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_H DATA FIRST_RESID 64 DATA SEQUENCE EIKIVKYPDP ILRRRSEVTN FDDNLKRVVR KXFDIXYESK GIGLSAPQVN DATA SEQUENCE ISKRIIVWNA LYEKRKEENE RIFINPSIVE QSLVKLKLIE GCLSFGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKATH SEE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 64 E C 0.000 176.601 176.600 0.001 0.000 1.382 64 E CA 0.000 56.401 56.400 0.002 0.000 0.976 64 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 65 I N 3.059 123.634 120.570 0.007 0.000 3.525 65 I HA 0.126 4.296 4.170 -0.000 0.000 0.311 65 I C -0.905 175.214 176.117 0.005 0.000 1.329 65 I CA 0.102 61.407 61.300 0.010 0.000 1.382 65 I CB -0.567 37.443 38.000 0.018 0.000 1.328 65 I HN 0.184 nan 8.210 nan 0.000 0.493 66 K N 3.285 123.684 120.400 -0.002 0.000 2.530 66 K HA 0.346 4.666 4.320 -0.000 0.000 0.230 66 K C -0.656 175.936 176.600 -0.014 0.000 1.002 66 K CA -0.722 55.563 56.287 -0.004 0.000 1.014 66 K CB 1.446 33.946 32.500 -0.001 0.000 1.286 66 K HN 0.259 nan 8.250 nan 0.000 0.480 67 I N 2.513 123.074 120.570 -0.015 0.000 2.634 67 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 67 I C 0.108 176.209 176.117 -0.025 0.000 1.124 67 I CA -0.215 61.068 61.300 -0.030 0.000 1.417 67 I CB 0.938 38.922 38.000 -0.026 0.000 1.396 67 I HN 0.280 nan 8.210 nan 0.000 0.571 68 V N 4.996 124.885 119.914 -0.041 0.000 2.732 68 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 68 V C -0.223 175.830 176.094 -0.067 0.000 1.053 68 V CA -0.747 61.531 62.300 -0.037 0.000 0.957 68 V CB 1.682 33.482 31.823 -0.038 0.000 1.018 68 V HN 0.674 nan 8.190 nan 0.000 0.452 69 K N 1.894 122.254 120.400 -0.066 0.000 2.109 69 K HA 0.382 4.702 4.320 -0.000 0.000 0.243 69 K C 0.584 177.039 176.600 -0.241 0.000 1.006 69 K CA 0.016 56.233 56.287 -0.116 0.000 0.917 69 K CB 0.523 33.008 32.500 -0.024 0.000 1.081 69 K HN 0.802 nan 8.250 nan 0.000 0.468 70 Y N 2.179 122.184 120.300 -0.491 0.000 1.967 70 Y HA -0.259 4.291 4.550 -0.000 0.000 0.260 70 Y C -0.970 174.668 175.900 -0.437 0.000 1.181 70 Y CA 1.846 59.561 58.100 -0.641 0.000 1.097 70 Y CB -0.668 37.353 38.460 -0.732 0.000 0.934 70 Y HN 0.519 nan 8.280 nan 0.000 0.492 71 P HA -0.061 nan 4.420 nan 0.000 0.237 71 P C -0.433 176.317 177.300 -0.917 0.000 1.178 71 P CA 0.961 63.380 63.100 -1.133 0.000 0.766 71 P CB -0.179 30.955 31.700 -0.943 0.000 0.876 72 D N 0.851 120.709 120.400 -0.904 0.000 2.533 72 D HA -0.057 4.583 4.640 -0.000 0.000 0.236 72 D C -1.367 174.764 176.300 -0.282 0.000 1.137 72 D CA -0.772 52.892 54.000 -0.560 0.000 0.867 72 D CB 1.024 41.651 40.800 -0.288 0.000 1.170 72 D HN 0.077 nan 8.370 nan 0.000 0.474 73 P HA 0.009 nan 4.420 nan 0.000 0.229 73 P C 1.594 178.865 177.300 -0.049 0.000 1.160 73 P CA 0.199 63.247 63.100 -0.086 0.000 0.777 73 P CB 0.262 31.942 31.700 -0.034 0.000 0.814 74 I N -0.829 119.716 120.570 -0.041 0.000 2.361 74 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 74 I C 1.323 177.433 176.117 -0.013 0.000 1.133 74 I CA 1.132 62.420 61.300 -0.021 0.000 1.413 74 I CB -0.116 37.875 38.000 -0.015 0.000 1.073 74 I HN -0.157 nan 8.210 nan 0.000 0.424 75 L N 0.865 122.081 121.223 -0.011 0.000 2.549 75 L HA -0.082 4.258 4.340 -0.000 0.000 0.230 75 L C 1.906 178.799 176.870 0.038 0.000 1.162 75 L CA 1.344 56.210 54.840 0.043 0.000 0.834 75 L CB -1.128 40.971 42.059 0.067 0.000 0.947 75 L HN 0.248 nan 8.230 nan 0.000 0.452 76 R N -1.367 119.134 120.500 0.003 0.000 2.476 76 R HA 0.249 4.589 4.340 -0.000 0.000 0.276 76 R C 0.545 176.834 176.300 -0.017 0.000 0.941 76 R CA -0.049 56.048 56.100 -0.004 0.000 1.088 76 R CB 0.415 30.710 30.300 -0.007 0.000 1.216 76 R HN 0.269 nan 8.270 nan 0.000 0.533 77 R N 0.670 121.160 120.500 -0.017 0.000 2.543 77 R HA 0.288 4.628 4.340 -0.000 0.000 0.268 77 R C 0.347 176.628 176.300 -0.032 0.000 1.067 77 R CA -0.645 55.442 56.100 -0.022 0.000 1.142 77 R CB 1.020 31.309 30.300 -0.018 0.000 1.110 77 R HN -0.259 nan 8.270 nan 0.000 0.549 78 R N 0.927 121.405 120.500 -0.036 0.000 2.298 78 R HA 0.089 4.429 4.340 -0.000 0.000 0.310 78 R C -0.371 175.901 176.300 -0.046 0.000 1.068 78 R CA 0.104 56.174 56.100 -0.050 0.000 0.957 78 R CB 1.401 31.674 30.300 -0.045 0.000 1.003 78 R HN 0.474 nan 8.270 nan 0.000 0.454 79 S N 2.187 117.853 115.700 -0.057 0.000 2.576 79 S HA 0.080 4.550 4.470 -0.000 0.000 0.276 79 S C -0.262 174.313 174.600 -0.042 0.000 1.339 79 S CA -0.239 57.934 58.200 -0.045 0.000 1.039 79 S CB 0.670 63.841 63.200 -0.048 0.000 0.902 79 S HN 0.451 nan 8.310 nan 0.000 0.516 80 E N 2.030 122.209 120.200 -0.036 0.000 2.179 80 E HA 0.315 4.665 4.350 -0.000 0.000 0.275 80 E C -0.698 175.872 176.600 -0.051 0.000 0.945 80 E CA -0.772 55.603 56.400 -0.042 0.000 0.792 80 E CB 1.475 31.150 29.700 -0.042 0.000 1.125 80 E HN 0.474 nan 8.360 nan 0.000 0.397 81 V N 2.971 122.850 119.914 -0.059 0.000 2.625 81 V HA -0.089 4.030 4.120 -0.000 0.000 0.305 81 V C 0.640 176.656 176.094 -0.130 0.000 1.055 81 V CA 0.640 62.894 62.300 -0.078 0.000 1.209 81 V CB 0.344 32.116 31.823 -0.085 0.000 0.877 81 V HN 0.691 nan 8.190 nan 0.000 0.489 82 T N 5.935 120.415 114.554 -0.123 0.000 2.799 82 T HA 0.097 4.447 4.350 -0.000 0.000 0.296 82 T C 0.974 175.514 174.700 -0.266 0.000 0.947 82 T CA -0.065 61.938 62.100 -0.162 0.000 1.141 82 T CB 0.323 69.138 68.868 -0.088 0.000 0.891 82 T HN 0.762 nan 8.240 nan 0.000 0.533 83 N N 2.143 120.577 118.700 -0.443 0.000 2.413 83 N HA 0.140 4.880 4.740 -0.000 0.000 0.193 83 N C -0.092 175.105 175.510 -0.522 0.000 1.043 83 N CA 0.568 53.236 53.050 -0.636 0.000 0.910 83 N CB -0.039 37.749 38.487 -1.165 0.000 1.111 83 N HN 0.495 nan 8.380 nan 0.000 0.452 84 F N 2.087 122.011 119.950 -0.043 0.000 2.439 84 F HA 0.240 4.767 4.527 -0.000 0.000 0.356 84 F C 0.854 176.630 175.800 -0.040 0.000 1.161 84 F CA -0.858 57.118 58.000 -0.039 0.000 1.151 84 