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 2p3j_1_A DATA FIRST_RESID 64 DATA SEQUENCE VLDGPYQPTT FNPPVDYWML LAPTAAGVVV EGTNNTDAWL ATILVEPNVT DATA SEQUENCE SETRSYTLFG TQEQITIANA SQTQWKFIDV VKTTQNGSYS QYGPLQSTPK DATA SEQUENCE LYAVMKHNGK IYTYNGETPN VTTKYYSTTN YDSVNMTAFC DFYIIPREEE DATA SEQUENCE STCTEYINNG L 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 64 V HA 0.000 nan 4.120 nan 0.000 0.244 64 V C 0.000 176.202 176.094 0.180 0.000 1.182 64 V CA 0.000 62.382 62.300 0.137 0.000 1.235 64 V CB 0.000 31.884 31.823 0.102 0.000 1.184 65 L N 3.869 125.187 121.223 0.158 0.000 2.451 65 L HA 0.436 4.779 4.340 0.005 0.000 0.272 65 L C -0.383 176.602 176.870 0.190 0.000 1.258 65 L CA 0.735 55.669 54.840 0.157 0.000 1.132 65 L CB -0.905 41.179 42.059 0.041 0.000 1.361 65 L HN 0.585 nan 8.230 nan 0.000 0.438 66 D N 3.221 123.776 120.400 0.258 0.000 2.380 66 D HA 0.615 5.258 4.640 0.005 0.000 0.230 66 D C 0.257 176.685 176.300 0.213 0.000 1.154 66 D CA 0.722 54.859 54.000 0.228 0.000 0.859 66 D CB 0.653 41.623 40.800 0.283 0.000 1.045 66 D HN 0.650 nan 8.370 nan 0.000 0.495 67 G N 3.347 112.091 108.800 -0.095 0.000 2.352 67 G HA2 0.153 4.116 3.960 0.005 0.000 0.283 67 G HA3 0.153 4.116 3.960 0.005 0.000 0.283 67 G C -2.872 171.766 174.900 -0.437 0.000 1.308 67 G CA -0.858 43.885 45.100 -0.594 0.000 0.892 67 G HN 0.419 nan 8.290 nan 0.000 0.504 68 P HA 0.533 nan 4.420 nan 0.000 0.278 68 P C -1.434 175.277 177.300 -0.983 0.000 1.238 68 P CA -0.109 62.324 63.100 -1.111 0.000 0.794 68 P CB 0.755 31.940 31.700 -0.857 0.000 0.955 69 Y N -0.169 119.576 120.300 -0.925 0.000 2.387 69 Y HA 0.233 4.786 4.550 0.005 0.000 0.330 69 Y C 1.334 176.787 175.900 -0.744 0.000 1.133 69 Y CA -0.629 56.918 58.100 -0.920 0.000 1.152 69 Y CB 1.257 38.855 38.460 -1.436 0.000 1.215 69 Y HN 0.244 nan 8.280 nan 0.000 0.466 70 Q N 2.790 122.441 119.800 -0.249 0.000 2.368 70 Q HA 0.257 4.600 4.340 0.005 0.000 0.237 70 Q C -2.405 173.627 176.000 0.054 0.000 0.987 70 Q CA -1.961 53.783 55.803 -0.098 0.000 0.896 70 Q CB 0.386 29.086 28.738 -0.064 0.000 1.241 70 Q HN 0.357 nan 8.270 nan 0.000 0.485 71 P HA -0.006 nan 4.420 nan 0.000 0.262 71 P C -0.446 176.902 177.300 0.079 0.000 1.182 71 P CA 0.677 63.859 63.100 0.137 0.000 0.761 71 P CB 0.557 32.303 31.700 0.077 0.000 0.795 72 T N 1.250 115.845 114.554 0.068 0.000 2.733 72 T HA 0.396 4.749 4.350 0.005 0.000 0.312 72 T C -1.359 173.367 174.700 0.042 0.000 1.590 72 T CA -0.446 61.677 62.100 0.039 0.000 1.005 72 T CB 0.745 69.640 68.868 0.044 0.000 1.528 72 T HN 0.137 nan 8.240 nan 0.000 0.496 73 T N 3.094 117.684 114.554 0.059 0.000 2.794 73 T HA 0.777 5.130 4.350 0.005 0.000 0.280 73 T C -0.811 174.025 174.700 0.226 0.000 0.987 73 T CA -0.379 61.773 62.100 0.087 0.000 0.993 73 T CB -0.005 68.873 68.868 0.016 0.000 0.939 73 T HN 0.541 nan 8.240 nan 0.000 0.449 74 F N 0.818 120.708 119.950 -0.099 0.000 2.779 74 F HA 0.675 5.204 4.527 0.004 0.000 0.316 74 F C -1.344 174.395 175.800 -0.100 0.000 1.164 74 F CA -1.421 56.526 58.000 -0.088 0.000 0.924 74 F CB 1.451 40.402 39.000 -0.082 0.000 1.348 74 F HN 0.308 nan 8.300 nan 0.000 0.467 75 N N 2.427 120.953 118.700 -0.289 0.000 2.609 75 N HA 0.516 5.259 4.740 0.005 0.000 0.234 75 N C -3.032 172.200 175.510 -0.463 0.000 1.001 75 N CA -2.347 50.473 53.050 -0.384 0.000 0.926 75 N CB 0.892 39.274 38.487 -0.175 0.000 1.130 75 N HN 0.337 nan 8.380 nan 0.000 0.510 76 P HA 0.260 nan 4.420 nan 0.000 0.271 76 P C -2.603 174.573 177.300 -0.206 0.000 1.218 76 P CA -1.004 61.825 63.100 -0.452 0.000 0.780 76 P CB -0.022 31.397 31.700 -0.469 0.000 0.901 77 P HA -0.026 nan 4.420 nan 0.000 0.269 77 P C -0.143 177.174 177.300 0.027 0.000 1.215 77 P CA -0.095 62.957 63.100 -0.080 0.000 0.780 77 P CB 0.230 31.827 31.700 -0.171 0.000 0.898 78 V N -1.533 118.399 119.914 0.029 0.000 2.963 78 V HA 0.146 4.269 4.120 0.005 0.000 0.306 78 V C 0.301 176.510 176.094 0.192 0.000 1.077 78 V CA -0.034 62.318 62.300 0.087 0.000 1.124 78 V CB -0.791 31.077 31.823 0.075 0.000 0.987 78 V HN 0.630 nan 8.190 nan 0.000 0.487 79 D N 0.642 121.106 120.400 0.107 0.000 2.907 79 D HA -0.187 4.456 4.640 0.005 0.000 0.226 79 D C -0.828 175.363 176.300 -0.182 0.000 1.141 79 D CA 1.521 55.495 54.000 -0.043 0.000 0.779 79 D CB -1.748 39.053 40.800 0.002 0.000 1.095 79 D HN 0.822 nan 8.370 nan 0.000 0.430 80 Y N -1.124 119.107 120.300 -0.115 0.000 2.406 80 Y HA 0.446 5.000 4.550 0.005 0.000 0.340 80 Y C -0.004 175.856 175.900 -0.066 0.000 0.975 80 Y CA -1.049 57.036 58.100 -0.024 0.000 1.056 80 Y CB 0.999 39.501 38.460 0.070 0.000 1.210 80 Y HN -0.121 nan 8.280 nan 0.000 0.448 81 W N 5.139 126.559 121.300 0.199 0.000 2.287 81 W HA 0.413 5.076 4.660 0.005 0.000 0.313 81 W C 0.129 176.804 176.519 0.260 0.000 1.267 81 W CA -0.473 56.987 57.345 0.193 0.000 1.201 81 W CB 0.809 30.368 29.460 0.165 0.000 1.196 81 W HN 0.292 nan 8.180 nan 0.000 0.536 82 M N 5.968 125.852 119.600 0.472 0.000 2.069 82 M HA 0.277 4.760 4.480 0.005 0.000 0.349 82 M C -1.083 175.467 176.300 0.417 0.000 1.194 82 M CA -0.989 54.560 55.300 0.415 0.000 1.081 82 M CB 0.219 32.953 32.600 0.224 0.000 1.500 82 M HN 0.358 nan 8.290 nan 0.000 0.438 83 L N 7.148 128.640 121.223 0.450 0.000 2.261 83 L HA 0.463 4.806 4.340 0.005 0.000 0.289 83 L C -1.588 175.524 176.870 0.403 0.000 1.059 83 L CA 0.019 55.066 54.840 0.345 0.000 0.816 83 L CB 0.610 42.843 42.059 0.289 0.000 1.191 83 L HN 0.689 nan 8.230 nan 0.000 0.431 84 L N 5.617 127.024 121.223 0.306 0.000 2.307 84 L HA 0.697 5.040 4.340 0.005 0.000 0.282 84 L C 0.415 177.438 176.870 0.256 0.000 