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 1jym_1_G DATA FIRST_RESID 63 DATA SEQUENCE DEIKIVKYPD PILRRRSEVT NFDDNLKRVV RKXFDIXYES KGIGLSAPQV DATA SEQUENCE NISKRIIVWN ALYEKRKEEN ERIFINPSIV EQSLVKLKLI EGCLSFGIEG DATA SEQUENCE KVERPSIVSI SYYDINGYKH LKILKGIHSR IFQHEFDHLN GTLFIDKXTQ DATA SEQUENCE VDKKKVRPKL NELIRDYKAT HS 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 63 D HA 0.000 nan 4.640 nan 0.000 0.175 63 D C 0.000 176.300 176.300 -0.001 0.000 2.045 63 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 63 D CB 0.000 40.805 40.800 0.008 0.000 0.688 64 E N 0.664 120.859 120.200 -0.009 0.000 2.313 64 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 64 E C 0.140 176.737 176.600 -0.006 0.000 1.038 64 E CA -0.690 55.706 56.400 -0.007 0.000 0.863 64 E CB 1.647 31.340 29.700 -0.011 0.000 1.060 64 E HN 0.031 nan 8.360 nan 0.000 0.402 65 I N 3.643 124.213 120.570 0.000 0.000 3.078 65 I HA 0.100 4.270 4.170 -0.000 0.000 0.296 65 I C -1.046 175.069 176.117 -0.003 0.000 1.195 65 I CA 0.125 61.427 61.300 0.004 0.000 1.542 65 I CB -0.695 37.312 38.000 0.012 0.000 1.414 65 I HN 0.163 nan 8.210 nan 0.000 0.598 66 K N 3.610 124.002 120.400 -0.012 0.000 2.604 66 K HA 0.349 4.669 4.320 -0.000 0.000 0.247 66 K C -0.894 175.687 176.600 -0.031 0.000 0.956 66 K CA -0.804 55.472 56.287 -0.017 0.000 0.896 66 K CB 2.352 34.843 32.500 -0.016 0.000 1.131 66 K HN 0.227 nan 8.250 nan 0.000 0.440 67 I N 3.140 123.690 120.570 -0.032 0.000 2.581 67 I HA 0.095 4.265 4.170 -0.000 0.000 0.288 67 I C 0.018 176.103 176.117 -0.053 0.000 1.047 67 I CA -0.339 60.930 61.300 -0.050 0.000 1.374 67 I CB 1.094 39.068 38.000 -0.044 0.000 1.423 67 I HN 0.335 nan 8.210 nan 0.000 0.549 68 V N 3.853 123.721 119.914 -0.076 0.000 2.966 68 V HA 0.723 4.843 4.120 -0.000 0.000 0.317 68 V C -0.279 175.752 176.094 -0.105 0.000 1.070 68 V CA -0.742 61.513 62.300 -0.076 0.000 1.008 68 V CB 1.607 33.380 31.823 -0.082 0.000 1.070 68 V HN 0.671 nan 8.190 nan 0.000 0.457 69 K N -0.265 120.064 120.400 -0.119 0.000 2.313 69 K HA 0.438 4.758 4.320 -0.000 0.000 0.235 69 K C 0.426 176.861 176.600 -0.276 0.000 1.035 69 K CA -0.410 55.771 56.287 -0.177 0.000 0.868 69 K CB 0.977 33.416 32.500 -0.103 0.000 1.232 69 K HN 0.775 nan 8.250 nan 0.000 0.459 70 Y N 1.949 121.906 120.300 -0.571 0.000 2.002 70 Y HA -0.202 4.348 4.550 -0.000 0.000 0.268 70 Y C -0.959 174.701 175.900 -0.399 0.000 1.177 70 Y CA 1.725 59.419 58.100 -0.678 0.000 1.111 70 Y CB -0.396 37.582 38.460 -0.804 0.000 0.952 70 Y HN 0.463 nan 8.280 nan 0.000 0.491 71 P HA 0.057 nan 4.420 nan 0.000 0.256 71 P C -0.901 175.778 177.300 -1.035 0.000 1.384 71 P CA 0.330 62.775 63.100 -1.092 0.000 0.879 71 P CB -0.086 30.978 31.700 -1.060 0.000 1.403 72 D N 1.281 121.220 120.400 -0.767 0.000 2.351 72 D HA 0.066 4.706 4.640 -0.000 0.000 0.251 72 D C -1.571 174.566 176.300 -0.270 0.000 1.137 72 D CA -1.674 52.024 54.000 -0.502 0.000 0.879 72 D CB 1.505 42.167 40.800 -0.230 0.000 1.181 72 D HN -0.002 nan 8.370 nan 0.000 0.448 73 P HA 0.056 nan 4.420 nan 0.000 0.237 73 P C 1.472 178.744 177.300 -0.047 0.000 1.178 73 P CA 0.143 63.193 63.100 -0.083 0.000 0.766 73 P CB 0.242 31.924 31.700 -0.030 0.000 0.876 74 I N -0.958 119.586 120.570 -0.044 0.000 2.315 74 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 74 I C 1.605 177.702 176.117 -0.033 0.000 1.117 74 I CA 1.189 62.470 61.300 -0.032 0.000 1.404 74 I CB -0.202 37.779 38.000 -0.031 0.000 1.071 74 I HN -0.169 nan 8.210 nan 0.000 0.419 75 L N 0.814 122.013 121.223 -0.039 0.000 2.353 75 L HA -0.088 4.252 4.340 -0.000 0.000 0.220 75 L C 2.127 179.019 176.870 0.036 0.000 1.133 75 L CA 1.508 56.348 54.840 -0.001 0.000 0.798 75 L CB -0.961 41.100 42.059 0.005 0.000 0.922 75 L HN 0.231 nan 8.230 nan 0.000 0.445 76 R N -1.310 119.195 120.500 0.007 0.000 2.362 76 R HA 0.193 4.533 4.340 -0.000 0.000 0.227 76 R C 0.697 176.994 176.300 -0.005 0.000 0.905 76 R CA -0.048 56.059 56.100 0.013 0.000 1.067 76 R CB 0.334 30.638 30.300 0.007 0.000 1.078 76 R HN 0.309 nan 8.270 nan 0.000 0.516 77 R N 0.517 121.009 120.500 -0.013 0.000 2.580 77 R HA 0.248 4.588 4.340 -0.000 0.000 0.267 77 R C 0.363 176.645 176.300 -0.029 0.000 1.125 77 R CA -0.531 55.557 56.100 -0.020 0.000 1.188 77 R CB 0.744 31.032 30.300 -0.020 0.000 1.155 77 R HN -0.248 nan 8.270 nan 0.000 0.586 78 R N 0.819 121.299 120.500 -0.032 0.000 2.229 78 R HA 0.177 4.517 4.340 -0.000 0.000 0.332 78 R C -0.772 175.502 176.300 -0.043 0.000 0.989 78 R CA -0.042 56.032 56.100 -0.044 0.000 0.842 78 R CB 1.430 31.707 30.300 -0.038 0.000 1.119 78 R HN 0.535 nan 8.270 nan 0.000 0.456 79 S N 2.509 118.176 115.700 -0.054 0.000 2.572 79 S HA 0.064 4.534 4.470 -0.000 0.000 0.279 79 S C -0.190 174.385 174.600 -0.043 0.000 1.341 79 S CA -0.063 58.107 58.200 -0.049 0.000 1.043 79 S CB 0.644 63.811 63.200 -0.055 0.000 0.887 79 S HN 0.439 nan 8.310 nan 0.000 0.516 80 E N 1.058 121.234 120.200 -0.041 0.000 2.222 80 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 80 E C -0.496 176.072 176.600 -0.053 0.000 0.982 80 E CA -0.933 55.441 56.400 -0.044 0.000 0.842 80 E CB 1.164 30.837 29.700 -0.045 0.000 1.144 80 E HN 0.478 nan 8.360 nan 0.000 0.397 81 V N 0.674 120.552 119.914 -0.059 0.000 2.673 81 V HA 0.023 4.143 4.120 -0.000 0.000 0.303 81 V C 0.496 176.510 176.094 -0.133 0.000 1.046 81 V CA -0.251 62.002 62.300 -0.079 0.000 1.126 81 V CB 0.474 32.246 31.823 -0.085 0.000 0.934 81 V HN 0.577 nan 8.190 nan 0.000 0.487 82 T N 4.459 118.930 114.554 -0.137 0.000 2.869 82 T HA 0.245 4.595 4.350 -0.000 0.000 0.295 82 T C 0.928 175.452 174.700 -0.293 0.000 0.987 82 T CA -0.214 61.774 62.100 -0.187 0.000 1.109 82 T CB 0.549 69.352 68.868 -0.108 0.000 0.932 82 T HN 0.882 nan 8.240 nan 0.000 0.518 83 N N 1.933 120.337 118.700 -0.493 0.000 2.607 83 N HA 0.107 4.847 