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 2z6y_1_D DATA FIRST_RESID 3 DATA SEQUENCE VIKPDMKIKL RMEGAVNGHP FAIEGVGLGK PFEGKQSMDL KVKEGGPLPF DATA SEQUENCE AYDILTTVFX XXNRVFAKYP ENIVDYFKQS FPEGYSWERS MNYEDGGICN DATA SEQUENCE ATNDITLDGD CYIYEIRFDG VNFPANGPVM QKRTVKWEPS TEKLYVRDGV DATA SEQUENCE LKGDVNMALS LEGGGHYRCD FKTTYKAKKV VQLPDYHFVD HHIEIKSHDK DATA SEQUENCE DYSNVNLHEH AEAHSE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.111 176.094 0.029 0.000 1.182 3 V CA 0.000 62.330 62.300 0.050 0.000 1.235 3 V CB 0.000 31.861 31.823 0.063 0.000 1.184 4 I N 1.423 122.032 120.570 0.064 0.000 2.439 4 I HA 0.503 4.673 4.170 -0.001 0.000 0.285 4 I C -0.294 175.911 176.117 0.148 0.000 1.021 4 I CA -0.425 60.900 61.300 0.041 0.000 1.091 4 I CB 1.734 39.750 38.000 0.026 0.000 1.242 4 I HN 0.514 nan 8.210 nan 0.000 0.439 5 K N 6.176 126.627 120.400 0.086 0.000 2.090 5 K HA 0.345 4.665 4.320 -0.001 0.000 0.250 5 K C -1.704 175.036 176.600 0.235 0.000 1.004 5 K CA -1.449 54.919 56.287 0.136 0.000 0.919 5 K CB 0.860 33.393 32.500 0.056 0.000 1.045 5 K HN 0.189 nan 8.250 nan 0.000 0.471 6 P HA -0.127 nan 4.420 nan 0.000 0.219 6 P C -0.668 176.762 177.300 0.216 0.000 1.146 6 P CA 1.382 64.648 63.100 0.277 0.000 0.808 6 P CB 0.311 32.097 31.700 0.143 0.000 0.779 7 D N -0.557 119.931 120.400 0.147 0.000 2.629 7 D HA 0.436 5.075 4.640 -0.001 0.000 0.250 7 D C -0.033 176.328 176.300 0.102 0.000 1.126 7 D CA -0.065 54.014 54.000 0.131 0.000 0.852 7 D CB 1.813 42.669 40.800 0.093 0.000 1.335 7 D HN -0.038 nan 8.370 nan 0.000 0.518 8 M N 1.169 120.858 119.600 0.148 0.000 2.575 8 M HA 0.306 4.785 4.480 -0.001 0.000 0.284 8 M C -0.658 175.736 176.300 0.155 0.000 1.253 8 M CA -0.956 54.400 55.300 0.093 0.000 0.861 8 M CB 2.951 35.554 32.600 0.005 0.000 1.733 8 M HN -0.077 nan 8.290 nan 0.000 0.462 9 K N 1.431 121.869 120.400 0.064 0.000 2.132 9 K HA 0.809 5.129 4.320 -0.001 0.000 0.241 9 K C -0.990 175.674 176.600 0.107 0.000 1.000 9 K CA -0.466 55.858 56.287 0.062 0.000 0.911 9 K CB 1.446 33.945 32.500 -0.001 0.000 1.093 9 K HN 0.609 nan 8.250 nan 0.000 0.460 10 I N 0.845 121.432 120.570 0.028 0.000 2.722 10 I HA 0.327 4.497 4.170 -0.001 0.000 0.295 10 I C -0.800 175.232 176.117 -0.142 0.000 1.161 10 I CA -0.737 60.528 61.300 -0.060 0.000 1.032 10 I CB 2.381 40.311 38.000 -0.117 0.000 1.244 10 I HN 0.276 nan 8.210 nan 0.000 0.421 11 K N 6.349 126.621 120.400 -0.214 0.000 2.501 11 K HA 0.803 5.123 4.320 -0.001 0.000 0.252 11 K C -1.693 174.791 176.600 -0.193 0.000 0.934 11 K CA -0.726 55.472 56.287 -0.147 0.000 0.797 11 K CB 3.029 35.488 32.500 -0.067 0.000 1.270 11 K HN 0.447 nan 8.250 nan 0.000 0.431 12 L N -1.303 119.864 121.223 -0.093 0.000 2.568 12 L HA 0.687 5.026 4.340 -0.001 0.000 0.257 12 L C -1.358 175.567 176.870 0.092 0.000 1.024 12 L CA -0.861 53.993 54.840 0.022 0.000 0.854 12 L CB 2.092 44.215 42.059 0.107 0.000 1.460 12 L HN 0.628 nan 8.230 nan 0.000 0.409 13 R N 1.968 122.557 120.500 0.149 0.000 2.564 13 R HA 0.782 5.122 4.340 -0.001 0.000 0.284 13 R C -1.810 174.596 176.300 0.177 0.000 1.031 13 R CA -0.673 55.511 56.100 0.140 0.000 0.904 13 R CB 1.879 32.230 30.300 0.085 0.000 1.199 13 R HN 1.010 nan 8.270 nan 0.000 0.443 14 M N 3.586 123.313 119.600 0.211 0.000 2.393 14 M HA 0.444 4.924 4.480 -0.001 0.000 0.316 14 M C -1.516 174.816 176.300 0.053 0.000 1.087 14 M CA -0.353 55.057 55.300 0.184 0.000 0.937 14 M CB 2.073 34.881 32.600 0.347 0.000 1.668 14 M HN 0.643 nan 8.290 nan 0.000 0.438 15 E N 2.878 123.042 120.200 -0.060 0.000 2.248 15 E HA 0.788 5.138 4.350 -0.001 0.000 0.267 15 E C -0.639 175.761 176.600 -0.334 0.000 0.877 15 E CA -0.850 55.428 56.400 -0.203 0.000 0.759 15 E CB 2.532 32.166 29.700 -0.110 0.000 1.182 15 E HN 0.954 nan 8.360 nan 0.000 0.418 16 G N 0.671 109.046 108.800 -0.709 0.000 2.490 16 G HA2 0.715 4.674 3.960 -0.001 0.000 0.308 16 G HA3 0.715 4.674 3.960 -0.001 0.000 0.308 16 G C -1.803 172.776 174.900 -0.536 0.000 1.286 16 G CA -0.119 44.649 45.100 -0.555 0.000 0.825 16 G HN 0.607 nan 8.290 nan 0.000 0.479 17 A N -1.467 121.359 122.820 0.010 0.000 2.604 17 A HA 0.790 5.110 4.320 -0.001 0.000 0.295 17 A C -1.704 176.074 177.584 0.323 0.000 1.067 17 A CA -0.482 51.698 52.037 0.238 0.000 0.683 17 A CB 1.888 20.940 19.000 0.087 0.000 1.281 17 A HN 1.641 nan 8.150 nan 0.000 0.407 18 V N 2.287 122.349 119.914 0.247 0.000 2.525 18 V HA 0.414 4.534 4.120 -0.001 0.000 0.299 18 V C -0.094 176.056 176.094 0.094 0.000 1.034 18 V CA -0.489 61.837 62.300 0.044 0.000 0.863 18 V CB 1.310 32.846 31.823 -0.480 0.000 0.999 18 V HN 1.030 nan 8.190 nan 0.000 0.423 19 N N 3.711 122.461 118.700 0.083 0.000 2.725 19 N HA -0.204 4.536 4.740 -0.001 0.000 0.249 19 N C 1.134 176.534 175.510 -0.184 0.000 1.103 19 N CA 1.970 55.036 53.050 0.025 0.000 0.707 19 N CB -1.123 37.434 38.487 0.116 0.000 1.043 19 N HN 1.592 nan 8.380 nan 0.000 0.553 20 G N -1.833 106.888 108.800 -0.132 0.000 2.179 20 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.260 20 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.260 20 G C -0.376 174.384 174.900 -0.234 0.000 0.977 20 G CA 0.450 45.428 45.100 -0.202 0.000 0.641 20 G HN 0.658 nan 8.290 nan 0.000 0.533 21 H N 1.434 120.582 119.070 0.129 0.000 2.556 21 H HA 0.392 4.947 4.556 -0.001 0.000 0.310 21 H C -2.152 173.321 175.328 0.241 0.000 1.057 21 H CA -1.472 54.673 56.048 0.162 0.000 1.264 21 H CB 1.709 31.576 29.762 0.175 0.000 1.404 21 H HN 0.274 nan 8.280 nan 0.000 0.462 22 P HA 0.185 nan 4.420 nan 0.000 0.274 22 P C -0.604 176.891 177.300 0.326 0.000 1.237 22 P CA -0.170 63.050 63.100 0.200 0.000 0.793 22 P CB 1.024 32.774 31.700 0.084 0.000 0.977 23 F N -1.982 118.056 119.950 0.148 0.000 2.773 23 F HA 0.798 5.325 4.527 -0.001 0.000 0.314 23 F C -2.147 173.726 175.800 0.121 0.000 1.160 23 F CA -1.383 56.701 58.000 0.140 0.000 0.920 23 F CB 0.737 39.850 39.000 0.189 0.000 1.323 23 F HN 0.540 nan 8.300 nan 0.000 0.457 24 A N 1.695 124.664 122.820 0.248 0.000 2.549 24 A HA 0.898 5.218 4.320 -0.001 0.000 0.297 24 A C -1.724 176.030 177.584 0.284 0.000 1.061 24 A CA -0.795 51.328 52.037 0.142 0.000 0.690 24 A CB 1.557 20.599 19.000 0.071 0.000 1.287 24 A HN 0.879 nan 8.150 nan 0.000 0.402 25 I N 0.808 121.539 120.570 0.268 0.000 2.722 25 I HA 0.386 4.556 4.170 -0.001 0.000 0.295 25 I C -0.663 175.559 176.117 0.176 0.000 1.161 25 I CA -0.326 61.128 61.300 0.255 0.000 1.032 25 I CB 2.587 40.814 38.000 0.379 0.000 1.244 25 I HN 0.752 nan 8.210 nan 0.000 0.421 26 E N 2.824 123.081 120.200 0.095 0.000 2.277 26 E HA 0.760 5.110 4.350 -0.001 0.000 0.266 26 E C -0.589 176.001 176.600 -0.017 0.000 0.901 26 E CA -0.871 55.560 56.400 0.052 0.000 0.782 26 E CB 2.983 32.707 29.700 0.040 0.000 1.228 26 E HN 0.769 nan 8.360 nan 0.000 0.424 27 G N 0.193 108.970 108.800 -0.038 0.000 2.659 27 G HA2 0.571 4.530 3.960 -0.001 0.000 0.296 27 G HA3 0.571 4.530 3.960 -0.001 0.000 0.296 27 G C -1.434 173.416 174.900 -0.083 0.000 1.369 27 G CA -0.391 44.652 45.100 -0.095 0.000 0.937 27 G HN 0.287 nan 8.290 nan 0.000 0.485 28 V N -0.010 119.852 119.914 -0.086 0.000 2.760 28 V HA 0.971 5.090 4.120 -0.001 0.000 0.309 28 V C 0.501 176.545 176.094 -0.083 0.000 1.077 28 V CA 0.345 62.599 62.300 -0.077 0.000 0.910 28 V CB 1.572 33.363 31.823 -0.052 0.000 1.008 28 V HN 1.470 nan 8.190 nan 0.000 0.424 29 G N 3.153 111.902 108.800 -0.084 0.000 2.634 