB 1.895 44.032 42.059 0.129 0.000 1.268 109 L HN 0.881 nan 8.230 nan 0.000 0.407 110 D N 4.205 124.602 120.400 -0.006 0.000 2.438 110 D HA 0.619 5.259 4.640 0.000 0.000 0.257 110 D C 0.669 176.940 176.300 -0.048 0.000 1.148 110 D CA 0.954 54.949 54.000 -0.008 0.000 0.902 110 D CB 0.833 41.637 40.800 0.007 0.000 1.062 110 D HN 0.938 nan 8.370 nan 0.000 0.518 111 G N 4.282 113.051 108.800 -0.051 0.000 2.559 111 G HA2 -0.303 3.657 3.960 0.000 0.000 0.282 111 G HA3 -0.303 3.657 3.960 0.000 0.000 0.282 111 G C 0.547 175.374 174.900 -0.122 0.000 1.177 111 G CA 0.406 45.469 45.100 -0.063 0.000 0.960 111 G HN 0.601 nan 8.290 nan 0.000 0.540 112 D N 0.223 120.549 120.400 -0.124 0.000 2.402 112 D HA 0.332 4.972 4.640 0.000 0.000 0.216 112 D C 0.452 176.617 176.300 -0.225 0.000 1.128 112 D CA 0.545 54.442 54.000 -0.171 0.000 0.833 112 D CB -0.217 40.533 40.800 -0.083 0.000 0.971 112 D HN 0.643 nan 8.370 nan 0.000 0.503 113 C N 1.260 120.432 119.300 -0.214 0.000 2.345 113 C HA 0.522 4.982 4.460 0.000 0.000 0.323 113 C C -0.754 174.130 174.990 -0.177 0.000 1.276 113 C CA -0.713 58.211 59.018 -0.158 0.000 1.543 113 C CB -0.710 26.994 27.740 -0.061 0.000 2.211 113 C HN 0.222 nan 8.230 nan 0.000 0.493 114 Y N 5.351 125.665 120.300 0.023 0.000 2.304 114 Y HA 0.545 5.095 4.550 0.000 0.000 0.328 114 Y C 0.694 176.613 175.900 0.032 0.000 1.123 114 Y CA -0.150 58.003 58.100 0.090 0.000 1.218 114 Y CB 0.652 39.250 38.460 0.230 0.000 1.207 114 Y HN 0.465 nan 8.280 nan 0.000 0.495 115 I N 4.459 125.206 120.570 0.295 0.000 2.389 115 I HA 0.229 4.399 4.170 0.000 0.000 0.288 115 I C -1.174 175.167 176.117 0.375 0.000 0.999 115 I CA -0.964 60.447 61.300 0.186 0.000 1.129 115 I CB 0.853 38.933 38.000 0.133 0.000 1.288 115 I HN 0.424 nan 8.210 nan 0.000 0.444 116 Y N 4.017 124.393 120.300 0.127 0.000 2.360 116 Y HA 0.432 4.982 4.550 0.000 0.000 0.337 116 Y C 0.184 176.109 175.900 0.041 0.000 1.039 116 Y CA -1.751 56.397 58.100 0.080 0.000 1.109 116 Y CB 1.237 39.769 38.460 0.119 0.000 1.201 116 Y HN 0.496 nan 8.280 nan 0.000 0.458 117 E N 4.026 124.308 120.200 0.136 0.000 2.207 117 E HA 0.492 4.843 4.350 0.000 0.000 0.250 117 E C -1.469 175.113 176.600 -0.030 0.000 0.890 117 E CA -0.210 56.220 56.400 0.049 0.000 0.749 117 E CB 0.583 30.287 29.700 0.007 0.000 1.193 117 E HN 0.641 nan 8.360 nan 0.000 0.423 118 I N 3.300 123.875 120.570 0.007 0.000 2.493 118 I HA 0.460 4.630 4.170 0.000 0.000 0.298 118 I C -0.156 175.928 176.117 -0.055 0.000 0.998 118 I CA -0.945 60.318 61.300 -0.061 0.000 1.137 118 I CB 1.707 39.727 38.000 0.032 0.000 1.310 118 I HN 0.323 nan 8.210 nan 0.000 0.445 119 R N 5.378 125.819 120.500 -0.099 0.000 2.621 119 R HA 0.591 4.931 4.340 0.000 0.000 0.292 119 R C -2.019 174.278 176.300 -0.005 0.000 0.969 119 R CA -0.522 55.537 56.100 -0.069 0.000 0.887 119 R CB 1.272 31.511 30.300 -0.101 0.000 1.180 119 R HN 0.474 nan 8.270 nan 0.000 0.450 120 F N 3.319 123.181 119.950 -0.146 0.000 2.557 120 F HA 0.520 5.047 4.527 0.000 0.000 0.316 120 F C -1.511 174.252 175.800 -0.062 0.000 1.141 120 F CA -0.586 57.362 58.000 -0.087 0.000 0.922 120 F CB 2.058 41.036 39.000 -0.036 0.000 1.194 120 F HN 0.544 nan 8.300 nan 0.000 0.443 121 D N 4.651 124.791 120.400 -0.433 0.000 2.602 121 D HA 0.349 4.989 4.640 0.000 0.000 0.245 121 D C -0.653 175.465 176.300 -0.304 0.000 1.325 121 D CA -0.374 53.496 54.000 -0.217 0.000 0.952 121 D CB 2.049 42.769 40.800 -0.134 0.000 1.317 121 D HN 0.786 nan 8.370 nan 0.000 0.577 122 G N 0.538 109.287 108.800 -0.085 0.000 2.416 122 G HA2 0.662 4.622 3.960 0.000 0.000 0.329 122 G HA3 0.662 4.622 3.960 0.000 0.000 0.329 122 G C -0.109 174.847 174.900 0.093 0.000 1.173 122 G CA -0.571 44.564 45.100 0.057 0.000 0.929 122 G HN 0.322 nan 8.290 nan 0.000 0.475 123 V N -0.713 119.179 119.914 -0.037 0.000 3.181 123 V HA 0.687 4.807 4.120 0.000 0.000 0.308 123 V C 0.185 176.148 176.094 -0.217 0.000 1.214 123 V CA -1.222 61.046 62.300 -0.053 0.000 1.053 123 V CB 1.803 33.590 31.823 -0.059 0.000 1.069 123 V HN 0.733 nan 8.190 nan 0.000 0.441 124 N N -0.681 117.953 118.700 -0.109 0.000 2.741 124 N HA -0.185 4.555 4.740 0.000 0.000 0.250 124 N C -0.819 174.584 175.510 -0.177 0.000 1.115 124 N CA 1.136 54.108 53.050 -0.130 0.000 0.724 124 N CB -1.501 36.900 38.487 -0.144 0.000 1.090 124 N HN 0.735 nan 8.380 nan 0.000 0.558 125 F N 1.157 121.113 119.950 0.010 0.000 2.424 125 F HA 0.318 4.845 4.527 0.000 0.000 0.356 125 F C -1.429 174.371 175.800 0.001 0.000 1.110 125 F CA -1.980 56.018 58.000 -0.003 0.000 1.161 125 F CB 0.584 39.561 39.000 -0.039 0.000 1.115 125 F HN -0.161 nan 8.300 nan 0.000 0.507 126 P HA 0.043 nan 4.420 nan 0.000 0.265 126 P C 0.192 177.538 177.300 0.077 0.000 1.193 126 P CA 0.167 63.324 63.100 0.094 0.000 0.765 126 P CB 0.945 32.686 31.700 0.069 0.000 0.823 127 A N 3.985 126.837 122.820 0.053 0.000 1.940 127 A HA -0.225 4.095 4.320 0.000 0.000 0.219 127 A C 1.531 179.118 177.584 0.004 0.000 1.176 127 A CA 2.038 54.093 52.037 0.031 0.000 0.631 127 A CB -1.063 17.952 19.000 0.026 0.000 0.814 127 A HN 0.709 nan 8.150 nan 0.000 0.446 128 N N 0.036 118.737 118.700 0.002 0.000 2.322 128 N HA 0.185 4.925 4.740 0.000 0.000 0.194 128 N C 0.684 176.171 175.510 -0.039 0.000 1.126 128 N CA 0.557 53.596 53.050 -0.018 0.000 0.845 128 N CB -0.746 37.734 38.487 -0.011 0.000 0.976 128 N HN 0.287 nan 8.380 nan 0.000 0.475 129 G N 1.273 110.053 108.800 -0.035 0.000 2.572 129 G HA2 0.246 4.206 3.960 0.000 0.000 0.261 129 G HA3 0.246 4.206 3.960 0.000 0.000 0.261 129 G C -1.294 173.504 174.900 -0.170 0.000 1.197 129 G CA -1.130 43.920 45.100 -0.084 0.000 0.870 129 G HN 0.008 nan 8.290 nan 0.000 0.548 130 P HA -0.099 nan 4.420 nan 0.000 0.221 130 P C 1.763 178.876 177.300 -0.311 0.000 1.145 130 P CA 0.617 63.506 63.100 -0.352 0.000 0.795 130 P CB 0.216 31.576 31.700 -0.567 0.000 0.775 131 V N -0.057 119.663 119.914 -0.322 0.000 2.302 131 V HA -0.151 3.969 4.120 0.000 0.000 0.243 131 V C 2.625 178.576 176.094 -0.238 0.000 1.036 131 V CA 1.620 63.718 62.300 -0.337 0.000 1.020 131 V CB -1.035 30.404 31.823 -0.640 0.000 0.657 131 V HN 0.006 nan 8.190 nan 0.000 0.453 132 M N -0.401 119.098 119.600 -0.167 0.000 2.394 132 M HA -0.063 4.417 4.480 0.000 0.000 0.264 132 M C 1.872 178.117 176.300 -0.092 0.000 1.073 132 M CA 1.294 56.541 55.300 -0.089 0.000 1.111 132 M CB -1.072 31.512 32.600 -0.027 0.000 1.401 132 M HN 0.419 nan 8.290 nan 0.000 0.448 133 Q N 0.272 120.006 119.800 -0.110 0.000 2.319 133 Q HA 0.091 4.431 4.340 0.000 0.000 0.202 133 Q C -0.325 175.606 176.000 -0.115 0.000 0.896 133 Q CA -0.169 55.575 55.803 -0.098 0.000 0.942 133 Q CB 0.342 29.027 28.738 -0.088 0.000 1.083 133 Q HN 0.390 nan 8.270 nan 0.000 0.510 134 K N 0.765 121.076 120.400 -0.149 0.000 3.419 134 K HA -0.220 4.100 4.320 0.000 0.000 0.272 134 K C -0.087 176.430 176.600 -0.138 0.000 0.973 134 K CA 0.391 56.578 56.287 -0.167 0.000 0.749 134 K CB -0.912 31.487 32.500 -0.168 0.000 1.403 134 K HN 0.246 nan 8.250 nan 0.000 0.456 135 R N 0.419 120.829 120.500 -0.150 0.000 2.507 135 R HA 0.016 4.356 4.340 0.000 0.000 0.298 135 R C 0.494 176.714 176.300 -0.133 0.000 0.999 135 R CA 0.368 56.392 56.100 -0.127 0.000 1.082 135 R CB 0.574 30.797 30.300 -0.129 0.000 1.246 135 R HN 0.429 nan 8.270 nan 0.000 0.553 136 T N -3.174 111.292 114.554 -0.148 0.000 2.909 136 T HA 0.307 4.658 4.350 0.000 0.000 0.286 136 T C 1.187 175.823 174.700 -0.107 0.000 1.002 136 T CA -0.790 61.224 62.100 -0.144 0.000 1.074 136 T CB 2.119 70.876 68.868 -0.184 0.000 0.984 136 T HN -0.206 nan 8.240 nan 0.000 0.495 137 V N 1.895 121.754 119.914 -0.091 0.000 2.599 137 V HA 0.341 4.461 4.120 0.000 0.000 0.237 137 V C 0.678 176.764 176.094 -0.014 0.000 1.081 137 V CA 1.045 63.323 62.300 -0.037 0.000 1.107 137 V CB -0.735 31.071 31.823 -0.028 0.000 0.808 137 V HN 1.165 nan 8.190 nan 0.000 0.486 