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 2zx1_1_B DATA FIRST_RESID 1 DATA SEQUENCE AISITcEGSD ALLQcDGAKI HIKRANYGRR QHDVcSIGRP DNQLTDTNcL DATA SEQUENCE SQSSTSKMAE RcGGKSEcIV PASNFVFGDP cVGTYKYLDT KYScVQQQET DATA SEQUENCE ISSIIcEGSD SQLLcDRGEI RIQRANYGRR QHDVcSIGRP HQQLKNTNcL DATA SEQUENCE SQSTTSKMAE RcDGKRQcIV KVSNSVFGDP cVGTYKYLDV AYTcD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.365 177.584 -0.366 0.000 1.274 1 A CA 0.000 51.754 52.037 -0.472 0.000 0.836 1 A CB 0.000 18.471 19.000 -0.882 0.000 0.831 2 I N 1.287 121.792 120.570 -0.110 0.000 2.498 2 I HA 0.597 4.768 4.170 0.002 0.000 0.290 2 I C 0.168 176.386 176.117 0.168 0.000 1.032 2 I CA -0.624 60.712 61.300 0.060 0.000 1.073 2 I CB 2.274 40.294 38.000 0.034 0.000 1.251 2 I HN 0.588 nan 8.210 nan 0.000 0.426 3 S N 7.246 123.094 115.700 0.247 0.000 2.552 3 S HA 0.625 5.096 4.470 0.002 0.000 0.314 3 S C -0.854 173.825 174.600 0.131 0.000 1.099 3 S CA -0.606 57.711 58.200 0.195 0.000 1.070 3 S CB 0.606 63.926 63.200 0.200 0.000 0.998 3 S HN 0.368 nan 8.310 nan 0.000 0.474 4 I N 4.810 125.438 120.570 0.096 0.000 2.362 4 I HA 0.373 4.544 4.170 0.002 0.000 0.289 4 I C -0.225 175.940 176.117 0.079 0.000 0.994 4 I CA -0.327 61.022 61.300 0.081 0.000 1.158 4 I CB 1.216 39.224 38.000 0.014 0.000 1.315 4 I HN 0.568 nan 8.210 nan 0.000 0.451 5 T N 4.829 119.451 114.554 0.114 0.000 2.881 5 T HA 0.326 4.677 4.350 0.002 0.000 0.291 5 T C -0.081 174.702 174.700 0.138 0.000 0.990 5 T CA -0.326 61.840 62.100 0.111 0.000 0.976 5 T CB 1.153 70.089 68.868 0.113 0.000 0.970 5 T HN 0.530 nan 8.240 nan 0.000 0.438 6 c N 2.650 121.319 118.600 0.114 0.000 2.652 6 c HA 0.255 4.826 4.570 0.002 0.000 0.412 6 c C 1.319 175.456 174.090 0.079 0.000 1.294 6 c CA -0.742 55.651 56.329 0.107 0.000 2.127 6 c CB -0.499 42.129 42.510 0.198 0.000 2.691 6 c HN 0.898 nan 8.230 nan 0.000 0.615 7 E N 0.565 120.697 120.200 -0.114 0.000 2.558 7 E HA 0.277 4.628 4.350 0.002 0.000 0.255 7 E C 1.213 177.901 176.600 0.146 0.000 0.968 7 E CA 1.120 57.516 56.400 -0.007 0.000 0.939 7 E CB -0.053 29.500 29.700 -0.244 0.000 0.921 7 E HN 1.048 nan 8.360 nan 0.000 0.477 8 G N 2.706 111.597 108.800 0.152 0.000 2.218 8 G HA2 -0.247 3.714 3.960 0.002 0.000 0.216 8 G HA3 -0.247 3.714 3.960 0.002 0.000 0.216 8 G C 0.240 175.205 174.900 0.107 0.000 0.994 8 G CA 0.198 45.382 45.100 0.140 0.000 0.637 8 G HN 0.689 nan 8.290 nan 0.000 0.505 9 S N -0.420 115.344 115.700 0.108 0.000 2.776 9 S HA 0.707 5.178 4.470 0.002 0.000 0.306 9 S C -1.434 173.211 174.600 0.075 0.000 1.114 9 S CA -0.251 57.999 58.200 0.083 0.000 0.973 9 S CB 1.528 64.779 63.200 0.086 0.000 1.250 9 S HN 0.204 nan 8.310 nan 0.000 0.549 10 D N 1.020 121.457 120.400 0.061 0.000 2.481 10 D HA 0.547 5.189 4.640 0.002 0.000 0.244 10 D C -0.795 175.537 176.300 0.052 0.000 1.057 10 D CA -0.258 53.773 54.000 0.052 0.000 0.848 10 D CB 1.888 42.706 40.800 0.030 0.000 1.388 10 D HN 0.637 nan 8.370 nan 0.000 0.475 11 A N 1.639 124.491 122.820 0.054 0.000 2.363 11 A HA 0.474 4.795 4.320 0.002 0.000 0.270 11 A C -0.640 176.949 177.584 0.008 0.000 1.121 11 A CA -0.350 51.711 52.037 0.040 0.000 0.800 11 A CB 0.466 19.493 19.000 0.044 0.000 1.052 11 A HN 0.392 nan 8.150 nan 0.000 0.493 12 L N 3.802 125.027 121.223 0.003 0.000 2.372 12 L HA 0.559 4.900 4.340 0.002 0.000 0.273 12 L C -1.140 175.708 176.870 -0.036 0.000 0.989 12 L CA -0.074 54.760 54.840 -0.011 0.000 0.841 12 L CB 0.963 43.030 42.059 0.013 0.000 1.225 12 L HN 0.606 nan 8.230 nan 0.000 0.414 13 L N 4.908 126.062 121.223 -0.116 0.000 2.317 13 L HA 0.634 4.975 4.340 0.002 0.000 0.281 13 L C -0.493 176.332 176.870 -0.075 0.000 1.024 13 L CA -0.596 54.103 54.840 -0.234 0.000 0.810 13 L CB 1.727 43.429 42.059 -0.596 0.000 1.240 13 L HN 0.619 nan 8.230 nan 0.000 0.427 14 Q N 2.300 122.135 119.800 0.060 0.000 2.289 14 Q HA 0.442 4.784 4.340 0.002 0.000 0.270 14 Q C -1.605 174.484 176.000 0.147 0.000 1.038 14 Q CA -0.507 55.348 55.803 0.086 0.000 0.812 14 Q CB 3.003 31.784 28.738 0.070 0.000 1.300 14 Q HN 0.621 nan 8.270 nan 0.000 0.427 15 c N 2.209 120.872 118.600 0.106 0.000 2.653 15 c HA 0.238 4.809 4.570 0.002 0.000 0.291 15 c C -0.430 173.698 174.090 0.063 0.000 1.064 15 c CA -0.937 55.453 56.329 0.102 0.000 1.469 15 c CB -0.120 42.459 42.510 0.115 0.000 1.861 15 c HN 0.821 nan 8.230 nan 0.000 0.434 16 D N 1.386 121.817 120.400 0.053 0.000 2.382 16 D HA 0.418 5.059 4.640 0.002 0.000 0.259 16 D C 1.326 177.646 176.300 0.032 0.000 1.224 16 D CA 1.948 55.971 54.000 0.038 0.000 0.894 16 D CB 0.434 41.254 40.800 0.033 0.000 1.127 16 D HN 0.941 nan 8.370 nan 0.000 0.487 17 G N 2.379 111.196 108.800 0.028 0.000 2.153 17 G HA2 -0.007 3.954 3.960 0.002 0.000 0.252 17 G HA3 -0.007 3.954 3.960 0.002 0.000 0.252 17 G C 0.292 175.208 174.900 0.026 0.000 0.994 17 G CA 0.296 45.410 45.100 0.024 0.000 0.698 17 G HN 0.964 nan 8.290 nan 0.000 0.521 18 A N -1.296 121.545 122.820 0.034 0.000 2.534 18 A HA 0.903 5.224 4.320 0.002 0.000 0.300 18 A C -0.560 177.054 177.584 0.049 0.000 1.223 18 A CA -0.428 51.632 52.037 0.039 0.000 0.666 18 A CB 1.073 20.098 19.000 0.042 0.000 1.316 18 A HN 0.436 nan 8.150 nan 0.000 0.468 19 K N 0.231 120.666 120.400 0.059 0.000 2.316 19 K HA 0.628 4.949 4.320 0.002 0.000 0.251 19 K C -1.180 175.484 176.600 0.107 0.000 0.934 19 K CA -0.463 55.866 56.287 0.069 0.000 0.802 19 K CB 2.213 34.748 32.500 0.059 0.000 1.171 19 K HN 0.550 nan 8.250 nan 0.000 0.426 20 I N 2.021 122.654 120.570 0.106 0.000 2.588 20 I HA 0.004 4.176 4.170 0.002 0.000 0.283 20 I C -0.023 176.199 176.117 0.176 0.000 1.119 20 I CA 0.110 61.497 61.300 0.146 0.000 1.419 20 I CB 0.214 38.243 38.000 0.049 0.000 1.394 20 I HN 0.545 nan 8.210 nan 0.000 0.562 21 H N 6.679 125.826 119.070 0.127 0.000 2.800 21 H HA 0.424 4.981 4.556 0.002 0.000 0.322 21 H C -0.860 174.549 175.328 0.136 0.000 0.979 21 H CA -0.716 55.391 56.048 0.098 0.000 1.277 21 H CB 0.734 30.541 29.762 0.074 0.000 1.484 21 H HN 0.319 nan 8.280 nan 0.000 0.512 22 I N 5.755 126.142 120.570 -0.305 0.000 2.416 22 I HA 0.053 4.224 4.170 0.002 0.000 0.288 22 I C 1.065 177.005 176.117 -0.295 0.000 1.051 22 I CA 0.141 61.343 61.300 -0.164 0.000 1.375 22 I CB 1.254 39.188 38.000 -0.110 0.000 1.407 22 I HN 0.808 nan 8.210 nan 0.000 0.516 23 K N 6.093 126.469 120.400 -0.040 0.000 2.121 23 K HA 0.122 4.443 4.320 0.002 0.000 0.203 23 K C 0.224 176.832 176.600 0.013 0.000 1.041 23 K CA 0.628 56.930 56.287 0.025 0.000 0.969 23 K CB 0.369 32.932 32.500 0.106 0.000 0.799 23 K HN 0.634 nan 8.250 nan 0.000 0.456 24 R N -0.758 119.760 120.500 0.030 0.000 2.664 24 R HA 0.681 5.022 4.340 0.002 0.000 0.266 24 R C -1.972 174.348 176.300 0.033 0.000 1.046 24 R CA -1.008 55.106 56.100 0.024 0.000 0.885 24 R CB 1.532 31.847 30.300 0.025 0.000 