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_A 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 HSEEPLEHH 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 0.000 176.302 176.300 0.003 0.000 2.045 63 D CA 0.000 54.002 54.000 0.004 0.000 0.868 63 D CB 0.000 40.806 40.800 0.010 0.000 0.688 64 E N 0.788 120.985 120.200 -0.004 0.000 2.331 64 E HA 0.372 4.722 4.350 0.000 0.000 0.272 64 E C 0.824 177.422 176.600 -0.003 0.000 1.036 64 E CA -0.475 55.923 56.400 -0.004 0.000 0.864 64 E CB 1.153 30.847 29.700 -0.009 0.000 1.035 64 E HN 0.441 nan 8.360 nan 0.000 0.408 65 I N -0.523 120.048 120.570 0.003 0.000 3.806 65 I HA 0.240 4.410 4.170 0.000 0.000 0.321 65 I C -0.089 176.029 176.117 0.002 0.000 1.315 65 I CA -0.098 61.206 61.300 0.007 0.000 1.148 65 I CB 0.171 38.180 38.000 0.014 0.000 1.028 65 I HN -0.056 nan 8.210 nan 0.000 0.415 66 K N 2.001 122.398 120.400 -0.006 0.000 2.263 66 K HA 0.451 4.771 4.320 0.000 0.000 0.272 66 K C -0.544 176.044 176.600 -0.019 0.000 1.033 66 K CA -0.830 55.451 56.287 -0.009 0.000 0.884 66 K CB 1.938 34.433 32.500 -0.008 0.000 1.107 66 K HN 0.228 nan 8.250 nan 0.000 0.460 67 I N 2.941 123.499 120.570 -0.019 0.000 2.938 67 I HA -0.004 4.166 4.170 0.000 0.000 0.285 67 I C 0.162 176.260 176.117 -0.033 0.000 1.182 67 I CA 0.056 61.336 61.300 -0.033 0.000 1.388 67 I CB 0.809 38.794 38.000 -0.025 0.000 1.390 67 I HN 0.377 nan 8.210 nan 0.000 0.600 68 V N 2.615 122.498 119.914 -0.051 0.000 3.166 68 V HA 0.748 4.868 4.120 0.000 0.000 0.317 68 V C -0.628 175.424 176.094 -0.071 0.000 1.136 68 V CA -0.824 61.448 62.300 -0.046 0.000 1.035 68 V CB 1.843 33.634 31.823 -0.054 0.000 1.110 68 V HN 0.684 nan 8.190 nan 0.000 0.450 69 K N -0.762 119.593 120.400 -0.075 0.000 2.444 69 K HA 0.457 4.777 4.320 0.000 0.000 0.252 69 K C 0.247 176.715 176.600 -0.219 0.000 0.993 69 K CA -0.382 55.826 56.287 -0.132 0.000 0.847 69 K CB 1.563 34.044 32.500 -0.031 0.000 1.340 69 K HN 0.764 nan 8.250 nan 0.000 0.446 70 Y N 2.366 122.353 120.300 -0.521 0.000 2.024 70 Y HA -0.274 4.276 4.550 0.000 0.000 0.257 70 Y C -1.021 174.681 175.900 -0.330 0.000 1.233 70 Y CA 2.096 59.869 58.100 -0.545 0.000 1.087 70 Y CB -0.369 37.837 38.460 -0.423 0.000 0.905 70 Y HN 0.526 nan 8.280 nan 0.000 0.503 71 P HA -0.009 nan 4.420 nan 0.000 0.245 71 P C -0.563 176.080 177.300 -1.094 0.000 1.212 71 P CA 0.687 63.118 63.100 -1.114 0.000 0.774 71 P CB -0.068 30.992 31.700 -1.067 0.000 0.999 72 D N 0.947 120.902 120.400 -0.742 0.000 2.458 72 D HA -0.004 4.636 4.640 0.000 0.000 0.243 72 D C -1.436 174.704 176.300 -0.267 0.000 1.146 72 D CA -1.101 52.666 54.000 -0.389 0.000 0.877 72 D CB 1.212 41.934 40.800 -0.131 0.000 1.176 72 D HN 0.062 nan 8.370 nan 0.000 0.461 73 P HA 0.015 nan 4.420 nan 0.000 0.231 73 P C 1.466 178.730 177.300 -0.060 0.000 1.168 73 P CA 0.074 63.110 63.100 -0.108 0.000 0.779 73 P CB 0.347 32.016 31.700 -0.052 0.000 0.844 74 I N -0.930 119.613 120.570 -0.044 0.000 2.493 74 I HA -0.162 4.008 4.170 0.000 0.000 0.254 74 I C 1.478 177.581 176.117 -0.024 0.000 1.160 74 I CA 1.151 62.435 61.300 -0.026 0.000 1.445 74 I CB -0.446 37.544 38.000 -0.018 0.000 1.086 74 I HN -0.191 nan 8.210 nan 0.000 0.433 75 L N 0.467 121.674 121.223 -0.027 0.000 2.633 75 L HA -0.006 4.334 4.340 0.000 0.000 0.235 75 L C 1.681 178.562 176.870 0.020 0.000 1.163 75 L CA 1.174 56.024 54.840 0.016 0.000 0.859 75 L CB -0.810 41.267 42.059 0.031 0.000 0.973 75 L HN 0.167 nan 8.230 nan 0.000 0.451 76 R N -0.916 119.578 120.500 -0.010 0.000 2.565 76 R HA 0.274 4.614 4.340 0.000 0.000 0.347 76 R C 0.012 176.299 176.300 -0.022 0.000 1.010 76 R CA -0.073 56.019 56.100 -0.013 0.000 1.126 76 R CB 0.589 30.880 30.300 -0.016 0.000 1.331 76 R HN 0.229 nan 8.270 nan 0.000 0.552 77 R N 1.107 121.593 120.500 -0.023 0.000 2.407 77 R HA 0.306 4.646 4.340 0.000 0.000 0.303 77 R C 0.177 176.456 176.300 -0.035 0.000 0.981 77 R CA -0.810 55.275 56.100 -0.026 0.000 0.905 77 R CB 1.723 32.010 30.300 -0.022 0.000 1.099 77 R HN -0.238 nan 8.270 nan 0.000 0.459 78 R N 1.675 122.153 120.500 -0.037 0.000 2.399 78 R HA 0.023 4.363 4.340 0.000 0.000 0.324 78 R C -0.377 175.896 176.300 -0.045 0.000 1.030 78 R CA 0.315 56.386 56.100 -0.048 0.000 0.984 78 R CB 0.540 30.816 30.300 -0.039 0.000 0.961 78 R HN 0.517 nan 8.270 nan 0.000 0.433 79 S N 2.945 118.611 115.700 -0.057 0.000 2.549 79 S HA 0.005 4.475 4.470 0.000 0.000 0.286 79 S C 0.144 174.719 174.600 -0.041 0.000 1.314 79 S CA -0.044 58.127 58.200 -0.049 0.000 1.062 79 S CB 0.538 63.703 63.200 -0.059 0.000 0.865 79 S HN 0.398 nan 8.310 nan 0.000 0.498 80 E N 1.667 121.846 120.200 -0.035 0.000 2.318 80 E HA 0.230 4.580 4.350 0.000 0.000 0.265 80 E C -0.452 176.123 176.600 -0.041 0.000 1.069 80 E CA -0.511 55.867 56.400 -0.037 0.000 0.893 80 E CB 1.114 30.791 29.700 -0.039 0.000 1.076 80 E HN 0.375 nan 8.360 nan 0.000 0.414 81 V N 2.210 122.094 119.914 -0.050 0.000 2.572 81 V HA 0.026 4.146 4.120 0.000 0.000 0.291 81 V C 0.722 176.749 176.094 -0.111 0.000 1.039 81 V CA -0.062 62.199 62.300 -0.064 0.000 1.055 81 V CB 0.932 32.712 31.823 -0.071 0.000 0.969 81 V HN 0.624 nan 8.190 nan 0.000 0.482 82 T N 4.982 119.468 114.554 -0.113 0.000 2.918 82 T HA 0.180 4.530 4.350 0.000 0.000 0.302 82 T C 0.702 175.255 174.700 -0.245 0.000 1.045 82 T CA -0.135 61.876 62.100 -0.148 0.000 1.114 82 T CB 0.619 69.435 68.868 -0.087 0.000 0.965 82 T HN 0.818 nan 8.240 nan 0.000 0.540 83 N N 0.925 119.408 118.700 -0.361 0.000 3.039 83 N HA 0.170 4.910 4.740 0.000 0.000 0.231 83 N C -0.210 175.063 175.510 -0.394 0.000 1.053 83 N CA 0.165 52.905 53.050 -0.516 0.000 1.191 83 N CB -0.347 37.566 38.487 -0.955 0.000 1.597 83 N HN 0.454 nan 8.380 nan 0.000 0.585 84 F N 2.543 122.465 119.950 -0.046 0.000 2.506 84 F HA 0.116 4.643 4.527 0.000 0.000 0.369 84 F C 0.893 176.667 175.800 -0.043 0.000 1.114 84 F CA -0.451 57.525 58.000 -0.040 0.000 1.121 84 F CB -0.283 38.700 39.000 -0.028 0.000 1.104 84 F HN 0.066 nan 8.300 nan 0.000 0.564 85 D N 1.301 121.748 120.400 0.078 0.000 2.319 85 D HA 0.059 4.699 4.640 0.000 0.000 0.230 85 D C -0.278 176.034 176.300 0.020 0.000 1.094 85 D CA 0.541 54.547 54.000 0.011 0.000 0.856 85 D CB 0.125 40.894 40.800 -0.052 0.000 0.915 85 D HN 0.520 nan 8.370 nan 0.000 0.517 86 D N -1.229 119.203 120.400 0.053 0.000 2.592 86 D HA 0.273 4.913 4.640 0.000 0.000 0.263 86 D C -0.333 175.989 176.300 0.035 0.000 1.132 86 D CA -0.681 53.338 54.000 0.032 0.000 0.996 86 D CB 0.917 41.729 40.800 0.019 0.000 1.442 86 D HN -0.203 nan 8.370 nan 0.000 0.486 87 N N 0.199 118.912 118.700 0.022 0.000 2.714 87 N HA -0.198 4.543 4.740 0.000 0.000 0.250 87 N C -0.540 174.982 175.510 0.021 0.000 1.117 87 N CA 0.610 53.670 53.050 0.016 0.000 0.719 87 N CB -1.022 37.467 38.487 0.004 0.000 1.081 87 N HN 0.402 nan 8.380 nan 0.000 0.557 88 L N -0.868 120.371 121.223 0.028 0.000 3.313 88 L HA 0.169 4.509 4.340 0.000 0.000 0.339 88 L C 1.202 178.089 176.870 0.029 0.000 1.309 88 L CA -0.259 54.599 54.840 0.030 0.000 0.867 88 L CB 0.525 42.607 42.059 0.039 0.000 1.316 88 L HN -0.055 nan 8.230 nan 0.000 0.604 89 K N 0.483 120.901 120.400 0.031 0.000 2.365 89 K HA -0.062 4.258 4.320 0.000 0.000 0.199 89 K C 1.865 178.493 176.600 0.047 0.000 1.045 89 K CA 0.832 57.142 56.287 0.038 0.000 0.962 89 K CB 0.140 32.663 32.500 0.040 0.000 0.759 89 K HN 0.451 nan 8.250 nan 0.000 0.469 90 R N 0.232 120.756 120.500 0.039 0.000 2.148 90 R HA -0.012 4.328 4.340 0.000 0.000 0.223 90 R C 1.993 178.314 176.300 0.036 0.000 1.088 90 R CA 0.693 56.818 56.100 0.042 0.000 0.985 90 R CB -0.744 29.576 30.300 0.033 0.000 0.880 90 R HN -0.118 nan 8.270 nan 0.000 0.451 91 V N 1.334 121.263 119.914 0.024 0.000 2.295 91 V HA -0.224 3.896 4.120 0.000 0.000 0.246 91 V C 2.381 178.475 176.094 -0.001 0.000 1.049 91 V CA 1.681 63.987 62.300 0.009 0.000 1.024 91 V CB -0.247 31.579 31.823 0.006 0.000 0.648 91 V HN 0.167 nan 8.190 nan 0.000 0.447 92 V N -0.456 119.461 119.914 0.006 0.000 2.407 92 V HA -0.237 3.884 4.120 0.000 0.000 0.248 92 V C 2.645 178.777 176.094 0.063 0.000 1.055 92 V CA 2.073 64.369 62.300 -0.006 0.000 1.049 92 V CB -0.671 31.165 31.823 0.022 0.000 0.662 92 V HN 0.425 nan 8.190 nan 0.000 0.455 93 R N 0.776 121.339 120.500 0.104 0.000 2.070 93 R HA -0.041 4.299 4.340 0.000 0.000 0.233 93 R C 1.429 177.816 176.300 0.145 0.000 1.137 93 R CA 1.262 57.458 56.100 0.160 0.000 0.945 93 R CB -0.410 29.959 30.300 0.114 0.000 0.845 93 R HN 0.381 nan 8.270 nan 0.000 0.430 97 D N 1.579 122.149 120.400 0.284 0.000 2.106 97 D HA -0.115 4.525 4.640 0.000 0.000 0.191 97 D C 1.323 177.732 176.300 0.181 0.000 0.997 97 D CA 1.416 55.569 54.000 0.255 0.000 0.834 97 D CB -0.195 40.702 40.800 0.162 0.000 0.956 97 D HN 0.003 nan 8.370 nan 0.000 0.448 101 E N 0.707 121.071 120.200 0.272 0.000 2.396 101 E HA -0.073 4.277 4.350 0.000 0.000 0.200 101 E C 0.431 177.106 176.600 0.124 0.000 1.023 101 E CA 1.731 58.230 56.400 0.166 0.000 0.857 101 E CB -0.187 29.589 29.700 0.126 0.000 0.775 101 E HN 0.245 nan 8.360 nan 0.000 0.525 102 S N 0.833 116.602 115.700 0.115 0.000 2.588 102 S HA 0.097 4.567 4.470 0.000 0.000 0.245 102 S C -0.639 174.022 174.600 0.102 0.000 1.021 102 S CA -0.154 58.094 58.200 0.080 0.000 1.006 102 S CB 0.153 63.374 63.200 0.034 0.000 0.830 102 S HN 0.437 nan 8.310 nan 0.000 0.468 103 K N 0.434 120.952 120.400 0.196 0.000 3.415 103 K HA -0.184 4.136 4.320 0.000 0.000 0.271 103 K C 0.209 176.977 176.600 0.280 0.000 0.876 103 K CA 0.722 57.214 56.287 0.341 0.000 0.670 103 K CB -2.321 30.315 32.500 0.226 0.000 1.510 103 K HN 0.361 nan 8.250 nan 0.000 0.455 104 G N 0.148 108.943 108.800 -0.007 0.000 2.482 104 G HA2 0.554 4.514 3.960 0.000 0.000 0.317 104 G HA3 0.554 4.514 3.960 0.000 0.000 0.317 104 G C 0.327 174.694 174.900 -0.887 0.000 1.241 104 G CA -0.829 44.099 45.100 -0.287 0.000 0.967 104 G HN 0.262 nan 8.290 nan 0.000 0.482 105 I N 0.899 120.993 120.570 -0.792 0.000 2.286 105 I HA 0.229 4.399 4.170 0.000 0.000 0.245 105 I C 1.260 177.154 176.117 -0.372 0.000 1.104 105 I CA 1.482 62.301 61.300 -0.802 0.000 1.397 105 I CB 0.079 37.877 38.000 -0.336 0.000 1.072 105 I HN 0.534 nan 8.210 nan 0.000 0.417 106 G N -0.347 108.300 108.800 -0.255 0.000 3.042 106 G HA2 0.621 4.582 3.960 0.000 0.000 0.278 106 G HA3 0.621 4.582 3.960 0.000 0.000 0.278 106 G C -1.907 172.912 174.900 -0.135 0.000 1.371 106 G CA -0.476 44.578 45.100 -0.075 0.000 1.009 106 G HN 0.112 nan 8.290 nan 0.000 0.523 107 L N -0.131 121.027 121.223 -0.109 0.000 2.591 107 L HA 0.601 4.941 4.340 0.000 0.000 0.257 107 L C -0.432 176.342 176.870 -0.160 0.000 0.935 107 L CA -0.346 54.393 54.840 -0.168 0.000 0.873 107 L CB 2.213 44.147 42.059 -0.208 0.000 1.397 107 L HN 0.808 nan 8.230 nan 0.000 0.414 108 S N 2.144 117.727 115.700 -0.195 0.000 2.568 108 S HA 0.782 5.252 4.470 0.000 0.000 0.302 108 S C 0.920 175.418 174.600 -0.170 0.000 1.082 108 S CA -0.242 57.860 58.200 -0.163 0.000 1.009 108 S CB 1.719 64.824 63.200 -0.158 0.000 1.069 108 S HN 0.949 nan 8.310 nan 0.000 0.500 109 A N 1.681 124.429 122.820 -0.121 0.000 1.917 109 A HA 0.010 4.330 4.320 0.000 0.000 0.219 109 A C -0.610 176.916 177.584 -0.096 0.000 1.182 109 A CA 1.771 53.749 52.037 -0.099 0.000 0.633 109 A CB -2.155 16.805 19.000 -0.067 0.000 0.819 109 A HN 0.698 nan 8.150 nan 0.000 0.448 110 P HA -0.147 nan 4.420 nan 0.000 0.219 110 P C 1.166 178.398 177.300 -0.113 0.000 1.146 110 P CA 1.205 64.256 63.100 -0.082 0.000 0.808 110 P CB -0.127 31.540 31.700 -0.056 0.000 0.779 111 Q N -0.648 119.038 119.800 -0.190 0.000 2.500 111 Q HA -0.014 4.326 4.340 0.000 0.000 0.213 111 Q C 0.760 176.684 176.000 -0.127 0.000 0.974 111 Q CA 0.770 56.452 55.803 -0.202 0.000 0.918 111 Q CB -0.081 28.470 28.738 -0.312 0.000 0.980 111 Q HN 0.235 nan 8.270 nan 0.000 0.505 112 V N -3.018 116.835 119.914 -0.102 0.000 2.915 112 V HA 0.236 4.356 4.120 0.000 0.000 0.364 112 V C 0.040 176.105 176.094 -0.048 0.000 1.354 112 V CA -0.605 61.654 62.300 -0.068 0.000 1.213 112 V CB -0.280 31.504 31.823 -0.064 0.000 1.268 112 V HN 0.361 nan 8.190 nan 0.000 0.557 113 N N 1.228 119.899 118.700 -0.048 0.000 2.708 113 N HA -0.164 4.576 4.740 0.000 0.000 0.255 113 N C -0.658 174.836 175.510 -0.028 0.000 1.046 113 N CA 0.655 53.686 53.050 -0.031 0.000 0.715 113 N CB -0.467 38.010 38.487 -0.017 0.000 0.895 113 N HN 0.727 nan 8.380 nan 0.000 0.545 114 I N 1.058 121.606 120.570 -0.036 0.000 2.503 114 I HA 0.032 4.202 4.170 0.000 0.000 0.282 114 I C 0.399 176.496 176.117 -0.033 0.000 1.059 114 I CA -0.347 60.935 61.300 -0.030 0.000 1.081 114 I CB 1.743 39.724 38.000 -0.033 0.000 1.210 114 I HN 0.012 nan 8.210 nan 0.000 0.450 115 S N 5.527 121.212 115.700 -0.025 0.000 3.811 115 S HA 0.241 4.711 4.470 0.000 0.000 0.205 115 S C -0.141 174.442 174.600 -0.029 0.000 1.445 115 S CA -0.049 58.134 58.200 -0.028 0.000 1.097 115 S CB -0.667 62.520 63.200 -0.022 0.000 1.350 115 S HN 0.431 nan 8.310 nan 0.000 0.471 116 K N 1.324 121.705 120.400 -0.032 0.000 2.482 116 K HA 0.339 4.659 4.320 0.000 0.000 0.251 116 K C -0.496 176.089 176.600 -0.025 0.000 0.936 116 K CA -0.613 55.657 56.287 -0.029 0.000 0.791 116 K CB 0.980 33.466 32.500 -0.024 0.000 1.213 116 K HN 0.185 nan 8.250 nan 0.000 0.428 117 R N 4.220 124.711 120.500 -0.015 0.000 3.097 117 R HA 0.114 4.454 4.340 0.000 0.000 0.212 117 R C -0.287 176.039 176.300 0.043 0.000 1.651 117 R CA 0.447 56.553 56.100 0.010 0.000 1.134 117 R CB -0.933 29.392 30.300 0.041 0.000 1.241 117 R HN 0.399 nan 8.270 nan 0.000 0.640 118 I N 2.272 122.852 120.570 0.018 0.000 2.689 118 I HA 0.501 4.671 4.170 0.000 0.000 0.299 118 I C -0.036 176.091 176.117 0.017 0.000 1.059 118 I CA -0.956 60.361 61.300 0.028 0.000 1.055 118 I CB 2.221 40.212 38.000 -0.015 0.000 1.243 118 I HN 0.223 nan 8.210 nan 0.000 0.425 119 I N 5.315 125.919 120.570 0.056 0.000 2.656 119 I HA 0.532 4.703 4.170 0.000 0.000 0.292 119 I C -1.128 175.030 176.117 0.068 0.000 1.144 119 I CA -0.841 60.505 61.300 0.077 0.000 1.038 119 I CB 2.451 40.545 38.000 0.156 0.000 1.244 119 I HN 0.312 nan 8.210 nan 0.000 0.420 120 V N 2.438 122.343 119.914 -0.015 0.000 3.049 120 V HA 0.839 4.959 4.120 0.000 0.000 0.309 120 V C -1.528 174.639 176.094 0.121 0.000 1.148 120 V CA -0.497 61.705 62.300 -0.164 0.000 0.990 120 V CB 1.829 33.120 31.823 -0.887 0.000 1.039 120 V HN 1.022 nan 8.190 nan 0.000 0.430 121 W N 1.402 122.804 121.300 0.171 0.000 2.923 121 W HA 0.834 5.494 4.660 0.000 0.000 0.373 121 W C -1.931 174.788 176.519 0.334 0.000 1.205 121 W CA -0.755 56.713 57.345 0.205 0.000 1.180 121 W CB 1.372 30.894 29.460 0.104 0.000 1.477 121 W HN 0.743 nan 8.180 nan 0.000 0.581 122 N N 0.171 119.245 118.700 0.624 0.000 2.572 122 N HA 0.395 5.135 4.740 0.000 0.000 0.287 122 N C 0.234 176.007 175.510 0.438 0.000 1.136 122 N CA 0.213 53.550 53.050 0.479 0.000 0.900 122 N CB 2.144 40.855 38.487 0.373 0.000 1.484 122 N HN 0.851 nan 8.380 nan 0.000 0.526 123 A N 3.137 126.207 122.820 0.417 0.000 1.972 123 A HA 0.072 4.393 4.320 0.000 0.000 0.219 123 A C 0.577 178.300 177.584 0.231 0.000 1.169 123 A CA 1.070 53.233 52.037 0.209 0.000 0.635 123 A CB -0.223 18.843 19.000 0.110 0.000 0.810 123 A HN 0.564 nan 8.150 nan 0.000 0.446 124 L N -0.448 120.932 121.223 0.262 0.000 2.408 124 L HA 0.364 4.704 4.340 0.000 0.000 0.257 124 L C 0.099 177.125 176.870 0.261 0.000 1.053 124 L CA -0.660 54.300 54.840 0.201 0.000 0.922 124 L CB 0.551 42.688 42.059 0.130 0.000 1.261 124 L HN 0.463 nan 8.230 nan 0.000 0.458 125 Y N -0.896 119.493 120.300 0.149 0.000 2.467 125 Y HA 0.314 4.864 4.550 0.000 0.000 0.250 125 Y C 1.270 177.279 175.900 0.181 0.000 1.155 125 Y CA -0.483 57.754 58.100 0.228 0.000 1.249 125 Y CB -0.055 38.553 38.460 0.248 0.000 1.146 125 Y HN 0.408 nan 8.280 nan 0.000 0.524 126 E N 1.643 121.608 120.200 -0.392 0.000 2.511 126 E HA 0.018 4.368 4.350 0.000 0.000 0.196 126 E C -0.444 176.081 176.600 -0.125 0.000 1.066 126 E CA 0.485 56.686 56.400 -0.331 0.000 0.871 126 E CB 0.004 29.517 29.700 -0.311 0.000 0.863 126 E HN 0.519 nan 8.360 nan 0.000 0.520 127 K N 1.316 121.682 120.400 -0.056 0.000 2.690 127 K HA 0.246 4.566 4.320 0.000 0.000 0.243 127 K C -0.954 175.632 176.600 -0.023 0.000 0.982 127 K CA -0.508 55.755 56.287 -0.041 0.000 0.955 127 K CB 1.323 33.808 32.500 -0.026 0.000 1.185 127 K HN -0.015 nan 8.250 nan 0.000 0.467 128 R N 2.000 122.437 120.500 -0.105 0.000 2.370 128 R HA 0.258 4.598 4.340 0.000 0.000 0.309 128 R C -0.532 175.681 176.300 -0.145 0.000 1.059 128 R CA -0.320 55.653 56.100 -0.211 0.000 0.981 128 R CB 0.584 30.477 30.300 -0.679 0.000 0.972 128 R HN 0.242 nan 8.270 nan 0.000 0.437 129 K N 3.985 124.340 120.400 -0.075 0.000 2.613 129 K HA 0.096 4.416 4.320 0.000 0.000 0.248 129 K C -0.806 175.757 176.600 -0.062 0.000 0.959 129 K CA -0.652 55.602 56.287 -0.056 