F CB 0.112 39.096 39.000 -0.027 0.000 1.222 84 F HN -0.062 nan 8.300 nan 0.000 0.558 85 D N 2.710 123.143 120.400 0.055 0.000 2.870 85 D HA 0.078 4.717 4.640 -0.000 0.000 0.241 85 D C -0.568 175.741 176.300 0.015 0.000 1.234 85 D CA 0.487 54.488 54.000 0.001 0.000 0.844 85 D CB 0.008 40.772 40.800 -0.061 0.000 1.051 85 D HN 0.606 nan 8.370 nan 0.000 0.469 86 D N -0.901 119.530 120.400 0.053 0.000 2.685 86 D HA 0.112 4.752 4.640 -0.000 0.000 0.236 86 D C -0.406 175.921 176.300 0.045 0.000 1.233 86 D CA -0.513 53.510 54.000 0.037 0.000 0.760 86 D CB 0.791 41.605 40.800 0.022 0.000 1.410 86 D HN -0.250 nan 8.370 nan 0.000 0.439 87 N N 1.097 119.817 118.700 0.034 0.000 2.740 87 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 87 N C -0.403 175.127 175.510 0.033 0.000 1.062 87 N CA 0.739 53.807 53.050 0.030 0.000 0.704 87 N CB -0.659 37.840 38.487 0.020 0.000 0.968 87 N HN 0.520 nan 8.380 nan 0.000 0.547 88 L N -0.882 120.365 121.223 0.040 0.000 3.360 88 L HA 0.152 4.492 4.340 -0.000 0.000 0.303 88 L C 1.515 178.409 176.870 0.040 0.000 1.218 88 L CA -0.334 54.530 54.840 0.040 0.000 1.059 88 L CB 0.218 42.307 42.059 0.049 0.000 1.468 88 L HN 0.011 nan 8.230 nan 0.000 0.614 89 K N 1.197 121.623 120.400 0.044 0.000 2.296 89 K HA -0.289 4.031 4.320 -0.000 0.000 0.206 89 K C 1.778 178.415 176.600 0.061 0.000 1.042 89 K CA 2.142 58.462 56.287 0.054 0.000 0.934 89 K CB -0.397 32.136 32.500 0.056 0.000 0.727 89 K HN 0.500 nan 8.250 nan 0.000 0.480 90 R N 0.602 121.133 120.500 0.052 0.000 2.193 90 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 90 R C 2.002 178.330 176.300 0.045 0.000 1.110 90 R CA 1.178 57.310 56.100 0.054 0.000 0.988 90 R CB -0.638 29.688 30.300 0.043 0.000 0.871 90 R HN -0.016 nan 8.270 nan 0.000 0.458 91 V N 1.313 121.247 119.914 0.033 0.000 2.358 91 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 91 V C 2.318 178.411 176.094 -0.002 0.000 1.047 91 V CA 1.531 63.840 62.300 0.015 0.000 1.035 91 V CB -0.052 31.778 31.823 0.013 0.000 0.658 91 V HN 0.170 nan 8.190 nan 0.000 0.452 92 V N -0.442 119.480 119.914 0.014 0.000 2.667 92 V HA -0.093 4.027 4.120 -0.000 0.000 0.252 92 V C 2.582 178.720 176.094 0.073 0.000 1.065 92 V CA 1.246 63.540 62.300 -0.010 0.000 1.083 92 V CB -0.792 31.057 31.823 0.043 0.000 0.692 92 V HN 0.390 nan 8.190 nan 0.000 0.468 93 R N 0.195 120.771 120.500 0.127 0.000 2.075 93 R HA 0.100 4.440 4.340 -0.000 0.000 0.226 93 R C 1.355 177.733 176.300 0.130 0.000 1.114 93 R CA 0.495 56.706 56.100 0.184 0.000 0.972 93 R CB -0.434 29.950 30.300 0.140 0.000 0.869 93 R HN 0.363 nan 8.270 nan 0.000 0.437 97 D N 1.652 122.194 120.400 0.237 0.000 2.123 97 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 97 D C 1.301 177.692 176.300 0.151 0.000 0.992 97 D CA 1.311 55.451 54.000 0.233 0.000 0.833 97 D CB -0.046 40.856 40.800 0.171 0.000 0.954 97 D HN 0.062 nan 8.370 nan 0.000 0.455 101 E N 0.181 120.535 120.200 0.256 0.000 2.204 101 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 101 E C 0.944 177.620 176.600 0.126 0.000 0.990 101 E CA 1.871 58.368 56.400 0.162 0.000 0.821 101 E CB -0.208 29.562 29.700 0.117 0.000 0.750 101 E HN 0.267 nan 8.360 nan 0.000 0.477 102 S N 0.373 116.138 115.700 0.108 0.000 2.575 102 S HA 0.095 4.565 4.470 -0.000 0.000 0.215 102 S C -0.371 174.283 174.600 0.091 0.000 0.966 102 S CA 0.149 58.392 58.200 0.072 0.000 0.911 102 S CB -0.002 63.215 63.200 0.028 0.000 0.780 102 S HN 0.287 nan 8.310 nan 0.000 0.514 103 K N 0.721 121.220 120.400 0.165 0.000 3.549 103 K HA -0.104 4.216 4.320 -0.000 0.000 0.275 103 K C 0.000 176.679 176.600 0.131 0.000 1.060 103 K CA 0.365 56.825 56.287 0.288 0.000 0.812 103 K CB -1.987 30.648 32.500 0.225 0.000 1.374 103 K HN 0.431 nan 8.250 nan 0.000 0.455 104 G N -0.098 108.603 108.800 -0.165 0.000 2.574 104 G HA2 0.650 4.610 3.960 -0.000 0.000 0.299 104 G HA3 0.650 4.610 3.960 -0.000 0.000 0.299 104 G C 0.259 174.578 174.900 -0.968 0.000 1.298 104 G CA -0.898 43.916 45.100 -0.476 0.000 0.952 104 G HN 0.183 nan 8.290 nan 0.000 0.477 105 I N -0.052 120.059 120.570 -0.766 0.000 2.867 105 I HA 0.329 4.499 4.170 -0.000 0.000 0.265 105 I C 1.182 177.171 176.117 -0.214 0.000 1.162 105 I CA 0.694 61.638 61.300 -0.593 0.000 1.471 105 I CB 0.308 38.091 38.000 -0.362 0.000 1.123 105 I HN 0.547 nan 8.210 nan 0.000 0.440 106 G N 0.200 108.878 108.800 -0.204 0.000 2.658 106 G HA2 0.631 4.591 3.960 -0.000 0.000 0.292 106 G HA3 0.631 4.591 3.960 -0.000 0.000 0.292 106 G C -1.993 172.845 174.900 -0.103 0.000 1.320 106 G CA -0.382 44.684 45.100 -0.056 0.000 0.933 106 G HN 0.013 nan 8.290 nan 0.000 0.476 107 L N 0.444 121.630 121.223 -0.061 0.000 2.592 107 L HA 0.630 4.970 4.340 -0.000 0.000 0.258 107 L C -0.070 176.730 176.870 -0.116 0.000 0.926 107 L CA -0.385 54.373 54.840 -0.137 0.000 0.885 107 L CB 2.291 44.231 42.059 -0.197 0.000 1.380 107 L HN 0.882 nan 8.230 nan 0.000 0.415 108 S N 2.400 118.011 115.700 -0.147 0.000 2.607 108 S HA 0.821 5.291 4.470 -0.000 0.000 0.303 108 S C 0.854 175.382 174.600 -0.121 0.000 1.086 108 S CA -0.090 58.046 58.200 -0.107 0.000 0.995 108 S CB 1.826 64.978 63.200 -0.079 0.000 1.084 108 S HN 0.928 nan 8.310 nan 0.000 0.507 109 A N 1.329 124.099 122.820 -0.083 0.000 1.933 109 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 109 A C -0.668 176.878 177.584 -0.063 0.000 1.175 109 A CA 1.258 53.252 52.037 -0.073 0.000 0.628 109 A CB -2.025 16.945 19.000 -0.051 0.000 0.814 109 A HN 0.714 nan 8.150 nan 0.000 0.444 110 P HA -0.180 nan 4.420 nan 0.000 0.218 110 P C 1.340 178.602 177.300 -0.064 0.000 1.148 110 P CA 1.322 64.398 63.100 -0.040 0.000 0.822 110 P CB -0.135 31.561 31.700 -0.006 0.000 0.784 111 Q N -0.615 119.111 119.800 -0.124 0.000 2.226 111 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 111 Q C 1.050 176.992 176.000 -0.096 0.000 0.975 