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_E 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 HSEEPL 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 0.000 176.306 176.300 0.010 0.000 2.045 63 D CA 0.000 54.007 54.000 0.012 0.000 0.868 63 D CB 0.000 40.811 40.800 0.018 0.000 0.688 64 E N 0.428 120.630 120.200 0.004 0.000 2.319 64 E HA 0.377 4.727 4.350 0.000 0.000 0.268 64 E C 0.089 176.691 176.600 0.004 0.000 1.050 64 E CA -0.794 55.608 56.400 0.004 0.000 0.878 64 E CB 1.504 31.204 29.700 0.001 0.000 1.066 64 E HN 0.181 nan 8.360 nan 0.000 0.406 65 I N 2.117 122.691 120.570 0.008 0.000 3.838 65 I HA 0.044 4.215 4.170 0.000 0.000 0.320 65 I C -0.533 175.586 176.117 0.004 0.000 1.429 65 I CA 0.316 61.622 61.300 0.010 0.000 1.223 65 I CB -0.329 37.681 38.000 0.017 0.000 1.147 65 I HN 0.084 nan 8.210 nan 0.000 0.410 66 K N 2.270 122.668 120.400 -0.003 0.000 2.356 66 K HA 0.299 4.619 4.320 0.000 0.000 0.243 66 K C -0.507 176.084 176.600 -0.015 0.000 1.072 66 K CA -0.740 55.543 56.287 -0.006 0.000 1.014 66 K CB 0.604 33.102 32.500 -0.004 0.000 1.523 66 K HN 0.274 nan 8.250 nan 0.000 0.455 67 I N 3.386 123.947 120.570 -0.014 0.000 2.668 67 I HA -0.110 4.060 4.170 0.000 0.000 0.285 67 I C 0.214 176.319 176.117 -0.020 0.000 1.168 67 I CA 0.088 61.374 61.300 -0.024 0.000 1.424 67 I CB 0.537 38.526 38.000 -0.017 0.000 1.377 67 I HN 0.190 nan 8.210 nan 0.000 0.560 68 V N 5.759 125.655 119.914 -0.029 0.000 2.716 68 V HA 0.663 4.783 4.120 0.000 0.000 0.304 68 V C -0.212 175.855 176.094 -0.044 0.000 1.053 68 V CA -0.828 61.458 62.300 -0.024 0.000 0.984 68 V CB 1.543 33.353 31.823 -0.022 0.000 1.021 68 V HN 0.537 nan 8.190 nan 0.000 0.467 69 K N 1.525 121.891 120.400 -0.057 0.000 2.258 69 K HA 0.342 4.662 4.320 0.000 0.000 0.236 69 K C 0.486 176.963 176.600 -0.206 0.000 1.008 69 K CA -0.743 55.475 56.287 -0.114 0.000 0.869 69 K CB 1.071 33.535 32.500 -0.060 0.000 1.171 69 K HN 0.818 nan 8.250 nan 0.000 0.447 70 Y N 2.951 122.930 120.300 -0.535 0.000 2.012 70 Y HA -0.295 4.255 4.550 0.000 0.000 0.243 70 Y C -1.122 174.543 175.900 -0.390 0.000 1.237 70 Y CA 2.708 60.386 58.100 -0.703 0.000 1.057 70 Y CB -1.977 35.950 38.460 -0.888 0.000 0.866 70 Y HN 0.498 nan 8.280 nan 0.000 0.511 71 P HA -0.046 nan 4.420 nan 0.000 0.222 71 P C -0.049 176.706 177.300 -0.909 0.000 1.153 71 P CA 1.181 63.599 63.100 -1.137 0.000 0.798 71 P CB -0.192 30.827 31.700 -1.134 0.000 0.796 72 D N 0.575 120.464 120.400 -0.851 0.000 2.752 72 D HA -0.099 4.541 4.640 0.000 0.000 0.225 72 D C -1.278 174.861 176.300 -0.269 0.000 1.104 72 D CA -0.341 53.356 54.000 -0.505 0.000 0.832 72 D CB 0.861 41.553 40.800 -0.180 0.000 1.161 72 D HN 0.070 nan 8.370 nan 0.000 0.505 73 P HA -0.074 nan 4.420 nan 0.000 0.220 73 P C 1.682 178.958 177.300 -0.040 0.000 1.148 73 P CA 0.410 63.461 63.100 -0.081 0.000 0.803 73 P CB 0.235 31.923 31.700 -0.019 0.000 0.782 74 I N -0.899 119.655 120.570 -0.027 0.000 2.614 74 I HA -0.139 4.031 4.170 0.000 0.000 0.258 74 I C 1.566 177.681 176.117 -0.004 0.000 1.189 74 I CA 0.927 62.221 61.300 -0.010 0.000 1.462 74 I CB -0.081 37.918 38.000 -0.002 0.000 1.092 74 I HN -0.098 nan 8.210 nan 0.000 0.442 75 L N 0.437 121.659 121.223 -0.002 0.000 2.552 75 L HA -0.033 4.308 4.340 0.000 0.000 0.227 75 L C 1.663 178.554 176.870 0.035 0.000 1.146 75 L CA 0.674 55.540 54.840 0.043 0.000 0.858 75 L CB -0.484 41.617 42.059 0.070 0.000 0.969 75 L HN 0.265 nan 8.230 nan 0.000 0.451 76 R N -0.384 120.120 120.500 0.007 0.000 2.397 76 R HA 0.210 4.550 4.340 0.000 0.000 0.241 76 R C 0.398 176.690 176.300 -0.013 0.000 0.914 76 R CA -0.078 56.022 56.100 0.000 0.000 1.071 76 R CB 0.472 30.772 30.300 0.001 0.000 1.116 76 R HN 0.295 nan 8.270 nan 0.000 0.524 77 R N 0.706 121.198 120.500 -0.014 0.000 2.543 77 R HA 0.285 4.626 4.340 0.000 0.000 0.268 77 R C 0.317 176.597 176.300 -0.033 0.000 1.067 77 R CA -0.745 55.343 56.100 -0.020 0.000 1.142 77 R CB 1.071 31.361 30.300 -0.016 0.000 1.110 77 R HN -0.293 nan 8.270 nan 0.000 0.549 78 R N 1.099 121.577 120.500 -0.037 0.000 2.202 78 R HA 0.143 4.483 4.340 0.000 0.000 0.334 78 R C -0.639 175.630 176.300 -0.052 0.000 1.036 78 R CA 0.019 56.088 56.100 -0.052 0.000 0.878 78 R CB 1.224 31.497 30.300 -0.045 0.000 1.067 78 R HN 0.520 nan 8.270 nan 0.000 0.457 79 S N 2.684 118.344 115.700 -0.067 0.000 2.562 79 S HA 0.059 4.529 4.470 0.000 0.000 0.281 79 S C 0.024 174.591 174.600 -0.055 0.000 1.333 79 S CA -0.120 58.045 58.200 -0.059 0.000 1.052 79 S CB 0.610 63.770 63.200 -0.068 0.000 0.884 79 S HN 0.419 nan 8.310 nan 0.000 0.506 80 E N 1.210 121.381 120.200 -0.049 0.000 2.314 80 E HA 0.295 4.645 4.350 0.000 0.000 0.262 80 E C -0.612 175.954 176.600 -0.057 0.000 1.093 80 E CA -0.675 55.694 56.400 -0.051 0.000 0.908 80 E CB 0.863 30.531 29.700 -0.054 0.000 1.091 80 E HN 0.347 nan 8.360 nan 0.000 0.425 81 V N 1.542 121.418 119.914 -0.063 0.000 2.546 81 V HA 0.083 4.203 4.120 0.000 0.000 0.284 81 V C 0.490 176.511 176.094 -0.121 0.000 1.050 81 V CA -0.486 61.773 62.300 -0.069 0.000 0.981 81 V CB 1.285 33.074 31.823 -0.057 0.000 0.990 81 V HN 0.652 nan 8.190 nan 0.000 0.474 82 T N 4.625 119.108 114.554 -0.119 0.000 2.916 82 T HA 0.124 4.474 4.350 0.000 0.000 0.303 82 T C 0.879 175.431 174.700 -0.247 0.000 1.025 82 T CA 0.018 62.014 62.100 -0.173 0.000 1.142 82 T CB 0.258 69.065 68.868 -0.102 0.000 0.947 82 T HN 0.820 nan 8.240 nan 0.000 0.544 83 N N 1.330 119.798 118.700 -0.387 0.000 2.672 83 N HA 0.090 4.830 4.740 0.000 0.000 0.229 83 N C -0.120 175.213 175.510 -0.295 0.000 1.043 83 N CA 0.301 53.114 53.050 -0.394 0.000 0.932 83 N CB 0.016 38.212 38.487 -0.485 0.000 1.500 83 N HN 0.469 nan 8.380 nan 0.000 0.445 84 F N 2.967 122.889 119.950 -0.047 0.000 2.494 84 F HA 0.238 4.765 4.527 0.000 0.000 0.351 84 F C 1.026 176.798 175.800 -0.046 