29 G HA2 0.820 4.780 3.960 -0.001 0.000 0.309 29 G HA3 0.820 4.780 3.960 -0.001 0.000 0.309 29 G C -2.090 172.772 174.900 -0.063 0.000 1.299 29 G CA -0.350 44.695 45.100 -0.091 0.000 0.798 29 G HN 1.043 nan 8.290 nan 0.000 0.490 30 L N -2.875 118.300 121.223 -0.080 0.000 2.671 30 L HA 1.050 5.390 4.340 -0.001 0.000 0.259 30 L C 0.104 176.945 176.870 -0.049 0.000 1.021 30 L CA -0.649 54.184 54.840 -0.011 0.000 0.871 30 L CB 1.159 43.223 42.059 0.009 0.000 1.472 30 L HN 1.727 nan 8.230 nan 0.000 0.410 31 G N -0.195 108.680 108.800 0.124 0.000 2.548 31 G HA2 0.626 4.585 3.960 -0.001 0.000 0.301 31 G HA3 0.626 4.585 3.960 -0.001 0.000 0.301 31 G C -1.930 173.221 174.900 0.419 0.000 1.349 31 G CA -0.942 44.275 45.100 0.196 0.000 0.792 31 G HN 0.554 nan 8.290 nan 0.000 0.481 32 K N 1.768 122.421 120.400 0.423 0.000 2.572 32 K HA 0.319 4.638 4.320 -0.001 0.000 0.244 32 K C -1.827 174.957 176.600 0.307 0.000 0.965 32 K CA -1.804 54.677 56.287 0.324 0.000 0.943 32 K CB 3.189 35.836 32.500 0.244 0.000 1.154 32 K HN 0.192 nan 8.250 nan 0.000 0.447 33 P HA -0.187 nan 4.420 nan 0.000 0.216 33 P C 0.707 177.859 177.300 -0.246 0.000 1.150 33 P CA 1.448 64.367 63.100 -0.302 0.000 0.843 33 P CB 0.098 31.415 31.700 -0.638 0.000 0.787 34 F N 0.162 120.162 119.950 0.083 0.000 2.615 34 F HA 0.034 4.560 4.527 -0.001 0.000 0.297 34 F C 2.245 178.119 175.800 0.122 0.000 1.124 34 F CA 0.665 58.723 58.000 0.096 0.000 1.451 34 F CB -0.493 38.551 39.000 0.074 0.000 1.103 34 F HN -0.131 nan 8.300 nan 0.000 0.569 35 E N -0.180 120.194 120.200 0.290 0.000 2.447 35 E HA 0.148 4.498 4.350 -0.001 0.000 0.195 35 E C 1.854 178.614 176.600 0.267 0.000 1.028 35 E CA 0.715 57.266 56.400 0.252 0.000 0.876 35 E CB -0.168 29.664 29.700 0.221 0.000 0.885 35 E HN 0.288 nan 8.360 nan 0.000 0.500 36 G N 2.030 110.981 108.800 0.252 0.000 2.176 36 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.252 36 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.252 36 G C -0.017 175.093 174.900 0.350 0.000 1.024 36 G CA 0.637 45.888 45.100 0.252 0.000 0.755 36 G HN 0.205 nan 8.290 nan 0.000 0.507 37 K N -0.172 120.431 120.400 0.338 0.000 2.371 37 K HA 0.678 4.998 4.320 -0.001 0.000 0.251 37 K C 0.080 176.767 176.600 0.145 0.000 0.934 37 K CA -0.740 55.701 56.287 0.257 0.000 0.798 37 K CB 1.803 34.414 32.500 0.184 0.000 1.204 37 K HN 0.564 nan 8.250 nan 0.000 0.427 38 Q N -0.475 119.316 119.800 -0.016 0.000 2.522 38 Q HA 0.614 4.953 4.340 -0.001 0.000 0.285 38 Q C -1.485 174.352 176.000 -0.272 0.000 0.982 38 Q CA -1.090 54.563 55.803 -0.250 0.000 0.805 38 Q CB 2.041 30.373 28.738 -0.676 0.000 1.457 38 Q HN 0.614 nan 8.270 nan 0.000 0.394 39 S N 1.003 116.489 115.700 -0.358 0.000 2.579 39 S HA 0.893 5.362 4.470 -0.001 0.000 0.272 39 S C -0.660 173.768 174.600 -0.288 0.000 1.141 39 S CA -0.756 57.133 58.200 -0.517 0.000 0.843 39 S CB 1.773 64.362 63.200 -1.019 0.000 1.122 39 S HN 0.990 nan 8.310 nan 0.000 0.468 40 M N 0.184 119.667 119.600 -0.196 0.000 2.603 40 M HA 0.653 5.132 4.480 -0.001 0.000 0.275 40 M C -2.463 173.792 176.300 -0.076 0.000 1.226 40 M CA -0.651 54.578 55.300 -0.119 0.000 0.870 40 M CB 1.960 34.499 32.600 -0.101 0.000 1.716 40 M HN 0.417 nan 8.290 nan 0.000 0.482 41 D N 2.701 123.055 120.400 -0.077 0.000 2.308 41 D HA 0.712 5.352 4.640 -0.001 0.000 0.242 41 D C -1.258 174.986 176.300 -0.093 0.000 1.059 41 D CA -0.114 53.848 54.000 -0.063 0.000 0.830 41 D CB 2.377 43.149 40.800 -0.047 0.000 1.161 41 D HN 0.563 nan 8.370 nan 0.000 0.494 42 L N 1.717 122.881 121.223 -0.099 0.000 2.346 42 L HA 0.496 4.835 4.340 -0.001 0.000 0.276 42 L C 0.078 176.929 176.870 -0.032 0.000 1.006 42 L CA -0.723 54.044 54.840 -0.122 0.000 0.817 42 L CB 2.033 43.959 42.059 -0.221 0.000 1.272 42 L HN 0.052 nan 8.230 nan 0.000 0.421 43 K N 1.998 122.397 120.400 -0.002 0.000 2.471 43 K HA 0.533 4.853 4.320 -0.001 0.000 0.252 43 K C -1.297 175.354 176.600 0.085 0.000 0.938 43 K CA -0.661 55.648 56.287 0.035 0.000 0.796 43 K CB 2.112 34.621 32.500 0.015 0.000 1.161 43 K HN 0.330 nan 8.250 nan 0.000 0.425 44 V N 5.568 125.548 119.914 0.111 0.000 2.521 44 V HA 0.060 4.179 4.120 -0.001 0.000 0.286 44 V C 0.808 176.965 176.094 0.106 0.000 1.034 44 V CA 0.081 62.465 62.300 0.140 0.000 1.045 44 V CB 1.134 33.033 31.823 0.127 0.000 0.974 44 V HN 0.807 nan 8.190 nan 0.000 0.480 45 K N 2.862 123.335 120.400 0.121 0.000 2.365 45 K HA 0.330 4.649 4.320 -0.001 0.000 0.195 45 K C 0.295 176.949 176.600 0.091 0.000 1.079 45 K CA 0.394 56.735 56.287 0.090 0.000 0.979 45 K CB 0.886 33.434 32.500 0.080 0.000 0.929 45 K HN 0.744 nan 8.250 nan 0.000 0.523 46 E N -1.050 119.225 120.200 0.126 0.000 2.366 46 E HA 0.427 4.777 4.350 -0.001 0.000 0.278 46 E C -0.367 176.339 176.600 0.177 0.000 0.923 46 E CA -0.303 56.171 56.400 0.123 0.000 0.761 46 E CB 2.136 31.897 29.700 0.103 0.000 1.231 46 E HN 0.146 nan 8.360 nan 0.000 0.443 47 G N 1.237 110.126 108.800 0.148 0.000 2.148 47 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.254 47 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.254 47 G C 0.401 175.370 174.900 0.114 0.000 0.981 47 G CA -0.032 45.172 45.100 0.173 0.000 0.670 47 G HN 0.722 nan 8.290 nan 0.000 0.528 48 G N 0.114 108.960 108.800 0.076 0.000 2.476 48 G HA2 0.711 4.670 3.960 -0.001 0.000 0.286 48 G HA3 0.711 4.670 3.960 -0.001 0.000 0.286 48 G C -1.190 173.715 174.900 0.008 0.000 1.177 48 G CA -0.421 44.695 45.100 0.026 0.000 0.870 48 G HN 0.372 nan 8.290 nan 0.000 0.528 49 P HA 0.241 nan 4.420 nan 0.000 0.280 49 P C -0.016 177.219 177.300 -0.107 0.000 1.244 49 P CA -0.431 62.644 63.100 -0.041 0.000 0.784 49 P CB 1.244 32.925 31.700 -0.031 0.000 0.913 50 L N 5.343 126.444 121.223 -0.203 0.000 2.601 50 L HA 0.009 4.349 4.340 -0.001 0.000 0.277 50 L C -1.050 175.566 176.870 -0.424 0.000 1.219 50 L CA -0.906 53.653 54.840 -0.469 0.000 0.915 50 L CB -0.126 41.400 42.059 -0.887 0.000 1.160 50 L HN 0.333 nan 8.230 nan 0.000 0.494 51 P HA 0.086 nan 4.420 nan 0.000 0.254 51 P C -0.719 176.544 177.300 -0.062 0.000 1.494 51 P CA 0.132 63.156 63.100 -0.127 0.000 0.961 51 P CB -0.139 31.543 31.700 -0.029 0.000 1.493 52 F N -2.452 117.374 119.950 -0.207 0.000 2.643 52 F HA 0.796 5.323 4.527 -0.000 0.000 0.314 52 F C -0.633 174.978 175.800 -0.315 0.000 1.096 52 F CA -2.355 55.483 58.000 -0.269 0.000 0.953 52 F CB 0.437 39.244 39.000 -0.322 0.000 1.345 52 F HN -0.199 nan 8.300 nan 0.000 0.468 53 A N 1.500 124.281 122.820 -0.065 0.000 2.537 53 A HA 0.063 4.383 4.320 -0.001 0.000 0.260 53 A C 0.394 177.907 177.584 -0.119 0.000 1.082 53 A CA -0.056 51.874 52.037 -0.178 0.000 0.765 53 A CB -0.976 17.925 19.000 -0.165 0.000 1.019 53 A HN 0.988 nan 8.150 nan 0.000 0.507 54 Y N 1.860 121.880 120.300 -0.468 0.000 2.315 54 Y HA -0.226 4.324 4.550 -0.001 0.000 0.288 54 Y C 1.644 177.496 175.900 -0.080 0.000 1.154 54 Y CA 2.324 60.212 58.100 -0.352 0.000 1.229 54 Y CB 0.185 38.309 38.460 -0.560 0.000 0.980 54 Y HN 0.794 nan 8.280 nan 0.000 0.540 55 D N 0.453 120.891 120.400 0.063 0.000 2.182 55 D HA -0.217 4.423 4.640 -0.001 0.000 0.201 55 D C 2.119 178.631 176.300 0.353 0.000 0.986 55 D CA 1.779 55.864 54.000 0.142 0.000 0.847 55 D CB -0.478 40.205 40.800 -0.196 0.000 0.942 55 D HN 0.678 nan 8.370 nan 0.000 0.467 56 I N -1.999 118.711 120.570 0.233 0.000 2.850 56 I HA -0.134 4.035 4.170 -0.001 0.000 0.266 56 I C 1.659 177.952 176.117 