REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gx2_1_B 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 AEAHS 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 0.000 176.118 176.094 0.040 0.000 1.182 3 V CA 0.000 62.337 62.300 0.062 0.000 1.235 3 V CB 0.000 31.855 31.823 0.052 0.000 1.184 4 I N 2.765 123.387 120.570 0.087 0.000 2.312 4 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 4 I C 0.163 176.396 176.117 0.194 0.000 1.031 4 I CA -0.426 60.906 61.300 0.053 0.000 1.293 4 I CB 1.118 39.113 38.000 -0.007 0.000 1.403 4 I HN 0.614 nan 8.210 nan 0.000 0.484 5 K N 8.687 129.155 120.400 0.114 0.000 2.098 5 K HA 0.433 4.753 4.320 -0.000 0.000 0.258 5 K C -1.417 175.345 176.600 0.270 0.000 0.973 5 K CA -1.669 54.727 56.287 0.182 0.000 0.898 5 K CB 0.652 33.197 32.500 0.075 0.000 1.057 5 K HN 0.231 nan 8.250 nan 0.000 0.447 6 P HA -0.136 nan 4.420 nan 0.000 0.219 6 P C -0.743 176.694 177.300 0.229 0.000 1.146 6 P CA 1.339 64.644 63.100 0.342 0.000 0.808 6 P CB 0.397 32.227 31.700 0.218 0.000 0.779 7 D N 0.173 120.670 120.400 0.160 0.000 2.549 7 D HA 0.435 5.075 4.640 -0.000 0.000 0.251 7 D C 0.086 176.453 176.300 0.112 0.000 1.153 7 D CA -0.103 53.978 54.000 0.134 0.000 0.861 7 D CB 1.898 42.753 40.800 0.092 0.000 1.207 7 D HN 0.009 nan 8.370 nan 0.000 0.543 8 M N 1.038 120.736 119.600 0.163 0.000 2.631 8 M HA 0.357 4.837 4.480 -0.000 0.000 0.288 8 M C -0.337 176.065 176.300 0.169 0.000 1.260 8 M CA -0.786 54.588 55.300 0.124 0.000 0.842 8 M CB 3.231 35.881 32.600 0.083 0.000 1.743 8 M HN -0.091 nan 8.290 nan 0.000 0.461 9 K N 0.970 121.421 120.400 0.085 0.000 2.210 9 K HA 0.832 5.152 4.320 -0.000 0.000 0.236 9 K C -1.137 175.542 176.600 0.133 0.000 1.016 9 K CA -0.670 55.662 56.287 0.074 0.000 0.913 9 K CB 1.671 34.174 32.500 0.005 0.000 1.141 9 K HN 0.497 nan 8.250 nan 0.000 0.462 10 I N 0.895 121.490 120.570 0.041 0.000 2.656 10 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 10 I C -1.000 175.037 176.117 -0.133 0.000 1.144 10 I CA -0.753 60.515 61.300 -0.053 0.000 1.038 10 I CB 2.311 40.254 38.000 -0.095 0.000 1.244 10 I HN 0.442 nan 8.210 nan 0.000 0.420 11 K N 6.735 127.010 120.400 -0.207 0.000 2.482 11 K HA 0.787 5.107 4.320 -0.000 0.000 0.251 11 K C -1.953 174.552 176.600 -0.158 0.000 0.936 11 K CA -0.550 55.661 56.287 -0.127 0.000 0.791 11 K CB 2.205 34.672 32.500 -0.056 0.000 1.213 11 K HN 0.538 nan 8.250 nan 0.000 0.428 12 L N 0.113 121.305 121.223 -0.051 0.000 2.479 12 L HA 0.717 5.057 4.340 -0.000 0.000 0.255 12 L C -1.466 175.485 176.870 0.135 0.000 1.026 12 L CA -0.863 54.025 54.840 0.080 0.000 0.842 12 L CB 2.064 44.253 42.059 0.216 0.000 1.444 12 L HN 0.658 nan 8.230 nan 0.000 0.409 13 R N 1.934 122.544 120.500 0.184 0.000 2.522 13 R HA 0.712 5.052 4.340 -0.000 0.000 0.283 13 R C -1.849 174.562 176.300 0.186 0.000 1.074 13 R CA -0.615 55.584 56.100 0.166 0.000 0.925 13 R CB 1.760 32.120 30.300 0.101 0.000 1.205 13 R HN 1.000 nan 8.270 nan 0.000 0.436 14 M N 3.648 123.386 119.600 0.230 0.000 2.294 14 M HA 0.423 4.903 4.480 -0.000 0.000 0.335 14 M C -1.347 174.983 176.300 0.051 0.000 1.079 14 M CA -0.310 55.090 55.300 0.168 0.000 0.982 14 M CB 1.835 34.601 32.600 0.276 0.000 1.651 14 M HN 0.654 nan 8.290 nan 0.000 0.437 15 E N 2.911 123.080 120.200 -0.053 0.000 2.210 15 E HA 0.750 5.100 4.350 -0.000 0.000 0.266 15 E C -0.645 175.783 176.600 -0.287 0.000 0.883 15 E CA -0.657 55.645 56.400 -0.164 0.000 0.761 15 E CB 2.414 32.060 29.700 -0.091 0.000 1.156 15 E HN 0.951 nan 8.360 nan 0.000 0.412 16 G N 0.951 109.378 108.800 -0.622 0.000 2.634 16 G HA2 0.756 4.716 3.960 -0.000 0.000 0.309 16 G HA3 0.756 4.716 3.960 -0.000 0.000 0.309 16 G C -1.757 172.790 174.900 -0.588 0.000 1.299 16 G CA -0.169 44.592 45.100 -0.565 0.000 0.798 16 G HN 0.586 nan 8.290 nan 0.000 0.490 17 A N -1.385 121.395 122.820 -0.066 0.000 2.589 17 A HA 0.741 5.061 4.320 -0.000 0.000 0.296 17 A C -1.704 176.087 177.584 0.346 0.000 1.062 17 A CA -0.433 51.735 52.037 0.218 0.000 0.686 17 A CB 1.811 20.859 19.000 0.080 0.000 1.282 17 A HN 1.585 nan 8.150 nan 0.000 0.404 18 V N 2.503 122.604 119.914 0.312 0.000 2.483 18 V HA 0.414 4.534 4.120 -0.000 0.000 0.297 18 V C -0.091 176.117 176.094 0.190 0.000 1.027 18 V CA -0.561 61.809 62.300 0.117 0.000 0.855 18 V CB 1.380 32.956 31.823 -0.412 0.000 0.995 18 V HN 1.015 nan 8.190 nan 0.000 0.424 19 N N 3.832 122.637 118.700 0.174 0.000 2.721 19 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 19 N C 1.137 176.668 175.510 0.036 0.000 1.072 19 N CA 1.825 54.965 53.050 0.150 0.000 0.710 19 N CB -1.144 37.480 38.487 0.229 0.000 0.993 19 N HN 1.572 nan 8.380 nan 0.000 0.547 20 G N -2.010 106.783 108.800 -0.012 0.000 2.179 20 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 20 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 20 G C -0.249 174.502 174.900 -0.249 0.000 0.977 20 G CA 0.548 45.558 45.100 -0.149 0.000 0.641 20 G HN 0.733 nan 8.290 nan 0.000 0.533 21 H N 1.721 120.876 119.070 0.142 0.000 2.581 21 H HA 0.481 5.037 4.556 -0.000 0.000 0.308 21 H C -2.019 173.466 175.328 0.261 0.000 1.040 21 H CA -1.334 54.821 56.048 0.177 0.000 1.231 21 H CB 1.851 31.726 29.762 0.187 0.000 1.396 21 H HN 0.204 nan 8.280 nan 0.000 0.467 22 P HA 0.121 nan 4.420 nan 0.000 0.274 22 P C -0.869 176.634 177.300 0.337 0.000 1.237 22 P CA -0.193 63.024 63.100 0.196 0.000 0.793 22 P CB 1.095 32.841 31.700 0.077 0.000 0.977 23 F N -1.997 118.045 119.950 0.154 0.000 2.741 23 F HA 0.790 5.317 4.527 -0.000 0.000 0.311 23 F C -2.082 173.797 175.800 0.132 0.000 1.149 23 F CA -1.420 56.670 58.000 0.150 0.000 0.930 23 F CB 0.807 39.927 39.000 0.199 0.000 1.312 23 F HN 0.506 nan 8.300 nan 0.000 0.450 24 A N 1.952 124.924 122.820 0.254 0.000 2.455 24 A HA 0.876 5.195 4.320 -0.000 0.000 0.300 24 A C -1.669 176.086 177.584 0.285 0.000 1.040 24 A CA -0.726 51.404 52.037 0.155 0.000 0.697 24 A CB 1.385 20.436 19.000 0.086 0.000 1.265 24 A HN 0.829 nan 8.150 nan 0.000 0.407 25 I N 1.328 122.076 120.570 0.297 0.000 2.619 25 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 25 I C -0.410 175.843 176.117 0.228 0.000 1.100 25 I CA -0.278 61.203 61.300 0.302 0.000 1.043 25 I CB 2.459 40.739 38.000 0.467 0.000 1.239 25 I HN 0.742 nan 8.210 nan 0.000 0.420 26 E N 3.042 123.322 120.200 0.133 0.000 2.263 26 E HA 0.812 5.162 4.350 -0.000 0.000 0.264 26 E C -0.507 176.104 176.600 0.018 0.000 0.923 26 E CA -0.905 55.548 56.400 0.088 0.000 0.802 26 E CB 2.915 32.654 29.700 0.065 0.000 1.228 26 E HN 0.775 nan 8.360 nan 0.000 0.417 27 G N -0.211 108.590 108.800 0.002 0.000 2.677 27 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 27 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 27 G C -1.314 173.559 174.900 -0.045 0.000 1.435 27 G CA -0.567 44.502 45.100 -0.051 0.000 0.826 27 G HN 0.431 nan 8.290 nan 0.000 0.491 28 V N -1.970 117.909 119.914 -0.057 0.000 2.971 28 V HA 1.068 5.188 4.120 -0.000 0.000 0.309 28 V C 0.168 176.222 176.094 -0.067 0.000 1.130 28 V CA 0.104 62.369 62.300 -0.058 0.000 0.964 28 V CB 1.408 33.206 31.823 -0.040 0.000 1.029 28 V HN 2.043 nan 8.190 nan 0.000 0.427 29 G N 2.172 110.929 108.800 -0.071 0.000 2.619 29 G HA2 0.835 4.795 3.960 -0.000 0.000 0.305 29 G HA3 0.835 4.795 3.960 -0.000 0.000 0.305 29 G C -1.471 173.388 174.900 -0.068 0.000 1.330 29 G CA -0.259 44.789 45.100 -0.086 0.000 0.789 29 G HN 1.929 nan 8.290 nan 0.000 0.487 30 L N -3.043 118.117 121.223 -0.105 0.000 2.540 30 L HA 1.013 5.353 4.340 -0.000 0.000 0.256 30 L C -0.221 176.555 176.870 -0.156 0.000 1.001 30 L CA -0.702 54.104 54.840 -0.057 0.000 0.843 30 L CB 1.818 43.862 42.059 -0.026 0.000 1.436 30 L HN 1.509 nan 8.230 nan 0.000 0.410 31 G N 0.595 109.372 108.800 -0.038 0.000 2.608 31 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 31 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 31 G C -1.987 173.082 174.900 0.281 0.000 1.425 31 G CA -0.808 44.242 45.100 -0.084 0.000 0.787 31 G HN 0.454 nan 8.290 nan 0.000 0.484 32 K N 1.366 121.940 120.400 0.289 0.000 2.473 32 K HA 0.285 4.605 4.320 -0.000 0.000 0.246 32 K C -2.168 174.643 176.600 0.351 0.000 1.011 32 K CA -1.586 54.878 56.287 0.295 0.000 0.984 32 K CB 2.670 35.291 32.500 0.202 0.000 1.250 32 K HN 0.059 nan 8.250 nan 0.000 0.454 33 P HA -0.139 nan 4.420 nan 0.000 0.216 33 P C 0.785 177.988 177.300 -0.161 0.000 1.153 33 P CA 1.369 64.388 63.100 -0.135 0.000 0.858 33 P CB 0.062 31.438 31.700 -0.539 0.000 0.789 34 F N -0.767 119.268 119.950 0.142 0.000 2.558 34 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 34 F C 2.067 177.953 175.800 0.144 0.000 1.119 34 F CA 0.714 58.791 58.000 0.129 0.000 1.451 34 F CB -0.391 38.667 39.000 0.097 0.000 1.091 34 F HN -0.104 nan 8.300 nan 0.000 0.563 35 E N -0.231 120.145 120.200 0.294 0.000 2.452 35 E HA 0.142 4.492 4.350 -0.000 0.000 0.197 35 E C 1.835 178.588 176.600 0.254 0.000 1.022 35 E CA 0.712 57.255 56.400 0.237 0.000 0.890 35 E CB -0.027 29.782 29.700 0.182 0.000 0.918 35 E HN 0.299 nan 8.360 nan 0.000 0.496 36 G N 2.179 111.136 108.800 0.262 0.000 2.198 36 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.260 36 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.260 36 G C 0.012 175.108 174.900 0.327 0.000 1.025 36 G CA 0.671 45.942 45.100 0.285 0.000 0.769 36 G HN 0.197 nan 8.290 nan 0.000 0.507 37 K N -0.092 120.454 120.400 0.243 0.000 2.259 37 K HA 0.675 4.995 4.320 -0.000 0.000 0.252 37 K C 0.169 176.754 176.600 -0.026 0.000 0.936 37 K CA -0.688 55.672 56.287 0.121 0.000 0.810 37 K CB 1.707 34.229 32.500 0.036 0.000 1.143 37 K HN 0.582 nan 8.250 nan 0.000 0.427 38 Q N -0.501 119.212 119.800 -0.144 0.000 2.522 38 Q HA 0.610 4.949 4.340 -0.000 0.000 0.285 38 Q C -1.528 174.262 176.000 -0.350 0.000 0.982 38 Q CA -1.070 54.503 55.803 -0.382 0.000 0.805 38 Q CB 2.059 30.354 28.738 -0.738 0.000 1.457 38 Q HN 0.621 nan 8.270 nan 0.000 0.394 39 S N 0.962 116.413 115.700 -0.414 0.000 2.550 39 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 39 S C -0.689 173.733 174.600 -0.296 0.000 1.145 39 S CA -0.779 57.099 58.200 -0.537 0.000 0.852 39 S CB 1.704 64.308 63.200 -0.994 0.000 1.119 39 S HN 0.980 nan 8.310 nan 0.000 0.465 40 M N 0.364 119.845 119.600 -0.198 0.000 2.603 40 M HA 0.645 5.125 4.480 -0.000 0.000 0.275 40 M C -2.416 173.841 176.300 -0.071 0.000 1.226 40 M CA -0.641 54.592 55.300 -0.111 0.000 0.870 40 M CB 2.092 34.648 32.600 -0.073 0.000 1.716 40 M HN 0.452 nan 8.290 nan 0.000 0.482 41 D N 3.006 123.364 120.400 -0.070 0.000 2.344 41 D HA 0.655 5.295 4.640 -0.000 0.000 0.239 41 D C -1.212 175.036 176.300 -0.087 0.000 1.064 41 D CA -0.169 53.795 54.000 -0.060 0.000 0.829 41 D CB 2.375 43.149 40.800 -0.044 0.000 1.129 41 D HN 0.544 nan 8.370 nan 0.000 0.506 42 L N 1.950 123.108 121.223 -0.108 0.000 2.317 42 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 42 L C 0.310 177.150 176.870 -0.050 0.000 1.024 42 L CA -0.678 54.077 54.840 -0.143 0.000 0.810 42 L CB 1.597 43.488 42.059 -0.280 0.000 1.240 42 L HN -0.035 nan 8.230 nan 0.000 0.427 43 K N 2.219 122.614 120.400 -0.009 0.000 2.426 43 K HA 0.470 4.790 4.320 -0.000 0.000 0.254 43 K C -1.220 175.436 176.600 0.093 0.000 0.936 43 K CA -0.790 55.517 56.287 0.034 0.000 0.801 43 K CB 2.744 35.256 32.500 0.020 0.000 1.139 43 K HN 0.222 nan 8.250 nan 0.000 0.424 44 V N 4.817 124.803 119.914 0.120 0.000 2.470 44 V HA 0.015 4.135 4.120 -0.000 0.000 0.276 44 V C 0.943 177.110 176.094 0.122 0.000 1.040 44 V CA 0.183 62.580 62.300 0.162 0.000 1.008 44 V CB 0.704 32.618 31.823 0.153 0.000 0.990 44 V HN 0.692 nan 8.190 nan 0.000 0.477 45 K N 3.146 123.628 120.400 0.138 0.000 2.276 45 K HA 0.277 4.597 4.320 -0.000 0.000 0.198 45 K C 0.354 177.017 176.600 0.105 0.000 1.052 45 K CA 0.524 56.873 56.287 0.103 0.000 0.984 45 K CB 0.664 33.220 32.500 0.093 0.000 0.836 45 K HN 0.720 nan 8.250 nan 0.000 0.490 46 E N -1.129 119.155 120.200 0.141 0.000 2.331 46 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 46 E C -0.229 176.487 176.600 0.194 0.000 0.895 46 E CA -0.245 56.237 56.400 0.137 0.000 0.753 46 E CB 2.125 31.896 29.700 0.118 0.000 1.216 46 E HN 0.164 nan 8.360 nan 0.000 0.434 47 G N 1.545 110.442 108.800 0.162 0.000 2.176 47 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 47 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 47 G C 0.503 175.472 174.900 0.116 0.000 0.979 47 G CA -0.188 45.023 45.100 0.186 0.000 0.641 47 G HN 0.762 nan 8.290 nan 0.000 0.530 48 G N 0.633 109.483 108.800 0.084 0.000 2.503 48 G HA2 0.620 4.580 3.960 -0.000 0.000 0.257 48 G HA3 0.620 4.580 3.960 -0.000 0.000 0.257 48 G C -1.056 173.852 174.900 0.012 0.000 1.214 48 G CA -0.176 44.942 45.100 0.030 0.000 0.839 48 G HN 0.387 nan 8.290 nan 0.000 0.559 49 P HA 0.205 nan 4.420 nan 0.000 0.276 49 P C -0.015 177.216 177.300 -0.116 0.000 1.235 49 P CA -0.375 62.698 63.100 -0.044 0.000 0.772 49 P CB 1.154 32.834 31.700 -0.034 0.000 0.871 50 L N 5.767 126.858 121.223 -0.220 0.000 2.559 50 L HA 0.029 4.369 4.340 -0.000 0.000 0.274 50 L C -0.805 175.771 176.870 -0.490 0.000 1.205 50 L CA -1.046 53.487 54.840 -0.512 0.000 0.907 50 L CB 0.029 41.516 42.059 -0.955 0.000 1.153 50 L HN 0.333 nan 8.230 nan 0.000 0.490 51 P HA 0.000 nan 4.420 nan 0.000 0.253 51 P C -0.460 176.761 177.300 -0.131 0.000 1.260 51 P CA 0.396 63.391 63.100 -0.175 0.000 0.800 51 P CB -0.053 31.614 31.700 -0.055 0.000 1.162 52 F N -1.862 117.955 119.950 -0.223 0.000 2.640 52 F HA 0.812 5.339 4.527 -0.000 0.000 0.324 52 F C -0.379 175.223 175.800 -0.330 0.000 1.077 52 F CA -2.352 55.477 58.000 -0.285 0.000 0.965 52 F CB 0.329 39.127 39.000 -0.335 0.000 1.351 52 F HN -0.233 nan 8.300 nan 0.000 0.487 53 A N 1.175 123.927 122.820 -0.113 0.000 2.515 53 A HA 0.094 4.414 4.320 -0.000 0.000 0.263 53 A C 0.415 177.912 177.584 -0.146 0.000 1.096 53 A CA -0.168 51.737 52.037 -0.221 0.000 0.769 53 A CB -0.956 17.921 19.000 -0.204 0.000 1.040 53 A HN 0.966 nan 8.150 nan 0.000 0.505 54 Y N 1.954 121.966 120.300 -0.482 0.000 2.256 54 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 54 Y C 1.655 177.533 175.900 -0.038 0.000 1.155 54 Y CA 2.480 60.386 58.100 -0.323 0.000 1.203 54 Y CB 0.159 38.314 38.460 -0.508 0.000 0.980 54 Y HN 0.794 nan 8.280 nan 0.000 0.530 55 D N 0.393 120.848 120.400 0.091 0.000 2.228 55 D HA -0.226 4.414 4.640 -0.000 0.000 0.203 55 D C 2.084 178.644 176.300 0.433 0.000 0.988 55 D CA 1.799 55.922 54.000 0.206 0.000 0.864 55 D CB -0.519 40.201 40.800 -0.135 0.000 0.928 55 D HN 0.691 nan 8.370 nan 0.000 0.469 56 I N -2.258 118.471 120.570 0.265 0.000 2.916 56 I HA -0.112 4.058 4.170 -0.000 0.000 0.267 56 I C 1.696 178.007 176.117 0.323 0.000 1.263 56 I CA 0.848 62.419 61.300 0.452 0.000 