1.051 84 L CA -0.253 54.777 54.840 0.316 0.000 0.804 84 L CB 1.554 43.791 42.059 0.296 0.000 1.197 84 L HN 0.767 nan 8.230 nan 0.000 0.431 85 A N 4.188 127.159 122.820 0.251 0.000 3.064 85 A HA 0.552 4.875 4.320 0.005 0.000 0.339 85 A C -2.404 175.257 177.584 0.129 0.000 1.078 85 A CA -1.229 50.917 52.037 0.181 0.000 0.869 85 A CB -0.497 18.633 19.000 0.217 0.000 1.067 85 A HN 0.395 nan 8.150 nan 0.000 0.480 86 P HA 0.199 nan 4.420 nan 0.000 0.274 86 P C 0.752 178.030 177.300 -0.037 0.000 1.237 86 P CA 0.219 63.358 63.100 0.066 0.000 0.793 86 P CB 1.248 32.993 31.700 0.076 0.000 0.977 87 T N -2.156 112.382 114.554 -0.028 0.000 3.000 87 T HA 0.429 4.782 4.350 0.005 0.000 0.248 87 T C 0.739 175.408 174.700 -0.051 0.000 1.034 87 T CA 0.124 62.195 62.100 -0.049 0.000 1.060 87 T CB -0.056 68.816 68.868 0.006 0.000 0.983 87 T HN 0.552 nan 8.240 nan 0.000 0.482 88 A N 1.034 123.846 122.820 -0.015 0.000 2.356 88 A HA 0.901 5.224 4.320 0.005 0.000 0.323 88 A C 0.249 177.864 177.584 0.051 0.000 1.119 88 A CA -0.641 51.427 52.037 0.051 0.000 0.790 88 A CB 1.013 20.050 19.000 0.060 0.000 1.273 88 A HN 0.729 nan 8.150 nan 0.000 0.452 89 A N 0.105 123.026 122.820 0.169 0.000 2.520 89 A HA 0.604 4.927 4.320 0.005 0.000 0.235 89 A C 0.993 178.635 177.584 0.096 0.000 1.065 89 A CA 1.038 53.178 52.037 0.172 0.000 0.764 89 A CB -0.346 18.782 19.000 0.213 0.000 1.002 89 A HN 2.819 nan 8.150 nan 0.000 0.502 90 G N -0.820 108.034 108.800 0.090 0.000 2.302 90 G HA2 0.334 4.297 3.960 0.005 0.000 0.276 90 G HA3 0.334 4.297 3.960 0.005 0.000 0.276 90 G C -0.725 174.159 174.900 -0.027 0.000 1.316 90 G CA -0.377 44.788 45.100 0.107 0.000 0.988 90 G HN 1.445 nan 8.290 nan 0.000 0.479 91 V N 0.732 120.577 119.914 -0.116 0.000 2.572 91 V HA 0.345 4.468 4.120 0.005 0.000 0.291 91 V C 1.452 177.494 176.094 -0.086 0.000 1.039 91 V CA 0.312 62.473 62.300 -0.232 0.000 1.055 91 V CB 1.056 32.587 31.823 -0.486 0.000 0.969 91 V HN 0.809 nan 8.190 nan 0.000 0.482 92 V N 4.515 124.471 119.914 0.069 0.000 2.788 92 V HA 0.246 4.369 4.120 0.005 0.000 0.241 92 V C 0.386 176.698 176.094 0.363 0.000 1.083 92 V CA 0.828 63.262 62.300 0.224 0.000 1.103 92 V CB 1.234 33.188 31.823 0.218 0.000 0.800 92 V HN 0.592 nan 8.190 nan 0.000 0.476 93 V N 0.830 120.930 119.914 0.310 0.000 3.077 93 V HA 0.558 4.681 4.120 0.005 0.000 0.299 93 V C -2.069 174.137 176.094 0.187 0.000 1.276 93 V CA -0.480 61.971 62.300 0.252 0.000 0.993 93 V CB 2.383 34.312 31.823 0.176 0.000 1.076 93 V HN 0.690 nan 8.190 nan 0.000 0.434 94 E N 3.879 124.143 120.200 0.107 0.000 2.383 94 E HA 0.865 5.218 4.350 0.005 0.000 0.275 94 E C -0.656 175.983 176.600 0.065 0.000 0.918 94 E CA -0.779 55.619 56.400 -0.003 0.000 0.764 94 E CB 2.629 32.081 29.700 -0.412 0.000 1.252 94 E HN 1.175 nan 8.360 nan 0.000 0.449 95 G N 0.263 109.217 108.800 0.256 0.000 2.720 95 G HA2 0.563 4.526 3.960 0.005 0.000 0.295 95 G HA3 0.563 4.526 3.960 0.005 0.000 0.295 95 G C -1.470 173.585 174.900 0.259 0.000 1.437 95 G CA -0.312 44.917 45.100 0.215 0.000 0.886 95 G HN 0.509 nan 8.290 nan 0.000 0.509 96 T N -1.064 113.505 114.554 0.025 0.000 2.889 96 T HA 0.429 4.782 4.350 0.005 0.000 0.315 96 T C 0.122 174.596 174.700 -0.377 0.000 1.291 96 T CA -0.348 61.534 62.100 -0.362 0.000 1.028 96 T CB 1.540 69.883 68.868 -0.875 0.000 1.235 96 T HN 0.728 nan 8.240 nan 0.000 0.491 97 N N 2.403 120.799 118.700 -0.508 0.000 2.280 97 N HA 0.133 4.876 4.740 0.005 0.000 0.192 97 N C 0.523 175.772 175.510 -0.434 0.000 1.109 97 N CA -0.024 52.802 53.050 -0.373 0.000 0.855 97 N CB -0.287 38.041 38.487 -0.264 0.000 0.974 97 N HN 0.643 nan 8.380 nan 0.000 0.482 98 N N -1.144 117.118 118.700 -0.730 0.000 2.863 98 N HA -0.191 4.552 4.740 0.005 0.000 0.245 98 N C 0.288 175.581 175.510 -0.362 0.000 1.001 98 N CA 1.783 54.509 53.050 -0.540 0.000 0.901 98 N CB -1.451 36.927 38.487 -0.183 0.000 1.124 98 N HN 0.748 nan 8.380 nan 0.000 0.582 99 T N -4.257 110.009 114.554 -0.480 0.000 3.280 99 T HA 0.109 4.462 4.350 0.005 0.000 0.256 99 T C 0.719 175.418 174.700 -0.002 0.000 0.995 99 T CA 0.847 62.873 62.100 -0.124 0.000 1.144 99 T CB 0.312 69.129 68.868 -0.086 0.000 1.140 99 T HN 0.075 nan 8.240 nan 0.000 0.423 100 D N 1.157 121.482 120.400 -0.125 0.000 2.563 100 D HA 0.506 5.149 4.640 0.005 0.000 0.256 100 D C -0.152 176.170 176.300 0.038 0.000 1.400 100 D CA -0.160 53.876 54.000 0.060 0.000 0.800 100 D CB 0.369 41.191 40.800 0.036 0.000 1.145 100 D HN 0.682 nan 8.370 nan 0.000 0.501 101 A N 0.409 123.117 122.820 -0.186 0.000 2.456 101 A HA 0.534 4.857 4.320 0.005 0.000 0.288 101 A C -1.696 175.719 177.584 -0.281 0.000 1.042 101 A CA -0.746 51.238 52.037 -0.087 0.000 0.738 101 A CB 1.165 20.112 19.000 -0.089 0.000 1.266 101 A HN 0.169 nan 8.150 nan 0.000 0.407 102 W N 3.116 124.363 121.300 -0.089 0.000 2.538 102 W HA 0.570 5.232 4.660 0.005 0.000 0.322 102 W C -1.079 175.548 176.519 0.180 0.000 1.028 102 W CA -0.550 56.750 57.345 -0.076 0.000 1.228 102 W CB 2.066 31.322 29.460 -0.339 0.000 1.356 102 W HN 0.699 nan 8.180 nan 0.000 0.452 103 L N 3.516 125.018 121.223 0.465 0.000 2.385 103 L HA 0.879 5.221 4.340 0.005 0.000 0.273 103 L C -0.799 176.294 176.870 0.372 0.000 0.990 103 L CA -0.193 54.835 54.840 0.314 0.000 0.821 103 L CB 1.505 43.608 42.059 0.073 0.000 1.279 103 L HN 0.387 nan 8.230 nan 0.000 0.412 104 A N 2.643 125.610 122.820 0.246 0.000 2.435 104 A HA 0.814 5.137 4.320 0.005 0.000 0.304 104 A C -0.858 176.751 177.584 0.041 0.000 1.064 104 A CA -0.510 51.580 52.037 0.090 0.000 0.727 104 A CB 1.917 20.886 19.000 -0.051 0.000 1.284 104 A HN 0.591 