0.000 1.205 84 F CA -0.822 57.153 58.000 -0.043 0.000 1.125 84 F CB 0.073 39.056 39.000 -0.029 0.000 1.268 84 F HN -0.159 nan 8.300 nan 0.000 0.593 85 D N 2.243 122.685 120.400 0.071 0.000 2.519 85 D HA 0.051 4.691 4.640 0.000 0.000 0.238 85 D C -0.453 175.859 176.300 0.020 0.000 1.192 85 D CA 0.532 54.538 54.000 0.010 0.000 0.835 85 D CB 0.041 40.805 40.800 -0.060 0.000 0.975 85 D HN 0.584 nan 8.370 nan 0.000 0.490 86 D N -0.910 119.527 120.400 0.062 0.000 2.663 86 D HA 0.150 4.790 4.640 0.000 0.000 0.233 86 D C -0.297 176.027 176.300 0.041 0.000 1.240 86 D CA -0.500 53.522 54.000 0.036 0.000 0.774 86 D CB 0.851 41.660 40.800 0.016 0.000 1.443 86 D HN -0.237 nan 8.370 nan 0.000 0.441 87 N N 1.191 119.906 118.700 0.025 0.000 2.776 87 N HA -0.180 4.560 4.740 0.000 0.000 0.250 87 N C -0.677 174.846 175.510 0.022 0.000 1.112 87 N CA 0.700 53.759 53.050 0.014 0.000 0.733 87 N CB -0.956 37.527 38.487 -0.007 0.000 1.097 87 N HN 0.427 nan 8.380 nan 0.000 0.558 88 L N -0.212 121.035 121.223 0.041 0.000 3.025 88 L HA 0.211 4.551 4.340 0.000 0.000 0.307 88 L C 1.260 178.159 176.870 0.049 0.000 1.303 88 L CA -0.321 54.548 54.840 0.049 0.000 0.817 88 L CB 0.664 42.771 42.059 0.081 0.000 1.227 88 L HN -0.050 nan 8.230 nan 0.000 0.571 89 K N 0.327 120.754 120.400 0.045 0.000 2.228 89 K HA -0.040 4.280 4.320 0.000 0.000 0.202 89 K C 1.940 178.578 176.600 0.064 0.000 1.051 89 K CA 0.759 57.078 56.287 0.054 0.000 0.960 89 K CB 0.062 32.592 32.500 0.050 0.000 0.743 89 K HN 0.424 nan 8.250 nan 0.000 0.458 90 R N 1.104 121.636 120.500 0.052 0.000 2.115 90 R HA -0.050 4.290 4.340 0.000 0.000 0.230 90 R C 1.983 178.315 176.300 0.053 0.000 1.111 90 R CA 1.115 57.248 56.100 0.055 0.000 0.976 90 R CB -1.083 29.241 30.300 0.041 0.000 0.870 90 R HN -0.095 nan 8.270 nan 0.000 0.445 91 V N 1.852 121.790 119.914 0.041 0.000 2.255 91 V HA -0.236 3.884 4.120 0.000 0.000 0.247 91 V C 2.549 178.652 176.094 0.015 0.000 1.051 91 V CA 1.959 64.274 62.300 0.026 0.000 1.018 91 V CB -0.459 31.379 31.823 0.024 0.000 0.641 91 V HN 0.211 nan 8.190 nan 0.000 0.445 92 V N -0.158 119.771 119.914 0.025 0.000 2.515 92 V HA -0.157 3.963 4.120 0.000 0.000 0.250 92 V C 2.522 178.682 176.094 0.110 0.000 1.058 92 V CA 1.870 64.174 62.300 0.007 0.000 1.064 92 V CB -0.952 30.895 31.823 0.039 0.000 0.675 92 V HN 0.397 nan 8.190 nan 0.000 0.461 93 R N 0.967 121.563 120.500 0.159 0.000 2.073 93 R HA 0.014 4.354 4.340 0.000 0.000 0.229 93 R C 1.402 177.817 176.300 0.192 0.000 1.120 93 R CA 1.075 57.315 56.100 0.233 0.000 0.967 93 R CB -0.272 30.117 30.300 0.149 0.000 0.862 93 R HN 0.422 nan 8.270 nan 0.000 0.436 97 D N 1.181 121.749 120.400 0.280 0.000 2.097 97 D HA -0.057 4.583 4.640 0.000 0.000 0.195 97 D C 1.246 177.653 176.300 0.177 0.000 0.989 97 D CA 1.301 55.459 54.000 0.263 0.000 0.827 97 D CB -0.036 40.869 40.800 0.174 0.000 0.966 97 D HN -0.033 nan 8.370 nan 0.000 0.456 101 E N -0.285 120.064 120.200 0.249 0.000 2.482 101 E HA 0.065 4.415 4.350 0.000 0.000 0.196 101 E C 0.677 177.348 176.600 0.119 0.000 1.047 101 E CA 1.345 57.840 56.400 0.158 0.000 0.869 101 E CB -0.058 29.712 29.700 0.116 0.000 0.836 101 E HN 0.178 nan 8.360 nan 0.000 0.520 102 S N 0.656 116.420 115.700 0.107 0.000 2.557 102 S HA 0.118 4.588 4.470 0.000 0.000 0.223 102 S C -0.316 174.337 174.600 0.088 0.000 0.969 102 S CA -0.428 57.814 58.200 0.071 0.000 0.927 102 S CB 0.057 63.273 63.200 0.027 0.000 0.806 102 S HN 0.237 nan 8.310 nan 0.000 0.489 103 K N 1.198 121.696 120.400 0.164 0.000 3.257 103 K HA -0.149 4.171 4.320 0.000 0.000 0.270 103 K C 0.233 176.911 176.600 0.130 0.000 0.984 103 K CA 0.429 56.889 56.287 0.288 0.000 0.739 103 K CB -2.053 30.606 32.500 0.265 0.000 1.351 103 K HN 0.467 nan 8.250 nan 0.000 0.463 104 G N -0.002 108.687 108.800 -0.185 0.000 2.481 104 G HA2 0.581 4.541 3.960 0.000 0.000 0.315 104 G HA3 0.581 4.541 3.960 0.000 0.000 0.315 104 G C 0.474 174.835 174.900 -0.897 0.000 1.231 104 G CA -0.853 43.971 45.100 -0.460 0.000 0.968 104 G HN 0.189 nan 8.290 nan 0.000 0.482 105 I N 0.075 120.171 120.570 -0.790 0.000 2.584 105 I HA 0.276 4.446 4.170 0.000 0.000 0.255 105 I C 1.169 177.141 176.117 -0.242 0.000 1.145 105 I CA 0.898 61.825 61.300 -0.622 0.000 1.462 105 I CB 0.278 38.060 38.000 -0.363 0.000 1.102 105 I HN 0.551 nan 8.210 nan 0.000 0.433 106 G N -0.002 108.661 108.800 -0.229 0.000 2.695 106 G HA2 0.604 4.564 3.960 0.000 0.000 0.290 106 G HA3 0.604 4.564 3.960 0.000 0.000 0.290 106 G C -2.055 172.762 174.900 -0.139 0.000 1.410 106 G CA -0.359 44.693 45.100 -0.080 0.000 0.844 106 G HN 0.006 nan 8.290 nan 0.000 0.478 107 L N 0.289 121.447 121.223 -0.108 0.000 2.643 107 L HA 0.688 5.028 4.340 0.000 0.000 0.256 107 L C -0.386 176.378 176.870 -0.177 0.000 0.931 107 L CA -0.320 54.409 54.840 -0.185 0.000 0.895 107 L CB 2.231 44.158 42.059 -0.221 0.000 1.430 107 L HN 1.037 nan 8.230 nan 0.000 0.419 108 S N 2.149 117.715 115.700 -0.222 0.000 2.568 108 S HA 0.810 5.280 4.470 0.000 0.000 0.293 108 S C 0.853 175.351 174.600 -0.170 0.000 1.089 108 S CA -0.182 57.913 58.200 -0.175 0.000 0.945 108 S CB 1.742 64.846 63.200 -0.161 0.000 1.077 108 S HN 1.119 nan 8.310 nan 0.000 0.485 109 A N 1.589 124.338 122.820 -0.119 0.000 1.927 109 A HA 0.036 4.356 4.320 0.000 0.000 0.220 109 A C -0.620 176.916 177.584 -0.080 0.000 1.185 109 A CA 1.958 53.939 52.037 -0.093 0.000 0.639 109 A CB -2.204 16.758 19.000 -0.064 0.000 0.820 109 A HN 0.722 nan 8.150 nan 0.000 0.451 110 P HA -0.173 nan 4.420 nan 0.000 0.216 110 P C 1.231 178.490 177.300 -0.067 0.000 1.150 110 P CA 1.402 64.471 63.100 -0.051 0.000 0.837 110 P CB -0.149 31.539 31.700 -0.020 0.000 0.786 111 Q N -0.712 119.010 119.800 -0.130 0.000 2.508 111 Q HA -0.054 4.286 4.340 0.000 0.000 0.214 111 Q C 0.773 176.719 176.000 -0.091 0.000 0.979 111 Q CA 0.823 56.544 