1.471 56 I CB -0.216 37.917 38.000 0.222 0.000 1.089 56 I HN -0.092 nan 8.210 nan 0.000 0.468 57 L N 0.971 122.206 121.223 0.018 0.000 2.408 57 L HA 0.042 4.382 4.340 -0.000 0.000 0.215 57 L C 2.782 179.638 176.870 -0.023 0.000 1.081 57 L CA 0.932 55.594 54.840 -0.298 0.000 0.840 57 L CB -0.727 40.987 42.059 -0.575 0.000 1.002 57 L HN 0.343 nan 8.230 nan 0.000 0.468 58 T N -2.513 112.239 114.554 0.330 0.000 2.699 58 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 58 T C 1.879 176.783 174.700 0.341 0.000 1.036 58 T CA 2.090 64.483 62.100 0.488 0.000 1.147 58 T CB -1.064 68.144 68.868 0.567 0.000 0.862 58 T HN 0.443 nan 8.240 nan 0.000 0.446 59 T N -0.525 114.157 114.554 0.214 0.000 3.072 59 T HA 0.102 4.452 4.350 -0.000 0.000 0.266 59 T C 1.839 176.603 174.700 0.107 0.000 1.127 59 T CA 0.634 62.785 62.100 0.086 0.000 1.107 59 T CB -0.631 68.237 68.868 0.001 0.000 0.910 59 T HN 0.314 nan 8.240 nan 0.000 0.513 60 V N -0.274 119.720 119.914 0.133 0.000 2.725 60 V HA 0.242 4.362 4.120 -0.000 0.000 0.247 60 V C 1.283 177.501 176.094 0.206 0.000 1.058 60 V CA 0.385 62.819 62.300 0.224 0.000 1.080 60 V CB -0.641 31.262 31.823 0.134 0.000 0.713 60 V HN 0.437 nan 8.190 nan 0.000 0.465 66 R N 1.816 122.211 120.500 -0.174 0.000 2.357 66 R HA 0.158 4.498 4.340 -0.000 0.000 0.202 66 R C 1.356 177.376 176.300 -0.467 0.000 1.047 66 R CA 0.542 56.281 56.100 -0.601 0.000 1.034 66 R CB -0.448 28.837 30.300 -1.691 0.000 0.875 66 R HN 0.442 nan 8.270 nan 0.000 0.473 67 V N -0.260 119.516 119.914 -0.231 0.000 2.667 67 V HA -0.032 4.088 4.120 -0.000 0.000 0.252 67 V C 0.217 176.104 176.094 -0.345 0.000 1.065 67 V CA 1.101 63.258 62.300 -0.240 0.000 1.083 67 V CB -0.228 31.367 31.823 -0.381 0.000 0.692 67 V HN 0.198 nan 8.190 nan 0.000 0.468 68 F N 1.363 121.272 119.950 -0.068 0.000 2.606 68 F HA 0.615 5.142 4.527 -0.000 0.000 0.347 68 F C 0.343 176.155 175.800 0.020 0.000 1.207 68 F CA 0.334 58.326 58.000 -0.013 0.000 1.306 68 F CB -0.017 38.997 39.000 0.023 0.000 1.657 68 F HN 0.149 nan 8.300 nan 0.000 0.606 69 A N 1.718 124.630 122.820 0.154 0.000 2.459 69 A HA 0.409 4.729 4.320 -0.000 0.000 0.296 69 A C -0.799 176.896 177.584 0.186 0.000 1.039 69 A CA -0.998 51.114 52.037 0.125 0.000 0.698 69 A CB 1.090 20.127 19.000 0.062 0.000 1.261 69 A HN 0.316 nan 8.150 nan 0.000 0.405 70 K N 2.557 123.033 120.400 0.127 0.000 2.315 70 K HA 0.306 4.626 4.320 -0.000 0.000 0.291 70 K C -1.524 175.138 176.600 0.103 0.000 1.074 70 K CA 0.215 56.601 56.287 0.165 0.000 0.936 70 K CB 0.007 32.603 32.500 0.160 0.000 1.049 70 K HN 0.616 nan 8.250 nan 0.000 0.471 71 Y N 4.899 125.254 120.300 0.091 0.000 2.328 71 Y HA 0.269 4.819 4.550 -0.000 0.000 0.337 71 Y C -1.771 174.174 175.900 0.076 0.000 1.008 71 Y CA -2.023 56.115 58.100 0.063 0.000 1.129 71 Y CB 1.182 39.666 38.460 0.040 0.000 1.185 71 Y HN 0.638 nan 8.280 nan 0.000 0.476 72 P HA 0.102 nan 4.420 nan 0.000 0.272 72 P C 0.225 177.605 177.300 0.133 0.000 1.240 72 P CA -0.225 62.951 63.100 0.126 0.000 0.791 72 P CB 0.812 32.564 31.700 0.087 0.000 0.978 73 E N 0.624 120.881 120.200 0.096 0.000 2.268 73 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 73 E C 0.979 177.616 176.600 0.061 0.000 0.995 73 E CA 0.681 57.127 56.400 0.076 0.000 0.836 73 E CB -0.216 29.517 29.700 0.055 0.000 0.763 73 E HN 0.461 nan 8.360 nan 0.000 0.491 74 N N 0.823 119.560 118.700 0.061 0.000 2.314 74 N HA 0.002 4.742 4.740 -0.000 0.000 0.200 74 N C 0.038 175.575 175.510 0.044 0.000 1.135 74 N CA 0.243 53.322 53.050 0.049 0.000 0.835 74 N CB 0.228 38.745 38.487 0.051 0.000 0.989 74 N HN 0.086 nan 8.380 nan 0.000 0.478 75 I N 0.660 121.262 120.570 0.054 0.000 2.499 75 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 75 I C -0.380 175.746 176.117 0.014 0.000 1.048 75 I CA -1.260 60.054 61.300 0.022 0.000 1.062 75 I CB 2.686 40.695 38.000 0.014 0.000 1.238 75 I HN -0.305 nan 8.210 nan 0.000 0.426 76 V N 4.520 124.398 119.914 -0.060 0.000 2.599 76 V HA -0.042 4.078 4.120 -0.000 0.000 0.300 76 V C 0.261 176.204 176.094 -0.252 0.000 1.034 76 V CA 0.388 62.625 62.300 -0.106 0.000 1.115 76 V CB 0.668 32.444 31.823 -0.078 0.000 0.934 76 V HN 0.656 nan 8.190 nan 0.000 0.485 77 D N 3.695 123.889 120.400 -0.343 0.000 2.479 77 D HA 0.100 4.740 4.640 -0.000 0.000 0.218 77 D C 0.546 176.572 176.300 -0.458 0.000 1.131 77 D CA -0.374 53.221 54.000 -0.676 0.000 0.916 77 D CB 0.543 41.005 40.800 -0.563 0.000 1.022 77 D HN 0.573 nan 8.370 nan 0.000 0.515 78 Y N 3.851 123.742 120.300 -0.682 0.000 2.165 78 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 78 Y C 1.200 176.605 175.900 -0.823 0.000 1.155 78 Y CA 1.815 59.458 58.100 -0.762 0.000 1.164 78 Y CB -0.126 37.720 38.460 -1.024 0.000 0.978 78 Y HN 0.332 nan 8.280 nan 0.000 0.513 79 F N 0.135 119.873 119.950 -0.355 0.000 2.084 79 F HA -0.105 4.422 4.527 -0.000 0.000 0.296 79 F C 2.298 178.008 175.800 -0.150 0.000 1.111 79 F CA 1.593 59.346 58.000 -0.411 0.000 1.224 79 F CB -0.771 37.996 39.000 -0.389 0.000 0.991 79 F HN -0.182 nan 8.300 nan 0.000 0.471 80 K N 0.088 120.495 120.400 0.011 0.000 2.211 80 K HA -0.161 4.158 4.320 -0.000 0.000 0.203 80 K C 1.990 178.635 176.600 0.075 0.000 1.050 80 K CA 1.100 57.433 56.287 0.077 0.000 0.945 80 K CB -0.303 32.176 32.500 -0.034 0.000 0.732 80 K HN 0.414 nan 8.250 nan 0.000 0.451 81 Q N 0.207 119.953 119.800 -0.091 0.000 2.230 81 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 81 Q C 2.137 178.042 176.000 -0.158 0.000 0.963 81 Q CA 1.517 57.245 55.803 -0.124 0.000 0.866 81 Q CB 0.060 28.668 28.738 -0.217 0.000 0.931 81 Q HN 0.333 nan 8.270 nan 0.000 0.452 82 S N -0.336 115.200 115.700 -0.272 0.000 2.447 82 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 82 S C 0.512 174.902 174.600 -0.350 0.000 1.006 82 S CA 0.222 58.192 58.200 -0.384 0.000 0.957 82 S CB -0.217 62.658 63.200 -0.542 0.000 0.773 82 S HN 0.094 nan 8.310 nan 0.000 0.507 83 F N 2.570 122.532 119.950 0.021 0.000 2.370 83 F HA 0.403 4.930 4.527 -0.000 0.000 0.319 83 F C -0.820 174.995 175.800 0.024 0.000 1.129 83 F CA -2.204 55.835 58.000 0.065 0.000 1.109 83 F CB 0.437 39.511 39.000 0.123 0.000 1.262 83 F HN -0.105 nan 8.300 nan 0.000 0.534 84 P HA -0.111 nan 4.420 nan 0.000 0.226 84 P C 0.643 178.064 177.300 0.203 0.000 1.153 84 P CA 1.220 64.486 63.100 0.276 0.000 0.777 84 P CB 0.237 32.024 31.700 0.145 0.000 0.794 85 E N 0.400 120.625 120.200 0.041 0.000 2.058 85 E HA 0.081 4.431 4.350 -0.000 0.000 0.194 85 E C 1.464 177.998 176.600 -0.110 0.000 0.997 85 E CA 1.571 57.954 56.400 -0.027 0.000 0.801 85 E CB -0.844 28.817 29.700 -0.065 0.000 0.746 85 E HN 0.395 nan 8.360 nan 0.000 0.450 86 G N -1.055 107.489 108.800 -0.426 0.000 2.548 86 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.208 86 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.208 86 G C -0.958 173.748 174.900 -0.323 0.000 1.308 86 G CA -0.439 44.206 45.100 -0.759 0.000 0.924 86 G HN 0.400 nan 8.290 nan 0.000 0.540 87 Y N -2.005 118.114 120.300 -0.303 0.000 2.725 87 Y HA 0.858 5.408 4.550 -0.000 0.000 0.333 87 Y C -0.097 175.833 175.900 0.049 0.000 1.242 87 Y CA -0.405 57.643 58.100 -0.088 0.000 1.059 87 Y CB 0.931 39.379 38.460 -0.019 0.000 1.306 87 Y HN 1.938 nan 8.280 nan 0.000 0.454 88 S N 0.914 116.682 115.700 0.113 0.000 2.595 88 S HA 0.839 5.309 4.470 -0.000 0.000 0.281 88 S C -1.568 173.193 174.600 0.269 0.000 1.117 88 S CA -0.621 57.553 58.200 -0.043 0.000 0.873 88 S CB 2.169 65.331 63.200 -0.062 0.000 1.108 88 S HN 1.476 nan 8.310 nan 0.000 0.477 89 W N 0.132 121.455 121.300 0.039 0.000 3.107 89 W HA 0.771 5.431 4.660 -0.000 0.000 0.331 89 W C -1.663 174.802 176.519 -0.089 0.000 1.204 89 W CA -0.787 56.574 57.345 0.027 0.000 1.184 89 W CB 0.881 30.403 29.460 0.103 0.000 1.421 89 W HN 0.738 nan 8.180 nan 0.000 0.544 90 E N 2.046 122.430 120.200 0.307 0.000 2.266 90 E HA 0.601 4.951 4.350 -0.000 0.000 0.268 90 E C -1.141 175.560 176.600 0.169 0.000 0.879 90 E CA -1.050 55.445 56.400 0.158 0.000 0.762 90 E CB 3.457 33.165 29.700 0.013 0.000 1.199 90 E HN 0.392 nan 8.360 nan 0.000 0.422 91 R N 1.304 121.883 120.500 0.132 0.000 2.626 91 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 91 R C -1.671 174.553 176.300 -0.126 0.000 1.031 91 R CA -0.471 55.602 56.100 -0.045 0.000 0.898 91 R CB 2.131 32.360 30.300 -0.117 0.000 1.222 91 R HN 0.497 nan 8.270 nan 0.000 0.455 92 S N 3.779 119.374 115.700 -0.175 0.000 2.473 92 S HA 0.571 5.041 4.470 -0.000 0.000 0.307 92 S C -0.822 173.638 174.600 -0.234 0.000 1.094 92 S CA -0.680 57.414 58.200 -0.176 0.000 1.070 92 S CB 0.895 64.024 63.200 -0.118 0.000 1.019 92 S HN 0.558 nan 8.310 nan 0.000 0.480 93 M N 4.717 124.165 119.600 -0.253 0.000 2.046 93 M HA 0.323 4.803 4.480 -0.000 0.000 0.309 93 M C -0.380 175.819 176.300 -0.169 0.000 0.935 93 M CA -0.168 54.955 55.300 -0.296 0.000 0.915 93 M CB 1.131 33.462 32.600 -0.448 0.000 1.474 93 M HN 0.616 nan 8.290 nan 0.000 0.415 94 N N 2.496 121.106 118.700 -0.150 0.000 2.500 94 N HA 0.291 5.031 4.740 -0.000 0.000 0.236 94 N C -1.500 173.925 175.510 -0.140 0.000 1.022 94 N CA -0.383 52.611 53.050 -0.093 0.000 0.935 94 N CB 0.738 39.190 38.487 -0.057 0.000 1.147 94 N HN 0.434 nan 8.380 nan 0.000 0.512 95 Y N 1.188 121.487 120.300 -0.003 0.000 2.304 95 Y HA 0.027 4.577 4.550 -0.000 0.000 0.327 95 Y C 1.830 177.703 175.900 -0.046 0.000 1.209 95 Y CA -0.284 57.784 58.100 -0.054 0.000 1.299 95 Y CB 0.886 39.364 38.460 0.030 0.000 1.249 95 Y HN 0.587 nan 8.280 nan 0.000 0.519 96 E N -0.117 120.122 120.200 0.064 0.000 2.267 96 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 96 E C 0.333 177.031 176.600 0.164 0.000 0.998 96 E CA 1.588 58.048 56.400 0.100 0.000 0.830 96 E CB -0.192 29.565 29.700 0.094 0.000 0.751 96 E HN 0.769 nan 8.360 nan 0.000 0.491 97 D N -0.498 120.063 120.400 0.269 0.000 2.325 97 D HA 0.123 4.763 4.640 -0.000 0.000 0.225 97 D C 1.275 177.641 176.300 0.110 0.000 1.096 97 D CA 0.402 54.529 54.000 0.212 0.000 0.844 97 D CB 0.507 41.473 40.800 0.277 0.000 0.925 97 D HN 0.354 nan 8.370 nan 0.000 0.513 98 G N -0.715 108.128 108.800 0.073 0.000 2.194 98 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.236 98 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.236 98 G C 0.673 175.494 174.900 -0.131 0.000 0.987 98 G CA -0.146 44.946 45.100 -0.014 0.000 0.635 98 G HN 0.772 nan 8.290 nan 0.000 0.520 99 G N 0.377 109.036 108.800 -0.236 0.000 2.365 99 G HA2 0.521 4.481 3.960 -0.000 0.000 0.249 99 G HA3 0.521 4.481 3.960 -0.000 0.000 0.249 99 G C -0.114 174.512 174.900 -0.457 0.000 1.288 99 G CA 0.065 44.635 45.100 -0.882 0.000 0.887 99 G HN 0.532 nan 8.290 nan 0.000 0.524 100 I N 0.987 121.298 120.570 -0.433 0.000 2.498 100 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 100 I C -0.527 175.543 176.117 -0.078 0.000 1.032 100 I CA -0.752 60.475 61.300 -0.123 0.000 1.073 100 I CB 1.495 39.424 38.000 -0.119 0.000 1.251 100 I HN 0.297 nan 8.210 nan 0.000 0.426 101 C N 4.725 124.024 119.300 -0.002 0.000 2.408 101 C HA 0.533 4.993 4.460 -0.000 0.000 0.321 101 C C 0.107 174.916 174.990 -0.302 0.000 1.245 101 C CA -0.701 58.209 59.018 -0.181 0.000 1.523 101 C CB 1.127 28.795 27.740 -0.119 0.000 2.178 101 C HN 0.650 nan 8.230 nan 0.000 0.488 102 N N 1.577 120.051 118.700 -0.378 0.000 2.362 102 N HA 0.817 5.557 4.740 -0.000 0.000 0.298 102 N C -0.581 174.715 175.510 -0.355 0.000 1.048 102 N CA -0.004 52.875 53.050 -0.286 0.000 0.858 102 N CB 1.937 40.305 38.487 -0.199 0.000 1.218 102 N HN 0.927 nan 8.380 nan 0.000 0.488 103 A N 0.430 123.128 122.820 -0.203 0.000 2.539 103 A HA 0.837 5.157 4.320 -0.000 0.000 0.296 103 A C -0.652 176.843 177.584 -0.147 0.000 1.073 103 A CA -0.627 51.328 52.037 -0.137 0.000 0.700 103 A CB 1.219 20.244 19.000 0.042 0.000 1.296 103 A HN 0.613 nan 8.150 nan 0.000 0.405 104 T N -1.144 113.204 114.554 -0.344 0.000 2.900 104 T HA 0.698 5.048 4.350 -0.000 0.000 0.303 104 T C -0.960 173.231 174.700 -0.850 0.000 1.142 104 T CA -0.711 61.057 62.100 -0.553 0.000 1.007 104 T CB 1.621 70.304 68.868 -0.308 0.000 1.156 104 T HN 0.800 nan 8.240 nan 0.000 0.490 105 N N 0.726 118.710 118.700 -1.194 0.000 2.454 105 N HA 0.356 5.096 4.740 -0.000 0.000 0.291 105 N C -2.188 172.902 175.510 -0.700 0.000 1.079 105 N CA -0.480 51.961 53.050 -1.016 0.000 0.893 105 N CB 1.814 39.415 38.487 -1.476 0.000 1.512 105 N HN 0.789 nan 8.380 nan 0.000 0.497 106 D N 4.088 124.265 120.400 -0.372 0.000 2.373 106 D HA 0.352 4.992 4.640 -0.000 0.000 0.227 106 D C -0.681 175.535 176.300 -0.140 0.000 1.091 106 D CA -0.273 53.588 54.000 -0.233 0.000 0.840 106 D CB 0.791 41.513 40.800 -0.130 0.000 1.060 106 D HN 0.376 nan 8.370 nan 0.000 0.502 107 I N 3.693 124.154 120.570 -0.181 0.000 2.336 107 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 107 I C 0.581 176.803 176.117 0.175 0.000 0.991 107 I CA -0.494 60.826 61.300 0.033 0.000 1.227 107 I CB 1.604 39.543 38.000 -0.102 0.000 1.366 107 I HN 0.386 nan 8.210 nan 0.000 0.466 108 T N 3.628 118.366 114.554 0.308 0.000 2.910 108 T HA 0.756 5.106 4.350 -0.000 0.000 0.287 108 T C -0.873 174.074 174.700 0.412 0.000 1.050 108 T CA -0.876 61.407 62.100 0.304 0.000 1.011 108 T CB 2.210 71.176 68.868 0.163 0.000 1.195 108 T HN 0.301 nan 8.240 nan 0.000 0.540 109 L N 1.127 122.539 121.223 0.314 0.000 2.385 109 L HA 0.723 5.063 4.340 -0.000 0.000 0.273 109 L C -1.696 175.207 176.870 0.055 0.000 0.990 109 L CA -0.310 54.621 54.840 0.151 0.000 0.821 109 L CB 1.908 44.061 42.059 0.157 0.000 1.279 109 L HN 0.851 nan 8.230 nan 0.000 0.412 110 D N 3.987 124.377 120.400 -0.016 0.000 2.420 110 D HA 0.582 5.222 4.640 -0.000 0.000 0.255 110 D C 0.632 176.899 176.300 -0.055 0.000 1.185 110 D CA 0.900 54.891 54.000 -0.015 0.000 0.904 110 D CB 1.120 41.920 40.800 0.000 0.000 1.102 110 D HN 0.898 nan 8.370 nan 0.000 0.534 111 G N 4.662 113.432 108.800 -0.051 0.000 2.595 111 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.297 111 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.297 111 G C 0.496 175.326 174.900 -0.116 0.000 1.181 111 G CA 0.612 45.675 45.100 -0.062 0.000 0.963 111 G HN 0.606 nan 8.290 nan 0.000 0.541 112 D N 0.079 120.402 120.400 -0.127 0.000 2.462 112 D HA 0.354 4.994 4.640 -0.000 0.000 0.221 112 D C 0.344 176.499 176.300 -0.242 0.000 1.173 112 D CA 0.524 54.415 54.000 -0.182 0.000 0.831 112 D CB -0.281 40.462 40.800 -0.095 0.000 1.001 112 D HN 0.699 nan 8.370 nan 0.000 0.499 113 C N 1.364 120.527 119.300 -0.228 0.000 2.319 113 C HA 0.538 4.998 4.460 -0.000 0.000 0.323 113 C C -0.672 174.200 174.990 -0.196 0.000 1.277 113 C CA -0.707 58.205 59.018 -0.177 0.000 1.517 113 C CB -0.815 26.880 27.740 -0.074 0.000 2.206 113 C HN 0.229 nan 8.230 nan 0.000 0.486 