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 1kqr_1_A DATA FIRST_RESID 65 DATA SEQUENCE LDGPYQPTTF NPPVDYWMLL APTAAGVVVE GTNNTDRWLA TILVEPNVTS DATA SEQUENCE ETRSYTLFGT QEQITIANAS QTQWKFIDVV KTTQNGSYSQ YGPLQSTPKL DATA SEQUENCE YAVMKHNGKI YTYNGETPNV TTKYYSTTNY DSVNMTAFCD FYIIPREEES DATA SEQUENCE TCTEYINNGL 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 65 L HA 0.000 nan 4.340 nan 0.000 0.249 65 L C 0.000 176.990 176.870 0.199 0.000 1.165 65 L CA 0.000 54.947 54.840 0.177 0.000 0.813 65 L CB 0.000 42.102 42.059 0.072 0.000 0.961 66 D N 3.112 123.675 120.400 0.271 0.000 2.359 66 D HA 0.773 5.416 4.640 0.005 0.000 0.230 66 D C 0.356 176.797 176.300 0.234 0.000 1.118 66 D CA 1.222 55.368 54.000 0.244 0.000 0.844 66 D CB 1.218 42.196 40.800 0.297 0.000 1.059 66 D HN 0.901 nan 8.370 nan 0.000 0.493 67 G N 3.227 111.967 108.800 -0.100 0.000 2.352 67 G HA2 0.154 4.117 3.960 0.005 0.000 0.283 67 G HA3 0.154 4.117 3.960 0.005 0.000 0.283 67 G C -2.866 171.758 174.900 -0.461 0.000 1.308 67 G CA -0.852 43.869 45.100 -0.632 0.000 0.892 67 G HN 0.452 nan 8.290 nan 0.000 0.504 68 P HA 0.495 nan 4.420 nan 0.000 0.278 68 P C -1.443 175.254 177.300 -1.006 0.000 1.238 68 P CA -0.014 62.406 63.100 -1.133 0.000 0.794 68 P CB 0.755 31.951 31.700 -0.841 0.000 0.955 69 Y N 0.153 119.895 120.300 -0.930 0.000 2.420 69 Y HA 0.225 4.778 4.550 0.005 0.000 0.334 69 Y C 1.387 176.869 175.900 -0.696 0.000 1.094 69 Y CA -0.565 56.989 58.100 -0.910 0.000 1.126 69 Y CB 1.672 39.227 38.460 -1.509 0.000 1.217 69 Y HN 0.388 nan 8.280 nan 0.000 0.462 70 Q N 2.676 122.342 119.800 -0.224 0.000 2.382 70 Q HA 0.431 4.774 4.340 0.005 0.000 0.229 70 Q C -2.699 173.355 176.000 0.091 0.000 1.006 70 Q CA -2.176 53.583 55.803 -0.075 0.000 0.916 70 Q CB 0.266 28.975 28.738 -0.048 0.000 1.235 70 Q HN 0.291 nan 8.270 nan 0.000 0.512 71 P HA -0.027 nan 4.420 nan 0.000 0.264 71 P C -0.826 176.534 177.300 0.100 0.000 1.183 71 P CA 0.649 63.838 63.100 0.149 0.000 0.763 71 P CB 0.742 32.498 31.700 0.093 0.000 0.807 72 T N 1.231 115.829 114.554 0.074 0.000 2.722 72 T HA 0.374 4.727 4.350 0.005 0.000 0.314 72 T C -1.427 173.277 174.700 0.007 0.000 1.675 72 T CA -0.453 61.669 62.100 0.037 0.000 1.003 72 T CB 0.656 69.562 68.868 0.063 0.000 1.602 72 T HN 0.128 nan 8.240 nan 0.000 0.496 73 T N 3.004 117.578 114.554 0.033 0.000 2.771 73 T HA 0.768 5.121 4.350 0.005 0.000 0.281 73 T C -0.795 174.023 174.700 0.197 0.000 0.982 73 T CA -0.397 61.734 62.100 0.052 0.000 0.978 73 T CB -0.039 68.828 68.868 -0.002 0.000 0.930 73 T HN 0.528 nan 8.240 nan 0.000 0.447 74 F N 0.922 120.801 119.950 -0.118 0.000 2.789 74 F HA 0.688 5.218 4.527 0.005 0.000 0.319 74 F C -1.097 174.637 175.800 -0.111 0.000 1.168 74 F CA -1.418 56.523 58.000 -0.098 0.000 0.934 74 F CB 1.464 40.411 39.000 -0.089 0.000 1.375 74 F HN 0.293 nan 8.300 nan 0.000 0.480 75 N N 2.803 121.284 118.700 -0.364 0.000 2.699 75 N HA 0.451 5.194 4.740 0.005 0.000 0.232 75 N C -2.989 172.157 175.510 -0.607 0.000 1.027 75 N CA -2.400 50.379 53.050 -0.451 0.000 0.920 75 N CB 0.653 39.018 38.487 -0.205 0.000 1.148 75 N HN 0.361 nan 8.380 nan 0.000 0.509 76 P HA 0.245 nan 4.420 nan 0.000 0.271 76 P C -2.682 174.456 177.300 -0.270 0.000 1.218 76 P CA -1.027 61.704 63.100 -0.615 0.000 0.780 76 P CB -0.119 31.230 31.700 -0.584 0.000 0.901 77 P HA -0.020 nan 4.420 nan 0.000 0.272 77 P C -0.008 177.305 177.300 0.021 0.000 1.223 77 P CA -0.076 62.967 63.100 -0.095 0.000 0.784 77 P CB 0.285 31.884 31.700 -0.168 0.000 0.923 78 V N -1.576 118.348 119.914 0.017 0.000 3.096 78 V HA 0.134 4.257 4.120 0.005 0.000 0.306 78 V C 0.299 176.500 176.094 0.178 0.000 1.088 78 V CA -0.034 62.310 62.300 0.073 0.000 1.129 78 V CB -0.867 30.999 31.823 0.071 0.000 1.014 78 V HN 0.639 nan 8.190 nan 0.000 0.486 79 D N 0.241 120.694 120.400 0.088 0.000 2.870 79 D HA -0.189 4.454 4.640 0.005 0.000 0.228 79 D C -0.807 175.357 176.300 -0.226 0.000 1.147 79 D CA 1.506 55.457 54.000 -0.080 0.000 0.757 79 D CB -1.773 39.011 40.800 -0.027 0.000 1.091 79 D HN 0.809 nan 8.370 nan 0.000 0.429 80 Y N -1.162 119.055 120.300 -0.139 0.000 2.442 80 Y HA 0.467 5.020 4.550 0.005 0.000 0.344 80 Y C -0.067 175.786 175.900 -0.077 0.000 0.976 80 Y CA -1.054 57.023 58.100 -0.037 0.000 1.040 80 Y CB 1.045 39.544 38.460 0.064 0.000 1.228 80 Y HN -0.120 nan 8.280 nan 0.000 0.451 81 W N 5.044 126.457 121.300 0.189 0.000 2.316 81 W HA 0.487 5.151 4.660 0.008 0.000 0.311 81 W C 0.041 176.712 176.519 0.254 0.000 1.217 81 W CA -0.634 56.824 57.345 0.188 0.000 1.199 81 W CB 1.028 30.589 29.460 0.167 0.000 1.202 81 W HN 0.320 nan 8.180 nan 0.000 0.528 82 M N 5.974 125.866 119.600 0.487 0.000 2.055 82 M HA 0.330 4.813 4.480 0.005 0.000 0.347 82 M C -1.243 175.298 176.300 0.402 0.000 1.123 82 M CA -0.935 54.614 55.300 0.415 0.000 1.035 82 M CB 0.240 32.973 32.600 0.222 0.000 1.484 82 M HN 0.383 nan 8.290 nan 0.000 0.428 83 L N 6.858 128.338 121.223 0.428 0.000 2.278 83 L HA 0.484 4.827 4.340 0.005 0.000 0.287 83 L C -1.636 175.462 176.870 0.381 0.000 1.072 83 L CA 0.077 55.103 54.840 0.311 0.000 0.819 83 L CB 0.643 42.848 42.059 0.243 0.000 1.176 83 L HN 0.736 nan 8.230 nan 0.000 0.435 84 L N 5.659 127.049 121.223 0.278 0.000 2.309 84 L HA 0.717 5.060 4.340 0.005 0.000 0.282 84 L C 0.302 177.312 176.870 0.233 0.000 1.036 84 L CA -0.329 54.687 54.840 0.293 0.000 0.806 84 L CB 1.665 43.884 42.059 0.267 0.000 1.220 84 L HN 0.758 nan 8.230 nan 0.000 0.429 85 A N 4.145 127.106 122.820 0.235 0.000 3.165 85 A HA 0.543 4.866 4.320 0.005 0.000 0.331 85 A C -2.408 175.249 177.584 0.121 0.000 1.034 85 A CA -1.250 50.889 52.037 0.169 0.000 0.906 85 A CB -0.482 18.641 19.000 0.206 0.000 1.054 85 A HN 0.389 nan 8.150 nan 0.000 0.484 86 P HA 0.159 nan 4.420 nan 0.000 0.272 86 P C 0.690 177.966 177.300 -0.040 0.000 1.223 86 P CA 0.297 63.431 63.100 0.057 0.000 0.784 86 P CB 1.224 32.964 31.700 0.067 0.000 0.923 87 T N -2.104 112.434 114.554 -0.027 0.000 2.969 87 T HA 0.454 4.807 4.350 0.005 0.000 0.250 87 T C 0.679 175.355 174.700 -0.040 0.000 1.021 87 T CA 0.041 62.116 62.100 -0.041 0.000 1.003 87 T CB 0.069 68.943 68.868 0.011 0.000 1.040 87 T HN 0.564 nan 8.240 nan 0.000 0.492 88 A N 0.953 123.760 122.820 -0.022 0.000 2.380 88 A HA 0.912 5.235 4.320 0.005 0.000 0.315 88 A C 0.174 177.774 177.584 0.027 0.000 1.101 88 A CA -0.666 51.392 52.037 0.035 0.000 0.771 88 A CB 1.112 20.141 19.000 0.050 0.000 1.287 88 A HN 0.689 nan 8.150 nan 0.000 0.436 89 A N 0.097 122.998 122.820 0.136 0.000 2.466 89 A HA 0.645 4.968 4.320 0.005 0.000 0.238 89 A C 0.997 178.635 177.584 0.089 0.000 1.074 89 A CA 1.000 53.127 52.037 0.151 0.000 0.774 89 A CB -0.279 18.849 19.000 0.213 0.000 1.015 89 A HN 2.851 nan 8.150 nan 0.000 0.498 90 G N -1.097 107.758 108.800 0.092 0.000 2.315 90 G HA2 0.302 4.265 3.960 0.005 0.000 0.296 90 G HA3 0.302 4.265 3.960 0.005 0.000 0.296 90 G C -0.699 174.198 174.900 -0.006 0.000 1.289 90 G CA -0.410 44.762 45.100 0.119 0.000 0.996 90 G HN 1.463 nan 8.290 nan 0.000 0.487 91 V N 0.840 120.704 119.914 -0.084 0.000 2.572 91 V HA 0.307 4.430 4.120 0.005 0.000 0.291 91 V C 1.553 177.632 176.094 -0.025 0.000 1.039 91 V CA 0.405 62.594 62.300 -0.185 0.000 1.055 91 V CB 1.011 32.573 31.823 -0.435 0.000 0.969 91 V HN 0.819 nan 8.190 nan 0.000 0.482 92 V N 4.856 124.837 119.914 0.112 0.000 2.581 92 V HA 0.216 4.339 4.120 0.005 0.000 0.240 92 V C 0.439 176.753 176.094 0.367 0.000 1.054 92 V CA 0.930 63.377 62.300 0.245 0.000 1.076 92 V CB 1.075 33.039 31.823 0.234 0.000 0.748 92 V HN 0.591 nan 8.190 nan 0.000 0.474 93 V N 0.691 120.797 119.914 0.320 0.000 3.147 93 V HA 0.581 4.704 4.120 0.005 0.000 0.299 93 V C -2.112 174.095 176.094 0.189 0.000 1.302 93 V CA -0.458 61.977 62.300 0.226 0.000 1.015 93 V CB 2.368 34.281 31.823 0.150 0.000 1.086 93 V HN 0.702 nan 8.190 nan 0.000 0.437 94 E N 3.804 124.062 120.200 0.097 0.000 2.366 94 E HA 0.826 5.179 4.350 0.005 0.000 0.278 94 E C -0.795 175.859 176.600 0.089 0.000 0.923 94 E CA -0.655 55.760 56.400 0.024 0.000 0.761 94 E CB 2.453 31.947 29.700 -0.343 0.000 1.231 94 E HN 1.208 nan 8.360 nan 0.000 0.443 95 G N 0.483 109.457 108.800 0.289 0.000 2.718 95 G HA2 0.579 4.542 3.960 0.005 0.000 0.295 95 G HA3 0.579 4.542 3.960 0.005 0.000 0.295 95 G C -1.468 173.571 174.900 0.232 0.000 1.421 95 G CA -0.289 44.953 45.100 0.237 0.000 0.902 95 G HN 0.507 nan 8.290 nan 0.000 0.501 96 T N -1.110 113.427 114.554 -0.029 0.000 2.894 96 T HA 0.437 4.790 4.350 0.005 0.000 0.309 96 T C 0.108 174.539 174.700 -0.448 0.000 1.208 96 T CA -0.423 61.389 62.100 -0.479 0.000 1.016 96 T CB 1.531 69.705 68.868 -1.157 0.000 1.192 96 T HN 0.692 nan 8.240 nan 0.000 0.491 97 N N 2.356 120.721 118.700 -0.560 0.000 2.270 97 N HA 0.131 4.874 4.740 0.005 0.000 0.198 97 N C 0.451 175.690 175.510 -0.451 0.000 1.117 97 N CA -0.114 52.702 53.050 -0.391 0.000 0.845 97 N CB -0.325 37.998 38.487 -0.273 0.000 0.980 97 N HN 0.656 nan 8.380 nan 0.000 0.486 98 N N -1.144 117.104 118.700 -0.754 0.000 2.863 98 N HA -0.202 4.541 4.740 0.005 0.000 0.245 98 N C 0.248 175.576 175.510 -0.302 0.000 1.001 98 N CA 1.812 54.550 53.050 -0.520 0.000 0.901 98 N CB -1.507 36.871 38.487 -0.181 0.000 1.124 98 N HN 0.738 nan 8.380 nan 0.000 0.582 99 T N -3.598 110.708 114.554 -0.414 0.000 3.361 99 T HA 0.088 4.441 4.350 0.005 0.000 0.241 99 T C 0.766 175.497 174.700 0.051 0.000 0.998 99 T CA 0.757 62.813 62.100 -0.074 0.000 1.215 99 T CB 0.084 68.911 68.868 -0.068 0.000 1.196 99 T HN 0.050 nan 8.240 nan 0.000 0.376 100 D N 0.178 120.546 120.400 -0.054 0.000 2.513 100 D HA 0.369 5.012 4.640 0.005 0.000 0.222 100 D C 0.308 176.645 176.300 0.063 0.000 1.210 100 D CA -0.452 53.595 54.000 0.078 0.000 0.825 100 D CB 0.473 41.299 40.800 0.044 0.000 1.037 100 D HN 0.334 nan 8.370 nan 0.000 0.506 101 R N 0.137 120.555 120.500 -0.137 0.000 2.515 101 R HA 0.419 4.762 4.340 0.005 0.000 0.278 101 R C -2.284 173.853 176.300 -0.272 0.000 1.107 101 R CA -0.488 55.577 56.100 -0.057 0.000 0.945 101 R CB 0.890 31.143 30.300 -0.078 0.000 1.219 101 R HN 0.046 nan 8.270 nan 0.000 0.434 102 W N 6.335 127.579 121.300 -0.093 0.000 2.739 102 W HA 0.570 5.233 4.660 0.005 0.000 0.331 102 W C -1.203 175.392 176.519 0.125 0.000 1.049 102 W CA -0.957 56.331 57.345 -0.094 0.000 1.234 102 W CB 2.223 31.509 29.460 -0.289 0.000 1.404 102 W HN 0.428 nan 8.180 nan 0.000 0.477 103 L N 3.203 124.690 121.223 0.441 0.000 2.436 103 L HA 0.831 5.174 4.340 0.005 0.000 0.268 103 L C -1.050 176.050 176.870 0.383 0.000 0.974 103 L CA -0.215 54.808 54.840 0.304 0.000 0.826 103 L CB 1.573 43.665 42.059 0.056 0.000 1.291 103 L HN 0.399 nan 8.230 nan 0.000 0.406 104 A N 2.797 125.778 122.820 0.267 0.000 2.374 104 A HA 0.755 5.078 4.320 0.005 0.000 0.305 104 A C -0.706 176.904 177.584 0.043 0.000 1.053 104 A CA -0.457 51.641 52.037 0.101 0.000 0.726 104 A CB 1.636 20.608 19.000 -0.047 0.000 1.229 104 A HN 0.589 nan 8.150 nan 0.000 0.431 105 T N 3.417 118.006 114.554 0.058 0.000 2.767 105 T HA 0.549 4.902 4.350 0.005 0.000 0.288 105 T C 0.205 174.871 174.700 -0.057 0.000 0.963 105 T CA 0.022 62.136 62.100 0.023 