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 1rl2_1_A DATA FIRST_RESID 60 DATA SEQUENCE QYRIIDFKRD KDGIPGRVAT IEYDPNRSAN IALINYADGE KRYIIAPKNL DATA SEQUENCE KVGXEIXSGP DADIKIGNAL PLENIPVGTL VHNIELKPGR GGQLVRAAGT DATA SEQUENCE SAQVLGKEGK YVIVRLASGE VRXILGKCRA TVGEVG 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 60 Q HA 0.000 nan 4.340 nan 0.000 0.214 60 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 60 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 60 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 61 Y N 0.676 120.594 120.300 -0.636 0.000 2.587 61 Y HA 0.446 4.998 4.550 0.003 0.000 0.337 61 Y C 1.372 176.979 175.900 -0.488 0.000 1.065 61 Y CA -1.266 56.518 58.100 -0.526 0.000 1.126 61 Y CB 1.216 39.505 38.460 -0.285 0.000 1.279 61 Y HN -0.060 nan 8.280 nan 0.000 0.489 62 R N 1.099 121.050 120.500 -0.914 0.000 2.080 62 R HA -0.070 4.278 4.340 0.012 0.000 0.236 62 R C -0.209 175.928 176.300 -0.272 0.000 1.137 62 R CA 1.317 57.050 56.100 -0.612 0.000 0.943 62 R CB -0.294 29.515 30.300 -0.819 0.000 0.846 62 R HN 0.305 nan 8.270 nan 0.000 0.431 63 I N 2.505 123.010 120.570 -0.109 0.000 2.312 63 I HA 0.176 4.353 4.170 0.012 0.000 0.291 63 I C -0.000 176.102 176.117 -0.025 0.000 1.031 63 I CA -1.046 60.238 61.300 -0.027 0.000 1.293 63 I CB 0.551 38.577 38.000 0.044 0.000 1.403 63 I HN 0.002 nan 8.210 nan 0.000 0.484 64 I N 5.073 125.558 120.570 -0.142 0.000 2.342 64 I HA 0.141 4.319 4.170 0.012 0.000 0.291 64 I C 0.430 176.256 176.117 -0.485 0.000 1.010 64 I CA -0.421 60.673 61.300 -0.344 0.000 1.308 64 I CB 0.831 38.452 38.000 -0.632 0.000 1.400 64 I HN 0.483 nan 8.210 nan 0.000 0.488 65 D N 5.737 125.944 120.400 -0.322 0.000 2.352 65 D HA 0.133 4.781 4.640 0.012 0.000 0.245 65 D C 0.189 176.306 176.300 -0.305 0.000 1.224 65 D CA 0.079 53.953 54.000 -0.209 0.000 0.879 65 D CB 0.295 41.067 40.800 -0.047 0.000 1.057 65 D HN 0.257 nan 8.370 nan 0.000 0.491 66 F N 2.348 122.326 119.950 0.047 0.000 2.695 66 F HA 0.276 4.809 4.527 0.010 0.000 0.303 66 F C 2.077 177.888 175.800 0.019 0.000 1.091 66 F CA -0.182 57.838 58.000 0.034 0.000 1.300 66 F CB 0.303 39.320 39.000 0.028 0.000 1.071 66 F HN 0.295 nan 8.300 nan 0.000 0.578 67 K N -0.112 120.373 120.400 0.142 0.000 2.166 67 K HA 0.072 4.400 4.320 0.012 0.000 0.201 67 K C 0.342 176.973 176.600 0.051 0.000 1.052 67 K CA 0.110 56.447 56.287 0.084 0.000 0.969 67 K CB 0.237 32.768 32.500 0.053 0.000 0.761 67 K HN -0.206 nan 8.250 nan 0.000 0.459 68 R N 2.265 122.790 120.500 0.041 0.000 3.188 68 R HA -0.131 4.216 4.340 0.012 0.000 0.247 68 R C -0.742 175.565 176.300 0.012 0.000 0.918 68 R CA 1.124 57.245 56.100 0.036 0.000 0.629 68 R CB -2.212 28.116 30.300 0.045 0.000 1.087 68 R HN 0.562 nan 8.270 nan 0.000 0.462 69 D N -1.390 118.999 120.400 -0.018 0.000 2.501 69 D HA 0.046 4.694 4.640 0.012 0.000 0.226 69 D C 0.185 176.437 176.300 -0.079 0.000 1.198 69 D CA -0.288 53.691 54.000 -0.036 0.000 0.830 69 D CB 0.321 41.104 40.800 -0.028 0.000 1.014 69 D HN 0.166 nan 8.370 nan 0.000 0.496 70 K N 1.350 121.673 120.400 -0.127 0.000 3.001 70 K HA 0.092 4.419 4.320 0.012 0.000 0.257 70 K C -0.618 175.925 176.600 -0.095 0.000 1.290 70 K CA -0.533 55.625 56.287 -0.215 0.000 1.252 70 K CB 0.178 32.327 32.500 -0.584 0.000 1.656 70 K HN 0.069 nan 8.250 nan 0.000 0.351 71 D N 0.561 120.933 120.400 -0.048 0.000 2.488 71 D HA -0.007 4.640 4.640 0.012 0.000 0.238 71 D C 1.472 177.769 176.300 -0.005 0.000 1.138 71 D CA 1.167 55.160 54.000 -0.012 0.000 0.873 71 D CB 0.893 41.686 40.800 -0.012 0.000 1.183 71 D HN 0.572 nan 8.370 nan 0.000 0.458 72 G N 1.834 110.644 108.800 0.016 0.000 2.304 72 G HA2 -0.305 3.662 3.960 0.012 0.000 0.252 72 G HA3 -0.305 3.662 3.960 0.012 0.000 0.252 72 G C 0.475 175.397 174.900 0.036 0.000 1.014 72 G CA 0.021 45.132 45.100 0.019 0.000 0.619 72 G HN 0.545 nan 8.290 nan 0.000 0.525 73 I N 4.195 124.794 120.570 0.049 0.000 2.291 73 I HA 0.282 4.459 4.170 0.012 0.000 0.292 73 I C -1.542 174.704 176.117 0.214 0.000 1.064 73 I CA -2.070 59.288 61.300 0.095 0.000 1.269 73 I CB 1.101 39.123 38.000 0.038 0.000 1.418 73 I HN -0.021 nan 8.210 nan 0.000 0.485 74 P HA 0.121 nan 4.420 nan 0.000 0.268 74 P C -0.125 177.212 177.300 0.060 0.000 1.204 74 P CA 0.097 63.249 63.100 0.087 0.000 0.768 74 P CB 1.180 32.902 31.700 0.037 0.000 0.842 75 G N 2.064 110.793 108.800 -0.118 0.000 2.569 75 G HA2 0.641 