111 Q CA 1.201 56.916 55.803 -0.146 0.000 0.866 111 Q CB -0.306 28.281 28.738 -0.251 0.000 0.915 111 Q HN 0.245 nan 8.270 nan 0.000 0.440 112 V N -1.349 118.515 119.914 -0.084 0.000 2.993 112 V HA 0.190 4.310 4.120 -0.000 0.000 0.377 112 V C 0.213 176.284 176.094 -0.038 0.000 1.318 112 V CA -0.430 61.836 62.300 -0.057 0.000 1.312 112 V CB -0.666 31.122 31.823 -0.058 0.000 1.342 112 V HN 0.407 nan 8.190 nan 0.000 0.544 113 N N 1.356 120.035 118.700 -0.034 0.000 2.705 113 N HA -0.191 4.549 4.740 -0.000 0.000 0.255 113 N C -0.608 174.893 175.510 -0.016 0.000 1.008 113 N CA 0.709 53.747 53.050 -0.020 0.000 0.742 113 N CB -0.474 38.007 38.487 -0.009 0.000 0.906 113 N HN 0.759 nan 8.380 nan 0.000 0.541 114 I N 0.790 121.347 120.570 -0.021 0.000 2.534 114 I HA 0.022 4.192 4.170 -0.000 0.000 0.286 114 I C 0.456 176.562 176.117 -0.019 0.000 1.094 114 I CA -0.509 60.782 61.300 -0.016 0.000 1.055 114 I CB 1.802 39.791 38.000 -0.019 0.000 1.225 114 I HN -0.025 nan 8.210 nan 0.000 0.435 115 S N 4.653 120.344 115.700 -0.014 0.000 3.456 115 S HA 0.182 4.652 4.470 -0.000 0.000 0.229 115 S C 0.009 174.595 174.600 -0.022 0.000 1.416 115 S CA -0.075 58.114 58.200 -0.018 0.000 1.197 115 S CB -0.740 62.450 63.200 -0.016 0.000 1.201 115 S HN 0.329 nan 8.310 nan 0.000 0.479 116 K N 1.394 121.781 120.400 -0.022 0.000 2.221 116 K HA 0.359 4.679 4.320 -0.000 0.000 0.258 116 K C -0.071 176.519 176.600 -0.016 0.000 0.944 116 K CA -0.644 55.629 56.287 -0.023 0.000 0.823 116 K CB 0.771 33.259 32.500 -0.019 0.000 1.113 116 K HN 0.129 nan 8.250 nan 0.000 0.431 117 R N 3.945 124.440 120.500 -0.008 0.000 4.045 117 R HA 0.142 4.482 4.340 -0.000 0.000 0.174 117 R C -0.306 176.024 176.300 0.051 0.000 1.805 117 R CA 0.311 56.422 56.100 0.018 0.000 1.368 117 R CB -0.896 29.427 30.300 0.039 0.000 1.362 117 R HN 0.413 nan 8.270 nan 0.000 0.777 118 I N 1.446 122.032 120.570 0.027 0.000 2.569 118 I HA 0.461 4.631 4.170 -0.000 0.000 0.296 118 I C -0.071 176.056 176.117 0.017 0.000 1.028 118 I CA -0.873 60.446 61.300 0.031 0.000 1.082 118 I CB 2.233 40.228 38.000 -0.008 0.000 1.264 118 I HN 0.163 nan 8.210 nan 0.000 0.429 119 I N 6.019 126.619 120.570 0.050 0.000 2.548 119 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 119 I C -1.062 175.100 176.117 0.076 0.000 1.103 119 I CA -0.753 60.593 61.300 0.076 0.000 1.049 119 I CB 2.284 40.356 38.000 0.121 0.000 1.232 119 I HN 0.333 nan 8.210 nan 0.000 0.429 120 V N 3.829 123.736 119.914 -0.011 0.000 2.876 120 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 120 V C -1.346 174.836 176.094 0.146 0.000 1.085 120 V CA -0.356 61.856 62.300 -0.145 0.000 0.945 120 V CB 1.785 33.091 31.823 -0.861 0.000 1.017 120 V HN 0.961 nan 8.190 nan 0.000 0.428 121 W N 2.230 123.634 121.300 0.173 0.000 2.874 121 W HA 0.844 5.504 4.660 -0.000 0.000 0.403 121 W C -1.745 174.943 176.519 0.282 0.000 1.144 121 W CA -0.808 56.642 57.345 0.173 0.000 1.175 121 W CB 1.360 30.890 29.460 0.117 0.000 1.483 121 W HN 0.747 nan 8.180 nan 0.000 0.591 122 N N 0.004 119.098 118.700 0.657 0.000 3.193 122 N HA 0.302 5.042 4.740 -0.000 0.000 0.234 122 N C 0.136 175.931 175.510 0.476 0.000 1.267 122 N CA 0.290 53.651 53.050 0.517 0.000 0.875 122 N CB 1.592 40.345 38.487 0.442 0.000 1.592 122 N HN 0.914 nan 8.380 nan 0.000 0.648 123 A N 2.926 126.016 122.820 0.450 0.000 2.070 123 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 123 A C 0.780 178.523 177.584 0.266 0.000 1.159 123 A CA 0.966 53.163 52.037 0.266 0.000 0.656 123 A CB -0.062 19.017 19.000 0.132 0.000 0.800 123 A HN 0.553 nan 8.150 nan 0.000 0.453 124 L N 0.439 121.830 121.223 0.280 0.000 2.506 124 L HA 0.248 4.588 4.340 -0.000 0.000 0.247 124 L C 0.425 177.448 176.870 0.255 0.000 1.141 124 L CA -0.537 54.419 54.840 0.193 0.000 0.973 124 L CB 0.585 42.720 42.059 0.126 0.000 1.319 124 L HN 0.632 nan 8.230 nan 0.000 0.455 125 Y N -1.370 119.040 120.300 0.183 0.000 2.462 125 Y HA 0.228 4.778 4.550 -0.000 0.000 0.261 125 Y C 1.350 177.347 175.900 0.161 0.000 1.146 125 Y CA -0.244 58.022 58.100 0.276 0.000 1.283 125 Y CB -0.042 38.609 38.460 0.318 0.000 1.090 125 Y HN 0.322 nan 8.280 nan 0.000 0.526 126 E N 0.962 120.878 120.200 -0.472 0.000 2.489 126 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 126 E C -0.115 176.380 176.600 -0.176 0.000 1.057 126 E CA 0.223 56.380 56.400 -0.405 0.000 0.866 126 E CB 0.211 29.645 29.700 -0.442 0.000 0.916 126 E HN 0.278 nan 8.360 nan 0.000 0.500 127 K N 1.453 121.789 120.400 -0.107 0.000 2.895 127 K HA 0.159 4.479 4.320 -0.000 0.000 0.191 127 K C -1.146 175.413 176.600 -0.068 0.000 1.117 127 K CA -0.330 55.911 56.287 -0.077 0.000 0.988 127 K CB 0.708 33.180 32.500 -0.047 0.000 1.181 127 K HN 0.036 nan 8.250 nan 0.000 0.598 128 R N 1.550 121.956 120.500 -0.156 0.000 2.489 128 R HA 0.216 4.556 4.340 -0.000 0.000 0.287 128 R C -0.607 175.583 176.300 -0.183 0.000 1.053 128 R CA -0.046 55.889 56.100 -0.275 0.000 1.036 128 R CB 0.398 30.189 30.300 -0.849 0.000 0.966 128 R HN 0.076 nan 8.270 nan 0.000 0.432 129 K N 2.399 122.742 120.400 -0.096 0.000 2.565 129 K HA 0.077 4.397 4.320 -0.000 0.000 0.251 129 K C -0.997 175.567 176.600 -0.059 0.000 0.956 129 K CA -0.714 55.532 56.287 -0.069 0.000 0.809 129 K CB 2.294 34.774 32.500 -0.032 0.000 1.267 129 K HN 0.796 nan 8.250 nan 0.000 0.438 130 E N 2.555 122.705 120.200 -0.084 0.000 2.436 130 E HA -0.066 4.284 4.350 -0.000 0.000 0.262 130 E C -0.697 175.856 176.600 -0.079 0.000 1.063 130 E CA -0.007 56.330 56.400 -0.106 0.000 0.944 130 E CB 0.211 29.860 29.700 -0.086 0.000 0.950 130 E HN 0.573 nan 8.360 nan 0.000 0.444 131 E N -0.044 120.099 120.200 -0.096 0.000 2.971 131 E HA -0.325 4.025 4.350 -0.000 0.000 0.278 131 E C 0.059 176.634 176.600 -0.042 0.000 1.009 131 E CA 0.877 57.236 56.400 -0.068 0.000 0.862 131 E CB -1.569 28.102 29.700 -0.048 0.000 