0.293 0.000 1.257 56 I CA 0.918 62.483 61.300 0.442 0.000 1.465 56 I CB -0.252 37.892 38.000 0.239 0.000 1.091 56 I HN -0.082 nan 8.210 nan 0.000 0.467 57 L N 0.947 122.171 121.223 0.003 0.000 2.515 57 L HA 0.041 4.381 4.340 -0.001 0.000 0.223 57 L C 2.741 179.516 176.870 -0.158 0.000 1.079 57 L CA 0.903 55.539 54.840 -0.340 0.000 0.857 57 L CB -0.598 41.080 42.059 -0.636 0.000 1.050 57 L HN 0.340 nan 8.230 nan 0.000 0.476 58 T N -2.757 111.956 114.554 0.265 0.000 2.720 58 T HA -0.240 4.110 4.350 -0.001 0.000 0.268 58 T C 1.859 176.744 174.700 0.309 0.000 1.037 58 T CA 1.995 64.365 62.100 0.449 0.000 1.144 58 T CB -1.001 68.210 68.868 0.571 0.000 0.864 58 T HN 0.429 nan 8.240 nan 0.000 0.444 59 T N -0.464 114.219 114.554 0.215 0.000 3.113 59 T HA 0.124 4.474 4.350 -0.001 0.000 0.263 59 T C 1.814 176.570 174.700 0.094 0.000 1.143 59 T CA 0.461 62.615 62.100 0.090 0.000 1.090 59 T CB -0.619 68.260 68.868 0.019 0.000 0.922 59 T HN 0.293 nan 8.240 nan 0.000 0.521 60 V N 0.064 120.024 119.914 0.077 0.000 2.788 60 V HA 0.224 4.343 4.120 -0.001 0.000 0.251 60 V C 1.047 177.231 176.094 0.150 0.000 1.068 60 V CA 0.421 62.811 62.300 0.151 0.000 1.090 60 V CB -0.733 31.096 31.823 0.009 0.000 0.710 60 V HN 0.363 nan 8.190 nan 0.000 0.467 66 R N 1.810 122.171 120.500 -0.233 0.000 2.377 66 R HA 0.168 4.508 4.340 -0.001 0.000 0.207 66 R C 1.020 177.020 176.300 -0.501 0.000 1.075 66 R CA 0.658 56.368 56.100 -0.651 0.000 1.035 66 R CB -0.483 28.708 30.300 -1.848 0.000 0.857 66 R HN 0.483 nan 8.270 nan 0.000 0.475 67 V N -0.209 119.551 119.914 -0.257 0.000 2.626 67 V HA -0.111 4.009 4.120 -0.001 0.000 0.252 67 V C 0.493 176.359 176.094 -0.380 0.000 1.067 67 V CA 1.123 63.246 62.300 -0.295 0.000 1.081 67 V CB -0.420 31.082 31.823 -0.536 0.000 0.686 67 V HN 0.125 nan 8.190 nan 0.000 0.468 68 F N 1.054 120.947 119.950 -0.095 0.000 2.541 68 F HA 0.626 5.152 4.527 -0.001 0.000 0.351 68 F C 0.360 176.162 175.800 0.004 0.000 1.209 68 F CA 0.145 58.132 58.000 -0.021 0.000 1.277 68 F CB 0.039 39.058 39.000 0.033 0.000 1.632 68 F HN 0.046 nan 8.300 nan 0.000 0.619 69 A N 2.238 125.131 122.820 0.121 0.000 2.513 69 A HA 0.417 4.737 4.320 -0.001 0.000 0.296 69 A C -0.957 176.720 177.584 0.156 0.000 1.052 69 A CA -1.063 51.036 52.037 0.103 0.000 0.714 69 A CB 1.135 20.192 19.000 0.096 0.000 1.279 69 A HN 0.358 nan 8.150 nan 0.000 0.397 70 K N 2.610 123.060 120.400 0.083 0.000 2.338 70 K HA 0.350 4.669 4.320 -0.001 0.000 0.290 70 K C -1.604 175.039 176.600 0.070 0.000 1.069 70 K CA 0.169 56.530 56.287 0.123 0.000 0.941 70 K CB 0.090 32.653 32.500 0.104 0.000 1.023 70 K HN 0.622 nan 8.250 nan 0.000 0.477 71 Y N 5.276 125.619 120.300 0.071 0.000 2.331 71 Y HA 0.264 4.814 4.550 -0.001 0.000 0.338 71 Y C -1.792 174.151 175.900 0.073 0.000 0.976 71 Y CA -1.988 56.148 58.100 0.059 0.000 1.137 71 Y CB 1.346 39.829 38.460 0.038 0.000 1.172 71 Y HN 0.660 nan 8.280 nan 0.000 0.478 72 P HA 0.021 nan 4.420 nan 0.000 0.271 72 P C 0.268 177.642 177.300 0.124 0.000 1.233 72 P CA -0.114 63.050 63.100 0.107 0.000 0.789 72 P CB 0.921 32.661 31.700 0.067 0.000 0.951 73 E N 0.983 121.240 120.200 0.095 0.000 2.347 73 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 73 E C 1.154 177.791 176.600 0.061 0.000 1.008 73 E CA 0.723 57.171 56.400 0.080 0.000 0.852 73 E CB -0.476 29.260 29.700 0.060 0.000 0.783 73 E HN 0.377 nan 8.360 nan 0.000 0.505 74 N N 0.231 118.966 118.700 0.058 0.000 2.322 74 N HA -0.007 4.732 4.740 -0.001 0.000 0.194 74 N C -0.108 175.423 175.510 0.036 0.000 1.126 74 N CA 0.153 53.230 53.050 0.044 0.000 0.845 74 N CB 0.278 38.792 38.487 0.044 0.000 0.976 74 N HN 0.110 nan 8.380 nan 0.000 0.475 75 I N 0.839 121.437 120.570 0.046 0.000 2.498 75 I HA 0.242 4.411 4.170 -0.001 0.000 0.290 75 I C -0.414 175.715 176.117 0.021 0.000 1.032 75 I CA -1.272 60.034 61.300 0.011 0.000 1.073 75 I CB 2.733 40.728 38.000 -0.008 0.000 1.251 75 I HN -0.297 nan 8.210 nan 0.000 0.426 76 V N 4.442 124.322 119.914 -0.057 0.000 2.479 76 V HA -0.009 4.110 4.120 -0.001 0.000 0.281 76 V C 0.219 176.204 176.094 -0.181 0.000 1.031 76 V CA 0.131 62.382 62.300 -0.082 0.000 1.038 76 V CB 0.674 32.453 31.823 -0.073 0.000 0.981 76 V HN 0.627 nan 8.190 nan 0.000 0.478 77 D N 3.719 123.967 120.400 -0.255 0.000 2.393 77 D HA 0.065 4.705 4.640 -0.001 0.000 0.232 77 D C 0.539 176.586 176.300 -0.422 0.000 1.192 77 D CA -0.236 53.410 54.000 -0.590 0.000 0.882 77 D CB 0.603 41.108 40.800 -0.491 0.000 1.038 77 D HN 0.580 nan 8.370 nan 0.000 0.499 78 Y N 4.155 124.061 120.300 -0.657 0.000 2.224 78 Y HA -0.192 4.358 4.550 -0.001 0.000 0.289 78 Y C 1.116 176.541 175.900 -0.791 0.000 1.146 78 Y CA 1.640 59.302 58.100 -0.730 0.000 1.182 78 Y CB -0.049 37.824 38.460 -0.979 0.000 0.983 78 Y HN 0.346 nan 8.280 nan 0.000 0.524 79 F N 0.125 119.847 119.950 -0.381 0.000 2.118 79 F HA -0.039 4.487 4.527 -0.001 0.000 0.293 79 F C 2.247 177.948 175.800 -0.165 0.000 1.102 79 F CA 1.351 59.095 58.000 -0.426 0.000 1.247 79 F CB -0.730 38.028 39.000 -0.404 0.000 1.017 79 F HN -0.231 nan 8.300 nan 0.000 0.475 80 K N 0.247 120.651 120.400 0.007 0.000 2.209 80 K HA -0.192 4.127 4.320 -0.001 0.000 0.204 80 K C 1.973 178.624 176.600 0.085 0.000 1.048 80 K CA 1.267 57.593 56.287 0.065 0.000 0.940 80 K CB -0.347 32.109 32.500 -0.073 0.000 0.729 80 K HN 0.435 nan 8.250 nan 0.000 0.451 81 Q N 0.311 120.060 119.800 -0.085 0.000 2.119 81 Q HA -0.128 4.212 4.340 -0.001 0.000 0.201 81 Q C 2.227 178.145 176.000 -0.137 0.000 0.972 81 Q CA 1.707 57.438 55.803 -0.119 0.000 0.847 81 Q CB -0.098 28.503 28.738 -0.228 0.000 0.903 81 Q HN 0.368 nan 8.270 nan 0.000 0.433 82 S N -0.112 115.432 115.700 -0.261 0.000 2.440 82 S HA -0.119 4.350 4.470 -0.001 0.000 0.238 82 S C 0.530 174.918 174.600 -0.352 0.000 1.010 82 S CA 0.440 58.413 58.200 -0.378 0.000 0.972 82 S CB -0.316 62.558 63.200 -0.542 0.000 0.774 82 S HN 0.109 nan 8.310 nan 0.000 0.501 83 F N 2.482 122.450 119.950 0.030 0.000 2.370 83 F HA 0.419 4.946 4.527 -0.001 0.000 0.319 83 F C -0.790 175.032 175.800 0.037 0.000 1.129 83 F CA -2.265 55.782 58.000 0.078 0.000 1.109 83 F CB 0.300 39.387 39.000 0.145 0.000 1.262 83 F HN -0.133 nan 8.300 nan 0.000 0.534 84 P HA -0.137 nan 4.420 nan 0.000 0.222 84 P C 0.681 178.094 177.300 0.188 0.000 1.147 84 P CA 1.359 64.622 63.100 0.271 0.000 0.790 84 P CB 0.214 32.005 31.700 0.153 0.000 0.780 85 E N 0.222 120.443 120.200 0.035 0.000 2.118 85 E HA 0.052 4.402 4.350 -0.001 0.000 0.195 85 E C 1.472 178.005 176.600 -0.112 0.000 0.992 85 E CA 1.390 57.774 56.400 -0.027 0.000 0.804 85 E CB -0.875 28.790 29.700 -0.060 0.000 0.741 85 E HN 0.405 nan 8.360 nan 0.000 0.458 86 G N -0.766 107.772 108.800 -0.437 0.000 2.615 86 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.218 86 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.218 86 G C -0.757 173.947 174.900 -0.327 0.000 1.339 86 G CA -0.326 44.299 45.100 -0.792 0.000 0.884 86 G HN 0.408 nan 8.290 nan 0.000 0.559 87 Y N -2.196 117.929 120.300 -0.291 0.000 2.750 87 Y HA 0.838 5.388 4.550 -0.001 0.000 0.335 87 Y C -0.110 175.820 175.900 0.051 0.000 1.252 87 Y CA -0.374 57.676 58.100 -0.083 0.000 1.064 87 Y CB 0.801 39.254 38.460 -0.012 0.000 1.321 87 Y HN 1.972 nan 8.280 nan 0.000 0.451 88 S N 0.875 116.634 115.700 0.098 0.000 2.627 88 S HA 0.863 5.332 4.470 -0.001 0.000 0.283 88 S C -1.555 173.199 174.600 0.257 