55.803 -0.137 0.000 0.911 111 Q CB -0.237 28.355 28.738 -0.242 0.000 0.969 111 Q HN 0.241 nan 8.270 nan 0.000 0.504 112 V N -3.207 116.662 119.914 -0.076 0.000 2.909 112 V HA 0.220 4.341 4.120 0.000 0.000 0.362 112 V C 0.055 176.130 176.094 -0.032 0.000 1.356 112 V CA -0.593 61.676 62.300 -0.051 0.000 1.195 112 V CB -0.142 31.648 31.823 -0.054 0.000 1.256 112 V HN 0.393 nan 8.190 nan 0.000 0.567 113 N N 2.012 120.695 118.700 -0.028 0.000 2.708 113 N HA -0.154 4.586 4.740 0.000 0.000 0.255 113 N C -0.684 174.818 175.510 -0.013 0.000 1.046 113 N CA 0.784 53.826 53.050 -0.014 0.000 0.715 113 N CB -0.357 38.128 38.487 -0.004 0.000 0.895 113 N HN 0.642 nan 8.380 nan 0.000 0.545 114 I N 1.009 121.566 120.570 -0.021 0.000 2.560 114 I HA 0.021 4.191 4.170 0.000 0.000 0.283 114 I C 0.583 176.686 176.117 -0.024 0.000 1.115 114 I CA -0.387 60.902 61.300 -0.017 0.000 1.066 114 I CB 1.242 39.230 38.000 -0.021 0.000 1.221 114 I HN 0.039 nan 8.210 nan 0.000 0.450 115 S N 4.789 120.477 115.700 -0.019 0.000 3.870 115 S HA 0.114 4.584 4.470 0.000 0.000 0.198 115 S C 0.098 174.679 174.600 -0.033 0.000 1.336 115 S CA 0.115 58.299 58.200 -0.025 0.000 1.049 115 S CB -0.740 62.448 63.200 -0.020 0.000 1.412 115 S HN 0.438 nan 8.310 nan 0.000 0.448 116 K N 1.331 121.709 120.400 -0.036 0.000 2.316 116 K HA 0.375 4.695 4.320 0.000 0.000 0.251 116 K C -0.381 176.196 176.600 -0.038 0.000 0.934 116 K CA -0.782 55.481 56.287 -0.039 0.000 0.802 116 K CB 0.887 33.366 32.500 -0.034 0.000 1.171 116 K HN 0.136 nan 8.250 nan 0.000 0.426 117 R N 3.784 124.265 120.500 -0.032 0.000 3.247 117 R HA 0.280 4.620 4.340 0.000 0.000 0.212 117 R C -0.444 175.869 176.300 0.022 0.000 1.604 117 R CA 0.187 56.278 56.100 -0.016 0.000 1.279 117 R CB -0.579 29.720 30.300 -0.001 0.000 1.277 117 R HN 0.448 nan 8.270 nan 0.000 0.669 118 I N 2.789 123.360 120.570 0.002 0.000 2.533 118 I HA 0.417 4.587 4.170 0.000 0.000 0.290 118 I C -0.332 175.783 176.117 -0.004 0.000 1.056 118 I CA -0.723 60.586 61.300 0.015 0.000 1.057 118 I CB 2.304 40.295 38.000 -0.015 0.000 1.240 118 I HN 0.207 nan 8.210 nan 0.000 0.423 119 I N 6.507 127.105 120.570 0.046 0.000 2.545 119 I HA 0.585 4.755 4.170 0.000 0.000 0.292 119 I C -0.678 175.481 176.117 0.070 0.000 1.040 119 I CA -0.898 60.438 61.300 0.060 0.000 1.068 119 I CB 2.375 40.438 38.000 0.106 0.000 1.251 119 I HN 0.342 nan 8.210 nan 0.000 0.424 120 V N 3.105 123.009 119.914 -0.017 0.000 3.130 120 V HA 0.882 5.002 4.120 0.000 0.000 0.310 120 V C -1.832 174.365 176.094 0.172 0.000 1.158 120 V CA -0.488 61.739 62.300 -0.122 0.000 1.029 120 V CB 2.081 33.420 31.823 -0.807 0.000 1.057 120 V HN 1.020 nan 8.190 nan 0.000 0.436 121 W N 1.323 122.679 121.300 0.093 0.000 3.173 121 W HA 0.732 5.392 4.660 0.000 0.000 0.313 121 W C -2.345 174.333 176.519 0.265 0.000 1.228 121 W CA -0.671 56.747 57.345 0.122 0.000 1.185 121 W CB 1.029 30.541 29.460 0.087 0.000 1.390 121 W HN 0.817 nan 8.180 nan 0.000 0.568 122 N N 1.256 120.276 118.700 0.533 0.000 2.519 122 N HA 0.454 5.194 4.740 0.000 0.000 0.286 122 N C 0.372 176.195 175.510 0.520 0.000 1.079 122 N CA 0.157 53.482 53.050 0.458 0.000 0.878 122 N CB 2.082 40.803 38.487 0.390 0.000 1.375 122 N HN 0.898 nan 8.380 nan 0.000 0.514 123 A N 3.341 126.495 122.820 0.556 0.000 2.070 123 A HA 0.066 4.386 4.320 0.000 0.000 0.220 123 A C 0.543 178.319 177.584 0.320 0.000 1.159 123 A CA 0.997 53.261 52.037 0.379 0.000 0.656 123 A CB -0.247 18.938 19.000 0.308 0.000 0.800 123 A HN 0.596 nan 8.150 nan 0.000 0.453 124 L N -0.199 121.215 121.223 0.318 0.000 2.457 124 L HA 0.310 4.650 4.340 0.000 0.000 0.252 124 L C 0.116 177.141 176.870 0.260 0.000 1.132 124 L CA -0.663 54.303 54.840 0.210 0.000 0.938 124 L CB 0.663 42.803 42.059 0.136 0.000 1.246 124 L HN 0.478 nan 8.230 nan 0.000 0.476 125 Y N -1.341 119.074 120.300 0.191 0.000 2.458 125 Y HA 0.312 4.863 4.550 0.000 0.000 0.256 125 Y C 1.224 177.240 175.900 0.193 0.000 1.159 125 Y CA -0.483 57.792 58.100 0.292 0.000 1.261 125 Y CB -0.156 38.493 38.460 0.315 0.000 1.119 125 Y HN 0.389 nan 8.280 nan 0.000 0.524 126 E N 1.794 121.768 120.200 -0.378 0.000 2.489 126 E HA 0.047 4.397 4.350 0.000 0.000 0.193 126 E C -0.390 176.138 176.600 -0.120 0.000 1.057 126 E CA 0.288 56.511 56.400 -0.296 0.000 0.866 126 E CB 0.084 29.578 29.700 -0.344 0.000 0.916 126 E HN 0.587 nan 8.360 nan 0.000 0.500 127 K N 0.606 120.968 120.400 -0.062 0.000 2.832 127 K HA 0.355 4.675 4.320 0.000 0.000 0.243 127 K C -1.132 175.460 176.600 -0.013 0.000 1.117 127 K CA -0.589 55.673 56.287 -0.041 0.000 1.068 127 K CB 0.823 33.305 32.500 -0.030 0.000 1.286 127 K HN -0.172 nan 8.250 nan 0.000 0.553 128 R N 1.676 122.131 120.500 -0.073 0.000 2.438 128 R HA 0.360 4.700 4.340 0.000 0.000 0.287 128 R C -0.696 175.554 176.300 -0.083 0.000 1.077 128 R CA -0.458 55.580 56.100 -0.104 0.000 1.034 128 R CB 0.356 30.349 30.300 -0.512 0.000 0.993 128 R HN 0.381 nan 8.270 nan 0.000 0.459 129 K N 1.347 121.732 120.400 -0.025 0.000 2.464 129 K HA 0.154 4.474 4.320 0.000 0.000 0.253 129 K C -1.085 175.483 176.600 -0.054 0.000 0.933 129 K CA -0.931 55.332 56.287 -0.041 0.000 0.801 129 K CB 2.140 34.631 32.500 -0.015 0.000 1.271 129 K HN 0.654 nan 8.250 nan 0.000 0.430 130 E N 1.807 121.961 120.200 -0.076 0.000 2.398 130 E HA 0.083 4.433 4.350 0.000 0.000 0.263 130 E C -0.713 175.838 176.600 -0.082 0.000 1.046 130 E CA -0.327 56.011 56.400 -0.103 0.000 0.908 130 E CB 0.416 30.065 29.700 -0.085 0.000 0.963 130 E HN 0.599 nan 8.360 nan 0.000 0.431 131 E N 0.021 120.157 120.200 -0.107 0.000 3.799 131 E HA -0.367 3.983 4.350 0.000 0.000 0.320 131 E C 0.584 177.148 176.600 -0.060 0.000 0.760 131 E CA 1.147 57.498 56.400 -0.082 0.000 1.153 131 E CB -1.355 28.313 29.700 -0.053 0.000 1.589 131 E HN 0.754 nan 8.360 nan 0.000 0.448 132 N N 0.488 119.162 