114 Y N 5.895 126.191 120.300 -0.006 0.000 2.359 114 Y HA 0.504 5.054 4.550 -0.000 0.000 0.330 114 Y C 0.809 176.690 175.900 -0.031 0.000 1.143 114 Y CA -0.364 57.765 58.100 0.048 0.000 1.318 114 Y CB 0.502 39.067 38.460 0.175 0.000 1.234 114 Y HN 0.399 nan 8.280 nan 0.000 0.522 115 I N 4.543 125.256 120.570 0.239 0.000 2.362 115 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 115 I C -0.933 175.378 176.117 0.324 0.000 0.994 115 I CA -1.433 59.951 61.300 0.141 0.000 1.158 115 I CB 0.616 38.684 38.000 0.114 0.000 1.315 115 I HN 0.442 nan 8.210 nan 0.000 0.451 116 Y N 3.544 123.918 120.300 0.123 0.000 2.360 116 Y HA 0.442 4.992 4.550 -0.000 0.000 0.337 116 Y C 0.560 176.482 175.900 0.036 0.000 1.039 116 Y CA -1.654 56.491 58.100 0.075 0.000 1.109 116 Y CB 1.248 39.778 38.460 0.117 0.000 1.201 116 Y HN 0.515 nan 8.280 nan 0.000 0.458 117 E N 4.104 124.383 120.200 0.131 0.000 2.149 117 E HA 0.517 4.867 4.350 -0.000 0.000 0.255 117 E C -1.433 175.141 176.600 -0.043 0.000 0.888 117 E CA -0.219 56.207 56.400 0.043 0.000 0.742 117 E CB 0.598 30.300 29.700 0.004 0.000 1.164 117 E HN 0.638 nan 8.360 nan 0.000 0.422 118 I N 3.226 123.789 120.570 -0.011 0.000 2.493 118 I HA 0.472 4.642 4.170 -0.000 0.000 0.298 118 I C -0.191 175.884 176.117 -0.071 0.000 0.998 118 I CA -0.971 60.276 61.300 -0.087 0.000 1.137 118 I CB 1.745 39.734 38.000 -0.018 0.000 1.310 118 I HN 0.326 nan 8.210 nan 0.000 0.445 119 R N 5.130 125.563 120.500 -0.112 0.000 2.621 119 R HA 0.588 4.928 4.340 -0.000 0.000 0.292 119 R C -2.031 174.261 176.300 -0.014 0.000 0.969 119 R CA -0.540 55.515 56.100 -0.076 0.000 0.887 119 R CB 1.244 31.480 30.300 -0.107 0.000 1.180 119 R HN 0.472 nan 8.270 nan 0.000 0.450 120 F N 3.359 123.219 119.950 -0.150 0.000 2.557 120 F HA 0.512 5.039 4.527 -0.000 0.000 0.316 120 F C -1.471 174.286 175.800 -0.072 0.000 1.141 120 F CA -0.581 57.364 58.000 -0.092 0.000 0.922 120 F CB 2.011 40.989 39.000 -0.037 0.000 1.194 120 F HN 0.530 nan 8.300 nan 0.000 0.443 121 D N 4.682 124.825 120.400 -0.429 0.000 2.602 121 D HA 0.354 4.994 4.640 -0.000 0.000 0.245 121 D C -0.605 175.517 176.300 -0.296 0.000 1.325 121 D CA -0.347 53.522 54.000 -0.218 0.000 0.952 121 D CB 2.056 42.770 40.800 -0.144 0.000 1.317 121 D HN 0.776 nan 8.370 nan 0.000 0.577 122 G N 0.528 109.283 108.800 -0.075 0.000 2.416 122 G HA2 0.652 4.612 3.960 -0.000 0.000 0.329 122 G HA3 0.652 4.612 3.960 -0.000 0.000 0.329 122 G C -0.112 174.854 174.900 0.110 0.000 1.173 122 G CA -0.574 44.571 45.100 0.075 0.000 0.929 122 G HN 0.316 nan 8.290 nan 0.000 0.475 123 V N -0.626 119.285 119.914 -0.005 0.000 3.130 123 V HA 0.682 4.802 4.120 -0.000 0.000 0.310 123 V C 0.231 176.212 176.094 -0.188 0.000 1.158 123 V CA -1.212 61.065 62.300 -0.038 0.000 1.029 123 V CB 1.828 33.616 31.823 -0.058 0.000 1.057 123 V HN 0.735 nan 8.190 nan 0.000 0.436 124 N N -0.618 118.025 118.700 -0.095 0.000 2.741 124 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 124 N C -0.766 174.641 175.510 -0.173 0.000 1.115 124 N CA 1.130 54.107 53.050 -0.121 0.000 0.724 124 N CB -1.475 36.930 38.487 -0.137 0.000 1.090 124 N HN 0.740 nan 8.380 nan 0.000 0.558 125 F N 1.229 121.190 119.950 0.017 0.000 2.445 125 F HA 0.293 4.820 4.527 -0.000 0.000 0.359 125 F C -1.390 174.417 175.800 0.012 0.000 1.101 125 F CA -1.848 56.158 58.000 0.009 0.000 1.177 125 F CB 0.503 39.488 39.000 -0.025 0.000 1.110 125 F HN -0.145 nan 8.300 nan 0.000 0.522 126 P HA 0.056 nan 4.420 nan 0.000 0.268 126 P C 0.150 177.504 177.300 0.089 0.000 1.205 126 P CA 0.108 63.267 63.100 0.098 0.000 0.771 126 P CB 0.960 32.703 31.700 0.071 0.000 0.858 127 A N 3.734 126.593 122.820 0.065 0.000 1.978 127 A HA -0.214 4.105 4.320 -0.000 0.000 0.220 127 A C 1.504 179.098 177.584 0.016 0.000 1.170 127 A CA 1.953 54.017 52.037 0.045 0.000 0.636 127 A CB -1.075 17.949 19.000 0.039 0.000 0.810 127 A HN 0.708 nan 8.150 nan 0.000 0.448 128 N N -0.112 118.594 118.700 0.011 0.000 2.270 128 N HA 0.204 4.944 4.740 -0.000 0.000 0.198 128 N C 0.683 176.173 175.510 -0.033 0.000 1.117 128 N CA 0.548 53.592 53.050 -0.011 0.000 0.845 128 N CB -0.666 37.818 38.487 -0.005 0.000 0.980 128 N HN 0.267 nan 8.380 nan 0.000 0.486 129 G N 1.031 109.812 108.800 -0.031 0.000 2.616 129 G HA2 0.271 4.231 3.960 -0.000 0.000 0.268 129 G HA3 0.271 4.231 3.960 -0.000 0.000 0.268 129 G C -1.347 173.447 174.900 -0.176 0.000 1.213 129 G CA -1.188 43.858 45.100 -0.090 0.000 0.926 129 G HN 0.010 nan 8.290 nan 0.000 0.523 130 P HA -0.086 nan 4.420 nan 0.000 0.220 130 P C 1.855 178.971 177.300 -0.308 0.000 1.148 130 P CA 0.606 63.490 63.100 -0.359 0.000 0.803 130 P CB 0.195 31.556 31.700 -0.566 0.000 0.782 131 V N 0.235 119.954 119.914 -0.324 0.000 2.255 131 V HA -0.186 3.934 4.120 -0.000 0.000 0.243 131 V C 2.658 178.622 176.094 -0.217 0.000 1.038 131 V CA 1.764 63.871 62.300 -0.322 0.000 1.008 131 V CB -1.100 30.365 31.823 -0.597 0.000 0.645 131 V HN 0.014 nan 8.190 nan 0.000 0.449 132 M N -0.467 119.047 119.600 -0.142 0.000 2.394 132 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 132 M C 1.852 178.109 176.300 -0.070 0.000 1.073 132 M CA 1.274 56.537 55.300 -0.062 0.000 1.111 132 M CB -1.059 31.543 32.600 0.004 0.000 1.401 132 M HN 0.434 nan 8.290 nan 0.000 0.448 133 Q N 0.260 120.003 119.800 -0.095 0.000 2.280 133 Q HA 0.102 4.441 4.340 -0.000 0.000 0.201 133 Q C -0.311 175.626 176.000 -0.105 0.000 0.890 133 Q CA -0.187 55.564 55.803 -0.087 0.000 0.947 133 Q CB 0.325 29.015 28.738 -0.080 0.000 1.081 133 Q HN 0.381 nan 8.270 nan 0.000 0.502 134 K N 0.824 121.141 120.400 -0.138 0.000 3.451 134 K HA -0.225 4.095 4.320 -0.000 0.000 0.273 134 K C -0.010 176.510 176.600 -0.133 0.000 0.944 134 K CA 0.409 56.600 56.287 -0.159 0.000 0.734 134 K CB -0.858 31.548 32.500 -0.157 0.000 1.437 134 K HN 0.264 nan 8.250 nan 0.000 0.454 135 R N 0.360 120.772 120.500 -0.146 0.000 2.507 135 R HA 0.014 4.354 4.340 -0.000 0.000 0.298 135 R C 0.554 176.775 176.300 -0.131 0.000 0.999 135 R CA 0.379 56.405 56.100 -0.124 0.000 1.082 135 R CB 0.583 30.807 30.300 -0.126 0.000 1.246 135 R HN 0.419 nan 8.270 nan 0.000 0.553 136 T N -3.265 111.200 114.554 -0.148 0.000 2.922 136 T HA 0.307 4.657 4.350 -0.000 0.000 0.285 136 T C 1.159 175.796 174.700 -0.105 0.000 1.005 136 T CA -0.769 61.244 62.100 -0.144 0.000 1.061 136 T CB 2.127 70.881 68.868 -0.190 0.000 1.007 136 T HN -0.216 nan 8.240 nan 0.000 0.502 137 V N 1.594 121.456 119.914 -0.086 0.000 2.721 137 V HA 0.353 4.473 4.120 -0.000 0.000 0.236 137 V C 0.616 176.708 176.094 -0.003 0.000 1.116 137 V CA 1.033 63.316 62.300 -0.029 0.000 1.148 137 V CB -0.549 31.262 31.823 -0.019 0.000 0.886 137 V HN 1.164 nan 8.190 nan 0.000 0.490 138 K N -1.742 118.648 120.400 -0.018 0.000 2.685 138 K HA 0.229 4.549 4.320 -0.000 0.000 0.290 138 K C -2.157 174.479 176.600 0.060 0.000 1.018 138 K CA -0.849 55.468 56.287 0.051 0.000 0.860 138 K CB 0.637 33.233 32.500 0.159 0.000 1.498 138 K HN 0.026 nan 8.250 nan 0.000 0.390 139 W N 1.750 123.163 121.300 0.189 0.000 2.261 139 W HA 0.263 4.923 4.660 -0.000 0.000 0.323 139 W C 0.409 177.028 176.519 0.166 0.000 1.243 139 W CA -0.247 57.202 57.345 0.173 0.000 1.210 139 W CB 0.932 30.486 29.460 0.157 0.000 1.149 139 W HN 0.319 nan 8.180 nan 0.000 0.562 140 E N 2.739 123.174 120.200 0.392 0.000 2.349 140 E HA 0.220 4.570 4.350 -0.000 