1.436 131 E HN 0.730 nan 8.360 nan 0.000 0.434 132 N N -0.008 118.673 118.700 -0.032 0.000 2.118 132 N HA 0.020 4.760 4.740 -0.000 0.000 0.226 132 N C -0.535 174.996 175.510 0.035 0.000 1.305 132 N CA -0.004 53.062 53.050 0.026 0.000 0.890 132 N CB 0.731 39.251 38.487 0.055 0.000 1.118 132 N HN 0.146 nan 8.380 nan 0.000 0.511 133 E N 1.078 121.240 120.200 -0.064 0.000 2.266 133 E HA 0.288 4.638 4.350 -0.000 0.000 0.277 133 E C -0.478 176.055 176.600 -0.111 0.000 1.018 133 E CA -0.266 56.060 56.400 -0.124 0.000 0.840 133 E CB 1.150 30.545 29.700 -0.508 0.000 1.082 133 E HN 0.075 nan 8.360 nan 0.000 0.395 134 R N 2.670 123.099 120.500 -0.118 0.000 2.621 134 R HA 0.548 4.888 4.340 -0.000 0.000 0.292 134 R C -0.677 175.422 176.300 -0.335 0.000 0.969 134 R CA -0.755 55.111 56.100 -0.389 0.000 0.887 134 R CB 1.189 31.069 30.300 -0.700 0.000 1.180 134 R HN 0.460 nan 8.270 nan 0.000 0.450 135 I N 2.454 122.703 120.570 -0.536 0.000 2.509 135 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 135 I C -0.900 174.786 176.117 -0.718 0.000 1.020 135 I CA -0.656 60.429 61.300 -0.358 0.000 1.088 135 I CB 1.483 39.407 38.000 -0.127 0.000 1.267 135 I HN 0.421 nan 8.210 nan 0.000 0.430 136 F N 6.766 126.633 119.950 -0.138 0.000 2.676 136 F HA 0.467 4.994 4.527 -0.000 0.000 0.371 136 F C -0.281 175.587 175.800 0.112 0.000 1.141 136 F CA -0.377 57.572 58.000 -0.086 0.000 1.133 136 F CB 0.857 39.775 39.000 -0.137 0.000 1.376 136 F HN 0.152 nan 8.300 nan 0.000 0.491 137 I N 3.561 124.323 120.570 0.320 0.000 2.428 137 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 137 I C 0.409 176.761 176.117 0.392 0.000 1.019 137 I CA -0.085 61.382 61.300 0.279 0.000 1.351 137 I CB 0.440 38.555 38.000 0.192 0.000 1.412 137 I HN 0.459 nan 8.210 nan 0.000 0.513 138 N N 3.748 122.616 118.700 0.280 0.000 2.705 138 N HA -0.139 4.601 4.740 -0.000 0.000 0.255 138 N C -2.388 173.405 175.510 0.473 0.000 1.008 138 N CA 0.297 53.524 53.050 0.294 0.000 0.742 138 N CB -1.300 37.280 38.487 0.155 0.000 0.906 138 N HN 0.374 nan 8.380 nan 0.000 0.541 139 P HA 0.331 nan 4.420 nan 0.000 0.276 139 P C -0.285 177.354 177.300 0.565 0.000 1.261 139 P CA -0.167 63.284 63.100 0.585 0.000 0.800 139 P CB 1.527 33.581 31.700 0.590 0.000 1.066 140 S N 0.193 116.104 115.700 0.352 0.000 2.543 140 S HA 0.422 4.892 4.470 -0.000 0.000 0.273 140 S C -0.925 173.654 174.600 -0.035 0.000 1.152 140 S CA -0.781 57.557 58.200 0.230 0.000 0.910 140 S CB 0.403 63.767 63.200 0.273 0.000 1.105 140 S HN 0.239 nan 8.310 nan 0.000 0.465 141 I N 5.866 126.351 120.570 -0.143 0.000 2.269 141 I HA 0.145 4.315 4.170 -0.000 0.000 0.293 141 I C 1.674 177.778 176.117 -0.023 0.000 1.106 141 I CA -0.400 60.814 61.300 -0.143 0.000 1.248 141 I CB 1.094 39.009 38.000 -0.142 0.000 1.444 141 I HN 0.700 nan 8.210 nan 0.000 0.497 142 V N 2.384 122.283 119.914 -0.026 0.000 2.453 142 V HA 0.087 4.207 4.120 -0.000 0.000 0.247 142 V C 0.896 176.987 176.094 -0.004 0.000 1.048 142 V CA 1.311 63.612 62.300 0.002 0.000 1.049 142 V CB -0.268 31.557 31.823 0.003 0.000 0.672 142 V HN 0.667 nan 8.190 nan 0.000 0.457 143 E N -0.226 119.959 120.200 -0.026 0.000 2.456 143 E HA 0.528 4.878 4.350 -0.000 0.000 0.276 143 E C -1.487 175.095 176.600 -0.031 0.000 0.981 143 E CA -0.538 55.851 56.400 -0.019 0.000 0.814 143 E CB 2.431 32.121 29.700 -0.016 0.000 1.382 143 E HN 0.717 nan 8.360 nan 0.000 0.459 144 Q N -0.696 119.093 119.800 -0.018 0.000 2.391 144 Q HA 0.450 4.790 4.340 -0.000 0.000 0.279 144 Q C -0.730 175.263 176.000 -0.012 0.000 1.028 144 Q CA -0.831 54.960 55.803 -0.019 0.000 0.836 144 Q CB 1.635 30.368 28.738 -0.008 0.000 1.414 144 Q HN 0.384 nan 8.270 nan 0.000 0.397 145 S N 1.089 116.781 115.700 -0.014 0.000 2.579 145 S HA 0.086 4.556 4.470 -0.000 0.000 0.275 145 S C 0.590 175.187 174.600 -0.005 0.000 1.345 145 S CA -0.474 57.721 58.200 -0.009 0.000 1.031 145 S CB 0.433 63.627 63.200 -0.010 0.000 0.892 145 S HN 0.622 nan 8.310 nan 0.000 0.529 146 L N 4.026 125.247 121.223 -0.003 0.000 2.418 146 L HA 0.353 4.693 4.340 -0.000 0.000 0.218 146 L C 0.465 177.334 176.870 -0.002 0.000 1.125 146 L CA 0.780 55.619 54.840 -0.001 0.000 0.835 146 L CB -0.561 41.497 42.059 -0.001 0.000 0.953 146 L HN 0.612 nan 8.230 nan 0.000 0.454 147 V N 1.057 120.969 119.914 -0.003 0.000 2.508 147 V HA 0.086 4.206 4.120 -0.000 0.000 0.281 147 V C 0.475 176.567 176.094 -0.004 0.000 1.041 147 V CA -0.286 62.012 62.300 -0.004 0.000 1.016 147 V CB 0.812 32.633 31.823 -0.004 0.000 0.984 147 V HN 0.195 nan 8.190 nan 0.000 0.478 148 K N 4.068 124.466 120.400 -0.004 0.000 2.166 148 K HA 0.760 5.080 4.320 -0.000 0.000 0.245 148 K C -1.319 175.277 176.600 -0.006 0.000 0.967 148 K CA -0.753 55.532 56.287 -0.005 0.000 0.863 148 K CB 1.653 34.150 32.500 -0.004 0.000 1.107 148 K HN 0.334 nan 8.250 nan 0.000 0.436 149 L N 1.842 123.060 121.223 -0.007 0.000 2.438 149 L HA 0.312 4.652 4.340 -0.000 0.000 0.270 149 L C -1.057 175.807 176.870 -0.009 0.000 0.972 149 L CA -0.304 54.530 54.840 -0.009 0.000 0.831 149 L CB 1.933 43.985 42.059 -0.012 0.000 1.273 149 L HN 0.423 nan 8.230 nan 0.000 0.405 150 K N 5.719 126.114 120.400 -0.009 0.000 2.206 150 K HA 0.501 4.821 4.320 -0.000 0.000 0.268 150 K C -1.016 175.579 176.600 -0.009 0.000 1.111 150 K CA -0.191 56.090 56.287 -0.009 0.000 0.955 150 K CB 0.324 32.818 32.500 -0.011 0.000 1.406 150 K HN 0.456 nan 8.250 nan 0.000 0.427 151 L N 2.832 124.050 121.223 -0.007 0.000 2.313 151 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 151 L C 0.214 177.084 176.870 0.001 0.000 1.010 151 L CA -1.320 53.514 54.840 -0.010 0.000 0.814 151 L CB 1.318 43.363 42.059 -0.022 0.000 1.304 151 L HN 0.310 nan 8.230 nan 0.000 0.441 152 I N 0.865 121.434 120.570 -0.002 0.000 2.342 152 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 152 I C -0.089 176.036 176.117 0.014 