0.000 0.855 129 K CB 2.084 34.577 32.500 -0.012 0.000 1.143 129 K HN 0.851 nan 8.250 nan 0.000 0.437 130 E N 2.200 122.349 120.200 -0.085 0.000 2.415 130 E HA -0.003 4.347 4.350 0.000 0.000 0.262 130 E C -0.424 176.137 176.600 -0.065 0.000 1.038 130 E CA -0.034 56.311 56.400 -0.093 0.000 0.921 130 E CB 0.373 30.027 29.700 -0.077 0.000 0.950 130 E HN 0.549 nan 8.360 nan 0.000 0.438 131 E N 0.253 120.408 120.200 -0.076 0.000 3.916 131 E HA -0.350 4.000 4.350 0.000 0.000 0.331 131 E C 0.560 177.143 176.600 -0.030 0.000 0.729 131 E CA 1.116 57.486 56.400 -0.049 0.000 1.222 131 E CB -1.398 28.283 29.700 -0.031 0.000 1.633 131 E HN 0.795 nan 8.360 nan 0.000 0.437 132 N N 0.705 119.393 118.700 -0.021 0.000 2.280 132 N HA -0.010 4.730 4.740 0.000 0.000 0.192 132 N C 0.137 175.668 175.510 0.036 0.000 1.109 132 N CA -0.004 53.063 53.050 0.028 0.000 0.855 132 N CB 0.498 39.014 38.487 0.049 0.000 0.974 132 N HN 0.230 nan 8.380 nan 0.000 0.482 133 E N 0.609 120.780 120.200 -0.048 0.000 2.369 133 E HA 0.213 4.563 4.350 0.000 0.000 0.255 133 E C -0.328 176.236 176.600 -0.059 0.000 1.172 133 E CA 0.052 56.403 56.400 -0.082 0.000 0.932 133 E CB 0.774 30.268 29.700 -0.344 0.000 1.040 133 E HN 0.199 nan 8.360 nan 0.000 0.454 134 R N 1.287 121.746 120.500 -0.068 0.000 2.564 134 R HA 0.514 4.854 4.340 0.000 0.000 0.284 134 R C -0.889 175.158 176.300 -0.422 0.000 1.031 134 R CA -0.551 55.313 56.100 -0.393 0.000 0.904 134 R CB 1.089 30.989 30.300 -0.668 0.000 1.199 134 R HN 0.439 nan 8.270 nan 0.000 0.443 135 I N 2.846 123.025 120.570 -0.652 0.000 2.465 135 I HA 0.453 4.623 4.170 0.000 0.000 0.291 135 I C -1.062 174.545 176.117 -0.850 0.000 1.014 135 I CA -0.854 60.166 61.300 -0.467 0.000 1.093 135 I CB 1.653 39.527 38.000 -0.210 0.000 1.267 135 I HN 0.500 nan 8.210 nan 0.000 0.431 136 F N 6.762 126.610 119.950 -0.171 0.000 2.810 136 F HA 0.446 4.973 4.527 0.000 0.000 0.373 136 F C -0.229 175.645 175.800 0.123 0.000 1.174 136 F CA -0.346 57.593 58.000 -0.103 0.000 1.141 136 F CB 1.012 39.934 39.000 -0.129 0.000 1.420 136 F HN 0.164 nan 8.300 nan 0.000 0.518 137 I N 3.591 124.358 120.570 0.327 0.000 2.396 137 I HA 0.235 4.405 4.170 0.000 0.000 0.292 137 I C 0.258 176.614 176.117 0.399 0.000 0.999 137 I CA -0.245 61.222 61.300 0.277 0.000 1.310 137 I CB 0.584 38.689 38.000 0.176 0.000 1.404 137 I HN 0.467 nan 8.210 nan 0.000 0.496 138 N N 3.756 122.635 118.700 0.297 0.000 2.667 138 N HA -0.145 4.595 4.740 0.000 0.000 0.263 138 N C -2.502 173.300 175.510 0.485 0.000 1.038 138 N CA 0.116 53.361 53.050 0.325 0.000 0.749 138 N CB -1.295 37.306 38.487 0.189 0.000 0.892 138 N HN 0.304 nan 8.380 nan 0.000 0.546 139 P HA 0.393 nan 4.420 nan 0.000 0.276 139 P C -0.348 177.255 177.300 0.505 0.000 1.261 139 P CA -0.270 63.172 63.100 0.570 0.000 0.800 139 P CB 1.164 33.254 31.700 0.649 0.000 1.066 140 S N 0.091 115.959 115.700 0.280 0.000 2.563 140 S HA 0.446 4.916 4.470 0.000 0.000 0.279 140 S C -1.180 173.356 174.600 -0.105 0.000 1.155 140 S CA -0.580 57.687 58.200 0.110 0.000 0.928 140 S CB 0.172 63.486 63.200 0.191 0.000 1.107 140 S HN 0.217 nan 8.310 nan 0.000 0.462 141 I N 5.099 125.504 120.570 -0.275 0.000 2.312 141 I HA 0.212 4.382 4.170 0.000 0.000 0.291 141 I C 1.335 177.404 176.117 -0.080 0.000 1.031 141 I CA -0.330 60.841 61.300 -0.216 0.000 1.293 141 I CB 1.541 39.396 38.000 -0.243 0.000 1.403 141 I HN 0.629 nan 8.210 nan 0.000 0.484 142 V N 1.770 121.643 119.914 -0.069 0.000 3.565 142 V HA 0.386 4.506 4.120 0.000 0.000 0.260 142 V C 0.553 176.633 176.094 -0.023 0.000 1.231 142 V CA 0.659 62.942 62.300 -0.028 0.000 1.100 142 V CB 0.066 31.878 31.823 -0.020 0.000 0.807 142 V HN 0.731 nan 8.190 nan 0.000 0.454 143 E N 0.680 120.857 120.200 -0.037 0.000 2.400 143 E HA 0.377 4.727 4.350 0.000 0.000 0.285 143 E C -1.685 174.895 176.600 -0.034 0.000 1.005 143 E CA -0.311 56.074 56.400 -0.025 0.000 0.816 143 E CB 2.460 32.147 29.700 -0.022 0.000 1.220 143 E HN 0.705 nan 8.360 nan 0.000 0.426 144 Q N 0.092 119.880 119.800 -0.019 0.000 2.458 144 Q HA 0.611 4.951 4.340 0.000 0.000 0.282 144 Q C -0.062 175.932 176.000 -0.011 0.000 1.106 144 Q CA -0.933 54.859 55.803 -0.018 0.000 0.814 144 Q CB 1.924 30.658 28.738 -0.006 0.000 1.425 144 Q HN 0.341 nan 8.270 nan 0.000 0.437 145 S N -0.026 115.668 115.700 -0.010 0.000 2.569 145 S HA 0.032 4.502 4.470 0.000 0.000 0.274 145 S C 0.716 175.315 174.600 -0.002 0.000 1.353 145 S CA -0.364 57.832 58.200 -0.006 0.000 1.023 145 S CB 0.262 63.459 63.200 -0.005 0.000 0.876 145 S HN 0.552 nan 8.310 nan 0.000 0.540 146 L N 4.108 125.330 121.223 -0.002 0.000 2.202 146 L HA 0.262 4.602 4.340 0.000 0.000 0.205 146 L C 0.684 177.554 176.870 0.000 0.000 1.083 146 L CA 0.867 55.707 54.840 -0.000 0.000 0.790 146 L CB -0.868 41.191 42.059 -0.000 0.000 0.942 146 L HN 0.535 nan 8.230 nan 0.000 0.452 147 V N 1.533 121.447 119.914 -0.000 0.000 2.493 147 V HA -0.051 4.069 4.120 0.000 0.000 0.292 147 V C 0.756 176.850 176.094 0.000 0.000 1.016 147 V CA 0.140 62.440 62.300 -0.000 0.000 1.097 147 V CB -0.345 31.478 31.823 0.000 0.000 0.947 147 V HN 0.249 nan 8.190 nan 0.000 0.479 148 K N 3.971 124.371 120.400 -0.000 0.000 2.210 148 K HA 0.840 5.161 4.320 0.000 0.000 0.236 148 K C -1.091 175.509 176.600 -0.001 0.000 1.016 148 K CA -0.966 55.321 56.287 0.000 0.000 0.913 148 K CB 1.540 34.041 32.500 0.000 0.000 1.141 148 K HN 0.355 nan 8.250 nan 0.000 0.462 149 L N 0.612 121.834 121.223 -0.001 0.000 2.545 149 L HA 0.304 4.644 4.340 0.000 0.000 0.258 149 L C -1.712 175.156 176.870 -0.003 0.000 0.942 149 L CA -0.330 54.508 54.840 -0.003 0.000 