4.740 -0.000 0.000 0.207 83 N C -0.153 175.053 175.510 -0.508 0.000 1.040 83 N CA 0.523 53.189 53.050 -0.641 0.000 0.947 83 N CB -0.028 37.806 38.487 -1.087 0.000 1.293 83 N HN 0.472 nan 8.380 nan 0.000 0.446 84 F N 2.195 122.119 119.950 -0.044 0.000 2.413 84 F HA 0.308 4.835 4.527 -0.000 0.000 0.359 84 F C -0.131 175.646 175.800 -0.037 0.000 1.122 84 F CA -1.123 56.853 58.000 -0.039 0.000 1.160 84 F CB 0.086 39.069 39.000 -0.028 0.000 1.146 84 F HN -0.186 nan 8.300 nan 0.000 0.514 85 D N 2.537 122.979 120.400 0.070 0.000 2.639 85 D HA 0.312 4.952 4.640 -0.000 0.000 0.233 85 D C -0.986 175.334 176.300 0.033 0.000 1.161 85 D CA 0.097 54.110 54.000 0.022 0.000 1.003 85 D CB 0.117 40.897 40.800 -0.033 0.000 1.034 85 D HN 0.508 nan 8.370 nan 0.000 0.514 86 D N 0.113 120.551 120.400 0.064 0.000 2.787 86 D HA 0.150 4.790 4.640 -0.000 0.000 0.215 86 D C -0.950 175.379 176.300 0.049 0.000 1.246 86 D CA -0.622 53.405 54.000 0.045 0.000 0.798 86 D CB 0.759 41.578 40.800 0.032 0.000 1.649 86 D HN -0.085 nan 8.370 nan 0.000 0.507 87 N N 2.769 121.492 118.700 0.038 0.000 2.667 87 N HA -0.175 4.565 4.740 -0.000 0.000 0.263 87 N C -0.560 174.973 175.510 0.039 0.000 1.038 87 N CA 0.835 53.906 53.050 0.034 0.000 0.749 87 N CB -0.360 38.141 38.487 0.024 0.000 0.892 87 N HN 0.579 nan 8.380 nan 0.000 0.546 88 L N -0.556 120.693 121.223 0.043 0.000 4.061 88 L HA 0.035 4.375 4.340 -0.000 0.000 0.403 88 L C 1.125 178.019 176.870 0.040 0.000 1.233 88 L CA -0.156 54.710 54.840 0.043 0.000 1.323 88 L CB 0.269 42.360 42.059 0.054 0.000 1.460 88 L HN 0.100 nan 8.230 nan 0.000 0.601 89 K N -0.001 120.426 120.400 0.044 0.000 2.519 89 K HA -0.032 4.288 4.320 -0.000 0.000 0.196 89 K C 1.630 178.267 176.600 0.060 0.000 1.041 89 K CA 0.655 56.974 56.287 0.053 0.000 0.954 89 K CB -0.020 32.514 32.500 0.058 0.000 0.774 89 K HN 0.346 nan 8.250 nan 0.000 0.480 90 R N 0.639 121.169 120.500 0.049 0.000 2.148 90 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 90 R C 2.108 178.433 176.300 0.041 0.000 1.088 90 R CA 0.719 56.848 56.100 0.049 0.000 0.985 90 R CB -0.262 30.061 30.300 0.038 0.000 0.880 90 R HN 0.010 nan 8.270 nan 0.000 0.451 91 V N 0.486 120.417 119.914 0.028 0.000 2.379 91 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 91 V C 2.252 178.339 176.094 -0.011 0.000 1.044 91 V CA 1.406 63.710 62.300 0.007 0.000 1.036 91 V CB -0.163 31.661 31.823 0.001 0.000 0.664 91 V HN 0.087 nan 8.190 nan 0.000 0.453 92 V N -0.144 119.770 119.914 -0.000 0.000 2.594 92 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 92 V C 2.559 178.694 176.094 0.068 0.000 1.069 92 V CA 1.819 64.105 62.300 -0.024 0.000 1.082 92 V CB -0.795 31.046 31.823 0.030 0.000 0.680 92 V HN 0.396 nan 8.190 nan 0.000 0.469 93 R N 0.448 121.019 120.500 0.119 0.000 2.075 93 R HA 0.049 4.389 4.340 -0.000 0.000 0.226 93 R C 1.389 177.770 176.300 0.136 0.000 1.114 93 R CA 0.843 57.054 56.100 0.185 0.000 0.972 93 R CB -0.202 30.180 30.300 0.137 0.000 0.869 93 R HN 0.363 nan 8.270 nan 0.000 0.437 97 D N 1.522 122.050 120.400 0.214 0.000 2.103 97 D HA -0.101 4.539 4.640 -0.000 0.000 0.190 97 D C 1.283 177.665 176.300 0.135 0.000 0.997 97 D CA 1.423 55.547 54.000 0.206 0.000 0.833 97 D CB -0.262 40.627 40.800 0.147 0.000 0.961 97 D HN -0.058 nan 8.370 nan 0.000 0.447 101 E N -0.508 119.823 120.200 0.218 0.000 2.371 101 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 101 E C 0.675 177.332 176.600 0.096 0.000 1.012 101 E CA 1.282 57.767 56.400 0.141 0.000 0.860 101 E CB -0.015 29.749 29.700 0.106 0.000 0.811 101 E HN 0.124 nan 8.360 nan 0.000 0.502 102 S N 0.791 116.531 115.700 0.067 0.000 2.614 102 S HA 0.135 4.605 4.470 -0.000 0.000 0.230 102 S C -0.344 174.265 174.600 0.015 0.000 0.952 102 S CA -0.320 57.897 58.200 0.028 0.000 0.949 102 S CB -0.067 63.128 63.200 -0.008 0.000 0.786 102 S HN 0.252 nan 8.310 nan 0.000 0.478 103 K N 0.971 121.414 120.400 0.071 0.000 3.078 103 K HA -0.171 4.149 4.320 -0.000 0.000 0.261 103 K C 0.457 176.926 176.600 -0.218 0.000 0.947 103 K CA 0.440 56.796 56.287 0.115 0.000 0.702 103 K CB -2.046 30.567 32.500 0.189 0.000 1.318 103 K HN 0.487 nan 8.250 nan 0.000 0.473 104 G N 0.031 108.584 108.800 -0.411 0.000 2.441 104 G HA2 0.559 4.519 3.960 -0.000 0.000 0.334 104 G HA3 0.559 4.519 3.960 -0.000 0.000 0.334 104 G C 0.553 174.888 174.900 -0.941 0.000 1.161 104 G CA -0.743 44.022 45.100 -0.558 0.000 0.935 104 G HN 0.178 nan 8.290 nan 0.000 0.488 105 I N -0.144 120.024 120.570 -0.670 0.000 2.731 105 I HA 0.331 4.501 4.170 -0.000 0.000 0.260 105 I C 1.197 177.277 176.117 -0.062 0.000 1.138 105 I CA 0.708 61.798 61.300 -0.350 0.000 1.461 105 I CB 0.280 38.216 38.000 -0.106 0.000 1.128 105 I HN 0.537 nan 8.210 nan 0.000 0.438 106 G N 0.243 108.981 108.800 -0.103 0.000 2.658 106 G HA2 0.612 4.572 3.960 -0.000 0.000 0.292 106 G HA3 0.612 4.572 3.960 -0.000 0.000 0.292 106 G C -2.041 172.839 174.900 -0.034 0.000 1.320 106 G CA -0.385 44.733 45.100 0.030 0.000 0.933 106 G HN 0.042 nan 8.290 nan 0.000 0.476 107 L N 0.367 121.584 121.223 -0.010 0.000 2.545 107 L HA 0.699 5.039 4.340 -0.000 0.000 0.258 107 L C -0.054 176.772 176.870 -0.074 0.000 0.942 107 L CA -0.459 54.331 54.840 -0.083 0.000 0.855 107 L CB 2.259 44.225 42.059 -0.155 0.000 1.374 107 L HN 0.866 nan 8.230 nan 0.000 0.411 108 S N 2.695 118.332 115.700 -0.106 0.000 2.621 108 S HA 0.798 5.268 4.470 -0.000 0.000 0.302 108 S C 1.013 175.528 174.600 -0.141 0.000 1.093 108 S CA -0.061 58.079 58.200 -0.101 0.000 1.017 108 S CB 1.744 64.906 63.200 -0.062 0.000 1.077 108 S HN 1.077 nan 8.310 nan 0.000 0.517 109 A N 2.000 124.755 122.820 -0.110 0.000 1.908 109 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 109 A C -0.563 176.959 177.584 -0.103 0.000 1.181 109 A CA 1.643 53.620 52.037 -0.100 0.000 0.627 109 A CB -2.218 