138 K N -1.818 118.562 120.400 -0.034 0.000 2.711 138 K HA 0.222 4.542 4.320 0.000 0.000 0.294 138 K C -2.147 174.475 176.600 0.036 0.000 1.037 138 K CA -0.864 55.439 56.287 0.026 0.000 0.858 138 K CB 0.548 33.134 32.500 0.142 0.000 1.521 138 K HN 0.031 nan 8.250 nan 0.000 0.386 139 W N 1.756 123.166 121.300 0.183 0.000 2.261 139 W HA 0.254 4.914 4.660 -0.000 0.000 0.323 139 W C 0.460 177.079 176.519 0.166 0.000 1.243 139 W CA -0.234 57.212 57.345 0.168 0.000 1.210 139 W CB 0.869 30.423 29.460 0.157 0.000 1.149 139 W HN 0.316 nan 8.180 nan 0.000 0.562 140 E N 2.685 123.124 120.200 0.399 0.000 2.345 140 E HA 0.227 4.577 4.350 0.000 0.000 0.259 140 E C -1.981 174.689 176.600 0.117 0.000 1.117 140 E CA -1.646 54.883 56.400 0.215 0.000 0.913 140 E CB -0.099 29.699 29.700 0.163 0.000 1.057 140 E HN 0.018 nan 8.360 nan 0.000 0.432 141 P HA 0.014 nan 4.420 nan 0.000 0.271 141 P C -0.613 176.662 177.300 -0.042 0.000 1.233 141 P CA 0.182 63.194 63.100 -0.147 0.000 0.789 141 P CB 0.635 32.130 31.700 -0.342 0.000 0.951 142 S N -1.093 114.605 115.700 -0.003 0.000 2.671 142 S HA 0.701 5.171 4.470 0.000 0.000 0.277 142 S C -1.208 173.424 174.600 0.055 0.000 1.165 142 S CA -0.638 57.554 58.200 -0.014 0.000 0.822 142 S CB 1.254 64.392 63.200 -0.103 0.000 1.150 142 S HN 0.226 nan 8.310 nan 0.000 0.479 143 T N 1.353 115.934 114.554 0.045 0.000 2.906 143 T HA 0.440 4.790 4.350 0.000 0.000 0.302 143 T C -0.942 173.819 174.700 0.102 0.000 1.002 143 T CA -0.424 61.738 62.100 0.102 0.000 0.988 143 T CB 1.115 70.032 68.868 0.082 0.000 0.972 143 T HN 0.701 nan 8.240 nan 0.000 0.447 144 E N 2.625 122.909 120.200 0.141 0.000 2.283 144 E HA 0.317 4.667 4.350 0.000 0.000 0.278 144 E C -0.733 175.884 176.600 0.028 0.000 1.027 144 E CA -0.754 55.694 56.400 0.079 0.000 0.843 144 E CB 0.548 30.335 29.700 0.145 0.000 1.062 144 E HN 0.146 nan 8.360 nan 0.000 0.401 145 K N 3.704 124.099 120.400 -0.007 0.000 2.263 145 K HA 0.341 4.661 4.320 0.000 0.000 0.272 145 K C -1.158 175.274 176.600 -0.280 0.000 1.033 145 K CA -0.374 55.811 56.287 -0.170 0.000 0.884 145 K CB 0.938 33.447 32.500 0.014 0.000 1.107 145 K HN 0.335 nan 8.250 nan 0.000 0.460 146 L N 4.968 125.796 121.223 -0.658 0.000 2.322 146 L HA 0.568 4.908 4.340 0.000 0.000 0.281 146 L C -0.880 175.639 176.870 -0.586 0.000 1.014 146 L CA -0.834 53.651 54.840 -0.592 0.000 0.815 146 L CB 0.612 42.217 42.059 -0.756 0.000 1.247 146 L HN 0.548 nan 8.230 nan 0.000 0.421 147 Y N 0.590 120.648 120.300 -0.402 0.000 2.571 147 Y HA 0.775 5.325 4.550 0.000 0.000 0.341 147 Y C -0.865 174.966 175.900 -0.115 0.000 1.076 147 Y CA -1.698 56.278 58.100 -0.207 0.000 1.029 147 Y CB 0.691 39.142 38.460 -0.016 0.000 1.308 147 Y HN 0.169 nan 8.280 nan 0.000 0.461 148 V N 3.161 123.069 119.914 -0.011 0.000 2.649 148 V HA 0.614 4.734 4.120 0.000 0.000 0.292 148 V C -0.241 175.857 176.094 0.006 0.000 1.055 148 V CA -0.113 62.142 62.300 -0.076 0.000 1.023 148 V CB 1.138 32.947 31.823 -0.023 0.000 0.992 148 V HN 0.805 nan 8.190 nan 0.000 0.480 149 R N 2.943 123.409 120.500 -0.056 0.000 2.522 149 R HA 0.362 4.702 4.340 0.000 0.000 0.273 149 R C -0.866 175.422 176.300 -0.020 0.000 1.133 149 R CA -0.314 55.788 56.100 0.003 0.000 0.969 149 R CB 0.844 31.153 30.300 0.014 0.000 1.235 149 R HN 0.686 nan 8.270 nan 0.000 0.433 150 D N 3.726 124.128 120.400 0.003 0.000 2.751 150 D HA -0.175 4.465 4.640 0.000 0.000 0.233 150 D C 0.712 177.010 176.300 -0.002 0.000 1.149 150 D CA 2.236 56.236 54.000 0.000 0.000 0.682 150 D CB -1.125 39.674 40.800 -0.002 0.000 1.068 150 D HN 1.145 nan 8.370 nan 0.000 0.429 151 G N -2.199 106.600 108.800 -0.002 0.000 2.189 151 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 151 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 151 G C 0.529 175.437 174.900 0.012 0.000 0.975 151 G CA 1.396 46.500 45.100 0.008 0.000 0.644 151 G HN 1.295 nan 8.290 nan 0.000 0.537 152 V N -3.141 116.755 119.914 -0.031 0.000 3.182 152 V HA 0.936 5.057 4.120 0.000 0.000 0.311 152 V C 0.050 175.996 176.094 -0.247 0.000 1.221 152 V CA -1.399 60.861 62.300 -0.067 0.000 1.060 152 V CB 1.978 33.793 31.823 -0.014 0.000 1.164 152 V HN 0.740 nan 8.190 nan 0.000 0.466 153 L N 1.775 122.747 121.223 -0.418 0.000 2.307 153 L HA 0.687 5.028 4.340 0.000 0.000 0.284 153 L C -0.237 176.480 176.870 -0.255 0.000 1.023 153 L CA -0.206 54.342 54.840 -0.486 0.000 0.810 153 L CB 1.225 42.718 42.059 -0.942 0.000 1.231 153 L HN 0.727 nan 8.230 nan 0.000 0.423 154 K N 3.303 123.438 120.400 -0.443 0.000 2.156 154 K HA 0.822 5.142 4.320 0.000 0.000 0.254 154 K C -0.441 175.915 176.600 -0.406 0.000 0.950 154 K CA -0.646 55.319 56.287 -0.537 0.000 0.849 154 K CB 1.962 33.829 32.500 -1.055 0.000 1.100 154 K HN 0.794 nan 8.250 nan 0.000 0.434 155 G N 2.032 110.713 108.800 -0.199 0.000 2.744 155 G HA2 0.399 4.359 3.960 0.000 0.000 0.286 155 G HA3 0.399 4.359 3.960 0.000 0.000 0.286 155 G C -1.376 173.514 174.900 -0.017 0.000 1.497 155 G CA -0.470 44.621 45.100 -0.014 0.000 1.070 155 G HN 0.326 nan 8.290 nan 0.000 0.539 156 D N 0.547 120.980 120.400 0.055 0.000 2.362 156 D HA 0.627 5.267 4.640 0.000 0.000 0.247 156 D C -0.757 175.558 176.300 0.026 0.000 1.050 156 D CA -0.363 53.678 54.000 0.069 0.000 0.839 156 D CB 2.785 43.670 40.800 0.143 0.000 1.283 156 D HN 0.380 nan 8.370 nan 0.000 0.477 157 V N 1.890 121.790 119.914 -0.022 0.000 2.851 157 V HA 0.369 4.489 4.120 0.000 0.000 0.307 157 V C -1.395 174.577 176.094 -0.203 0.000 1.129 157 V CA -0.776 61.452 62.300 -0.119 0.000 0.932 157 V CB 2.101 33.797 31.823 -0.212 0.000 1.024 157 V HN 0.485 nan 8.190 nan 0.000 0.426 158 N N 7.053 125.657 118.700 -0.161 0.000 2.415 158 N HA 0.472 5.212 4.740 0.000 0.000 0.246 158 N C -0.463 174.911 175.510 -0.227 0.000 1.078 158 N CA -0.407 52.548 53.050 -0.157 0.000 0.942 158 N CB 0.661 39.099 38.487 -0.082 0.000 1.140 158 N HN 0.543 nan 8.380 nan 0.000 0.501 159 M N 1.828 121.237 119.600 -0.320 0.000 2.598 159 M HA 0.656 5.136 4.480 0.000 0.000 0.317 159 M C -0.334 176.011 176.300 0.076 0.000 1.201 159 M CA -0.810 54.322 55.300 -0.279 0.000 0.971 159 M CB 1.602 33.688 32.600 -0.856 0.000 1.657 159 M HN 0.438 nan 8.290 nan 0.000 0.470 160 A N 2.608 125.614 122.820 0.309 0.000 2.488 160 A HA 0.792 5.112 4.320 0.000 0.000 0.298 160 A C -1.582 176.232 177.584 0.384 0.000 1.044 160 A CA -0.653 51.574 52.037 0.317 0.000 0.693 160 A CB 1.436 20.549 19.000 0.188 0.000 1.272 160 A HN 0.798 nan 8.150 nan 0.000 0.402 161 L N 2.375 123.705 121.223 0.177 0.000 2.296 161 L HA 0.470 4.810 4.340 0.000 0.000 0.286 161 L C 0.735 177.620 176.870 0.025 0.000 1.023 161 L CA -0.571 54.237 54.840 -0.054 0.000 0.812 161 L CB 2.076 43.977 42.059 -0.264 0.000 1.223 161 L HN 0.864 nan 8.230 nan 0.000 0.421 162 S N 3.938 119.595 115.700 -0.071 0.000 2.564 162 S HA 0.568 5.038 4.470 0.000 0.000 0.278 162 S C -0.365 174.122 174.600 -0.188 0.000 1.333 162 S CA -0.734 57.282 58.200 -0.307 0.000 1.048 162 S CB 0.783 63.857 63.200 -0.211 0.000 0.900 162 S HN 0.418 nan 8.310 nan 0.000 0.505 163 L N 1.529 122.631 121.223 -0.201 0.000 2.334 163 L HA 0.490 4.830 4.340 0.000 0.000 0.272 163 L C 0.631 177.440 176.870 -0.102 0.000 1.020 163 L CA -0.843 53.922 54.840 -0.124 0.000 0.812 163 L CB 1.326 43.327 42.059 -0.096 0.000 1.264 163 L HN 0.767 nan 8.230 nan 0.000 0.439 164 E N 1.034 121.185 120.200 -0.083 0.000 2.415 164 E HA 0.178 4.529 4.350 0.000 0.000 0.263 164 E C 0.881 177.450 176.600 -0.052 0.000 0.995 164 E CA 0.940 57.304 56.400 -0.059 0.000 0.915 164 E CB 0.406 30.074 29.700 -0.054 0.000 0.951 164 E HN 0.786 nan 8.360 nan 0.000 0.449 165 G N 2.675 111.451 108.800 -0.040 0.000 2.176 165 G HA2 -0.169 3.791 3.960 0.000 0.000 0.253 165 G HA3 -0.169 3.791 3.960 0.000 0.000 0.253 165 G C 0.511 175.393 174.900 -0.029 0.000 0.979 165 G CA -0.077 45.005 45.100 -0.030 0.000 0.641 165 G HN 1.463 