0.000 1.010 152 I CA -0.129 61.180 61.300 0.014 0.000 1.308 152 I CB 0.713 38.718 38.000 0.008 0.000 1.400 152 I HN 0.604 nan 8.210 nan 0.000 0.488 153 E N 3.803 124.045 120.200 0.069 0.000 2.320 153 E HA 0.790 5.140 4.350 -0.000 0.000 0.264 153 E C -0.228 176.402 176.600 0.051 0.000 0.923 153 E CA -0.956 55.452 56.400 0.012 0.000 0.796 153 E CB 2.430 32.151 29.700 0.035 0.000 1.262 153 E HN 0.720 nan 8.360 nan 0.000 0.428 154 G N -0.484 108.168 108.800 -0.246 0.000 2.949 154 G HA2 0.607 4.567 3.960 -0.000 0.000 0.285 154 G HA3 0.607 4.567 3.960 -0.000 0.000 0.285 154 G C -1.573 172.941 174.900 -0.644 0.000 1.395 154 G CA -0.390 44.553 45.100 -0.261 0.000 0.901 154 G HN 0.577 nan 8.290 nan 0.000 0.519 155 C N -0.855 118.249 119.300 -0.326 0.000 3.307 155 C HA 0.485 4.945 4.460 -0.000 0.000 0.333 155 C C 0.401 175.428 174.990 0.063 0.000 1.291 155 C CA -0.520 58.392 59.018 -0.177 0.000 1.273 155 C CB 1.039 28.776 27.740 -0.005 0.000 1.580 155 C HN 0.575 nan 8.230 nan 0.000 0.481 156 L N 2.369 123.613 121.223 0.035 0.000 2.492 156 L HA 0.176 4.516 4.340 -0.000 0.000 0.223 156 L C 2.152 179.050 176.870 0.046 0.000 1.132 156 L CA 1.442 56.293 54.840 0.018 0.000 0.850 156 L CB -0.746 41.283 42.059 -0.051 0.000 0.966 156 L HN 0.752 nan 8.230 nan 0.000 0.454 157 S N -0.927 114.830 115.700 0.096 0.000 2.593 157 S HA 0.237 4.707 4.470 -0.000 0.000 0.217 157 S C -0.199 174.226 174.600 -0.292 0.000 0.966 157 S CA -0.014 58.123 58.200 -0.106 0.000 0.914 157 S CB -0.153 62.940 63.200 -0.179 0.000 0.776 157 S HN 0.143 nan 8.310 nan 0.000 0.523 158 F N -0.511 119.514 119.950 0.126 0.000 2.588 158 F HA 0.459 4.986 4.527 -0.000 0.000 0.318 158 F C 0.760 176.623 175.800 0.107 0.000 1.155 158 F CA -1.207 56.877 58.000 0.140 0.000 0.967 158 F CB 1.071 40.204 39.000 0.222 0.000 1.236 158 F HN -0.096 nan 8.300 nan 0.000 0.455 159 G N 2.471 111.422 108.800 0.251 0.000 3.295 159 G HA2 0.333 4.293 3.960 -0.000 0.000 0.231 159 G HA3 0.333 4.293 3.960 -0.000 0.000 0.231 159 G C -0.173 174.827 174.900 0.167 0.000 1.277 159 G CA 0.472 45.674 45.100 0.170 0.000 1.013 159 G HN 0.336 nan 8.290 nan 0.000 0.509 160 I N -0.948 119.760 120.570 0.231 0.000 2.693 160 I HA 0.546 4.716 4.170 -0.000 0.000 0.303 160 I C -0.442 175.775 176.117 0.167 0.000 1.025 160 I CA -1.057 60.333 61.300 0.149 0.000 1.086 160 I CB 2.708 40.771 38.000 0.105 0.000 1.268 160 I HN 0.054 nan 8.210 nan 0.000 0.440 161 E N 2.078 122.321 120.200 0.072 0.000 2.308 161 E HA 0.770 5.119 4.350 -0.000 0.000 0.275 161 E C -1.157 175.453 176.600 0.016 0.000 0.890 161 E CA -0.628 55.838 56.400 0.109 0.000 0.754 161 E CB 1.860 31.605 29.700 0.075 0.000 1.207 161 E HN 0.769 nan 8.360 nan 0.000 0.426 162 G N 2.522 111.353 108.800 0.053 0.000 2.623 162 G HA2 0.320 4.280 3.960 -0.000 0.000 0.290 162 G HA3 0.320 4.280 3.960 -0.000 0.000 0.290 162 G C -1.401 173.506 174.900 0.013 0.000 1.437 162 G CA -0.888 44.189 45.100 -0.038 0.000 0.798 162 G HN 0.374 nan 8.290 nan 0.000 0.488 163 K N -0.081 120.306 120.400 -0.021 0.000 2.276 163 K HA 0.566 4.885 4.320 -0.000 0.000 0.283 163 K C -0.539 176.053 176.600 -0.014 0.000 1.044 163 K CA -0.262 56.022 56.287 -0.006 0.000 0.944 163 K CB 1.563 34.052 32.500 -0.018 0.000 1.012 163 K HN 0.243 nan 8.250 nan 0.000 0.472 164 V N 2.358 122.281 119.914 0.015 0.000 2.735 164 V HA 0.255 4.375 4.120 -0.000 0.000 0.310 164 V C -0.558 175.539 176.094 0.006 0.000 1.061 164 V CA -0.959 61.348 62.300 0.012 0.000 0.913 164 V CB 1.783 33.645 31.823 0.066 0.000 1.005 164 V HN 0.755 nan 8.190 nan 0.000 0.428 165 E N 4.133 124.331 120.200 -0.004 0.000 2.109 165 E HA 0.598 4.948 4.350 -0.000 0.000 0.278 165 E C -0.845 175.755 176.600 0.001 0.000 0.954 165 E CA -0.634 55.763 56.400 -0.004 0.000 0.779 165 E CB 0.955 30.650 29.700 -0.010 0.000 1.093 165 E HN 0.647 nan 8.360 nan 0.000 0.401 166 R N 4.174 124.675 120.500 0.002 0.000 2.725 166 R HA 0.421 4.761 4.340 -0.000 0.000 0.277 166 R C -2.634 173.667 176.300 0.002 0.000 0.987 166 R CA -2.451 53.653 56.100 0.007 0.000 0.901 166 R CB 1.534 31.842 30.300 0.013 0.000 1.207 166 R HN 0.409 nan 8.270 nan 0.000 0.463 167 P HA -0.104 nan 4.420 nan 0.000 0.265 167 P C 0.396 177.692 177.300 -0.007 0.000 1.187 167 P CA 0.422 63.521 63.100 -0.001 0.000 0.766 167 P CB 0.823 32.523 31.700 0.001 0.000 0.820 168 S N 2.763 118.457 115.700 -0.010 0.000 2.387 168 S HA 0.003 4.473 4.470 -0.000 0.000 0.226 168 S C 0.762 175.352 174.600 -0.016 0.000 1.026 168 S CA 0.733 58.926 58.200 -0.013 0.000 0.972 168 S CB -0.330 62.864 63.200 -0.010 0.000 0.814 168 S HN 0.341 nan 8.310 nan 0.000 0.477 169 I N 1.937 122.496 120.570 -0.018 0.000 2.608 169 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 169 I C -1.324 174.767 176.117 -0.043 0.000 1.049 169 I CA -1.180 60.104 61.300 -0.026 0.000 1.063 169 I CB 2.350 40.340 38.000 -0.017 0.000 1.248 169 I HN -0.030 nan 8.210 nan 0.000 0.424 170 V N 1.429 121.297 119.914 -0.076 0.000 2.577 170 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 170 V C -0.134 175.878 176.094 -0.137 0.000 1.042 170 V CA -0.609 61.624 62.300 -0.112 0.000 0.872 170 V CB 1.318 33.039 31.823 -0.169 0.000 0.998 170 V HN 0.759 nan 8.190 nan 0.000 0.423 171 S N 4.063 119.704 115.700 -0.099 0.000 2.580 171 S HA 0.777 5.247 4.470 -0.000 0.000 0.274 171 S C -0.508 174.015 174.600 -0.128 0.000 1.329 171 S CA -0.221 57.926 58.200 -0.087 0.000 1.036 171 S CB 0.551 63.723 63.200 -0.047 0.000 0.919 171 S HN 0.630 nan 8.310 nan 0.000 0.515 172 I N 2.550 123.055 120.570 -0.110 0.000 2.913 172 I HA 0.538 4.708 4.170 -0.000 0.000 0.302 172 I C -0.714 175.420 176.117 0.028 0.000 1.246 172 I CA -0.364 60.856 61.300 -0.133 0.000 1.010 172 I CB 2.131 39.942 38.000 -0.315 0.000 1.259 172 I HN 0.763 nan 8.210 nan 0.000 0.434 173 S N 5.623 121.384 115.700 0.102 0.000 2.540 173 S HA 0.926 