1.254 24 R HN 0.015 nan 8.270 nan 0.000 0.465 25 A N 1.357 124.186 122.820 0.015 0.000 2.547 25 A HA 0.669 4.990 4.320 0.002 0.000 0.297 25 A C -1.779 175.777 177.584 -0.046 0.000 1.056 25 A CA -0.787 51.251 52.037 0.002 0.000 0.688 25 A CB 2.270 21.282 19.000 0.019 0.000 1.282 25 A HN 0.774 nan 8.150 nan 0.000 0.400 26 N N 0.001 118.645 118.700 -0.094 0.000 2.397 26 N HA 0.472 5.213 4.740 0.002 0.000 0.291 26 N C -1.929 173.418 175.510 -0.270 0.000 1.065 26 N CA -0.266 52.686 53.050 -0.164 0.000 0.884 26 N CB 1.285 39.684 38.487 -0.146 0.000 1.551 26 N HN 0.627 nan 8.380 nan 0.000 0.487 27 Y N 3.729 123.714 120.300 -0.525 0.000 2.353 27 Y HA 0.715 5.266 4.550 0.002 0.000 0.340 27 Y C 0.506 176.138 175.900 -0.448 0.000 0.972 27 Y CA 0.454 58.174 58.100 -0.633 0.000 1.157 27 Y CB 0.331 38.161 38.460 -1.051 0.000 1.157 27 Y HN 0.736 nan 8.280 nan 0.000 0.495 28 G N 5.137 113.387 108.800 -0.917 0.000 2.591 28 G HA2 0.209 4.170 3.960 0.002 0.000 0.104 28 G HA3 0.209 4.170 3.960 0.002 0.000 0.104 28 G C -1.678 172.681 174.900 -0.901 0.000 1.097 28 G CA -0.949 43.669 45.100 -0.803 0.000 1.076 28 G HN 0.658 nan 8.290 nan 0.000 0.485 29 R N 0.086 120.220 120.500 -0.609 0.000 2.515 29 R HA 0.626 4.967 4.340 0.002 0.000 0.278 29 R C -0.234 175.952 176.300 -0.191 0.000 1.107 29 R CA -0.590 55.226 56.100 -0.473 0.000 0.945 29 R CB 1.298 31.477 30.300 -0.203 0.000 1.219 29 R HN 0.502 nan 8.270 nan 0.000 0.434 30 R N 2.153 122.630 120.500 -0.038 0.000 2.509 30 R HA 0.120 4.461 4.340 0.002 0.000 0.297 30 R C -0.418 175.938 176.300 0.093 0.000 0.951 30 R CA 0.073 56.189 56.100 0.027 0.000 1.103 30 R CB 1.057 31.366 30.300 0.015 0.000 1.283 30 R HN 0.703 nan 8.270 nan 0.000 0.534 31 Q N -2.140 117.754 119.800 0.157 0.000 2.633 31 Q HA 0.165 4.506 4.340 0.002 0.000 0.289 31 Q C -0.284 175.807 176.000 0.151 0.000 0.940 31 Q CA -0.875 55.010 55.803 0.137 0.000 0.785 31 Q CB 0.831 29.635 28.738 0.109 0.000 1.467 31 Q HN -0.074 nan 8.270 nan 0.000 0.401 32 H N 1.115 120.217 119.070 0.053 0.000 2.284 32 H HA -0.088 4.469 4.556 0.002 0.000 0.304 32 H C 0.440 175.787 175.328 0.031 0.000 1.069 32 H CA 2.553 58.628 56.048 0.046 0.000 1.327 32 H CB 0.341 30.119 29.762 0.027 0.000 1.387 32 H HN 0.758 nan 8.280 nan 0.000 0.498 33 D N 0.989 121.482 120.400 0.155 0.000 2.123 33 D HA -0.095 4.546 4.640 0.002 0.000 0.196 33 D C 0.905 177.164 176.300 -0.069 0.000 0.992 33 D CA 0.405 54.448 54.000 0.071 0.000 0.833 33 D CB -0.458 40.389 40.800 0.080 0.000 0.954 33 D HN 0.077 nan 8.370 nan 0.000 0.455 34 V N 1.499 121.320 119.914 -0.155 0.000 2.557 34 V HA -0.102 4.019 4.120 0.002 0.000 0.301 34 V C 1.054 176.944 176.094 -0.340 0.000 1.026 34 V CA -0.192 61.889 62.300 -0.365 0.000 1.137 34 V CB 0.127 31.483 31.823 -0.779 0.000 0.917 34 V HN 0.442 nan 8.190 nan 0.000 0.484 35 c N 4.050 122.523 118.600 -0.211 0.000 4.235 35 c HA -0.154 4.417 4.570 0.002 0.000 0.301 35 c C 1.808 175.963 174.090 0.109 0.000 1.409 35 c CA 0.928 57.257 56.329 -0.000 0.000 2.024 35 c CB -2.653 39.884 42.510 0.046 0.000 1.286 35 c HN 1.170 nan 8.230 nan 0.000 0.746 36 S N -1.666 114.029 115.700 -0.008 0.000 2.523 36 S HA 0.233 4.704 4.470 0.002 0.000 0.217 36 S C 0.402 174.967 174.600 -0.058 0.000 0.996 36 S CA -0.109 58.058 58.200 -0.055 0.000 0.921 36 S CB 0.138 63.238 63.200 -0.167 0.000 0.829 36 S HN 0.802 nan 8.310 nan 0.000 0.495 37 I N 2.945 123.493 120.570 -0.038 0.000 2.662 37 I HA 0.342 4.513 4.170 0.002 0.000 0.285 37 I C 1.229 177.300 176.117 -0.077 0.000 1.161 37 I CA 1.405 62.680 61.300 -0.041 0.000 1.415 37 I CB 0.006 37.992 38.000 -0.023 0.000 1.385 37 I HN 0.577 nan 8.210 nan 0.000 0.552 38 G N 6.158 114.919 108.800 -0.065 0.000 2.148 38 G HA2 -0.239 3.723 3.960 0.002 0.000 0.254 38 G HA3 -0.239 3.723 3.960 0.002 0.000 0.254 38 G C 0.166 174.998 174.900 -0.114 0.000 0.981 38 G CA -0.330 44.722 45.100 -0.079 0.000 0.670 38 G HN 0.586 nan 8.290 nan 0.000 0.528 39 R N 0.453 120.881 120.500 -0.120 0.000 2.265 39 R HA 0.440 4.781 4.340 0.002 0.000 0.319 39 R C -2.291 173.969 176.300 -0.067 0.000 1.006 39 R CA -1.987 54.030 56.100 -0.138 0.000 0.880 39 R CB 0.658 30.857 30.300 -0.168 0.000 1.077 39 R HN 0.110 nan 8.270 nan 0.000 0.454 40 P HA -0.059 nan 4.420 nan 0.000 0.266 40 P C 0.512 177.814 177.300 0.002 0.000 1.193 40 P CA 0.077 63.167 63.100 -0.017 0.000 0.770 40 P CB 0.639 32.331 31.700 -0.014 0.000 0.836 41 D N 2.341 122.758 120.400 0.028 0.000 2.149 41 D HA -0.207 4.434 4.640 0.002 0.000 0.198 41 D C 1.299 177.632 176.300 0.055 0.000 0.990 41 D CA 1.665 55.703 54.000 0.064 0.000 0.839 41 D CB -0.369 40.476 40.800 0.076 0.000 0.948 41 D HN 0.411 nan 8.370 nan 0.000 0.460 42 N N 0.024 118.746 118.700 0.037 0.000 2.573 42 N HA -0.147 4.594 4.740 0.002 0.000 0.187 42 N C 0.934 176.464 175.510 0.032 0.000 1.107 42 N CA 0.747 53.817 53.050 0.034 0.000 0.918 42 N CB -0.493 38.009 38.487 0.025 0.000 0.966 42 N HN 0.386 nan 8.380 nan 0.000 0.448 43 Q N -0.531 119.288 119.800 0.032 0.000 2.282 43 Q HA 0.326 4.667 4.340 0.002 0.000 0.206 43 Q C 0.569 176.598 176.000 0.047 0.000 0.878 43 Q CA 0.120 55.952 55.803 0.048 0.000 0.944 43 Q CB 0.461 29.236 28.738 0.063 0.000 1.100 43 Q HN 0.425 nan 8.270 nan 0.000 0.509 44 L N -0.961 120.273 121.223 0.019 0.000 3.086 44 L HA 0.147 4.488 4.340 0.002 0.000 0.274 44 L C 1.722 178.622 176.870 0.050 0.000 1.184 44 L CA 0.188 55.014 54.840 -0.024 0.000 1.002 44 L CB 0.433 42.359 42.059 -0.221 0.000 1.383 44 L HN 0.131 nan 8.230 nan 0.000 0.582 45 T N -4.231 110.363 114.554 0.067 0.000 2.942 45 T HA -0.072 4.279 4.350 0.002 0.000 0.265 45 T C 0.857 175.587 174.700 0.051 0.000 1.062 45 T CA 0.311 62.459 62.100 0.079 0.000 1.139 45 T CB -0.102 68.802 68.868 0.061 0.000 0.883 45 T HN 0.075 nan 8.240 nan 0.000 0.468 46 D N 3.132 123.547 120.400 0.025 0.000 2.374 46 D HA 0.137 4.778 4.640 0.002 0.000 0.240 46 D C 0.840 177.139 176.300 -0.002 0.000 1.229 46 D CA 0.025 54.027 54.000 0.004 0.000 0.895 46 D CB 0.921 41.711 40.800 -0.017 0.000 1.046 46 D HN 0.430 nan 8.370 nan 0.000 0.498 47 T N 0.591 115.152 114.554 0.011 0.000 3.214 47 T HA 0.146 4.497 4.350 0.002 0.000 0.264 47 T C 0.642 175.337 174.700 -0.009 0.000 1.012 47 T CA -0.675 61.434 62.100 0.015 0.000 0.901 47 T CB -0.239 68.659 68.868 0.050 0.000 1.070 47 T HN 0.187 nan 8.240 nan 0.000 0.561 48 N N 0.760 119.444 118.700 -0.027 0.000 2.517 48 N HA 0.186 4.927 4.740 0.002 0.000 0.285 48 N C -1.111 174.364 175.510 -0.060 0.000 1.528 48 N CA -0.601 52.428 53.050 -0.036 0.000 0.892 48 N CB 0.189 38.664 38.487 -0.020 0.000 1.356 48 N HN 0.444 nan 8.380 nan 0.000 0.495 49 c N 1.915 120.458 118.600 -0.095 0.000 2.225 49 c HA 0.610 5.181 4.570 0.002 0.000 0.328 49 c C -0.500 173.491 174.090 -0.165 0.000 1.187 49 c CA -0.580 55.671 56.329 -0.130 0.000 