0.000 1.127 88 S CA -0.579 57.584 58.200 -0.063 0.000 0.863 88 S CB 2.262 65.410 63.200 -0.087 0.000 1.121 88 S HN 1.501 nan 8.310 nan 0.000 0.479 89 W N -0.016 121.299 121.300 0.026 0.000 3.083 89 W HA 0.764 5.423 4.660 -0.001 0.000 0.333 89 W C -1.672 174.789 176.519 -0.097 0.000 1.217 89 W CA -0.793 56.559 57.345 0.010 0.000 1.170 89 W CB 0.807 30.314 29.460 0.077 0.000 1.437 89 W HN 0.745 nan 8.180 nan 0.000 0.557 90 E N 1.803 122.186 120.200 0.304 0.000 2.288 90 E HA 0.625 4.974 4.350 -0.001 0.000 0.268 90 E C -1.155 175.555 176.600 0.183 0.000 0.885 90 E CA -1.082 55.413 56.400 0.158 0.000 0.767 90 E CB 3.494 33.200 29.700 0.011 0.000 1.220 90 E HN 0.393 nan 8.360 nan 0.000 0.427 91 R N 1.162 121.742 120.500 0.134 0.000 2.626 91 R HA 0.466 4.806 4.340 -0.001 0.000 0.274 91 R C -1.692 174.530 176.300 -0.130 0.000 1.031 91 R CA -0.473 55.601 56.100 -0.042 0.000 0.898 91 R CB 2.129 32.374 30.300 -0.092 0.000 1.222 91 R HN 0.493 nan 8.270 nan 0.000 0.455 92 S N 3.722 119.312 115.700 -0.182 0.000 2.473 92 S HA 0.583 5.053 4.470 -0.001 0.000 0.307 92 S C -0.877 173.578 174.600 -0.243 0.000 1.094 92 S CA -0.695 57.398 58.200 -0.179 0.000 1.070 92 S CB 0.897 64.027 63.200 -0.118 0.000 1.019 92 S HN 0.565 nan 8.310 nan 0.000 0.480 93 M N 4.899 124.350 119.600 -0.247 0.000 2.018 93 M HA 0.333 4.812 4.480 -0.001 0.000 0.311 93 M C -0.333 175.896 176.300 -0.120 0.000 0.928 93 M CA -0.143 54.993 55.300 -0.274 0.000 0.911 93 M CB 1.241 33.593 32.600 -0.413 0.000 1.447 93 M HN 0.607 nan 8.290 nan 0.000 0.407 94 N N 2.612 121.241 118.700 -0.118 0.000 2.457 94 N HA 0.318 5.058 4.740 -0.001 0.000 0.250 94 N C -1.578 173.854 175.510 -0.129 0.000 0.982 94 N CA -0.411 52.599 53.050 -0.067 0.000 0.941 94 N CB 0.926 39.385 38.487 -0.047 0.000 1.120 94 N HN 0.433 nan 8.380 nan 0.000 0.505 95 Y N 1.327 121.605 120.300 -0.036 0.000 2.301 95 Y HA 0.060 4.609 4.550 -0.001 0.000 0.325 95 Y C 1.772 177.630 175.900 -0.070 0.000 1.203 95 Y CA -0.472 57.566 58.100 -0.104 0.000 1.255 95 Y CB 0.957 39.364 38.460 -0.089 0.000 1.232 95 Y HN 0.597 nan 8.280 nan 0.000 0.501 96 E N -0.181 120.048 120.200 0.049 0.000 2.267 96 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 96 E C 0.378 177.079 176.600 0.169 0.000 0.998 96 E CA 1.575 58.036 56.400 0.101 0.000 0.830 96 E CB -0.169 29.596 29.700 0.107 0.000 0.751 96 E HN 0.762 nan 8.360 nan 0.000 0.491 97 D N -0.541 120.027 120.400 0.279 0.000 2.340 97 D HA 0.101 4.740 4.640 -0.001 0.000 0.217 97 D C 1.328 177.694 176.300 0.109 0.000 1.081 97 D CA 0.481 54.613 54.000 0.220 0.000 0.842 97 D CB 0.614 41.592 40.800 0.297 0.000 0.934 97 D HN 0.354 nan 8.370 nan 0.000 0.511 98 G N -0.455 108.386 108.800 0.069 0.000 2.238 98 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.217 98 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.217 98 G C 0.714 175.521 174.900 -0.155 0.000 0.996 98 G CA -0.107 44.978 45.100 -0.024 0.000 0.632 98 G HN 0.744 nan 8.290 nan 0.000 0.503 99 G N 0.580 109.203 108.800 -0.294 0.000 2.432 99 G HA2 0.513 4.473 3.960 -0.001 0.000 0.239 99 G HA3 0.513 4.473 3.960 -0.001 0.000 0.239 99 G C -0.119 174.463 174.900 -0.529 0.000 1.291 99 G CA 0.364 44.867 45.100 -0.995 0.000 0.863 99 G HN 0.692 nan 8.290 nan 0.000 0.560 100 I N 0.448 120.722 120.570 -0.494 0.000 2.619 100 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 100 I C -0.580 175.504 176.117 -0.055 0.000 1.100 100 I CA -0.879 60.346 61.300 -0.125 0.000 1.043 100 I CB 1.245 39.176 38.000 -0.114 0.000 1.239 100 I HN 0.306 nan 8.210 nan 0.000 0.420 101 C N 4.403 123.721 119.300 0.031 0.000 2.455 101 C HA 0.493 4.953 4.460 -0.001 0.000 0.320 101 C C 0.303 175.127 174.990 -0.276 0.000 1.226 101 C CA -0.691 58.248 59.018 -0.133 0.000 1.569 101 C CB 1.152 28.864 27.740 -0.047 0.000 2.200 101 C HN 0.756 nan 8.230 nan 0.000 0.491 102 N N 0.949 119.423 118.700 -0.377 0.000 2.362 102 N HA 0.757 5.497 4.740 -0.001 0.000 0.298 102 N C -0.799 174.482 175.510 -0.381 0.000 1.048 102 N CA -0.179 52.695 53.050 -0.293 0.000 0.858 102 N CB 1.692 40.057 38.487 -0.203 0.000 1.218 102 N HN 0.880 nan 8.380 nan 0.000 0.488 103 A N 0.878 123.564 122.820 -0.223 0.000 2.572 103 A HA 0.754 5.074 4.320 -0.001 0.000 0.295 103 A C -0.742 176.758 177.584 -0.141 0.000 1.072 103 A CA -0.656 51.287 52.037 -0.157 0.000 0.691 103 A CB 1.523 20.521 19.000 -0.004 0.000 1.291 103 A HN 0.546 nan 8.150 nan 0.000 0.404 104 T N -0.737 113.635 114.554 -0.303 0.000 2.903 104 T HA 0.766 5.116 4.350 -0.001 0.000 0.299 104 T C -1.131 173.112 174.700 -0.761 0.000 1.093 104 T CA -0.782 61.028 62.100 -0.484 0.000 1.002 104 T CB 1.907 70.608 68.868 -0.278 0.000 1.127 104 T HN 0.949 nan 8.240 nan 0.000 0.488 105 N N 0.716 118.788 118.700 -1.047 0.000 2.455 105 N HA 0.376 5.115 4.740 -0.001 0.000 0.285 105 N C -2.455 172.649 175.510 -0.677 0.000 1.080 105 N CA -0.405 52.079 53.050 -0.943 0.000 0.932 105 N CB 2.429 40.046 38.487 -1.451 0.000 1.610 105 N HN 0.838 nan 8.380 nan 0.000 0.493 106 D N 2.979 123.161 120.400 -0.364 0.000 2.303 106 D HA 0.464 5.103 4.640 -0.001 0.000 0.236 106 D C -0.542 175.671 176.300 -0.145 0.000 1.068 106 D CA -0.223 53.639 54.000 -0.231 0.000 0.830 106 D CB 0.736 41.463 40.800 -0.123 0.000 1.109 106 D HN 0.479 nan 8.370 nan 0.000 0.496 107 I N 3.443 123.907 120.570 -0.177 0.000 2.362 107 I HA 0.333 4.503 4.170 -0.001 0.000 0.289 107 I C 0.496 176.726 176.117 0.188 0.000 0.994 107 I CA -0.545 60.776 61.300 0.035 0.000 1.158 107 I CB 1.770 39.707 38.000 -0.106 0.000 1.315 107 I HN 0.362 nan 8.210 nan 0.000 0.451 108 T N 3.478 118.222 114.554 0.317 0.000 2.910 108 T HA 0.735 5.085 4.350 -0.001 0.000 0.287 108 T C -0.835 174.127 174.700 0.437 0.000 1.050 108 T CA -0.862 61.429 62.100 0.317 0.000 1.011 108 T CB 2.225 71.199 68.868 0.177 0.000 1.195 108 T HN 0.282 nan 8.240 nan 0.000 0.540 109 L N 1.364 122.793 121.223 0.344 0.000 2.362 109 L HA 0.707 5.047 4.340 -0.001 0.000 0.275 109 L C -1.462 175.457 176.870 0.083 0.000 0.998 109 L CA -0.338 54.625 54.840 0.206 0.000 0.820 109 L CB 1.711 43.908 42.059 0.230 0.000 1.270 109 L HN 0.881 nan 8.230 nan 0.000 0.415 110 D N 4.214 124.617 120.400 0.005 0.000 2.438 110 D HA 0.566 5.206 4.640 -0.001 0.000 0.257 110 D C 0.719 176.991 176.300 -0.047 0.000 1.148 110 D CA 0.716 54.714 54.000 -0.004 0.000 0.902 110 D CB 0.750 41.553 40.800 0.006 0.000 1.062 110 D HN 0.902 nan 8.370 nan 0.000 0.518 111 G N 4.582 113.358 108.800 -0.041 0.000 2.601 111 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.306 111 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.306 111 G C 0.624 175.458 174.900 -0.109 0.000 1.172 111 G CA 0.676 45.744 45.100 -0.053 0.000 0.966 111 G HN 0.610 nan 8.290 nan 0.000 0.542 112 D N 0.142 120.472 120.400 -0.116 0.000 2.368 112 D HA 0.318 4.957 4.640 -0.001 0.000 0.218 112 D C 0.605 176.762 176.300 -0.237 0.000 1.112 112 D CA 0.511 54.409 54.000 -0.170 0.000 0.834 112 D CB -0.318 40.426 40.800 -0.092 0.000 0.953 112 D HN 0.625 nan 8.370 nan 0.000 0.505 113 C N 1.231 120.405 119.300 -0.210 0.000 2.322 113 C HA 0.524 4.984 4.460 -0.001 0.000 0.324 113 C C -0.622 174.258 174.990 -0.183 0.000 1.284 113 C CA -0.750 58.167 59.018 -0.169 0.000 1.606 113 C CB -0.834 26.865 27.740 -0.068 0.000 2.251 113 C HN 0.226 nan 8.230 nan 0.000 0.502 114 Y N 5.637 125.960 120.300 0.039 0.000 2.309 114 Y HA 0.564 5.114 4.550 -0.001 