nan 8.290 nan 0.000 0.530 166 G N -1.757 107.016 108.800 -0.045 0.000 2.619 166 G HA2 0.559 4.519 3.960 0.000 0.000 0.686 166 G HA3 0.559 4.519 3.960 0.000 0.000 0.686 166 G C 1.037 175.906 174.900 -0.052 0.000 1.256 166 G CA 0.949 46.023 45.100 -0.043 0.000 0.826 166 G HN 2.643 nan 8.290 nan 0.000 0.619 167 G N -0.344 108.432 108.800 -0.040 0.000 2.796 167 G HA2 0.381 4.341 3.960 0.000 0.000 0.571 167 G HA3 0.381 4.341 3.960 0.000 0.000 0.571 167 G C -0.527 174.299 174.900 -0.122 0.000 1.370 167 G CA 0.679 45.794 45.100 0.024 0.000 0.856 167 G HN 2.088 nan 8.290 nan 0.000 0.538 168 H N -1.682 117.435 119.070 0.077 0.000 2.797 168 H HA 0.659 5.215 4.556 0.000 0.000 0.372 168 H C -1.009 174.432 175.328 0.188 0.000 1.168 168 H CA -0.423 55.691 56.048 0.110 0.000 1.163 168 H CB 1.865 31.680 29.762 0.089 0.000 1.778 168 H HN 0.751 nan 8.280 nan 0.000 0.551 169 Y N 2.013 122.410 120.300 0.162 0.000 2.338 169 Y HA 0.398 4.948 4.550 -0.000 0.000 0.328 169 Y C -0.816 175.208 175.900 0.206 0.000 0.965 169 Y CA -1.030 57.161 58.100 0.152 0.000 1.208 169 Y CB 0.512 39.033 38.460 0.101 0.000 1.132 169 Y HN 0.485 nan 8.280 nan 0.000 0.469 170 R N 3.949 124.469 120.500 0.033 0.000 2.531 170 R HA 0.531 4.871 4.340 0.000 0.000 0.273 170 R C -1.049 175.138 176.300 -0.187 0.000 1.070 170 R CA -0.298 55.779 56.100 -0.038 0.000 1.112 170 R CB 1.249 31.555 30.300 0.010 0.000 1.049 170 R HN 0.786 nan 8.270 nan 0.000 0.508 171 C N 1.970 121.190 119.300 -0.134 0.000 2.811 171 C HA 0.328 4.788 4.460 0.000 0.000 0.352 171 C C -1.600 173.313 174.990 -0.128 0.000 1.098 171 C CA -0.718 58.149 59.018 -0.252 0.000 1.295 171 C CB 1.468 28.937 27.740 -0.451 0.000 1.758 171 C HN 0.706 nan 8.230 nan 0.000 0.488 172 D N 4.403 124.764 120.400 -0.066 0.000 2.280 172 D HA 0.488 5.128 4.640 0.000 0.000 0.236 172 D C -0.622 175.781 176.300 0.171 0.000 1.082 172 D CA 0.047 54.048 54.000 0.002 0.000 0.834 172 D CB 0.883 41.675 40.800 -0.014 0.000 1.100 172 D HN 0.329 nan 8.370 nan 0.000 0.486 173 F N 1.509 121.349 119.950 -0.183 0.000 2.404 173 F HA 0.389 4.916 4.527 0.000 0.000 0.339 173 F C 0.886 176.596 175.800 -0.149 0.000 1.105 173 F CA -0.740 57.143 58.000 -0.195 0.000 1.087 173 F CB 1.122 39.969 39.000 -0.254 0.000 1.143 173 F HN -0.088 nan 8.300 nan 0.000 0.491 174 K N 2.267 122.663 120.400 -0.006 0.000 2.604 174 K HA 0.445 4.765 4.320 0.000 0.000 0.247 174 K C -1.030 175.483 176.600 -0.145 0.000 0.956 174 K CA -0.445 55.812 56.287 -0.050 0.000 0.896 174 K CB 1.899 34.377 32.500 -0.035 0.000 1.131 174 K HN 0.559 nan 8.250 nan 0.000 0.440 175 T N 1.158 115.581 114.554 -0.219 0.000 2.856 175 T HA 0.388 4.738 4.350 0.000 0.000 0.283 175 T C -0.349 174.074 174.700 -0.461 0.000 1.008 175 T CA -0.533 61.323 62.100 -0.407 0.000 0.997 175 T CB 1.720 70.166 68.868 -0.703 0.000 0.992 175 T HN 0.269 nan 8.240 nan 0.000 0.454 176 T N 2.968 117.281 114.554 -0.403 0.000 2.809 176 T HA 0.486 4.836 4.350 0.000 0.000 0.284 176 T C -1.207 173.363 174.700 -0.217 0.000 0.992 176 T CA -0.502 61.434 62.100 -0.274 0.000 0.957 176 T CB 0.255 69.053 68.868 -0.117 0.000 0.942 176 T HN 0.406 nan 8.240 nan 0.000 0.439 177 Y N 2.096 122.442 120.300 0.078 0.000 2.341 177 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 177 Y C 0.665 176.694 175.900 0.216 0.000 1.014 177 Y CA -1.002 57.257 58.100 0.264 0.000 1.111 177 Y CB 1.269 39.886 38.460 0.262 0.000 1.194 177 Y HN 0.335 nan 8.280 nan 0.000 0.462 178 K N 2.564 123.259 120.400 0.491 0.000 2.559 178 K HA 0.690 5.010 4.320 0.000 0.000 0.249 178 K C -0.735 176.055 176.600 0.318 0.000 0.958 178 K CA -0.738 55.756 56.287 0.344 0.000 0.901 178 K CB 1.811 34.422 32.500 0.186 0.000 1.124 178 K HN 0.752 nan 8.250 nan 0.000 0.437 179 A N 2.525 125.468 122.820 0.206 0.000 2.462 179 A HA 0.098 4.418 4.320 0.000 0.000 0.243 179 A C 0.388 177.945 177.584 -0.046 0.000 1.076 179 A CA -0.098 51.885 52.037 -0.090 0.000 0.773 179 