1.665 49 c CB -1.782 40.627 42.510 -0.168 0.000 2.253 49 c HN 0.370 nan 8.230 nan 0.000 0.497 50 L N 5.669 126.820 121.223 -0.119 0.000 2.365 50 L HA 0.458 4.799 4.340 0.002 0.000 0.273 50 L C 0.226 177.048 176.870 -0.079 0.000 1.000 50 L CA -0.189 54.584 54.840 -0.111 0.000 0.819 50 L CB 2.050 44.066 42.059 -0.071 0.000 1.284 50 L HN 0.493 nan 8.230 nan 0.000 0.418 51 S N 1.104 116.760 115.700 -0.073 0.000 2.452 51 S HA 0.171 4.642 4.470 0.002 0.000 0.284 51 S C 0.795 175.400 174.600 0.009 0.000 1.171 51 S CA -0.544 57.653 58.200 -0.005 0.000 1.064 51 S CB 1.531 64.758 63.200 0.044 0.000 0.967 51 S HN 0.634 nan 8.310 nan 0.000 0.484 52 Q N 1.904 121.716 119.800 0.019 0.000 2.152 52 Q HA -0.150 4.191 4.340 0.002 0.000 0.206 52 Q C 1.209 177.225 176.000 0.028 0.000 0.985 52 Q CA 1.577 57.390 55.803 0.017 0.000 0.863 52 Q CB -0.078 28.669 28.738 0.014 0.000 0.904 52 Q HN 0.782 nan 8.270 nan 0.000 0.422 53 S N -1.871 113.861 115.700 0.054 0.000 2.843 53 S HA 0.281 4.752 4.470 0.002 0.000 0.249 53 S C 0.941 175.610 174.600 0.115 0.000 1.047 53 S CA -0.433 57.804 58.200 0.061 0.000 1.042 53 S CB 0.889 64.114 63.200 0.042 0.000 0.936 53 S HN 0.037 nan 8.310 nan 0.000 0.531 54 S N 2.297 118.074 115.700 0.129 0.000 2.370 54 S HA -0.124 4.347 4.470 0.002 0.000 0.226 54 S C 1.907 176.597 174.600 0.149 0.000 1.033 54 S CA 2.093 60.404 58.200 0.185 0.000 1.011 54 S CB -0.780 62.396 63.200 -0.039 0.000 0.852 54 S HN 0.718 nan 8.310 nan 0.000 0.457 55 T N 2.549 117.142 114.554 0.065 0.000 2.674 55 T HA -0.128 4.223 4.350 0.002 0.000 0.265 55 T C 2.414 177.135 174.700 0.035 0.000 1.039 55 T CA 1.757 63.880 62.100 0.039 0.000 1.150 55 T CB -0.598 68.278 68.868 0.014 0.000 0.864 55 T HN 0.671 nan 8.240 nan 0.000 0.427 56 S N 1.714 117.434 115.700 0.033 0.000 2.383 56 S HA -0.071 4.400 4.470 0.002 0.000 0.227 56 S C 1.925 176.533 174.600 0.014 0.000 1.026 56 S CA 0.854 59.062 58.200 0.014 0.000 0.981 56 S CB -0.362 62.843 63.200 0.008 0.000 0.818 56 S HN 0.472 nan 8.310 nan 0.000 0.472 57 K N 0.309 120.735 120.400 0.044 0.000 2.097 57 K HA 0.064 4.385 4.320 0.002 0.000 0.206 57 K C 2.255 178.858 176.600 0.006 0.000 1.049 57 K CA 1.380 57.669 56.287 0.003 0.000 0.933 57 K CB -0.263 32.226 32.500 -0.018 0.000 0.717 57 K HN 0.341 nan 8.250 nan 0.000 0.442 58 M N 0.231 119.878 119.600 0.078 0.000 2.156 58 M HA -0.037 4.444 4.480 0.002 0.000 0.264 58 M C 2.426 178.718 176.300 -0.014 0.000 1.067 58 M CA 1.243 56.570 55.300 0.046 0.000 1.131 58 M CB -0.953 31.692 32.600 0.074 0.000 1.368 58 M HN 0.134 nan 8.290 nan 0.000 0.416 59 A N -0.092 122.716 122.820 -0.020 0.000 1.933 59 A HA -0.192 4.129 4.320 0.002 0.000 0.218 59 A C 2.158 179.722 177.584 -0.032 0.000 1.175 59 A CA 1.871 53.882 52.037 -0.042 0.000 0.628 59 A CB -0.741 18.229 19.000 -0.049 0.000 0.814 59 A HN 0.600 nan 8.150 nan 0.000 0.444 60 E N -0.260 119.923 120.200 -0.030 0.000 2.072 60 E HA -0.190 4.162 4.350 0.002 0.000 0.191 60 E C 2.193 178.769 176.600 -0.040 0.000 0.985 60 E CA 1.052 57.432 56.400 -0.034 0.000 0.801 60 E CB -0.067 29.608 29.700 -0.041 0.000 0.750 60 E HN 0.620 nan 8.360 nan 0.000 0.452 61 R N -0.907 119.563 120.500 -0.049 0.000 2.127 61 R HA 0.039 4.380 4.340 0.002 0.000 0.217 61 R C 2.115 178.387 176.300 -0.047 0.000 1.074 61 R CA 1.204 57.272 56.100 -0.054 0.000 0.991 61 R CB 0.176 30.433 30.300 -0.071 0.000 0.895 61 R HN 0.285 nan 8.270 nan 0.000 0.450 62 c N -1.333 117.238 118.600 -0.048 0.000 3.123 62 c HA 0.298 4.869 4.570 0.002 0.000 0.399 62 c C 1.345 175.415 174.090 -0.033 0.000 1.320 62 c CA -0.818 55.479 56.329 -0.053 0.000 1.949 62 c CB -0.180 42.276 42.510 -0.091 0.000 2.692 62 c HN 0.462 nan 8.230 nan 0.000 0.623 63 G N 0.269 109.053 108.800 -0.027 0.000 2.224 63 G HA2 0.358 4.319 3.960 0.002 0.000 0.239 63 G HA3 0.358 4.319 3.960 0.002 0.000 0.239 63 G C 1.175 176.085 174.900 0.016 0.000 1.240 63 G CA 0.946 46.044 45.100 -0.003 0.000 0.896 63 G HN 1.319 nan 8.290 nan 0.000 0.496 64 G N 1.524 110.349 108.800 0.041 0.000 2.212 64 G HA2 -0.279 3.682 3.960 0.002 0.000 0.266 64 G HA3 -0.279 3.682 3.960 0.002 0.000 0.266 64 G C 0.608 175.525 174.900 0.028 0.000 0.978 64 G CA 0.988 46.111 45.100 0.040 0.000 0.632 64 G HN 0.857 nan 8.290 nan 0.000 0.537 65 K N -0.018 120.393 120.400 0.018 0.000 2.132 65 K HA 0.640 4.961 4.320 0.002 0.000 0.241 65 K C 1.185 177.797 176.600 0.019 0.000 1.000 65 K CA 0.058 56.352 56.287 0.011 0.000 0.911 65 K CB 1.518 34.015 32.500 -0.004 0.000 1.093 65 K HN 0.051 nan 8.250 nan 0.000 0.460 66 S N -0.115 115.595 115.700 0.017 0.000 2.486 66 S HA -0.020 4.451 4.470 0.002 0.000 0.220 66 S C -0.021 174.591 174.600 0.019 0.000 1.011 66 S CA 0.396 58.611 58.200 0.026 0.000 0.921 66 S CB 0.274 63.489 63.200 0.024 0.000 0.785 66 S HN 0.577 nan 8.310 nan 0.000 0.517 67 E N -0.719 119.482 120.200 0.002 0.000 2.390 67 E HA 0.512 4.863 4.350 0.002 0.000 0.277 67 E C -2.066 174.517 176.600 -0.029 0.000 0.939 67 E CA -0.803 55.590 56.400 -0.011 0.000 0.769 67 E CB 2.046 31.745 29.700 -0.002 0.000 1.251 67 E HN 0.201 nan 8.360 nan 0.000 0.450 68 c N 4.226 122.798 118.600 -0.047 0.000 3.006 68 c HA 0.590 5.161 4.570 0.002 0.000 0.359 68 c C -1.694 172.365 174.090 -0.051 0.000 1.103 68 c CA -0.435 55.861 56.329 -0.054 0.000 1.286 68 c CB 0.515 42.977 42.510 -0.081 0.000 1.694 68 c HN 0.706 nan 8.230 nan 0.000 0.511 69 I N 5.741 126.289 120.570 -0.037 0.000 2.410 69 I HA 0.561 4.732 4.170 0.002 0.000 0.286 69 I C -0.726 175.376 176.117 -0.025 0.000 1.009 69 I CA -0.469 60.816 61.300 -0.025 0.000 1.111 69 I CB 1.735 39.725 38.000 -0.017 0.000 1.262 69 I HN 0.342 nan 8.210 nan 0.000 0.443 70 V N 7.574 127.481 119.914 -0.010 0.000 2.525 70 V HA 0.386 4.507 4.120 0.002 0.000 0.299 70 V C -2.440 173.674 176.094 0.033 0.000 1.034 70 V CA -1.897 60.399 62.300 -0.007 0.000 0.863 70 V CB 2.022 33.852 31.823 0.012 0.000 0.999 70 V HN 0.513 nan 8.190 nan 0.000 0.423 71 P HA 0.254 nan 4.420 nan 0.000 0.271 71 P C -0.436 176.929 177.300 0.108 0.000 1.216 71 P CA -0.084 63.039 63.100 0.038 0.000 0.771 71 P CB 0.735 32.437 31.700 0.004 0.000 0.864 72 A N 2.614 125.510 122.820 0.127 0.000 2.923 72 A HA 0.505 4.826 4.320 0.002 0.000 0.306 72 A C 0.229 177.852 177.584 0.064 0.000 1.542 72 A CA 0.101 52.225 52.037 0.146 0.000 1.225 72 A CB -0.968 18.152 19.000 0.200 0.000 1.147 72 A HN 0.520 nan 8.150 nan 0.000 0.542 73 S N 0.504 116.130 115.700 -0.124 0.000 2.607 73 S HA 0.403 4.874 4.470 0.002 0.000 0.273 73 S C 0.345 174.862 174.600 -0.139 0.000 1.148 73 S CA -0.843 57.331 58.200 -0.045 0.000 0.833 73 S CB 0.923 64.156 63.200 0.055 0.000 1.130 73 S HN 0.292 nan 8.310 nan 0.000 0.470 74 N N 0.439 119.198 118.700 0.098 0.000 2.223 74 N HA -0.012 4.729 4.740 0.002 0.000 0.185 74 N C 1.069 176.624 175.510 0.074 0.000 