0.000 1.019 105 T CB 0.155 69.058 68.868 0.059 0.000 0.923 105 T HN 0.627 nan 8.240 nan 0.000 0.468 106 I N 1.248 121.735 120.570 -0.137 0.000 2.493 106 I HA 0.726 4.899 4.170 0.005 0.000 0.298 106 I C -0.896 175.127 176.117 -0.156 0.000 0.998 106 I CA -1.432 59.734 61.300 -0.224 0.000 1.137 106 I CB 1.325 39.015 38.000 -0.516 0.000 1.310 106 I HN 0.333 nan 8.210 nan 0.000 0.445 107 L N 7.142 128.269 121.223 -0.160 0.000 2.272 107 L HA 0.587 4.930 4.340 0.005 0.000 0.289 107 L C -0.731 176.102 176.870 -0.061 0.000 1.032 107 L CA -0.253 54.409 54.840 -0.296 0.000 0.810 107 L CB 1.418 43.224 42.059 -0.423 0.000 1.205 107 L HN 0.539 nan 8.230 nan 0.000 0.422 108 V N 4.494 124.394 119.914 -0.023 0.000 2.483 108 V HA 0.436 4.559 4.120 0.005 0.000 0.295 108 V C 0.076 176.225 176.094 0.093 0.000 1.035 108 V CA -0.846 61.490 62.300 0.060 0.000 0.896 108 V CB 1.610 33.447 31.823 0.024 0.000 0.986 108 V HN 0.752 nan 8.190 nan 0.000 0.447 109 E N 5.060 125.261 120.200 0.002 0.000 2.422 109 E HA 0.206 4.559 4.350 0.005 0.000 0.260 109 E C -2.471 173.913 176.600 -0.360 0.000 1.108 109 E CA -1.122 55.076 56.400 -0.337 0.000 0.943 109 E CB -0.068 29.467 29.700 -0.274 0.000 0.961 109 E HN 0.465 nan 8.360 nan 0.000 0.443 110 P HA -0.046 nan 4.420 nan 0.000 0.267 110 P C -0.720 176.449 177.300 -0.218 0.000 1.200 110 P CA 0.313 63.198 63.100 -0.359 0.000 0.772 110 P CB 0.309 31.758 31.700 -0.419 0.000 0.855 111 N N 1.072 119.689 118.700 -0.139 0.000 2.648 111 N HA -0.137 4.606 4.740 0.005 0.000 0.265 111 N C -1.670 173.794 175.510 -0.078 0.000 1.100 111 N CA 0.558 53.552 53.050 -0.095 0.000 0.715 111 N CB -1.228 37.200 38.487 -0.098 0.000 0.881 111 N HN 0.048 nan 8.380 nan 0.000 0.548 112 V N 2.016 121.895 119.914 -0.059 0.000 2.443 112 V HA 0.401 4.524 4.120 0.005 0.000 0.293 112 V C 0.687 176.765 176.094 -0.026 0.000 1.021 112 V CA -0.670 61.604 62.300 -0.042 0.000 0.848 112 V CB 1.828 33.630 31.823 -0.035 0.000 0.998 112 V HN 0.395 nan 8.190 nan 0.000 0.424 113 T N 2.957 117.496 114.554 -0.024 0.000 2.913 113 T HA 0.115 4.468 4.350 0.005 0.000 0.297 113 T C 0.677 175.371 174.700 -0.010 0.000 1.029 113 T CA 0.277 62.368 62.100 -0.016 0.000 1.104 113 T CB 1.018 69.876 68.868 -0.017 0.000 0.964 113 T HN 0.799 nan 8.240 nan 0.000 0.532 114 S N 2.691 118.388 115.700 -0.005 0.000 3.116 114 S HA -0.057 4.416 4.470 0.005 0.000 0.367 114 S C 0.048 174.647 174.600 -0.002 0.000 1.202 114 S CA 0.422 58.622 58.200 -0.000 0.000 1.018 114 S CB -0.571 62.629 63.200 0.000 0.000 0.726 114 S HN 0.754 nan 8.310 nan 0.000 0.506 115 E N 2.556 122.757 120.200 0.003 0.000 2.390 115 E HA 0.409 4.762 4.350 0.005 0.000 0.280 115 E C -1.432 175.170 176.600 0.005 0.000 0.992 115 E CA -1.118 55.280 56.400 -0.003 0.000 0.790 115 E CB 0.721 30.413 29.700 -0.013 0.000 1.248 115 E HN 0.325 nan 8.360 nan 0.000 0.447 116 T N 1.866 116.417 114.554 -0.004 0.000 2.806 116 T HA 0.457 4.810 4.350 0.005 0.000 0.290 116 T C -0.365 174.313 174.700 -0.036 0.000 0.966 116 T CA -0.540 61.559 62.100 -0.002 0.000 1.060 116 T CB 0.567 69.433 68.868 -0.002 0.000 0.927 116 T HN 0.284 nan 8.240 nan 0.000 0.485 117 R N 1.157 121.628 120.500 -0.048 0.000 2.854 117 R HA 0.659 5.002 4.340 0.005 0.000 0.271 117 R C -0.530 175.616 176.300 -0.256 0.000 0.994 117 R CA -0.816 55.165 56.100 -0.199 0.000 0.945 117 R CB 1.883 31.980 30.300 -0.338 0.000 1.194 117 R HN 0.539 nan 8.270 nan 0.000 0.476 118 S N 1.111 116.588 115.700 -0.372 0.000 2.462 118 S HA 0.529 5.002 4.470 0.005 0.000 0.294 118 S C -1.434 172.875 174.600 -0.485 0.000 1.144 118 S CA -0.392 57.641 58.200 -0.279 0.000 1.088 118 S CB 0.349 63.447 63.200 -0.170 0.000 1.009 118 S HN 0.408 nan 8.310 nan 0.000 0.484 119 Y N 1.274 121.521 120.300 -0.088 0.000 2.512 119 Y HA 0.359 4.912 4.550 0.005 0.000 0.348 119 Y C 0.472 176.297 175.900 -0.125 0.000 0.990 119 Y CA -0.932 57.093 58.100 -0.124 0.000 1.033 119 Y CB 2.146 40.510 38.460 -0.159 0.000 1.259 119 Y HN 0.416 nan 8.280 nan 0.000 0.461 120 T N 4.845 119.408 114.554 0.015 0.000 2.727 120 T HA 0.483 4.836 4.350 0.005 0.000 0.298 120 T C -0.533 174.120 174.700 -0.079 0.000 0.942 120 T CA -0.386 61.696 62.100 -0.029 0.000 0.997 120 T CB -0.357 68.476 68.868 -0.060 0.000 0.917 120 T HN 0.291 nan 8.240 nan 0.000 0.487 121 L N 4.171 125.382 121.223 -0.021 0.000 2.325 121 L HA 0.486 4.829 4.340 0.005 0.000 0.281 121 L C -0.218 176.760 176.870 0.180 0.000 1.004 121 L CA -1.057 53.750 54.840 -0.055 0.000 0.823 121 L CB 0.803 42.820 42.059 -0.071 0.000 1.236 121 L HN 0.685 nan 8.230 nan 0.000 0.415 122 F N 2.586 122.652 119.950 0.195 0.000 3.067 122 F HA -0.257 4.273 4.527 0.005 0.000 0.279 122 F C 1.494 177.398 175.800 0.173 0.000 0.945 122 F CA 0.930 59.070 58.000 0.234 0.000 0.948 122 F CB -1.743 37.448 39.000 0.318 0.000 0.898 122 F HN 0.898 nan 8.300 nan 0.000 0.746 123 G N -0.774 108.146 108.800 0.201 0.000 2.184 123 G HA2 -0.226 3.737 3.960 0.005 0.000 0.264 123 G HA3 -0.226 3.737 3.960 0.005 0.000 0.264 123 G C 0.196 175.169 174.900 0.122 0.000 0.975 123 G CA 0.638 45.829 45.100 0.152 0.000 0.642 123 G HN 1.275 nan 8.290 nan 0.000 0.536 124 T N -1.849 112.787 114.554 0.137 0.000 2.863 124 T HA 0.687 5.040 4.350 0.005 0.000 0.285 124 T C -0.263 174.487 174.700 0.083 0.000 1.009 124 T CA -0.595 61.568 62.100 0.106 0.000 0.989 124 T CB 2.116 71.057 68.868 0.123 0.000 1.004 124 T HN 0.340 nan 8.240 nan 0.000 0.455 125 Q N 1.818 121.650 119.800 0.054 0.000 2.313 125 Q HA 0.317 4.660 4.340 0.005 0.000 0.266 125 Q C -0.200 175.831 176.000 0.052 0.000 0.989 