16.738 19.000 -0.073 0.000 0.818 109 A HN 0.739 nan 8.150 nan 0.000 0.445 110 P HA -0.190 nan 4.420 nan 0.000 0.218 110 P C 1.200 178.413 177.300 -0.146 0.000 1.146 110 P CA 1.399 64.433 63.100 -0.110 0.000 0.820 110 P CB -0.146 31.491 31.700 -0.105 0.000 0.778 111 Q N -0.960 118.716 119.800 -0.207 0.000 2.435 111 Q HA 0.004 4.344 4.340 -0.000 0.000 0.207 111 Q C 1.030 176.949 176.000 -0.136 0.000 0.956 111 Q CA 0.866 56.540 55.803 -0.215 0.000 0.917 111 Q CB 0.039 28.602 28.738 -0.292 0.000 0.997 111 Q HN 0.261 nan 8.270 nan 0.000 0.497 112 V N -2.825 117.023 119.914 -0.110 0.000 3.006 112 V HA 0.276 4.396 4.120 -0.000 0.000 0.357 112 V C 0.221 176.281 176.094 -0.057 0.000 1.377 112 V CA -0.405 61.850 62.300 -0.076 0.000 1.198 112 V CB -0.255 31.527 31.823 -0.070 0.000 1.216 112 V HN 0.384 nan 8.190 nan 0.000 0.520 113 N N 0.759 119.423 118.700 -0.060 0.000 2.776 113 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 113 N C -0.395 175.094 175.510 -0.035 0.000 1.111 113 N CA 0.744 53.770 53.050 -0.041 0.000 0.711 113 N CB -0.528 37.944 38.487 -0.025 0.000 1.065 113 N HN 0.677 nan 8.380 nan 0.000 0.556 114 I N 1.155 121.698 120.570 -0.045 0.000 2.411 114 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 114 I C 0.564 176.656 176.117 -0.041 0.000 1.012 114 I CA -0.288 60.989 61.300 -0.037 0.000 1.119 114 I CB 1.706 39.683 38.000 -0.038 0.000 1.261 114 I HN -0.044 nan 8.210 nan 0.000 0.448 115 S N 5.501 121.181 115.700 -0.033 0.000 4.069 115 S HA 0.202 4.672 4.470 -0.000 0.000 0.192 115 S C -0.102 174.476 174.600 -0.037 0.000 1.441 115 S CA -0.146 58.033 58.200 -0.036 0.000 0.994 115 S CB -0.766 62.416 63.200 -0.029 0.000 1.456 115 S HN 0.324 nan 8.310 nan 0.000 0.458 116 K N 1.320 121.696 120.400 -0.040 0.000 2.375 116 K HA 0.401 4.721 4.320 -0.000 0.000 0.249 116 K C -0.106 176.474 176.600 -0.033 0.000 0.942 116 K CA -0.703 55.561 56.287 -0.039 0.000 0.806 116 K CB 0.930 33.408 32.500 -0.036 0.000 1.227 116 K HN 0.149 nan 8.250 nan 0.000 0.430 117 R N 2.886 123.374 120.500 -0.020 0.000 4.860 117 R HA 0.251 4.591 4.340 -0.000 0.000 0.191 117 R C -0.213 176.108 176.300 0.035 0.000 1.936 117 R CA 0.097 56.202 56.100 0.008 0.000 1.609 117 R CB -0.783 29.538 30.300 0.035 0.000 1.392 117 R HN 0.399 nan 8.270 nan 0.000 0.844 118 I N 1.039 121.612 120.570 0.005 0.000 2.493 118 I HA 0.448 4.618 4.170 -0.000 0.000 0.298 118 I C 0.062 176.169 176.117 -0.017 0.000 0.998 118 I CA -0.874 60.428 61.300 0.004 0.000 1.137 118 I CB 1.853 39.836 38.000 -0.029 0.000 1.310 118 I HN 0.075 nan 8.210 nan 0.000 0.445 119 I N 5.756 126.324 120.570 -0.003 0.000 2.607 119 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 119 I C -0.803 175.307 176.117 -0.012 0.000 1.129 119 I CA -0.738 60.559 61.300 -0.005 0.000 1.042 119 I CB 2.397 40.386 38.000 -0.020 0.000 1.242 119 I HN 0.341 nan 8.210 nan 0.000 0.421 120 V N 2.604 122.472 119.914 -0.076 0.000 3.102 120 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 120 V C -1.511 174.669 176.094 0.143 0.000 1.135 120 V CA -0.545 61.662 62.300 -0.155 0.000 1.022 120 V CB 1.948 33.297 31.823 -0.791 0.000 1.056 120 V HN 1.001 nan 8.190 nan 0.000 0.436 121 W N 0.820 122.213 121.300 0.156 0.000 2.937 121 W HA 0.814 5.473 4.660 -0.000 0.000 0.360 121 W C -1.965 174.758 176.519 0.340 0.000 1.215 121 W CA -0.720 56.746 57.345 0.201 0.000 1.183 121 W CB 1.298 30.835 29.460 0.129 0.000 1.458 121 W HN 0.803 nan 8.180 nan 0.000 0.574 122 N N 0.379 119.480 118.700 0.668 0.000 2.655 122 N HA 0.385 5.125 4.740 -0.000 0.000 0.277 122 N C 0.199 176.040 175.510 0.552 0.000 1.177 122 N CA 0.202 53.583 53.050 0.551 0.000 0.882 122 N CB 1.882 40.638 38.487 0.448 0.000 1.481 122 N HN 0.936 nan 8.380 nan 0.000 0.547 123 A N 3.287 126.416 122.820 0.515 0.000 2.070 123 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 123 A C 0.740 178.461 177.584 0.227 0.000 1.159 123 A CA 0.966 53.185 52.037 0.303 0.000 0.656 123 A CB -0.207 18.909 19.000 0.195 0.000 0.800 123 A HN 0.598 nan 8.150 nan 0.000 0.453 124 L N 0.314 121.675 121.223 0.230 0.000 2.709 124 L HA 0.232 4.572 4.340 -0.000 0.000 0.236 124 L C 0.642 177.596 176.870 0.141 0.000 1.266 124 L CA -0.529 54.365 54.840 0.090 0.000 0.987 124 L CB 0.083 42.183 42.059 0.069 0.000 1.306 124 L HN 0.613 nan 8.230 nan 0.000 0.467 125 Y N -1.400 119.022 120.300 0.203 0.000 2.475 125 Y HA 0.074 4.624 4.550 -0.000 0.000 0.289 125 Y C 1.790 177.785 175.900 0.159 0.000 1.121 125 Y CA 0.170 58.452 58.100 0.303 0.000 1.257 125 Y CB -0.208 38.458 38.460 0.343 0.000 1.026 125 Y HN 0.298 nan 8.280 nan 0.000 0.555 126 E N 1.419 121.283 120.200 -0.560 0.000 2.265 126 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 126 E C -0.200 176.310 176.600 -0.151 0.000 0.996 126 E CA 1.004 57.177 56.400 -0.378 0.000 0.832 126 E CB 0.014 29.455 29.700 -0.432 0.000 0.756 126 E HN 0.565 nan 8.360 nan 0.000 0.491 127 K N 1.016 121.344 120.400 -0.119 0.000 2.756 127 K HA 0.313 4.632 4.320 -0.000 0.000 0.218 127 K C -1.074 175.472 176.600 -0.091 0.000 1.057 127 K CA -0.339 55.893 56.287 -0.092 0.000 1.056 127 K CB 1.407 33.864 32.500 -0.072 0.000 1.235 127 K HN -0.101 nan 8.250 nan 0.000 0.547 128 R N 1.616 122.010 120.500 -0.178 0.000 2.679 128 R HA 0.271 4.611 4.340 -0.000 0.000 0.268 128 R C -0.326 175.870 176.300 -0.174 0.000 1.044 128 R CA -0.101 55.830 56.100 -0.282 0.000 1.105 128 R CB 0.377 30.190 30.300 -0.812 0.000 0.989 128 R HN 0.360 nan 8.270 nan 0.000 0.447 129 K N 1.616 121.951 120.400 -0.107 0.000 2.582 129 K HA 0.049 4.369 4.320 -0.000 0.000 0.259 129 K C -1.225 175.344 176.600 -0.052 0.000 0.973 129 K CA -0.518 55.729 56.287 -0.068 0.000 0.880 129 K CB 1.924 34.405 32.500 -0.032 0.000 1.310 129 K HN 0.746 nan 8.250 nan 0.000 0.443 130 E N 2.648 122.807 120.200 -0.068 0.000 2.436 130 E HA -0.026 4.324 4.350 -0.000 0.000 0.262 130 E C -0.527 176.041 176.600 -0.053 0.000 1.063 130 E CA -0.001 56.352 56.400 -0.078 0.000 0.944 130 E CB 0.299 29.961 29.700 -0.063 0.000 0.950 130 E HN 0.583 nan 8.360 nan 0.000 0.444 131 E N 0.072 120.235 120.200 -0.060 0.000 3.801 131 E HA -0.324 4.026 4.350 -0.000 0.000 0.319 131 E C 0.231 176.821 176.600 -0.018 0.000 0.784 131 E CA 1.036 57.412 56.400 -0.039 0.000 1.183 131 E CB -1.591 28.093 29.700 -0.026 0.000 1.601 131 E HN 0.739 nan 8.360 nan 0.000 0.441 132 N N 0.015 118.714 118.700 -0.003 0.000 2.184 132 N HA 0.032 4.772 4.740 -0.000 0.000 0.206 132 N C -0.270 175.283 175.510 0.072 0.000 1.151 132 N CA -0.092 52.989 53.050 0.051 0.000 0.878 132 N CB 0.596 39.128 38.487 0.075 0.000 1.014 132 N HN 0.156 nan 8.380 nan 0.000 0.512 133 E N 0.983 121.176 120.200 -0.010 0.000 2.343 133 E HA 0.218 4.567 4.350 -0.000 0.000 0.269 133 E C -0.429 176.153 176.600 -0.030 0.000 1.047 133 E CA -0.014 56.368 56.400 -0.029 0.000 0.874 133 E CB 0.886 30.387 29.700 -0.330 0.000 1.033 133 E HN 0.109 nan 8.360 nan 0.000 0.409 134 R N 3.095 123.567 120.500 -0.047 0.000 2.468 134 R HA 0.397 4.737 4.340 -0.000 0.000 0.302 134 R C -0.833 175.252 176.300 -0.357 0.000 1.041 134 R CA -0.527 55.358 56.100 -0.358 0.000 0.899 134 R CB 0.431 30.361 30.300 -0.616 0.000 1.167 134 R HN 0.426 nan 8.270 nan 0.000 0.483 135 I N 3.325 123.651 120.570 -0.407 0.000 2.321 135 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 135 I C -0.620 175.190 176.117 -0.512 0.000 0.998 135 I CA -0.509 60.626 61.300 -0.276 0.000 1.227 135 I CB 0.607 38.551 38.000 -0.092 0.000 1.368 135 I HN 0.339 nan 8.210 nan 0.000 0.466 136 F N 7.054 126.872 119.950 -0.218 0.000 2.513 136 F HA 0.500 5.027 4.527 -0.000 0.000 0.358 136 F C -0.133 175.702 175.800 0.058 0.000 1.118 136 F CA -0.542 57.367 58.000 -0.152 0.000 1.037 136 F CB 0.867 39.691 39.000 -0.294 0.000 1.276 136 F HN 0.199 nan 8.300 nan 0.000 0.446 137 I N 3.819 124.581 120.570 0.319 0.000 2.440 137 I HA 0.235 4.405 4.170 -0.000 0.000 0.294 137 I C 0.338 176.671 176.117 0.359 0.000 0.995 137 I CA -0.263 61.195 61.300 0.264 0.000 1.306 137 I CB 0.527 38.641 38.000 0.191 0.000 1.407 137 I HN 0.492 nan 8.210 nan 0.000 0.501 138 N N 3.529 122.374 118.700 0.241 0.000 2.699 138 N HA -0.140 4.600 4.740 -0.000 0.000 0.256 138 N C -2.360 173.393 175.510 0.406 0.000 0.993 138 N CA 0.312 53.510 53.050 0.247 0.000 0.759 138 N CB -1.347 37.195 38.487 0.092 0.000 0.906 138 N HN 0.402 nan 8.380 nan 0.000 0.541 139 P HA 0.342 nan 4.420 nan 0.000 0.278 139 P C -0.221 177.344 177.300 0.441 0.000 1.258 139 P CA -0.174 63.225 63.100 0.499 0.000 0.811 139 P CB 1.621 33.625 31.700 0.505 0.000 1.063 140 S N 0.009 115.864 115.700 0.259 0.000 2.579 140 S HA 0.556 5.026 4.470 -0.000 0.000 0.272 140 S C -0.887 173.630 174.600 -0.139 0.000 1.141 140 S CA -0.822 57.433 58.200 0.092 0.000 0.843 140 S CB 0.720 64.028 63.200 0.179 0.000 1.122 140 S HN 0.267 nan 8.310 nan 0.000 0.468 141 I N 4.157 124.579 120.570 -0.246 0.000 2.307 141 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 141 I C 1.399 177.463 176.117 -0.090 0.000 1.054 141 I CA -0.399 60.757 61.300 -0.240 0.000 1.218 141 I CB 1.501 39.352 38.000 -0.249 0.000 1.398 141 I HN 0.642 nan 8.210 nan 0.000 0.475 142 V N 3.287 123.158 119.914 -0.073 0.000 2.407 142 V HA 0.157 4.277 4.120 -0.000 0.000 0.245 142 V C 0.795 176.873 176.094 -0.028 0.000 1.041 142 V CA 1.398 63.682 62.300 -0.027 0.000 1.040 142 V CB -0.026 31.788 31.823 -0.015 0.000 0.671 142 V HN 0.695 nan 8.190 nan 0.000 0.455 143 E N -0.203 119.968 120.200 -0.048 0.000 2.433 143 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 143 E C -1.504 175.064 176.600 -0.053 0.000 0.976 143 E CA -0.476 55.902 56.400 -0.036 0.000 0.793 143 E CB 2.437 32.121 29.700 -0.026 0.000 1.311 143 E HN 0.788 nan 8.360 nan 0.000 0.460 144 Q N -1.027 118.751 119.800 -0.036 0.000 2.462 144 Q HA 0.583 4.923 4.340 -0.000 0.000 0.285 144 Q C -0.504 175.482 176.000 -0.024 0.000 1.035 144 Q CA -0.910 54.870 55.803 -0.038 0.000 0.799 144 Q CB 1.540 30.259 28.738 -0.032 0.000 1.452 144 Q HN 0.458 nan 8.270 nan 0.000 0.404 145 S N 0.654 116.340 115.700 -0.023 0.000 2.626 145 S HA 0.201 4.671 4.470 -0.000 0.000 0.257 145 S C 0.422 175.016 174.600 -0.010 0.000 1.288 145 S CA -0.439 57.752 58.200 -0.015 0.000 0.980 145 S CB 0.497 63.688 63.200 -0.014 0.000 0.975 145 S HN 0.623 nan 8.310 nan 0.000 0.577 146 L N 0.672 121.890 121.223 -0.008 0.000 2.286 146 L HA 0.403 4.743 4.340 -0.000 0.000 0.203 146 L C 0.520 177.387 176.870 -0.006 0.000 1.068 146 L CA 0.704 55.540 54.840 -0.006 0.000 0.811 146 L CB -0.713 41.344 42.059 -0.005 0.000 0.989 146 L HN 0.637 nan 8.230 nan 0.000 0.467 147 V N 1.944 121.855 119.914 -0.006 0.000 2.458 147 V HA -0.021 4.099 4.120 -0.000 0.000 0.287 147 V C 0.518 176.608 176.094 -0.007 0.000 1.009 147 V CA 0.177 62.473 62.300 -0.006 0.000 1.091 147 V CB -0.291 31.528 31.823 -0.006 0.000 0.960 147 V HN 0.262 nan 8.190 nan 0.000 0.476 148 K N 4.543 124.938 120.400 -0.008 0.000 2.288 148 K HA 0.837 5.157 4.320 -0.000 0.000 0.234 148 K C -1.256 175.338 176.600 -0.010 0.000 1.037 148 K CA -1.006 55.276 56.287 -0.008 0.000 0.914 148 K CB 1.268 33.763 32.500 -0.008 0.000 1.197 148 K HN 0.293 nan 8.250 nan 0.000 0.471 149 L N 1.178 122.394 121.223 -0.011 0.000 2.543 149 L HA 0.257 4.597 4.340 -0.000 0.000 0.265 149 L C -1.477 175.384 176.870 -0.014 0.000 0.945 149 L CA -0.343 54.490 54.840 -0.012 0.000 0.869 149 L CB 2.024 44.076 42.059 -0.012 0.000 1.294 149 L HN 0.449 nan 8.230 nan 0.000 0.405 150 K N 5.829 126.218 120.400 -0.017 0.000 2.250 150 K HA 0.550 4.870 4.320 -0.000 0.000 0.280 150 K C -0.827 175.761 176.600 -0.020 0.000 1.098 150 K CA -0.235 56.040 56.287 -0.021 0.000 0.916 150 K CB 0.609 33.094 32.500 -0.025 0.000 1.209 150 K HN 0.499 nan 8.250 nan 0.000 0.461 151 L N 2.927 124.139 121.223 -0.018 0.000 2.341 151 L HA 0.605 4.945 4.340 -0.000 0.000 0.267 151 L C 0.375 177.237 176.870 -0.014 0.000 1.022 151 L CA -1.431 53.398 54.840 -0.018 0.000 0.844 151 L CB 0.860 42.906 42.059 -0.021 0.000 1.436 151 L HN 0.321 nan 8.230 nan 0.000 0.483 152 I N -0.217 120.345 120.570 -0.012 0.000 2.566 152 I HA 0.412 4.582 4.170 -0.000 0.000 0.303 152 I C -0.524 175.601 176.117 0.012 0.000 0.983 152 I CA -0.400 60.899 61.300 -0.003 0.000 1.235 152 I CB 1.513 39.510 38.000 -0.005 0.000 1.386 152 I HN 0.556 nan 8.210 nan 0.000 0.494 153 E N 1.665 121.902 120.200 0.063 0.000 2.383 153 E HA 0.646 4.996 4.350 -0.000 0.000 0.275 153 E C -0.631 176.080 176.600 0.185 0.000 0.918 153 E CA -0.686 55.765 56.400 0.086 0.000 0.764 153 E CB 2.641 32.471 29.700 0.215 0.000 1.252 153 E HN 0.789 nan 8.360 nan 0.000 0.449 154 G N -0.146 108.661 108.800 0.011 0.000 3.251 154 G HA2 0.662 4.622 3.960 -0.000 0.000 0.248 154 G HA3 0.662 4.622 3.960 -0.000 0.000 0.248 154 G C -1.340 173.329 174.900 -0.384 0.000 1.320 154 G CA -0.550 44.561 45.100 0.018 0.000 0.982 154 G HN 0.623 nan 8.290 nan 0.000 0.575 155 C N -0.712 118.417 119.300 -0.286 0.000 3.234 155 C HA 0.291 4.751 4.460 -0.000 0.000 0.439 155 C C 0.777 175.760 174.990 -0.012 0.000 0.946 155 C CA -0.664 58.190 59.018 -0.273 0.000 1.193 155 C CB 0.143 27.592 27.740 -0.484 0.000 1.579 155 C HN 0.631 nan 8.230 nan 0.000 0.614 156 L N 3.808 125.014 121.223 -0.028 0.000 2.447 156 L HA 0.020 4.360 4.340 -0.000 0.000 0.225 156 L C 2.245 179.122 176.870 0.012 0.000 1.148 156 L CA 1.784 56.615 54.840 -0.016 0.000 0.808 156 L CB -0.360 41.660 42.059 -0.065 0.000 0.928 156 L HN 0.823 nan 8.230 nan 0.000 0.448 157 S N -1.418 114.321 115.700 0.066 0.000 2.605 157 S HA 0.262 4.732 4.470 -0.000 0.000 0.217 157 S C -0.270 174.201 174.600 -0.216 0.000 0.958 157 S CA -0.111 58.045 58.200 -0.074 0.000 0.919 157 S CB -0.142 62.992 63.200 -0.109 0.000 0.780 157 S HN 0.162 nan 8.310 nan 0.000 0.507 158 F N -0.325 119.653 119.950 0.047 0.000 2.689 158 F HA 0.385 4.912 4.527 -0.000 0.000 0.332 158 F C 0.900 176.748 175.800 0.080 0.000 1.209 158 F CA -1.137 56.922 58.000 0.099 0.000 1.028 158 F CB 0.773 39.897 39.000 0.205 0.000 1.291 158 F HN -0.035 nan 8.300 nan 0.000 0.500 159 G N 2.312 111.244 108.800 0.220 0.000 2.740 159 G HA2 0.005 3.965 3.960 -0.000 0.000 0.208 159 G HA3 0.005 3.965 3.960 -0.000 0.000 0.208 159 G C 0.499 175.496 174.900 0.161 0.000 1.148 159 G CA 0.556 45.747 45.100 0.152 0.000 0.795 159 G HN 0.349 nan 8.290 nan 0.000 0.526 160 I N -0.697 120.016 120.570 0.238 0.000 2.970 160 I HA 0.469 4.639 4.170 -0.000 0.000 0.310 160 I C 0.219 176.443 176.117 0.178 0.000 1.010 160 I CA -0.598 60.809 61.300 0.178 0.000 1.228 160 I CB 1.663 39.776 38.000 0.189 0.000 1.433 160 I HN 0.127 nan 8.210 nan 0.000 0.573 161 E N 1.012 121.259 120.200 0.078 0.000 2.381 161 E HA 0.636 4.986 4.350 -0.000 0.000 0.286 161 E C -1.212 175.365 176.600 -0.038 0.000 0.960 161 E CA -0.546 55.899 56.400 0.074 0.000 0.793 161 E CB 1.659 31.395 29.700 0.061 0.000 1.225 161 E HN 0.767 nan 8.360 nan 0.000 0.420 162 G N 2.510 111.268 108.800 -0.069 0.000 2.490 162 G HA2 0.339 4.299 3.960 -0.000 0.000 0.308 162 G HA3 0.339 4.299 3.960 -0.000 0.000 0.308 162 G C -1.572 173.265 174.900 -0.105 0.000 1.286 162 G CA -0.850 44.175 45.100 -0.124 0.000 0.825 162 G HN 0.353 nan 8.290 nan 0.000 0.479 163 K N -0.370 119.961 120.400 -0.116 0.000 2.206 163 K HA 0.689 5.009 4.320 -0.000 0.000 0.264 163 K C -1.080 175.463 176.600 -0.095 0.000 0.967 163 K CA -0.510 55.728 56.287 -0.081 0.000 0.844 163 K CB 2.183 34.646 32.500 -0.060 0.000 1.099 163 K HN 0.252 nan 8.250 nan 0.000 0.441 164 V N 2.679 122.559 119.914 -0.058 0.000 2.623 164 V HA 0.169 4.289 4.120 -0.000 0.000 0.304 164 V C -0.721 175.358 176.094 -0.026 0.000 1.054 164 V CA -0.891 61.379 62.300 -0.050 0.000 0.882 164 V CB 1.723 33.533 31.823 -0.021 0.000 1.002 164 V HN 0.771 nan 8.190 nan 0.000 0.424 165 E N 5.875 126.057 120.200 -0.030 0.000 2.194 165 E HA 0.553 4.903 4.350 -0.000 0.000 0.284 165 E C -0.560 176.033 176.600 -0.011 0.000 1.035 165 E CA -0.479 55.909 56.400 -0.020 0.000 0.836 165 E CB 0.701 30.387 29.700 -0.023 0.000 1.070 165 E HN 0.634 nan 8.360 nan 0.000 0.401 166 R N 4.085 124.582 120.500 -0.006 0.000 2.771 166 R HA 0.418 4.758 4.340 -0.000 0.000 0.274 166 R C -2.654 173.644 176.300 -0.002 0.000 0.987 166 R CA -2.535 53.566 56.100 0.002 0.000 0.908 166 R CB 1.219 31.526 30.300 0.012 0.000 1.213 166 R HN 0.420 nan 8.270 nan 0.000 0.468 167 P HA -0.115 nan 4.420 nan 0.000 0.266 167 P C 0.335 177.628 177.300 -0.011 0.000 1.186 167 P CA 0.488 63.583 63.100 -0.007 0.000 0.767 167 P CB 0.730 32.424 31.700 -0.009 0.000 0.820 168 S N 2.377 118.070 115.700 -0.012 0.000 2.371 168 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 168 S C 0.763 175.354 174.600 -0.014 0.000 1.029 168 S CA 0.716 58.909 58.200 -0.011 0.000 0.978 168 S CB -0.262 62.933 63.200 -0.008 0.000 0.833 168 S HN 0.316 nan 8.310 nan 0.000 0.466 169 I N 2.477 123.035 120.570 -0.019 0.000 2.465 169 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 169 I C -0.968 175.118 176.117 -0.052 0.000 1.014 169 I CA -1.071 60.213 61.300 -0.027 0.000 1.093 169 I CB 2.124 40.113 38.000 -0.017 0.000 1.267 169 I HN -0.005 nan 8.210 nan 0.000 0.431 170 V N 1.871 121.733 119.914 -0.088 0.000 2.628 170 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 170 V C -0.080 175.919 176.094 -0.158 0.000 1.045 170 V CA -0.602 61.610 62.300 -0.146 0.000 0.905 170 V CB 1.621 33.291 31.823 -0.255 0.000 0.997 170 V HN 0.747 nan 8.190 nan 0.000 0.436 171 S N 4.393 120.009 115.700 -0.139 0.000 2.429 171 S HA 0.759 5.229 4.470 -0.000 0.000 0.302 171 S C -0.597 173.913 174.600 -0.150 0.000 1.115 171 S CA -0.518 57.617 58.200 -0.110 0.000 1.095 171 S CB 0.204 63.366 63.200 -0.063 0.000 0.987 171 S HN 0.587 nan 8.310 nan 0.000 0.474 172 I N 3.578 124.069 120.570 -0.131 0.000 2.740 172 I HA 0.561 4.731 4.170 -0.000 0.000 0.303 172 I C 0.024 176.170 176.117 0.049 0.000 1.044 172 I CA -0.639 60.581 61.300 -0.133 0.000 1.064 172 I CB 2.122 39.944 38.000 -0.296 0.000 1.249 172 I HN 0.758 nan 8.210 nan 0.000 0.433 173 S N 4.926 120.694 115.700 0.115 0.000 2.536 173 S HA 0.891 5.361 4.470 -0.000 0.000 0.287 173 S C -1.051 173.733 174.600 0.306 0.000 1.101 173 S CA -0.554 57.724 58.200 0.129 0.000 0.950 173 S CB 2.335 65.564 63.200 0.048 0.000 1.056 173 S HN 0.632 nan 8.310 nan 0.000 0.481 174 Y N -0.860 119.503 120.300 0.104 0.000 2.853 174 Y HA 0.785 5.335 4.550 -0.000 0.000 0.326 174 Y C -2.341 173.566 175.900 0.013 0.000 1.384 174 Y CA -1.772 56.461 58.100 0.222 0.000 1.077 174 Y CB 0.654 39.362 38.460 0.413 0.000 1.395 174 Y HN 0.631 nan 8.280 nan 0.000 0.451 175 Y N 1.625 122.122 120.300 0.329 0.000 2.425 175 Y HA 0.363 4.913 4.550 -0.000 0.000 0.344 175 Y C -0.203 175.854 175.900 0.260 0.000 0.969 175 Y CA -0.865 57.343 58.100 0.181 0.000 1.052 175 Y CB 1.522 40.061 38.460 0.131 0.000 1.215 175 Y HN 0.791 nan 8.280 nan 0.000 0.451 176 D N 0.847 121.442 120.400 0.324 0.000 2.376 176 D HA -0.019 4.621 4.640 -0.000 0.000 0.268 176 D C 0.964 177.369 176.300 0.175 0.000 1.252 176 D CA -0.157 53.986 54.000 0.237 0.000 1.041 176 D CB 0.562 41.512 40.800 0.250 0.000 1.109 176 D HN 0.394 nan 8.370 nan 0.000 0.552 177 I N -0.491 120.147 120.570 0.114 0.000 2.830 177 I HA -0.069 4.101 4.170 -0.000 0.000 0.263 177 I C 0.472 176.620 176.117 0.051 0.000 1.230 177 I CA 0.834 62.180 61.300 0.076 0.000 1.480 177 I CB -1.053 36.984 38.000 0.063 0.000 1.095 177 I HN 0.367 nan 8.210 nan 0.000 0.455 178 N N -0.511 118.210 118.700 0.035 0.000 2.184 178 N HA 0.386 5.126 4.740 -0.000 0.000 0.206 178 N C 1.090 176.446 175.510 -0.257 0.000 1.151 178 N CA 0.618 53.618 53.050 -0.083 0.000 0.878 178 N CB 0.971 39.415 38.487 -0.071 0.000 1.014 178 N HN 0.189 nan 8.380 nan 0.000 0.512 179 G N -0.575 108.148 108.800 -0.129 0.000 2.211 179 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.201 179 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.201 179 G C -0.698 174.232 174.900 0.049 0.000 0.997 179 G CA -0.611 44.434 45.100 -0.091 0.000 0.652 179 G HN 0.182 nan 8.290 nan 0.000 0.500 180 Y N 1.415 121.819 120.300 0.172 0.000 2.319 180 Y HA 0.571 5.121 4.550 -0.000 0.000 0.328 180 Y C 0.972 176.804 175.900 -0.113 0.000 1.133 180 Y CA -0.610 57.507 58.100 0.027 0.000 1.265 180 Y CB 0.834 39.259 38.460 -0.057 0.000 1.218 180 Y HN 0.104 nan 8.280 nan 0.000 0.508 181 K N 3.359 123.652 120.400 -0.178 0.000 2.185 181 K HA 0.270 4.590 4.320 -0.000 0.000 0.271 181 K C -0.800 175.463 176.600 -0.563 0.000 1.013 181 K CA -0.323 55.605 56.287 -0.599 0.000 0.943 181 K CB 0.456 32.591 32.500 -0.609 0.000 0.998 181 K HN 0.775 nan 8.250 nan 0.000 0.468 182 H N 2.010 120.682 119.070 -0.664 0.000 2.894 182 H HA 0.422 4.978 4.556 -0.000 0.000 0.368 182 H C -1.119 173.942 175.328 -0.444 0.000 1.181 182 H CA -1.033 54.677 56.048 -0.563 0.000 1.146 182 H CB 1.517 30.819 29.762 -0.767 0.000 1.839 182 H HN 0.194 nan 8.280 nan 0.000 0.557 183 L N 1.382 122.559 121.223 -0.078 0.000 2.401 183 L HA 0.472 4.812 4.340 -0.000 0.000 0.266 183 L C -0.488 176.436 176.870 0.089 0.000 0.991 183 L CA -0.473 54.365 54.840 -0.002 0.000 0.818 183 L CB 1.809 43.850 42.059 -0.029 0.000 1.321 183 L HN 0.603 nan 8.230 nan 0.000 0.413 184 K N 2.228 122.703 120.400 0.124 0.000 2.587 184 K HA 0.591 4.911 4.320 -0.000 0.000 0.276 184 K C -1.608 175.027 176.600 0.058 0.000 0.956 184 K CA -0.629 55.737 56.287 0.131 0.000 0.857 184 K CB 2.390 35.046 32.500 0.260 0.000 1.431 184 K HN 0.295 nan 8.250 nan 0.000 0.420 185 I N 4.128 124.721 120.570 0.038 0.000 2.321 185 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 185 I C -0.541 175.586 176.117 0.017 0.000 0.998 185 I CA -0.442 60.860 61.300 0.003 0.000 1.227 185 I CB 0.893 38.895 38.000 0.005 0.000 1.368 185 I HN 0.454 nan 8.210 nan 0.000 0.466 186 L N 8.000 129.214 121.223 -0.015 0.000 2.317 186 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 186 L C -0.016 176.876 176.870 0.037 0.000 1.024 186 L CA -0.729 54.136 54.840 0.042 0.000 0.810 186 L CB 1.496 43.577 42.059 0.036 0.000 1.240 186 L HN 0.529 nan 8.230 nan 0.000 0.427 187 K N 2.022 122.477 120.400 0.091 0.000 2.527 187 K HA 0.833 5.153 4.320 -0.000 0.000 0.260 187 K C -0.259 176.408 176.600 0.113 0.000 0.937 187 K CA -0.117 56.211 56.287 0.068 0.000 0.826 187 K CB 2.726 35.252 32.500 0.043 0.000 1.359 187 K HN 0.703 nan 8.250 nan 0.000 0.434 188 G N 1.988 110.826 108.800 0.063 0.000 2.659 188 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 188 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 188 G C 0.173 175.059 174.900 -0.023 0.000 1.191 188 G CA -0.133 44.996 45.100 0.047 0.000 1.141 188 G HN 0.636 nan 8.290 nan 0.000 0.581 189 I N 1.265 121.774 120.570 -0.103 0.000 3.226 189 I HA 0.138 4.308 4.170 -0.000 0.000 0.277 189 I C 2.178 178.088 176.117 -0.345 0.000 1.243 189 I CA 0.740 61.898 61.300 -0.237 0.000 1.459 189 I CB -0.200 37.620 38.000 -0.301 0.000 1.093 189 I HN 0.544 nan 8.210 nan 0.000 0.453 190 H N -0.781 118.266 119.070 -0.038 0.000 2.403 190 H HA -0.033 4.523 4.556 -0.000 0.000 0.298 190 H C 2.409 177.672 175.328 -0.108 0.000 1.059 190 H CA 1.423 57.467 56.048 -0.006 0.000 1.363 190 H CB -0.094 29.859 29.762 0.319 0.000 1.410 190 H HN 0.292 nan 8.280 nan 0.000 0.528 191 S N 0.704 116.442 115.700 0.064 0.000 2.428 191 S HA -0.117 4.353 4.470 -0.000 0.000 0.230 191 S C 2.227 176.795 174.600 -0.053 0.000 1.014 191 S CA 