5.396 4.470 -0.000 0.000 0.275 173 S C -1.218 173.561 174.600 0.299 0.000 1.123 173 S CA -0.413 57.860 58.200 0.120 0.000 0.907 173 S CB 2.184 65.405 63.200 0.036 0.000 1.081 173 S HN 0.737 nan 8.310 nan 0.000 0.476 174 Y N -0.440 119.888 120.300 0.047 0.000 2.953 174 Y HA 0.781 5.331 4.550 -0.000 0.000 0.321 174 Y C -2.362 173.480 175.900 -0.097 0.000 1.514 174 Y CA -1.746 56.457 58.100 0.171 0.000 1.091 174 Y CB 0.459 39.160 38.460 0.401 0.000 1.700 174 Y HN 0.651 nan 8.280 nan 0.000 0.436 175 Y N 1.068 121.578 120.300 0.350 0.000 2.470 175 Y HA 0.418 4.968 4.550 0.000 0.000 0.341 175 Y C -0.767 175.308 175.900 0.292 0.000 1.021 175 Y CA -1.129 57.085 58.100 0.190 0.000 1.025 175 Y CB 1.707 40.241 38.460 0.124 0.000 1.266 175 Y HN 0.722 nan 8.280 nan 0.000 0.448 176 D N 0.837 121.448 120.400 0.351 0.000 2.433 176 D HA 0.078 4.718 4.640 -0.000 0.000 0.255 176 D C 1.014 177.407 176.300 0.156 0.000 1.226 176 D CA -0.476 53.667 54.000 0.238 0.000 1.015 176 D CB 0.783 41.702 40.800 0.198 0.000 1.091 176 D HN 0.494 nan 8.370 nan 0.000 0.527 177 I N -0.269 120.356 120.570 0.091 0.000 2.502 177 I HA -0.260 3.910 4.170 -0.000 0.000 0.258 177 I C 1.196 177.333 176.117 0.034 0.000 1.172 177 I CA 1.515 62.851 61.300 0.060 0.000 1.430 177 I CB -0.469 37.562 38.000 0.051 0.000 1.086 177 I HN 0.368 nan 8.210 nan 0.000 0.440 178 N N -0.793 117.920 118.700 0.022 0.000 2.409 178 N HA 0.187 4.927 4.740 -0.000 0.000 0.174 178 N C 1.170 176.493 175.510 -0.313 0.000 1.037 178 N CA 0.723 53.720 53.050 -0.089 0.000 0.898 178 N CB 0.535 39.027 38.487 0.008 0.000 1.010 178 N HN 0.406 nan 8.380 nan 0.000 0.445 179 G N -0.838 107.815 108.800 -0.246 0.000 2.273 179 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.162 179 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.162 179 G C -0.827 174.012 174.900 -0.103 0.000 1.006 179 G CA -0.646 44.319 45.100 -0.226 0.000 0.704 179 G HN 0.122 nan 8.290 nan 0.000 0.487 180 Y N 1.569 121.974 120.300 0.175 0.000 2.304 180 Y HA 0.603 5.153 4.550 0.000 0.000 0.328 180 Y C 0.932 176.781 175.900 -0.085 0.000 1.123 180 Y CA -0.896 57.232 58.100 0.048 0.000 1.218 180 Y CB 0.958 39.396 38.460 -0.036 0.000 1.207 180 Y HN 0.073 nan 8.280 nan 0.000 0.495 181 K N 3.050 123.343 120.400 -0.180 0.000 2.219 181 K HA 0.229 4.549 4.320 -0.000 0.000 0.258 181 K C -0.877 175.286 176.600 -0.729 0.000 1.008 181 K CA -0.201 55.670 56.287 -0.694 0.000 0.928 181 K CB 0.425 32.547 32.500 -0.629 0.000 0.983 181 K HN 0.783 nan 8.250 nan 0.000 0.484 182 H N 1.471 120.126 119.070 -0.690 0.000 3.016 182 H HA 0.338 4.894 4.556 -0.000 0.000 0.362 182 H C -1.330 173.733 175.328 -0.442 0.000 1.233 182 H CA -0.799 54.894 56.048 -0.591 0.000 1.124 182 H CB 1.424 30.672 29.762 -0.858 0.000 1.850 182 H HN 0.243 nan 8.280 nan 0.000 0.549 183 L N 2.097 123.276 121.223 -0.074 0.000 2.349 183 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 183 L C -0.248 176.672 176.870 0.083 0.000 0.996 183 L CA -0.299 54.538 54.840 -0.004 0.000 0.825 183 L CB 1.381 43.419 42.059 -0.034 0.000 1.243 183 L HN 0.496 nan 8.230 nan 0.000 0.412 184 K N 2.988 123.464 120.400 0.127 0.000 2.482 184 K HA 0.647 4.967 4.320 -0.000 0.000 0.257 184 K C -1.251 175.364 176.600 0.025 0.000 0.969 184 K CA -0.748 55.606 56.287 0.112 0.000 0.842 184 K CB 2.604 35.233 32.500 0.215 0.000 1.359 184 K HN 0.275 nan 8.250 nan 0.000 0.441 185 I N 3.948 124.525 120.570 0.012 0.000 2.330 185 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 185 I C -0.533 175.573 176.117 -0.018 0.000 1.025 185 I CA -0.354 60.935 61.300 -0.018 0.000 1.197 185 I CB 0.629 38.626 38.000 -0.004 0.000 1.358 185 I HN 0.442 nan 8.210 nan 0.000 0.467 186 L N 8.056 129.238 121.223 -0.068 0.000 2.265 186 L HA 0.403 4.743 4.340 -0.000 0.000 0.288 186 L C 0.331 177.193 176.870 -0.013 0.000 1.058 186 L CA -0.449 54.369 54.840 -0.037 0.000 0.809 186 L CB 0.708 42.678 42.059 -0.147 0.000 1.179 186 L HN 0.535 nan 8.230 nan 0.000 0.429 187 K N 3.193 123.622 120.400 0.048 0.000 2.482 187 K HA 0.861 5.181 4.320 -0.000 0.000 0.251 187 K C -0.472 176.184 176.600 0.095 0.000 0.936 187 K CA -0.347 55.965 56.287 0.042 0.000 0.791 187 K CB 2.925 35.442 32.500 0.028 0.000 1.213 187 K HN 0.683 nan 8.250 nan 0.000 0.428 188 G N 2.295 111.126 108.800 0.050 0.000 2.384 188 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.113 188 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.113 188 G C -0.527 174.332 174.900 -0.067 0.000 1.224 188 G CA -0.209 44.911 45.100 0.033 0.000 1.126 188 G HN 0.557 nan 8.290 nan 0.000 0.461 189 I N 0.676 121.132 120.570 -0.190 0.000 4.070 189 I HA 0.223 4.393 4.170 -0.000 0.000 0.328 189 I C 1.884 177.791 176.117 -0.350 0.000 1.298 189 I CA 0.225 61.376 61.300 -0.249 0.000 1.173 189 I CB -0.138 37.700 38.000 -0.271 0.000 1.051 189 I HN 0.532 nan 8.210 nan 0.000 0.409 190 H N -0.193 118.808 119.070 -0.114 0.000 2.389 190 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 190 H C 2.395 177.566 175.328 -0.262 0.000 1.081 190 H CA 1.574 57.526 56.048 -0.160 0.000 1.345 190 H CB -0.222 29.690 29.762 0.250 0.000 1.393 190 H HN 0.308 nan 8.280 nan 0.000 0.520 191 S N 0.558 116.249 115.700 -0.015 0.000 2.383 191 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 191 S C 2.309 176.853 174.600 -0.093 0.000 1.026 191 S CA 0.949 59.116 58.200 -0.054 0.000 0.981 191 S CB 0.117 63.298 63.200 -0.031 0.000 0.818 191 S HN 0.137 nan 8.310 nan 0.000 0.472 192 R N 1.388 121.803 120.500 -0.142 0.000 2.070 192 R HA 0.128 4.468 4.340 -0.000 0.000 0.232 192 R C 2.159 178.341 176.300 -0.197 0.000 1.138 192 R CA 2.112 58.126 56.100 -0.143 0.000 0.936 192 R CB -1.240 28.966 30.300 -0.157 0.000 0.839 192 R HN 0.597 nan 8.270 nan 0.000 0.429 193 I N -0.282 120.045 120.570 -0.405 0.000 2.179 193 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 