nan 8.150 nan 0.000 0.415 105 T N 2.063 116.638 114.554 0.035 0.000 2.771 105 T HA 0.579 4.932 4.350 0.005 0.000 0.281 105 T C -0.376 174.272 174.700 -0.087 0.000 0.982 105 T CA 0.128 62.225 62.100 -0.005 0.000 0.978 105 T CB 0.402 69.273 68.868 0.006 0.000 0.930 105 T HN 0.425 nan 8.240 nan 0.000 0.447 106 I N 3.274 123.749 120.570 -0.159 0.000 2.441 106 I HA 0.425 4.598 4.170 0.005 0.000 0.295 106 I C -0.747 175.262 176.117 -0.180 0.000 0.994 106 I CA -1.045 60.103 61.300 -0.254 0.000 1.144 106 I CB 1.784 39.478 38.000 -0.510 0.000 1.314 106 I HN 0.339 nan 8.210 nan 0.000 0.445 107 L N 8.195 129.308 121.223 -0.183 0.000 2.272 107 L HA 0.557 4.900 4.340 0.005 0.000 0.289 107 L C -0.741 176.090 176.870 -0.064 0.000 1.032 107 L CA -0.219 54.445 54.840 -0.294 0.000 0.810 107 L CB 1.316 43.131 42.059 -0.406 0.000 1.205 107 L HN 0.290 nan 8.230 nan 0.000 0.422 108 V N 4.491 124.387 119.914 -0.029 0.000 2.513 108 V HA 0.429 4.552 4.120 0.005 0.000 0.299 108 V C 0.038 176.158 176.094 0.044 0.000 1.035 108 V CA -0.866 61.457 62.300 0.039 0.000 0.889 108 V CB 1.624 33.453 31.823 0.010 0.000 0.988 108 V HN 0.761 nan 8.190 nan 0.000 0.440 109 E N 5.072 125.227 120.200 -0.075 0.000 2.422 109 E HA 0.181 4.534 4.350 0.005 0.000 0.260 109 E C -2.483 173.859 176.600 -0.430 0.000 1.108 109 E CA -1.095 55.026 56.400 -0.465 0.000 0.943 109 E CB -0.119 29.361 29.700 -0.367 0.000 0.961 109 E HN 0.468 nan 8.360 nan 0.000 0.443 110 P HA -0.077 nan 4.420 nan 0.000 0.266 110 P C -0.653 176.509 177.300 -0.231 0.000 1.195 110 P CA 0.426 63.301 63.100 -0.376 0.000 0.768 110 P CB 0.292 31.741 31.700 -0.419 0.000 0.838 111 N N 1.415 120.028 118.700 -0.145 0.000 2.688 111 N HA -0.127 4.616 4.740 0.005 0.000 0.261 111 N C -1.671 173.788 175.510 -0.085 0.000 1.116 111 N CA 0.533 53.523 53.050 -0.100 0.000 0.689 111 N CB -1.241 37.185 38.487 -0.101 0.000 0.882 111 N HN 0.060 nan 8.380 nan 0.000 0.554 112 V N 2.008 121.882 119.914 -0.066 0.000 2.409 112 V HA 0.378 4.501 4.120 0.005 0.000 0.290 112 V C 0.689 176.764 176.094 -0.032 0.000 1.017 112 V CA -0.660 61.611 62.300 -0.050 0.000 0.841 112 V CB 1.814 33.609 31.823 -0.046 0.000 1.003 112 V HN 0.371 nan 8.190 nan 0.000 0.426 113 T N 2.894 117.431 114.554 -0.028 0.000 2.918 113 T HA 0.090 4.443 4.350 0.005 0.000 0.302 113 T C 0.725 175.417 174.700 -0.014 0.000 1.045 113 T CA 0.336 62.424 62.100 -0.019 0.000 1.114 113 T CB 0.947 69.803 68.868 -0.019 0.000 0.965 113 T HN 0.795 nan 8.240 nan 0.000 0.540 114 S N 2.662 118.357 115.700 -0.009 0.000 3.298 114 S HA -0.058 4.414 4.470 0.005 0.000 0.389 114 S C 0.073 174.669 174.600 -0.006 0.000 1.186 114 S CA 0.374 58.572 58.200 -0.004 0.000 1.034 114 S CB -0.602 62.597 63.200 -0.002 0.000 0.735 114 S HN 0.736 nan 8.310 nan 0.000 0.510 115 E N 2.648 122.847 120.200 -0.002 0.000 2.392 115 E HA 0.431 4.784 4.350 0.005 0.000 0.279 115 E C -1.393 175.206 176.600 -0.001 0.000 0.964 115 E CA -1.130 55.266 56.400 -0.008 0.000 0.777 115 E CB 0.810 30.499 29.700 -0.018 0.000 1.249 115 E HN 0.312 nan 8.360 nan 0.000 0.449 116 T N 1.974 116.523 114.554 -0.010 0.000 2.771 116 T HA 0.409 4.762 4.350 0.005 0.000 0.291 116 T C -0.322 174.353 174.700 -0.042 0.000 0.954 116 T CA -0.512 61.583 62.100 -0.008 0.000 1.045 116 T CB 0.472 69.335 68.868 -0.007 0.000 0.917 116 T HN 0.272 nan 8.240 nan 0.000 0.484 117 R N 1.491 121.958 120.500 -0.055 0.000 2.854 117 R HA 0.635 4.978 4.340 0.005 0.000 0.271 117 R C -0.584 175.553 176.300 -0.272 0.000 0.996 117 R CA -0.838 55.137 56.100 -0.208 0.000 0.961 117 R CB 1.743 31.844 30.300 -0.332 0.000 1.182 117 R HN 0.471 nan 8.270 nan 0.000 0.479 118 S N 1.192 116.657 115.700 -0.392 0.000 2.442 118 S HA 0.465 4.938 4.470 0.005 0.000 0.297 118 S C -1.289 172.994 174.600 -0.527 0.000 1.131 118 S CA -0.499 57.518 58.200 -0.305 0.000 1.092 118 S CB 0.499 63.592 63.200 -0.178 0.000 0.998 118 S HN 0.321 nan 8.310 nan 0.000 0.478 119 Y N 0.339 120.592 120.300 -0.078 0.000 2.499 119 Y HA 0.373 4.926 4.550 0.005 0.000 0.347 119 Y C 0.571 176.408 175.900 -0.105 0.000 0.987 119 Y CA -0.985 57.047 58.100 -0.113 0.000 1.044 119 Y CB 1.623 39.993 38.460 -0.149 0.000 1.245 119 Y HN 0.373 nan 8.280 nan 0.000 0.461 120 T N 4.926 119.500 114.554 0.033 0.000 2.747 120 T HA 0.475 4.828 4.350 0.005 0.000 0.301 120 T C -0.523 174.150 174.700 -0.046 0.000 0.952 120 T CA -0.358 61.740 62.100 -0.004 0.000 0.983 120 T CB -0.431 68.421 68.868 -0.027 0.000 0.930 120 T HN 0.298 nan 8.240 nan 0.000 0.494 121 L N 4.072 125.302 121.223 0.012 0.000 2.325 121 L HA 0.493 4.836 4.340 0.005 0.000 0.281 121 L C -0.255 176.751 176.870 0.227 0.000 1.004 121 L CA -1.102 53.731 54.840 -0.013 0.000 0.823 121 L CB 0.936 42.980 42.059 -0.026 0.000 1.236 121 L HN 0.663 nan 8.230 nan 0.000 0.415 122 F N 2.693 122.759 119.950 0.194 0.000 3.004 122 F HA -0.255 4.275 4.527 0.004 0.000 0.264 122 F C 1.497 177.395 175.800 0.164 0.000 0.979 122 F CA 0.931 59.064 58.000 0.222 0.000 0.896 122 F CB -1.762 37.414 39.000 0.293 0.000 0.813 122 F HN 0.900 nan 8.300 nan 0.000 0.804 123 G N -1.187 107.746 108.800 0.222 0.000 2.212 123 G HA2 -0.277 3.686 3.960 0.005 0.000 0.266 123 G HA3 -0.277 3.686 3.960 0.005 0.000 0.266 123 G C 0.196 175.175 174.900 0.131 0.000 0.978 123 G CA 0.466 45.665 45.100 0.165 0.000 0.632 123 G HN 0.699 nan 8.290 nan 0.000 0.537 124 T N 0.325 114.968 114.554 0.148 0.000 2.887 124 T HA 0.584 4.937 4.350 0.005 0.000 0.288 124 T C -0.180 174.576 174.700 0.094 0.000 1.021 124 T CA -0.462 61.706 62.100 0.113 0.000 1.000 124 T CB 2.289 71.230 68.868 0.122 0.000 1.034 124 T HN 