4.608 3.960 0.012 0.000 0.300 75 G HA3 0.641 4.608 3.960 0.012 0.000 0.300 75 G C -1.395 173.345 174.900 -0.266 0.000 1.269 75 G CA -0.866 43.983 45.100 -0.418 0.000 0.959 75 G HN 0.588 nan 8.290 nan 0.000 0.478 76 R N 0.363 120.703 120.500 -0.267 0.000 2.621 76 R HA 0.507 4.855 4.340 0.012 0.000 0.292 76 R C -1.077 175.117 176.300 -0.176 0.000 0.969 76 R CA -0.593 55.406 56.100 -0.167 0.000 0.887 76 R CB 2.172 32.403 30.300 -0.114 0.000 1.180 76 R HN 0.320 nan 8.270 nan 0.000 0.450 77 V N 5.052 124.889 119.914 -0.127 0.000 2.403 77 V HA 0.077 4.204 4.120 0.012 0.000 0.265 77 V C 1.178 177.220 176.094 -0.088 0.000 1.034 77 V CA 0.618 62.853 62.300 -0.109 0.000 1.036 77 V CB 0.536 32.319 31.823 -0.066 0.000 1.032 77 V HN 1.019 nan 8.190 nan 0.000 0.478 78 A N 4.857 127.614 122.820 -0.104 0.000 1.903 78 A HA 0.201 4.529 4.320 0.012 0.000 0.213 78 A C 1.149 178.708 177.584 -0.042 0.000 1.185 78 A CA 1.349 53.339 52.037 -0.078 0.000 0.628 78 A CB 0.058 18.997 19.000 -0.100 0.000 0.830 78 A HN 0.840 nan 8.150 nan 0.000 0.446 79 T N -3.506 111.029 114.554 -0.031 0.000 2.821 79 T HA 0.673 5.030 4.350 0.012 0.000 0.306 79 T C -1.059 173.664 174.700 0.037 0.000 1.313 79 T CA -0.545 61.563 62.100 0.013 0.000 1.012 79 T CB 1.325 70.219 68.868 0.043 0.000 1.298 79 T HN 0.201 nan 8.240 nan 0.000 0.502 80 I N 1.728 122.330 120.570 0.054 0.000 2.500 80 I HA 0.436 4.613 4.170 0.012 0.000 0.286 80 I C -0.671 175.498 176.117 0.087 0.000 1.063 80 I CA -0.694 60.648 61.300 0.071 0.000 1.062 80 I CB 1.878 39.910 38.000 0.053 0.000 1.223 80 I HN 0.859 nan 8.210 nan 0.000 0.435 81 E N 5.658 125.921 120.200 0.105 0.000 2.340 81 E HA 0.353 4.710 4.350 0.012 0.000 0.273 81 E C -1.651 175.016 176.600 0.112 0.000 0.891 81 E CA -0.947 55.519 56.400 0.109 0.000 0.757 81 E CB 2.690 32.447 29.700 0.096 0.000 1.231 81 E HN 0.433 nan 8.360 nan 0.000 0.439 82 Y N 1.856 122.168 120.300 0.021 0.000 2.336 82 Y HA 0.200 4.758 4.550 0.014 0.000 0.335 82 Y C -0.655 175.246 175.900 0.002 0.000 1.046 82 Y CA -0.226 57.881 58.100 0.012 0.000 1.198 82 Y CB 1.088 39.553 38.460 0.009 0.000 1.182 82 Y HN 0.545 nan 8.280 nan 0.000 0.502 83 D N 9.166 129.135 120.400 -0.717 0.000 2.460 83 D HA 0.241 4.888 4.640 0.012 0.000 0.232 83 D C -1.909 173.950 176.300 -0.736 0.000 1.079 83 D CA -2.589 51.102 54.000 -0.514 0.000 0.864 83 D CB 1.679 42.289 40.800 -0.317 0.000 1.048 83 D HN 0.356 nan 8.370 nan 0.000 0.523 84 P HA -0.170 nan 4.420 nan 0.000 0.216 84 P C 1.165 178.391 177.300 -0.123 0.000 1.150 84 P CA 0.792 63.807 63.100 -0.142 0.000 0.837 84 P CB 0.365 32.122 31.700 0.095 0.000 0.786 85 N N -0.110 118.512 118.700 -0.130 0.000 2.348 85 N HA -0.122 4.625 4.740 0.012 0.000 0.185 85 N C 1.526 176.978 175.510 -0.097 0.000 1.019 85 N CA 0.686 53.680 53.050 -0.092 0.000 0.880 85 N CB 0.077 38.507 38.487 -0.094 0.000 0.965 85 N HN 0.146 nan 8.380 nan 0.000 0.437 86 R N -0.101 120.306 120.500 -0.155 0.000 2.476 86 R HA 0.077 4.425 4.340 0.012 0.000 0.276 86 R C 0.159 176.389 176.300 -0.117 0.000 0.941 86 R CA 0.371 56.404 56.100 -0.112 0.000 1.088 86 R CB 0.581 30.820 30.300 -0.103 0.000 1.216 86 R HN 0.130 nan 8.270 nan 0.000 0.533 87 S N -0.105 115.490 115.700 -0.175 0.000 3.447 87 S HA -0.224 4.254 4.470 0.012 0.000 0.371 87 S C -0.145 174.447 174.600 -0.013 0.000 0.951 87 S CA 0.389 58.571 58.200 -0.030 0.000 1.269 87 S CB -1.568 61.688 63.200 0.092 0.000 0.919 87 S HN 0.530 nan 8.310 nan 0.000 0.516 88 A N 0.496 123.159 122.820 -0.261 0.000 2.597 88 A HA 0.705 5.032 4.320 0.012 0.000 0.292 88 A C -0.840 176.679 177.584 -0.108 0.000 1.057 88 A CA -0.937 51.069 52.037 -0.052 0.000 0.674 88 A CB 0.547 19.540 19.000 -0.012 0.000 1.278 88 A HN 0.304 nan 8.150 nan 0.000 0.416 89 N N 0.798 119.538 118.700 0.066 0.000 2.518 89 N HA 0.640 5.387 4.740 0.012 0.000 0.283 89 N C -0.425 175.111 175.510 0.043 0.000 1.119 89 N CA 0.027 53.124 53.050 0.079 0.000 0.983 89 N CB 1.212 39.771 38.487 0.120 0.000 1.139 89 N HN 0.787 nan 8.380 nan 0.000 0.465 90 I N -1.949 118.650 120.570 0.049 0.000 2.545 90 I HA 0.802 4.980 4.170 0.012 0.000 0.292 90 I C -0.792 175.421 176.117 0.160 0.000 1.040 90 I CA -1.225 60.127 61.300 0.086 0.000 1.068 90 I CB 2.138 40.162 38.000 0.040 0.000 1.251 90 I HN 0.320 nan 8.210 nan 0.000 0.424 91 A N 5.887 128.802 122.820 0.158 0.000 2.330 91 A HA 0.726 5.053 4.320 0.012 0.000 0.327 91 A C -0.926 176.660 177.584 