118.700 -0.044 0.000 2.299 132 N HA -0.014 4.726 4.740 0.000 0.000 0.187 132 N C -0.115 175.406 175.510 0.018 0.000 1.099 132 N CA 0.101 53.157 53.050 0.010 0.000 0.867 132 N CB 0.498 39.010 38.487 0.041 0.000 0.974 132 N HN 0.231 nan 8.380 nan 0.000 0.477 133 E N 0.646 120.808 120.200 -0.063 0.000 2.319 133 E HA 0.267 4.617 4.350 0.000 0.000 0.268 133 E C -0.461 176.067 176.600 -0.121 0.000 1.050 133 E CA -0.382 55.970 56.400 -0.080 0.000 0.878 133 E CB 1.084 30.529 29.700 -0.426 0.000 1.066 133 E HN 0.099 nan 8.360 nan 0.000 0.406 134 R N 2.012 122.404 120.500 -0.180 0.000 2.562 134 R HA 0.567 4.907 4.340 0.000 0.000 0.298 134 R C -0.588 175.485 176.300 -0.379 0.000 0.961 134 R CA -0.678 55.138 56.100 -0.474 0.000 0.881 134 R CB 1.188 30.923 30.300 -0.941 0.000 1.159 134 R HN 0.492 nan 8.270 nan 0.000 0.450 135 I N 2.747 122.962 120.570 -0.592 0.000 2.533 135 I HA 0.421 4.591 4.170 0.000 0.000 0.290 135 I C -1.159 174.480 176.117 -0.796 0.000 1.056 135 I CA -0.696 60.358 61.300 -0.410 0.000 1.057 135 I CB 1.566 39.475 38.000 -0.151 0.000 1.240 135 I HN 0.389 nan 8.210 nan 0.000 0.423 136 F N 6.733 126.570 119.950 -0.188 0.000 2.539 136 F HA 0.526 5.053 4.527 0.000 0.000 0.328 136 F C -0.381 175.447 175.800 0.046 0.000 1.148 136 F CA -0.462 57.438 58.000 -0.165 0.000 0.940 136 F CB 1.393 40.278 39.000 -0.192 0.000 1.194 136 F HN 0.110 nan 8.300 nan 0.000 0.438 137 I N 4.216 124.964 120.570 0.298 0.000 2.359 137 I HA 0.316 4.486 4.170 0.000 0.000 0.294 137 I C -0.379 175.970 176.117 0.387 0.000 0.987 137 I CA -0.518 60.941 61.300 0.265 0.000 1.225 137 I CB 0.957 39.070 38.000 0.188 0.000 1.366 137 I HN 0.538 nan 8.210 nan 0.000 0.466 138 N N 4.080 122.953 118.700 0.287 0.000 2.641 138 N HA -0.134 4.606 4.740 0.000 0.000 0.267 138 N C -2.602 173.179 175.510 0.451 0.000 1.087 138 N CA 0.082 53.322 53.050 0.317 0.000 0.731 138 N CB -1.300 37.354 38.487 0.277 0.000 0.886 138 N HN 0.289 nan 8.380 nan 0.000 0.547 139 P HA 0.498 nan 4.420 nan 0.000 0.278 139 P C -0.301 177.356 177.300 0.595 0.000 1.266 139 P CA -0.316 63.130 63.100 0.576 0.000 0.807 139 P CB 1.319 33.394 31.700 0.625 0.000 1.094 140 S N -0.223 115.753 115.700 0.459 0.000 2.543 140 S HA 0.515 4.985 4.470 0.000 0.000 0.274 140 S C -1.413 173.232 174.600 0.074 0.000 1.149 140 S CA -0.602 57.793 58.200 0.325 0.000 0.866 140 S CB 0.453 63.813 63.200 0.266 0.000 1.111 140 S HN 0.222 nan 8.310 nan 0.000 0.457 141 I N 4.640 125.183 120.570 -0.045 0.000 2.347 141 I HA 0.202 4.372 4.170 0.000 0.000 0.283 141 I C 1.422 177.509 176.117 -0.050 0.000 1.058 141 I CA -0.390 60.828 61.300 -0.137 0.000 1.202 141 I CB 1.368 39.226 38.000 -0.237 0.000 1.386 141 I HN 0.634 nan 8.210 nan 0.000 0.475 142 V N 2.084 121.972 119.914 -0.044 0.000 2.719 142 V HA 0.172 4.292 4.120 0.000 0.000 0.252 142 V C 0.796 176.876 176.094 -0.024 0.000 1.065 142 V CA 1.308 63.598 62.300 -0.017 0.000 1.086 142 V CB -0.200 31.617 31.823 -0.010 0.000 0.700 142 V HN 0.641 nan 8.190 nan 0.000 0.467 143 E N -0.064 120.109 120.200 -0.044 0.000 2.458 143 E HA 0.515 4.865 4.350 0.000 0.000 0.278 143 E C -1.459 175.110 176.600 -0.051 0.000 1.004 143 E CA -0.460 55.919 56.400 -0.035 0.000 0.823 143 E CB 2.317 32.000 29.700 -0.029 0.000 1.396 143 E HN 0.688 nan 8.360 nan 0.000 0.463 144 Q N -0.588 119.190 119.800 -0.036 0.000 2.426 144 Q HA 0.452 4.792 4.340 0.000 0.000 0.278 144 Q C -0.945 175.040 176.000 -0.025 0.000 1.007 144 Q CA -0.707 55.073 55.803 -0.038 0.000 0.850 144 Q CB 1.720 30.437 28.738 -0.035 0.000 1.427 144 Q HN 0.368 nan 8.270 nan 0.000 0.391 145 S N 1.742 117.428 115.700 -0.024 0.000 2.576 145 S HA 0.073 4.543 4.470 0.000 0.000 0.272 145 S C 0.821 175.414 174.600 -0.012 0.000 1.352 145 S CA -0.548 57.642 58.200 -0.016 0.000 1.021 145 S CB 0.366 63.556 63.200 -0.016 0.000 0.887 145 S HN 0.659 nan 8.310 nan 0.000 0.542 146 L N 3.658 124.875 121.223 -0.009 0.000 2.131 146 L HA 0.174 4.515 4.340 0.000 0.000 0.206 146 L C 0.586 177.452 176.870 -0.007 0.000 1.087 146 L CA 0.968 55.804 54.840 -0.007 0.000 0.767 146 L CB -0.852 41.204 42.059 -0.005 0.000 0.917 146 L HN 0.584 nan 8.230 nan 0.000 0.441 147 V N 2.600 122.510 119.914 -0.007 0.000 2.540 147 V HA -0.003 4.117 4.120 0.000 0.000 0.297 147 V C 0.588 176.677 176.094 -0.007 0.000 1.024 147 V CA -0.010 62.286 62.300 -0.007 0.000 1.105 147 V CB 0.048 31.867 31.823 -0.006 0.000 0.938 147 V HN 0.206 nan 8.190 nan 0.000 0.482 148 K N 4.046 124.441 120.400 -0.007 0.000 2.288 148 K HA 0.846 5.166 4.320 0.000 0.000 0.234 148 K C -0.928 175.667 176.600 -0.008 0.000 1.037 148 K CA -1.071 55.212 56.287 -0.007 0.000 0.914 148 K CB 2.096 34.592 32.500 -0.007 0.000 1.197 148 K HN 0.439 nan 8.250 nan 0.000 0.471 149 L N 0.315 121.533 121.223 -0.008 0.000 2.565 149 L HA 0.286 4.626 4.340 0.000 0.000 0.261 149 L C -1.264 175.600 176.870 -0.009 0.000 0.932 149 L CA -0.180 54.654 54.840 -0.009 0.000 0.878 149 L CB 1.947 44.000 42.059 -0.011 0.000 1.333 149 L HN 0.417 nan 8.230 nan 0.000 0.409 150 K N 5.308 125.702 120.400 -0.010 0.000 2.268 150 K HA 0.643 4.963 4.320 0.000 0.000 0.276 150 K C -1.256 175.339 176.600 -0.009 0.000 1.080 150 K CA -0.258 56.023 56.287 -0.010 0.000 0.910 150 K CB 0.569 33.062 32.500 -0.013 0.000 1.163 150 K HN 0.493 nan 8.250 nan 0.000 0.465 151 L N 3.753 124.973 121.223 -0.005 0.000 2.301 151 L HA 0.577 4.917 4.340 0.000 0.000 0.264 151 L C -0.015 176.858 176.870 0.006 0.000 1.016 151 L CA -1.301 53.535 54.840 -0.005 0.000 0.821 151 L CB 1.685 43.735 42.059 -0.014 0.000 1.346 151 L HN 0.392 nan 8.230 nan 0.000 0.429 152 I N 0.791 121.364 120.570 0.005 0.000 2.395 152 I HA 0.280 4.450 4.170 0.000 0.000 0.289 152 I C -0.105 176.029 176.117 0.029 0.000 1.023 152 I CA -0.167 61.145 61.300 0.021 0.000 1.350 152 I CB 1.055 39.063 38.000 0.014 0.000 1.409 152 I