0.000 0.327 114 Y C 0.770 176.687 175.900 0.028 0.000 1.172 114 Y CA -0.477 57.688 58.100 0.108 0.000 1.280 114 Y CB 0.585 39.207 38.460 0.271 0.000 1.234 114 Y HN 0.383 nan 8.280 nan 0.000 0.512 115 I N 3.906 124.651 120.570 0.291 0.000 2.406 115 I HA 0.213 4.382 4.170 -0.001 0.000 0.290 115 I C -1.050 175.285 176.117 0.365 0.000 0.999 115 I CA -1.430 59.970 61.300 0.167 0.000 1.124 115 I CB 0.979 39.058 38.000 0.132 0.000 1.289 115 I HN 0.447 nan 8.210 nan 0.000 0.441 116 Y N 3.229 123.604 120.300 0.125 0.000 2.377 116 Y HA 0.448 4.997 4.550 -0.000 0.000 0.339 116 Y C 0.501 176.424 175.900 0.037 0.000 1.011 116 Y CA -1.700 56.447 58.100 0.077 0.000 1.093 116 Y CB 1.271 39.800 38.460 0.115 0.000 1.201 116 Y HN 0.517 nan 8.280 nan 0.000 0.455 117 E N 4.033 124.313 120.200 0.134 0.000 2.141 117 E HA 0.527 4.876 4.350 -0.001 0.000 0.259 117 E C -1.437 175.144 176.600 -0.031 0.000 0.883 117 E CA -0.234 56.193 56.400 0.046 0.000 0.744 117 E CB 0.607 30.309 29.700 0.003 0.000 1.150 117 E HN 0.648 nan 8.360 nan 0.000 0.420 118 I N 3.474 124.049 120.570 0.008 0.000 2.441 118 I HA 0.441 4.611 4.170 -0.001 0.000 0.295 118 I C -0.259 175.835 176.117 -0.040 0.000 0.994 118 I CA -0.944 60.324 61.300 -0.053 0.000 1.144 118 I CB 1.769 39.792 38.000 0.037 0.000 1.314 118 I HN 0.332 nan 8.210 nan 0.000 0.445 119 R N 5.678 126.128 120.500 -0.083 0.000 2.534 119 R HA 0.576 4.915 4.340 -0.001 0.000 0.301 119 R C -2.029 174.274 176.300 0.003 0.000 0.961 119 R CA -0.482 55.585 56.100 -0.055 0.000 0.871 119 R CB 1.188 31.433 30.300 -0.092 0.000 1.170 119 R HN 0.482 nan 8.270 nan 0.000 0.446 120 F N 2.479 122.359 119.950 -0.117 0.000 2.547 120 F HA 0.500 5.027 4.527 -0.000 0.000 0.316 120 F C -1.448 174.327 175.800 -0.041 0.000 1.121 120 F CA -0.488 57.480 58.000 -0.054 0.000 0.911 120 F CB 2.120 41.141 39.000 0.035 0.000 1.179 120 F HN 0.659 nan 8.300 nan 0.000 0.443 121 D N 3.513 123.638 120.400 -0.459 0.000 2.763 121 D HA 0.527 5.167 4.640 -0.001 0.000 0.235 121 D C -0.742 175.388 176.300 -0.284 0.000 1.334 121 D CA -0.346 53.530 54.000 -0.206 0.000 0.950 121 D CB 1.993 42.716 40.800 -0.129 0.000 1.433 121 D HN 0.770 nan 8.370 nan 0.000 0.580 122 G N 0.561 109.337 108.800 -0.040 0.000 2.495 122 G HA2 0.693 4.653 3.960 -0.001 0.000 0.318 122 G HA3 0.693 4.653 3.960 -0.001 0.000 0.318 122 G C -0.554 174.443 174.900 0.162 0.000 1.257 122 G CA -0.807 44.361 45.100 0.115 0.000 0.962 122 G HN 0.502 nan 8.290 nan 0.000 0.483 123 V N -0.654 119.302 119.914 0.070 0.000 3.160 123 V HA 0.706 4.826 4.120 -0.001 0.000 0.310 123 V C 0.244 176.264 176.094 -0.124 0.000 1.181 123 V CA -1.192 61.120 62.300 0.020 0.000 1.047 123 V CB 1.795 33.598 31.823 -0.032 0.000 1.068 123 V HN 0.745 nan 8.190 nan 0.000 0.441 124 N N -0.496 118.168 118.700 -0.061 0.000 2.725 124 N HA -0.187 4.552 4.740 -0.001 0.000 0.249 124 N C -0.870 174.545 175.510 -0.159 0.000 1.103 124 N CA 1.136 54.124 53.050 -0.103 0.000 0.707 124 N CB -1.428 36.978 38.487 -0.136 0.000 1.043 124 N HN 0.730 nan 8.380 nan 0.000 0.553 125 F N 1.021 120.968 119.950 -0.005 0.000 2.424 125 F HA 0.339 4.866 4.527 -0.000 0.000 0.356 125 F C -1.420 174.378 175.800 -0.003 0.000 1.110 125 F CA -1.871 56.121 58.000 -0.012 0.000 1.161 125 F CB 0.740 39.710 39.000 -0.050 0.000 1.115 125 F HN -0.145 nan 8.300 nan 0.000 0.507 126 P HA 0.073 nan 4.420 nan 0.000 0.268 126 P C 0.122 177.470 177.300 0.080 0.000 1.205 126 P CA 0.078 63.232 63.100 0.089 0.000 0.771 126 P CB 0.970 32.705 31.700 0.059 0.000 0.858 127 A N 3.566 126.422 122.820 0.059 0.000 1.940 127 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 127 A C 1.468 179.063 177.584 0.017 0.000 1.176 127 A CA 2.077 54.140 52.037 0.044 0.000 0.631 127 A CB -1.257 17.766 19.000 0.039 0.000 0.814 127 A HN 0.732 nan 8.150 nan 0.000 0.446 128 N N -0.175 118.531 118.700 0.010 0.000 2.314 128 N HA 0.257 4.997 4.740 -0.001 0.000 0.200 128 N C 0.647 176.137 175.510 -0.033 0.000 1.135 128 N CA 0.566 53.610 53.050 -0.011 0.000 0.835 128 N CB -0.510 37.973 38.487 -0.006 0.000 0.989 128 N HN 0.311 nan 8.380 nan 0.000 0.478 129 G N 0.421 109.202 108.800 -0.032 0.000 2.580 129 G HA2 0.308 4.267 3.960 -0.001 0.000 0.278 129 G HA3 0.308 4.267 3.960 -0.001 0.000 0.278 129 G C -1.607 173.197 174.900 -0.161 0.000 1.212 129 G CA -1.379 43.667 45.100 -0.089 0.000 0.939 129 G HN -0.028 nan 8.290 nan 0.000 0.513 130 P HA -0.080 nan 4.420 nan 0.000 0.218 130 P C 1.958 179.112 177.300 -0.244 0.000 1.148 130 P CA 0.457 63.358 63.100 -0.331 0.000 0.822 130 P CB 0.168 31.504 31.700 -0.607 0.000 0.784 131 V N -1.035 118.740 119.914 -0.233 0.000 2.283 131 V HA -0.193 3.927 4.120 -0.001 0.000 0.243 131 V C 2.220 178.212 176.094 -0.170 0.000 1.039 131 V CA 1.671 63.828 62.300 -0.238 0.000 1.016 131 V CB -1.059 30.489 31.823 -0.459 0.000 0.650 131 V HN 0.070 nan 8.190 nan 0.000 0.449 132 M N -0.404 119.129 119.600 -0.110 0.000 2.476 132 M HA -0.055 4.424 4.480 -0.001 0.000 0.262 132 M C 1.848 178.118 176.300 -0.049 0.000 1.079 132 M CA 1.236 56.510 55.300 -0.044 0.000 1.104 132 M CB -1.060 31.547 32.600 0.012 0.000 1.409 132 M HN 0.436 nan 8.290 nan 0.000 0.467 133 Q N 0.051 119.806 119.800 -0.074 0.000 2.282 133 Q HA 0.104 4.443 4.340 -0.001 0.000 0.206 133 Q C -0.235 175.712 176.000 -0.088 0.000 0.878 133 Q CA -0.177 55.584 55.803 -0.070 0.000 0.944 133 Q CB 0.427 29.124 28.738 -0.068 0.000 1.100 133 Q HN 0.379 nan 8.270 nan 0.000 0.509 134 K N 0.742 121.073 120.400 -0.115 0.000 3.148 134 K HA -0.219 4.101 4.320 -0.001 0.000 0.267 134 K C -0.012 176.516 176.600 -0.120 0.000 0.996 134 K CA 0.402 56.605 56.287 -0.140 0.000 0.737 134 K CB -0.910 31.504 32.500 -0.143 0.000 1.308 134 K HN 0.248 nan 8.250 nan 0.000 0.470 135 R N 0.540 120.964 120.500 -0.126 0.000 2.515 135 R HA 0.008 4.348 4.340 -0.001 0.000 0.294 135 R C 0.583 176.814 176.300 -0.115 0.000 1.021 135 R CA 0.461 56.496 56.100 -0.109 0.000 1.081 135 R CB 0.439 30.672 30.300 -0.112 0.000 1.263 135 R HN 0.382 nan 8.270 nan 0.000 0.557 136 T N -3.322 111.154 114.554 -0.130 0.000 2.875 136 T HA 0.279 4.628 4.350 -0.001 0.000 0.284 136 T C 1.200 175.840 174.700 -0.101 0.000 0.995 136 T CA -0.800 61.222 62.100 -0.131 0.000 1.060 136 T CB 2.143 70.906 68.868 -0.176 0.000 0.967 136 T HN -0.211 nan 8.240 nan 0.000 0.476 137 V N 2.185 122.050 119.914 -0.082 0.000 2.521 137 V HA 0.304 4.424 4.120 -0.001 0.000 0.239 137 V C 0.758 176.847 176.094 -0.008 0.000 1.053 137 V CA 1.289 63.571 62.300 -0.030 0.000 1.073 137 V CB -0.760 31.051 31.823 -0.020 0.000 0.746 137 V HN 1.155 nan 8.190 nan 0.000 0.476 138 K N -2.104 118.280 120.400 -0.028 0.000 2.772 138 K HA 0.167 4.487 4.320 -0.001 0.000 0.292 138 K C -2.096 174.535 176.600 0.052 0.000 1.049 138 K CA -0.866 55.440 56.287 0.031 0.000 0.846 138 K CB 0.376 32.960 32.500 0.140 0.000 1.514 138 K HN 0.014 nan 8.250 nan 0.000 0.373 139 W N 1.699 123.107 121.300 0.179 0.000 2.261 139 W HA 0.257 4.917 4.660 -0.001 0.000 0.323 139 W C 0.455 177.083 176.519 0.181 0.000 1.243 139 W CA -0.272 57.175 57.345 0.171 0.000 1.210 139 W CB 0.907 30.459 29.460 0.153 0.000 1.149 139 W HN 0.310 nan 8.180 nan 0.000 0.562 140 E N 2.694 123.154 120.200 0.434 0.000 2.349 140 E HA 0.214 4.564 4.350 -0.001 0.000 0.262 140 E C -1.971 174.751 176.600 0.204 0.000 1.088 140 E CA -1.668 54.895 56.400 0.270 0.000 0.899 140 E CB -0.077 29.739 29.700 