0.005 0.000 1.155 91 A CA -0.638 51.457 52.037 0.097 0.000 0.803 91 A CB 1.489 20.504 19.000 0.024 0.000 1.208 91 A HN 0.818 nan 8.150 nan 0.000 0.477 92 L N 4.091 125.217 121.223 -0.161 0.000 2.281 92 L HA 0.508 4.855 4.340 0.012 0.000 0.285 92 L C -0.889 175.777 176.870 -0.340 0.000 1.074 92 L CA -0.072 54.420 54.840 -0.580 0.000 0.817 92 L CB 0.363 42.100 42.059 -0.536 0.000 1.168 92 L HN 0.496 nan 8.230 nan 0.000 0.434 93 I N 4.891 125.248 120.570 -0.356 0.000 2.354 93 I HA 0.353 4.530 4.170 0.012 0.000 0.292 93 I C -0.427 175.479 176.117 -0.352 0.000 0.989 93 I CA -0.479 60.604 61.300 -0.361 0.000 1.188 93 I CB 1.189 38.916 38.000 -0.456 0.000 1.342 93 I HN 0.587 nan 8.210 nan 0.000 0.457 94 N N 6.511 125.025 118.700 -0.310 0.000 2.457 94 N HA 0.303 5.050 4.740 0.012 0.000 0.250 94 N C -0.772 174.616 175.510 -0.203 0.000 0.982 94 N CA -0.308 52.634 53.050 -0.180 0.000 0.941 94 N CB 1.041 39.458 38.487 -0.117 0.000 1.120 94 N HN 0.332 nan 8.380 nan 0.000 0.505 95 Y N 0.313 120.579 120.300 -0.056 0.000 2.307 95 Y HA 0.252 4.809 4.550 0.012 0.000 0.324 95 Y C 1.590 177.471 175.900 -0.033 0.000 1.238 95 Y CA -0.578 57.498 58.100 -0.040 0.000 1.280 95 Y CB 0.914 39.352 38.460 -0.037 0.000 1.248 95 Y HN 0.587 nan 8.280 nan 0.000 0.508 96 A N 0.807 123.713 122.820 0.142 0.000 2.131 96 A HA -0.197 4.130 4.320 0.012 0.000 0.220 96 A C 1.289 178.908 177.584 0.058 0.000 1.158 96 A CA 1.747 53.826 52.037 0.070 0.000 0.665 96 A CB -0.773 18.259 19.000 0.054 0.000 0.795 96 A HN 0.835 nan 8.150 nan 0.000 0.460 97 D N -2.841 117.604 120.400 0.074 0.000 2.325 97 D HA 0.325 4.973 4.640 0.012 0.000 0.225 97 D C 1.111 177.429 176.300 0.030 0.000 1.096 97 D CA 0.713 54.733 54.000 0.034 0.000 0.844 97 D CB -0.458 40.347 40.800 0.007 0.000 0.925 97 D HN 0.624 nan 8.370 nan 0.000 0.513 98 G N 0.159 108.988 108.800 0.048 0.000 2.225 98 G HA2 -0.328 3.640 3.960 0.012 0.000 0.254 98 G HA3 -0.328 3.640 3.960 0.012 0.000 0.254 98 G C 0.090 175.015 174.900 0.041 0.000 0.988 98 G CA 0.159 45.278 45.100 0.032 0.000 0.625 98 G HN 0.578 nan 8.290 nan 0.000 0.527 99 E N 0.888 121.127 120.200 0.065 0.000 2.366 99 E HA 0.544 4.901 4.350 0.012 0.000 0.266 99 E C 0.092 176.778 176.600 0.144 0.000 1.051 99 E CA -0.250 56.188 56.400 0.063 0.000 0.884 99 E CB 0.346 30.041 29.700 -0.009 0.000 1.006 99 E HN 0.342 nan 8.360 nan 0.000 0.417 100 K N 3.332 123.781 120.400 0.082 0.000 2.270 100 K HA 0.534 4.861 4.320 0.012 0.000 0.255 100 K C -0.631 176.000 176.600 0.052 0.000 0.936 100 K CA -0.684 55.629 56.287 0.044 0.000 0.809 100 K CB 1.940 34.412 32.500 -0.046 0.000 1.131 100 K HN 0.424 nan 8.250 nan 0.000 0.427 101 R N 1.519 122.031 120.500 0.020 0.000 2.739 101 R HA 0.372 4.720 4.340 0.012 0.000 0.271 101 R C -1.391 174.830 176.300 -0.132 0.000 1.010 101 R CA -0.978 55.148 56.100 0.042 0.000 0.897 101 R CB 1.334 31.734 30.300 0.167 0.000 1.236 101 R HN 0.447 nan 8.270 nan 0.000 0.466 102 Y N 1.411 121.723 120.300 0.020 0.000 2.446 102 Y HA 0.615 5.171 4.550 0.011 0.000 0.338 102 Y C 0.462 176.319 175.900 -0.072 0.000 1.055 102 Y CA -0.699 57.389 58.100 -0.019 0.000 1.101 102 Y CB 1.683 40.132 38.460 -0.018 0.000 1.221 102 Y HN 0.453 nan 8.280 nan 0.000 0.460 103 I N -0.571 120.052 120.570 0.089 0.000 3.174 103 I HA 0.548 4.726 4.170 0.012 0.000 0.313 103 I C -1.232 174.908 176.117 0.038 0.000 1.155 103 I CA -1.347 59.952 61.300 -0.002 0.000 0.977 103 I CB 1.936 39.949 38.000 0.021 0.000 1.248 103 I HN 0.235 nan 8.210 nan 0.000 0.453 104 I N 2.731 123.328 120.570 0.045 0.000 2.556 104 I HA 0.273 4.450 4.170 0.012 0.000 0.284 104 I C 0.806 176.988 176.117 0.108 0.000 1.114 104 I CA 0.083 61.443 61.300 0.099 0.000 1.418 104 I CB 0.951 39.064 38.000 0.188 0.000 1.394 104 I HN 0.759 nan 8.210 nan 0.000 0.552 105 A N 9.227 132.095 122.820 0.079 0.000 2.302 105 A HA 0.601 4.928 4.320 0.012 0.000 0.295 105 A C -2.221 175.388 177.584 0.041 0.000 1.235 105 A CA -1.142 50.935 52.037 0.066 0.000 0.876 105 A CB -0.269 18.767 19.000 0.060 0.000 1.133 105 A HN 0.463 nan 8.150 nan 0.000 0.533 106 P HA 0.147 nan 4.420 nan 0.000 0.274 106 P C -0.176 177.116 177.300 -0.014 0.000 1.256 106 P CA -0.589 62.488 63.100 -0.039 0.000 0.795 106 P CB 0.485 32.200 31.700 0.025 0.000 1.038 107 K N 2.004 122.383 120.400 -0.035 0.000 2.484 107 K HA -0.061 4.266 4.320 0.012 0.000 0.280 107 K C 0.245 176.847 176.600 0.004 0.000 1.013 107 K