HN 0.594 nan 8.210 nan 0.000 0.507 153 E N 3.041 123.294 120.200 0.088 0.000 2.320 153 E HA 0.712 5.062 4.350 0.000 0.000 0.264 153 E C -0.398 176.277 176.600 0.124 0.000 0.923 153 E CA -0.779 55.662 56.400 0.068 0.000 0.796 153 E CB 2.599 32.408 29.700 0.181 0.000 1.262 153 E HN 0.760 nan 8.360 nan 0.000 0.428 154 G N -0.301 108.445 108.800 -0.090 0.000 2.818 154 G HA2 0.609 4.569 3.960 0.000 0.000 0.286 154 G HA3 0.609 4.569 3.960 0.000 0.000 0.286 154 G C -1.534 173.128 174.900 -0.397 0.000 1.364 154 G CA -0.399 44.658 45.100 -0.072 0.000 0.938 154 G HN 0.571 nan 8.290 nan 0.000 0.490 155 C N -0.122 119.053 119.300 -0.207 0.000 3.181 155 C HA 0.437 4.897 4.460 0.000 0.000 0.362 155 C C 0.698 175.716 174.990 0.046 0.000 1.125 155 C CA -0.562 58.358 59.018 -0.164 0.000 1.265 155 C CB 0.809 28.425 27.740 -0.206 0.000 1.632 155 C HN 0.587 nan 8.230 nan 0.000 0.525 156 L N 3.150 124.379 121.223 0.011 0.000 2.291 156 L HA 0.092 4.432 4.340 0.000 0.000 0.214 156 L C 2.430 179.337 176.870 0.061 0.000 1.120 156 L CA 1.627 56.476 54.840 0.016 0.000 0.799 156 L CB -0.806 41.225 42.059 -0.046 0.000 0.925 156 L HN 0.820 nan 8.230 nan 0.000 0.446 157 S N -1.234 114.539 115.700 0.121 0.000 2.555 157 S HA 0.074 4.544 4.470 0.000 0.000 0.230 157 S C 0.010 174.551 174.600 -0.099 0.000 0.978 157 S CA 0.365 58.587 58.200 0.037 0.000 0.934 157 S CB -0.188 63.083 63.200 0.117 0.000 0.766 157 S HN 0.198 nan 8.310 nan 0.000 0.533 158 F N -0.126 119.907 119.950 0.139 0.000 2.745 158 F HA 0.374 4.901 4.527 0.000 0.000 0.343 158 F C 0.775 176.653 175.800 0.130 0.000 1.196 158 F CA -1.102 56.998 58.000 0.166 0.000 1.021 158 F CB 0.878 40.042 39.000 0.273 0.000 1.297 158 F HN -0.086 nan 8.300 nan 0.000 0.486 159 G N 3.449 112.389 108.800 0.232 0.000 3.327 159 G HA2 0.191 4.151 3.960 0.000 0.000 0.218 159 G HA3 0.191 4.151 3.960 0.000 0.000 0.218 159 G C 0.064 175.065 174.900 0.168 0.000 1.261 159 G CA 0.696 45.895 45.100 0.164 0.000 1.438 159 G HN 0.411 nan 8.290 nan 0.000 0.530 160 I N -1.350 119.360 120.570 0.233 0.000 3.067 160 I HA 0.561 4.731 4.170 0.000 0.000 0.312 160 I C -0.236 175.996 176.117 0.193 0.000 1.073 160 I CA -1.115 60.295 61.300 0.184 0.000 1.016 160 I CB 2.559 40.678 38.000 0.198 0.000 1.227 160 I HN 0.254 nan 8.210 nan 0.000 0.456 161 E N 1.743 122.009 120.200 0.109 0.000 2.383 161 E HA 0.822 5.172 4.350 0.000 0.000 0.275 161 E C -1.227 175.386 176.600 0.021 0.000 0.918 161 E CA -0.818 55.651 56.400 0.114 0.000 0.764 161 E CB 2.481 32.226 29.700 0.075 0.000 1.252 161 E HN 0.777 nan 8.360 nan 0.000 0.449 162 G N 1.741 110.561 108.800 0.033 0.000 2.466 162 G HA2 0.245 4.205 3.960 0.000 0.000 0.291 162 G HA3 0.245 4.205 3.960 0.000 0.000 0.291 162 G C -1.584 173.303 174.900 -0.021 0.000 1.460 162 G CA -1.042 44.025 45.100 -0.055 0.000 0.791 162 G HN 0.398 nan 8.290 nan 0.000 0.505 163 K N 0.345 120.717 120.400 -0.045 0.000 2.310 163 K HA 0.514 4.835 4.320 0.000 0.000 0.290 163 K C -0.633 175.949 176.600 -0.031 0.000 1.077 163 K CA -0.255 56.017 56.287 -0.025 0.000 0.922 163 K CB 1.509 33.992 32.500 -0.028 0.000 1.057 163 K HN 0.197 nan 8.250 nan 0.000 0.479 164 V N 3.480 123.397 119.914 0.005 0.000 2.487 164 V HA 0.125 4.245 4.120 0.000 0.000 0.298 164 V C -0.237 175.861 176.094 0.007 0.000 1.028 164 V CA -0.871 61.432 62.300 0.005 0.000 0.860 164 V CB 1.626 33.482 31.823 0.054 0.000 0.991 164 V HN 0.726 nan 8.190 nan 0.000 0.427 165 E N 6.423 126.618 120.200 -0.007 0.000 2.223 165 E HA 0.502 4.852 4.350 0.000 0.000 0.282 165 E C -0.502 176.098 176.600 -0.001 0.000 1.046 165 E CA -0.406 55.990 56.400 -0.006 0.000 0.857 165 E CB 0.653 30.345 29.700 -0.013 0.000 1.055 165 E HN 0.623 nan 8.360 nan 0.000 0.409 166 R N 3.947 124.448 120.500 0.002 0.000 2.799 166 R HA 0.449 4.789 4.340 0.000 0.000 0.270 166 R C -2.691 173.608 176.300 -0.001 0.000 1.010 166 R CA -2.351 53.752 56.100 0.005 0.000 0.916 166 R CB 1.540 31.848 30.300 0.013 0.000 1.228 166 R HN 0.437 nan 8.270 nan 0.000 0.469 167 P HA 0.092 nan 4.420 nan 0.000 0.276 167 P C 0.219 177.512 177.300 -0.012 0.000 1.244 167 P CA -0.304 62.791 63.100 -0.008 0.000 0.801 167 P CB 1.098 32.791 31.700 -0.010 0.000 1.006 168 S N 0.869 116.562 115.700 -0.013 0.000 2.345 168 S HA -0.037 4.433 4.470 0.000 0.000 0.220 168 S C 0.757 175.347 174.600 -0.016 0.000 1.031 168 S CA 1.052 59.244 58.200 -0.013 0.000 0.996 168 S CB -0.469 62.726 63.200 -0.009 0.000 0.882 168 S HN 0.321 nan 8.310 nan 0.000 0.445 169 I N 1.576 122.133 120.570 -0.021 0.000 2.474 169 I HA 0.413 4.583 4.170 0.000 0.000 0.294 169 I C -0.931 175.153 176.117 -0.055 0.000 1.005 169 I CA -0.680 60.601 61.300 -0.031 0.000 1.113 169 I CB 2.170 40.157 38.000 -0.021 0.000 1.289 169 I HN 0.069 nan 8.210 nan 0.000 0.436 170 V N 1.872 121.729 119.914 -0.094 0.000 2.680 170 V HA 0.717 4.837 4.120 0.000 0.000 0.309 170 V C -0.279 175.718 176.094 -0.162 0.000 1.052 170 V CA -0.670 61.543 62.300 -0.145 0.000 0.908 170 V CB 1.577 33.260 31.823 -0.234 0.000 1.001 170 V HN 0.665 nan 8.190 nan 0.000 0.431 171 S N 3.479 119.097 115.700 -0.137 0.000 2.475 171 S HA 0.849 5.319 4.470 0.000 0.000 0.298 171 S C -0.728 173.788 174.600 -0.142 0.000 1.119 171 S CA -0.525 57.609 58.200 -0.110 0.000 1.085 171 S CB 0.681 63.844 63.200 -0.062 0.000 1.028 171 S HN 0.615 nan 8.310 nan 0.000 0.489 172 I N 2.728 123.229 120.570 -0.115 0.000 3.042 172 I HA 0.608 4.778 4.170 0.000 0.000 0.310 172 I C -0.329 175.816 176.117 0.046 0.000 1.117 172 I CA -0.563 60.674 61.300 -0.104 0.000 1.003 172 I CB 2.074 39.910 38.000 -0.273 0.000 1.228 172 I HN 0.766 nan 8.210 nan 0.000 0.443 173 S N 4.080 119.857 115.700 0.128 0.000 2.546 173 S HA 0.868 5.338 4.470 0.000 0.000 0.272 173 S C -1.348 173.397 174.600 0.243 0.000 1.140 173 S CA -0.432 57.819 58.200 0.084 0.000 0.920 173 S CB 1.993 