0.337 nan 8.240 nan 0.000 0.467 125 Q N 1.824 121.662 119.800 0.064 0.000 2.304 125 Q HA 0.201 4.544 4.340 0.005 0.000 0.260 125 Q C -0.619 175.417 176.000 0.061 0.000 0.965 125 Q CA -0.015 55.815 55.803 0.045 0.000 0.898 125 Q CB 0.515 29.264 28.738 0.019 0.000 1.196 125 Q HN 0.470 nan 8.270 nan 0.000 0.402 126 E N 3.165 123.404 120.200 0.066 0.000 2.266 126 E HA 0.246 4.599 4.350 0.005 0.000 0.268 126 E C -1.262 175.382 176.600 0.073 0.000 0.879 126 E CA -0.626 55.825 56.400 0.085 0.000 0.762 126 E CB 1.980 31.730 29.700 0.084 0.000 1.199 126 E HN 0.588 nan 8.360 nan 0.000 0.422 127 Q N 2.051 121.892 119.800 0.069 0.000 2.314 127 Q HA 0.480 4.823 4.340 0.005 0.000 0.259 127 Q C -0.398 175.653 176.000 0.085 0.000 0.951 127 Q CA -0.479 55.356 55.803 0.053 0.000 0.909 127 Q CB 1.418 30.172 28.738 0.027 0.000 1.236 127 Q HN 0.308 nan 8.270 nan 0.000 0.444 128 I N 2.089 122.727 120.570 0.114 0.000 2.533 128 I HA 0.251 4.424 4.170 0.005 0.000 0.290 128 I C -0.134 176.045 176.117 0.103 0.000 1.056 128 I CA -0.576 60.796 61.300 0.121 0.000 1.057 128 I CB 2.059 40.148 38.000 0.149 0.000 1.240 128 I HN 0.453 nan 8.210 nan 0.000 0.423 129 T N 7.244 121.837 114.554 0.064 0.000 2.723 129 T HA 0.569 4.922 4.350 0.005 0.000 0.297 129 T C 0.089 174.816 174.700 0.045 0.000 0.925 129 T CA -0.182 61.944 62.100 0.044 0.000 1.030 129 T CB 0.164 69.047 68.868 0.025 0.000 0.905 129 T HN 0.455 nan 8.240 nan 0.000 0.502 130 I N 0.888 121.490 120.570 0.053 0.000 2.957 130 I HA 1.017 5.190 4.170 0.005 0.000 0.310 130 I C -0.409 175.723 176.117 0.024 0.000 1.063 130 I CA -1.504 59.823 61.300 0.046 0.000 1.033 130 I CB 1.786 39.834 38.000 0.081 0.000 1.230 130 I HN 0.599 nan 8.210 nan 0.000 0.447 131 A N 2.339 125.168 122.820 0.016 0.000 2.606 131 A HA 0.795 5.118 4.320 0.005 0.000 0.293 131 A C -1.709 175.876 177.584 0.002 0.000 1.082 131 A CA -0.557 51.483 52.037 0.004 0.000 0.685 131 A CB 1.541 20.543 19.000 0.002 0.000 1.284 131 A HN 0.801 nan 8.150 nan 0.000 0.408 132 N N 0.302 118.995 118.700 -0.011 0.000 2.549 132 N HA 0.509 5.252 4.740 0.005 0.000 0.281 132 N C 0.276 175.773 175.510 -0.021 0.000 1.084 132 N CA 0.222 53.263 53.050 -0.015 0.000 0.862 132 N CB 1.844 40.309 38.487 -0.036 0.000 1.333 132 N HN 0.820 nan 8.380 nan 0.000 0.523 133 A N 2.026 124.842 122.820 -0.006 0.000 2.167 133 A HA 0.058 4.381 4.320 0.005 0.000 0.214 133 A C 1.039 178.615 177.584 -0.012 0.000 1.151 133 A CA 0.373 52.406 52.037 -0.008 0.000 0.735 133 A CB -0.195 18.806 19.000 0.003 0.000 0.802 133 A HN 0.541 nan 8.150 nan 0.000 0.467 134 S N -0.331 115.361 115.700 -0.013 0.000 2.548 134 S HA 0.205 4.678 4.470 0.005 0.000 0.277 134 S C 1.024 175.597 174.600 -0.045 0.000 1.315 134 S CA -0.542 57.648 58.200 -0.016 0.000 1.050 134 S CB 0.539 63.740 63.200 0.001 0.000 0.918 134 S HN 0.434 nan 8.310 nan 0.000 0.497 135 Q N 2.751 122.528 119.800 -0.039 0.000 2.187 135 Q HA -0.009 4.334 4.340 0.005 0.000 0.199 135 Q C 1.946 177.899 176.000 -0.078 0.000 0.957 135 Q CA 1.842 57.612 55.803 -0.055 0.000 0.857 135 Q CB -0.465 28.251 28.738 -0.036 0.000 0.929 135 Q HN 0.974 nan 8.270 nan 0.000 0.453 136 T N -4.274 110.242 114.554 -0.063 0.000 2.958 136 T HA 0.219 4.572 4.350 0.005 0.000 0.256 136 T C 0.676 175.331 174.700 -0.074 0.000 0.983 136 T CA -0.252 61.807 62.100 -0.068 0.000 0.924 136 T CB 0.573 69.429 68.868 -0.021 0.000 1.136 136 T HN -0.029 nan 8.240 nan 0.000 0.506 137 Q N 0.407 120.181 119.800 -0.044 0.000 2.235 137 Q HA 0.445 4.788 4.340 0.005 0.000 0.256 137 Q C -1.142 174.847 176.000 -0.018 0.000 0.951 137 Q CA -1.027 54.796 55.803 0.034 0.000 0.890 137 Q CB 1.423 30.223 28.738 0.103 0.000 1.279 137 Q HN 0.414 nan 8.270 nan 0.000 0.444 138 W N 1.633 122.928 121.300 -0.008 0.000 2.093 138 W HA 0.216 4.878 4.660 0.004 0.000 0.352 138 W C 0.383 176.866 176.519 -0.060 0.000 1.294 138 W CA 0.090 57.386 57.345 -0.081 0.000 1.290 138 W CB 0.409 29.773 29.460 -0.160 0.000 1.149 138 W HN 0.322 nan 8.180 nan 0.000 0.606 139 K N 2.007 122.480 120.400 0.121 0.000 2.545 139 K HA 0.365 4.688 4.320 0.005 0.000 0.252 139 K C -1.706 174.877 176.600 -0.029 0.000 0.948 139 K CA -0.649 55.693 56.287 0.091 0.000 0.827 139 K CB 0.499 33.036 32.500 0.062 0.000 1.128 139 K HN 0.278 nan 8.250 nan 0.000 0.429 140 F N 5.080 125.064 119.950 0.056 0.000 2.411 140 F HA 0.424 4.954 4.527 0.005 0.000 0.350 140 F C 0.248 176.013 175.800 -0.057 0.000 1.114 140 F CA -0.469 57.462 58.000 -0.114 0.000 1.135 140 F CB 0.907 39.690 39.000 -0.363 0.000 1.120 140 F HN 0.256 nan 8.300 nan 0.000 0.495 141 I N 3.359 123.972 120.570 0.071 0.000 2.465 141 I HA 0.255 4.428 4.170 0.005 0.000 0.291 141 I C -0.941 175.224 176.117 0.080 0.000 1.014 141 I CA -0.955 60.397 61.300 0.087 0.000 1.093 141 I CB 1.609 39.625 38.000 0.027 0.000 1.267 141 I HN 0.385 nan 8.210 nan 0.000 0.431 142 D N 5.960 126.475 120.400 0.192 0.000 2.277 142 D HA 0.303 4.946 4.640 0.005 0.000 0.249 142 D C -0.277 176.128 176.300 0.174 0.000 1.134 142 D CA -0.031 54.086 54.000 0.195 0.000 0.863 142 D CB 1.919 42.901 40.800 0.303 0.000 1.143 142 D HN 0.264 nan 8.370 nan 0.000 0.458 143 V N 0.238 120.221 119.914 0.114 0.000 2.435 143 V HA 0.743 4.866 4.120 0.005 0.000 0.290 143 V C -0.254 176.037 176.094 0.329 0.000 1.030 143 V CA -0.674 61.732 62.300 0.176 0.000 0.881 143 V CB 1.732 33.552 31.823 -0.006 0.000 0.983 143 V HN 0.201 nan 8.190 nan 0.000 0.445 144 V N 5.250 125.423 119.914 0.432 0.000 2.686 144 V HA 0.636 4.759 4.120 0.005 0.000 0.306 144 V C -0.219 176.039 176.094 0.273 0.000 1.065 144 V CA -0.689 61.810 62.300 0.331 0.000 