CA 0.385 56.666 56.287 -0.011 0.000 1.029 107 K CB -0.349 32.140 32.500 -0.019 0.000 0.902 107 K HN 0.415 nan 8.250 nan 0.000 0.481 108 N N 0.543 119.248 118.700 0.009 0.000 2.936 108 N HA -0.240 4.507 4.740 0.012 0.000 0.236 108 N C -0.290 175.229 175.510 0.014 0.000 0.930 108 N CA 0.826 53.883 53.050 0.011 0.000 0.966 108 N CB -1.250 37.243 38.487 0.010 0.000 1.090 108 N HN 0.450 nan 8.380 nan 0.000 0.592 109 L N 1.541 122.776 121.223 0.019 0.000 2.461 109 L HA 0.229 4.576 4.340 0.012 0.000 0.272 109 L C 0.413 177.290 176.870 0.013 0.000 1.197 109 L CA 0.832 55.683 54.840 0.019 0.000 0.836 109 L CB 0.433 42.508 42.059 0.026 0.000 1.105 109 L HN 0.028 nan 8.230 nan 0.000 0.477 110 K N 2.933 123.336 120.400 0.005 0.000 2.508 110 K HA 0.440 4.767 4.320 0.012 0.000 0.260 110 K C -1.364 175.232 176.600 -0.007 0.000 0.949 110 K CA -1.128 55.160 56.287 0.002 0.000 0.834 110 K CB 2.035 34.536 32.500 0.002 0.000 1.365 110 K HN 0.319 nan 8.250 nan 0.000 0.437 111 V N 2.047 121.958 119.914 -0.006 0.000 2.617 111 V HA 0.234 4.361 4.120 0.012 0.000 0.304 111 V C 0.820 176.902 176.094 -0.020 0.000 1.040 111 V CA 1.643 63.934 62.300 -0.015 0.000 1.149 111 V CB 0.025 31.843 31.823 -0.008 0.000 0.914 111 V HN 1.037 nan 8.190 nan 0.000 0.487 118 G N 0.996 109.804 108.800 0.014 0.000 2.541 118 G HA2 0.185 4.152 3.960 0.012 0.000 0.686 118 G HA3 0.185 4.152 3.960 0.012 0.000 0.686 118 G C -2.749 172.154 174.900 0.005 0.000 1.286 118 G CA -0.145 44.959 45.100 0.007 0.000 0.894 118 G HN 0.718 nan 8.290 nan 0.000 0.575 119 P HA 0.046 nan 4.420 nan 0.000 0.219 119 P C 0.907 178.209 177.300 0.003 0.000 1.146 119 P CA 1.628 64.728 63.100 0.000 0.000 0.808 119 P CB 0.106 31.804 31.700 -0.003 0.000 0.779 120 D N -1.271 119.132 120.400 0.005 0.000 2.339 120 D HA 0.143 4.790 4.640 0.012 0.000 0.217 120 D C 0.838 177.144 176.300 0.010 0.000 1.050 120 D CA 0.104 54.108 54.000 0.007 0.000 0.856 120 D CB 0.003 40.807 40.800 0.007 0.000 0.922 120 D HN 0.100 nan 8.370 nan 0.000 0.518 121 A N 1.833 124.660 122.820 0.012 0.000 2.386 121 A HA 0.234 4.562 4.320 0.012 0.000 0.248 121 A C 0.422 178.014 177.584 0.013 0.000 1.082 121 A CA -0.527 51.520 52.037 0.015 0.000 0.789 121 A CB 0.501 19.513 19.000 0.020 0.000 1.025 121 A HN 0.001 nan 8.150 nan 0.000 0.490 122 D N 0.587 120.994 120.400 0.012 0.000 2.383 122 D HA 0.225 4.873 4.640 0.012 0.000 0.248 122 D C -0.148 176.160 176.300 0.013 0.000 1.170 122 D CA -0.585 53.422 54.000 0.011 0.000 0.977 122 D CB 0.308 41.114 40.800 0.010 0.000 1.120 122 D HN 0.163 nan 8.370 nan 0.000 0.481 123 I N 0.631 121.209 120.570 0.014 0.000 2.260 123 I HA 0.142 4.319 4.170 0.012 0.000 0.297 123 I C 0.441 176.570 176.117 0.020 0.000 1.143 123 I CA -0.188 61.122 61.300 0.017 0.000 1.271 123 I CB -1.536 36.474 38.000 0.016 0.000 1.461 123 I HN 0.419 nan 8.210 nan 0.000 0.530 124 K N 6.095 126.509 120.400 0.023 0.000 2.527 124 K HA 0.575 4.902 4.320 0.012 0.000 0.260 124 K C -0.231 176.391 176.600 0.036 0.000 0.937 124 K CA -0.964 55.338 56.287 0.025 0.000 0.826 124 K CB 2.488 34.999 32.500 0.018 0.000 1.359 124 K HN 0.347 nan 8.250 nan 0.000 0.434 125 I N -0.413 120.184 120.570 0.045 0.000 2.919 125 I HA 0.173 4.351 4.170 0.012 0.000 0.303 125 I C 0.808 176.966 176.117 0.069 0.000 1.221 125 I CA 1.453 62.795 61.300 0.071 0.000 1.444 125 I CB -0.077 37.962 38.000 0.065 0.000 1.331 125 I HN 1.059 nan 8.210 nan 0.000 0.572 126 G N 3.854 112.716 108.800 0.103 0.000 2.234 126 G HA2 -0.267 3.701 3.960 0.012 0.000 0.235 126 G HA3 -0.267 3.701 3.960 0.012 0.000 0.235 126 G C 0.093 175.021 174.900 0.047 0.000 0.997 126 G CA 0.102 45.252 45.100 0.083 0.000 0.623 126 G HN 0.761 nan 8.290 nan 0.000 0.514 127 N N 1.376 120.097 118.700 0.035 0.000 2.529 127 N HA 0.645 5.392 4.740 0.012 0.000 0.278 127 N C 0.142 175.656 175.510 0.006 0.000 1.146 127 N CA 0.832 53.896 53.050 0.023 0.000 0.980 127 N CB 1.443 39.943 38.487 0.021 0.000 1.124 127 N HN 0.880 nan 8.380 nan 0.000 0.458 128 A N 1.924 124.750 122.820 0.010 0.000 2.318 128 A HA 0.774 5.102 4.320 0.012 0.000 0.317 128 A C -1.193 176.391 177.584 0.000 0.000 1.159 128 A CA -0.425 51.607 52.037 -0.007 0.000 0.799 128 A CB 0.260 19.260 19.000 0.001 0.000 1.194 128 A HN 0.487 nan 8.150 nan 0.000 0.479 129 L N 1.671 122.889 121.223 -0.008 0.000 2.469 129 L HA 0.581 4.928 4.340 0.012 0.000 0.256 129 L C -2.804 174.061 176.870 -0.007 0.000 1.006 