125 Q CA -0.082 55.741 55.803 0.034 0.000 0.890 125 Q CB 0.613 29.358 28.738 0.012 0.000 1.200 125 Q HN 0.537 nan 8.270 nan 0.000 0.396 126 E N 2.169 122.399 120.200 0.051 0.000 2.293 126 E HA 0.240 4.593 4.350 0.005 0.000 0.270 126 E C -0.906 175.730 176.600 0.060 0.000 0.879 126 E CA -0.849 55.592 56.400 0.069 0.000 0.756 126 E CB 1.865 31.595 29.700 0.048 0.000 1.208 126 E HN 0.404 nan 8.360 nan 0.000 0.428 127 Q N 1.922 121.759 119.800 0.062 0.000 2.278 127 Q HA 0.498 4.841 4.340 0.005 0.000 0.257 127 Q C -0.195 175.855 176.000 0.083 0.000 0.928 127 Q CA -0.421 55.411 55.803 0.049 0.000 0.932 127 Q CB 1.551 30.306 28.738 0.029 0.000 1.221 127 Q HN 0.409 nan 8.270 nan 0.000 0.434 128 I N 1.882 122.520 120.570 0.113 0.000 2.533 128 I HA 0.257 4.430 4.170 0.005 0.000 0.290 128 I C -0.118 176.063 176.117 0.108 0.000 1.056 128 I CA -0.535 60.838 61.300 0.122 0.000 1.057 128 I CB 2.129 40.221 38.000 0.154 0.000 1.240 128 I HN 0.316 nan 8.210 nan 0.000 0.423 129 T N 7.206 121.802 114.554 0.069 0.000 2.728 129 T HA 0.604 4.957 4.350 0.005 0.000 0.296 129 T C 0.039 174.769 174.700 0.051 0.000 0.940 129 T CA -0.198 61.932 62.100 0.050 0.000 1.013 129 T CB 0.431 69.317 68.868 0.030 0.000 0.912 129 T HN 0.469 nan 8.240 nan 0.000 0.484 130 I N 0.781 121.386 120.570 0.058 0.000 3.108 130 I HA 1.032 5.205 4.170 0.005 0.000 0.312 130 I C -0.482 175.653 176.117 0.030 0.000 1.095 130 I CA -1.537 59.793 61.300 0.051 0.000 1.000 130 I CB 1.757 39.809 38.000 0.086 0.000 1.229 130 I HN 0.644 nan 8.210 nan 0.000 0.454 131 A N 2.089 124.922 122.820 0.022 0.000 2.610 131 A HA 0.812 5.135 4.320 0.005 0.000 0.291 131 A C -1.788 175.800 177.584 0.007 0.000 1.086 131 A CA -0.553 51.490 52.037 0.009 0.000 0.677 131 A CB 1.548 20.551 19.000 0.005 0.000 1.278 131 A HN 0.850 nan 8.150 nan 0.000 0.414 132 N N -0.184 118.512 118.700 -0.006 0.000 2.571 132 N HA 0.494 5.237 4.740 0.005 0.000 0.286 132 N C 0.288 175.788 175.510 -0.017 0.000 1.138 132 N CA 0.239 53.283 53.050 -0.009 0.000 0.859 132 N CB 1.828 40.298 38.487 -0.027 0.000 1.414 132 N HN 0.890 nan 8.380 nan 0.000 0.529 133 A N 2.034 124.851 122.820 -0.004 0.000 2.067 133 A HA 0.023 4.346 4.320 0.005 0.000 0.219 133 A C 1.090 178.667 177.584 -0.012 0.000 1.158 133 A CA 0.607 52.641 52.037 -0.006 0.000 0.661 133 A CB -0.237 18.766 19.000 0.005 0.000 0.801 133 A HN 0.547 nan 8.150 nan 0.000 0.452 134 S N -0.737 114.955 115.700 -0.013 0.000 2.531 134 S HA 0.132 4.605 4.470 0.005 0.000 0.279 134 S C 0.935 175.507 174.600 -0.047 0.000 1.305 134 S CA -0.158 58.031 58.200 -0.019 0.000 1.058 134 S CB 0.938 64.135 63.200 -0.006 0.000 0.899 134 S HN 0.574 nan 8.310 nan 0.000 0.493 135 Q N 2.482 122.257 119.800 -0.042 0.000 2.230 135 Q HA -0.050 4.293 4.340 0.005 0.000 0.202 135 Q C 1.541 177.490 176.000 -0.084 0.000 0.963 135 Q CA 1.672 57.440 55.803 -0.058 0.000 0.866 135 Q CB 0.042 28.756 28.738 -0.040 0.000 0.931 135 Q HN 0.955 nan 8.270 nan 0.000 0.452 136 T N -4.082 110.427 114.554 -0.075 0.000 2.958 136 T HA 0.233 4.586 4.350 0.005 0.000 0.256 136 T C 0.399 175.031 174.700 -0.113 0.000 0.983 136 T CA -0.449 61.595 62.100 -0.093 0.000 0.924 136 T CB 0.398 69.240 68.868 -0.043 0.000 1.136 136 T HN 0.033 nan 8.240 nan 0.000 0.506 137 Q N 0.345 120.104 119.800 -0.068 0.000 2.222 137 Q HA 0.442 4.785 4.340 0.005 0.000 0.252 137 Q C -1.095 174.872 176.000 -0.054 0.000 0.926 137 Q CA -1.022 54.780 55.803 -0.001 0.000 0.899 137 Q CB 1.333 30.125 28.738 0.089 0.000 1.250 137 Q HN 0.426 nan 8.270 nan 0.000 0.441 138 W N 1.526 122.815 121.300 -0.019 0.000 2.093 138 W HA 0.210 4.872 4.660 0.004 0.000 0.352 138 W C 0.382 176.852 176.519 -0.082 0.000 1.294 138 W CA 0.103 57.387 57.345 -0.101 0.000 1.290 138 W CB 0.441 29.787 29.460 -0.192 0.000 1.149 138 W HN 0.317 nan 8.180 nan 0.000 0.606 139 K N 2.113 122.581 120.400 0.113 0.000 2.545 139 K HA 0.358 4.681 4.320 0.005 0.000 0.252 139 K C -1.708 174.865 176.600 -0.044 0.000 0.948 139 K CA -0.660 55.675 56.287 0.080 0.000 0.827 139 K CB 0.502 33.038 32.500 0.060 0.000 1.128 139 K HN 0.271 nan 8.250 nan 0.000 0.429 140 F N 5.716 125.688 119.950 0.037 0.000 2.411 140 F HA 0.371 4.900 4.527 0.004 0.000 0.350 140 F C 0.499 176.251 175.800 -0.081 0.000 1.114 140 F CA -0.721 57.190 58.000 -0.148 0.000 1.135 140 F CB 0.868 39.574 39.000 -0.491 0.000 1.120 140 F HN 0.335 nan 8.300 nan 0.000 0.495 141 I N -0.051 120.558 120.570 0.065 0.000 2.465 141 I HA 0.531 4.704 4.170 0.005 0.000 0.291 141 I C -1.153 175.014 176.117 0.085 0.000 1.014 141 I CA -0.980 60.373 61.300 0.088 0.000 1.093 141 I CB 1.787 39.805 38.000 0.030 0.000 1.267 141 I HN 0.280 nan 8.210 nan 0.000 0.431 142 D N 5.815 126.329 120.400 0.191 0.000 2.295 142 D HA 0.245 4.888 4.640 0.005 0.000 0.248 142 D C -0.470 175.924 176.300 0.156 0.000 1.154 142 D CA -0.036 54.069 54.000 0.174 0.000 0.857 142 D CB 2.701 43.637 40.800 0.225 0.000 1.117 142 D HN 0.364 nan 8.370 nan 0.000 0.468 143 V N 3.830 123.807 119.914 0.105 0.000 2.370 143 V HA 0.446 4.569 4.120 0.005 0.000 0.283 143 V C -0.366 175.915 176.094 0.311 0.000 1.023 143 V CA -0.414 61.980 62.300 0.155 0.000 0.857 143 V CB 1.236 33.036 31.823 -0.039 0.000 0.985 143 V HN 0.365 nan 8.190 nan 0.000 0.443 144 V N 4.526 124.671 119.914 0.385 0.000 2.962 144 V HA 0.833 4.956 4.120 0.005 0.000 0.313 144 V C -0.841 175.411 176.094 0.265 0.000 1.099 144 V CA -0.916 61.582 62.300 0.330 0.000 0.971 144 V CB 1.976 33.861 31.823 0.102 0.000 1.028 144 V HN 0.998 nan 8.190 nan 0.000 0.430 145 K N 0.468 120.948 120.400 0.134 0.000 