0.894 144 V CB 1.938 33.822 31.823 0.101 0.000 1.004 144 V HN 1.182 nan 8.190 nan 0.000 0.424 145 K N 0.803 121.264 120.400 0.101 0.000 2.385 145 K HA 0.722 5.045 4.320 0.005 0.000 0.248 145 K C 0.167 176.814 176.600 0.078 0.000 0.955 145 K CA -0.308 55.910 56.287 -0.115 0.000 0.816 145 K CB 2.207 34.320 32.500 -0.645 0.000 1.250 145 K HN 0.604 nan 8.250 nan 0.000 0.434 146 T N -2.760 111.825 114.554 0.051 0.000 3.044 146 T HA 0.104 4.457 4.350 0.005 0.000 0.260 146 T C 0.337 175.135 174.700 0.165 0.000 1.019 146 T CA 0.321 62.503 62.100 0.137 0.000 0.921 146 T CB -0.160 68.757 68.868 0.082 0.000 1.053 146 T HN 0.774 nan 8.240 nan 0.000 0.533 147 T N -1.897 112.673 114.554 0.027 0.000 2.883 147 T HA 0.439 4.792 4.350 0.005 0.000 0.296 147 T C 0.775 175.169 174.700 -0.511 0.000 1.117 147 T CA -0.719 61.364 62.100 -0.028 0.000 1.006 147 T CB 2.355 71.188 68.868 -0.058 0.000 1.191 147 T HN -0.019 nan 8.240 nan 0.000 0.508 148 Q N 0.655 120.108 119.800 -0.577 0.000 2.112 148 Q HA -0.152 4.191 4.340 0.005 0.000 0.206 148 Q C 0.898 176.493 176.000 -0.676 0.000 0.987 148 Q CA 1.909 57.145 55.803 -0.945 0.000 0.858 148 Q CB -0.100 28.436 28.738 -0.336 0.000 0.905 148 Q HN 0.659 nan 8.270 nan 0.000 0.420 149 N N 0.086 118.554 118.700 -0.386 0.000 2.279 149 N HA 0.141 4.884 4.740 0.005 0.000 0.226 149 N C -0.182 175.176 175.510 -0.253 0.000 1.126 149 N CA 0.515 53.398 53.050 -0.278 0.000 0.846 149 N CB 0.900 39.289 38.487 -0.164 0.000 1.050 149 N HN 0.200 nan 8.380 nan 0.000 0.502 150 G N 0.404 109.009 108.800 -0.325 0.000 2.616 150 G HA2 0.306 4.269 3.960 0.005 0.000 0.268 150 G HA3 0.306 4.269 3.960 0.005 0.000 0.268 150 G C 0.197 174.924 174.900 -0.289 0.000 1.213 150 G CA -0.289 44.660 45.100 -0.251 0.000 0.926 150 G HN 0.188 nan 8.290 nan 0.000 0.523 151 S N -1.311 114.279 115.700 -0.184 0.000 2.646 151 S HA 0.491 4.964 4.470 0.005 0.000 0.276 151 S C -0.808 173.699 174.600 -0.155 0.000 1.222 151 S CA -0.697 57.426 58.200 -0.128 0.000 1.014 151 S CB 0.999 64.186 63.200 -0.022 0.000 0.991 151 S HN 0.414 nan 8.310 nan 0.000 0.533 152 Y N 0.922 121.232 120.300 0.018 0.000 2.319 152 Y HA 0.438 4.991 4.550 0.004 0.000 0.328 152 Y C 0.971 176.896 175.900 0.042 0.000 1.133 152 Y CA 0.029 58.160 58.100 0.052 0.000 1.265 152 Y CB 1.144 39.639 38.460 0.058 0.000 1.218 152 Y HN 0.670 nan 8.280 nan 0.000 0.508 153 S N 2.170 118.000 115.700 0.217 0.000 2.621 153 S HA 0.441 4.914 4.470 0.005 0.000 0.302 153 S C -0.909 173.664 174.600 -0.045 0.000 1.093 153 S CA -1.099 57.123 58.200 0.036 0.000 1.017 153 S CB 1.395 64.578 63.200 -0.029 0.000 1.077 153 S HN 0.533 nan 8.310 nan 0.000 0.517 154 Q N 0.752 120.401 119.800 -0.252 0.000 2.256 154 Q HA 0.553 4.896 4.340 0.005 0.000 0.257 154 Q C -1.615 174.140 176.000 -0.409 0.000 0.936 154 Q CA -0.348 55.353 55.803 -0.170 0.000 0.903 154 Q CB 1.332 30.024 28.738 -0.076 0.000 1.263 154 Q HN 0.617 nan 8.270 nan 0.000 0.440 155 Y N -1.048 119.349 120.300 0.161 0.000 2.524 155 Y HA 0.430 4.982 4.550 0.005 0.000 0.347 155 Y C 0.629 176.662 175.900 0.222 0.000 1.005 155 Y CA -0.790 57.436 58.100 0.209 0.000 1.025 155 Y CB 2.193 40.866 38.460 0.355 0.000 1.275 155 Y HN 0.833 nan 8.280 nan 0.000 0.460 156 G N 3.525 112.529 108.800 0.341 0.000 2.290 156 G HA2 -0.199 3.764 3.960 0.005 0.000 0.270 156 G HA3 -0.199 3.764 3.960 0.005 0.000 0.270 156 G C -2.710 172.348 174.900 0.264 0.000 0.891 156 G CA -0.860 44.394 45.100 0.256 0.000 1.321 156 G HN 0.287 nan 8.290 nan 0.000 0.425 157 P HA 0.332 nan 4.420 nan 0.000 0.272 157 P C -0.157 177.304 177.300 0.267 0.000 1.223 157 P CA -0.572 62.665 63.100 0.228 0.000 0.784 157 P CB 1.567 33.364 31.700 0.161 0.000 0.923 158 L N 2.750 124.183 121.223 0.350 0.000 2.298 158 L HA 0.300 4.643 4.340 0.005 0.000 0.284 158 L C -0.171 176.915 176.870 0.360 0.000 1.013 158 L CA -0.223 54.838 54.840 0.369 0.000 0.824 158 L CB 1.036 43.388 42.059 0.488 0.000 1.221 158 L HN 0.215 nan 8.230 nan 0.000 0.418 159 Q N 3.356 123.313 119.800 0.262 0.000 2.279 159 Q HA 0.398 4.741 4.340 0.005 0.000 0.256 159 Q C -0.691 175.468 176.000 0.264 0.000 0.937 159 Q CA -0.103 55.842 55.803 0.237 0.000 0.933 159 Q CB 1.658 30.489 28.738 0.156 0.000 1.189 159 Q HN 0.681 nan 8.270 nan 0.000 0.417 160 S N 1.367 117.262 115.700 0.324 0.000 2.547 160 S HA 0.403 4.876 4.470 0.005 0.000 0.281 160 S C 0.357 175.162 174.600 0.343 0.000 1.118 160 S CA -0.420 57.981 58.200 0.335 0.000 0.947 160 S CB 1.520 65.014 63.200 0.490 0.000 1.053 160 S HN 0.513 nan 8.310 nan 0.000 0.482 161 T N 4.596 119.299 114.554 0.248 0.000 2.866 161 T HA 0.143 4.496 4.350 0.005 0.000 0.250 161 T C -1.274 173.549 174.700 0.205 0.000 1.033 161 T CA 0.915 63.164 62.100 0.248 0.000 1.145 161 T CB -0.896 68.066 68.868 0.157 0.000 0.866 161 T HN 0.521 nan 8.240 nan 0.000 0.434 162 P HA 0.088 nan 4.420 nan 0.000 0.230 162 P C 0.112 177.425 177.300 0.022 0.000 1.158 162 P CA 0.812 63.953 63.100 0.068 0.000 0.769 162 P CB -0.120 31.608 31.700 0.045 0.000 0.807 163 K N -1.891 118.528 120.400 0.032 0.000 3.192 163 K HA -0.149 4.174 4.320 0.005 0.000 0.278 163 K C -0.502 176.202 176.600 0.174 0.000 1.164 163 K CA 0.227 56.481 56.287 -0.055 0.000 0.816 163 K CB -2.151 30.087 32.500 -0.438 0.000 1.256 163 K HN 0.257 nan 8.250 nan 0.000 0.497 164 L N 0.270 121.576 121.223 0.138 0.000 2.342 164 L HA 0.658 5.001 4.340 0.005 0.000 0.271 164 L C -0.360 176.383 176.870 -0.212 0.000 1.008 164 L CA -1.156 53.691 54.840 0.011 0.000 0.818 164 L CB 1.220 43.255 42.059 -0.039 0.000 1.296 164 L HN -0.019 nan 8.230 nan 0.000 0.427 165 Y N 1.228 121.276 