0.000 0.262 140 E C -1.997 174.671 176.600 0.114 0.000 1.088 140 E CA -1.670 54.852 56.400 0.204 0.000 0.899 140 E CB -0.028 29.752 29.700 0.134 0.000 1.044 140 E HN 0.007 nan 8.360 nan 0.000 0.420 141 P HA -0.001 nan 4.420 nan 0.000 0.270 141 P C -0.590 176.687 177.300 -0.038 0.000 1.223 141 P CA 0.218 63.239 63.100 -0.130 0.000 0.785 141 P CB 0.625 32.120 31.700 -0.342 0.000 0.923 142 S N -0.789 114.912 115.700 0.002 0.000 2.671 142 S HA 0.691 5.161 4.470 -0.000 0.000 0.277 142 S C -1.141 173.489 174.600 0.049 0.000 1.165 142 S CA -0.642 57.551 58.200 -0.012 0.000 0.822 142 S CB 1.253 64.396 63.200 -0.096 0.000 1.150 142 S HN 0.218 nan 8.310 nan 0.000 0.479 143 T N 1.417 115.994 114.554 0.038 0.000 2.892 143 T HA 0.431 4.780 4.350 -0.000 0.000 0.311 143 T C -0.785 173.973 174.700 0.097 0.000 1.033 143 T CA -0.411 61.741 62.100 0.086 0.000 0.991 143 T CB 0.999 69.907 68.868 0.066 0.000 0.981 143 T HN 0.705 nan 8.240 nan 0.000 0.457 144 E N 2.654 122.935 120.200 0.134 0.000 2.313 144 E HA 0.286 4.636 4.350 -0.000 0.000 0.276 144 E C -0.690 175.927 176.600 0.027 0.000 1.031 144 E CA -0.692 55.761 56.400 0.087 0.000 0.857 144 E CB 0.530 30.332 29.700 0.171 0.000 1.040 144 E HN 0.146 nan 8.360 nan 0.000 0.408 145 K N 3.698 124.094 120.400 -0.007 0.000 2.263 145 K HA 0.347 4.667 4.320 -0.000 0.000 0.272 145 K C -1.180 175.253 176.600 -0.279 0.000 1.033 145 K CA -0.380 55.807 56.287 -0.167 0.000 0.884 145 K CB 0.979 33.489 32.500 0.017 0.000 1.107 145 K HN 0.337 nan 8.250 nan 0.000 0.460 146 L N 4.864 125.689 121.223 -0.664 0.000 2.329 146 L HA 0.585 4.925 4.340 -0.000 0.000 0.279 146 L C -0.938 175.575 176.870 -0.595 0.000 1.014 146 L CA -0.816 53.664 54.840 -0.601 0.000 0.814 146 L CB 0.719 42.321 42.059 -0.762 0.000 1.257 146 L HN 0.561 nan 8.230 nan 0.000 0.424 147 Y N 0.494 120.550 120.300 -0.407 0.000 2.552 147 Y HA 0.749 5.299 4.550 -0.000 0.000 0.337 147 Y C -0.980 174.849 175.900 -0.119 0.000 1.094 147 Y CA -1.623 56.350 58.100 -0.211 0.000 1.028 147 Y CB 0.634 39.084 38.460 -0.016 0.000 1.321 147 Y HN 0.178 nan 8.280 nan 0.000 0.456 148 V N 3.583 123.489 119.914 -0.014 0.000 2.649 148 V HA 0.568 4.688 4.120 -0.000 0.000 0.292 148 V C -0.115 175.983 176.094 0.006 0.000 1.055 148 V CA -0.347 61.904 62.300 -0.081 0.000 1.023 148 V CB 1.280 33.081 31.823 -0.036 0.000 0.992 148 V HN 0.841 nan 8.190 nan 0.000 0.480 149 R N 2.594 123.061 120.500 -0.054 0.000 2.522 149 R HA 0.305 4.645 4.340 -0.000 0.000 0.273 149 R C -1.078 175.211 176.300 -0.018 0.000 1.133 149 R CA -0.488 55.615 56.100 0.004 0.000 0.969 149 R CB 1.129 31.446 30.300 0.030 0.000 1.235 149 R HN 0.782 nan 8.270 nan 0.000 0.433 150 D N 3.355 123.757 120.400 0.003 0.000 2.751 150 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 150 D C 0.741 177.040 176.300 -0.002 0.000 1.149 150 D CA 2.074 56.075 54.000 0.001 0.000 0.682 150 D CB -1.067 39.733 40.800 -0.001 0.000 1.068 150 D HN 1.087 nan 8.370 nan 0.000 0.429 151 G N -2.213 106.585 108.800 -0.003 0.000 2.184 151 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.264 151 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.264 151 G C 0.488 175.394 174.900 0.010 0.000 0.975 151 G CA 1.262 46.366 45.100 0.007 0.000 0.642 151 G HN 1.283 nan 8.290 nan 0.000 0.536 152 V N -2.841 117.054 119.914 -0.032 0.000 3.158 152 V HA 0.924 5.044 4.120 -0.000 0.000 0.315 152 V C 0.071 176.023 176.094 -0.237 0.000 1.148 152 V CA -1.512 60.747 62.300 -0.067 0.000 1.042 152 V CB 2.049 33.867 31.823 -0.008 0.000 1.101 152 V HN 0.721 nan 8.190 nan 0.000 0.448 153 L N 2.141 123.114 121.223 -0.417 0.000 2.295 153 L HA 0.677 5.017 4.340 -0.000 0.000 0.285 153 L C -0.166 176.559 176.870 -0.243 0.000 1.035 153 L CA -0.096 54.457 54.840 -0.478 0.000 0.806 153 L CB 1.042 42.546 42.059 -0.925 0.000 1.214 153 L HN 0.730 nan 8.230 nan 0.000 0.426 154 K N 3.411 123.552 120.400 -0.433 0.000 2.156 154 K HA 0.819 5.139 4.320 -0.000 0.000 0.250 154 K C -0.409 175.941 176.600 -0.416 0.000 0.955 154 K CA -0.634 55.339 56.287 -0.523 0.000 0.855 154 K CB 1.918 33.826 32.500 -0.987 0.000 1.101 154 K HN 0.786 nan 8.250 nan 0.000 0.434 155 G N 1.875 110.554 108.800 -0.201 0.000 2.739 155 G HA2 0.422 4.382 3.960 -0.000 0.000 0.291 155 G HA3 0.422 4.382 3.960 -0.000 0.000 0.291 155 G C -1.384 173.508 174.900 -0.013 0.000 1.478 155 G CA -0.467 44.627 45.100 -0.011 0.000 1.062 155 G HN 0.325 nan 8.290 nan 0.000 0.532 156 D N 0.447 120.884 120.400 0.062 0.000 2.481 156 D HA 0.631 5.271 4.640 -0.000 0.000 0.244 156 D C -0.782 175.539 176.300 0.036 0.000 1.057 156 D CA -0.374 53.673 54.000 0.077 0.000 0.848 156 D CB 2.791 43.682 40.800 0.152 0.000 1.388 156 D HN 0.381 nan 8.370 nan 0.000 0.475 157 V N 1.836 121.743 119.914 -0.011 0.000 2.891 157 V HA 0.357 4.477 4.120 -0.000 0.000 0.304 157 V C -1.393 174.586 176.094 -0.191 0.000 1.171 157 V CA -0.756 61.477 62.300 -0.112 0.000 0.943 157 V CB 2.009 33.706 31.823 -0.209 0.000 1.037 157 V HN 0.489 nan 8.190 nan 0.000 0.427 158 N N 7.241 125.853 118.700 -0.148 0.000 2.406 158 N HA 0.475 5.215 4.740 -0.000 0.000 0.251 158 N C -0.469 174.915 175.510 -0.210 0.000 1.069 158 N CA -0.389 52.576 53.050 -0.141 0.000 0.947 158 N CB 0.649 39.093 38.487 -0.072 0.000 1.111 158 N HN 0.546 nan 8.380 nan 0.000 0.497 159 M N 1.792 121.219 119.600 -0.288 0.000 2.598 159 M HA 0.646 5.126 4.480 -0.000 0.000 0.317 159 M C -0.425 175.928 176.300 0.088 0.000 1.201 159 M CA -0.817 54.334 55.300 -0.249 0.000 0.971 159 M CB 1.678 33.807 32.600 -0.784 0.000 1.657 159 M HN 0.425 nan 8.290 nan 0.000 0.470 160 A N 2.711 125.709 122.820 0.296 0.000 2.459 160 A HA 0.771 5.091 4.320 -0.000 0.000 0.296 160 A C -1.481 176.333 177.584 0.383 0.000 1.039 160 A CA -0.644 51.575 52.037 0.304 0.000 0.698 160 A CB 1.329 20.413 19.000 0.139 0.000 1.261 160 A HN 0.807 nan 8.150 nan 0.000 0.405 161 L N 2.533 123.871 121.223 0.191 0.000 2.282 161 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 161 L C 0.857 177.778 176.870 0.086 0.000 1.033 161 L CA -0.504 54.313 54.840 -0.037 0.000 0.807 161 L CB 1.959 43.855 42.059 -0.272 0.000 1.209 161 L HN 0.862 nan 8.230 nan 0.000 0.423 162 S N 4.076 119.780 115.700 0.007 0.000 2.565 162 S HA 0.574 5.044 4.470 -0.000 0.000 0.276 162 S C -0.373 174.123 174.600 -0.172 0.000 1.326 162 S CA -0.792 57.258 58.200 -0.250 0.000 1.045 162 S CB 0.825 63.926 63.200 -0.166 0.000 0.918 162 S HN 0.431 nan 8.310 nan 0.000 0.505 163 L N 2.351 123.451 121.223 -0.205 0.000 2.334 163 L HA 0.375 4.715 4.340 -0.000 0.000 0.275 163 L C 1.815 178.621 176.870 -0.106 0.000 1.036 163 L CA -0.812 53.950 54.840 -0.130 0.000 0.807 163 L CB 1.353 43.347 42.059 -0.108 0.000 1.231 163 L HN 0.980 nan 8.230 nan 0.000 0.438 164 E N 1.290 121.441 120.200 -0.081 0.000 2.160 164 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 164 E C 1.388 177.959 176.600 -0.049 0.000 0.991 164 E CA 1.384 57.751 56.400 -0.055 0.000 0.810 164 E CB -0.110 29.564 29.700 -0.045 0.000 0.742 164 E HN 0.881 nan 8.360 nan 0.000 0.466 165 G N 0.377 109.145 108.800 -0.054 0.000 3.141 165 G HA2 0.420 4.380 3.960 -0.000 0.000 0.218 165 G HA3 0.420 4.380 3.960 -0.000 0.000 0.218 165 G C 0.475 175.351 174.900 -0.040 0.000 1.170 165 G CA 0.002 45.078 45.100 -0.040 0.000 0.769 165 G HN 0.629 nan 8.290 nan 0.000 0.546 166 G N -1.796 106.969 108.800 -0.060 0.000 