129 L CA -1.872 52.966 54.840 -0.003 0.000 0.832 129 L CB 1.452 43.511 42.059 0.001 0.000 1.421 129 L HN 0.299 nan 8.230 nan 0.000 0.410 130 P HA 0.189 nan 4.420 nan 0.000 0.266 130 P C 0.912 178.208 177.300 -0.007 0.000 1.195 130 P CA -0.053 63.041 63.100 -0.010 0.000 0.768 130 P CB 0.567 32.259 31.700 -0.013 0.000 0.838 131 L N 2.667 123.886 121.223 -0.006 0.000 2.081 131 L HA -0.262 4.086 4.340 0.012 0.000 0.212 131 L C 2.294 179.166 176.870 0.004 0.000 1.080 131 L CA 1.796 56.637 54.840 0.002 0.000 0.754 131 L CB -0.796 41.268 42.059 0.009 0.000 0.893 131 L HN 0.534 nan 8.230 nan 0.000 0.433 132 E N -0.147 120.051 120.200 -0.004 0.000 2.209 132 E HA -0.258 4.099 4.350 0.012 0.000 0.196 132 E C 1.220 177.821 176.600 0.001 0.000 0.993 132 E CA 1.832 58.231 56.400 -0.003 0.000 0.819 132 E CB -0.524 29.167 29.700 -0.016 0.000 0.745 132 E HN 0.630 nan 8.360 nan 0.000 0.477 133 N N 0.248 118.948 118.700 -0.000 0.000 2.336 133 N HA 0.199 4.946 4.740 0.012 0.000 0.189 133 N C -0.350 175.164 175.510 0.006 0.000 1.113 133 N CA -0.105 52.946 53.050 0.002 0.000 0.858 133 N CB 0.390 38.877 38.487 0.000 0.000 0.970 133 N HN 0.137 nan 8.380 nan 0.000 0.471 134 I N 1.444 122.019 120.570 0.008 0.000 2.336 134 I HA 0.293 4.470 4.170 0.012 0.000 0.292 134 I C -2.293 173.832 176.117 0.014 0.000 0.991 134 I CA -2.390 58.917 61.300 0.011 0.000 1.227 134 I CB 1.421 39.428 38.000 0.011 0.000 1.366 134 I HN -0.310 nan 8.210 nan 0.000 0.466 135 P HA 0.008 nan 4.420 nan 0.000 0.266 135 P C -0.292 177.019 177.300 0.018 0.000 1.195 135 P CA -0.157 62.952 63.100 0.016 0.000 0.768 135 P CB 0.453 32.162 31.700 0.015 0.000 0.838 136 V N 3.412 123.337 119.914 0.018 0.000 2.694 136 V HA 0.195 4.322 4.120 0.012 0.000 0.306 136 V C 1.672 177.777 176.094 0.018 0.000 1.054 136 V CA 2.223 64.534 62.300 0.019 0.000 1.161 136 V CB -0.225 31.608 31.823 0.017 0.000 0.916 136 V HN 1.045 nan 8.190 nan 0.000 0.490 137 G N 3.638 112.450 108.800 0.020 0.000 2.213 137 G HA2 -0.228 3.739 3.960 0.012 0.000 0.236 137 G HA3 -0.228 3.739 3.960 0.012 0.000 0.236 137 G C 0.336 175.250 174.900 0.024 0.000 0.991 137 G CA 0.064 45.176 45.100 0.020 0.000 0.629 137 G HN 0.776 nan 8.290 nan 0.000 0.517 138 T N 2.092 116.662 114.554 0.026 0.000 2.919 138 T HA 0.524 4.882 4.350 0.012 0.000 0.302 138 T C 0.695 175.419 174.700 0.040 0.000 1.031 138 T CA 0.041 62.160 62.100 0.032 0.000 1.127 138 T CB 1.402 70.288 68.868 0.030 0.000 0.952 138 T HN 0.338 nan 8.240 nan 0.000 0.540 139 L N 3.681 124.935 121.223 0.050 0.000 2.305 139 L HA 0.630 4.978 4.340 0.012 0.000 0.281 139 L C 0.213 177.142 176.870 0.099 0.000 1.085 139 L CA -0.693 54.187 54.840 0.066 0.000 0.813 139 L CB 0.901 42.997 42.059 0.062 0.000 1.157 139 L HN 0.471 nan 8.230 nan 0.000 0.436 140 V N -0.309 119.670 119.914 0.109 0.000 3.130 140 V HA 0.727 4.855 4.120 0.012 0.000 0.310 140 V C -0.873 175.333 176.094 0.186 0.000 1.158 140 V CA -0.598 61.775 62.300 0.121 0.000 1.029 140 V CB 2.020 33.867 31.823 0.039 0.000 1.057 140 V HN 0.899 nan 8.190 nan 0.000 0.436 141 H N 0.681 119.775 119.070 0.039 0.000 2.942 141 H HA 0.543 5.106 4.556 0.012 0.000 0.316 141 H C -0.146 175.214 175.328 0.054 0.000 1.323 141 H CA -0.297 55.776 56.048 0.042 0.000 1.144 141 H CB 1.177 30.968 29.762 0.049 0.000 1.866 141 H HN 0.950 nan 8.280 nan 0.000 0.545 142 N N -0.053 118.698 118.700 0.085 0.000 2.696 142 N HA -0.167 4.580 4.740 0.012 0.000 0.256 142 N C -1.239 174.265 175.510 -0.010 0.000 1.031 142 N CA 0.634 53.709 53.050 0.042 0.000 0.730 142 N CB -1.673 36.852 38.487 0.063 0.000 0.894 142 N HN 0.569 nan 8.380 nan 0.000 0.544 143 I N 0.475 121.046 120.570 0.002 0.000 2.352 143 I HA 0.137 4.314 4.170 0.012 0.000 0.290 143 I C 1.047 177.163 176.117 -0.002 0.000 1.036 143 I CA -0.442 60.856 61.300 -0.002 0.000 1.336 143 I CB 0.912 38.918 38.000 0.010 0.000 1.407 143 I HN 0.227 nan 8.210 nan 0.000 0.497 144 E N 5.067 125.267 120.200 0.000 0.000 2.338 144 E HA 0.195 4.553 4.350 0.012 0.000 0.272 144 E C 0.463 177.065 176.600 0.004 0.000 1.029 144 E CA -0.207 56.195 56.400 0.002 0.000 0.872 144 E CB 1.401 31.103 29.700 0.004 0.000 1.015 144 E HN 0.606 nan 8.360 nan 0.000 0.417 145 L N 2.492 123.717 121.223 0.003 0.000 2.357 145 L HA 0.136 4.483 4.340 0.012 0.000 0.211 145 L C 0.419 177.296 176.870 0.012 0.000 1.075 145 L CA 0.697 55.543 54.840 0.010 0.000 0.830 145 L CB 0.204 42.267 42.059 0.006 