193 I C 2.087 177.935 176.117 -0.448 0.000 1.088 193 I CA 1.190 62.177 61.300 -0.523 0.000 1.357 193 I CB -0.388 37.050 38.000 -0.937 0.000 1.051 193 I HN 0.105 nan 8.210 nan 0.000 0.409 194 F N 1.912 121.410 119.950 -0.754 0.000 2.043 194 F HA -0.361 4.166 4.527 0.000 0.000 0.297 194 F C 2.712 178.446 175.800 -0.111 0.000 1.118 194 F CA 2.033 59.805 58.000 -0.380 0.000 1.202 194 F CB -0.414 38.399 39.000 -0.310 0.000 0.965 194 F HN 0.061 nan 8.300 nan 0.000 0.482 195 Q N -1.516 118.361 119.800 0.130 0.000 2.234 195 Q HA -0.302 4.038 4.340 -0.000 0.000 0.206 195 Q C 1.995 178.036 176.000 0.068 0.000 0.980 195 Q CA 1.852 57.732 55.803 0.128 0.000 0.869 195 Q CB -0.481 28.317 28.738 0.099 0.000 0.912 195 Q HN 0.676 nan 8.270 nan 0.000 0.436 196 H N 0.514 119.538 119.070 -0.076 0.000 2.343 196 H HA -0.039 4.517 4.556 -0.000 0.000 0.303 196 H C 1.790 177.108 175.328 -0.016 0.000 1.068 196 H CA 1.256 57.258 56.048 -0.076 0.000 1.359 196 H CB 0.450 30.135 29.762 -0.127 0.000 1.402 196 H HN 0.102 nan 8.280 nan 0.000 0.515 197 E N -0.036 120.240 120.200 0.127 0.000 2.158 197 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 197 E C 2.036 178.653 176.600 0.029 0.000 0.982 197 E CA 0.496 56.977 56.400 0.135 0.000 0.823 197 E CB -0.378 29.369 29.700 0.078 0.000 0.766 197 E HN 0.530 nan 8.360 nan 0.000 0.468 198 F N 2.368 122.144 119.950 -0.290 0.000 2.146 198 F HA -0.187 4.340 4.527 0.000 0.000 0.298 198 F C 1.706 177.424 175.800 -0.136 0.000 1.096 198 F CA 1.205 59.036 58.000 -0.282 0.000 1.275 198 F CB 0.257 39.050 39.000 -0.346 0.000 1.008 198 F HN -0.116 nan 8.300 nan 0.000 0.480 199 D N -0.648 119.696 120.400 -0.094 0.000 2.182 199 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 199 D C 2.115 178.257 176.300 -0.263 0.000 0.986 199 D CA 1.226 55.092 54.000 -0.223 0.000 0.847 199 D CB -0.509 40.150 40.800 -0.236 0.000 0.942 199 D HN 0.404 nan 8.370 nan 0.000 0.467 200 H N -0.136 118.825 119.070 -0.180 0.000 2.421 200 H HA -0.003 4.553 4.556 -0.000 0.000 0.298 200 H C 2.095 177.341 175.328 -0.137 0.000 1.087 200 H CA 0.653 56.623 56.048 -0.130 0.000 1.330 200 H CB 0.004 29.716 29.762 -0.084 0.000 1.388 200 H HN 0.228 nan 8.280 nan 0.000 0.526 201 L N 0.052 121.221 121.223 -0.090 0.000 2.376 201 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 201 L C 0.420 177.169 176.870 -0.202 0.000 1.133 201 L CA 0.874 55.627 54.840 -0.147 0.000 0.816 201 L CB -0.154 41.784 42.059 -0.202 0.000 0.933 201 L HN 0.160 nan 8.230 nan 0.000 0.449 202 N N -0.458 118.092 118.700 -0.250 0.000 2.401 202 N HA 0.214 4.954 4.740 -0.000 0.000 0.264 202 N C 0.998 176.425 175.510 -0.137 0.000 1.238 202 N CA 0.439 53.362 53.050 -0.213 0.000 0.889 202 N CB 1.094 39.412 38.487 -0.282 0.000 1.196 202 N HN 0.176 nan 8.380 nan 0.000 0.511 203 G N 0.179 108.919 108.800 -0.100 0.000 2.200 203 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 203 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 203 G C 0.177 175.027 174.900 -0.083 0.000 0.993 203 G CA 0.875 45.937 45.100 -0.064 0.000 0.701 203 G HN 0.348 nan 8.290 nan 0.000 0.524 204 T N 0.959 115.428 114.554 -0.142 0.000 2.856 204 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 204 T C -0.115 174.435 174.700 -0.251 0.000 0.980 204 T CA -0.282 61.727 62.100 -0.152 0.000 1.091 204 T CB 1.985 70.765 68.868 -0.147 0.000 0.936 204 T HN 0.140 nan 8.240 nan 0.000 0.503 205 L N 2.547 123.669 121.223 -0.168 0.000 2.323 205 L HA 0.483 4.823 4.340 -0.000 0.000 0.265 205 L C 1.110 177.915 176.870 -0.109 0.000 1.012 205 L CA -1.187 53.554 54.840 -0.165 0.000 0.820 205 L CB 1.001 43.117 42.059 0.095 0.000 1.334 205 L HN 0.799 nan 8.230 nan 0.000 0.427 206 F N 0.600 120.309 119.950 -0.402 0.000 2.494 206 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 206 F C 1.643 177.278 175.800 -0.274 0.000 1.106 206 F CA 0.718 58.538 58.000 -0.299 0.000 1.452 206 F CB -0.393 38.500 39.000 -0.178 0.000 1.085 206 F HN 0.442 nan 8.300 nan 0.000 0.569 207 I N -1.111 119.071 120.570 -0.647 0.000 2.761 207 I HA -0.102 4.068 4.170 -0.000 0.000 0.261 207 I C 1.168 177.104 176.117 -0.303 0.000 1.198 207 I CA 0.948 61.881 61.300 -0.612 0.000 1.482 207 I CB -0.712 36.908 38.000 -0.634 0.000 1.100 207 I HN -0.037 nan 8.210 nan 0.000 0.445 208 D N 1.967 122.247 120.400 -0.200 0.000 2.183 208 D HA -0.008 4.632 4.640 -0.000 0.000 0.203 208 D C 0.918 177.155 176.300 -0.105 0.000 0.969 208 D CA 1.128 55.056 54.000 -0.119 0.000 0.842 208 D CB 0.078 40.829 40.800 -0.081 0.000 0.957 208 D HN 0.506 nan 8.370 nan 0.000 0.484 212 Q N 0.580 120.345 119.800 -0.058 0.000 2.156 212 Q HA -0.188 4.152 4.340 -0.000 0.000 0.211 212 Q C 1.836 177.804 176.000 -0.052 0.000 0.995 212 Q CA 2.318 58.090 55.803 -0.052 0.000 0.877 212 Q CB -0.158 28.557 28.738 -0.038 0.000 0.920 212 Q HN 0.550 nan 8.270 nan 0.000 0.416 213 V N 0.252 120.137 119.914 -0.049 0.000 2.346 213 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 213 V C 1.271 177.331 176.094 -0.057 0.000 1.037 213 V CA 2.093 64.366 62.300 -0.045 0.000 1.029 213 V CB -0.236 31.566 31.823 -0.035 0.000 0.663 213 V HN 0.407 nan 8.190 nan 0.000 0.454 214 D N -0.585 119.772 120.400 -0.071 0.000 2.178 214 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 214 D C 2.136 178.366 176.300 -0.118 0.000 0.974 214 D CA 0.694 54.640 54.000 -0.090 0.000 0.841 214 D CB -0.163 40.576 40.800 -0.102 0.000 0.953 214 D HN 0.118 nan 8.370 nan 0.000 0.478 215 K N 1.236 121.561 120.400 -0.125 0.000 2.009 215 K HA -0.093 4.227 4.320 -0.000 0.000 0.210 215 K C 1.832 178.375 176.600 -0.095 0.000 1.049 215 K CA 1.246 57.453 56.287 -0.135 0.000 0.929 215 K CB -0.292 32.139 32.500 -0.115 0.000 0.714 215 K HN -0.005 nan 8.250 nan 0.000 0.440 216 K N 0.467 120.826 120.400 -0.068 0.000 2.032 216 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 216 