2.619 166 G HA2 0.508 4.468 3.960 -0.000 0.000 0.686 166 G HA3 0.508 4.468 3.960 -0.000 0.000 0.686 166 G C 0.405 175.257 174.900 -0.081 0.000 1.256 166 G CA -0.026 45.036 45.100 -0.063 0.000 0.826 166 G HN 2.140 nan 8.290 nan 0.000 0.619 167 G N -0.205 108.541 108.800 -0.089 0.000 2.760 167 G HA2 0.369 4.329 3.960 -0.000 0.000 0.246 167 G HA3 0.369 4.329 3.960 -0.000 0.000 0.246 167 G C -0.469 174.291 174.900 -0.234 0.000 1.359 167 G CA 0.748 45.826 45.100 -0.036 0.000 0.861 167 G HN 2.115 nan 8.290 nan 0.000 0.541 168 H N -1.836 117.281 119.070 0.079 0.000 2.894 168 H HA 0.660 5.216 4.556 -0.000 0.000 0.368 168 H C -1.079 174.365 175.328 0.193 0.000 1.181 168 H CA -0.409 55.706 56.048 0.113 0.000 1.146 168 H CB 1.888 31.706 29.762 0.093 0.000 1.839 168 H HN 0.756 nan 8.280 nan 0.000 0.557 169 Y N 1.820 122.222 120.300 0.169 0.000 2.338 169 Y HA 0.398 4.948 4.550 -0.000 0.000 0.328 169 Y C -0.854 175.178 175.900 0.219 0.000 0.965 169 Y CA -1.021 57.173 58.100 0.157 0.000 1.208 169 Y CB 0.552 39.071 38.460 0.098 0.000 1.132 169 Y HN 0.476 nan 8.280 nan 0.000 0.469 170 R N 4.024 124.543 120.500 0.032 0.000 2.490 170 R HA 0.514 4.854 4.340 -0.000 0.000 0.278 170 R C -1.022 175.187 176.300 -0.152 0.000 1.069 170 R CA -0.258 55.828 56.100 -0.024 0.000 1.080 170 R CB 1.231 31.541 30.300 0.018 0.000 1.030 170 R HN 0.785 nan 8.270 nan 0.000 0.491 171 C N 1.974 121.217 119.300 -0.095 0.000 2.782 171 C HA 0.361 4.821 4.460 -0.000 0.000 0.328 171 C C -1.566 173.360 174.990 -0.106 0.000 1.145 171 C CA -0.683 58.206 59.018 -0.215 0.000 1.358 171 C CB 1.629 29.150 27.740 -0.365 0.000 1.841 171 C HN 0.707 nan 8.230 nan 0.000 0.477 172 D N 4.072 124.436 120.400 -0.059 0.000 2.303 172 D HA 0.473 5.113 4.640 -0.000 0.000 0.236 172 D C -0.731 175.673 176.300 0.173 0.000 1.068 172 D CA 0.022 54.029 54.000 0.011 0.000 0.830 172 D CB 1.006 41.798 40.800 -0.012 0.000 1.109 172 D HN 0.320 nan 8.370 nan 0.000 0.496 173 F N 1.503 121.344 119.950 -0.181 0.000 2.404 173 F HA 0.380 4.907 4.527 -0.000 0.000 0.339 173 F C 0.875 176.586 175.800 -0.149 0.000 1.105 173 F CA -0.736 57.147 58.000 -0.195 0.000 1.087 173 F CB 1.163 40.013 39.000 -0.249 0.000 1.143 173 F HN -0.090 nan 8.300 nan 0.000 0.491 174 K N 2.434 122.829 120.400 -0.008 0.000 2.604 174 K HA 0.443 4.763 4.320 -0.000 0.000 0.247 174 K C -0.992 175.521 176.600 -0.145 0.000 0.956 174 K CA -0.462 55.795 56.287 -0.050 0.000 0.896 174 K CB 1.899 34.378 32.500 -0.035 0.000 1.131 174 K HN 0.543 nan 8.250 nan 0.000 0.440 175 T N 1.068 115.491 114.554 -0.219 0.000 2.888 175 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 175 T C -0.305 174.124 174.700 -0.451 0.000 1.017 175 T CA -0.540 61.319 62.100 -0.402 0.000 1.022 175 T CB 1.735 70.181 68.868 -0.704 0.000 1.013 175 T HN 0.266 nan 8.240 nan 0.000 0.465 176 T N 2.732 117.046 114.554 -0.399 0.000 2.812 176 T HA 0.505 4.855 4.350 -0.000 0.000 0.282 176 T C -1.276 173.304 174.700 -0.200 0.000 0.990 176 T CA -0.502 61.441 62.100 -0.262 0.000 0.960 176 T CB 0.344 69.147 68.868 -0.109 0.000 0.948 176 T HN 0.413 nan 8.240 nan 0.000 0.438 177 Y N 1.953 122.303 120.300 0.083 0.000 2.341 177 Y HA 0.545 5.095 4.550 -0.000 0.000 0.337 177 Y C 0.605 176.647 175.900 0.237 0.000 1.014 177 Y CA -1.001 57.264 58.100 0.274 0.000 1.111 177 Y CB 1.381 39.998 38.460 0.263 0.000 1.194 177 Y HN 0.337 nan 8.280 nan 0.000 0.462 178 K N 2.474 123.179 120.400 0.509 0.000 2.535 178 K HA 0.691 5.011 4.320 -0.000 0.000 0.253 178 K C -0.775 176.012 176.600 0.312 0.000 0.953 178 K CA -0.726 55.773 56.287 0.353 0.000 0.863 178 K CB 1.798 34.414 32.500 0.194 0.000 1.111 178 K HN 0.756 nan 8.250 nan 0.000 0.431 179 A N 2.544 125.471 122.820 0.177 0.000 2.425 179 A HA 0.103 4.423 4.320 -0.000 0.000 0.249 179 A C 0.499 178.053 177.584 -0.050 0.000 1.084 179 A CA -0.083 51.883 52.037 -0.117 0.000 0.781 179 A CB 0.269 18.940 19.000 -0.548 0.000 1.019 179 A HN 0.807 nan 8.150 nan 0.000 0.490 180 K N 0.378 120.735 120.400 -0.073 0.000 2.525 180 K HA 0.001 4.321 4.320 -0.000 0.000 0.192 180 K C 0.312 176.872 176.600 -0.068 0.000 1.029 180 K CA 0.980 57.234 56.287 -0.054 0.000 1.029 180 K CB -0.161 32.306 32.500 -0.056 0.000 0.814 180 K HN 0.776 nan 8.250 nan 0.000 0.503 181 K N -1.846 118.492 120.400 -0.103 0.000 2.548 181 K HA 0.300 4.620 4.320 -0.000 0.000 0.282 181 K C -0.842 175.691 176.600 -0.113 0.000 1.006 181 K CA -0.982 55.251 56.287 -0.091 0.000 0.892 181 K CB 1.411 33.857 32.500 -0.090 0.000 1.499 181 K HN -0.316 nan 8.250 nan 0.000 0.433 182 V N 2.024 121.889 119.914 -0.082 0.000 2.529 182 V HA 0.222 4.342 4.120 -0.000 0.000 0.292 182 V C 0.182 176.209 176.094 -0.112 0.000 1.028 182 V CA -0.106 62.147 62.300 -0.077 0.000 1.074 182 V CB 0.451 32.246 31.823 -0.046 0.000 0.958 182 V HN 0.589 nan 8.190 nan 0.000 0.481 183 V N 2.444 122.275 119.914 -0.139 0.000 3.160 183 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 183 V C -0.429 175.608 176.094 -0.094 0.000 1.181 183 V CA -1.144 61.054 62.300 -0.171 0.000 1.047 183 V CB 1.815 33.424 31.823 -0.357 0.000 1.068 183 V HN 0.762 nan 8.190 nan 0.000 0.441 184 Q N 0.964 120.714 119.800 -0.083 0.000 2.313 184 Q HA 0.480 4.820 4.340 -0.000 0.000 0.266 184 Q C -1.090 174.912 176.000 0.003 0.000 0.989 184 Q CA -0.335 55.446 55.803 -0.037 0.000 0.890 184 Q CB 0.942 29.655 28.738 -0.042 0.000 1.200 184 Q HN 0.741 nan 8.270 nan 0.000 0.396 185 L N 7.101 128.341 121.223 0.028 0.000 2.305 185 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 185 L C -1.816 175.060 176.870 0.011 0.000 1.085 185 L CA -1.980 52.887 54.840 0.045 0.000 0.813 185 L CB 0.842 42.916 42.059 0.026 0.000 1.157 185 L HN 0.642 nan 8.230 nan 0.000 0.436 186 P HA 0.217 nan 4.420 nan 0.000 0.278 186 P C -1.147 176.189 177.300 0.060 0.000 1.258 186 P CA -0.588 62.518 63.100 0.010 0.000 0.811 186 P CB 1.261 32.964 31.700 0.006 0.000 1.063 187 D N -0.473 119.977 120.400 0.082 0.000 2.387 187 D HA 0.128 4.768 4.640 -0.000 0.000 0.251 187 D C -0.209 176.207 176.300 0.194 0.000 1.141 187 D CA -0.170 53.901 54.000 0.118 0.000 0.987 187 D CB 0.012 40.870 40.800 0.097 0.000 1.116 187 D HN 0.312 nan 8.370 nan 0.000 0.491 188 Y N 2.110 122.427 120.300 0.028 0.000 2.805 188 Y HA -0.029 4.521 4.550 -0.000 0.000 0.331 188 Y C 0.737 176.541 175.900 -0.159 0.000 1.241 188 Y CA 0.932 58.985 58.100 -0.078 0.000 1.546 188 Y CB -0.117 38.272 38.460 -0.117 0.000 1.248 188 Y HN 0.335 nan 8.280 nan 0.000 0.559 189 H N 3.672 122.325 119.070 -0.695 0.000 2.947 189 H HA 0.506 5.062 4.556 -0.000 0.000 0.290 189 H C -1.914 172.740 175.328 -1.122 0.000 1.430 189 H CA -1.281 54.318 56.048 -0.748 0.000 1.189 189 H CB 0.859 30.451 29.762 -0.284 0.000 1.875 189 H HN 0.476 nan 8.280 nan 0.000 0.568 190 F N -0.571 119.186 119.950 -0.322 0.000 2.577 190 F HA 0.583 5.110 4.527 -0.000 0.000 0.318 190 F C -0.471 175.050 175.800 -0.466 0.000 1.065 190 F CA -1.102 56.605 58.000 -0.488 0.000 0.929 190 F CB 2.493 41.099 39.000 -0.656 0.000 1.237 190 F HN 0.261 nan 8.300 nan 0.000 0.468 191 V N 1.566 121.383 119.914 -0.161 0.000 2.447 191 V HA 0.293 4.413 4.120 -0.000 0.000 0.292 191 V C -1.110 174.843 176.094 -0.234 0.000 1.021 191 V CA -0.804 61.344 62.300 -0.254 0.000 0.850 191 V CB 1.559 33.185 31.823 -0.327 0.000 1.005 191 V HN 0.608 nan 8.190 nan 0.000 0.426 192 D N 3.530 123.844 120.400 -0.142 0.000 2.304 192 D HA 0.421 5.061 4.640 -0.000 0.000 0.250 192 D C -0.173 175.974 176.300 -0.254 0.000 1.107 192 D CA 0.216 54.169 54.000 -0.077 0.000 0.885 192 D CB 0.624 41.418 40.800 -0.011 0.000 1.192 192 D HN 0.522 nan 8.370 nan 0.000 0.436 193 H N 0.980 120.035 119.070 -0.026 0.000 2.797 193 H HA 0.369 4.925 4.556 -0.000 0.000 0.372 193 H C -0.778 174.605 175.328 0.092 0.000 1.168 193 H CA -0.504 55.547 56.048 0.005 0.000 1.163 193 H CB 2.148 31.900 29.762 -0.017 0.000 1.778 193 H HN 0.375 nan 8.280 nan 0.000 0.551 194 H N 1.550 120.724 119.070 0.173 0.000 3.275 194 H HA 0.277 4.833 4.556 -0.000 0.000 0.326 194 H C -1.487 173.959 175.328 0.197 0.000 1.096 194 H CA -0.405 55.741 56.048 0.163 0.000 1.579 194 H CB 0.241 30.093 29.762 0.149 0.000 1.834 194 H HN 0.591 nan 8.280 nan 0.000 0.510 195 I N 3.561 124.345 120.570 0.356 0.000 2.392 195 I HA 0.409 4.579 4.170 -0.000 0.000 0.295 195 I C -0.847 175.401 176.117 0.217 0.000 0.985 195 I CA -0.272 61.170 61.300 0.237 0.000 1.221 195 I CB 0.816 38.951 38.000 0.225 0.000 1.366 195 I HN 0.605 nan 8.210 nan 0.000 0.467 196 E N 7.137 127.428 120.200 0.153 0.000 2.321 196 E HA 0.394 4.744 4.350 -0.000 0.000 0.278 196 E C -1.250 175.451 176.600 0.168 0.000 0.902 196 E CA -0.669 55.809 56.400 0.130 0.000 0.758 196 E CB 2.671 32.349 29.700 -0.038 0.000 1.213 196 E HN 0.499 nan 8.360 nan 0.000 0.426 197 I N 3.680 124.361 120.570 0.185 0.000 2.322 197 I HA 0.060 4.229 4.170 -0.000 0.000 0.292 197 I C 1.209 177.390 176.117 0.107 0.000 1.060 197 I CA -0.227 61.181 61.300 0.178 0.000 1.309 197 I CB 0.514 38.636 38.000 0.204 0.000 1.415 197 I HN 0.355 nan 8.210 nan 0.000 0.492 198 K N 3.752 124.181 120.400 0.049 0.000 2.186 198 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 198 K C 0.534 177.114 176.600 -0.035 0.000 1.052 198 K CA 0.554 56.803 56.287 -0.063 0.000 0.965 198 K CB 0.101 32.449 32.500 -0.252 0.000 0.746 198 K HN 0.751 nan 8.250 nan 0.000 0.457 199 S N -0.205 115.495 115.700 0.001 0.000 2.565 199 S HA 0.565 5.035 4.470 -0.000 0.000 0.269 199 S C -1.143 173.431 174.600 -0.043 0.000 1.153 199 S CA -1.016 57.138 58.200 -0.075 0.000 0.835 199 S CB 1.681 64.819 63.200 -0.103 0.000 1.122 199 S HN 0.464 nan 8.310 nan 0.000 0.462 200 H N -1.580 117.364 119.070 -0.210 0.000 3.024 200 H HA 0.665 5.221 4.556 -0.000 0.000 0.324 200 H C -1.804 173.315 175.328 -0.348 0.000 1.347 200 H CA -0.795 55.056 56.048 -0.329 0.000 1.182 200 H CB 0.106 29.543 29.762 -0.542 0.000 1.889 200 H HN 0.651 nan 8.280 nan 0.000 0.528 201 D N 0.404 120.660 120.400 -0.240 0.000 2.387 201 D HA 0.138 4.778 4.640 -0.000 0.000 0.251 201 D C 1.209 177.389 176.300 -0.200 0.000 1.141 201 D CA -0.904 52.962 54.000 -0.223 0.000 0.987 201 D CB 1.245 41.961 40.800 -0.140 0.000 1.116 201 D HN 0.728 nan 8.370 nan 0.000 0.491 202 K N -0.366 119.941 120.400 -0.155 0.000 2.071 202 K HA -0.273 4.047 4.320 -0.000 0.000 0.217 202 K C 0.586 177.149 176.600 -0.062 0.000 1.054 202 K CA 2.335 58.563 56.287 -0.099 0.000 0.937 202 K CB -0.236 32.226 32.500 -0.063 0.000 0.719 202 K HN 0.672 nan 8.250 nan 0.000 0.454 203 D N -2.050 118.330 120.400 -0.034 0.000 2.368 203 D HA -0.047 4.593 4.640 -0.000 0.000 0.218 203 D C -0.444 175.953 176.300 0.161 0.000 1.112 203 D CA -0.310 53.731 54.000 0.068 0.000 0.834 203 D CB -0.321 40.494 40.800 0.025 0.000 0.953 203 D HN 0.381 nan 8.370 nan 0.000 0.505 204 Y N -0.691 119.556 120.300 -0.089 0.000 4.409 204 Y HA -0.316 4.234 4.550 -0.000 0.000 0.228 204 Y C 1.940 177.737 175.900 -0.171 0.000 1.108 204 Y CA 0.528 58.493 58.100 -0.224 0.000 1.955 204 Y CB -2.598 35.652 38.460 -0.351 0.000 1.615 204 Y HN 0.180 nan 8.280 nan 0.000 0.665 205 S N -0.091 115.610 115.700 0.002 0.000 2.399 205 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 205 S C 0.684 175.278 174.600 -0.008 0.000 1.022 205 S CA 1.133 59.344 58.200 0.018 0.000 0.983 205 S CB -0.047 63.155 63.200 0.003 0.000 0.803 205 S HN 0.478 nan 8.310 nan 0.000 0.480 206 N N 0.627 119.288 118.700 -0.065 0.000 2.352 206 N HA 0.422 5.162 4.740 -0.000 0.000 0.291 206 N C -1.724 173.709 175.510 -0.128 0.000 1.040 206 N CA -0.258 52.746 53.050 -0.077 0.000 0.864 206 N CB 2.241 40.688 38.487 -0.065 0.000 1.440 206 N HN -0.046 nan 8.380 nan 0.000 0.483 207 V N 2.118 121.950 119.914 -0.136 0.000 2.638 207 V HA 0.361 4.481 4.120 -0.000 0.000 0.306 207 V C -0.120 175.943 176.094 -0.052 0.000 1.052 207 V CA -0.990 61.222 62.300 -0.146 0.000 0.885 207 V CB 2.390 33.999 31.823 -0.358 0.000 0.999 207 V HN 0.627 nan 8.190 nan 0.000 0.424 208 N N 3.955 122.658 118.700 0.006 0.000 2.469 208 N HA 0.466 5.206 4.740 -0.000 0.000 0.253 208 N C -1.520 174.087 175.510 0.161 0.000 0.970 208 N CA -0.468 52.623 53.050 0.069 0.000 0.940 208 N CB 1.537 40.072 38.487 0.081 0.000 1.128 208 N HN 0.538 nan 8.380 nan 0.000 0.503 209 L N 3.923 125.243 121.223 0.163 0.000 2.329 209 L HA 0.489 4.829 4.340 -0.000 0.000 0.279 209 L C -1.226 175.776 176.870 0.218 0.000 1.014 209 L CA -0.383 54.591 54.840 0.225 0.000 0.814 209 L CB 1.231 43.412 42.059 0.202 0.000 1.257 209 L HN 0.590 nan 8.230 nan 0.000 0.424 210 H N 2.510 121.618 119.070 0.064 0.000 2.690 210 H HA 0.693 5.249 4.556 -0.000 0.000 0.368 210 H C -1.196 174.170 175.328 0.062 0.000 1.150 210 H CA -0.687 55.382 56.048 0.035 0.000 1.174 210 H CB 1.844 31.608 29.762 0.004 0.000 1.684 210 H HN 0.602 nan 8.280 nan 0.000 0.538 211 E N 1.273 121.567 120.200 0.157 0.000 2.343 211 E HA 0.236 4.586 4.350 -0.000 0.000 0.278 211 E C -1.659 175.076 176.600 0.225 0.000 0.910 211 E CA -0.838 55.671 56.400 0.182 0.000 0.757 211 E CB 1.980 31.787 29.700 0.178 0.000 1.218 211 E HN 0.612 nan 8.360 nan 0.000 0.435 212 H N 1.866 121.013 119.070 0.129 0.000 2.658 212 H HA 0.734 5.290 4.556 -0.000 0.000 0.337 212 H C -1.893 173.506 175.328 0.119 0.000 1.009 212 H CA -0.302 55.817 56.048 0.118 0.000 1.231 212 H CB 1.493 31.325 29.762 0.115 0.000 1.508 212 H HN 0.535 nan 8.280 nan 0.000 0.517 213 A N 4.562 127.392 122.820 0.017 0.000 2.422 213 A HA 0.637 4.957 4.320 -0.000 0.000 0.302 213 A C -1.122 176.339 177.584 -0.205 0.000 1.041 213 A CA -0.754 51.166 52.037 -0.195 0.000 0.708 213 A CB 1.396 20.300 19.000 -0.160 0.000 1.257 213 A HN 0.759 nan 8.150 nan 0.000 0.414 214 E N 0.783 120.822 120.200 -0.269 0.000 2.275 214 E HA 0.577 4.927 4.350 -0.000 0.000 0.270 214 E C -0.516 175.988 176.600 -0.159 0.000 0.882 214 E CA -0.785 55.517 56.400 -0.163 0.000 0.758 214 E CB 2.379 32.011 29.700 -0.113 0.000 1.195 214 E HN 0.888 nan 8.360 nan 0.000 0.419 215 A N 2.609 125.265 122.820 -0.273 0.000 2.293 215 A HA 0.704 5.024 4.320 -0.000 0.000 0.302 215 A C -0.722 176.825 177.584 -0.062 0.000 1.119 215 A CA -0.200 51.620 52.037 -0.362 0.000 0.823 215 A CB 0.220 18.573 19.000 -1.077 0.000 1.097 215 A HN 0.813 nan 8.150 nan 0.000 0.491 216 H N -1.582 117.478 119.070 -0.016 0.000 2.981 216 H HA 0.770 5.326 4.556 -0.000 0.000 0.327 216 H C -0.568 174.922 175.328 0.271 0.000 1.342 216 H CA -0.246 55.852 56.048 0.083 0.000 1.123 216 H CB 0.992 30.785 29.762 0.052 0.000 1.851 216 H HN 0.819 nan 8.280 nan 0.000 0.531 217 S N 0.000 115.907 115.700 0.345 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 217 S CA 0.000 58.426 58.200 0.377 0.000 1.107 217 S CB 0.000 63.325 63.200 0.209 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517