1.016 74 N CA 1.026 54.160 53.050 0.140 0.000 0.863 74 N CB -0.692 37.906 38.487 0.184 0.000 0.983 74 N HN 0.673 nan 8.380 nan 0.000 0.429 75 F N 1.129 121.047 119.950 -0.054 0.000 2.216 75 F HA -0.140 4.388 4.527 0.002 0.000 0.300 75 F C 1.953 177.657 175.800 -0.160 0.000 1.085 75 F CA 0.889 58.840 58.000 -0.082 0.000 1.326 75 F CB 0.164 39.122 39.000 -0.070 0.000 1.027 75 F HN -0.197 nan 8.300 nan 0.000 0.497 76 V N -1.086 118.734 119.914 -0.157 0.000 2.500 76 V HA -0.165 3.956 4.120 0.002 0.000 0.243 76 V C 1.527 177.241 176.094 -0.634 0.000 1.039 76 V CA 1.610 63.624 62.300 -0.476 0.000 1.053 76 V CB -0.523 30.893 31.823 -0.678 0.000 0.695 76 V HN 0.240 nan 8.190 nan 0.000 0.463 77 F N 0.168 119.963 119.950 -0.258 0.000 2.720 77 F HA 0.602 5.130 4.527 0.002 0.000 0.301 77 F C 1.301 177.057 175.800 -0.074 0.000 1.103 77 F CA 0.444 58.335 58.000 -0.182 0.000 1.291 77 F CB 0.044 38.897 39.000 -0.245 0.000 1.086 77 F HN 0.245 nan 8.300 nan 0.000 0.592 78 G N 1.129 109.976 108.800 0.078 0.000 2.705 78 G HA2 -0.184 3.777 3.960 0.002 0.000 0.686 78 G HA3 -0.184 3.777 3.960 0.002 0.000 0.686 78 G C -1.267 173.755 174.900 0.203 0.000 1.285 78 G CA -0.893 44.259 45.100 0.086 0.000 0.800 78 G HN 0.120 nan 8.290 nan 0.000 0.611 79 D N 1.611 122.104 120.400 0.155 0.000 2.365 79 D HA 0.460 5.101 4.640 0.002 0.000 0.237 79 D C -0.019 176.333 176.300 0.087 0.000 1.190 79 D CA -1.758 52.340 54.000 0.164 0.000 0.867 79 D CB 1.199 42.065 40.800 0.110 0.000 1.050 79 D HN 0.172 nan 8.370 nan 0.000 0.491 80 P HA 0.079 nan 4.420 nan 0.000 0.240 80 P C -0.042 177.237 177.300 -0.036 0.000 1.190 80 P CA 0.002 63.102 63.100 -0.001 0.000 0.781 80 P CB -0.074 31.604 31.700 -0.037 0.000 0.931 81 c N -2.421 116.150 118.600 -0.048 0.000 3.277 81 c HA 0.455 5.026 4.570 0.002 0.000 0.352 81 c C -0.239 173.833 174.090 -0.031 0.000 0.998 81 c CA -1.430 54.870 56.329 -0.048 0.000 1.303 81 c CB -0.728 41.734 42.510 -0.080 0.000 1.698 81 c HN 0.033 nan 8.230 nan 0.000 0.574 82 V N 4.963 124.875 119.914 -0.004 0.000 2.694 82 V HA 0.474 4.595 4.120 0.002 0.000 0.306 82 V C 1.560 177.661 176.094 0.012 0.000 1.054 82 V CA 3.066 65.373 62.300 0.012 0.000 1.161 82 V CB 0.932 32.766 31.823 0.020 0.000 0.916 82 V HN 2.432 nan 8.190 nan 0.000 0.490 83 G N 3.982 112.796 108.800 0.025 0.000 2.217 83 G HA2 -0.217 3.744 3.960 0.002 0.000 0.246 83 G HA3 -0.217 3.744 3.960 0.002 0.000 0.246 83 G C 0.320 175.240 174.900 0.035 0.000 0.990 83 G CA 0.248 45.366 45.100 0.029 0.000 0.627 83 G HN 1.080 nan 8.290 nan 0.000 0.522 84 T N 0.390 114.955 114.554 0.019 0.000 2.824 84 T HA 0.499 4.850 4.350 0.002 0.000 0.280 84 T C -0.593 174.129 174.700 0.036 0.000 0.995 84 T CA -0.345 61.765 62.100 0.016 0.000 1.009 84 T CB 1.772 70.617 68.868 -0.040 0.000 0.955 84 T HN 0.340 nan 8.240 nan 0.000 0.452 85 Y N 3.611 123.886 120.300 -0.041 0.000 2.436 85 Y HA 0.368 4.919 4.550 0.002 0.000 0.343 85 Y C 0.458 176.333 175.900 -0.042 0.000 1.008 85 Y CA -0.147 57.939 58.100 -0.024 0.000 1.241 85 Y CB 0.273 38.732 38.460 -0.003 0.000 1.153 85 Y HN 0.518 nan 8.280 nan 0.000 0.521 86 K N 5.220 125.264 120.400 -0.594 0.000 2.267 86 K HA 0.505 4.827 4.320 0.002 0.000 0.236 86 K C -1.686 174.607 176.600 -0.512 0.000 1.030 86 K CA -0.862 55.053 56.287 -0.621 0.000 0.930 86 K CB 1.578 33.538 32.500 -0.899 0.000 1.182 86 K HN 0.658 nan 8.250 nan 0.000 0.474 87 Y N -1.928 118.099 120.300 -0.454 0.000 2.592 87 Y HA 0.526 5.077 4.550 0.002 0.000 0.334 87 Y C -1.752 174.069 175.900 -0.131 0.000 1.136 87 Y CA -1.535 56.431 58.100 -0.223 0.000 1.042 87 Y CB 0.674 39.039 38.460 -0.157 0.000 1.325 87 Y HN 0.304 nan 8.280 nan 0.000 0.457 88 L N 3.317 124.631 121.223 0.152 0.000 2.272 88 L HA 0.524 4.865 4.340 0.002 0.000 0.289 88 L C -1.026 175.926 176.870 0.137 0.000 1.032 88 L CA -0.079 54.794 54.840 0.056 0.000 0.810 88 L CB 0.921 43.005 42.059 0.041 0.000 1.205 88 L HN 0.774 nan 8.230 nan 0.000 0.422 89 D N 3.469 123.922 120.400 0.089 0.000 2.441 89 D HA 0.351 4.992 4.640 0.002 0.000 0.231 89 D C -1.197 175.150 176.300 0.078 0.000 1.073 89 D CA -0.126 53.956 54.000 0.135 0.000 0.850 89 D CB 1.097 42.008 40.800 0.186 0.000 1.062 89 D HN 0.572 nan 8.370 nan 0.000 0.524 90 T N 3.122 117.742 114.554 0.109 0.000 2.779 90 T HA 0.360 4.711 4.350 0.002 0.000 0.280 90 T C -0.163 174.668 174.700 0.218 0.000 0.987 90 T CA -0.739 61.438 62.100 0.128 0.000 0.966 90 T CB 1.441 70.369 68.868 0.099 0.000 0.933 90 T HN 0.197 nan 8.240 nan 0.000 0.442 91 K N 3.438 123.947 120.400 0.182 0.000 2.265 91 K HA 0.547 4.868 4.320 0.002 0.000 0.267 91 K C -1.225 175.517 176.600 0.236 0.000 0.994 91 K CA -0.678 55.706 56.287 0.163 0.000 0.860 91 K CB 0.336 32.885 32.500 0.082 0.000 1.099 91 K HN 0.658 nan 8.250 nan 0.000 0.448 92 Y N 0.134 120.456 120.300 0.036 0.000 2.689 92 Y HA 0.739 5.290 4.550 0.001 0.000 0.333 92 Y C -0.996 174.945 175.900 0.070 0.000 1.190 92 Y CA -1.092 57.036 58.100 0.047 0.000 1.063 92 Y CB 0.911 39.389 38.460 0.031 0.000 1.294 92 Y HN 0.532 nan 8.280 nan 0.000 0.466 93 S N -0.458 115.337 115.700 0.158 0.000 2.661 93 S HA 0.777 5.248 4.470 0.002 0.000 0.285 93 S C -1.729 172.974 174.600 0.170 0.000 1.138 93 S CA -0.797 57.437 58.200 0.057 0.000 0.855 93 S CB 1.378 64.615 63.200 0.061 0.000 1.136 93 S HN 0.960 nan 8.310 nan 0.000 0.484 94 c N 2.473 121.127 118.600 0.090 0.000 2.293 94 c HA 0.826 5.397 4.570 0.002 0.000 0.323 94 c C 0.410 174.534 174.090 0.056 0.000 1.240 94 c CA -0.483 55.905 56.329 0.099 0.000 1.497 94 c CB -0.291 42.267 42.510 0.080 0.000 2.171 94 c HN 0.835 nan 8.230 nan 0.000 0.465 95 V N 1.644 121.593 119.914 0.059 0.000 3.166 95 V HA 0.693 4.814 4.120 0.002 0.000 0.317 95 V C -0.187 175.920 176.094 0.022 0.000 1.136 95 V CA -0.702 61.612 62.300 0.022 0.000 1.035 95 V CB 1.304 33.125 31.823 -0.004 0.000 1.110 95 V HN 0.945 nan 8.190 nan 0.000 0.450 96 Q N -1.132 118.672 119.800 0.006 0.000 2.503 96 Q HA -0.231 4.111 4.340 0.002 0.000 0.267 96 Q C 0.263 176.268 176.000 0.009 0.000 1.030 96 Q CA 1.356 57.163 55.803 0.007 0.000 1.041 96 Q CB -1.339 27.407 28.738 0.013 0.000 1.406 96 Q HN 0.925 nan 8.270 nan 0.000 0.524 97 Q N 1.100 120.905 119.800 0.008 0.000 2.332 97 Q HA 0.123 4.465 4.340 0.002 0.000 0.263 97 Q C 0.009 176.009 176.000 -0.000 0.000 0.979 97 Q CA -0.019 55.788 55.803 0.007 0.000 0.885 97 Q CB 0.761 29.503 28.738 0.007 0.000 1.218 97 Q HN 0.294 nan 8.270 nan 0.000 0.405 98 Q N 2.389 122.189 119.800 0.001 0.000 2.333 98 Q HA -0.082 4.260 4.340 0.002 0.000 0.299 98 Q C -0.764 175.227 176.000 -0.016 0.000 1.067 98 Q CA 0.356 56.156 55.803 -0.005 0.000 0.943 98 Q CB 0.649 29.387 28.738 0.000 0.000 1.233 98 Q HN 0.490 nan 8.270 nan 0.000 0.401 99 E N 2.686 122.870 120.200 -0.027 0.000 2.259 99 E HA 0.159 4.510 4.350 0.002 0.000 