0.855 149 L CB 2.105 44.162 42.059 -0.003 0.000 1.374 149 L HN 0.405 nan 8.230 nan 0.000 0.411 150 K N 5.017 125.414 120.400 -0.006 0.000 2.307 150 K HA 0.769 5.089 4.320 0.000 0.000 0.263 150 K C -1.484 175.113 176.600 -0.006 0.000 0.973 150 K CA -0.521 55.762 56.287 -0.007 0.000 0.846 150 K CB 1.578 34.071 32.500 -0.011 0.000 1.100 150 K HN 0.465 nan 8.250 nan 0.000 0.438 151 L N 3.065 124.286 121.223 -0.003 0.000 2.350 151 L HA 0.541 4.881 4.340 0.000 0.000 0.260 151 L C -0.278 176.595 176.870 0.005 0.000 1.015 151 L CA -1.209 53.628 54.840 -0.004 0.000 0.821 151 L CB 1.943 43.994 42.059 -0.012 0.000 1.370 151 L HN 0.478 nan 8.230 nan 0.000 0.416 152 I N 1.514 122.086 120.570 0.004 0.000 2.379 152 I HA 0.112 4.283 4.170 0.000 0.000 0.290 152 I C 0.128 176.263 176.117 0.030 0.000 1.063 152 I CA 0.360 61.671 61.300 0.018 0.000 1.351 152 I CB 0.662 38.669 38.000 0.012 0.000 1.410 152 I HN 0.568 nan 8.210 nan 0.000 0.505 153 E N 3.760 124.016 120.200 0.093 0.000 2.232 153 E HA 0.767 5.117 4.350 0.000 0.000 0.264 153 E C -0.199 176.514 176.600 0.189 0.000 0.973 153 E CA -0.756 55.699 56.400 0.092 0.000 0.849 153 E CB 2.092 31.908 29.700 0.193 0.000 1.198 153 E HN 0.682 nan 8.360 nan 0.000 0.407 154 G N -0.283 108.439 108.800 -0.131 0.000 2.708 154 G HA2 0.547 4.507 3.960 0.000 0.000 0.289 154 G HA3 0.547 4.507 3.960 0.000 0.000 0.289 154 G C -1.728 172.850 174.900 -0.536 0.000 1.416 154 G CA -0.349 44.669 45.100 -0.138 0.000 0.829 154 G HN 0.602 nan 8.290 nan 0.000 0.480 155 C N 0.177 119.326 119.300 -0.252 0.000 3.082 155 C HA 0.504 4.964 4.460 0.000 0.000 0.324 155 C C 0.476 175.529 174.990 0.106 0.000 1.210 155 C CA -0.540 58.422 59.018 -0.092 0.000 1.366 155 C CB 1.077 28.851 27.740 0.058 0.000 1.756 155 C HN 0.649 nan 8.230 nan 0.000 0.485 156 L N 3.254 124.506 121.223 0.048 0.000 2.610 156 L HA 0.204 4.544 4.340 0.000 0.000 0.232 156 L C 1.838 178.713 176.870 0.009 0.000 1.149 156 L CA 1.313 56.163 54.840 0.017 0.000 0.872 156 L CB -0.390 41.643 42.059 -0.043 0.000 0.992 156 L HN 0.772 nan 8.230 nan 0.000 0.447 157 S N -1.230 114.483 115.700 0.022 0.000 2.593 157 S HA 0.359 4.829 4.470 0.000 0.000 0.236 157 S C -0.301 174.029 174.600 -0.451 0.000 0.991 157 S CA -0.224 57.850 58.200 -0.209 0.000 0.963 157 S CB 0.091 63.115 63.200 -0.294 0.000 0.865 157 S HN 0.113 nan 8.310 nan 0.000 0.488 158 F N -0.583 119.437 119.950 0.118 0.000 2.608 158 F HA 0.524 5.051 4.527 0.000 0.000 0.309 158 F C 0.760 176.623 175.800 0.104 0.000 1.103 158 F CA -1.158 56.923 58.000 0.136 0.000 0.954 158 F CB 1.189 40.315 39.000 0.210 0.000 1.267 158 F HN -0.087 nan 8.300 nan 0.000 0.444 159 G N 1.918 110.878 108.800 0.266 0.000 3.496 159 G HA2 0.450 4.410 3.960 0.000 0.000 0.273 159 G HA3 0.450 4.410 3.960 0.000 0.000 0.273 159 G C -0.429 174.573 174.900 0.170 0.000 1.279 159 G CA 0.278 45.484 45.100 0.176 0.000 1.041 159 G HN 0.335 nan 8.290 nan 0.000 0.539 160 I N 0.158 120.866 120.570 0.230 0.000 2.569 160 I HA 0.453 4.623 4.170 0.000 0.000 0.296 160 I C -0.407 175.814 176.117 0.174 0.000 1.028 160 I CA -0.904 60.484 61.300 0.147 0.000 1.082 160 I CB 2.514 40.569 38.000 0.092 0.000 1.264 160 I HN 0.309 nan 8.210 nan 0.000 0.429 161 E N 4.627 124.875 120.200 0.081 0.000 2.331 161 E HA 0.847 5.197 4.350 0.000 0.000 0.275 161 E C -1.168 175.432 176.600 -0.000 0.000 0.895 161 E CA -0.869 55.595 56.400 0.108 0.000 0.753 161 E CB 2.472 32.230 29.700 0.097 0.000 1.216 161 E HN 0.716 nan 8.360 nan 0.000 0.434 162 G N 1.795 110.594 108.800 -0.001 0.000 2.548 162 G HA2 0.287 4.247 3.960 0.000 0.000 0.301 162 G HA3 0.287 4.247 3.960 0.000 0.000 0.301 162 G C -1.430 173.446 174.900 -0.041 0.000 1.349 162 G CA -0.994 44.064 45.100 -0.070 0.000 0.792 162 G HN 0.359 nan 8.290 nan 0.000 0.481 163 K N 0.027 120.391 120.400 -0.061 0.000 2.205 163 K HA 0.593 4.913 4.320 0.000 0.000 0.279 163 K C -0.858 175.712 176.600 -0.050 0.000 1.027 163 K CA -0.409 55.856 56.287 -0.037 0.000 0.932 163 K CB 2.048 34.527 32.500 -0.035 0.000 1.032 163 K HN 0.227 nan 8.250 nan 0.000 0.466 164 V N 2.014 121.922 119.914 -0.011 0.000 2.709 164 V HA 0.190 4.310 4.120 0.000 0.000 0.308 164 V C -0.411 175.684 176.094 0.002 0.000 1.062 164 V CA -0.944 61.353 62.300 -0.004 0.000 0.901 164 V CB 1.855 33.715 31.823 0.062 0.000 1.003 164 V HN 0.756 nan 8.190 nan 0.000 0.425 165 E N 4.792 124.988 120.200 -0.007 0.000 2.146 165 E HA 0.600 4.950 4.350 0.000 0.000 0.282 165 E C -0.676 175.927 176.600 0.006 0.000 0.989 165 E CA -0.559 55.839 56.400 -0.003 0.000 0.799 165 E CB 0.798 30.492 29.700 -0.010 0.000 1.088 165 E HN 0.631 nan 8.360 nan 0.000 0.397 166 R N 4.132 124.638 120.500 0.010 0.000 2.771 166 R HA 0.425 4.765 4.340 0.000 0.000 0.274 166 R C -2.664 173.643 176.300 0.011 0.000 0.987 166 R CA -2.429 53.681 56.100 0.017 0.000 0.908 166 R CB 1.423 31.739 30.300 0.026 0.000 1.213 166 R HN 0.410 nan 8.270 nan 0.000 0.468 167 P HA -0.051 nan 4.420 nan 0.000 0.268 167 P C 0.325 177.628 177.300 0.004 0.000 1.208 167 P CA 0.186 63.290 63.100 0.007 0.000 0.777 167 P CB 0.862 32.566 31.700 0.007 0.000 0.875 168 S N 1.983 117.683 115.700 0.001 0.000 2.335 168 S HA -0.001 4.469 4.470 0.000 0.000 0.217 168 S C 0.803 175.402 174.600 -0.001 0.000 1.032 168 S CA 0.765 58.965 58.200 -0.000 0.000 0.985 168 S CB -0.405 62.795 63.200 0.001 0.000 0.896 168 S HN 0.313 nan 8.310 nan 0.000 0.445 169 I N 2.037 122.604 120.570 -0.005 0.000 2.525 169 I HA 0.457 4.627 4.170 0.000 0.000 0.301 169 I C -1.083 175.016 176.117 -0.029 0.000 0.992 169 I CA -0.952 60.340 61.300 -0.013 0.000 1.162 169 I CB 2.052 