2.482 145 K HA 0.720 5.043 4.320 0.005 0.000 0.257 145 K C -0.078 176.590 176.600 0.114 0.000 0.969 145 K CA -0.032 56.209 56.287 -0.077 0.000 0.842 145 K CB 2.166 34.321 32.500 -0.576 0.000 1.359 145 K HN 0.797 nan 8.250 nan 0.000 0.441 146 T N -2.875 111.719 114.554 0.067 0.000 3.040 146 T HA 0.125 4.478 4.350 0.005 0.000 0.266 146 T C 0.222 175.021 174.700 0.166 0.000 1.005 146 T CA 0.270 62.460 62.100 0.150 0.000 0.906 146 T CB -0.207 68.715 68.868 0.090 0.000 1.082 146 T HN 0.785 nan 8.240 nan 0.000 0.531 147 T N -2.028 112.540 114.554 0.023 0.000 2.868 147 T HA 0.420 4.773 4.350 0.005 0.000 0.306 147 T C 0.679 175.060 174.700 -0.531 0.000 1.224 147 T CA -0.739 61.340 62.100 -0.035 0.000 1.012 147 T CB 2.283 71.113 68.868 -0.064 0.000 1.221 147 T HN -0.034 nan 8.240 nan 0.000 0.499 148 Q N 0.559 120.026 119.800 -0.555 0.000 2.135 148 Q HA -0.124 4.219 4.340 0.005 0.000 0.204 148 Q C 0.893 176.494 176.000 -0.666 0.000 0.981 148 Q CA 1.734 56.982 55.803 -0.925 0.000 0.856 148 Q CB -0.069 28.488 28.738 -0.301 0.000 0.902 148 Q HN 0.639 nan 8.270 nan 0.000 0.425 149 N N -0.005 118.462 118.700 -0.387 0.000 2.238 149 N HA 0.133 4.876 4.740 0.005 0.000 0.222 149 N C -0.169 175.179 175.510 -0.271 0.000 1.133 149 N CA 0.498 53.375 53.050 -0.288 0.000 0.854 149 N CB 0.900 39.288 38.487 -0.165 0.000 1.041 149 N HN 0.187 nan 8.380 nan 0.000 0.510 150 G N -0.087 108.509 108.800 -0.339 0.000 2.599 150 G HA2 0.268 4.231 3.960 0.005 0.000 0.264 150 G HA3 0.268 4.231 3.960 0.005 0.000 0.264 150 G C 0.016 174.731 174.900 -0.308 0.000 1.200 150 G CA -0.166 44.778 45.100 -0.259 0.000 0.896 150 G HN 0.040 nan 8.290 nan 0.000 0.536 151 S N -0.922 114.667 115.700 -0.185 0.000 2.601 151 S HA 0.309 4.782 4.470 0.005 0.000 0.271 151 S C -0.711 173.801 174.600 -0.146 0.000 1.305 151 S CA -0.181 57.944 58.200 -0.125 0.000 1.022 151 S CB 0.646 63.832 63.200 -0.023 0.000 0.940 151 S HN 0.368 nan 8.310 nan 0.000 0.525 152 Y N 1.328 121.635 120.300 0.011 0.000 2.335 152 Y HA 0.285 4.838 4.550 0.005 0.000 0.331 152 Y C 0.976 176.906 175.900 0.051 0.000 1.094 152 Y CA 0.170 58.297 58.100 0.046 0.000 1.253 152 Y CB 0.816 39.307 38.460 0.051 0.000 1.203 152 Y HN 0.470 nan 8.280 nan 0.000 0.508 153 S N 2.608 118.457 115.700 0.249 0.000 2.566 153 S HA 0.449 4.922 4.470 0.005 0.000 0.298 153 S C -0.991 173.669 174.600 0.099 0.000 1.083 153 S CA -1.045 57.231 58.200 0.126 0.000 0.978 153 S CB 1.515 64.797 63.200 0.137 0.000 1.073 153 S HN 0.537 nan 8.310 nan 0.000 0.491 154 Q N 0.961 120.680 119.800 -0.134 0.000 2.282 154 Q HA 0.632 4.975 4.340 0.005 0.000 0.260 154 Q C -1.608 174.197 176.000 -0.325 0.000 0.964 154 Q CA -0.454 55.296 55.803 -0.087 0.000 0.880 154 Q CB 1.529 30.240 28.738 -0.046 0.000 1.286 154 Q HN 0.640 nan 8.270 nan 0.000 0.445 155 Y N -1.272 119.130 120.300 0.171 0.000 2.655 155 Y HA 0.435 4.988 4.550 0.005 0.000 0.336 155 Y C 0.642 176.695 175.900 0.255 0.000 1.154 155 Y CA -0.725 57.506 58.100 0.218 0.000 1.055 155 Y CB 1.688 40.358 38.460 0.349 0.000 1.295 155 Y HN 0.776 nan 8.280 nan 0.000 0.465 156 G N 2.321 111.365 108.800 0.405 0.000 2.395 156 G HA2 -0.202 3.761 3.960 0.005 0.000 0.292 156 G HA3 -0.202 3.761 3.960 0.005 0.000 0.292 156 G C -2.676 172.406 174.900 0.303 0.000 0.953 156 G CA -0.583 44.700 45.100 0.306 0.000 1.207 156 G HN 0.289 nan 8.290 nan 0.000 0.503 157 P HA 0.303 nan 4.420 nan 0.000 0.271 157 P C -0.221 177.240 177.300 0.268 0.000 1.216 157 P CA -0.383 62.858 63.100 0.234 0.000 0.776 157 P CB 1.746 33.543 31.700 0.162 0.000 0.881 158 L N 3.698 125.128 121.223 0.345 0.000 2.319 158 L HA 0.322 4.665 4.340 0.005 0.000 0.281 158 L C -0.223 176.865 176.870 0.363 0.000 1.005 158 L CA -0.285 54.782 54.840 0.379 0.000 0.828 158 L CB 1.231 43.601 42.059 0.518 0.000 1.227 158 L HN 0.210 nan 8.230 nan 0.000 0.415 159 Q N 3.260 123.219 119.800 0.265 0.000 2.279 159 Q HA 0.414 4.757 4.340 0.005 0.000 0.256 159 Q C -0.662 175.498 176.000 0.266 0.000 0.937 159 Q CA -0.014 55.928 55.803 0.231 0.000 0.933 159 Q CB 1.642 30.472 28.738 0.154 0.000 1.189 159 Q HN 0.694 nan 8.270 nan 0.000 0.417 160 S N 1.358 117.252 115.700 0.323 0.000 2.547 160 S HA 0.443 4.916 4.470 0.005 0.000 0.281 160 S C 0.312 175.128 174.600 0.359 0.000 1.118 160 S CA -0.414 57.991 58.200 0.342 0.000 0.947 160 S CB 1.534 65.031 63.200 0.496 0.000 1.053 160 S HN 0.493 nan 8.310 nan 0.000 0.482 161 T N 4.270 118.982 114.554 0.264 0.000 2.953 161 T HA 0.176 4.529 4.350 0.005 0.000 0.247 161 T C -1.368 173.478 174.700 0.244 0.000 1.029 161 T CA 0.795 63.054 62.100 0.265 0.000 1.144 161 T CB -0.769 68.196 68.868 0.162 0.000 0.870 161 T HN 0.514 nan 8.240 nan 0.000 0.446 162 P HA 0.108 nan 4.420 nan 0.000 0.230 162 P C 0.201 177.537 177.300 0.059 0.000 1.158 162 P CA 0.839 64.000 63.100 0.102 0.000 0.769 162 P CB -0.053 31.687 31.700 0.067 0.000 0.807 163 K N -2.356 118.086 120.400 0.069 0.000 3.339 163 K HA -0.140 4.183 4.320 0.005 0.000 0.299 163 K C -0.448 176.262 176.600 0.185 0.000 1.270 163 K CA 0.211 56.461 56.287 -0.061 0.000 0.875 163 K CB -2.125 30.129 32.500 -0.410 0.000 1.298 163 K HN 0.240 nan 8.250 nan 0.000 0.485 164 L N 0.445 121.756 121.223 0.147 0.000 2.334 164 L HA 0.634 4.977 4.340 0.005 0.000 0.273 164 L C -0.230 176.513 176.870 -0.211 0.000 1.013 164 L CA -1.098 53.750 54.840 0.013 0.000 0.816 164 L CB 1.044 43.076 42.059 -0.044 0.000 1.278 164 L HN -0.030 nan 8.230 nan 0.000 0.431 165 Y N 1.317 121.338 120.300 -0.464 0.000 2.638 165 Y HA 0.816 5.369 4.550 0.004 0.000 0.339 165 Y C -0.878 174.898 175.900 -0.207 0.000 1.084 165 Y CA -0.865 56.875 58.100 -0.601 0.000 1.068 165 Y CB 2.235 40.090 38.460 -1.009 0.000 1.294 165 Y HN 0.619 nan 8.280 nan 0.000 0.480 166 A N 1.814 124.365 122.820 -0.448 0.000 2.594 166 A HA 0.810 5.133 4.320 0.005 0.000 0.295 166 A C -2.205 175.492 177.584 0.189 0.000 1.071 166 A CA -0.591 51.452 52.037 0.010 0.000 0.685 166 A CB 1.425 20.442 19.000 0.028 0.000 1.285 166 A HN 0.570 nan 8.150 nan 0.000 0.405 167 V N 1.667 121.852 119.914 0.452 0.000 2.925 167 V HA 0.818 4.941 4.120 0.005 0.000 0.311 167 V C -0.373 175.869 176.094 0.245 0.000 1.104 167 V CA -0.387 62.143 62.300 0.384 0.000 0.954 167 V CB 2.027 33.998 31.823 0.247 0.000 1.022 167 V HN 1.084 nan 8.190 nan 0.000 0.427 168 M N 3.001 122.568 119.600 -0.055 0.000 2.421 168 M HA 0.592 5.075 4.480 0.005 0.000 0.287 168 M C -1.761 174.486 176.300 -0.089 0.000 1.183 168 M CA -0.675 54.435 55.300 -0.317 0.000 0.916 168 M CB 2.454 34.309 32.600 -1.241 0.000 1.701 168 M HN 0.559 nan 8.290 nan 0.000 0.470 169 K N 3.053 123.447 120.400 -0.010 0.000 2.262 169 K HA 0.405 4.728 4.320 0.005 0.000 0.282 169 K C -1.327 175.455 176.600 0.302 0.000 1.066 169 K CA -0.281 56.119 56.287 0.188 0.000 0.901 169 K CB 0.635 33.186 32.500 0.085 0.000 1.089 169 K HN 0.578 nan 8.250 nan 0.000 0.476 170 H N 2.084 121.264 119.070 0.183 0.000 3.026 170 H HA 0.169 4.728 4.556 0.005 0.000 0.352 170 H C -0.736 174.418 175.328 -0.290 0.000 1.090 170 H CA -0.659 55.371 56.048 -0.030 0.000 1.268 170 H CB 0.851 30.425 29.762 -0.314 0.000 1.816 170 H HN 0.572 nan 8.280 nan 0.000 0.518 171 N N 3.516 121.606 118.700 -1.016 0.000 2.705 171 N HA -0.181 4.562 4.740 0.005 0.000 0.255 171 N C 0.867 175.835 175.510 -0.904 0.000 1.008 171 N CA 2.257 54.723 53.050 -0.974 0.000 0.742 171 N CB -1.218 36.721 38.487 -0.913 0.000 0.906 171 N HN 1.433 nan 8.380 nan 0.000 0.541 172 G N -1.091 106.779 108.800 -1.550 0.000 2.148 172 G HA2 -0.323 3.640 3.960 0.005 0.000 0.254 172 G HA3 -0.323 3.640 3.960 0.005 0.000 0.254 172 G C -0.035 174.619 174.900 -0.410 0.000 0.981 172 G CA 0.930 45.530 45.100 -0.833 0.000 0.670 172 G HN 0.753 nan 8.290 nan 0.000 0.528 173 K N -1.134 119.047 120.400 -0.364 0.000 2.495 173 K HA 0.748 5.071 4.320 0.005 0.000 0.268 173 K C -0.658 176.005 176.600 0.105 0.000 1.008 173 K CA -1.073 55.157 56.287 -0.095 0.000 0.882 173 K CB 1.916 34.257 32.500 -0.264 0.000 1.443 173 K HN 0.072 nan 8.250 nan 0.000 0.447 174 I N 2.162 122.817 120.570 0.143 0.000 2.362 174 I HA 0.304 4.477 4.170 0.005 0.000 0.289 174 I C -1.071 175.183 176.117 0.229 0.000 0.994 174 I CA -0.740 60.694 61.300 0.223 0.000 1.158 174 I CB 0.677 38.805 38.000 0.212 0.000 1.315 174 I HN 0.395 nan 8.210 nan 0.000 0.451 175 Y N 4.037 124.406 120.300 0.114 0.000 2.361 175 Y HA 0.543 5.096 4.550 0.004 0.000 0.332 175 Y C 0.747 176.786 175.900 0.231 0.000 1.101 175 Y CA -0.509 57.671 58.100 0.134 0.000 1.137 175 Y CB 1.985 40.419 38.460 -0.043 0.000 1.207 175 Y HN 0.536 nan 8.280 nan 0.000 0.463 176 T N -1.429 113.368 114.554 0.404 0.000 2.883 176 T HA 0.530 4.883 4.350 0.005 0.000 0.296 176 T C -1.152 173.608 174.700 0.100 0.000 1.117 176 T CA -0.964 61.310 62.100 0.289 0.000 1.006 176 T CB 0.952 70.013 68.868 0.321 0.000 1.191 176 T HN 0.336 nan 8.240 nan 0.000 0.508 177 Y N 1.250 121.429 120.300 -0.202 0.000 2.314 177 Y HA 0.541 5.094 4.550 0.005 0.000 0.334 177 Y C 1.221 177.170 175.900 0.083 0.000 1.266 177 Y CA 0.217 58.237 58.100 -0.133 0.000 1.391 177 Y CB 0.818 39.087 38.460 -0.318 0.000 1.306 177 Y HN 0.837 nan 8.280 nan 0.000 0.558 178 N N -0.654 118.183 118.700 0.228 0.000 2.927 178 N HA 0.472 5.215 4.740 0.005 0.000 0.248 178 N C -0.437 175.185 175.510 0.187 0.000 1.443 178 N CA 0.392 53.575 53.050 0.223 0.000 0.870 178 N CB 1.933 40.509 38.487 0.149 0.000 1.444 178 N HN 0.845 nan 8.380 nan 0.000 0.519 179 G N 1.312 110.215 108.800 0.173 0.000 2.513 179 G HA2 -0.157 3.806 3.960 0.005 0.000 0.227 179 G HA3 -0.157 3.806 3.960 0.005 0.000 0.227 179 G C -1.096 173.894 174.900 0.149 0.000 1.176 179 G CA 0.052 45.234 45.100 0.137 0.000 0.967 179 G HN 0.761 nan 8.290 nan 0.000 0.587 180 E N 0.425 120.701 120.200 0.125 0.000 2.260 180 E HA 0.554 4.907 4.350 0.005 0.000 0.266 180 E C 0.511 177.177 176.600 0.109 0.000 0.887 180 E CA 0.003 56.476 56.400 0.122 0.000 0.777 180 E CB 1.141 30.897 29.700 0.095 0.000 1.205 180 E HN 0.964 nan 8.360 nan 0.000 0.414 181 T N 1.811 116.439 114.554 0.122 0.000 2.932 181 T HA 0.212 4.565 4.350 0.005 0.000 0.312 181 T C -1.608 173.138 174.700 0.076 0.000 1.071 181 T CA -1.063 61.093 62.100 0.094 0.000 1.128 181 T CB 1.079 70.009 68.868 0.104 0.000 0.984 181 T HN 0.369 nan 8.240 nan 0.000 0.549 182 P HA 0.253 nan 4.420 nan 0.000 0.243 182 P C -0.527 176.793 177.300 0.034 0.000 1.672 182 P CA -0.416 62.708 63.100 0.040 0.000 1.000 182 P CB -0.059 31.659 31.700 0.030 0.000 1.562 183 N N 0.734 119.463 118.700 0.048 0.000 2.642 183 N HA 0.114 4.857 4.740 0.005 0.000 0.308 183 N C 0.310 175.859 175.510 0.064 0.000 1.914 183 N CA -0.190 52.888 53.050 0.045 0.000 0.893 183 N CB 2.016 40.527 38.487 0.040 0.000 1.322 183 N HN 0.055 nan 8.380 nan 0.000 0.490 184 V N -0.798 119.164 119.914 0.081 0.000 3.185 184 V HA 0.626 4.749 4.120 0.005 0.000 0.305 184 V C 0.896 177.059 176.094 0.114 0.000 1.090 184 V CA -0.111 62.265 62.300 0.127 0.000 1.107 184 V CB 1.023 32.963 31.823 0.195 0.000 1.061 184 V HN 0.369 nan 8.190 nan 0.000 0.480 185 T N -0.179 114.437 114.554 0.104 0.000 2.693 185 T HA 0.818 5.171 4.350 0.005 0.000 0.278 185 T C -0.108 