0.281 99 E C -0.877 175.680 176.600 -0.072 0.000 1.027 99 E CA -0.078 56.294 56.400 -0.046 0.000 0.838 99 E CB 1.516 31.186 29.700 -0.050 0.000 1.066 99 E HN 0.521 nan 8.360 nan 0.000 0.401 100 T N 3.781 118.288 114.554 -0.079 0.000 2.799 100 T HA 0.443 4.795 4.350 0.002 0.000 0.286 100 T C 0.575 175.169 174.700 -0.178 0.000 0.973 100 T CA -0.397 61.635 62.100 -0.114 0.000 1.035 100 T CB 0.348 69.176 68.868 -0.066 0.000 0.932 100 T HN 0.227 nan 8.240 nan 0.000 0.469 101 I N 2.615 122.979 120.570 -0.343 0.000 2.359 101 I HA 0.409 4.580 4.170 0.002 0.000 0.294 101 I C 0.287 176.174 176.117 -0.384 0.000 0.987 101 I CA -0.408 60.627 61.300 -0.443 0.000 1.225 101 I CB 1.500 39.034 38.000 -0.776 0.000 1.366 101 I HN 0.502 nan 8.210 nan 0.000 0.466 102 S N 3.446 119.050 115.700 -0.161 0.000 2.526 102 S HA 0.672 5.143 4.470 0.002 0.000 0.293 102 S C -0.751 173.870 174.600 0.036 0.000 1.092 102 S CA -0.674 57.511 58.200 -0.024 0.000 0.980 102 S CB 2.061 65.257 63.200 -0.006 0.000 1.048 102 S HN 0.595 nan 8.310 nan 0.000 0.483 103 S N 1.876 117.639 115.700 0.107 0.000 2.549 103 S HA 0.618 5.089 4.470 0.002 0.000 0.280 103 S C -1.247 173.409 174.600 0.094 0.000 1.109 103 S CA -0.691 57.570 58.200 0.101 0.000 0.905 103 S CB 0.952 64.239 63.200 0.145 0.000 1.081 103 S HN 0.530 nan 8.310 nan 0.000 0.477 104 I N 2.815 123.423 120.570 0.062 0.000 2.406 104 I HA 0.497 4.668 4.170 0.002 0.000 0.290 104 I C -1.125 175.027 176.117 0.058 0.000 0.999 104 I CA -0.585 60.748 61.300 0.056 0.000 1.124 104 I CB 1.172 39.140 38.000 -0.053 0.000 1.289 104 I HN 0.491 nan 8.210 nan 0.000 0.441 105 I N 5.691 126.322 120.570 0.101 0.000 2.439 105 I HA 0.321 4.492 4.170 0.002 0.000 0.285 105 I C 0.013 176.208 176.117 0.129 0.000 1.021 105 I CA -0.129 61.231 61.300 0.099 0.000 1.091 105 I CB 1.513 39.575 38.000 0.103 0.000 1.242 105 I HN 0.461 nan 8.210 nan 0.000 0.439 106 c N 3.895 122.559 118.600 0.107 0.000 2.676 106 c HA 0.143 4.714 4.570 0.002 0.000 0.416 106 c C 1.083 175.234 174.090 0.101 0.000 1.299 106 c CA -0.555 55.839 56.329 0.108 0.000 2.048 106 c CB -0.274 42.341 42.510 0.176 0.000 2.713 106 c HN 0.784 nan 8.230 nan 0.000 0.624 107 E N 0.599 120.770 120.200 -0.049 0.000 2.529 107 E HA 0.279 4.631 4.350 0.002 0.000 0.259 107 E C 1.245 177.960 176.600 0.192 0.000 0.966 107 E CA 1.116 57.543 56.400 0.045 0.000 0.937 107 E CB -0.029 29.569 29.700 -0.170 0.000 0.923 107 E HN 1.052 nan 8.360 nan 0.000 0.468 108 G N 3.009 111.915 108.800 0.176 0.000 2.238 108 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 108 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 108 G C 0.114 175.084 174.900 0.117 0.000 0.996 108 G CA 0.118 45.313 45.100 0.158 0.000 0.632 108 G HN 0.584 nan 8.290 nan 0.000 0.503 109 S N 0.564 116.333 115.700 0.116 0.000 2.722 109 S HA 0.664 5.135 4.470 0.002 0.000 0.292 109 S C -0.930 173.715 174.600 0.075 0.000 1.135 109 S CA -0.606 57.647 58.200 0.088 0.000 1.003 109 S CB 1.597 64.851 63.200 0.090 0.000 1.067 109 S HN 0.263 nan 8.310 nan 0.000 0.546 110 D N 1.828 122.262 120.400 0.056 0.000 2.193 110 D HA 0.389 5.030 4.640 0.002 0.000 0.244 110 D C -0.187 176.142 176.300 0.048 0.000 1.064 110 D CA -0.181 53.845 54.000 0.043 0.000 0.845 110 D CB 1.443 42.257 40.800 0.024 0.000 1.148 110 D HN 0.477 nan 8.370 nan 0.000 0.464 111 S N 1.860 117.592 115.700 0.053 0.000 2.586 111 S HA 0.394 4.865 4.470 0.002 0.000 0.274 111 S C -0.146 174.469 174.600 0.025 0.000 1.281 111 S CA -0.818 57.414 58.200 0.054 0.000 1.035 111 S CB 1.868 65.114 63.200 0.076 0.000 0.962 111 S HN 0.458 nan 8.310 nan 0.000 0.512 112 Q N 1.766 121.580 119.800 0.023 0.000 2.294 112 Q HA 0.505 4.846 4.340 0.002 0.000 0.264 112 Q C -2.082 173.914 176.000 -0.007 0.000 0.992 112 Q CA -0.698 55.107 55.803 0.003 0.000 0.747 112 Q CB 0.902 29.650 28.738 0.017 0.000 1.262 112 Q HN 0.719 nan 8.270 nan 0.000 0.452 113 L N 3.683 124.854 121.223 -0.087 0.000 2.322 113 L HA 0.649 4.990 4.340 0.002 0.000 0.279 113 L C -0.963 175.840 176.870 -0.112 0.000 1.036 113 L CA -0.566 54.147 54.840 -0.212 0.000 0.807 113 L CB 1.618 43.308 42.059 -0.615 0.000 1.226 113 L HN 0.613 nan 8.230 nan 0.000 0.433 114 L N 2.578 123.819 121.223 0.030 0.000 2.482 114 L HA 0.617 4.958 4.340 0.002 0.000 0.263 114 L C -1.528 175.451 176.870 0.181 0.000 0.957 114 L CA -0.147 54.741 54.840 0.080 0.000 0.836 114 L CB 1.963 44.066 42.059 0.074 0.000 1.324 114 L HN 0.647 nan 8.230 nan 0.000 0.406 115 c N 3.675 122.347 118.600 0.121 0.000 2.319 115 c HA 0.431 5.002 4.570 0.002 0.000 0.323 115 c C 1.210 175.342 174.090 0.069 0.000 1.277 115 c CA -0.682 55.720 56.329 0.122 0.000 1.517 115 c CB 0.982 43.562 42.510 0.116 0.000 2.206 115 c HN 0.876 nan 8.230 nan 0.000 0.486 116 D N 1.163 121.598 120.400 0.058 0.000 2.144 116 D HA -0.022 4.620 4.640 0.002 0.000 0.200 116 D C 0.928 177.247 176.300 0.031 0.000 0.978 116 D CA 1.290 55.312 54.000 0.038 0.000 0.833 116 D CB 0.338 41.156 40.800 0.030 0.000 0.961 116 D HN 0.476 nan 8.370 nan 0.000 0.470 117 R N -0.935 119.586 120.500 0.034 0.000 2.725 117 R HA 0.546 4.887 4.340 0.002 0.000 0.277 117 R C 0.478 176.799 176.300 0.035 0.000 0.987 117 R CA -0.185 55.932 56.100 0.028 0.000 0.901 117 R CB 1.865 32.178 30.300 0.022 0.000 1.207 117 R HN 0.181 nan 8.270 nan 0.000 0.463 118 G N 1.600 110.418 108.800 0.030 0.000 2.632 118 G HA2 -0.227 3.734 3.960 0.002 0.000 0.224 118 G HA3 -0.227 3.734 3.960 0.002 0.000 0.224 118 G C -1.121 173.801 174.900 0.037 0.000 1.341 118 G CA -0.532 44.588 45.100 0.033 0.000 0.880 118 G HN 0.506 nan 8.290 nan 0.000 0.566 119 E N -0.939 119.285 120.200 0.040 0.000 2.256 119 E HA 0.575 4.926 4.350 0.002 0.000 0.267 119 E C 0.064 176.699 176.600 0.058 0.000 0.892 119 E CA -0.968 55.455 56.400 0.037 0.000 0.775 119 E CB 2.169 31.883 29.700 0.023 0.000 1.207 119 E HN 0.532 nan 8.360 nan 0.000 0.420 120 I N 1.955 122.554 120.570 0.047 0.000 2.710 120 I HA 0.033 4.204 4.170 0.002 0.000 0.286 120 I C 0.252 176.405 176.117 0.061 0.000 1.181 120 I CA 0.562 61.900 61.300 0.062 0.000 1.430 120 I CB 0.224 38.183 38.000 -0.069 0.000 1.367 120 I HN 0.236 nan 8.210 nan 0.000 0.577 121 R N 6.823 127.391 120.500 0.114 0.000 2.500 121 R HA 0.404 4.745 4.340 0.002 0.000 0.299 121 R C -1.168 175.208 176.300 0.127 0.000 1.038 121 R CA -0.523 55.630 56.100 0.088 0.000 0.903 121 R CB 0.557 30.902 30.300 0.075 0.000 1.177 121 R HN 0.394 nan 8.270 nan 0.000 0.455 122 I N 4.903 125.526 120.570 0.089 0.000 2.533 122 I HA 0.040 4.211 4.170 0.002 0.000 0.284 122 I C 0.968 177.142 176.117 0.095 0.000 1.109 122 I CA 0.326 61.690 61.300 0.107 0.000 1.412 122 I CB 1.357 39.394 38.000 0.062 0.000 1.396 122 I HN 0.695 nan 8.210 nan 0.000 0.543 123 Q N 6.124 125.989 119.800 0.109 0.000 2.200 123 Q HA 0.137 4.478 4.340 0.002 0.000 