65.196 63.200 0.006 0.000 1.083 173 S HN 0.653 nan 8.310 nan 0.000 0.476 174 Y N -0.022 120.300 120.300 0.036 0.000 2.914 174 Y HA 0.804 5.354 4.550 0.000 0.000 0.327 174 Y C -2.176 173.623 175.900 -0.168 0.000 1.440 174 Y CA -1.647 56.520 58.100 0.111 0.000 1.086 174 Y CB 0.409 39.080 38.460 0.351 0.000 1.544 174 Y HN 0.619 nan 8.280 nan 0.000 0.442 175 Y N 0.934 121.461 120.300 0.380 0.000 2.499 175 Y HA 0.436 4.986 4.550 0.000 0.000 0.347 175 Y C -0.478 175.560 175.900 0.229 0.000 0.987 175 Y CA -0.958 57.266 58.100 0.207 0.000 1.044 175 Y CB 1.665 40.208 38.460 0.138 0.000 1.245 175 Y HN 0.736 nan 8.280 nan 0.000 0.461 176 D N 0.325 120.873 120.400 0.246 0.000 2.478 176 D HA 0.087 4.727 4.640 0.000 0.000 0.274 176 D C 0.915 177.273 176.300 0.096 0.000 1.234 176 D CA -0.402 53.660 54.000 0.102 0.000 1.069 176 D CB 0.626 41.456 40.800 0.049 0.000 1.113 176 D HN 0.476 nan 8.370 nan 0.000 0.571 177 I N -0.663 119.934 120.570 0.045 0.000 2.700 177 I HA -0.170 4.000 4.170 0.000 0.000 0.261 177 I C 0.667 176.794 176.117 0.017 0.000 1.219 177 I CA 1.247 62.568 61.300 0.035 0.000 1.463 177 I CB -0.460 37.558 38.000 0.030 0.000 1.092 177 I HN 0.325 nan 8.210 nan 0.000 0.452 178 N N -0.145 118.553 118.700 -0.004 0.000 2.282 178 N HA 0.283 5.023 4.740 0.000 0.000 0.185 178 N C 0.975 176.330 175.510 -0.257 0.000 1.099 178 N CA 0.639 53.617 53.050 -0.121 0.000 0.878 178 N CB 0.831 39.242 38.487 -0.128 0.000 0.993 178 N HN 0.267 nan 8.380 nan 0.000 0.481 179 G N -0.045 108.695 108.800 -0.100 0.000 2.131 179 G HA2 -0.253 3.707 3.960 0.000 0.000 0.201 179 G HA3 -0.253 3.707 3.960 0.000 0.000 0.201 179 G C -0.846 174.143 174.900 0.149 0.000 1.000 179 G CA -0.500 44.599 45.100 -0.002 0.000 0.680 179 G HN 0.204 nan 8.290 nan 0.000 0.514 180 Y N 0.466 120.948 120.300 0.304 0.000 2.308 180 Y HA 0.550 5.101 4.550 0.000 0.000 0.329 180 Y C 0.972 176.985 175.900 0.188 0.000 1.111 180 Y CA -0.903 57.339 58.100 0.238 0.000 1.179 180 Y CB 0.979 39.527 38.460 0.146 0.000 1.201 180 Y HN 0.157 nan 8.280 nan 0.000 0.483 181 K N 3.147 123.614 120.400 0.111 0.000 2.355 181 K HA 0.150 4.470 4.320 0.000 0.000 0.270 181 K C -0.663 175.779 176.600 -0.264 0.000 1.003 181 K CA -0.028 55.996 56.287 -0.437 0.000 0.957 181 K CB 0.361 32.596 32.500 -0.443 0.000 0.939 181 K HN 0.775 nan 8.250 nan 0.000 0.482 182 H N 1.924 120.591 119.070 -0.672 0.000 2.864 182 H HA 0.465 5.021 4.556 0.000 0.000 0.354 182 H C -1.230 173.778 175.328 -0.534 0.000 1.208 182 H CA -1.067 54.597 56.048 -0.639 0.000 1.191 182 H CB 1.598 30.756 29.762 -1.005 0.000 1.889 182 H HN 0.188 nan 8.280 nan 0.000 0.574 183 L N 2.014 123.124 121.223 -0.189 0.000 2.482 183 L HA 0.331 4.671 4.340 0.000 0.000 0.269 183 L C -0.650 176.240 176.870 0.033 0.000 0.967 183 L CA -0.228 54.564 54.840 -0.079 0.000 0.851 183 L CB 1.477 43.484 42.059 -0.087 0.000 1.242 183 L HN 0.556 nan 8.230 nan 0.000 0.404 184 K N 3.396 123.868 120.400 0.120 0.000 2.508 184 K HA 0.679 4.999 4.320 0.000 0.000 0.260 184 K C -1.402 175.234 176.600 0.060 0.000 0.949 184 K CA -0.699 55.677 56.287 0.149 0.000 0.834 184 K CB 2.125 34.819 32.500 0.324 0.000 1.365 184 K HN 0.380 nan 8.250 nan 0.000 0.437 185 I N 5.079 125.672 120.570 0.039 0.000 2.312 185 I HA 0.262 4.432 4.170 0.000 0.000 0.290 185 I C -0.465 175.658 176.117 0.012 0.000 1.008 185 I CA -0.525 60.775 61.300 -0.001 0.000 1.226 185 I CB 0.928 38.931 38.000 0.005 0.000 1.371 185 I HN 0.515 nan 8.210 nan 0.000 0.468 186 L N 7.965 129.169 121.223 -0.033 0.000 2.282 186 L HA 0.455 4.795 4.340 0.000 0.000 0.288 186 L C 0.203 177.090 176.870 0.028 0.000 1.033 186 L CA -0.630 54.223 54.840 0.021 0.000 0.807 186 L CB 1.147 43.189 42.059 -0.028 0.000 1.209 186 L HN 0.528 nan 8.230 nan 0.000 0.423 187 K N 3.086 123.541 120.400 0.091 0.000 2.471 187 K HA 0.818 5.139 4.320 0.000 0.000 0.252 187 K C -0.080 176.577 176.600 0.096 0.000 0.938 187 K CA 0.027 56.354 56.287 0.067 0.000 0.796 187 K CB 2.503 35.031 32.500 0.046 0.000 1.161 187 K HN 0.714 nan 8.250 nan 0.000 0.425 188 G N 3.127 111.950 108.800 0.039 0.000 2.715 188 G HA2 -0.262 3.698 3.960 0.000 0.000 0.221 188 G HA3 -0.262 3.698 3.960 0.000 0.000 0.221 188 G C 0.394 175.259 174.900 -0.059 0.000 1.204 188 G CA -0.098 45.005 45.100 0.004 0.000 1.063 188 G HN 0.630 nan 8.290 nan 0.000 0.586 189 I N 1.208 121.692 120.570 -0.142 0.000 2.761 189 I HA 0.064 4.234 4.170 0.000 0.000 0.261 189 I C 2.346 178.247 176.117 -0.359 0.000 1.198 189 I CA 1.169 62.319 61.300 -0.251 0.000 1.482 189 I CB -0.155 37.677 38.000 -0.281 0.000 1.100 189 I HN 0.544 nan 8.210 nan 0.000 0.445 190 H N -0.711 118.316 119.070 -0.073 0.000 2.395 190 H HA -0.070 4.486 4.556 0.000 0.000 0.299 190 H C 2.506 177.723 175.328 -0.184 0.000 1.070 190 H CA 1.502 57.506 56.048 -0.074 0.000 1.356 190 H CB -0.208 29.735 29.762 0.301 0.000 1.401 190 H HN 0.352 nan 8.280 nan 0.000 0.524 191 S N 0.548 116.259 115.700 0.019 0.000 2.406 191 S HA -0.105 4.365 4.470 0.000 0.000 0.228 191 S C 2.248 176.817 174.600 -0.052 0.000 1.020 191 S CA 0.598 58.785 58.200 -0.022 0.000 0.965 191 S CB 0.229 63.418 63.200 -0.019 0.000 0.798 191 S HN 0.091 nan 8.310 nan 0.000 0.488 192 R N 1.399 121.830 120.500 -0.115 0.000 2.055 192 R HA 0.252 4.592 4.340 0.000 0.000 0.228 192 R C 2.120 178.312 176.300 -0.179 0.000 1.143 192 R CA 1.842 57.871 56.100 -0.119 0.000 0.945 192 R CB -1.294 28.927 30.300 -0.132 0.000 0.841 192 R HN 0.569 nan 8.270 nan 0.000 0.429 193 I N 0.085 120.425 120.570 -0.384 0.000 2.286 193 I HA -0.249 3.921 4.170 0.000 0.000 0.248 193 I C 2.049 177.901 176.117 -0.443 0.000 1.115 193 I CA 1.173 62.156 61.300 -0.529 0.000 1.392 193 I CB -0.344 37.084 38.000 -0.954 0.000 1.065 193 I HN 0.112 nan 8.210 nan 0.000 0.418 194 F N 1.727 121.297 119.950 -0.633 0.000 2.043 194 F HA -0.328 4.199 4.527 0.000 