40.047 38.000 -0.010 0.000 1.332 169 I HN 0.105 nan 8.210 nan 0.000 0.458 170 V N 1.333 121.213 119.914 -0.057 0.000 2.686 170 V HA 0.458 4.578 4.120 0.000 0.000 0.306 170 V C -0.335 175.680 176.094 -0.133 0.000 1.065 170 V CA -0.649 61.594 62.300 -0.095 0.000 0.894 170 V CB 1.471 33.216 31.823 -0.129 0.000 1.004 170 V HN 0.703 nan 8.190 nan 0.000 0.424 171 S N 4.847 120.480 115.700 -0.111 0.000 2.465 171 S HA 0.705 5.175 4.470 0.000 0.000 0.279 171 S C -0.260 174.247 174.600 -0.155 0.000 1.201 171 S CA -0.467 57.670 58.200 -0.103 0.000 1.053 171 S CB -0.192 62.971 63.200 -0.061 0.000 0.953 171 S HN 0.558 nan 8.310 nan 0.000 0.488 172 I N 3.225 123.691 120.570 -0.173 0.000 2.863 172 I HA 0.611 4.781 4.170 0.000 0.000 0.311 172 I C 0.298 176.399 176.117 -0.027 0.000 1.026 172 I CA -0.732 60.435 61.300 -0.222 0.000 1.077 172 I CB 1.740 39.465 38.000 -0.459 0.000 1.262 172 I HN 0.685 nan 8.210 nan 0.000 0.461 173 S N 3.229 118.961 115.700 0.055 0.000 2.541 173 S HA 0.850 5.320 4.470 0.000 0.000 0.271 173 S C -1.314 173.441 174.600 0.258 0.000 1.133 173 S CA -0.454 57.796 58.200 0.084 0.000 0.876 173 S CB 2.184 65.382 63.200 -0.003 0.000 1.105 173 S HN 0.675 nan 8.310 nan 0.000 0.470 174 Y N -0.487 119.839 120.300 0.045 0.000 2.871 174 Y HA 0.779 5.329 4.550 0.000 0.000 0.331 174 Y C -2.276 173.606 175.900 -0.029 0.000 1.378 174 Y CA -1.677 56.520 58.100 0.162 0.000 1.079 174 Y CB 0.394 39.082 38.460 0.380 0.000 1.441 174 Y HN 0.655 nan 8.280 nan 0.000 0.446 175 Y N 1.102 121.545 120.300 0.238 0.000 2.485 175 Y HA 0.439 4.989 4.550 0.000 0.000 0.345 175 Y C -0.346 175.636 175.900 0.137 0.000 0.998 175 Y CA -0.896 57.265 58.100 0.101 0.000 1.059 175 Y CB 1.613 40.125 38.460 0.088 0.000 1.234 175 Y HN 0.750 nan 8.280 nan 0.000 0.461 176 D N 0.374 120.893 120.400 0.197 0.000 2.433 176 D HA 0.062 4.702 4.640 0.000 0.000 0.255 176 D C 0.810 177.150 176.300 0.067 0.000 1.226 176 D CA -0.392 53.666 54.000 0.097 0.000 1.015 176 D CB 0.748 41.583 40.800 0.059 0.000 1.091 176 D HN 0.409 nan 8.370 nan 0.000 0.527 177 I N -0.066 120.518 120.570 0.023 0.000 2.567 177 I HA -0.159 4.011 4.170 0.000 0.000 0.257 177 I C 0.961 177.063 176.117 -0.025 0.000 1.184 177 I CA 1.211 62.516 61.300 0.007 0.000 1.451 177 I CB -0.869 37.136 38.000 0.008 0.000 1.089 177 I HN 0.369 nan 8.210 nan 0.000 0.441 178 N N -0.442 118.215 118.700 -0.071 0.000 2.409 178 N HA 0.229 4.969 4.740 0.000 0.000 0.174 178 N C 1.317 176.603 175.510 -0.374 0.000 1.037 178 N CA 0.840 53.770 53.050 -0.199 0.000 0.898 178 N CB 0.387 38.746 38.487 -0.213 0.000 1.010 178 N HN 0.357 nan 8.380 nan 0.000 0.445 179 G N -1.139 107.484 108.800 -0.295 0.000 2.421 179 G HA2 -0.198 3.762 3.960 0.000 0.000 0.188 179 G HA3 -0.198 3.762 3.960 0.000 0.000 0.188 179 G C -0.706 174.186 174.900 -0.013 0.000 1.001 179 G CA -0.655 44.328 45.100 -0.196 0.000 0.693 179 G HN 0.137 nan 8.290 nan 0.000 0.479 180 Y N 1.839 122.255 120.300 0.193 0.000 2.425 180 Y HA 0.548 5.099 4.550 0.000 0.000 0.331 180 Y C 1.040 177.005 175.900 0.109 0.000 1.157 180 Y CA -0.419 57.765 58.100 0.140 0.000 1.372 180 Y CB 0.638 39.138 38.460 0.067 0.000 1.253 180 Y HN 0.127 nan 8.280 nan 0.000 0.536 181 K N 2.975 123.402 120.400 0.045 0.000 2.202 181 K HA 0.251 4.571 4.320 0.000 0.000 0.264 181 K C -0.820 175.577 176.600 -0.339 0.000 1.010 181 K CA -0.289 55.747 56.287 -0.417 0.000 0.940 181 K CB 0.448 32.618 32.500 -0.550 0.000 0.983 181 K HN 0.778 nan 8.250 nan 0.000 0.475 182 H N 1.582 120.289 119.070 -0.605 0.000 3.016 182 H HA 0.379 4.935 4.556 0.000 0.000 0.362 182 H C -1.401 173.692 175.328 -0.392 0.000 1.233 182 H CA -0.884 54.852 56.048 -0.519 0.000 1.124 182 H CB 1.586 30.842 29.762 -0.844 0.000 1.850 182 H HN 0.232 nan 8.280 nan 0.000 0.549 183 L N 1.883 123.064 121.223 -0.071 0.000 2.410 183 L HA 0.424 4.764 4.340 0.000 0.000 0.270 183 L C -0.698 176.219 176.870 0.077 0.000 0.983 183 L CA -0.238 54.598 54.840 -0.006 0.000 0.822 183 L CB 1.810 43.844 42.059 -0.043 0.000 1.285 183 L HN 0.465 nan 8.230 nan 0.000 0.409 184 K N 3.586 124.051 120.400 0.109 0.000 2.542 184 K HA 0.577 4.897 4.320 0.000 0.000 0.259 184 K C -1.443 175.168 176.600 0.018 0.000 0.932 184 K CA -0.775 55.575 56.287 0.105 0.000 0.820 184 K CB 2.544 35.178 32.500 0.224 0.000 1.345 184 K HN 0.300 nan 8.250 nan 0.000 0.432 185 I N 4.033 124.605 120.570 0.003 0.000 2.342 185 I HA 0.256 4.426 4.170 0.000 0.000 0.291 185 I C -0.174 175.925 176.117 -0.030 0.000 1.010 185 I CA -0.351 60.932 61.300 -0.029 0.000 1.308 185 I CB 0.627 38.618 38.000 -0.015 0.000 1.400 185 I HN 0.458 nan 8.210 nan 0.000 0.488 186 L N 8.053 129.233 121.223 -0.070 0.000 2.296 186 L HA 0.458 4.798 4.340 0.000 0.000 0.286 186 L C 0.038 176.907 176.870 -0.002 0.000 1.023 186 L CA -0.662 54.158 54.840 -0.033 0.000 0.812 186 L CB 1.276 43.279 42.059 -0.093 0.000 1.223 186 L HN 0.556 nan 8.230 nan 0.000 0.421 187 K N 2.749 123.178 120.400 0.049 0.000 2.468 187 K HA 0.814 5.134 4.320 0.000 0.000 0.252 187 K C -0.040 176.612 176.600 0.087 0.000 0.932 187 K CA -0.009 56.308 56.287 0.049 0.000 0.794 187 K CB 2.779 35.297 32.500 0.030 0.000 1.241 187 K HN 0.672 nan 8.250 nan 0.000 0.428 188 G N 2.993 111.822 108.800 0.048 0.000 3.185 188 G HA2 -0.289 3.671 3.960 0.000 0.000 0.242 188 G HA3 -0.289 3.671 3.960 0.000 0.000 0.242 188 G C 0.482 175.376 174.900 -0.009 0.000 1.754 188 G CA 0.203 45.324 45.100 0.035 0.000 1.225 188 G HN 0.817 nan 8.290 nan 0.000 0.539 189 I N -0.931 119.617 120.570 -0.036 0.000 3.526 189 I HA 0.373 4.543 4.170 0.000 0.000 0.294 189 I C 2.105 178.056 176.117 -0.277 