0.197 123 Q C 0.419 176.455 176.000 0.059 0.000 0.953 123 Q CA 0.865 56.711 55.803 0.072 0.000 0.851 123 Q CB 0.536 29.311 28.738 0.062 0.000 0.938 123 Q HN 0.734 nan 8.270 nan 0.000 0.488 124 R N -1.542 118.999 120.500 0.068 0.000 2.664 124 R HA 0.798 5.139 4.340 0.002 0.000 0.266 124 R C -1.698 174.638 176.300 0.059 0.000 1.046 124 R CA -0.597 55.534 56.100 0.052 0.000 0.885 124 R CB 1.174 31.497 30.300 0.038 0.000 1.254 124 R HN -0.030 nan 8.270 nan 0.000 0.465 125 A N 1.305 124.149 122.820 0.039 0.000 2.604 125 A HA 0.587 4.908 4.320 0.002 0.000 0.295 125 A C -1.768 175.807 177.584 -0.016 0.000 1.067 125 A CA -0.823 51.230 52.037 0.025 0.000 0.683 125 A CB 2.317 21.342 19.000 0.042 0.000 1.281 125 A HN 0.806 nan 8.150 nan 0.000 0.407 126 N N 0.517 119.182 118.700 -0.059 0.000 2.455 126 N HA 0.339 5.080 4.740 0.002 0.000 0.285 126 N C -2.282 173.108 175.510 -0.200 0.000 1.080 126 N CA -0.193 52.788 53.050 -0.115 0.000 0.932 126 N CB 1.678 40.098 38.487 -0.111 0.000 1.610 126 N HN 0.688 nan 8.380 nan 0.000 0.493 127 Y N 3.796 123.836 120.300 -0.434 0.000 2.385 127 Y HA 0.613 5.164 4.550 0.002 0.000 0.341 127 Y C 0.297 175.950 175.900 -0.413 0.000 0.965 127 Y CA 0.493 58.255 58.100 -0.563 0.000 1.180 127 Y CB 0.494 38.405 38.460 -0.915 0.000 1.139 127 Y HN 0.768 nan 8.280 nan 0.000 0.502 128 G N 5.121 113.402 108.800 -0.865 0.000 2.591 128 G HA2 0.230 4.191 3.960 0.002 0.000 0.104 128 G HA3 0.230 4.191 3.960 0.002 0.000 0.104 128 G C -1.640 172.748 174.900 -0.855 0.000 1.097 128 G CA -0.898 43.748 45.100 -0.757 0.000 1.076 128 G HN 0.653 nan 8.290 nan 0.000 0.485 129 R N -0.052 120.087 120.500 -0.601 0.000 2.536 129 R HA 0.669 5.010 4.340 0.002 0.000 0.269 129 R C -0.305 175.870 176.300 -0.209 0.000 1.113 129 R CA -0.560 55.235 56.100 -0.509 0.000 0.948 129 R CB 1.320 31.466 30.300 -0.255 0.000 1.237 129 R HN 0.532 nan 8.270 nan 0.000 0.441 130 R N 1.661 122.135 120.500 -0.042 0.000 2.544 130 R HA 0.181 4.522 4.340 0.002 0.000 0.303 130 R C -0.618 175.747 176.300 0.108 0.000 0.939 130 R CA -0.163 55.956 56.100 0.031 0.000 1.102 130 R CB 1.247 31.557 30.300 0.017 0.000 1.440 130 R HN 0.450 nan 8.270 nan 0.000 0.532 131 Q N -0.923 118.996 119.800 0.198 0.000 2.347 131 Q HA 0.234 4.575 4.340 0.002 0.000 0.271 131 Q C -0.096 176.010 176.000 0.177 0.000 1.064 131 Q CA -0.539 55.362 55.803 0.165 0.000 0.800 131 Q CB 1.796 30.608 28.738 0.123 0.000 1.304 131 Q HN 0.023 nan 8.270 nan 0.000 0.438 132 H N 1.690 120.804 119.070 0.072 0.000 2.389 132 H HA -0.047 4.510 4.556 0.002 0.000 0.299 132 H C -0.207 175.157 175.328 0.060 0.000 1.081 132 H CA 1.561 57.650 56.048 0.069 0.000 1.345 132 H CB 0.761 30.552 29.762 0.048 0.000 1.393 132 H HN 0.626 nan 8.280 nan 0.000 0.520 133 D N 0.525 121.017 120.400 0.154 0.000 2.328 133 D HA 0.074 4.715 4.640 0.002 0.000 0.221 133 D C 0.061 176.347 176.300 -0.022 0.000 1.072 133 D CA 0.047 54.096 54.000 0.083 0.000 0.850 133 D CB 0.633 41.489 40.800 0.094 0.000 0.922 133 D HN 0.042 nan 8.370 nan 0.000 0.516 134 V N 0.682 120.539 119.914 -0.094 0.000 2.465 134 V HA 0.085 4.206 4.120 0.002 0.000 0.279 134 V C 0.788 176.715 176.094 -0.278 0.000 1.045 134 V CA -0.788 61.338 62.300 -0.289 0.000 0.938 134 V CB 1.345 32.803 31.823 -0.608 0.000 0.986 134 V HN 0.308 nan 8.190 nan 0.000 0.467 135 c N 4.150 122.636 118.600 -0.190 0.000 3.727 135 c HA -0.135 4.436 4.570 0.002 0.000 0.293 135 c C 1.623 175.812 174.090 0.164 0.000 1.339 135 c CA 0.965 57.305 56.329 0.018 0.000 2.150 135 c CB -2.558 39.970 42.510 0.029 0.000 1.383 135 c HN 1.154 nan 8.230 nan 0.000 0.614 136 S N -2.067 113.666 115.700 0.055 0.000 2.632 136 S HA 0.274 4.745 4.470 0.002 0.000 0.237 136 S C 0.346 174.939 174.600 -0.012 0.000 1.037 136 S CA -0.272 57.943 58.200 0.025 0.000 1.009 136 S CB 0.190 63.377 63.200 -0.021 0.000 0.974 136 S HN 0.523 nan 8.310 nan 0.000 0.544 137 I N 3.513 124.077 120.570 -0.010 0.000 2.828 137 I HA 0.173 4.344 4.170 0.002 0.000 0.292 137 I C 1.648 177.731 176.117 -0.058 0.000 1.206 137 I CA 1.692 62.978 61.300 -0.023 0.000 1.420 137 I CB -1.190 36.802 38.000 -0.013 0.000 1.368 137 I HN 0.630 nan 8.210 nan 0.000 0.556 138 G N 6.242 115.016 108.800 -0.043 0.000 2.225 138 G HA2 -0.267 3.694 3.960 0.002 0.000 0.267 138 G HA3 -0.267 3.694 3.960 0.002 0.000 0.267 138 G C 0.387 175.234 174.900 -0.089 0.000 1.024 138 G CA -0.188 44.879 45.100 -0.055 0.000 0.784 138 G HN 0.543 nan 8.290 nan 0.000 0.507 139 R N 0.330 120.779 120.500 -0.086 0.000 2.393 139 R HA 0.437 4.779 4.340 0.002 0.000 0.310 139 R C -2.159 174.111 176.300 -0.050 0.000 0.968 139 R CA -1.999 54.034 56.100 -0.111 0.000 0.867 139 R CB 1.222 31.440 30.300 -0.137 0.000 1.124 139 R HN 0.185 nan 8.270 nan 0.000 0.450 140 P HA -0.009 nan 4.420 nan 0.000 0.266 140 P C 0.841 178.095 177.300 -0.078 0.000 1.195 140 P CA -0.029 63.025 63.100 -0.077 0.000 0.768 140 P CB 0.351 31.959 31.700 -0.154 0.000 0.838 141 H N 2.469 121.557 119.070 0.031 0.000 2.394 141 H HA -0.217 4.340 4.556 0.002 0.000 0.297 141 H C 1.017 176.378 175.328 0.056 0.000 1.113 141 H CA 1.726 57.816 56.048 0.070 0.000 1.277 141 H CB -0.908 28.909 29.762 0.092 0.000 1.370 141 H HN 0.329 nan 8.280 nan 0.000 0.506 142 Q N 1.047 120.656 119.800 -0.319 0.000 2.152 142 Q HA -0.135 4.206 4.340 0.002 0.000 0.206 142 Q C 2.370 178.340 176.000 -0.050 0.000 0.985 142 Q CA 1.924 57.641 55.803 -0.144 0.000 0.863 142 Q CB -0.173 28.449 28.738 -0.193 0.000 0.904 142 Q HN 0.685 nan 8.270 nan 0.000 0.422 143 Q N -0.610 119.158 119.800 -0.055 0.000 2.472 143 Q HA 0.055 4.396 4.340 0.002 0.000 0.208 143 Q C 1.090 177.096 176.000 0.010 0.000 0.958 143 Q CA 0.504 56.305 55.803 -0.004 0.000 0.932 143 Q CB 0.324 29.070 28.738 0.013 0.000 1.007 143 Q HN 0.386 nan 8.270 nan 0.000 0.508 144 L N -0.660 120.547 121.223 -0.027 0.000 2.731 144 L HA 0.136 4.478 4.340 0.002 0.000 0.240 144 L C 2.037 178.893 176.870 -0.024 0.000 1.120 144 L CA -0.041 54.725 54.840 -0.123 0.000 0.913 144 L CB 0.030 41.832 42.059 -0.429 0.000 1.213 144 L HN 0.038 nan 8.230 nan 0.000 0.515 145 K N 1.264 121.710 120.400 0.078 0.000 2.009 145 K HA -0.189 4.132 4.320 0.002 0.000 0.210 145 K C 1.085 177.742 176.600 0.095 0.000 1.049 145 K CA 1.303 57.672 56.287 0.137 0.000 0.929 145 K CB 0.035 32.597 32.500 0.105 0.000 0.714 145 K HN 0.127 nan 8.250 nan 0.000 0.440 146 N N 1.399 120.124 118.700 0.040 0.000 2.402 146 N HA -0.042 4.699 4.740 0.002 0.000 0.259 146 N C -0.739 174.772 175.510 0.002 0.000 1.167 146 N CA 0.380 53.437 53.050 0.012 0.000 0.949 146 N CB 0.948 39.425 38.487 -0.018 0.000 1.212 146 N HN 0.263 nan 8.380 nan 0.000 0.493 147 T N 0.125 114.693 114.554 0.023 0.000 3.258 147 T HA 0.302 4.653 4.350 0.002 0.000 0.263 147 T C 0.151 174.848 174.700 -0.006 0.000 0.983 147 T CA -0.486 61.627 