0.000 0.996 145 L HN 0.274 nan 8.230 nan 0.000 0.467 146 K N 0.342 120.745 120.400 0.005 0.000 2.545 146 K HA 0.312 4.640 4.320 0.012 0.000 0.252 146 K C -2.467 174.132 176.600 -0.002 0.000 0.948 146 K CA -1.937 54.352 56.287 0.003 0.000 0.827 146 K CB 1.914 34.416 32.500 0.004 0.000 1.128 146 K HN -0.323 nan 8.250 nan 0.000 0.429 147 P HA -0.189 nan 4.420 nan 0.000 0.220 147 P C 0.509 177.806 177.300 -0.006 0.000 1.000 147 P CA 1.384 64.477 63.100 -0.011 0.000 1.063 147 P CB -0.070 31.617 31.700 -0.022 0.000 1.023 148 G N 3.086 111.886 108.800 0.000 0.000 2.699 148 G HA2 -0.223 3.744 3.960 0.012 0.000 0.198 148 G HA3 -0.223 3.744 3.960 0.012 0.000 0.198 148 G C 1.199 176.105 174.900 0.011 0.000 1.033 148 G CA -0.149 44.954 45.100 0.004 0.000 0.728 148 G HN 0.476 nan 8.290 nan 0.000 0.484 149 R N 1.695 122.200 120.500 0.009 0.000 2.397 149 R HA 0.316 4.663 4.340 0.012 0.000 0.213 149 R C 1.573 177.883 176.300 0.018 0.000 1.102 149 R CA 1.578 57.684 56.100 0.010 0.000 1.040 149 R CB -0.652 29.650 30.300 0.003 0.000 0.844 149 R HN 1.698 nan 8.270 nan 0.000 0.478 150 G N -1.578 107.238 108.800 0.027 0.000 2.877 150 G HA2 -0.263 3.705 3.960 0.012 0.000 0.279 150 G HA3 -0.263 3.705 3.960 0.012 0.000 0.279 150 G C -0.023 174.895 174.900 0.029 0.000 1.431 150 G CA -0.683 44.447 45.100 0.050 0.000 0.883 150 G HN 0.459 nan 8.290 nan 0.000 0.547 151 G N -0.890 107.941 108.800 0.053 0.000 2.305 151 G HA2 0.429 4.397 3.960 0.012 0.000 0.243 151 G HA3 0.429 4.397 3.960 0.012 0.000 0.243 151 G C 0.651 175.501 174.900 -0.083 0.000 1.288 151 G CA 0.915 46.014 45.100 -0.000 0.000 0.901 151 G HN 0.845 nan 8.290 nan 0.000 0.516 152 Q N 1.080 120.840 119.800 -0.066 0.000 2.471 152 Q HA 0.229 4.576 4.340 0.012 0.000 0.259 152 Q C 0.655 176.611 176.000 -0.074 0.000 0.850 152 Q CA -0.004 55.750 55.803 -0.082 0.000 0.981 152 Q CB 0.581 29.292 28.738 -0.045 0.000 1.180 152 Q HN 0.462 nan 8.270 nan 0.000 0.571 153 L N 1.580 122.779 121.223 -0.040 0.000 2.307 153 L HA 0.269 4.616 4.340 0.012 0.000 0.282 153 L C 0.302 177.174 176.870 0.002 0.000 1.051 153 L CA -0.685 54.144 54.840 -0.019 0.000 0.804 153 L CB 1.960 44.020 42.059 0.001 0.000 1.197 153 L HN -0.026 nan 8.230 nan 0.000 0.431 154 V N 4.120 124.038 119.914 0.007 0.000 5.827 154 V HA -0.311 3.816 4.120 0.012 0.000 0.194 154 V C 1.432 177.575 176.094 0.082 0.000 0.697 154 V CA 1.081 63.406 62.300 0.042 0.000 0.531 154 V CB -0.865 31.000 31.823 0.071 0.000 0.266 154 V HN 0.988 nan 8.190 nan 0.000 0.447 155 R N 2.759 123.265 120.500 0.010 0.000 2.100 155 R HA 0.347 4.694 4.340 0.012 0.000 0.220 155 R C 1.657 178.074 176.300 0.195 0.000 1.091 155 R CA 1.311 57.424 56.100 0.021 0.000 0.986 155 R CB 0.060 30.127 30.300 -0.389 0.000 0.888 155 R HN 0.996 nan 8.270 nan 0.000 0.444 156 A N -0.512 122.375 122.820 0.112 0.000 2.733 156 A HA 0.580 4.908 4.320 0.012 0.000 0.232 156 A C -0.191 177.431 177.584 0.063 0.000 1.251 156 A CA 0.191 52.309 52.037 0.136 0.000 1.015 156 A CB 0.956 20.062 19.000 0.177 0.000 1.291 156 A HN 0.221 nan 8.150 nan 0.000 0.595 157 A N -1.522 121.321 122.820 0.038 0.000 2.604 157 A HA 0.828 5.155 4.320 0.012 0.000 0.295 157 A C 0.406 177.999 177.584 0.015 0.000 1.067 157 A CA 0.066 52.116 52.037 0.023 0.000 0.683 157 A CB 0.282 19.294 19.000 0.021 0.000 1.281 157 A HN 2.096 nan 8.150 nan 0.000 0.407 158 G N -0.463 108.344 108.800 0.012 0.000 2.460 158 G HA2 0.413 4.380 3.960 0.012 0.000 0.207 158 G HA3 0.413 4.380 3.960 0.012 0.000 0.207 158 G C -0.340 174.564 174.900 0.007 0.000 1.170 158 G CA 0.102 45.209 45.100 0.010 0.000 1.151 158 G HN 1.715 nan 8.290 nan 0.000 0.575 159 T N 0.895 115.456 114.554 0.012 0.000 2.886 159 T HA 0.669 5.026 4.350 0.012 0.000 0.292 159 T C 0.065 174.780 174.700 0.026 0.000 1.012 159 T CA 0.201 62.308 62.100 0.012 0.000 0.982 159 T CB 1.672 70.547 68.868 0.012 0.000 1.018 159 T HN 0.812 nan 8.240 nan 0.000 0.451 160 S N 2.089 117.806 115.700 0.028 0.000 2.568 160 S HA 0.505 4.982 4.470 0.012 0.000 0.282 160 S C 0.725 175.359 174.600 0.056 0.000 1.338 160 S CA -0.634 57.604 58.200 0.063 0.000 1.045 160 S CB 0.426 63.670 63.200 0.073 0.000 0.873 160 S HN 0.894 nan 8.310 nan 0.000 0.516 161 A N 2.225 125.086 122.820 0.067 0.000 2.259 161 A HA 0.559 4.886 4.320 0.012 0.000 0.278 161 A C -0.010 177.602 177.584 0.048 0.000 1.107 161 A CA -0.420 51.647 52.037 0.049 0.000 0.828 161 A CB 0.417 19.445 