0.000 1.229 189 I CA 1.136 62.341 61.300 -0.157 0.000 1.408 189 I CB -0.034 37.861 38.000 -0.176 0.000 1.127 189 I HN 0.510 nan 8.210 nan 0.000 0.439 190 H N 0.333 119.341 119.070 -0.104 0.000 2.353 190 H HA -0.126 4.430 4.556 0.000 0.000 0.300 190 H C 2.416 177.598 175.328 -0.243 0.000 1.090 190 H CA 1.787 57.743 56.048 -0.155 0.000 1.327 190 H CB -0.282 29.593 29.762 0.188 0.000 1.383 190 H HN 0.446 nan 8.280 nan 0.000 0.508 191 S N 0.375 116.087 115.700 0.020 0.000 2.359 191 S HA -0.209 4.261 4.470 0.000 0.000 0.224 191 S C 2.337 176.908 174.600 -0.049 0.000 1.035 191 S CA 1.492 59.685 58.200 -0.013 0.000 1.018 191 S CB 0.014 63.212 63.200 -0.003 0.000 0.876 191 S HN 0.192 nan 8.310 nan 0.000 0.448 192 R N 0.839 121.276 120.500 -0.104 0.000 2.083 192 R HA 0.094 4.434 4.340 0.000 0.000 0.237 192 R C 2.109 178.298 176.300 -0.185 0.000 1.137 192 R CA 1.948 57.979 56.100 -0.115 0.000 0.951 192 R CB -0.983 29.241 30.300 -0.127 0.000 0.851 192 R HN 0.588 nan 8.270 nan 0.000 0.434 193 I N -0.482 119.851 120.570 -0.396 0.000 2.315 193 I HA -0.192 3.978 4.170 0.000 0.000 0.248 193 I C 1.884 177.716 176.117 -0.475 0.000 1.117 193 I CA 0.816 61.786 61.300 -0.550 0.000 1.404 193 I CB -0.284 37.115 38.000 -1.003 0.000 1.071 193 I HN 0.104 nan 8.210 nan 0.000 0.419 194 F N 1.779 121.351 119.950 -0.630 0.000 2.069 194 F HA -0.326 4.201 4.527 0.000 0.000 0.298 194 F C 2.548 178.327 175.800 -0.036 0.000 1.113 194 F CA 1.968 59.793 58.000 -0.292 0.000 1.214 194 F CB -0.336 38.529 39.000 -0.225 0.000 0.978 194 F HN 0.068 nan 8.300 nan 0.000 0.474 195 Q N -1.752 118.106 119.800 0.098 0.000 2.364 195 Q HA -0.187 4.153 4.340 0.000 0.000 0.207 195 Q C 1.807 177.843 176.000 0.059 0.000 0.970 195 Q CA 1.357 57.232 55.803 0.120 0.000 0.888 195 Q CB -0.385 28.435 28.738 0.136 0.000 0.951 195 Q HN 0.627 nan 8.270 nan 0.000 0.469 196 H N 1.318 120.343 119.070 -0.075 0.000 2.268 196 H HA -0.073 4.483 4.556 0.000 0.000 0.304 196 H C 1.860 177.171 175.328 -0.028 0.000 1.064 196 H CA 1.689 57.688 56.048 -0.082 0.000 1.316 196 H CB 0.340 30.028 29.762 -0.123 0.000 1.386 196 H HN 0.093 nan 8.280 nan 0.000 0.496 197 E N 0.044 120.329 120.200 0.141 0.000 2.160 197 E HA -0.221 4.129 4.350 0.000 0.000 0.195 197 E C 2.203 178.787 176.600 -0.027 0.000 0.991 197 E CA 0.936 57.402 56.400 0.109 0.000 0.810 197 E CB -0.625 29.106 29.700 0.053 0.000 0.742 197 E HN 0.537 nan 8.360 nan 0.000 0.466 198 F N 2.265 122.029 119.950 -0.310 0.000 2.186 198 F HA -0.154 4.373 4.527 0.000 0.000 0.299 198 F C 1.732 177.445 175.800 -0.146 0.000 1.090 198 F CA 1.278 59.093 58.000 -0.309 0.000 1.307 198 F CB 0.193 38.931 39.000 -0.436 0.000 1.019 198 F HN -0.149 nan 8.300 nan 0.000 0.489 199 D N -0.715 119.589 120.400 -0.160 0.000 2.144 199 D HA -0.190 4.450 4.640 0.000 0.000 0.199 199 D C 2.180 178.304 176.300 -0.293 0.000 0.984 199 D CA 1.176 55.029 54.000 -0.244 0.000 0.834 199 D CB -0.476 40.194 40.800 -0.217 0.000 0.955 199 D HN 0.385 nan 8.370 nan 0.000 0.465 200 H N 0.029 118.948 119.070 -0.251 0.000 2.387 200 H HA -0.039 4.517 4.556 0.000 0.000 0.299 200 H C 2.127 177.334 175.328 -0.202 0.000 1.099 200 H CA 0.752 56.683 56.048 -0.194 0.000 1.315 200 H CB -0.098 29.569 29.762 -0.158 0.000 1.380 200 H HN 0.225 nan 8.280 nan 0.000 0.513 201 L N 0.337 121.461 121.223 -0.164 0.000 2.376 201 L HA -0.089 4.251 4.340 0.000 0.000 0.219 201 L C 1.265 177.986 176.870 -0.249 0.000 1.133 201 L CA 0.626 55.336 54.840 -0.217 0.000 0.816 201 L CB -0.146 41.736 42.059 -0.294 0.000 0.933 201 L HN 0.219 nan 8.230 nan 0.000 0.449 202 N N -0.080 118.444 118.700 -0.294 0.000 2.205 202 N HA 0.097 4.837 4.740 0.000 0.000 0.201 202 N C 1.156 176.587 175.510 -0.130 0.000 1.128 202 N CA 0.873 53.792 53.050 -0.217 0.000 0.867 202 N CB 1.328 39.659 38.487 -0.260 0.000 0.996 202 N HN 0.330 nan 8.380 nan 0.000 0.503 203 G N 1.057 109.790 108.800 -0.112 0.000 2.137 203 G HA2 -0.230 3.730 3.960 0.000 0.000 0.237 203 G HA3 -0.230 3.730 3.960 0.000 0.000 0.237 203 G C -0.041 174.815 174.900 -0.074 0.000 1.002 203 G CA 0.199 45.260 45.100 -0.065 0.000 0.702 203 G HN 0.252 nan 8.290 nan 0.000 0.515 204 T N 0.958 115.433 114.554 -0.130 0.000 2.795 204 T HA 0.666 5.016 4.350 0.000 0.000 0.282 204 T C -0.215 174.351 174.700 -0.224 0.000 0.980 204 T CA -0.318 61.702 62.100 -0.134 0.000 1.012 204 T CB 1.773 70.566 68.868 -0.125 0.000 0.936 204 T HN 0.173 nan 8.240 nan 0.000 0.457 205 L N 3.276 124.418 121.223 -0.135 0.000 2.342 205 L HA 0.481 4.821 4.340 0.000 0.000 0.271 205 L C 1.170 178.017 176.870 -0.039 0.000 1.008 205 L CA -1.071 53.697 54.840 -0.119 0.000 0.818 205 L CB 0.912 43.066 42.059 0.158 0.000 1.296 205 L HN 0.806 nan 8.230 nan 0.000 0.427 206 F N 1.087 120.825 119.950 -0.353 0.000 2.583 206 F HA -0.062 4.465 4.527 0.000 0.000 0.297 206 F C 1.443 177.091 175.800 -0.253 0.000 1.131 206 F CA 0.570 58.416 58.000 -0.256 0.000 1.467 206 F CB -0.374 38.555 39.000 -0.118 0.000 1.097 206 F HN 0.451 nan 8.300 nan 0.000 0.586 207 I N -2.057 118.236 120.570 -0.461 0.000 3.684 207 I HA 0.073 4.243 4.170 0.000 0.000 0.304 207 I C 0.703 176.658 176.117 -0.271 0.000 1.278 207 I CA 0.260 61.231 61.300 -0.549 0.000 1.272 207 I CB -0.490 37.133 38.000 -0.628 0.000 1.029 207 I HN -0.111 nan 8.210 nan 0.000 0.458 208 D N 1.978 122.278 120.400 -0.165 0.000 2.213 208 D HA 0.048 4.688 4.640 0.000 0.000 0.205 208 D C 0.861 177.102 176.300 -0.099 0.000 0.961 208 D CA 0.982 54.921 54.000 -0.102 0.000 0.853 208 D CB 0.186 40.947 40.800 -0.064 0.000 0.967 208 D HN 0.475 nan 8.370 nan 0.000 0.496 212 Q N 0.119 119.879 