120.300 -0.419 0.000 2.615 165 Y HA 0.816 5.369 4.550 0.005 0.000 0.341 165 Y C -0.942 174.867 175.900 -0.151 0.000 1.089 165 Y CA -0.838 56.941 58.100 -0.534 0.000 1.049 165 Y CB 2.281 40.224 38.460 -0.860 0.000 1.296 165 Y HN 0.625 nan 8.280 nan 0.000 0.470 166 A N 1.962 124.557 122.820 -0.375 0.000 2.594 166 A HA 0.751 5.073 4.320 0.005 0.000 0.295 166 A C -2.204 175.533 177.584 0.257 0.000 1.071 166 A CA -0.473 51.607 52.037 0.071 0.000 0.685 166 A CB 1.574 20.632 19.000 0.097 0.000 1.285 166 A HN 1.067 nan 8.150 nan 0.000 0.405 167 V N 2.516 122.717 119.914 0.478 0.000 2.925 167 V HA 0.901 5.024 4.120 0.005 0.000 0.311 167 V C -1.039 175.178 176.094 0.205 0.000 1.104 167 V CA -0.587 61.933 62.300 0.368 0.000 0.954 167 V CB 1.949 33.923 31.823 0.252 0.000 1.022 167 V HN 1.283 nan 8.190 nan 0.000 0.427 168 M N 5.036 124.576 119.600 -0.099 0.000 2.371 168 M HA 0.600 5.083 4.480 0.005 0.000 0.287 168 M C -1.674 174.566 176.300 -0.100 0.000 1.149 168 M CA -0.661 54.423 55.300 -0.360 0.000 0.929 168 M CB 2.202 34.021 32.600 -1.302 0.000 1.683 168 M HN 0.644 nan 8.290 nan 0.000 0.470 169 K N 3.173 123.564 120.400 -0.015 0.000 2.276 169 K HA 0.373 4.696 4.320 0.005 0.000 0.285 169 K C -1.273 175.482 176.600 0.259 0.000 1.062 169 K CA -0.189 56.202 56.287 0.173 0.000 0.918 169 K CB 0.557 33.122 32.500 0.109 0.000 1.055 169 K HN 0.574 nan 8.250 nan 0.000 0.477 170 H N 2.163 121.320 119.070 0.145 0.000 3.099 170 H HA 0.159 4.718 4.556 0.005 0.000 0.342 170 H C -0.846 174.314 175.328 -0.280 0.000 1.054 170 H CA -0.632 55.388 56.048 -0.046 0.000 1.328 170 H CB 0.756 30.331 29.762 -0.312 0.000 1.876 170 H HN 0.595 nan 8.280 nan 0.000 0.495 171 N N 3.688 121.790 118.700 -0.996 0.000 2.688 171 N HA -0.180 4.563 4.740 0.005 0.000 0.258 171 N C 0.912 175.880 175.510 -0.903 0.000 1.016 171 N CA 2.243 54.722 53.050 -0.950 0.000 0.747 171 N CB -1.186 36.778 38.487 -0.872 0.000 0.895 171 N HN 1.423 nan 8.380 nan 0.000 0.543 172 G N -1.016 106.832 108.800 -1.587 0.000 2.148 172 G HA2 -0.328 3.635 3.960 0.005 0.000 0.254 172 G HA3 -0.328 3.635 3.960 0.005 0.000 0.254 172 G C 0.010 174.632 174.900 -0.464 0.000 0.981 172 G CA 0.930 45.492 45.100 -0.896 0.000 0.670 172 G HN 0.727 nan 8.290 nan 0.000 0.528 173 K N -1.028 119.119 120.400 -0.421 0.000 2.509 173 K HA 0.740 5.063 4.320 0.005 0.000 0.266 173 K C -0.573 176.069 176.600 0.070 0.000 0.987 173 K CA -1.048 55.154 56.287 -0.141 0.000 0.868 173 K CB 2.007 34.319 32.500 -0.314 0.000 1.421 173 K HN 0.085 nan 8.250 nan 0.000 0.444 174 I N 2.199 122.841 120.570 0.119 0.000 2.354 174 I HA 0.287 4.460 4.170 0.005 0.000 0.292 174 I C -1.020 175.207 176.117 0.185 0.000 0.989 174 I CA -0.689 60.734 61.300 0.205 0.000 1.188 174 I CB 0.635 38.764 38.000 0.215 0.000 1.342 174 I HN 0.390 nan 8.210 nan 0.000 0.457 175 Y N 4.101 124.451 120.300 0.083 0.000 2.361 175 Y HA 0.544 5.097 4.550 0.005 0.000 0.332 175 Y C 0.715 176.729 175.900 0.191 0.000 1.101 175 Y CA -0.467 57.688 58.100 0.091 0.000 1.137 175 Y CB 2.011 40.421 38.460 -0.083 0.000 1.207 175 Y HN 0.552 nan 8.280 nan 0.000 0.463 176 T N -1.251 113.509 114.554 0.342 0.000 2.883 176 T HA 0.551 4.904 4.350 0.005 0.000 0.296 176 T C -1.199 173.551 174.700 0.083 0.000 1.117 176 T CA -0.941 61.316 62.100 0.261 0.000 1.006 176 T CB 1.020 70.071 68.868 0.304 0.000 1.191 176 T HN 0.329 nan 8.240 nan 0.000 0.508 177 Y N 1.053 121.240 120.300 -0.188 0.000 2.298 177 Y HA 0.599 5.152 4.550 0.005 0.000 0.329 177 Y C 1.164 177.091 175.900 0.044 0.000 1.293 177 Y CA -0.052 57.969 58.100 -0.131 0.000 1.388 177 Y CB 0.979 39.264 38.460 -0.293 0.000 1.309 177 Y HN 0.869 nan 8.280 nan 0.000 0.544 178 N N -0.678 118.158 118.700 0.226 0.000 2.823 178 N HA 0.469 5.212 4.740 0.005 0.000 0.251 178 N C -0.513 175.100 175.510 0.172 0.000 1.392 178 N CA 0.376 53.550 53.050 0.206 0.000 0.864 178 N CB 1.914 40.474 38.487 0.122 0.000 1.481 178 N HN 0.860 nan 8.380 nan 0.000 0.508 179 G N 1.148 110.043 108.800 0.158 0.000 2.475 179 G HA2 -0.135 3.828 3.960 0.005 0.000 0.223 179 G HA3 -0.135 3.828 3.960 0.005 0.000 0.223 179 G C -1.540 173.443 174.900 0.139 0.000 1.201 179 G CA -0.443 44.732 45.100 0.125 0.000 0.962 179 G HN 0.647 nan 8.290 nan 0.000 0.586 180 E N 0.685 120.953 120.200 0.114 0.000 2.260 180 E HA 0.504 4.857 4.350 0.005 0.000 0.266 180 E C 0.071 176.730 176.600 0.099 0.000 0.887 180 E CA -0.187 56.281 56.400 0.113 0.000 0.777 180 E CB 1.786 31.540 29.700 0.090 0.000 1.205 180 E HN 0.858 nan 8.360 nan 0.000 0.414 181 T N -0.110 114.509 114.554 0.109 0.000 2.932 181 T HA 0.162 4.515 4.350 0.005 0.000 0.312 181 T C -1.734 173.007 174.700 0.068 0.000 1.071 181 T CA -1.115 61.034 62.100 0.081 0.000 1.128 181 T CB 0.700 69.621 68.868 0.088 0.000 0.984 181 T HN 0.248 nan 8.240 nan 0.000 0.549 182 P HA 0.305 nan 4.420 nan 0.000 0.241 182 P C -0.614 176.701 177.300 0.026 0.000 1.783 182 P CA -0.495 62.625 63.100 0.032 0.000 1.052 182 P CB -0.094 31.620 31.700 0.024 0.000 1.594 183 N N 0.727 119.450 118.700 0.039 0.000 2.672 183 N HA 0.114 4.857 4.740 0.005 0.000 0.295 183 N C 0.187 175.731 175.510 0.055 0.000 1.924 183 N CA -0.177 52.896 53.050 0.038 0.000 0.851 183 N CB 2.118 40.626 38.487 0.034 0.000 1.281 183 N HN 0.043 nan 8.380 nan 0.000 0.494 184 V N -0.770 119.186 119.914 0.070 0.000 3.051 184 V HA 0.612 4.735 4.120 0.005 0.000 0.306 184 V C 0.945 177.107 176.094 0.113 0.000 1.083 184 V CA -0.140 62.230 62.300 0.118 0.000 1.104 184 V CB 0.974 32.901 31.823 0.173 0.000 1.027 184 V HN 0.366 nan 8.190 nan 0.000 0.483 185 T N 0.126 114.742 114.554 0.103 0.000 2.724 