0.670 58.868 58.200 -0.003 0.000 0.957 191 S CB 0.132 63.327 63.200 -0.009 0.000 0.784 191 S HN 0.102 nan 8.310 nan 0.000 0.499 192 R N 1.151 121.582 120.500 -0.114 0.000 2.073 192 R HA 0.256 4.596 4.340 -0.000 0.000 0.229 192 R C 1.915 178.109 176.300 -0.176 0.000 1.120 192 R CA 1.630 57.657 56.100 -0.120 0.000 0.967 192 R CB -0.950 29.269 30.300 -0.134 0.000 0.862 192 R HN 0.566 nan 8.270 nan 0.000 0.436 193 I N -0.470 119.857 120.570 -0.404 0.000 2.716 193 I HA -0.083 4.087 4.170 -0.000 0.000 0.259 193 I C 1.750 177.581 176.117 -0.477 0.000 1.172 193 I CA 0.350 61.324 61.300 -0.543 0.000 1.478 193 I CB -0.165 37.273 38.000 -0.936 0.000 1.104 193 I HN 0.086 nan 8.210 nan 0.000 0.439 194 F N 1.664 121.217 119.950 -0.661 0.000 2.051 194 F HA -0.319 4.208 4.527 -0.000 0.000 0.296 194 F C 2.626 178.395 175.800 -0.053 0.000 1.122 194 F CA 1.864 59.700 58.000 -0.273 0.000 1.201 194 F CB -0.232 38.678 39.000 -0.150 0.000 0.978 194 F HN -0.023 nan 8.300 nan 0.000 0.472 195 Q N -1.053 118.928 119.800 0.301 0.000 2.173 195 Q HA -0.335 4.005 4.340 -0.000 0.000 0.208 195 Q C 1.982 178.066 176.000 0.140 0.000 0.989 195 Q CA 2.099 58.052 55.803 0.250 0.000 0.872 195 Q CB -0.469 28.349 28.738 0.134 0.000 0.909 195 Q HN 0.635 nan 8.270 nan 0.000 0.420 196 H N 0.504 119.548 119.070 -0.042 0.000 2.256 196 H HA -0.092 4.464 4.556 -0.000 0.000 0.301 196 H C 1.899 177.153 175.328 -0.124 0.000 1.062 196 H CA 1.695 57.671 56.048 -0.119 0.000 1.283 196 H CB 0.271 29.934 29.762 -0.166 0.000 1.379 196 H HN 0.107 nan 8.280 nan 0.000 0.493 197 E N 0.018 120.286 120.200 0.115 0.000 2.204 197 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 197 E C 2.165 178.778 176.600 0.021 0.000 0.990 197 E CA 0.772 57.248 56.400 0.126 0.000 0.821 197 E CB -0.528 29.240 29.700 0.113 0.000 0.750 197 E HN 0.546 nan 8.360 nan 0.000 0.477 198 F N 2.038 121.863 119.950 -0.208 0.000 2.234 198 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 198 F C 1.570 177.324 175.800 -0.077 0.000 1.087 198 F CA 1.156 59.050 58.000 -0.176 0.000 1.340 198 F CB 0.258 39.182 39.000 -0.126 0.000 1.031 198 F HN -0.138 nan 8.300 nan 0.000 0.500 199 D N -0.925 119.380 120.400 -0.158 0.000 2.264 199 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 199 D C 2.061 178.195 176.300 -0.278 0.000 0.966 199 D CA 0.922 54.764 54.000 -0.263 0.000 0.864 199 D CB -0.329 40.323 40.800 -0.248 0.000 0.933 199 D HN 0.355 nan 8.370 nan 0.000 0.499 200 H N -0.121 118.823 119.070 -0.211 0.000 2.423 200 H HA 0.049 4.605 4.556 -0.000 0.000 0.297 200 H C 1.879 177.106 175.328 -0.168 0.000 1.075 200 H CA 0.661 56.614 56.048 -0.158 0.000 1.342 200 H CB -0.043 29.650 29.762 -0.115 0.000 1.395 200 H HN 0.218 nan 8.280 nan 0.000 0.530 201 L N -0.086 121.068 121.223 -0.115 0.000 2.622 201 L HA -0.067 4.273 4.340 -0.000 0.000 0.233 201 L C 0.708 177.455 176.870 -0.205 0.000 1.156 201 L CA 0.786 55.525 54.840 -0.168 0.000 0.866 201 L CB -0.162 41.752 42.059 -0.242 0.000 0.980 201 L HN 0.168 nan 8.230 nan 0.000 0.448 202 N N -0.810 117.756 118.700 -0.224 0.000 2.159 202 N HA 0.169 4.909 4.740 -0.000 0.000 0.217 202 N C 0.981 176.430 175.510 -0.103 0.000 1.223 202 N CA 0.515 53.454 53.050 -0.186 0.000 0.896 202 N CB 1.251 39.582 38.487 -0.259 0.000 1.064 202 N HN 0.199 nan 8.380 nan 0.000 0.518 203 G N 0.519 109.278 108.800 -0.069 0.000 2.143 203 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 203 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 203 G C -0.071 174.817 174.900 -0.020 0.000 0.991 203 G CA 0.364 45.451 45.100 -0.022 0.000 0.689 203 G HN 0.264 nan 8.290 nan 0.000 0.522 204 T N 1.613 116.127 114.554 -0.067 0.000 2.767 204 T HA 0.638 4.987 4.350 -0.000 0.000 0.288 204 T C 0.097 174.727 174.700 -0.117 0.000 0.963 204 T CA -0.461 61.594 62.100 -0.076 0.000 1.019 204 T CB 1.843 70.648 68.868 -0.106 0.000 0.923 204 T HN 0.144 nan 8.240 nan 0.000 0.468 205 L N 3.220 124.423 121.223 -0.034 0.000 2.352 205 L HA 0.486 4.825 4.340 -0.000 0.000 0.269 205 L C 1.392 178.247 176.870 -0.024 0.000 1.034 205 L CA -1.119 53.714 54.840 -0.012 0.000 0.806 205 L CB 0.412 42.631 42.059 0.266 0.000 1.244 205 L HN 0.804 nan 8.230 nan 0.000 0.447 206 F N 0.673 120.384 119.950 -0.398 0.000 2.408 206 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 206 F C 1.667 177.288 175.800 -0.299 0.000 1.090 206 F CA 0.659 58.453 58.000 -0.343 0.000 1.427 206 F CB -0.257 38.588 39.000 -0.259 0.000 1.070 206 F HN 0.453 nan 8.300 nan 0.000 0.549 207 I N -1.370 118.946 120.570 -0.424 0.000 3.291 207 I HA -0.039 4.131 4.170 -0.000 0.000 0.279 207 I C 0.834 176.806 176.117 -0.242 0.000 1.294 207 I CA 0.602 61.598 61.300 -0.507 0.000 1.428 207 I CB -0.555 37.136 38.000 -0.516 0.000 1.070 207 I HN -0.016 nan 8.210 nan 0.000 0.478 208 D N 1.979 122.295 120.400 -0.141 0.000 2.213 208 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 208 D C 0.863 177.108 176.300 -0.093 0.000 0.961 208 D CA 0.793 54.743 54.000 -0.084 0.000 0.853 208 D CB 0.205 40.980 40.800 -0.043 0.000 0.967 208 D HN 0.503 nan 8.370 nan 0.000 0.496 212 Q N 0.708 120.468 119.800 -0.067 0.000 2.173 212 Q HA -0.171 4.169 4.340 -0.000 0.000 0.208 212 Q C 2.032 177.999 176.000 -0.055 0.000 0.989 212 Q CA 2.228 57.998 55.803 -0.056 0.000 0.872 212 Q CB -0.236 28.477 28.738 -0.042 0.000 0.909 212 Q HN 0.651 nan 8.270 nan 0.000 0.420 213 V N 0.537 120.418 119.914 -0.054 0.000 2.270 213 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 213 V C 1.540 177.596 176.094 -0.063 0.000 1.043 213 V CA 2.120 64.390 62.300 -0.050 0.000 1.014 213 V CB -0.536 31.260 31.823 -0.045 0.000 0.645 213 V HN 0.347 nan 8.190 nan 0.000 0.447 214 D N -0.359 119.992 120.400 -0.082 0.000 2.144 214 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 214 D C 2.198 178.424 176.300 -0.123 0.000 0.978 214 