62.100 0.022 0.000 0.907 147 T CB -0.740 68.172 68.868 0.073 0.000 1.096 147 T HN 0.410 nan 8.240 nan 0.000 0.556 148 N N 0.123 118.806 118.700 -0.028 0.000 2.451 148 N HA 0.260 5.001 4.740 0.002 0.000 0.271 148 N C -0.794 174.678 175.510 -0.063 0.000 1.410 148 N CA -0.437 52.591 53.050 -0.036 0.000 0.884 148 N CB 0.729 39.204 38.487 -0.019 0.000 1.332 148 N HN 0.424 nan 8.380 nan 0.000 0.498 149 c N 2.110 120.648 118.600 -0.103 0.000 2.256 149 c HA 0.525 5.097 4.570 0.002 0.000 0.333 149 c C -0.418 173.570 174.090 -0.170 0.000 1.183 149 c CA -0.464 55.780 56.329 -0.142 0.000 1.692 149 c CB -1.814 40.578 42.510 -0.196 0.000 2.274 149 c HN 0.297 nan 8.230 nan 0.000 0.509 150 L N 5.167 126.318 121.223 -0.120 0.000 2.354 150 L HA 0.609 4.950 4.340 0.002 0.000 0.269 150 L C 0.021 176.846 176.870 -0.074 0.000 1.005 150 L CA -0.227 54.550 54.840 -0.105 0.000 0.819 150 L CB 1.964 43.983 42.059 -0.066 0.000 1.311 150 L HN 0.541 nan 8.230 nan 0.000 0.423 151 S N 0.546 116.210 115.700 -0.059 0.000 2.653 151 S HA 0.169 4.640 4.470 0.002 0.000 0.272 151 S C 0.518 175.122 174.600 0.007 0.000 1.221 151 S CA -0.677 57.520 58.200 -0.003 0.000 1.149 151 S CB 1.071 64.295 63.200 0.040 0.000 1.029 151 S HN 0.749 nan 8.310 nan 0.000 0.481 152 Q N 3.008 122.814 119.800 0.011 0.000 2.364 152 Q HA -0.037 4.304 4.340 0.002 0.000 0.207 152 Q C 1.141 177.159 176.000 0.030 0.000 0.970 152 Q CA 1.712 57.524 55.803 0.014 0.000 0.888 152 Q CB -0.281 28.463 28.738 0.010 0.000 0.951 152 Q HN 0.652 nan 8.270 nan 0.000 0.469 153 S N -1.163 114.566 115.700 0.049 0.000 2.605 153 S HA 0.099 4.570 4.470 0.002 0.000 0.217 153 S C 1.264 175.926 174.600 0.102 0.000 0.958 153 S CA 0.183 58.422 58.200 0.065 0.000 0.919 153 S CB 0.151 63.389 63.200 0.063 0.000 0.780 153 S HN 0.331 nan 8.310 nan 0.000 0.507 154 T N 2.881 117.493 114.554 0.097 0.000 2.708 154 T HA -0.112 4.239 4.350 0.002 0.000 0.266 154 T C 1.926 176.702 174.700 0.127 0.000 1.037 154 T CA 2.099 64.276 62.100 0.129 0.000 1.146 154 T CB -1.003 67.853 68.868 -0.020 0.000 0.865 154 T HN 0.556 nan 8.240 nan 0.000 0.435 155 T N 2.624 117.221 114.554 0.071 0.000 2.635 155 T HA -0.181 4.170 4.350 0.002 0.000 0.267 155 T C 2.503 177.242 174.700 0.065 0.000 1.040 155 T CA 1.944 64.082 62.100 0.063 0.000 1.156 155 T CB -0.672 68.222 68.868 0.044 0.000 0.863 155 T HN 0.631 nan 8.240 nan 0.000 0.430 156 S N 1.736 117.470 115.700 0.057 0.000 2.382 156 S HA -0.084 4.387 4.470 0.002 0.000 0.228 156 S C 1.940 176.565 174.600 0.042 0.000 1.027 156 S CA 0.891 59.116 58.200 0.042 0.000 0.991 156 S CB -0.363 62.856 63.200 0.032 0.000 0.823 156 S HN 0.476 nan 8.310 nan 0.000 0.469 157 K N 0.284 120.725 120.400 0.068 0.000 2.057 157 K HA 0.051 4.372 4.320 0.002 0.000 0.207 157 K C 2.304 178.923 176.600 0.032 0.000 1.049 157 K CA 1.394 57.705 56.287 0.040 0.000 0.931 157 K CB -0.278 32.256 32.500 0.057 0.000 0.714 157 K HN 0.333 nan 8.250 nan 0.000 0.440 158 M N 0.362 120.021 119.600 0.098 0.000 2.132 158 M HA -0.081 4.400 4.480 0.002 0.000 0.263 158 M C 2.450 178.763 176.300 0.022 0.000 1.065 158 M CA 1.361 56.706 55.300 0.074 0.000 1.122 158 M CB -1.060 31.607 32.600 0.112 0.000 1.365 158 M HN 0.144 nan 8.290 nan 0.000 0.411 159 A N 0.013 122.850 122.820 0.028 0.000 1.883 159 A HA -0.224 4.097 4.320 0.002 0.000 0.217 159 A C 2.143 179.726 177.584 -0.001 0.000 1.186 159 A CA 2.106 54.152 52.037 0.015 0.000 0.624 159 A CB -0.864 18.149 19.000 0.023 0.000 0.822 159 A HN 0.607 nan 8.150 nan 0.000 0.444 160 E N -0.485 119.713 120.200 -0.004 0.000 2.110 160 E HA -0.203 4.148 4.350 0.002 0.000 0.193 160 E C 2.179 178.761 176.600 -0.030 0.000 0.988 160 E CA 1.186 57.576 56.400 -0.016 0.000 0.804 160 E CB -0.067 29.621 29.700 -0.020 0.000 0.745 160 E HN 0.607 nan 8.360 nan 0.000 0.458 161 R N -1.056 119.420 120.500 -0.039 0.000 2.161 161 R HA 0.070 4.411 4.340 0.002 0.000 0.213 161 R C 1.947 178.216 176.300 -0.051 0.000 1.055 161 R CA 1.042 57.109 56.100 -0.054 0.000 0.996 161 R CB 0.233 30.487 30.300 -0.077 0.000 0.901 161 R HN 0.281 nan 8.270 nan 0.000 0.456 162 c N -0.536 118.035 118.600 -0.047 0.000 3.123 162 c HA 0.211 4.782 4.570 0.002 0.000 0.399 162 c C 0.084 174.145 174.090 -0.049 0.000 1.320 162 c CA -0.792 55.499 56.329 -0.064 0.000 1.949 162 c CB 0.000 42.450 42.510 -0.100 0.000 2.692 162 c HN 0.278 nan 8.230 nan 0.000 0.623 163 D N 0.978 121.361 120.400 -0.027 0.000 2.488 163 D HA 0.388 5.029 4.640 0.002 0.000 0.238 163 D C 1.293 177.588 176.300 -0.009 0.000 1.138 163 D CA 2.085 56.079 54.000 -0.010 0.000 0.873 163 D CB 0.199 41.001 40.800 0.003 0.000 1.183 163 D HN 0.553 nan 8.370 nan 0.000 0.458 164 G N 1.685 110.485 108.800 -0.001 0.000 2.179 164 G HA2 -0.309 3.652 3.960 0.002 0.000 0.260 164 G HA3 -0.309 3.652 3.960 0.002 0.000 0.260 164 G C 0.322 175.219 174.900 -0.004 0.000 0.977 164 G CA 0.375 45.475 45.100 0.001 0.000 0.641 164 G HN 0.502 nan 8.290 nan 0.000 0.533 165 K N -0.603 119.789 120.400 -0.014 0.000 2.123 165 K HA 0.589 4.910 4.320 0.002 0.000 0.248 165 K C 1.245 177.837 176.600 -0.012 0.000 0.969 165 K CA -0.559 55.717 56.287 -0.018 0.000 0.882 165 K CB 1.482 33.963 32.500 -0.032 0.000 1.080 165 K HN 0.099 nan 8.250 nan 0.000 0.441 166 R N 0.940 121.436 120.500 -0.008 0.000 2.093 166 R HA -0.059 4.282 4.340 0.002 0.000 0.224 166 R C 0.218 176.515 176.300 -0.006 0.000 1.101 166 R CA 1.312 57.414 56.100 0.003 0.000 0.979 166 R CB 0.455 30.758 30.300 0.006 0.000 0.877 166 R HN 0.635 nan 8.270 nan 0.000 0.441 167 Q N -0.374 119.412 119.800 -0.023 0.000 2.379 167 Q HA 0.339 4.680 4.340 0.002 0.000 0.278 167 Q C -2.181 173.786 176.000 -0.055 0.000 1.068 167 Q CA -0.900 54.881 55.803 -0.037 0.000 0.816 167 Q CB 2.434 31.161 28.738 -0.017 0.000 1.387 167 Q HN 0.251 nan 8.270 nan 0.000 0.413 168 c N 4.135 122.688 118.600 -0.078 0.000 2.609 168 c HA 0.720 5.291 4.570 0.002 0.000 0.313 168 c C -1.554 172.497 174.090 -0.064 0.000 1.175 168 c CA -0.485 55.797 56.329 -0.077 0.000 1.434 168 c CB 1.109 43.554 42.510 -0.108 0.000 2.005 168 c HN 0.765 nan 8.230 nan 0.000 0.471 169 I N 6.244 126.784 120.570 -0.050 0.000 2.418 169 I HA 0.539 4.711 4.170 0.002 0.000 0.287 169 I C -0.471 175.619 176.117 -0.045 0.000 1.008 169 I CA -0.472 60.806 61.300 -0.037 0.000 1.104 169 I CB 1.452 39.436 38.000 -0.027 0.000 1.264 169 I HN 0.398 nan 8.210 nan 0.000 0.438 170 V N 6.059 125.954 119.914 -0.031 0.000 2.482 170 V HA 0.314 4.435 4.120 0.002 0.000 0.295 170 V C 0.220 176.302 176.094 -0.019 0.000 1.026 170 V CA -1.090 61.179 62.300 -0.051 0.000 0.856 170 V CB 2.196 34.001 31.823 -0.029 0.000 1.001 170 V HN 0.666 nan 8.190 nan 0.000 0.424 171 K N 3.368 123.732 120.400 -0.061 0.000 2.412 171 K HA 0.282 4.603 4.320 0.002 0.000 0.284 171 K C -0.368 176.241 176.600 0.015 0.000 1.046 171 