A CB 0.222 18.898 19.000 -0.540 0.000 1.010 179 A HN 0.782 nan 8.150 nan 0.000 0.493 180 K N 0.555 120.912 120.400 -0.072 0.000 2.546 180 K HA 0.051 4.372 4.320 0.000 0.000 0.198 180 K C 0.059 176.616 176.600 -0.072 0.000 1.028 180 K CA 0.653 56.906 56.287 -0.056 0.000 1.150 180 K CB -0.312 32.154 32.500 -0.057 0.000 0.876 180 K HN 0.757 nan 8.250 nan 0.000 0.508 181 K N -2.564 117.774 120.400 -0.102 0.000 2.658 181 K HA 0.217 4.537 4.320 0.000 0.000 0.293 181 K C -0.992 175.539 176.600 -0.116 0.000 1.026 181 K CA -0.985 55.247 56.287 -0.092 0.000 0.871 181 K CB 1.042 33.487 32.500 -0.092 0.000 1.524 181 K HN -0.270 nan 8.250 nan 0.000 0.400 182 V N 1.956 121.819 119.914 -0.086 0.000 2.485 182 V HA 0.260 4.380 4.120 0.000 0.000 0.287 182 V C 0.310 176.331 176.094 -0.121 0.000 1.022 182 V CA -0.150 62.100 62.300 -0.084 0.000 1.067 182 V CB 0.271 32.064 31.823 -0.051 0.000 0.967 182 V HN 0.574 nan 8.190 nan 0.000 0.479 183 V N 2.394 122.213 119.914 -0.158 0.000 3.102 183 V HA 0.603 4.723 4.120 0.000 0.000 0.312 183 V C -0.380 175.644 176.094 -0.116 0.000 1.135 183 V CA -1.108 61.075 62.300 -0.196 0.000 1.022 183 V CB 1.835 33.417 31.823 -0.402 0.000 1.056 183 V HN 0.785 nan 8.190 nan 0.000 0.436 184 Q N 1.051 120.791 119.800 -0.100 0.000 2.332 184 Q HA 0.463 4.803 4.340 0.000 0.000 0.263 184 Q C -1.098 174.900 176.000 -0.005 0.000 0.979 184 Q CA -0.323 55.452 55.803 -0.047 0.000 0.885 184 Q CB 0.951 29.660 28.738 -0.049 0.000 1.218 184 Q HN 0.768 nan 8.270 nan 0.000 0.405 185 L N 6.946 128.184 121.223 0.024 0.000 2.276 185 L HA 0.482 4.822 4.340 0.000 0.000 0.286 185 L C -1.832 175.046 176.870 0.013 0.000 1.061 185 L CA -2.051 52.817 54.840 0.047 0.000 0.807 185 L CB 0.954 43.032 42.059 0.032 0.000 1.177 185 L HN 0.645 nan 8.230 nan 0.000 0.429 186 P HA 0.195 nan 4.420 nan 0.000 0.276 186 P C -1.072 176.260 177.300 0.054 0.000 1.252 186 P CA -0.546 62.555 63.100 0.001 0.000 0.802 186 P CB 1.232 32.915 31.700 -0.027 0.000 1.035 187 D N -0.681 119.763 120.400 0.073 0.000 2.423 187 D HA 0.123 4.763 4.640 0.000 0.000 0.255 187 D C -0.203 176.213 176.300 0.193 0.000 1.174 187 D CA -0.165 53.904 54.000 0.115 0.000 1.008 187 D CB 0.004 40.860 40.800 0.094 0.000 1.101 187 D HN 0.329 nan 8.370 nan 0.000 0.516 188 Y N 1.871 122.189 120.300 0.031 0.000 2.721 188 Y HA -0.012 4.538 4.550 0.000 0.000 0.329 188 Y C 0.710 176.518 175.900 -0.154 0.000 1.211 188 Y CA 0.860 58.918 58.100 -0.069 0.000 1.512 188 Y CB -0.087 38.308 38.460 -0.108 0.000 1.249 188 Y HN 0.324 nan 8.280 nan 0.000 0.549 189 H N 3.734 122.399 119.070 -0.675 0.000 2.947 189 H HA 0.511 5.068 4.556 0.000 0.000 0.290 189 H C -1.928 172.733 175.328 -1.110 0.000 1.430 189 H CA -1.292 54.319 56.048 -0.728 0.000 1.189 189 H CB 0.907 30.503 29.762 -0.276 0.000 1.875 189 H HN 0.491 nan 8.280 nan 0.000 0.568 190 F N -0.644 119.112 119.950 -0.323 0.000 2.603 190 F HA 0.589 5.116 4.527 0.000 0.000 0.317 190 F C -0.505 174.993 175.800 -0.503 0.000 1.066 190 F CA -1.099 56.598 58.000 -0.504 0.000 0.941 190 F CB 2.502 41.103 39.000 -0.665 0.000 1.291 190 F HN 0.269 nan 8.300 nan 0.000 0.472 191 V N 1.543 121.362 119.914 -0.159 0.000 2.488 191 V HA 0.286 4.406 4.120 0.000 0.000 0.293 191 V C -1.138 174.854 176.094 -0.170 0.000 1.027 191 V CA -0.820 61.347 62.300 -0.221 0.000 0.862 191 V CB 1.554 33.216 31.823 -0.269 0.000 1.008 191 V HN 0.612 nan 8.190 nan 0.000 0.428 192 D N 3.474 123.814 120.400 -0.100 0.000 2.345 192 D HA 0.437 5.077 4.640 0.000 0.000 0.247 192 D C -0.147 176.006 176.300 -0.244 0.000 1.108 192 D CA 0.230 54.201 54.000 -0.049 0.000 0.894 192 D CB 0.650 41.447 40.800 -0.005 0.000 1.203 192 D HN 0.534 nan 8.370 nan 0.000 0.430 193 H N 0.723 119.777 119.070 -0.026 0.000 2.865 193 H HA 0.387 4.943 4.556 0.000 0.000 0.372 193 H C -0.808 174.576 175.328 0.092 0.000 1.173 193 H CA -0.512 55.540 56.048 0.006 0.000 1.147 193 H CB 2.225 31.977 29.762 -0.016 