19.000 0.046 0.000 1.111 161 A HN 0.755 nan 8.150 nan 0.000 0.498 162 Q N 0.168 119.990 119.800 0.037 0.000 2.305 162 Q HA 0.527 4.874 4.340 0.012 0.000 0.271 162 Q C -1.718 174.300 176.000 0.029 0.000 1.046 162 Q CA -0.666 55.158 55.803 0.034 0.000 0.798 162 Q CB 1.911 30.666 28.738 0.028 0.000 1.286 162 Q HN 0.555 nan 8.270 nan 0.000 0.435 163 V N 6.115 126.047 119.914 0.029 0.000 2.521 163 V HA 0.014 4.141 4.120 0.012 0.000 0.286 163 V C 0.935 177.043 176.094 0.024 0.000 1.034 163 V CA 0.558 62.874 62.300 0.027 0.000 1.045 163 V CB 0.663 32.501 31.823 0.026 0.000 0.974 163 V HN 0.876 nan 8.190 nan 0.000 0.480 164 L N 3.766 125.003 121.223 0.023 0.000 2.500 164 L HA 0.524 4.871 4.340 0.012 0.000 0.219 164 L C 1.025 177.906 176.870 0.019 0.000 1.057 164 L CA 0.755 55.606 54.840 0.019 0.000 0.854 164 L CB 0.263 42.332 42.059 0.016 0.000 1.078 164 L HN 0.809 nan 8.230 nan 0.000 0.480 165 G N -0.080 108.734 108.800 0.023 0.000 2.601 165 G HA2 0.432 4.399 3.960 0.012 0.000 0.291 165 G HA3 0.432 4.399 3.960 0.012 0.000 0.291 165 G C -1.733 173.188 174.900 0.034 0.000 1.456 165 G CA -0.577 44.538 45.100 0.025 0.000 0.804 165 G HN -0.182 nan 8.290 nan 0.000 0.499 166 K N 0.343 120.764 120.400 0.035 0.000 2.426 166 K HA 0.528 4.856 4.320 0.012 0.000 0.254 166 K C -1.268 175.362 176.600 0.050 0.000 0.936 166 K CA -0.617 55.697 56.287 0.045 0.000 0.801 166 K CB 2.886 35.407 32.500 0.034 0.000 1.139 166 K HN 0.507 nan 8.250 nan 0.000 0.424 167 E N 1.767 122.013 120.200 0.076 0.000 2.281 167 E HA 0.343 4.701 4.350 0.012 0.000 0.266 167 E C 0.173 176.843 176.600 0.116 0.000 0.893 167 E CA -0.133 56.314 56.400 0.078 0.000 0.798 167 E CB 1.261 30.999 29.700 0.063 0.000 1.245 167 E HN 0.752 nan 8.360 nan 0.000 0.410 168 G N 4.841 113.689 108.800 0.079 0.000 2.629 168 G HA2 -0.426 3.541 3.960 0.012 0.000 0.313 168 G HA3 -0.426 3.541 3.960 0.012 0.000 0.313 168 G C 0.439 175.368 174.900 0.049 0.000 1.217 168 G CA 0.815 45.961 45.100 0.076 0.000 0.994 168 G HN 0.625 nan 8.290 nan 0.000 0.549 169 K N -0.022 120.394 120.400 0.027 0.000 2.577 169 K HA 0.570 4.897 4.320 0.012 0.000 0.210 169 K C -0.440 175.933 176.600 -0.378 0.000 1.048 169 K CA -0.274 55.916 56.287 -0.161 0.000 1.188 169 K CB 0.041 32.398 32.500 -0.239 0.000 0.910 169 K HN 0.536 nan 8.250 nan 0.000 0.483 170 Y N -0.773 119.528 120.300 0.002 0.000 2.588 170 Y HA 0.464 5.021 4.550 0.012 0.000 0.343 170 Y C -0.701 175.201 175.900 0.002 0.000 1.065 170 Y CA -1.231 56.870 58.100 0.002 0.000 1.038 170 Y CB 2.333 40.794 38.460 0.002 0.000 1.297 170 Y HN -0.266 nan 8.280 nan 0.000 0.467 171 V N 3.615 123.637 119.914 0.180 0.000 2.604 171 V HA 0.485 4.612 4.120 0.012 0.000 0.305 171 V C -0.580 175.573 176.094 0.099 0.000 1.043 171 V CA -0.878 61.483 62.300 0.102 0.000 0.888 171 V CB 2.012 33.871 31.823 0.059 0.000 0.995 171 V HN 0.530 nan 8.190 nan 0.000 0.429 172 I N 4.468 125.076 120.570 0.064 0.000 2.336 172 I HA 0.560 4.737 4.170 0.012 0.000 0.292 172 I C -0.618 175.519 176.117 0.034 0.000 0.991 172 I CA -0.612 60.713 61.300 0.042 0.000 1.227 172 I CB 1.734 39.749 38.000 0.024 0.000 1.366 172 I HN 0.230 nan 8.210 nan 0.000 0.466 173 V N 6.261 126.194 119.914 0.031 0.000 2.735 173 V HA 0.459 4.586 4.120 0.012 0.000 0.310 173 V C -0.191 175.916 176.094 0.021 0.000 1.061 173 V CA -0.824 61.492 62.300 0.028 0.000 0.913 173 V CB 2.252 34.094 31.823 0.031 0.000 1.005 173 V HN 0.686 nan 8.190 nan 0.000 0.428 174 R N 4.251 124.763 120.500 0.021 0.000 2.246 174 R HA 0.585 4.933 4.340 0.012 0.000 0.332 174 R C -0.803 175.509 176.300 0.019 0.000 0.974 174 R CA -0.523 55.587 56.100 0.017 0.000 0.837 174 R CB 0.561 30.869 30.300 0.015 0.000 1.145 174 R HN 0.709 nan 8.270 nan 0.000 0.467 175 L N 3.599 124.833 121.223 0.017 0.000 2.464 175 L HA 0.157 4.505 4.340 0.012 0.000 0.264 175 L C 1.798 178.677 176.870 0.016 0.000 1.199 175 L CA -0.045 54.806 54.840 0.019 0.000 0.818 175 L CB 0.646 42.714 42.059 0.015 0.000 1.102 175 L HN 0.834 nan 8.230 nan 0.000 0.473 176 A N 1.437 124.268 122.820 0.018 0.000 1.958 176 A HA -0.235 4.093 4.320 0.012 0.000 0.221 176 A C 2.275 179.865 177.584 0.010 0.000 1.178 176 A CA 2.316 54.361 52.037 0.015 0.000 0.642 176 A CB -0.862 18.147 19.000 0.015 0.000 0.816 176 A HN 0.921 nan 8.150 nan 0.000 0.453 177 S N -2.187 113.518 115.700 0.009 0.000 2.507 177 S HA 0.295 4.772 4.470 0.012 0.000 0.235 177 S C 1.557 