174.557 174.700 -0.058 0.000 0.994 185 T CA -0.090 62.028 62.100 0.031 0.000 1.033 185 T CB 1.505 70.393 68.868 0.033 0.000 1.342 185 T HN 1.442 nan 8.240 nan 0.000 0.538 186 T N -1.243 113.264 114.554 -0.079 0.000 2.901 186 T HA 0.809 5.162 4.350 0.005 0.000 0.293 186 T C -1.125 173.595 174.700 0.034 0.000 1.084 186 T CA -0.965 61.081 62.100 -0.089 0.000 1.008 186 T CB 2.119 70.953 68.868 -0.056 0.000 1.170 186 T HN 1.106 nan 8.240 nan 0.000 0.509 187 K N 0.163 120.577 120.400 0.023 0.000 2.466 187 K HA 0.613 4.936 4.320 0.005 0.000 0.260 187 K C -1.725 174.686 176.600 -0.315 0.000 1.011 187 K CA -0.915 55.254 56.287 -0.196 0.000 0.871 187 K CB 1.922 34.275 32.500 -0.246 0.000 1.404 187 K HN 0.915 nan 8.250 nan 0.000 0.450 188 Y N -2.220 117.683 120.300 -0.662 0.000 2.615 188 Y HA 0.687 5.240 4.550 0.005 0.000 0.341 188 Y C -1.815 173.531 175.900 -0.924 0.000 1.089 188 Y CA -1.397 56.184 58.100 -0.865 0.000 1.049 188 Y CB 1.234 38.911 38.460 -1.304 0.000 1.296 188 Y HN 0.484 nan 8.280 nan 0.000 0.470 189 Y N 0.233 120.513 120.300 -0.034 0.000 2.331 189 Y HA 0.527 5.080 4.550 0.005 0.000 0.326 189 Y C -0.141 175.752 175.900 -0.011 0.000 1.020 189 Y CA -1.123 56.951 58.100 -0.044 0.000 1.136 189 Y CB 2.272 40.701 38.460 -0.052 0.000 1.157 189 Y HN 0.696 nan 8.280 nan 0.000 0.444 190 S N 2.035 117.802 115.700 0.111 0.000 2.549 190 S HA 0.370 4.843 4.470 0.005 0.000 0.286 190 S C -0.107 174.521 174.600 0.046 0.000 1.314 190 S CA 0.072 58.291 58.200 0.032 0.000 1.062 190 S CB 0.305 63.511 63.200 0.010 0.000 0.865 190 S HN 0.593 nan 8.310 nan 0.000 0.498 191 T N 3.001 117.570 114.554 0.024 0.000 3.143 191 T HA 0.264 4.617 4.350 0.005 0.000 0.312 191 T C -0.229 174.495 174.700 0.040 0.000 0.986 191 T CA -0.649 61.473 62.100 0.036 0.000 1.024 191 T CB 1.390 70.300 68.868 0.069 0.000 1.030 191 T HN 0.496 nan 8.240 nan 0.000 0.448 192 T N 4.025 118.583 114.554 0.008 0.000 2.918 192 T HA 0.166 4.519 4.350 0.005 0.000 0.302 192 T C 0.823 175.530 174.700 0.011 0.000 1.045 192 T CA -0.307 61.799 62.100 0.011 0.000 1.114 192 T CB 0.088 68.948 68.868 -0.013 0.000 0.965 192 T HN 0.715 nan 8.240 nan 0.000 0.540 193 N N 0.636 119.356 118.700 0.033 0.000 2.727 193 N HA -0.221 4.522 4.740 0.005 0.000 0.249 193 N C 0.677 176.160 175.510 -0.044 0.000 1.048 193 N CA 1.061 54.101 53.050 -0.016 0.000 0.714 193 N CB -1.735 36.712 38.487 -0.066 0.000 0.959 193 N HN 0.952 nan 8.380 nan 0.000 0.544 194 Y N 0.582 120.835 120.300 -0.079 0.000 2.256 194 Y HA -0.216 4.337 4.550 0.005 0.000 0.288 194 Y C 1.827 177.680 175.900 -0.079 0.000 1.155 194 Y CA 1.742 59.797 58.100 -0.075 0.000 1.203 194 Y CB -0.229 38.195 38.460 -0.060 0.000 0.980 194 Y HN 0.203 nan 8.280 nan 0.000 0.530 195 D N 0.664 120.399 120.400 -1.108 0.000 2.264 195 D HA -0.149 4.494 4.640 0.005 0.000 0.208 195 D C 1.470 177.505 176.300 -0.442 0.000 0.966 195 D CA 1.261 54.699 54.000 -0.936 0.000 0.864 195 D CB -0.629 39.675 40.800 -0.826 0.000 0.933 195 D HN 0.563 nan 8.370 nan 0.000 0.499 196 S N -0.301 115.210 115.700 -0.314 0.000 2.572 196 S HA 0.228 4.701 4.470 0.005 0.000 0.228 196 S C 0.612 175.093 174.600 -0.199 0.000 0.963 196 S CA -0.674 57.394 58.200 -0.221 0.000 0.939 196 S CB 0.026 63.126 63.200 -0.167 0.000 0.804 196 S HN 0.013 nan 8.310 nan 0.000 0.480 197 V N 3.565 123.355 119.914 -0.206 0.000 2.529 197 V HA 0.108 4.231 4.120 0.005 0.000 0.292 197 V C 0.406 176.381 176.094 -0.199 0.000 1.028 197 V CA -0.084 62.110 62.300 -0.177 0.000 1.074 197 V CB -0.028 31.712 31.823 -0.138 0.000 0.958 197 V HN 0.538 nan 8.190 nan 0.000 0.481 198 N N 5.191 123.788 118.700 -0.171 0.000 2.518 198 N HA 0.426 5.169 4.740 0.005 0.000 0.283 198 N C -0.665 174.742 175.510 -0.172 0.000 1.119 198 N CA -0.719 52.212 53.050 -0.198 0.000 0.983 198 N CB 0.946 39.360 38.487 -0.121 0.000 1.139 198 N HN 0.449 nan 8.380 nan 0.000 0.465 199 M N 1.415 120.856 119.600 -0.264 0.000 2.364 199 M HA 0.249 4.732 4.480 0.005 0.000 0.334 199 M C -0.424 175.767 176.300 -0.183 0.000 1.107 199 M CA -0.419 54.759 55.300 -0.203 0.000 0.988 199 M CB 1.445 33.883 32.600 -0.269 0.000 1.673 199 M HN 0.309 nan 8.290 nan 0.000 0.441 200 T N 2.463 116.901 114.554 -0.194 0.000 2.770 200 T HA 0.613 4.966 4.350 0.005 0.000 0.297 200 T C 0.033 174.425 174.700 -0.513 0.000 0.997 200 T CA -0.500 61.391 62.100 -0.349 0.000 0.949 200 T CB 0.842 69.437 68.868 -0.454 0.000 0.941 200 T HN 0.694 nan 8.240 nan 0.000 0.457 201 A N 2.789 125.352 122.820 -0.429 0.000 2.328 201 A HA 0.660 4.983 4.320 0.005 0.000 0.284 201 A C 0.074 177.434 177.584 -0.373 0.000 1.160 201 A CA -0.509 51.339 52.037 -0.316 0.000 0.818 201 A CB 0.022 18.868 19.000 -0.257 0.000 1.087 201 A HN 0.891 nan 8.150 nan 0.000 0.504 202 F N 1.217 121.205 119.950 0.063 0.000 2.641 202 F HA 0.240 4.769 4.527 0.005 0.000 0.302 202 F C 0.860 176.710 175.800 0.085 0.000 1.098 202 F CA -0.064 57.973 58.000 0.062 0.000 1.318 202 F CB 0.277 39.297 39.000 0.032 0.000 1.035 202 F HN 0.751 nan 8.300 nan 0.000 0.551 203 C N -3.453 115.985 119.300 0.230 0.000 3.336 203 C HA 0.534 4.997 4.460 0.005 0.000 0.339 203 C C -0.680 174.445 174.990 0.226 0.000 1.468 203 C CA -1.396 57.740 59.018 0.197 0.000 1.287 203 C CB 0.881 28.732 27.740 0.185 0.000 1.682 203 C HN -0.028 nan 8.230 nan 0.000 0.451 204 D N 1.038 121.522 120.400 0.140 0.000 2.382 204 D HA 0.591 5.234 4.640 0.005 0.000 0.240 204 D C -0.322 176.074 176.300 0.160 0.000 1.146 204 D CA 0.620 54.648 54.000 0.047 0.000 0.897 204 D CB 0.395 41.139 40.800 -0.094 0.000 1.197 204 D HN 0.669 nan 8.370 nan 