0.193 0.000 1.044 140 E HN 0.007 nan 8.360 nan 0.000 0.420 141 P HA -0.006 nan 4.420 nan 0.000 0.270 141 P C -0.550 176.767 177.300 0.028 0.000 1.227 141 P CA 0.231 63.336 63.100 0.008 0.000 0.788 141 P CB 0.609 32.173 31.700 -0.226 0.000 0.926 142 S N -0.978 114.750 115.700 0.046 0.000 2.671 142 S HA 0.716 5.186 4.470 -0.001 0.000 0.277 142 S C -1.179 173.462 174.600 0.068 0.000 1.165 142 S CA -0.635 57.575 58.200 0.015 0.000 0.822 142 S CB 1.289 64.446 63.200 -0.072 0.000 1.150 142 S HN 0.235 nan 8.310 nan 0.000 0.479 143 T N 1.321 115.911 114.554 0.059 0.000 2.906 143 T HA 0.460 4.809 4.350 -0.001 0.000 0.302 143 T C -1.030 173.740 174.700 0.118 0.000 1.002 143 T CA -0.440 61.729 62.100 0.115 0.000 0.988 143 T CB 1.196 70.127 68.868 0.106 0.000 0.972 143 T HN 0.704 nan 8.240 nan 0.000 0.447 144 E N 2.625 122.916 120.200 0.152 0.000 2.249 144 E HA 0.365 4.715 4.350 -0.001 0.000 0.280 144 E C -0.816 175.793 176.600 0.016 0.000 1.016 144 E CA -0.830 55.621 56.400 0.086 0.000 0.830 144 E CB 0.583 30.369 29.700 0.143 0.000 1.081 144 E HN 0.144 nan 8.360 nan 0.000 0.395 145 K N 3.625 124.010 120.400 -0.025 0.000 2.263 145 K HA 0.348 4.668 4.320 -0.001 0.000 0.272 145 K C -1.133 175.280 176.600 -0.311 0.000 1.033 145 K CA -0.391 55.763 56.287 -0.223 0.000 0.884 145 K CB 0.957 33.438 32.500 -0.032 0.000 1.107 145 K HN 0.334 nan 8.250 nan 0.000 0.460 146 L N 4.675 125.500 121.223 -0.663 0.000 2.329 146 L HA 0.606 4.945 4.340 -0.001 0.000 0.279 146 L C -0.884 175.659 176.870 -0.546 0.000 1.014 146 L CA -0.832 53.672 54.840 -0.559 0.000 0.814 146 L CB 0.746 42.379 42.059 -0.711 0.000 1.257 146 L HN 0.576 nan 8.230 nan 0.000 0.424 147 Y N 0.085 120.150 120.300 -0.391 0.000 2.558 147 Y HA 0.719 5.268 4.550 -0.001 0.000 0.333 147 Y C -1.057 174.776 175.900 -0.113 0.000 1.125 147 Y CA -1.638 56.344 58.100 -0.197 0.000 1.039 147 Y CB 0.580 39.039 38.460 -0.002 0.000 1.331 147 Y HN 0.185 nan 8.280 nan 0.000 0.456 148 V N 3.288 123.190 119.914 -0.020 0.000 2.614 148 V HA 0.566 4.685 4.120 -0.001 0.000 0.291 148 V C -0.236 175.858 176.094 0.001 0.000 1.049 148 V CA -0.040 62.206 62.300 -0.090 0.000 1.038 148 V CB 1.061 32.863 31.823 -0.035 0.000 0.980 148 V HN 0.756 nan 8.190 nan 0.000 0.481 149 R N 3.282 123.741 120.500 -0.068 0.000 2.512 149 R HA 0.355 4.694 4.340 -0.001 0.000 0.291 149 R C -0.653 175.636 176.300 -0.019 0.000 1.097 149 R CA -0.340 55.760 56.100 0.001 0.000 0.940 149 R CB 0.536 30.837 30.300 0.003 0.000 1.198 149 R HN 0.725 nan 8.270 nan 0.000 0.429 150 D N 3.891 124.294 120.400 0.005 0.000 2.708 150 D HA -0.193 4.447 4.640 -0.001 0.000 0.236 150 D C 0.691 176.988 176.300 -0.004 0.000 1.146 150 D CA 2.231 56.231 54.000 0.001 0.000 0.662 150 D CB -0.990 39.810 40.800 0.000 0.000 1.059 150 D HN 1.087 nan 8.370 nan 0.000 0.428 151 G N -2.413 106.383 108.800 -0.006 0.000 2.225 151 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.254 151 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.254 151 G C 0.456 175.358 174.900 0.005 0.000 0.988 151 G CA 1.005 46.108 45.100 0.003 0.000 0.625 151 G HN 1.246 nan 8.290 nan 0.000 0.527 152 V N -2.130 117.761 119.914 -0.038 0.000 3.113 152 V HA 0.926 5.045 4.120 -0.001 0.000 0.316 152 V C 0.120 176.069 176.094 -0.242 0.000 1.125 152 V CA -1.379 60.877 62.300 -0.072 0.000 1.026 152 V CB 2.029 33.840 31.823 -0.019 0.000 1.080 152 V HN 0.802 nan 8.190 nan 0.000 0.444 153 L N 2.299 123.272 121.223 -0.416 0.000 2.289 153 L HA 0.643 4.983 4.340 -0.001 0.000 0.285 153 L C -0.113 176.597 176.870 -0.267 0.000 1.049 153 L CA -0.018 54.518 54.840 -0.506 0.000 0.804 153 L CB 0.901 42.359 42.059 -1.001 0.000 1.195 153 L HN 0.738 nan 8.230 nan 0.000 0.428 154 K N 3.578 123.696 120.400 -0.469 0.000 2.156 154 K HA 0.815 5.134 4.320 -0.001 0.000 0.254 154 K C -0.436 175.912 176.600 -0.421 0.000 0.950 154 K CA -0.655 55.308 56.287 -0.540 0.000 0.849 154 K CB 1.963 33.870 32.500 -0.989 0.000 1.100 154 K HN 0.800 nan 8.250 nan 0.000 0.434 155 G N 1.732 110.426 108.800 -0.177 0.000 2.719 155 G HA2 0.463 4.422 3.960 -0.001 0.000 0.298 155 G HA3 0.463 4.422 3.960 -0.001 0.000 0.298 155 G C -1.429 173.473 174.900 0.003 0.000 1.433 155 G CA -0.464 44.632 45.100 -0.006 0.000 1.034 155 G HN 0.354 nan 8.290 nan 0.000 0.517 156 D N 0.221 120.660 120.400 0.064 0.000 2.619 156 D HA 0.630 5.270 4.640 -0.001 0.000 0.241 156 D C -0.880 175.438 176.300 0.029 0.000 1.087 156 D CA -0.387 53.653 54.000 0.068 0.000 0.851 156 D CB 2.789 43.664 40.800 0.125 0.000 1.474 156 D HN 0.398 nan 8.370 nan 0.000 0.478 157 V N 1.756 121.662 119.914 -0.013 0.000 2.932 157 V HA 0.379 4.499 4.120 -0.001 0.000 0.307 157 V C -1.590 174.394 176.094 -0.182 0.000 1.147 157 V CA -0.729 61.508 62.300 -0.105 0.000 0.951 157 V CB 2.302 34.004 31.823 -0.202 0.000 1.031 157 V HN 0.410 nan 8.190 nan 0.000 0.426 158 N N 6.736 125.345 118.700 -0.151 0.000 2.420 158 N HA 0.471 5.211 4.740 -0.001 0.000 0.249 158 N C -0.628 174.748 175.510 -0.224 0.000 1.033 158 N CA -0.288 52.674 53.050 -0.148 0.000 0.944 158 N CB 1.275 39.720 38.487 -0.071 0.000 1.113 158 N HN 0.580 nan 8.380 nan 0.000 0.502 159 M N 1.118 120.530 119.600 -0.312 0.000 2.654 159 M HA 0.665 5.144 4.480 -0.001 0.000 0.310 159 M C -0.176 176.159 176.300 0.057 0.000 1.211 159 M CA -1.003 54.123 55.300 -0.289 0.000 0.947 159 M CB 1.614 33.705 32.600 -0.848 0.000 1.647 159 M HN 0.432 nan 8.290 nan 0.000 0.481 160 A N 2.291 125.290 122.820 0.300 0.000 2.488 160 A HA 0.750 5.069 4.320 -0.001 0.000 0.295 160 A C -1.584 176.276 177.584 0.460 0.000 1.045 160 A CA -0.640 51.603 52.037 0.344 0.000 0.703 160 A CB 1.288 20.408 19.000 0.201 0.000 1.271 160 A HN 0.782 nan 8.150 nan 0.000 0.400 161 L N 2.518 123.901 121.223 0.266 0.000 2.282 161 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 161 L C 0.825 177.738 176.870 0.071 0.000 1.033 161 L CA -0.520 54.324 54.840 0.006 0.000 0.807 161 L CB 1.964 43.876 42.059 -0.244 0.000 1.209 161 L HN 0.852 nan 8.230 nan 0.000 0.423 162 S N 4.094 119.785 115.700 -0.016 0.000 2.548 162 S HA 0.542 5.011 4.470 -0.001 0.000 0.277 162 S C -0.350 174.132 174.600 -0.196 0.000 1.315 162 S CA -0.786 57.236 58.200 -0.297 0.000 1.050 162 S CB 0.702 63.804 63.200 -0.163 0.000 0.918 162 S HN 0.417 nan 8.310 nan 0.000 0.497 163 L N 1.594 122.680 121.223 -0.229 0.000 2.322 163 L HA 0.478 4.817 4.340 -0.001 0.000 0.279 163 L C 0.468 177.275 176.870 -0.106 0.000 1.036 163 L CA -0.854 53.906 54.840 -0.133 0.000 0.807 163 L CB 1.126 43.121 42.059 -0.106 0.000 1.226 163 L HN 0.672 nan 8.230 nan 0.000 0.433 164 E N 1.110 121.263 120.200 -0.079 0.000 2.351 164 E HA 0.309 4.658 4.350 -0.001 0.000 0.266 164 E C 0.757 177.327 176.600 -0.049 0.000 1.031 164 E CA 1.312 57.680 56.400 -0.053 0.000 0.911 164 E CB 0.490 30.165 29.700 -0.042 0.000 0.986 164 E HN 0.769 nan 8.360 nan 0.000 0.446 165 G N 2.509 111.286 108.800 -0.039 0.000 2.184 165 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.206 165 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.206 165 G C 0.471 175.354 174.900 -0.029 0.000 0.995 165 G CA -0.330 44.753 45.100 -0.030 0.000 0.651 165 G HN 1.274 nan 8.290 nan 0.000 0.511 166 G N -1.327 107.445 108.800 -0.047 0.000 2.629 166 G HA2 0.561 4.521 3.960 -0.001 0.000 0.686 166 G HA3 0.561 4.521 3.960 -0.001 0.000 0.686 166 G C 1.073 175.939 174.900 -0.056 0.000 1.232 166 G CA 1.011 46.084 