D CA 0.795 54.733 54.000 -0.103 0.000 0.833 214 D CB -0.257 40.468 40.800 -0.126 0.000 0.961 214 D HN 0.196 nan 8.370 nan 0.000 0.470 215 K N 0.988 121.310 120.400 -0.130 0.000 2.103 215 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 215 K C 1.898 178.445 176.600 -0.089 0.000 1.048 215 K CA 1.129 57.336 56.287 -0.134 0.000 0.930 215 K CB 0.004 32.431 32.500 -0.121 0.000 0.716 215 K HN 0.126 nan 8.250 nan 0.000 0.444 216 K N 0.814 121.174 120.400 -0.067 0.000 2.155 216 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 216 K C 1.891 178.466 176.600 -0.042 0.000 1.052 216 K CA 1.273 57.533 56.287 -0.045 0.000 0.948 216 K CB -0.028 32.450 32.500 -0.035 0.000 0.728 216 K HN -0.161 nan 8.250 nan 0.000 0.448 217 K N 0.559 120.928 120.400 -0.052 0.000 2.525 217 K HA 0.003 4.323 4.320 -0.000 0.000 0.192 217 K C 0.603 177.177 176.600 -0.044 0.000 1.029 217 K CA 0.576 56.837 56.287 -0.044 0.000 1.029 217 K CB 0.365 32.836 32.500 -0.049 0.000 0.814 217 K HN 0.186 nan 8.250 nan 0.000 0.503 218 V N -0.409 119.472 119.914 -0.056 0.000 3.382 218 V HA 0.084 4.204 4.120 -0.000 0.000 0.296 218 V C 1.699 177.773 176.094 -0.033 0.000 1.529 218 V CA -0.066 62.202 62.300 -0.053 0.000 1.048 218 V CB 0.073 31.836 31.823 -0.100 0.000 0.878 218 V HN 0.163 nan 8.190 nan 0.000 0.442 219 R N 1.443 121.927 120.500 -0.028 0.000 2.096 219 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 219 R C -0.498 175.816 176.300 0.023 0.000 1.139 219 R CA 2.702 58.800 56.100 -0.003 0.000 0.952 219 R CB -1.021 29.278 30.300 -0.002 0.000 0.854 219 R HN 0.433 nan 8.270 nan 0.000 0.436 220 P HA -0.226 nan 4.420 nan 0.000 0.215 220 P C 0.202 177.531 177.300 0.049 0.000 1.157 220 P CA 1.895 65.015 63.100 0.033 0.000 0.874 220 P CB -0.086 31.627 31.700 0.023 0.000 0.790 221 K N -1.524 118.905 120.400 0.048 0.000 2.432 221 K HA 0.042 4.362 4.320 -0.000 0.000 0.196 221 K C 1.568 178.232 176.600 0.107 0.000 1.038 221 K CA 0.726 57.056 56.287 0.071 0.000 0.986 221 K CB -0.630 31.910 32.500 0.066 0.000 0.782 221 K HN 0.097 nan 8.250 nan 0.000 0.485 222 L N 2.490 123.770 121.223 0.095 0.000 2.072 222 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 222 L C 1.873 178.875 176.870 0.220 0.000 1.079 222 L CA 1.485 56.411 54.840 0.144 0.000 0.752 222 L CB -1.017 41.080 42.059 0.063 0.000 0.906 222 L HN 0.230 nan 8.230 nan 0.000 0.436 223 N N -0.127 118.657 118.700 0.140 0.000 2.166 223 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 223 N C 1.654 177.226 175.510 0.103 0.000 1.019 223 N CA 1.168 54.288 53.050 0.118 0.000 0.856 223 N CB -0.041 38.492 38.487 0.077 0.000 0.993 223 N HN 0.519 nan 8.380 nan 0.000 0.426 224 E N 0.611 120.867 120.200 0.094 0.000 2.051 224 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 224 E C 1.833 178.487 176.600 0.090 0.000 0.991 224 E CA 0.577 57.023 56.400 0.077 0.000 0.799 224 E CB -0.119 29.621 29.700 0.066 0.000 0.748 224 E HN 0.077 nan 8.360 nan 0.000 0.449 225 L N 0.968 122.266 121.223 0.125 0.000 2.079 225 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 225 L C 2.195 179.131 176.870 0.111 0.000 1.081 225 L CA 1.445 56.364 54.840 0.132 0.000 0.752 225 L CB -0.393 41.793 42.059 0.212 0.000 0.896 225 L HN 0.172 nan 8.230 nan 0.000 0.433 226 I N -1.376 119.268 120.570 0.123 0.000 2.315 226 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 226 I C 2.543 178.708 176.117 0.081 0.000 1.117 226 I CA 0.997 62.334 61.300 0.061 0.000 1.404 226 I CB -0.189 37.858 38.000 0.078 0.000 1.071 226 I HN 0.226 nan 8.210 nan 0.000 0.419 227 R N 0.332 120.874 120.500 0.070 0.000 2.073 227 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 227 R C 1.761 178.077 176.300 0.028 0.000 1.120 227 R CA 1.417 57.543 56.100 0.043 0.000 0.967 227 R CB -0.330 29.992 30.300 0.036 0.000 0.862 227 R HN 0.302 nan 8.270 nan 0.000 0.436 228 D N -0.166 120.259 120.400 0.042 0.000 2.178 228 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 228 D C 1.486 177.788 176.300 0.004 0.000 0.980 228 D CA 1.001 55.013 54.000 0.020 0.000 0.842 228 D CB -0.184 40.636 40.800 0.033 0.000 0.948 228 D HN 0.235 nan 8.370 nan 0.000 0.472 229 Y N 1.271 121.516 120.300 -0.093 0.000 2.109 229 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 229 Y C 2.128 177.923 175.900 -0.175 0.000 1.131 229 Y CA 1.394 59.407 58.100 -0.145 0.000 1.121 229 Y CB 0.066 38.427 38.460 -0.166 0.000 0.987 229 Y HN -0.291 nan 8.280 nan 0.000 0.495 230 K N 0.990 121.327 120.400 -0.105 0.000 2.097 230 K HA -0.226 4.094 4.320 -0.000 0.000 0.214 230 K C 1.461 177.929 176.600 -0.219 0.000 1.052 230 K CA 1.569 57.767 56.287 -0.149 0.000 0.932 230 K CB -0.989 31.494 32.500 -0.028 0.000 0.716 230 K HN 0.401 nan 8.250 nan 0.000 0.455 231 A N 0.565 123.286 122.820 -0.166 0.000 2.604 231 A HA 0.156 4.476 4.320 -0.000 0.000 0.248 231 A C -0.623 176.838 177.584 -0.205 0.000 1.466 231 A CA 0.379 52.330 52.037 -0.143 0.000 1.222 231 A CB -0.476 18.475 19.000 -0.081 0.000 0.945 231 A HN 0.165 nan 8.150 nan 0.000 0.600 232 T N 0.141 114.476 114.554 -0.364 0.000 3.578 232 T HA 0.493 4.843 4.350 -0.000 0.000 0.343 232 T C -1.506 172.827 174.700 -0.611 0.000 1.126 232 T CA -0.400 61.461 62.100 -0.398 0.000 1.092 232 T CB 0.855 69.491 68.868 -0.387 0.000 1.160 232 T HN 0.326 nan 8.240 nan 0.000 0.469 233 H N 2.110 121.073 119.070 -0.179 0.000 3.455 233 H HA 0.400 4.956 4.556 -0.000 0.000 0.351 233 H C 0.167 175.443 175.328 -0.086 0.000 1.554 233 H CA 0.098 56.063 56.048 -0.139 0.000 1.639 233 H CB 0.864 30.547 29.762 -0.131 0.000 2.324 233 H HN 1.092 nan 8.280 nan 0.000 0.399 234 S N 0.000 115.740 115.700 0.066 0.000 2.498 234 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 234 S CA 0.000 58.214 58.200 0.023 0.000 1.107 234 S CB 0.000 63.208 63.200 0.013 0.000 0.593 234 S HN 0.000 nan 8.310 nan 0.000 0.517