0.000 0.297 194 F C 2.619 178.369 175.800 -0.083 0.000 1.121 194 F CA 1.943 59.755 58.000 -0.314 0.000 1.199 194 F CB -0.391 38.462 39.000 -0.245 0.000 0.968 194 F HN 0.025 nan 8.300 nan 0.000 0.478 195 Q N -1.373 118.503 119.800 0.126 0.000 2.226 195 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 195 Q C 1.980 178.008 176.000 0.047 0.000 0.975 195 Q CA 1.607 57.478 55.803 0.112 0.000 0.866 195 Q CB -0.410 28.401 28.738 0.122 0.000 0.915 195 Q HN 0.673 nan 8.270 nan 0.000 0.440 196 H N 0.888 119.908 119.070 -0.083 0.000 2.299 196 H HA -0.074 4.482 4.556 0.000 0.000 0.302 196 H C 1.686 176.999 175.328 -0.024 0.000 1.078 196 H CA 1.534 57.528 56.048 -0.089 0.000 1.323 196 H CB 0.401 30.074 29.762 -0.149 0.000 1.381 196 H HN 0.103 nan 8.280 nan 0.000 0.498 197 E N -0.216 120.056 120.200 0.121 0.000 2.347 197 E HA -0.139 4.211 4.350 0.000 0.000 0.196 197 E C 1.807 178.408 176.600 0.001 0.000 1.008 197 E CA 0.413 56.886 56.400 0.121 0.000 0.852 197 E CB -0.249 29.476 29.700 0.042 0.000 0.783 197 E HN 0.549 nan 8.360 nan 0.000 0.505 198 F N 2.119 121.885 119.950 -0.305 0.000 2.335 198 F HA -0.049 4.478 4.527 0.000 0.000 0.296 198 F C 1.468 177.179 175.800 -0.149 0.000 1.091 198 F CA 0.809 58.622 58.000 -0.312 0.000 1.399 198 F CB 0.334 39.044 39.000 -0.483 0.000 1.067 198 F HN -0.187 nan 8.300 nan 0.000 0.520 199 D N -0.435 119.941 120.400 -0.041 0.000 2.149 199 D HA -0.199 4.441 4.640 0.000 0.000 0.198 199 D C 2.163 178.327 176.300 -0.228 0.000 0.990 199 D CA 1.336 55.242 54.000 -0.158 0.000 0.839 199 D CB -0.557 40.126 40.800 -0.196 0.000 0.948 199 D HN 0.413 nan 8.370 nan 0.000 0.460 200 H N 0.160 119.118 119.070 -0.186 0.000 2.387 200 H HA -0.050 4.506 4.556 0.000 0.000 0.299 200 H C 2.131 177.362 175.328 -0.162 0.000 1.099 200 H CA 0.741 56.702 56.048 -0.145 0.000 1.315 200 H CB -0.124 29.570 29.762 -0.114 0.000 1.380 200 H HN 0.220 nan 8.280 nan 0.000 0.513 201 L N 0.054 121.206 121.223 -0.119 0.000 2.456 201 L HA -0.107 4.233 4.340 0.000 0.000 0.224 201 L C 0.799 177.537 176.870 -0.220 0.000 1.148 201 L CA 0.925 55.651 54.840 -0.189 0.000 0.825 201 L CB -0.261 41.616 42.059 -0.303 0.000 0.937 201 L HN 0.227 nan 8.230 nan 0.000 0.450 202 N N -0.708 117.851 118.700 -0.235 0.000 2.177 202 N HA 0.166 4.906 4.740 0.000 0.000 0.218 202 N C 0.780 176.221 175.510 -0.115 0.000 1.182 202 N CA 0.389 53.325 53.050 -0.190 0.000 0.882 202 N CB 1.066 39.414 38.487 -0.232 0.000 1.052 202 N HN 0.230 nan 8.380 nan 0.000 0.519 203 G N 1.086 109.829 108.800 -0.095 0.000 2.272 203 G HA2 -0.238 3.722 3.960 0.000 0.000 0.280 203 G HA3 -0.238 3.722 3.960 0.000 0.000 0.280 203 G C -0.271 174.585 174.900 -0.073 0.000 1.067 203 G CA 0.304 45.368 45.100 -0.060 0.000 0.902 203 G HN 0.230 nan 8.290 nan 0.000 0.500 204 T N 1.096 115.575 114.554 -0.126 0.000 2.815 204 T HA 0.592 4.942 4.350 0.000 0.000 0.289 204 T C -0.064 174.501 174.700 -0.225 0.000 1.000 204 T CA -0.660 61.360 62.100 -0.132 0.000 0.958 204 T CB 1.536 70.334 68.868 -0.118 0.000 0.944 204 T HN 0.184 nan 8.240 nan 0.000 0.442 205 L N 3.744 124.879 121.223 -0.146 0.000 2.344 205 L HA 0.513 4.853 4.340 0.000 0.000 0.272 205 L C 1.406 178.211 176.870 -0.108 0.000 1.035 205 L CA -1.006 53.746 54.840 -0.146 0.000 0.807 205 L CB 0.404 42.526 42.059 0.104 0.000 1.237 205 L HN 0.795 nan 8.230 nan 0.000 0.442 206 F N 1.198 120.877 119.950 -0.452 0.000 2.333 206 F HA -0.097 4.430 4.527 0.000 0.000 0.300 206 F C 1.809 177.414 175.800 -0.324 0.000 1.083 206 F CA 0.683 58.465 58.000 -0.363 0.000 1.395 206 F CB -0.341 38.485 39.000 -0.290 0.000 1.056 206 F HN 0.481 nan 8.300 nan 0.000 0.529 207 I N -0.677 119.494 120.570 -0.663 0.000 2.916 207 I HA -0.155 4.015 4.170 0.000 0.000 0.267 207 I C 0.966 176.881 176.117 -0.337 0.000 1.263 207 I CA 1.141 62.052 61.300 -0.648 0.000 1.471 207 I CB -0.614 36.986 38.000 -0.666 0.000 1.089 207 I HN 0.001 nan 8.210 nan 0.000 0.468 208 D N 1.792 122.058 120.400 -0.223 0.000 2.162 208 D HA 0.010 4.650 4.640 0.000 0.000 0.203 208 D C 1.012 177.237 176.300 -0.124 0.000 0.967 208 D CA 0.971 54.889 54.000 -0.137 0.000 0.840 208 D CB 0.003 40.748 40.800 -0.092 0.000 0.972 208 D HN 0.495 nan 8.370 nan 0.000 0.482 212 Q N 0.083 119.845 119.800 -0.064 0.000 2.181 212 Q HA -0.092 4.248 4.340 0.000 0.000 0.205 212 Q C 2.156 178.122 176.000 -0.057 0.000 0.980 212 Q CA 1.665 57.434 55.803 -0.058 0.000 0.862 212 Q CB -0.273 28.439 28.738 -0.043 0.000 0.905 212 Q HN 0.590 nan 8.270 nan 0.000 0.429 213 V N 0.889 120.771 119.914 -0.053 0.000 2.244 213 V HA -0.238 3.882 4.120 0.000 0.000 0.244 213 V C 1.353 177.410 176.094 -0.062 0.000 1.042 213 V CA 2.033 64.304 62.300 -0.049 0.000 1.006 213 V CB -0.304 31.495 31.823 -0.040 0.000 0.641 213 V HN 0.334 nan 8.190 nan 0.000 0.446 214 D N -0.757 119.597 120.400 -0.077 0.000 2.312 214 D HA -0.077 4.563 4.640 0.000 0.000 0.211 214 D C 2.163 178.386 176.300 -0.128 0.000 0.964 214 D CA 0.578 54.520 54.000 -0.097 0.000 0.877 214 D CB -0.108 40.628 40.800 -0.107 0.000 0.924 214 D HN 0.175 nan 8.370 nan 0.000 0.515 215 K N 0.713 121.036 120.400 -0.128 0.000 2.167 215 K HA -0.031 4.289 4.320 0.000 0.000 0.203 215 K C 1.859 178.402 176.600 -0.096 0.000 1.052 215 K CA 0.447 56.650 56.287 -0.139 0.000 0.956 215 K CB 0.081 32.498 32.500 -0.138 0.000 0.735 215 K HN 0.115 nan 8.250 nan 0.000 0.451 216 K N 1.123 121.481 120.400 -0.070 0.000 1.984 216 K HA -0.103 4.217 4.320 0.000 0.000 0.209 216 K C 1.946 178.521 176.600 -0.041 0.000 1.046 216 K CA 1.216 57.475 56.287 -0.047 0.000 0.934 216 K CB -0.089 32.389 32.500 -0.037 0.000 0.717 216 K HN -0.192 nan 8.250 nan 0.000 0.438 217 K N 0.767 121.141 120.400 -0.044 0.000 2.366 217 K HA -0.139 4.181 4.320 0.000 0.000 0.202 217 K C 1.295 177.873 176.600 -0.036 0.000 1.045 217 K CA 1.084 57.350 56.287 -0.035 0.000 