45.100 -0.044 0.000 0.803 166 G HN 2.622 nan 8.290 nan 0.000 0.638 167 G N 0.110 108.883 108.800 -0.046 0.000 2.728 167 G HA2 0.409 4.369 3.960 -0.001 0.000 0.294 167 G HA3 0.409 4.369 3.960 -0.001 0.000 0.294 167 G C -0.533 174.269 174.900 -0.163 0.000 1.342 167 G CA 0.690 45.804 45.100 0.023 0.000 0.866 167 G HN 2.148 nan 8.290 nan 0.000 0.534 168 H N -1.805 117.319 119.070 0.089 0.000 2.894 168 H HA 0.674 5.229 4.556 -0.001 0.000 0.368 168 H C -1.124 174.329 175.328 0.209 0.000 1.181 168 H CA -0.438 55.686 56.048 0.128 0.000 1.146 168 H CB 1.849 31.678 29.762 0.111 0.000 1.839 168 H HN 0.767 nan 8.280 nan 0.000 0.557 169 Y N 1.736 122.145 120.300 0.183 0.000 2.338 169 Y HA 0.416 4.965 4.550 -0.001 0.000 0.328 169 Y C -0.849 175.191 175.900 0.234 0.000 0.965 169 Y CA -1.041 57.164 58.100 0.175 0.000 1.208 169 Y CB 0.627 39.166 38.460 0.131 0.000 1.132 169 Y HN 0.475 nan 8.280 nan 0.000 0.469 170 R N 4.042 124.591 120.500 0.082 0.000 2.459 170 R HA 0.527 4.866 4.340 -0.001 0.000 0.281 170 R C -1.051 175.150 176.300 -0.166 0.000 1.050 170 R CA -0.295 55.803 56.100 -0.005 0.000 1.055 170 R CB 1.243 31.561 30.300 0.030 0.000 1.045 170 R HN 0.786 nan 8.270 nan 0.000 0.495 171 C N 2.103 121.329 119.300 -0.123 0.000 2.782 171 C HA 0.358 4.817 4.460 -0.001 0.000 0.328 171 C C -1.537 173.373 174.990 -0.133 0.000 1.145 171 C CA -0.698 58.168 59.018 -0.253 0.000 1.358 171 C CB 1.495 28.979 27.740 -0.427 0.000 1.841 171 C HN 0.703 nan 8.230 nan 0.000 0.477 172 D N 4.245 124.604 120.400 -0.069 0.000 2.303 172 D HA 0.484 5.123 4.640 -0.001 0.000 0.236 172 D C -0.684 175.722 176.300 0.177 0.000 1.068 172 D CA 0.053 54.057 54.000 0.007 0.000 0.830 172 D CB 0.922 41.714 40.800 -0.014 0.000 1.109 172 D HN 0.331 nan 8.370 nan 0.000 0.496 173 F N 1.627 121.468 119.950 -0.183 0.000 2.404 173 F HA 0.390 4.917 4.527 -0.001 0.000 0.339 173 F C 0.848 176.558 175.800 -0.149 0.000 1.105 173 F CA -0.707 57.177 58.000 -0.194 0.000 1.087 173 F CB 1.186 40.036 39.000 -0.250 0.000 1.143 173 F HN -0.099 nan 8.300 nan 0.000 0.491 174 K N 2.505 122.898 120.400 -0.013 0.000 2.613 174 K HA 0.463 4.783 4.320 -0.001 0.000 0.248 174 K C -1.101 175.407 176.600 -0.154 0.000 0.959 174 K CA -0.521 55.731 56.287 -0.058 0.000 0.855 174 K CB 2.081 34.556 32.500 -0.041 0.000 1.143 174 K HN 0.536 nan 8.250 nan 0.000 0.437 175 T N 1.217 115.634 114.554 -0.229 0.000 2.856 175 T HA 0.383 4.733 4.350 -0.001 0.000 0.283 175 T C -0.359 174.051 174.700 -0.483 0.000 1.008 175 T CA -0.548 61.298 62.100 -0.422 0.000 0.997 175 T CB 1.750 70.176 68.868 -0.737 0.000 0.992 175 T HN 0.280 nan 8.240 nan 0.000 0.454 176 T N 3.003 117.315 114.554 -0.404 0.000 2.786 176 T HA 0.502 4.852 4.350 -0.001 0.000 0.283 176 T C -1.176 173.388 174.700 -0.225 0.000 0.992 176 T CA -0.503 61.431 62.100 -0.276 0.000 0.954 176 T CB 0.287 69.085 68.868 -0.117 0.000 0.934 176 T HN 0.411 nan 8.240 nan 0.000 0.440 177 Y N 1.989 122.343 120.300 0.090 0.000 2.341 177 Y HA 0.518 5.067 4.550 -0.001 0.000 0.337 177 Y C 0.643 176.685 175.900 0.236 0.000 1.014 177 Y CA -1.004 57.269 58.100 0.287 0.000 1.111 177 Y CB 1.301 39.931 38.460 0.284 0.000 1.194 177 Y HN 0.341 nan 8.280 nan 0.000 0.462 178 K N 2.606 123.298 120.400 0.487 0.000 2.559 178 K HA 0.675 4.995 4.320 -0.001 0.000 0.249 178 K C -0.651 176.135 176.600 0.312 0.000 0.958 178 K CA -0.695 55.791 56.287 0.332 0.000 0.901 178 K CB 1.685 34.294 32.500 0.181 0.000 1.124 178 K HN 0.771 nan 8.250 nan 0.000 0.437 179 A N 2.503 125.446 122.820 0.205 0.000 2.445 179 A HA 0.071 4.391 4.320 -0.001 0.000 0.242 179 A C 0.457 178.029 177.584 -0.020 0.000 1.075 179 A CA 0.051 52.059 52.037 -0.049 0.000 0.777 179 A CB 0.234 18.972 19.000 -0.437 0.000 1.013 179 A HN 0.783 nan 8.150 nan 0.000 0.493 180 K N 0.493 120.863 120.400 -0.051 0.000 2.476 180 K HA 0.042 4.361 4.320 -0.001 0.000 0.196 180 K C 0.249 176.814 176.600 -0.058 0.000 1.025 180 K CA 0.647 56.909 56.287 -0.042 0.000 1.138 180 K CB -0.183 32.292 32.500 -0.042 0.000 0.860 180 K HN 0.782 nan 8.250 nan 0.000 0.515 181 K N -2.216 118.131 120.400 -0.089 0.000 2.507 181 K HA 0.327 4.647 4.320 -0.001 0.000 0.284 181 K C -0.899 175.643 176.600 -0.096 0.000 1.038 181 K CA -0.987 55.252 56.287 -0.080 0.000 0.903 181 K CB 1.198 33.648 32.500 -0.084 0.000 1.531 181 K HN -0.300 nan 8.250 nan 0.000 0.430 182 V N 2.168 122.036 119.914 -0.077 0.000 2.455 182 V HA 0.293 4.412 4.120 -0.001 0.000 0.273 182 V C 0.057 176.084 176.094 -0.110 0.000 1.045 182 V CA -0.382 61.874 62.300 -0.074 0.000 0.976 182 V CB 0.660 32.457 31.823 -0.044 0.000 0.993 182 V HN 0.570 nan 8.190 nan 0.000 0.475 183 V N 3.137 122.963 119.914 -0.146 0.000 3.113 183 V HA 0.672 4.792 4.120 -0.001 0.000 0.316 183 V C -0.564 175.467 176.094 -0.105 0.000 1.125 183 V CA -1.075 61.111 62.300 -0.189 0.000 1.026 183 V CB 2.180 33.756 31.823 -0.412 0.000 1.080 183 V HN 0.632 nan 8.190 nan 0.000 0.444 184 Q N 1.803 121.547 119.800 -0.092 0.000 2.288 184 Q HA 0.543 4.883 4.340 -0.001 0.000 0.254 184 Q C -0.628 175.369 176.000 -0.005 0.000 0.932 184 Q CA -0.091 55.688 55.803 -0.041 0.000 0.902 184 Q CB 1.479 30.192 28.738 -0.043 0.000 1.203 184 Q HN 0.727 nan 8.270 nan 0.000 0.415 185 L N 4.890 126.126 121.223 0.022 0.000 2.350 185 L HA 0.423 4.762 4.340 -0.001 0.000 0.275 185 L C -1.671 175.202 176.870 0.006 0.000 1.099 185 L CA -1.638 53.226 54.840 0.040 0.000 0.808 185 L CB 0.569 42.644 42.059 0.025 0.000 1.149 185 L HN 0.414 nan 8.230 nan 0.000 0.442 186 P HA 0.285 nan 4.420 nan 0.000 0.281 186 P C -1.241 176.078 177.300 0.031 0.000 1.281 186 P CA -0.636 62.451 63.100 -0.020 0.000 0.811 186 P CB 1.317 32.974 31.700 -0.071 0.000 1.154 187 D N -0.917 119.512 120.400 0.047 0.000 2.388 187 D HA 0.136 4.776 4.640 -0.001 0.000 0.254 187 D C -0.268 176.146 176.300 0.190 0.000 1.111 187 D CA -0.169 53.893 54.000 0.103 0.000 0.993 187 D CB 0.387 41.237 40.800 0.084 0.000 1.118 187 D HN 0.322 nan 8.370 nan 0.000 0.502 188 Y N 2.080 122.405 120.300 0.042 0.000 2.805 188 Y HA -0.050 4.500 4.550 -0.001 0.000 0.331 188 Y C 0.644 176.481 175.900 -0.105 0.000 1.241 188 Y CA 0.903 58.979 58.100 -0.040 0.000 1.546 188 Y CB -0.027 38.370 38.460 -0.104 0.000 1.248 188 Y HN 0.331 nan 8.280 nan 0.000 0.559 189 H N 3.643 122.293 119.070 -0.699 0.000 2.933 189 H HA 0.487 5.043 4.556 -0.001 0.000 0.310 189 H C -1.964 172.717 175.328 -1.079 0.000 1.351 189 H CA -1.312 54.310 56.048 -0.709 0.000 1.137 189 H CB 0.744 30.346 29.762 -0.267 0.000 1.853 189 H HN 0.475 nan 8.280 nan 0.000 0.539 190 F N -0.617 119.084 119.950 -0.414 0.000 2.593 190 F HA 0.618 5.145 4.527 -0.001 0.000 0.320 190 F C -0.396 175.080 175.800 -0.540 0.000 1.060 190 F CA -1.094 56.565 58.000 -0.568 0.000 0.940 190 F CB 2.322 40.889 39.000 -0.723 0.000 1.268 190 F HN 0.295 nan 8.300 nan 0.000 0.475 191 V N 1.425 121.246 119.914 -0.155 0.000 2.524 191 V HA 0.294 4.414 4.120 -0.001 0.000 0.297 191 V C -1.169 174.839 176.094 -0.144 0.000 1.035 191 V CA -0.855 61.329 62.300 -0.194 0.000 0.867 191 V CB 1.662 33.317 31.823 -0.279 0.000 1.004 191 V HN 0.612 nan 8.190 nan 0.000 0.426 192 D N 3.377 123.749 120.400 -0.047 0.000 2.304 192 D HA 0.420 5.060 4.640 -0.001 0.000 0.250 192 D C -0.268 175.882 176.300 -0.249 0.000 1.107 192 D CA 0.111 54.086 54.000 -0.043 0.000 0.885 192 D CB 0.771 41.551 40.800 -0.033 0.000 1.192 192 D HN 0.505 nan 8.370 nan 