176.160 174.600 0.005 0.000 0.988 177 S CA 1.295 59.499 58.200 0.006 0.000 0.944 177 S CB -0.328 62.875 63.200 0.005 0.000 0.762 177 S HN 2.007 nan 8.310 nan 0.000 0.526 178 G N 0.577 109.381 108.800 0.007 0.000 2.218 178 G HA2 -0.249 3.719 3.960 0.012 0.000 0.216 178 G HA3 -0.249 3.719 3.960 0.012 0.000 0.216 178 G C -0.146 174.756 174.900 0.005 0.000 0.994 178 G CA 0.036 45.139 45.100 0.006 0.000 0.637 178 G HN 0.665 nan 8.290 nan 0.000 0.505 179 E N 0.541 120.744 120.200 0.005 0.000 2.442 179 E HA 0.376 4.733 4.350 0.012 0.000 0.262 179 E C -0.217 176.386 176.600 0.005 0.000 1.004 179 E CA 0.079 56.481 56.400 0.003 0.000 0.928 179 E CB 0.677 30.379 29.700 0.004 0.000 0.937 179 E HN 0.162 nan 8.360 nan 0.000 0.446 180 V N 5.679 125.594 119.914 0.002 0.000 2.495 180 V HA 0.487 4.615 4.120 0.012 0.000 0.298 180 V C 0.120 176.214 176.094 -0.000 0.000 1.031 180 V CA -0.658 61.644 62.300 0.002 0.000 0.871 180 V CB 1.634 33.456 31.823 -0.002 0.000 0.988 180 V HN 0.688 nan 8.190 nan 0.000 0.432 184 L N 3.329 124.584 121.223 0.054 0.000 2.559 184 L HA 0.094 4.441 4.340 0.012 0.000 0.274 184 L C 1.671 178.483 176.870 -0.098 0.000 1.205 184 L CA 0.538 55.272 54.840 -0.177 0.000 0.907 184 L CB 0.574 42.529 42.059 -0.173 0.000 1.153 184 L HN 0.986 nan 8.230 nan 0.000 0.490 185 G N 3.000 111.725 108.800 -0.125 0.000 2.485 185 G HA2 -0.217 3.750 3.960 0.012 0.000 0.221 185 G HA3 -0.217 3.750 3.960 0.012 0.000 0.221 185 G C 1.505 176.373 174.900 -0.052 0.000 1.115 185 G CA 0.339 45.402 45.100 -0.061 0.000 0.751 185 G HN 0.553 nan 8.290 nan 0.000 0.567 186 K N -0.218 120.139 120.400 -0.072 0.000 2.365 186 K HA 0.033 4.361 4.320 0.012 0.000 0.199 186 K C 0.883 177.462 176.600 -0.034 0.000 1.045 186 K CA -0.103 56.154 56.287 -0.051 0.000 0.962 186 K CB -0.572 31.893 32.500 -0.059 0.000 0.759 186 K HN 0.273 nan 8.250 nan 0.000 0.469 187 C N 2.458 121.739 119.300 -0.031 0.000 2.637 187 C HA 0.180 4.648 4.460 0.012 0.000 0.418 187 C C 1.035 176.019 174.990 -0.010 0.000 1.319 187 C CA -0.696 58.313 59.018 -0.015 0.000 1.949 187 C CB -0.176 27.561 27.740 -0.005 0.000 2.639 187 C HN 0.309 nan 8.230 nan 0.000 0.594 188 R N 1.860 122.356 120.500 -0.007 0.000 2.528 188 R HA 0.697 5.045 4.340 0.012 0.000 0.271 188 R C -0.228 176.064 176.300 -0.014 0.000 1.056 188 R CA -0.166 55.929 56.100 -0.008 0.000 1.117 188 R CB 0.881 31.179 30.300 -0.003 0.000 1.085 188 R HN 0.848 nan 8.270 nan 0.000 0.530 189 A N 0.814 123.618 122.820 -0.027 0.000 2.594 189 A HA 0.503 4.830 4.320 0.012 0.000 0.295 189 A C -1.012 176.514 177.584 -0.098 0.000 1.071 189 A CA -0.681 51.323 52.037 -0.056 0.000 0.685 189 A CB 2.093 21.073 19.000 -0.034 0.000 1.285 189 A HN 0.539 nan 8.150 nan 0.000 0.405 190 T N 1.130 115.549 114.554 -0.224 0.000 2.824 190 T HA 0.514 4.872 4.350 0.012 0.000 0.280 190 T C -0.061 174.486 174.700 -0.254 0.000 0.995 190 T CA -0.330 61.597 62.100 -0.288 0.000 1.009 190 T CB 1.296 69.855 68.868 -0.516 0.000 0.955 190 T HN 0.571 nan 8.240 nan 0.000 0.452 191 V N 3.161 123.046 119.914 -0.049 0.000 2.614 191 V HA 0.667 4.794 4.120 0.012 0.000 0.291 191 V C 0.972 177.194 176.094 0.213 0.000 1.049 191 V CA 0.628 62.967 62.300 0.064 0.000 1.038 191 V CB 0.354 32.207 31.823 0.051 0.000 0.980 191 V HN 1.270 nan 8.190 nan 0.000 0.481 192 G N 4.526 113.474 108.800 0.248 0.000 2.354 192 G HA2 0.034 4.001 3.960 0.012 0.000 0.582 192 G HA3 0.034 4.001 3.960 0.012 0.000 0.582 192 G C -1.187 173.787 174.900 0.124 0.000 1.316 192 G CA -0.857 44.370 45.100 0.212 0.000 0.995 192 G HN 0.622 nan 8.290 nan 0.000 0.573 193 E N -0.800 119.366 120.200 -0.056 0.000 2.207 193 E HA 0.642 4.999 4.350 0.012 0.000 0.270 193 E C 0.796 177.236 176.600 -0.265 0.000 0.927 193 E CA -0.673 55.651 56.400 -0.127 0.000 0.799 193 E CB 2.565 32.238 29.700 -0.045 0.000 1.172 193 E HN 0.942 nan 8.360 nan 0.000 0.404 194 V N -0.360 119.403 119.914 -0.251 0.000 5.513 194 V HA 0.700 4.827 4.120 0.012 0.000 0.275 194 V C 0.970 177.021 176.094 -0.071 0.000 1.497 194 V CA -0.081 62.098 62.300 -0.202 0.000 0.708 194 V CB -0.638 31.073 31.823 -0.187 0.000 1.382 194 V HN 0.856 nan 8.190 nan 0.000 0.411 195 G N 0.000 108.782 108.800 -0.029 0.000 5.446 195 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 195 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 195 G CA 0.000 45.105 45.100 0.007 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925