K CA -0.243 56.028 56.287 -0.027 0.000 0.999 171 K CB 0.907 33.373 32.500 -0.056 0.000 0.941 171 K HN 0.530 nan 8.250 nan 0.000 0.474 172 V N 5.478 125.449 119.914 0.095 0.000 2.287 172 V HA 0.081 4.202 4.120 0.002 0.000 0.246 172 V C -0.099 176.060 176.094 0.109 0.000 1.165 172 V CA 0.083 62.483 62.300 0.167 0.000 1.088 172 V CB -0.577 31.354 31.823 0.180 0.000 1.242 172 V HN 0.888 nan 8.190 nan 0.000 0.497 173 S N 1.863 117.568 115.700 0.008 0.000 2.611 173 S HA 0.333 4.804 4.470 0.002 0.000 0.268 173 S C 0.387 174.956 174.600 -0.053 0.000 1.156 173 S CA -0.664 57.553 58.200 0.029 0.000 0.817 173 S CB 1.117 64.345 63.200 0.047 0.000 1.122 173 S HN 0.401 nan 8.310 nan 0.000 0.466 174 N N 1.164 119.917 118.700 0.088 0.000 2.223 174 N HA -0.138 4.603 4.740 0.002 0.000 0.185 174 N C 1.989 177.500 175.510 0.003 0.000 1.016 174 N CA 1.284 54.395 53.050 0.102 0.000 0.863 174 N CB -0.251 38.319 38.487 0.139 0.000 0.983 174 N HN 0.757 nan 8.380 nan 0.000 0.429 175 S N 0.347 116.030 115.700 -0.030 0.000 2.387 175 S HA -0.123 4.349 4.470 0.002 0.000 0.230 175 S C 1.961 176.476 174.600 -0.141 0.000 1.035 175 S CA 1.109 59.270 58.200 -0.065 0.000 1.014 175 S CB -0.574 62.591 63.200 -0.059 0.000 0.836 175 S HN 0.077 nan 8.310 nan 0.000 0.466 176 V N -0.220 119.542 119.914 -0.253 0.000 2.436 176 V HA 0.199 4.320 4.120 0.002 0.000 0.240 176 V C 1.852 177.626 176.094 -0.533 0.000 1.040 176 V CA 1.225 63.234 62.300 -0.485 0.000 1.052 176 V CB -0.674 30.659 31.823 -0.817 0.000 0.707 176 V HN 0.507 nan 8.190 nan 0.000 0.469 177 F N 0.440 120.237 119.950 -0.255 0.000 2.749 177 F HA 0.577 5.105 4.527 0.002 0.000 0.300 177 F C 1.386 177.151 175.800 -0.058 0.000 1.103 177 F CA 0.493 58.369 58.000 -0.207 0.000 1.342 177 F CB -0.249 38.484 39.000 -0.445 0.000 1.098 177 F HN 0.279 nan 8.300 nan 0.000 0.586 178 G N 0.740 109.610 108.800 0.116 0.000 2.795 178 G HA2 -0.200 3.761 3.960 0.002 0.000 0.664 178 G HA3 -0.200 3.761 3.960 0.002 0.000 0.664 178 G C -1.297 173.740 174.900 0.228 0.000 1.381 178 G CA -0.632 44.545 45.100 0.128 0.000 0.853 178 G HN 0.151 nan 8.290 nan 0.000 0.545 179 D N 0.874 121.372 120.400 0.163 0.000 2.460 179 D HA 0.506 5.147 4.640 0.002 0.000 0.232 179 D C -0.210 176.138 176.300 0.080 0.000 1.079 179 D CA -1.698 52.396 54.000 0.156 0.000 0.864 179 D CB 1.250 42.111 40.800 0.102 0.000 1.048 179 D HN 0.160 nan 8.370 nan 0.000 0.523 180 P HA 0.036 nan 4.420 nan 0.000 0.233 180 P C 0.228 177.500 177.300 -0.047 0.000 1.167 180 P CA 0.147 63.243 63.100 -0.007 0.000 0.770 180 P CB -0.096 31.576 31.700 -0.047 0.000 0.837 181 c N -2.585 115.977 118.600 -0.064 0.000 3.280 181 c HA 0.453 5.024 4.570 0.002 0.000 0.334 181 c C -0.273 173.790 174.090 -0.045 0.000 0.977 181 c CA -1.448 54.844 56.329 -0.062 0.000 1.264 181 c CB -0.771 41.682 42.510 -0.095 0.000 1.688 181 c HN 0.047 nan 8.230 nan 0.000 0.592 182 V N 4.888 124.793 119.914 -0.015 0.000 2.617 182 V HA 0.495 4.616 4.120 0.002 0.000 0.304 182 V C 1.477 177.569 176.094 -0.004 0.000 1.040 182 V CA 3.037 65.337 62.300 0.000 0.000 1.149 182 V CB 0.838 32.668 31.823 0.012 0.000 0.914 182 V HN 2.413 nan 8.190 nan 0.000 0.487 183 G N 3.970 112.773 108.800 0.005 0.000 2.194 183 G HA2 -0.201 3.760 3.960 0.002 0.000 0.236 183 G HA3 -0.201 3.760 3.960 0.002 0.000 0.236 183 G C 0.292 175.196 174.900 0.006 0.000 0.987 183 G CA 0.166 45.269 45.100 0.005 0.000 0.635 183 G HN 1.077 nan 8.290 nan 0.000 0.520 184 T N 0.456 115.007 114.554 -0.005 0.000 2.824 184 T HA 0.511 4.862 4.350 0.002 0.000 0.280 184 T C -0.595 174.114 174.700 0.014 0.000 0.995 184 T CA -0.365 61.730 62.100 -0.008 0.000 1.009 184 T CB 1.793 70.623 68.868 -0.063 0.000 0.955 184 T HN 0.347 nan 8.240 nan 0.000 0.452 185 Y N 3.423 123.683 120.300 -0.066 0.000 2.359 185 Y HA 0.392 4.943 4.550 0.002 0.000 0.334 185 Y C 0.412 176.271 175.900 -0.069 0.000 1.058 185 Y CA -0.016 58.057 58.100 -0.045 0.000 1.244 185 Y CB 0.364 38.814 38.460 -0.017 0.000 1.187 185 Y HN 0.520 nan 8.280 nan 0.000 0.510 186 K N 5.151 125.143 120.400 -0.680 0.000 2.303 186 K HA 0.514 4.835 4.320 0.002 0.000 0.233 186 K C -1.757 174.505 176.600 -0.563 0.000 1.046 186 K CA -0.910 54.968 56.287 -0.681 0.000 0.895 186 K CB 1.924 33.873 32.500 -0.918 0.000 1.220 186 K HN 0.660 nan 8.250 nan 0.000 0.470 187 Y N -1.832 118.199 120.300 -0.449 0.000 2.609 187 Y HA 0.555 5.106 4.550 0.002 0.000 0.336 187 Y C -1.663 174.174 175.900 -0.105 0.000 1.129 187 Y CA -1.564 56.407 58.100 -0.215 0.000 1.040 187 Y CB 0.653 39.013 38.460 -0.166 0.000 1.310 187 Y HN 0.310 nan 8.280 nan 0.000 0.460 188 L N 2.861 124.187 121.223 0.171 0.000 2.289 188 L HA 0.562 4.903 4.340 0.002 0.000 0.285 188 L C -1.097 175.867 176.870 0.157 0.000 1.049 188 L CA -0.048 54.832 54.840 0.067 0.000 0.804 188 L CB 1.057 43.134 42.059 0.030 0.000 1.195 188 L HN 0.785 nan 8.230 nan 0.000 0.428 189 D N 4.304 124.765 120.400 0.101 0.000 2.462 189 D HA 0.385 5.026 4.640 0.002 0.000 0.245 189 D C -1.516 174.834 176.300 0.083 0.000 1.122 189 D CA -0.101 53.984 54.000 0.141 0.000 0.864 189 D CB 1.525 42.433 40.800 0.180 0.000 1.098 189 D HN 0.382 nan 8.370 nan 0.000 0.541 190 V N 2.573 122.552 119.914 0.109 0.000 2.735 190 V HA 0.907 5.029 4.120 0.002 0.000 0.310 190 V C -1.228 174.971 176.094 0.176 0.000 1.061 190 V CA -0.489 61.889 62.300 0.130 0.000 0.913 190 V CB 1.612 33.517 31.823 0.136 0.000 1.005 190 V HN 0.721 nan 8.190 nan 0.000 0.428 191 A N 6.037 128.959 122.820 0.170 0.000 2.356 191 A HA 0.966 5.287 4.320 0.002 0.000 0.310 191 A C -1.346 176.374 177.584 0.227 0.000 1.075 191 A CA -0.443 51.678 52.037 0.140 0.000 0.746 191 A CB 1.311 20.346 19.000 0.057 0.000 1.221 191 A HN 1.630 nan 8.150 nan 0.000 0.443 192 Y N -0.595 119.718 120.300 0.021 0.000 2.689 192 Y HA 0.865 5.416 4.550 0.002 0.000 0.333 192 Y C -0.136 175.774 175.900 0.017 0.000 1.190 192 Y CA -0.611 57.501 58.100 0.020 0.000 1.063 192 Y CB 0.891 39.364 38.460 0.022 0.000 1.294 192 Y HN 0.787 nan 8.280 nan 0.000 0.466 193 T N -1.909 112.732 114.554 0.145 0.000 2.907 193 T HA 0.612 4.963 4.350 0.002 0.000 0.290 193 T C -1.381 173.410 174.700 0.151 0.000 1.066 193 T CA -0.815 61.315 62.100 0.049 0.000 1.012 193 T CB 1.275 70.164 68.868 0.035 0.000 1.184 193 T HN 0.884 nan 8.240 nan 0.000 0.522 194 c N 2.614 121.266 118.600 0.087 0.000 2.250 194 c HA 0.598 5.170 4.570 0.002 0.000 0.319 194 c C 0.036 174.161 174.090 0.058 0.000 1.124 194 c CA -0.724 55.662 56.329 0.096 0.000 1.527 194 c CB -1.286 41.274 42.510 0.085 0.000 2.001 194 c HN 0.834 nan 8.230 nan 0.000 0.435 195 D N 0.000 120.434 120.400 0.057 0.000 6.856 195 D HA 0.000 4.641 4.640 0.002 0.000 0.175 195 D CA 0.000 54.024 54.000 0.039 0.000 0.868 195 D CB 0.000 40.823 40.800 0.039 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683