0.000 1.805 193 H HN 0.373 nan 8.280 nan 0.000 0.553 194 H N 1.303 120.478 119.070 0.176 0.000 3.287 194 H HA 0.264 4.820 4.556 0.000 0.000 0.329 194 H C -1.565 173.887 175.328 0.206 0.000 1.130 194 H CA -0.379 55.771 56.048 0.169 0.000 1.593 194 H CB 0.215 30.070 29.762 0.154 0.000 1.916 194 H HN 0.592 nan 8.280 nan 0.000 0.503 195 I N 3.461 124.256 120.570 0.374 0.000 2.392 195 I HA 0.413 4.583 4.170 0.000 0.000 0.295 195 I C -0.789 175.473 176.117 0.241 0.000 0.985 195 I CA -0.267 61.190 61.300 0.262 0.000 1.221 195 I CB 0.820 38.970 38.000 0.251 0.000 1.366 195 I HN 0.596 nan 8.210 nan 0.000 0.467 196 E N 7.031 127.335 120.200 0.173 0.000 2.321 196 E HA 0.404 4.754 4.350 0.000 0.000 0.278 196 E C -1.255 175.448 176.600 0.171 0.000 0.902 196 E CA -0.682 55.802 56.400 0.139 0.000 0.758 196 E CB 2.738 32.422 29.700 -0.027 0.000 1.213 196 E HN 0.499 nan 8.360 nan 0.000 0.426 197 I N 3.675 124.355 120.570 0.183 0.000 2.337 197 I HA 0.071 4.241 4.170 0.000 0.000 0.291 197 I C 1.091 177.265 176.117 0.095 0.000 1.046 197 I CA -0.230 61.174 61.300 0.173 0.000 1.324 197 I CB 0.555 38.676 38.000 0.202 0.000 1.409 197 I HN 0.334 nan 8.210 nan 0.000 0.494 198 K N 3.805 124.225 120.400 0.033 0.000 2.314 198 K HA 0.114 4.434 4.320 0.000 0.000 0.198 198 K C 0.379 176.950 176.600 -0.049 0.000 1.045 198 K CA 0.422 56.664 56.287 -0.074 0.000 0.988 198 K CB 0.116 32.452 32.500 -0.273 0.000 0.783 198 K HN 0.725 nan 8.250 nan 0.000 0.484 199 S N 0.027 115.719 115.700 -0.014 0.000 2.552 199 S HA 0.562 5.032 4.470 0.000 0.000 0.272 199 S C -1.180 173.382 174.600 -0.065 0.000 1.150 199 S CA -1.057 57.090 58.200 -0.088 0.000 0.849 199 S CB 1.510 64.648 63.200 -0.103 0.000 1.113 199 S HN 0.462 nan 8.310 nan 0.000 0.458 200 H N -1.416 117.513 119.070 -0.235 0.000 3.060 200 H HA 0.655 5.211 4.556 0.000 0.000 0.330 200 H C -1.614 173.490 175.328 -0.374 0.000 1.305 200 H CA -0.771 55.056 56.048 -0.369 0.000 1.209 200 H CB 0.149 29.531 29.762 -0.635 0.000 1.913 200 H HN 0.631 nan 8.280 nan 0.000 0.534 201 D N 0.802 121.051 120.400 -0.251 0.000 2.411 201 D HA 0.111 4.751 4.640 0.000 0.000 0.251 201 D C 1.246 177.436 176.300 -0.183 0.000 1.201 201 D CA -0.812 53.056 54.000 -0.220 0.000 0.996 201 D CB 1.135 41.854 40.800 -0.135 0.000 1.101 201 D HN 0.736 nan 8.370 nan 0.000 0.504 202 K N -0.446 119.876 120.400 -0.130 0.000 2.034 202 K HA -0.242 4.078 4.320 0.000 0.000 0.214 202 K C 0.764 177.359 176.600 -0.009 0.000 1.051 202 K CA 2.120 58.368 56.287 -0.064 0.000 0.931 202 K CB -0.218 32.256 32.500 -0.042 0.000 0.715 202 K HN 0.614 nan 8.250 nan 0.000 0.446 203 D N -1.689 118.712 120.400 0.002 0.000 2.342 203 D HA -0.077 4.564 4.640 0.000 0.000 0.221 203 D C -0.438 175.964 176.300 0.169 0.000 1.101 203 D CA -0.271 53.780 54.000 0.084 0.000 0.837 203 D CB -0.341 40.476 40.800 0.029 0.000 0.938 203 D HN 0.383 nan 8.370 nan 0.000 0.508 204 Y N -0.511 119.740 120.300 -0.082 0.000 4.604 204 Y HA -0.319 4.231 4.550 0.000 0.000 0.230 204 Y C 1.806 177.619 175.900 -0.145 0.000 1.066 204 Y CA 0.593 58.575 58.100 -0.197 0.000 1.990 204 Y CB -2.609 35.665 38.460 -0.309 0.000 1.619 204 Y HN 0.040 nan 8.280 nan 0.000 0.649 205 S N -0.337 115.374 115.700 0.019 0.000 2.419 205 S HA -0.074 4.396 4.470 0.000 0.000 0.233 205 S C 0.739 175.341 174.600 0.003 0.000 1.016 205 S CA 1.084 59.302 58.200 0.030 0.000 0.974 205 S CB -0.062 63.146 63.200 0.013 0.000 0.786 205 S HN 0.459 nan 8.310 nan 0.000 0.492 206 N N 0.756 119.422 118.700 -0.057 0.000 2.352 206 N HA 0.469 5.210 4.740 0.000 0.000 0.291 206 N C -1.551 173.882 175.510 -0.130 0.000 1.040 206 N CA -0.120 52.886 53.050 -0.073 0.000 0.864 206 N CB 2.440 40.889 38.487 -0.065 0.000 1.440 206 N HN -0.103 nan 8.380 nan 0.000 0.483 207 V N 2.042 121.877 119.914 -0.131 0.000 2.760 207 V HA 0.344 4.464 4.120 0.000 0.000 0.309 207 V C -0.520 175.542 176.094 -0.052 0.000 1.077 207 V CA -0.894 61.319 62.300 -0.145 