185 T HA 0.806 5.159 4.350 0.005 0.000 0.274 185 T C -0.043 174.632 174.700 -0.043 0.000 0.984 185 T CA -0.081 62.040 62.100 0.035 0.000 1.024 185 T CB 1.545 70.428 68.868 0.026 0.000 1.320 185 T HN 1.340 nan 8.240 nan 0.000 0.555 186 T N -1.361 113.143 114.554 -0.084 0.000 2.930 186 T HA 0.806 5.159 4.350 0.005 0.000 0.290 186 T C -0.871 173.820 174.700 -0.016 0.000 1.052 186 T CA -1.026 61.012 62.100 -0.105 0.000 1.017 186 T CB 1.792 70.626 68.868 -0.058 0.000 1.137 186 T HN 1.130 nan 8.240 nan 0.000 0.511 187 K N -0.047 120.330 120.400 -0.038 0.000 2.495 187 K HA 0.734 5.057 4.320 0.005 0.000 0.268 187 K C -1.722 174.657 176.600 -0.369 0.000 1.008 187 K CA -1.142 54.993 56.287 -0.254 0.000 0.882 187 K CB 1.795 34.136 32.500 -0.264 0.000 1.443 187 K HN 0.829 nan 8.250 nan 0.000 0.447 188 Y N -2.143 117.766 120.300 -0.652 0.000 2.625 188 Y HA 0.632 5.185 4.550 0.005 0.000 0.338 188 Y C -1.920 173.435 175.900 -0.909 0.000 1.123 188 Y CA -1.487 56.108 58.100 -0.841 0.000 1.046 188 Y CB 1.163 38.879 38.460 -1.240 0.000 1.299 188 Y HN 0.546 nan 8.280 nan 0.000 0.464 189 Y N 0.167 120.475 120.300 0.014 0.000 2.373 189 Y HA 0.562 5.115 4.550 0.006 0.000 0.336 189 Y C -0.167 175.737 175.900 0.006 0.000 0.979 189 Y CA -1.186 56.907 58.100 -0.013 0.000 1.080 189 Y CB 2.429 40.858 38.460 -0.051 0.000 1.190 189 Y HN 0.685 nan 8.280 nan 0.000 0.446 190 S N 2.004 117.782 115.700 0.129 0.000 2.533 190 S HA 0.359 4.832 4.470 0.005 0.000 0.282 190 S C -0.182 174.445 174.600 0.044 0.000 1.304 190 S CA -0.083 58.136 58.200 0.030 0.000 1.063 190 S CB 0.275 63.480 63.200 0.008 0.000 0.881 190 S HN 0.589 nan 8.310 nan 0.000 0.493 191 T N 3.110 117.676 114.554 0.020 0.000 3.050 191 T HA 0.251 4.604 4.350 0.005 0.000 0.310 191 T C -0.108 174.613 174.700 0.035 0.000 0.978 191 T CA -0.634 61.486 62.100 0.032 0.000 1.013 191 T CB 1.234 70.141 68.868 0.064 0.000 1.000 191 T HN 0.507 nan 8.240 nan 0.000 0.447 192 T N 4.327 118.884 114.554 0.004 0.000 2.946 192 T HA 0.064 4.417 4.350 0.005 0.000 0.311 192 T C 0.885 175.590 174.700 0.010 0.000 1.063 192 T CA -0.079 62.023 62.100 0.004 0.000 1.139 192 T CB 0.010 68.865 68.868 -0.021 0.000 0.994 192 T HN 0.706 nan 8.240 nan 0.000 0.547 193 N N 0.790 119.509 118.700 0.031 0.000 2.716 193 N HA -0.226 4.516 4.740 0.005 0.000 0.250 193 N C 0.684 176.177 175.510 -0.029 0.000 1.033 193 N CA 1.105 54.150 53.050 -0.007 0.000 0.727 193 N CB -1.683 36.766 38.487 -0.064 0.000 0.950 193 N HN 0.956 nan 8.380 nan 0.000 0.541 194 Y N 0.343 120.595 120.300 -0.080 0.000 2.256 194 Y HA -0.212 4.341 4.550 0.005 0.000 0.288 194 Y C 1.824 177.675 175.900 -0.080 0.000 1.155 194 Y CA 1.651 59.705 58.100 -0.076 0.000 1.203 194 Y CB -0.217 38.205 38.460 -0.063 0.000 0.980 194 Y HN 0.210 nan 8.280 nan 0.000 0.530 195 D N 0.739 120.510 120.400 -1.048 0.000 2.264 195 D HA -0.163 4.480 4.640 0.005 0.000 0.208 195 D C 1.605 177.654 176.300 -0.418 0.000 0.966 195 D CA 1.322 54.782 54.000 -0.900 0.000 0.864 195 D CB -0.605 39.710 40.800 -0.807 0.000 0.933 195 D HN 0.566 nan 8.370 nan 0.000 0.499 196 S N -0.278 115.241 115.700 -0.301 0.000 2.540 196 S HA 0.178 4.651 4.470 0.005 0.000 0.218 196 S C 0.720 175.207 174.600 -0.187 0.000 0.977 196 S CA -0.618 57.457 58.200 -0.209 0.000 0.918 196 S CB -0.083 63.020 63.200 -0.162 0.000 0.806 196 S HN 0.018 nan 8.310 nan 0.000 0.496 197 V N 3.695 123.495 119.914 -0.190 0.000 2.509 197 V HA 0.039 4.162 4.120 0.005 0.000 0.297 197 V C 0.473 176.453 176.094 -0.190 0.000 1.014 197 V CA 0.242 62.443 62.300 -0.165 0.000 1.127 197 V CB -0.500 31.250 31.823 -0.122 0.000 0.925 197 V HN 0.541 nan 8.190 nan 0.000 0.480 198 N N 5.362 123.963 118.700 -0.164 0.000 2.524 198 N HA 0.474 5.217 4.740 0.005 0.000 0.283 198 N C -0.624 174.785 175.510 -0.169 0.000 1.142 198 N CA -0.707 52.231 53.050 -0.187 0.000 0.984 198 N CB 0.939 39.359 38.487 -0.111 0.000 1.155 198 N HN 0.475 nan 8.380 nan 0.000 0.467 199 M N 1.284 120.720 119.600 -0.272 0.000 2.465 199 M HA 0.276 4.759 4.480 0.005 0.000 0.316 199 M C -0.624 175.574 176.300 -0.170 0.000 1.121 199 M CA -0.460 54.711 55.300 -0.215 0.000 0.934 199 M CB 1.764 34.175 32.600 -0.315 0.000 1.692 199 M HN 0.313 nan 8.290 nan 0.000 0.444 200 T N 2.110 116.570 114.554 -0.158 0.000 2.772 200 T HA 0.644 4.997 4.350 0.005 0.000 0.288 200 T C -0.123 174.336 174.700 -0.403 0.000 0.994 200 T CA -0.519 61.413 62.100 -0.281 0.000 0.951 200 T CB 1.137 69.782 68.868 -0.371 0.000 0.933 200 T HN 0.704 nan 8.240 nan 0.000 0.447 201 A N 2.534 125.155 122.820 -0.331 0.000 2.309 201 A HA 0.715 5.038 4.320 0.005 0.000 0.298 201 A C -0.020 177.365 177.584 -0.333 0.000 1.165 201 A CA -0.550 51.351 52.037 -0.228 0.000 0.821 201 A CB 0.152 19.065 19.000 -0.144 0.000 1.102 201 A HN 0.887 nan 8.150 nan 0.000 0.500 202 F N 0.976 120.975 119.950 0.082 0.000 2.639 202 F HA 0.233 4.763 4.527 0.004 0.000 0.302 202 F C 0.818 176.674 175.800 0.094 0.000 1.097 202 F CA -0.028 58.016 58.000 0.074 0.000 1.294 202 F CB 0.379 39.404 39.000 0.042 0.000 1.027 202 F HN 0.747 nan 8.300 nan 0.000 0.550 203 C N -3.281 116.166 119.300 0.245 0.000 3.332 203 C HA 0.522 4.985 4.460 0.005 0.000 0.329 203 C C -0.685 174.442 174.990 0.227 0.000 1.434 203 C CA -1.457 57.683 59.018 0.204 0.000 1.314 203 C CB 0.867 28.723 27.740 0.194 0.000 1.664 203 C HN -0.020 nan 8.230 nan 0.000 0.457 204 D N 1.227 121.706 120.400 0.131 0.000 2.423 204 D HA 0.508 5.151 4.640 0.005 0.000 0.238 204 D C -0.302 176.082 176.300 0.141 0.000 1.142 204 D CA 0.766 54.781 54.000 0.026 0.000 0.884 204 D CB 0.248 40.985 40.800 -0.105 0.000 