0.000 0.432 205 F N -0.922 118.957 119.950 -0.119 0.000 2.685 205 F HA 0.645 5.174 4.527 0.004 0.000 0.315 205 F C -1.589 174.107 175.800 -0.175 0.000 1.126 205 F CA -1.194 56.794 58.000 -0.020 0.000 0.950 205 F CB 0.971 40.043 39.000 0.120 0.000 1.360 205 F HN 0.144 nan 8.300 nan 0.000 0.469 206 Y N 1.084 121.589 120.300 0.343 0.000 2.633 206 Y HA 0.749 5.303 4.550 0.006 0.000 0.339 206 Y C -0.633 175.531 175.900 0.440 0.000 1.045 206 Y CA -1.415 56.844 58.100 0.265 0.000 1.098 206 Y CB 1.886 40.410 38.460 0.107 0.000 1.296 206 Y HN 0.407 nan 8.280 nan 0.000 0.494 207 I N 3.311 124.220 120.570 0.565 0.000 2.466 207 I HA 0.437 4.610 4.170 0.005 0.000 0.289 207 I C -0.870 175.541 176.117 0.490 0.000 1.026 207 I CA -0.769 60.844 61.300 0.521 0.000 1.078 207 I CB 1.408 39.659 38.000 0.418 0.000 1.249 207 I HN 0.509 nan 8.210 nan 0.000 0.429 208 I N 7.616 128.489 120.570 0.505 0.000 2.499 208 I HA 0.332 4.505 4.170 0.005 0.000 0.288 208 I C -2.376 173.903 176.117 0.270 0.000 1.048 208 I CA -1.909 59.622 61.300 0.384 0.000 1.062 208 I CB 2.902 41.102 38.000 0.333 0.000 1.238 208 I HN 0.238 nan 8.210 nan 0.000 0.426 209 P HA 0.082 nan 4.420 nan 0.000 0.272 209 P C 0.299 177.487 177.300 -0.188 0.000 1.223 209 P CA -0.278 62.507 63.100 -0.524 0.000 0.784 209 P CB 1.036 32.479 31.700 -0.430 0.000 0.923 210 R N 1.659 121.982 120.500 -0.294 0.000 2.127 210 R HA -0.198 4.145 4.340 0.005 0.000 0.238 210 R C 1.574 177.835 176.300 -0.064 0.000 1.134 210 R CA 1.732 57.758 56.100 -0.125 0.000 0.975 210 R CB -0.262 29.852 30.300 -0.310 0.000 0.865 210 R HN 0.406 nan 8.270 nan 0.000 0.447 211 E N 0.354 120.488 120.200 -0.110 0.000 2.209 211 E HA -0.163 4.190 4.350 0.005 0.000 0.196 211 E C 0.660 177.244 176.600 -0.028 0.000 0.993 211 E CA 1.132 57.494 56.400 -0.065 0.000 0.819 211 E CB 0.123 29.784 29.700 -0.065 0.000 0.745 211 E HN 0.305 nan 8.360 nan 0.000 0.477 212 E N 0.221 120.417 120.200 -0.007 0.000 2.423 212 E HA 0.001 4.354 4.350 0.005 0.000 0.198 212 E C 0.750 177.365 176.600 0.024 0.000 1.038 212 E CA -0.011 56.394 56.400 0.008 0.000 1.011 212 E CB 0.255 29.969 29.700 0.024 0.000 1.118 212 E HN 0.390 nan 8.360 nan 0.000 0.451 213 E N 0.795 121.031 120.200 0.059 0.000 2.160 213 E HA -0.169 4.184 4.350 0.005 0.000 0.195 213 E C 1.216 177.789 176.600 -0.047 0.000 0.991 213 E CA 1.166 57.606 56.400 0.066 0.000 0.810 213 E CB 0.229 30.032 29.700 0.171 0.000 0.742 213 E HN -0.001 nan 8.360 nan 0.000 0.466 214 S N -0.313 115.355 115.700 -0.053 0.000 2.399 214 S HA -0.127 4.346 4.470 0.005 0.000 0.231 214 S C 1.884 176.382 174.600 -0.169 0.000 1.022 214 S CA 1.454 59.599 58.200 -0.090 0.000 0.983 214 S CB -0.221 62.935 63.200 -0.073 0.000 0.803 214 S HN 0.382 nan 8.310 nan 0.000 0.480 215 T N 0.591 115.033 114.554 -0.188 0.000 2.812 215 T HA -0.103 4.250 4.350 0.005 0.000 0.264 215 T C 2.050 176.470 174.700 -0.468 0.000 1.042 215 T CA 1.129 63.018 62.100 -0.351 0.000 1.140 215 T CB -0.630 68.095 68.868 -0.239 0.000 0.870 215 T HN 0.543 nan 8.240 nan 0.000 0.445 216 C N 1.700 120.860 119.300 -0.233 0.000 2.413 216 C HA -0.131 4.332 4.460 0.005 0.000 0.276 216 C C 2.965 177.728 174.990 -0.379 0.000 1.236 216 C CA 1.549 60.434 59.018 -0.222 0.000 1.735 216 C CB -1.406 26.143 27.740 -0.319 0.000 2.031 216 C HN 0.559 nan 8.230 nan 0.000 0.474 217 T N 0.091 114.461 114.554 -0.305 0.000 2.788 217 T HA -0.189 4.164 4.350 0.005 0.000 0.268 217 T C 1.623 176.177 174.700 -0.243 0.000 1.044 217 T CA 2.004 63.957 62.100 -0.244 0.000 1.139 217 T CB -0.386 68.452 68.868 -0.049 0.000 0.867 217 T HN 0.708 nan 8.240 nan 0.000 0.454 218 E N 0.434 120.469 120.200 -0.274 0.000 2.077 218 E HA -0.104 4.249 4.350 0.005 0.000 0.193 218 E C 1.724 178.195 176.600 -0.216 0.000 0.989 218 E CA 1.409 57.655 56.400 -0.258 0.000 0.800 218 E CB -0.431 29.066 29.700 -0.337 0.000 0.746 218 E HN 0.739 nan 8.360 nan 0.000 0.452 219 Y N -0.277 119.911 120.300 -0.187 0.000 2.181 219 Y HA -0.167 4.385 4.550 0.004 0.000 0.288 219 Y C 2.122 177.892 175.900 -0.216 0.000 1.146 219 Y CA 0.335 58.319 58.100 -0.193 0.000 1.164 219 Y CB -0.059 38.268 38.460 -0.221 0.000 0.982 219 Y HN 0.120 nan 8.280 nan 0.000 0.515 220 I N 0.390 120.848 120.570 -0.187 0.000 2.226 220 I HA -0.293 3.880 4.170 0.005 0.000 0.245 220 I C 1.706 177.752 176.117 -0.118 0.000 1.100 220 I CA 1.360 62.495 61.300 -0.275 0.000 1.374 220 I CB -1.095 36.497 38.000 -0.681 0.000 1.057 220 I HN 0.365 nan 8.210 nan 0.000 0.413 221 N N 1.158 119.798 118.700 -0.100 0.000 2.270 221 N HA -0.090 4.653 4.740 0.005 0.000 0.181 221 N C 1.096 176.607 175.510 0.001 0.000 1.016 221 N CA 0.962 53.994 53.050 -0.030 0.000 0.870 221 N CB -0.044 38.422 38.487 -0.034 0.000 0.979 221 N HN 0.464 nan 8.380 nan 0.000 0.431 222 N N -0.770 117.930 118.700 0.000 0.000 2.118 222 N HA 0.178 4.921 4.740 0.005 0.000 0.226 222 N C 0.495 176.032 175.510 0.044 0.000 1.305 222 N CA 0.477 53.540 53.050 0.022 0.000 0.890 222 N CB 2.086 40.577 38.487 0.005 0.000 1.118 222 N HN 0.148 nan 8.380 nan 0.000 0.511 223 G N 1.265 110.099 108.800 0.057 0.000 2.707 223 G HA2 -0.173 3.790 3.960 0.005 0.000 0.686 223 G HA3 -0.173 3.790 3.960 0.005 0.000 0.686 223 G C -0.545 174.410 174.900 0.092 0.000 1.315 223 G CA -0.761 44.368 45.100 0.049 0.000 0.832 223 G HN 0.072 nan 8.290 nan 0.000 0.573 224 L N 0.000 121.196 121.223 -0.046 0.000 2.949 224 L HA 0.000 4.343 4.340 0.005 0.000 0.249 224 L CA 0.000 54.735 54.840 -0.175 0.000 0.813 224 L CB 0.000 41.825 42.059 -0.391 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502