0.000 0.910 207 V CB 2.382 33.992 31.823 -0.355 0.000 1.008 207 V HN 0.621 nan 8.190 nan 0.000 0.424 208 N N 3.152 121.852 118.700 -0.001 0.000 2.446 208 N HA 0.633 5.373 4.740 0.000 0.000 0.265 208 N C -1.336 174.261 175.510 0.146 0.000 0.975 208 N CA -0.341 52.745 53.050 0.061 0.000 0.928 208 N CB 1.444 39.971 38.487 0.066 0.000 1.160 208 N HN 0.613 nan 8.380 nan 0.000 0.495 209 L N 3.501 124.829 121.223 0.174 0.000 2.346 209 L HA 0.572 4.912 4.340 0.000 0.000 0.276 209 L C -1.258 175.772 176.870 0.266 0.000 1.006 209 L CA -0.480 54.505 54.840 0.243 0.000 0.817 209 L CB 1.230 43.428 42.059 0.232 0.000 1.272 209 L HN 0.697 nan 8.230 nan 0.000 0.421 210 H N 2.609 121.723 119.070 0.074 0.000 2.679 210 H HA 0.725 5.281 4.556 0.000 0.000 0.367 210 H C -1.155 174.221 175.328 0.079 0.000 1.162 210 H CA -0.664 55.411 56.048 0.046 0.000 1.181 210 H CB 1.844 31.614 29.762 0.012 0.000 1.693 210 H HN 0.603 nan 8.280 nan 0.000 0.538 211 E N 1.211 121.513 120.200 0.170 0.000 2.343 211 E HA 0.210 4.560 4.350 0.000 0.000 0.278 211 E C -1.686 175.051 176.600 0.229 0.000 0.910 211 E CA -0.794 55.724 56.400 0.195 0.000 0.757 211 E CB 2.047 31.862 29.700 0.192 0.000 1.218 211 E HN 0.614 nan 8.360 nan 0.000 0.435 212 H N 1.755 120.905 119.070 0.132 0.000 2.658 212 H HA 0.738 5.294 4.556 0.000 0.000 0.337 212 H C -1.895 173.495 175.328 0.103 0.000 1.009 212 H CA -0.263 55.853 56.048 0.115 0.000 1.231 212 H CB 1.464 31.296 29.762 0.117 0.000 1.508 212 H HN 0.541 nan 8.280 nan 0.000 0.517 213 A N 4.503 127.332 122.820 0.014 0.000 2.422 213 A HA 0.662 4.982 4.320 0.000 0.000 0.302 213 A C -1.159 176.302 177.584 -0.206 0.000 1.041 213 A CA -0.743 51.163 52.037 -0.219 0.000 0.708 213 A CB 1.444 20.313 19.000 -0.218 0.000 1.257 213 A HN 0.756 nan 8.150 nan 0.000 0.414 214 E N 0.600 120.639 120.200 -0.268 0.000 2.308 214 E HA 0.579 4.929 4.350 0.000 0.000 0.275 214 E C -0.601 175.905 176.600 -0.157 0.000 0.890 214 E CA -0.803 55.501 56.400 -0.159 0.000 0.754 214 E CB 2.404 32.043 29.700 -0.102 0.000 1.207 214 E HN 0.908 nan 8.360 nan 0.000 0.426 215 A N 2.393 125.055 122.820 -0.263 0.000 2.295 215 A HA 0.713 5.033 4.320 0.000 0.000 0.318 215 A C -0.847 176.707 177.584 -0.049 0.000 1.134 215 A CA -0.311 51.523 52.037 -0.338 0.000 0.827 215 A CB 0.227 18.637 19.000 -0.983 0.000 1.136 215 A HN 0.783 nan 8.150 nan 0.000 0.493 216 H N -2.081 116.986 119.070 -0.005 0.000 3.016 216 H HA 0.640 5.196 4.556 0.000 0.000 0.362 216 H C 0.120 175.600 175.328 0.252 0.000 1.233 216 H CA -0.240 55.859 56.048 0.085 0.000 1.124 216 H CB 1.334 31.131 29.762 0.059 0.000 1.850 216 H HN 0.411 nan 8.280 nan 0.000 0.549 217 S N -0.333 115.554 115.700 0.313 0.000 2.539 217 S HA 0.222 4.693 4.470 0.000 0.000 0.226 217 S C 0.033 174.873 174.600 0.399 0.000 1.054 217 S CA -0.209 58.180 58.200 0.314 0.000 0.910 217 S CB 0.067 63.373 63.200 0.177 0.000 0.818 217 S HN 0.565 nan 8.310 nan 0.000 0.490 218 E N 0.817 121.207 120.200 0.316 0.000 2.199 218 E HA 0.721 5.071 4.350 0.000 0.000 0.269 218 E C -1.290 175.399 176.600 0.148 0.000 0.899 218 E CA -0.371 56.167 56.400 0.229 0.000 0.772 218 E CB 2.029 31.810 29.700 0.135 0.000 1.155 218 E HN 0.287 nan 8.360 nan 0.000 0.408 219 L N 2.916 124.184 121.223 0.074 0.000 2.354 219 L HA 0.616 4.956 4.340 0.000 0.000 0.269 219 L C -1.789 175.066 176.870 -0.025 0.000 1.005 219 L CA -2.082 52.731 54.840 -0.046 0.000 0.819 219 L CB 1.234 43.177 42.059 -0.193 0.000 1.311 219 L HN 0.458 nan 8.230 nan 0.000 0.423 220 P HA 0.212 nan 4.420 nan 0.000 0.271 220 P C -0.200 177.044 177.300 -0.093 0.000 1.238 220 P CA -0.560 62.493 63.100 -0.078 0.000 0.794 220 P CB 0.408 32.073 31.700 -0.059 0.000 0.959 221 R N 0.000 120.419 120.500 -0.135 0.000 2.786 221 R HA 0.000 4.340 4.340 0.000 0.000 0.208 221 R CA 0.000 56.000 56.100 -0.167 0.000 0.921 221 R CB 0.000 30.188 30.300 -0.187 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535