0.000 0.436 193 H N 0.983 120.056 119.070 0.004 0.000 2.690 193 H HA 0.341 4.897 4.556 -0.001 0.000 0.368 193 H C -0.787 174.620 175.328 0.131 0.000 1.150 193 H CA -0.464 55.602 56.048 0.031 0.000 1.174 193 H CB 2.051 31.811 29.762 -0.003 0.000 1.684 193 H HN 0.381 nan 8.280 nan 0.000 0.538 194 H N 1.908 121.095 119.070 0.195 0.000 3.240 194 H HA 0.311 4.867 4.556 -0.001 0.000 0.326 194 H C -1.500 173.959 175.328 0.218 0.000 1.015 194 H CA -0.448 55.714 56.048 0.190 0.000 1.504 194 H CB 0.331 30.207 29.762 0.191 0.000 1.754 194 H HN 0.590 nan 8.280 nan 0.000 0.505 195 I N 3.834 124.575 120.570 0.285 0.000 2.441 195 I HA 0.428 4.598 4.170 -0.001 0.000 0.295 195 I C -0.975 175.231 176.117 0.148 0.000 0.994 195 I CA -0.357 61.056 61.300 0.188 0.000 1.144 195 I CB 0.972 39.110 38.000 0.231 0.000 1.314 195 I HN 0.626 nan 8.210 nan 0.000 0.445 196 E N 7.232 127.488 120.200 0.094 0.000 2.308 196 E HA 0.403 4.752 4.350 -0.001 0.000 0.275 196 E C -1.193 175.489 176.600 0.136 0.000 0.890 196 E CA -0.672 55.776 56.400 0.082 0.000 0.754 196 E CB 2.807 32.458 29.700 -0.082 0.000 1.207 196 E HN 0.518 nan 8.360 nan 0.000 0.426 197 I N 4.024 124.691 120.570 0.161 0.000 2.308 197 I HA 0.044 4.214 4.170 -0.001 0.000 0.293 197 I C 1.234 177.408 176.117 0.096 0.000 1.078 197 I CA -0.187 61.212 61.300 0.166 0.000 1.292 197 I CB 0.438 38.557 38.000 0.198 0.000 1.423 197 I HN 0.357 nan 8.210 nan 0.000 0.493 198 K N 3.786 124.204 120.400 0.030 0.000 2.167 198 K HA 0.044 4.363 4.320 -0.001 0.000 0.203 198 K C 0.624 177.193 176.600 -0.052 0.000 1.052 198 K CA 0.593 56.832 56.287 -0.080 0.000 0.956 198 K CB 0.042 32.375 32.500 -0.279 0.000 0.735 198 K HN 0.721 nan 8.250 nan 0.000 0.451 199 S N -0.154 115.535 115.700 -0.018 0.000 2.565 199 S HA 0.572 5.041 4.470 -0.001 0.000 0.269 199 S C -1.096 173.451 174.600 -0.089 0.000 1.153 199 S CA -0.976 57.157 58.200 -0.113 0.000 0.835 199 S CB 1.750 64.876 63.200 -0.122 0.000 1.122 199 S HN 0.501 nan 8.310 nan 0.000 0.462 200 H N -1.604 117.316 119.070 -0.249 0.000 2.969 200 H HA 0.642 5.198 4.556 -0.001 0.000 0.304 200 H C -1.856 173.240 175.328 -0.386 0.000 1.400 200 H CA -0.753 55.069 56.048 -0.378 0.000 1.182 200 H CB -0.181 29.187 29.762 -0.657 0.000 1.865 200 H HN 0.655 nan 8.280 nan 0.000 0.512 201 D N -0.108 120.149 120.400 -0.238 0.000 2.437 201 D HA 0.220 4.860 4.640 -0.001 0.000 0.259 201 D C 1.069 177.274 176.300 -0.157 0.000 1.118 201 D CA -0.977 52.900 54.000 -0.205 0.000 1.017 201 D CB 1.070 41.794 40.800 -0.127 0.000 1.120 201 D HN 0.546 nan 8.370 nan 0.000 0.541 202 K N -0.442 119.893 120.400 -0.109 0.000 2.032 202 K HA -0.210 4.109 4.320 -0.001 0.000 0.218 202 K C 0.631 177.242 176.600 0.018 0.000 1.054 202 K CA 2.238 58.498 56.287 -0.045 0.000 0.941 202 K CB -0.408 32.075 32.500 -0.029 0.000 0.720 202 K HN 0.714 nan 8.250 nan 0.000 0.449 203 D N -1.891 118.526 120.400 0.028 0.000 2.395 203 D HA -0.045 4.595 4.640 -0.001 0.000 0.226 203 D C -0.456 175.955 176.300 0.185 0.000 1.146 203 D CA -0.379 53.683 54.000 0.104 0.000 0.830 203 D CB -0.569 40.252 40.800 0.034 0.000 0.958 203 D HN 0.214 nan 8.370 nan 0.000 0.501 204 Y N -0.327 119.917 120.300 -0.093 0.000 3.491 204 Y HA -0.309 4.241 4.550 -0.001 0.000 0.215 204 Y C 1.648 177.463 175.900 -0.142 0.000 1.219 204 Y CA 0.488 58.465 58.100 -0.205 0.000 1.485 204 Y CB -2.701 35.531 38.460 -0.379 0.000 1.450 204 Y HN 0.060 nan 8.280 nan 0.000 0.603 205 S N -0.842 114.871 115.700 0.022 0.000 2.402 205 S HA -0.061 4.409 4.470 -0.001 0.000 0.229 205 S C 0.606 175.211 174.600 0.009 0.000 1.021 205 S CA 1.247 59.465 58.200 0.030 0.000 0.974 205 S CB -0.051 63.154 63.200 0.010 0.000 0.800 205 S HN 0.579 nan 8.310 nan 0.000 0.484 206 N N -0.300 118.373 118.700 -0.045 0.000 2.258 206 N HA 0.611 5.351 4.740 -0.001 0.000 0.299 206 N C -1.600 173.841 175.510 -0.114 0.000 1.047 206 N CA -0.382 52.631 53.050 -0.061 0.000 0.814 206 N CB 2.381 40.834 38.487 -0.057 0.000 1.413 206 N HN -0.158 nan 8.380 nan 0.000 0.478 207 V N 1.567 121.414 119.914 -0.112 0.000 2.808 207 V HA 0.427 4.546 4.120 -0.001 0.000 0.308 207 V C -0.972 175.097 176.094 -0.041 0.000 1.099 207 V CA -0.831 61.394 62.300 -0.125 0.000 0.920 207 V CB 2.085 33.718 31.823 -0.316 0.000 1.014 207 V HN 0.684 nan 8.190 nan 0.000 0.425 208 N N 3.375 122.080 118.700 0.008 0.000 2.437 208 N HA 0.599 5.339 4.740 -0.001 0.000 0.259 208 N C -1.245 174.363 175.510 0.164 0.000 0.983 208 N CA -0.272 52.821 53.050 0.072 0.000 0.937 208 N CB 1.335 39.870 38.487 0.081 0.000 1.122 208 N HN 0.614 nan 8.380 nan 0.000 0.499 209 L N 4.023 125.355 121.223 0.182 0.000 2.329 209 L HA 0.528 4.868 4.340 -0.001 0.000 0.279 209 L C -0.952 176.080 176.870 0.269 0.000 1.014 209 L CA -0.456 54.531 54.840 0.245 0.000 0.814 209 L CB 1.153 43.341 42.059 0.215 0.000 1.257 209 L HN 0.673 nan 8.230 nan 0.000 0.424 210 H N 3.329 122.437 119.070 0.064 0.000 2.747 210 H HA 0.550 5.106 4.556 -0.001 0.000 0.371 210 H C -1.287 174.079 175.328 0.063 0.000 1.161 210 H CA -0.890 55.181 56.048 0.040 0.000 1.167 210 H CB 2.677 32.446 29.762 0.011 0.000 1.732 210 H HN 0.544 nan 8.280 nan 0.000 0.544 211 E N 1.198 121.503 120.200 0.176 0.000 2.343 211 E HA 0.159 4.508 4.350 -0.001 0.000 0.278 211 E C -1.881 174.865 176.600 0.243 0.000 0.910 211 E CA -0.667 55.846 56.400 0.188 0.000 0.757 211 E CB 2.828 32.632 29.700 0.173 0.000 1.218 211 E HN 0.598 nan 8.360 nan 0.000 0.435 212 H N 1.292 120.449 119.070 0.145 0.000 2.667 212 H HA 0.765 5.321 4.556 -0.001 0.000 0.353 212 H C -1.900 173.508 175.328 0.133 0.000 1.072 212 H CA -0.117 56.015 56.048 0.140 0.000 1.214 212 H CB 1.649 31.497 29.762 0.142 0.000 1.600 212 H HN 0.557 nan 8.280 nan 0.000 0.527 213 A N 4.067 126.762 122.820 -0.208 0.000 2.515 213 A HA 0.692 5.011 4.320 -0.001 0.000 0.298 213 A C -1.343 176.045 177.584 -0.328 0.000 1.059 213 A CA -0.744 51.107 52.037 -0.310 0.000 0.698 213 A CB 1.609 20.480 19.000 -0.215 0.000 1.289 213 A HN 0.751 nan 8.150 nan 0.000 0.404 214 E N 0.177 120.188 120.200 -0.315 0.000 2.321 214 E HA 0.555 4.905 4.350 -0.001 0.000 0.278 214 E C -0.724 175.788 176.600 -0.147 0.000 0.902 214 E CA -0.740 55.541 56.400 -0.197 0.000 0.758 214 E CB 2.340 31.944 29.700 -0.160 0.000 1.213 214 E HN 0.980 nan 8.360 nan 0.000 0.426 215 A N 3.071 125.740 122.820 -0.252 0.000 2.306 215 A HA 0.620 4.939 4.320 -0.001 0.000 0.314 215 A C -0.793 176.778 177.584 -0.021 0.000 1.164 215 A CA -0.533 51.321 52.037 -0.306 0.000 0.822 215 A CB 0.459 18.850 19.000 -1.014 0.000 1.130 215 A HN 0.676 nan 8.150 nan 0.000 0.496 216 H N -0.102 118.956 119.070 -0.021 0.000 2.806 216 H HA 0.497 5.053 4.556 -0.001 0.000 0.367 216 H C 0.071 175.532 175.328 0.221 0.000 1.136 216 H CA -0.258 55.827 56.048 0.062 0.000 1.178 216 H CB 1.184 30.967 29.762 0.036 0.000 1.718 216 H HN 0.549 nan 8.280 nan 0.000 0.540 217 S N 0.744 116.578 115.700 0.223 0.000 2.503 217 S HA 0.010 4.480 4.470 -0.001 0.000 0.217 217 S C 0.585 175.378 174.600 0.321 0.000 0.999 217 S CA 0.460 58.797 58.200 0.228 0.000 0.914 217 S CB 0.355 63.636 63.200 0.135 0.000 0.782 217 S HN 0.787 nan 8.310 nan 0.000 0.520 218 E N 0.000 120.373 120.200 0.288 0.000 2.725 218 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 218 E CA 0.000 56.533 56.400 0.221 0.000 0.976 218 E CB 0.000 29.815 29.700 0.192 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440