K C 2.081 178.656 176.600 -0.043 0.000 1.048 216 K CA 1.544 57.803 56.287 -0.047 0.000 0.927 216 K CB -0.164 32.314 32.500 -0.037 0.000 0.712 216 K HN 0.017 nan 8.250 nan 0.000 0.441 217 K N 0.806 121.177 120.400 -0.048 0.000 2.152 217 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 217 K C 1.555 178.131 176.600 -0.041 0.000 1.048 217 K CA 1.103 57.366 56.287 -0.039 0.000 0.933 217 K CB -0.009 32.466 32.500 -0.041 0.000 0.721 217 K HN 0.047 nan 8.250 nan 0.000 0.447 218 V N 1.029 120.904 119.914 -0.064 0.000 3.647 218 V HA 0.036 4.156 4.120 -0.000 0.000 0.279 218 V C 2.160 178.224 176.094 -0.050 0.000 1.314 218 V CA 0.254 62.513 62.300 -0.068 0.000 1.125 218 V CB -0.385 31.363 31.823 -0.126 0.000 0.907 218 V HN 0.285 nan 8.190 nan 0.000 0.434 219 R N 1.300 121.778 120.500 -0.037 0.000 2.083 219 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 219 R C -0.381 175.930 176.300 0.017 0.000 1.137 219 R CA 2.300 58.393 56.100 -0.011 0.000 0.951 219 R CB -0.979 29.315 30.300 -0.009 0.000 0.851 219 R HN 0.451 nan 8.270 nan 0.000 0.434 220 P HA -0.150 nan 4.420 nan 0.000 0.216 220 P C 0.326 177.653 177.300 0.044 0.000 1.153 220 P CA 1.524 64.641 63.100 0.028 0.000 0.848 220 P CB 0.021 31.733 31.700 0.020 0.000 0.787 221 K N -0.945 119.479 120.400 0.041 0.000 2.057 221 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 221 K C 1.971 178.628 176.600 0.096 0.000 1.050 221 K CA 0.983 57.306 56.287 0.060 0.000 0.935 221 K CB -1.020 31.509 32.500 0.049 0.000 0.715 221 K HN 0.058 nan 8.250 nan 0.000 0.439 222 L N 2.516 123.792 121.223 0.088 0.000 2.012 222 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 222 L C 1.879 178.880 176.870 0.219 0.000 1.073 222 L CA 1.676 56.609 54.840 0.154 0.000 0.748 222 L CB -0.925 41.176 42.059 0.070 0.000 0.891 222 L HN 0.206 nan 8.230 nan 0.000 0.431 223 N N -0.334 118.450 118.700 0.140 0.000 2.104 223 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 223 N C 1.767 177.339 175.510 0.103 0.000 1.024 223 N CA 1.294 54.413 53.050 0.115 0.000 0.853 223 N CB -0.186 38.346 38.487 0.074 0.000 1.008 223 N HN 0.476 nan 8.380 nan 0.000 0.424 224 E N 0.182 120.438 120.200 0.093 0.000 2.085 224 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 224 E C 1.710 178.368 176.600 0.096 0.000 0.994 224 E CA 0.733 57.181 56.400 0.080 0.000 0.801 224 E CB -0.071 29.672 29.700 0.070 0.000 0.743 224 E HN 0.111 nan 8.360 nan 0.000 0.453 225 L N 0.355 121.660 121.223 0.136 0.000 2.131 225 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 225 L C 2.043 178.986 176.870 0.120 0.000 1.092 225 L CA 1.388 56.317 54.840 0.148 0.000 0.759 225 L CB -0.339 41.858 42.059 0.231 0.000 0.903 225 L HN 0.186 nan 8.230 nan 0.000 0.435 226 I N -1.152 119.484 120.570 0.109 0.000 2.252 226 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 226 I C 2.531 178.698 176.117 0.084 0.000 1.102 226 I CA 1.023 62.357 61.300 0.058 0.000 1.385 226 I CB -0.248 37.776 38.000 0.042 0.000 1.064 226 I HN 0.188 nan 8.210 nan 0.000 0.414 227 R N 0.558 121.100 120.500 0.070 0.000 2.081 227 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 227 R C 1.879 178.202 176.300 0.038 0.000 1.131 227 R CA 1.605 57.733 56.100 0.048 0.000 0.960 227 R CB -0.455 29.869 30.300 0.041 0.000 0.856 227 R HN 0.320 nan 8.270 nan 0.000 0.436 228 D N -0.009 120.423 120.400 0.054 0.000 2.097 228 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 228 D C 1.636 177.953 176.300 0.028 0.000 0.989 228 D CA 1.151 55.174 54.000 0.038 0.000 0.827 228 D CB -0.383 40.451 40.800 0.056 0.000 0.966 228 D HN 0.219 nan 8.370 nan 0.000 0.456 229 Y N 1.450 121.714 120.300 -0.061 0.000 2.145 229 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 229 Y C 1.991 177.815 175.900 -0.127 0.000 1.145 229 Y CA 1.374 59.413 58.100 -0.102 0.000 1.148 229 Y CB 0.184 38.568 38.460 -0.126 0.000 0.981 229 Y HN -0.243 nan 8.280 nan 0.000 0.507 230 K N 0.593 120.959 120.400 -0.056 0.000 2.360 230 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 230 K C 1.634 178.114 176.600 -0.201 0.000 1.046 230 K CA 0.891 57.104 56.287 -0.123 0.000 0.940 230 K CB -0.527 31.975 32.500 0.003 0.000 0.748 230 K HN 0.413 nan 8.250 nan 0.000 0.465 231 A N 0.695 123.404 122.820 -0.185 0.000 2.250 231 A HA -0.010 4.310 4.320 -0.000 0.000 0.208 231 A C 1.638 179.069 177.584 -0.255 0.000 1.254 231 A CA 0.766 52.704 52.037 -0.165 0.000 0.858 231 A CB -0.430 18.512 19.000 -0.097 0.000 0.820 231 A HN 0.169 nan 8.150 nan 0.000 0.484 232 T N -0.390 113.880 114.554 -0.473 0.000 2.937 232 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 232 T C 0.958 175.380 174.700 -0.463 0.000 1.051 232 T CA 0.973 62.726 62.100 -0.579 0.000 1.141 232 T CB -0.225 68.044 68.868 -0.999 0.000 0.879 232 T HN 0.699 nan 8.240 nan 0.000 0.459 233 H N 1.300 120.274 119.070 -0.160 0.000 2.524 233 H HA 0.407 4.963 4.556 -0.000 0.000 0.297 233 H C 0.572 175.855 175.328 -0.074 0.000 1.115 233 H CA -0.258 55.731 56.048 -0.099 0.000 1.027 233 H CB -0.329 29.383 29.762 -0.082 0.000 1.591 233 H HN 0.278 nan 8.280 nan 0.000 0.543 234 S N -0.042 115.640 115.700 -0.030 0.000 2.835 234 S HA 0.154 4.624 4.470 -0.000 0.000 0.194 234 S C 0.524 175.114 174.600 -0.017 0.000 1.364 234 S CA -0.740 57.447 58.200 -0.020 0.000 1.167 234 S CB 0.064 63.238 63.200 -0.044 0.000 1.223 234 S HN 0.272 nan 8.310 nan 0.000 0.512 235 E N 1.620 121.819 120.200 -0.002 0.000 2.494 235 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 235 E C 0.664 177.263 176.600 -0.003 0.000 1.074 235 E CA 0.203 56.600 56.400 -0.005 0.000 0.867 235 E CB 0.200 29.900 29.700 -0.001 0.000 0.924 235 E HN 0.840 nan 8.360 nan 0.000 0.502 236 E N 0.000 120.199 120.200 -0.001 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 236 E CB 0.000 29.701 29.700 0.002 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440