1.199 204 D HN 0.662 nan 8.370 nan 0.000 0.438 205 F N -0.657 119.227 119.950 -0.110 0.000 2.643 205 F HA 0.653 5.182 4.527 0.004 0.000 0.314 205 F C -1.513 174.188 175.800 -0.165 0.000 1.096 205 F CA -1.233 56.759 58.000 -0.012 0.000 0.953 205 F CB 1.001 40.084 39.000 0.137 0.000 1.345 205 F HN 0.132 nan 8.300 nan 0.000 0.468 206 Y N 1.285 121.799 120.300 0.356 0.000 2.602 206 Y HA 0.719 5.272 4.550 0.005 0.000 0.342 206 Y C -0.583 175.589 175.900 0.453 0.000 1.029 206 Y CA -1.382 56.889 58.100 0.285 0.000 1.080 206 Y CB 1.873 40.419 38.460 0.142 0.000 1.284 206 Y HN 0.395 nan 8.280 nan 0.000 0.485 207 I N 3.626 124.544 120.570 0.580 0.000 2.406 207 I HA 0.424 4.597 4.170 0.005 0.000 0.290 207 I C -0.787 175.622 176.117 0.487 0.000 0.999 207 I CA -0.828 60.786 61.300 0.523 0.000 1.124 207 I CB 1.218 39.470 38.000 0.419 0.000 1.289 207 I HN 0.510 nan 8.210 nan 0.000 0.441 208 I N 7.858 128.728 120.570 0.501 0.000 2.478 208 I HA 0.332 4.505 4.170 0.005 0.000 0.287 208 I C -2.383 173.916 176.117 0.302 0.000 1.042 208 I CA -1.910 59.623 61.300 0.389 0.000 1.067 208 I CB 2.671 40.866 38.000 0.325 0.000 1.233 208 I HN 0.247 nan 8.210 nan 0.000 0.431 209 P HA 0.096 nan 4.420 nan 0.000 0.272 209 P C 0.384 177.589 177.300 -0.159 0.000 1.223 209 P CA -0.308 62.524 63.100 -0.447 0.000 0.784 209 P CB 1.013 32.468 31.700 -0.407 0.000 0.923 210 R N 1.681 122.022 120.500 -0.265 0.000 2.139 210 R HA -0.210 4.133 4.340 0.005 0.000 0.243 210 R C 1.497 177.767 176.300 -0.051 0.000 1.145 210 R CA 1.788 57.825 56.100 -0.105 0.000 0.976 210 R CB -0.248 29.888 30.300 -0.273 0.000 0.866 210 R HN 0.427 nan 8.270 nan 0.000 0.449 211 E N 0.244 120.385 120.200 -0.099 0.000 2.204 211 E HA -0.156 4.197 4.350 0.005 0.000 0.195 211 E C 0.489 177.072 176.600 -0.028 0.000 0.990 211 E CA 1.210 57.572 56.400 -0.062 0.000 0.821 211 E CB 0.148 29.809 29.700 -0.065 0.000 0.750 211 E HN 0.463 nan 8.360 nan 0.000 0.477 212 E N 0.013 120.209 120.200 -0.007 0.000 2.609 212 E HA 0.036 4.388 4.350 0.005 0.000 0.208 212 E C 0.713 177.316 176.600 0.006 0.000 1.013 212 E CA -0.147 56.252 56.400 -0.001 0.000 1.093 212 E CB 0.372 30.079 29.700 0.012 0.000 1.129 212 E HN 0.248 nan 8.360 nan 0.000 0.450 213 E N 1.143 121.368 120.200 0.041 0.000 2.130 213 E HA -0.246 4.107 4.350 0.005 0.000 0.196 213 E C 1.976 178.526 176.600 -0.084 0.000 0.998 213 E CA 1.730 58.147 56.400 0.029 0.000 0.806 213 E CB 0.117 29.893 29.700 0.128 0.000 0.738 213 E HN 0.249 nan 8.360 nan 0.000 0.459 214 S N -0.775 114.879 115.700 -0.077 0.000 2.399 214 S HA -0.156 4.317 4.470 0.005 0.000 0.231 214 S C 1.986 176.471 174.600 -0.191 0.000 1.022 214 S CA 1.606 59.740 58.200 -0.110 0.000 0.983 214 S CB -0.586 62.564 63.200 -0.083 0.000 0.803 214 S HN 0.261 nan 8.310 nan 0.000 0.480 215 T N 1.125 115.549 114.554 -0.217 0.000 2.777 215 T HA -0.095 4.258 4.350 0.005 0.000 0.266 215 T C 2.093 176.460 174.700 -0.554 0.000 1.040 215 T CA 1.171 63.035 62.100 -0.393 0.000 1.141 215 T CB -1.106 67.591 68.868 -0.285 0.000 0.868 215 T HN 0.652 nan 8.240 nan 0.000 0.444 216 C N 1.763 120.879 119.300 -0.308 0.000 2.413 216 C HA -0.151 4.312 4.460 0.005 0.000 0.276 216 C C 2.971 177.718 174.990 -0.404 0.000 1.236 216 C CA 1.650 60.498 59.018 -0.282 0.000 1.735 216 C CB -1.418 26.119 27.740 -0.339 0.000 2.031 216 C HN 0.574 nan 8.230 nan 0.000 0.474 217 T N 0.116 114.466 114.554 -0.340 0.000 2.720 217 T HA -0.204 4.149 4.350 0.005 0.000 0.268 217 T C 1.602 176.142 174.700 -0.267 0.000 1.037 217 T CA 2.041 63.974 62.100 -0.278 0.000 1.144 217 T CB -0.428 68.396 68.868 -0.073 0.000 0.864 217 T HN 0.711 nan 8.240 nan 0.000 0.444 218 E N 0.452 120.477 120.200 -0.291 0.000 2.058 218 E HA -0.128 4.225 4.350 0.005 0.000 0.194 218 E C 1.786 178.269 176.600 -0.195 0.000 0.997 218 E CA 1.533 57.775 56.400 -0.264 0.000 0.801 218 E CB -0.440 29.051 29.700 -0.349 0.000 0.746 218 E HN 0.752 nan 8.360 nan 0.000 0.450 219 Y N -0.263 119.926 120.300 -0.185 0.000 2.145 219 Y HA -0.186 4.367 4.550 0.005 0.000 0.286 219 Y C 2.229 178.000 175.900 -0.215 0.000 1.145 219 Y CA 0.326 58.313 58.100 -0.189 0.000 1.148 219 Y CB -0.100 38.234 38.460 -0.210 0.000 0.981 219 Y HN 0.107 nan 8.280 nan 0.000 0.507 220 I N 0.586 121.046 120.570 -0.183 0.000 2.151 220 I HA -0.339 3.834 4.170 0.005 0.000 0.243 220 I C 1.828 177.858 176.117 -0.144 0.000 1.080 220 I CA 1.504 62.626 61.300 -0.296 0.000 1.339 220 I CB -1.193 36.374 38.000 -0.722 0.000 1.039 220 I HN 0.376 nan 8.210 nan 0.000 0.409 221 N N 1.107 119.734 118.700 -0.122 0.000 2.142 221 N HA -0.120 4.623 4.740 0.005 0.000 0.186 221 N C 1.312 176.818 175.510 -0.007 0.000 1.023 221 N CA 1.169 54.191 53.050 -0.046 0.000 0.852 221 N CB -0.142 38.316 38.487 -0.047 0.000 0.998 221 N HN 0.495 nan 8.380 nan 0.000 0.424 222 N N -0.804 117.895 118.700 -0.003 0.000 2.193 222 N HA 0.170 4.913 4.740 0.005 0.000 0.210 222 N C 0.629 176.162 175.510 0.038 0.000 1.215 222 N CA 0.577 53.640 53.050 0.020 0.000 0.901 222 N CB 2.101 40.595 38.487 0.011 0.000 1.060 222 N HN 0.181 nan 8.380 nan 0.000 0.508 223 G N 1.310 110.139 108.800 0.048 0.000 2.663 223 G HA2 -0.153 3.810 3.960 0.005 0.000 0.686 223 G HA3 -0.153 3.810 3.960 0.005 0.000 0.686 223 G C -0.669 174.246 174.900 0.025 0.000 1.288 223 G CA -0.773 44.341 45.100 0.024 0.000 0.836 223 G HN 0.064 nan 8.290 nan 0.000 0.584 224 L N 0.000 121.159 121.223 -0.107 0.000 2.949 224 L HA 0.000 4.343 4.340 0.005 0.000 0.249 224 L CA 0.000 54.683 54.840 -0.261 0.000 0.813 224 L CB 0.000 41.836 42.059 -0.372 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502