0.934 217 K CB 0.033 32.510 32.500 -0.039 0.000 0.746 217 K HN 0.165 nan 8.250 nan 0.000 0.470 218 V N -0.135 119.748 119.914 -0.053 0.000 3.477 218 V HA 0.047 4.167 4.120 0.000 0.000 0.297 218 V C 1.959 178.035 176.094 -0.030 0.000 1.433 218 V CA 0.097 62.368 62.300 -0.049 0.000 1.052 218 V CB -0.107 31.656 31.823 -0.100 0.000 0.895 218 V HN 0.240 nan 8.190 nan 0.000 0.438 219 R N 1.948 122.432 120.500 -0.026 0.000 2.112 219 R HA -0.154 4.186 4.340 0.000 0.000 0.242 219 R C -0.625 175.689 176.300 0.022 0.000 1.137 219 R CA 2.754 58.851 56.100 -0.005 0.000 0.944 219 R CB -1.035 29.262 30.300 -0.005 0.000 0.857 219 R HN 0.463 nan 8.270 nan 0.000 0.435 220 P HA -0.098 nan 4.420 nan 0.000 0.230 220 P C -0.076 177.256 177.300 0.052 0.000 1.158 220 P CA 1.205 64.326 63.100 0.035 0.000 0.769 220 P CB 0.106 31.822 31.700 0.026 0.000 0.807 221 K N -1.217 119.219 120.400 0.059 0.000 2.284 221 K HA 0.131 4.451 4.320 0.000 0.000 0.198 221 K C 1.586 178.263 176.600 0.129 0.000 1.048 221 K CA 0.539 56.876 56.287 0.084 0.000 0.987 221 K CB -0.778 31.771 32.500 0.082 0.000 0.800 221 K HN 0.122 nan 8.250 nan 0.000 0.486 222 L N 2.608 123.912 121.223 0.134 0.000 2.056 222 L HA -0.078 4.262 4.340 0.000 0.000 0.207 222 L C 1.838 178.857 176.870 0.248 0.000 1.078 222 L CA 1.506 56.486 54.840 0.232 0.000 0.749 222 L CB -1.245 40.895 42.059 0.135 0.000 0.901 222 L HN 0.184 nan 8.230 nan 0.000 0.433 223 N N -0.038 118.751 118.700 0.148 0.000 2.223 223 N HA -0.180 4.560 4.740 0.000 0.000 0.185 223 N C 1.727 177.293 175.510 0.093 0.000 1.016 223 N CA 1.040 54.157 53.050 0.111 0.000 0.863 223 N CB -0.070 38.461 38.487 0.073 0.000 0.983 223 N HN 0.504 nan 8.380 nan 0.000 0.429 224 E N 0.139 120.393 120.200 0.090 0.000 2.106 224 E HA -0.082 4.268 4.350 0.000 0.000 0.192 224 E C 1.585 178.235 176.600 0.082 0.000 0.984 224 E CA 0.539 56.983 56.400 0.073 0.000 0.806 224 E CB 0.015 29.757 29.700 0.070 0.000 0.750 224 E HN 0.095 nan 8.360 nan 0.000 0.458 225 L N 0.485 121.781 121.223 0.121 0.000 2.109 225 L HA -0.110 4.230 4.340 0.000 0.000 0.207 225 L C 2.085 178.992 176.870 0.062 0.000 1.086 225 L CA 1.356 56.266 54.840 0.116 0.000 0.760 225 L CB -0.361 41.824 42.059 0.210 0.000 0.910 225 L HN 0.152 nan 8.230 nan 0.000 0.437 226 I N -0.368 120.238 120.570 0.060 0.000 2.226 226 I HA -0.312 3.858 4.170 0.000 0.000 0.245 226 I C 2.585 178.734 176.117 0.052 0.000 1.100 226 I CA 1.379 62.675 61.300 -0.006 0.000 1.374 226 I CB -0.321 37.686 38.000 0.012 0.000 1.057 226 I HN 0.310 nan 8.210 nan 0.000 0.413 227 R N 0.342 120.873 120.500 0.051 0.000 2.148 227 R HA -0.075 4.265 4.340 0.000 0.000 0.223 227 R C 1.411 177.726 176.300 0.025 0.000 1.088 227 R CA 1.403 57.525 56.100 0.038 0.000 0.985 227 R CB -0.631 29.687 30.300 0.030 0.000 0.880 227 R HN 0.198 nan 8.270 nan 0.000 0.451 228 D N 0.457 120.878 120.400 0.036 0.000 2.144 228 D HA -0.165 4.475 4.640 0.000 0.000 0.200 228 D C 1.492 177.794 176.300 0.003 0.000 0.978 228 D CA 1.031 55.042 54.000 0.018 0.000 0.833 228 D CB -0.176 40.644 40.800 0.033 0.000 0.961 228 D HN 0.305 nan 8.370 nan 0.000 0.470 229 Y N 1.132 121.377 120.300 -0.091 0.000 2.293 229 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 229 Y C 1.661 177.486 175.900 -0.125 0.000 1.137 229 Y CA 1.063 59.088 58.100 -0.126 0.000 1.202 229 Y CB 0.296 38.657 38.460 -0.164 0.000 0.990 229 Y HN -0.220 nan 8.280 nan 0.000 0.537 230 K N 0.222 120.574 120.400 -0.080 0.000 2.504 230 K HA 0.058 4.378 4.320 0.000 0.000 0.195 230 K C 1.202 177.709 176.600 -0.155 0.000 1.036 230 K CA 0.754 56.974 56.287 -0.113 0.000 0.984 230 K CB -0.093 32.406 32.500 -0.003 0.000 0.788 230 K HN 0.327 nan 8.250 nan 0.000 0.488 231 A N 0.863 123.579 122.820 -0.174 0.000 2.476 231 A HA 0.076 4.396 4.320 0.000 0.000 0.263 231 A C 1.478 178.909 177.584 -0.255 0.000 1.342 231 A CA 0.153 52.095 52.037 -0.158 0.000 0.926 231 A CB -0.195 18.749 19.000 -0.093 0.000 1.019 231 A HN 0.043 nan 8.150 nan 0.000 0.515 232 T N -0.366 113.904 114.554 -0.472 0.000 2.939 232 T HA 0.028 4.378 4.350 0.000 0.000 0.254 232 T C 0.771 175.128 174.700 -0.571 0.000 1.041 232 T CA 0.927 62.643 62.100 -0.641 0.000 1.142 232 T CB -0.184 68.007 68.868 -1.128 0.000 0.874 232 T HN 0.636 nan 8.240 nan 0.000 0.452 233 H N 1.351 120.307 119.070 -0.189 0.000 2.505 233 H HA 0.340 4.896 4.556 0.000 0.000 0.260 233 H C 0.481 175.756 175.328 -0.087 0.000 1.232 233 H CA -0.457 55.520 56.048 -0.118 0.000 0.991 233 H CB -0.439 29.260 29.762 -0.106 0.000 1.729 233 H HN 0.235 nan 8.280 nan 0.000 0.561 234 S N 0.182 115.866 115.700 -0.027 0.000 4.085 234 S HA 0.031 4.501 4.470 0.000 0.000 0.189 234 S C 0.786 175.383 174.600 -0.005 0.000 1.392 234 S CA -0.445 57.741 58.200 -0.023 0.000 0.972 234 S CB -0.279 62.894 63.200 -0.045 0.000 1.482 234 S HN 0.396 nan 8.310 nan 0.000 0.446 235 E N 1.445 121.651 120.200 0.010 0.000 2.511 235 E HA 0.022 4.372 4.350 0.000 0.000 0.196 235 E C 0.420 177.020 176.600 0.000 0.000 1.066 235 E CA 0.424 56.827 56.400 0.005 0.000 0.871 235 E CB 0.119 29.823 29.700 0.007 0.000 0.863 235 E HN 0.812 nan 8.360 nan 0.000 0.520 236 E N 0.144 120.343 120.200 -0.001 0.000 2.445 236 E HA 0.198 4.548 4.350 0.000 0.000 0.273 236 E C -2.272 174.326 176.600 -0.003 0.000 0.961 236 E CA -1.949 54.450 56.400 -0.001 0.000 0.807 236 E CB 0.864 30.565 29.700 0.000 0.000 1.362 236 E HN -0.171 nan 8.360 nan 0.000 0.453 237 P HA 0.085 nan 4.420 nan 0.000 0.245 237 P C -0.005 177.295 177.300 -0.001 0.000 1.212 237 P CA 0.144 63.242 63.100 -0.002 0.000 0.774 237 P CB 0.159 31.859 31.700 -0.001 0.000 0.999 238 L N 0.000 121.223 121.223 -0.000 0.000 2.949 238 L HA 0.000 4.340 4.340 0.000 0.000 0.249 238 L CA 0.000 54.841 54.840 0.002 0.000 0.813 238 L CB 0.000 42.060 42.059 0.002 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502