119.800 -0.067 0.000 2.124 212 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 212 Q C 1.841 177.803 176.000 -0.062 0.000 0.977 212 Q CA 2.116 57.882 55.803 -0.061 0.000 0.850 212 Q CB -0.237 28.474 28.738 -0.046 0.000 0.901 212 Q HN 0.635 nan 8.270 nan 0.000 0.429 213 V N 1.361 121.240 119.914 -0.058 0.000 2.270 213 V HA -0.238 3.882 4.120 0.000 0.000 0.245 213 V C 1.516 177.569 176.094 -0.068 0.000 1.043 213 V CA 2.247 64.514 62.300 -0.054 0.000 1.014 213 V CB -0.488 31.308 31.823 -0.045 0.000 0.645 213 V HN 0.372 nan 8.190 nan 0.000 0.447 214 D N -0.838 119.510 120.400 -0.085 0.000 2.269 214 D HA -0.073 4.567 4.640 0.000 0.000 0.208 214 D C 2.165 178.381 176.300 -0.141 0.000 0.963 214 D CA 0.498 54.433 54.000 -0.108 0.000 0.864 214 D CB -0.158 40.569 40.800 -0.121 0.000 0.936 214 D HN 0.133 nan 8.370 nan 0.000 0.505 215 K N 0.955 121.269 120.400 -0.143 0.000 2.025 215 K HA -0.071 4.249 4.320 0.000 0.000 0.207 215 K C 1.871 178.402 176.600 -0.115 0.000 1.049 215 K CA 0.825 57.016 56.287 -0.159 0.000 0.933 215 K CB -0.151 32.263 32.500 -0.144 0.000 0.714 215 K HN 0.110 nan 8.250 nan 0.000 0.438 216 K N 0.808 121.158 120.400 -0.084 0.000 2.025 216 K HA -0.114 4.206 4.320 0.000 0.000 0.207 216 K C 1.911 178.479 176.600 -0.055 0.000 1.049 216 K CA 1.149 57.400 56.287 -0.060 0.000 0.933 216 K CB -0.044 32.428 32.500 -0.046 0.000 0.714 216 K HN -0.150 nan 8.250 nan 0.000 0.438 217 K N 0.931 121.296 120.400 -0.058 0.000 2.442 217 K HA -0.088 4.232 4.320 0.000 0.000 0.199 217 K C 1.155 177.724 176.600 -0.051 0.000 1.044 217 K CA 0.746 57.004 56.287 -0.049 0.000 0.941 217 K CB 0.145 32.615 32.500 -0.050 0.000 0.759 217 K HN 0.104 nan 8.250 nan 0.000 0.472 218 V N -0.219 119.652 119.914 -0.072 0.000 3.346 218 V HA 0.084 4.204 4.120 0.000 0.000 0.309 218 V C 1.788 177.845 176.094 -0.061 0.000 1.457 218 V CA -0.071 62.186 62.300 -0.073 0.000 1.069 218 V CB 0.027 31.780 31.823 -0.117 0.000 0.944 218 V HN 0.174 nan 8.190 nan 0.000 0.449 219 R N 1.472 121.941 120.500 -0.051 0.000 2.080 219 R HA -0.110 4.230 4.340 0.000 0.000 0.236 219 R C -0.428 175.873 176.300 0.002 0.000 1.137 219 R CA 2.423 58.506 56.100 -0.029 0.000 0.943 219 R CB -0.994 29.292 30.300 -0.024 0.000 0.846 219 R HN 0.425 nan 8.270 nan 0.000 0.431 220 P HA -0.231 nan 4.420 nan 0.000 0.216 220 P C 0.439 177.763 177.300 0.041 0.000 1.157 220 P CA 1.764 64.877 63.100 0.023 0.000 0.880 220 P CB -0.078 31.632 31.700 0.017 0.000 0.791 221 K N -1.141 119.280 120.400 0.035 0.000 2.002 221 K HA -0.126 4.194 4.320 0.000 0.000 0.209 221 K C 2.042 178.694 176.600 0.087 0.000 1.048 221 K CA 1.114 57.436 56.287 0.058 0.000 0.930 221 K CB -0.938 31.589 32.500 0.044 0.000 0.714 221 K HN 0.028 nan 8.250 nan 0.000 0.438 222 L N 2.244 123.501 121.223 0.057 0.000 2.079 222 L HA -0.189 4.151 4.340 0.000 0.000 0.210 222 L C 1.848 178.826 176.870 0.181 0.000 1.081 222 L CA 1.610 56.499 54.840 0.082 0.000 0.752 222 L CB -0.996 41.035 42.059 -0.047 0.000 0.896 222 L HN 0.239 nan 8.230 nan 0.000 0.433 223 N N -0.512 118.261 118.700 0.122 0.000 2.142 223 N HA -0.173 4.567 4.740 0.000 0.000 0.186 223 N C 1.737 177.321 175.510 0.122 0.000 1.023 223 N CA 1.037 54.159 53.050 0.121 0.000 0.852 223 N CB -0.032 38.500 38.487 0.075 0.000 0.998 223 N HN 0.465 nan 8.380 nan 0.000 0.424 224 E N 0.365 120.631 120.200 0.110 0.000 2.130 224 E HA -0.159 4.191 4.350 0.000 0.000 0.196 224 E C 1.638 178.326 176.600 0.147 0.000 0.998 224 E CA 0.748 57.216 56.400 0.112 0.000 0.806 224 E CB 0.005 29.767 29.700 0.103 0.000 0.738 224 E HN 0.111 nan 8.360 nan 0.000 0.459 225 L N 0.265 121.596 121.223 0.180 0.000 2.291 225 L HA -0.116 4.225 4.340 0.000 0.000 0.214 225 L C 1.953 178.943 176.870 0.202 0.000 1.120 225 L CA 1.152 56.118 54.840 0.209 0.000 0.799 225 L CB -0.150 42.075 42.059 0.276 0.000 0.925 225 L HN 0.159 nan 8.230 nan 0.000 0.446 226 I N -1.215 119.466 120.570 0.185 0.000 2.286 226 I HA -0.235 3.935 4.170 0.000 0.000 0.245 226 I C 2.447 178.645 176.117 0.136 0.000 1.104 226 I CA 0.818 62.189 61.300 0.117 0.000 1.397 226 I CB -0.262 37.792 38.000 0.091 0.000 1.072 226 I HN 0.182 nan 8.210 nan 0.000 0.417 227 R N 0.743 121.311 120.500 0.113 0.000 2.073 227 R HA -0.181 4.159 4.340 0.000 0.000 0.234 227 R C 1.856 178.249 176.300 0.154 0.000 1.134 227 R CA 1.894 58.036 56.100 0.070 0.000 0.952 227 R CB -0.783 29.519 30.300 0.004 0.000 0.850 227 R HN 0.270 nan 8.270 nan 0.000 0.433 228 D N 0.285 120.827 120.400 0.236 0.000 2.160 228 D HA -0.250 4.390 4.640 0.000 0.000 0.189 228 D C 1.689 178.112 176.300 0.205 0.000 1.003 228 D CA 1.591 55.773 54.000 0.304 0.000 0.846 228 D CB -0.316 40.600 40.800 0.194 0.000 0.949 228 D HN 0.232 nan 8.370 nan 0.000 0.446 229 Y N 1.049 121.371 120.300 0.036 0.000 2.256 229 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 229 Y C 1.604 177.461 175.900 -0.070 0.000 1.155 229 Y CA 1.257 59.333 58.100 -0.040 0.000 1.203 229 Y CB 0.170 38.583 38.460 -0.078 0.000 0.980 229 Y HN -0.169 nan 8.280 nan 0.000 0.530 230 K N 0.421 120.852 120.400 0.051 0.000 2.515 230 K HA 0.017 4.338 4.320 0.000 0.000 0.196 230 K C 1.668 178.201 176.600 -0.111 0.000 1.038 230 K CA 0.821 57.079 56.287 -0.048 0.000 0.967 230 K CB -0.563 31.953 32.500 0.026 0.000 0.780 230 K HN 0.418 nan 8.250 nan 0.000 0.483 231 A N 0.840 123.623 122.820 -0.061 0.000 2.261 231 A HA 0.003 4.323 4.320 0.000 0.000 0.208 231 A C 1.745 179.207 177.584 -0.204 0.000 1.223 231 A CA 0.640 52.651 52.037 -0.044 0.000 0.833 231 A CB -0.491 18.551 19.000 0.070 0.000 0.830 231 A HN 0.173 nan 8.150 nan 0.000 0.483 232 T N 0.044 114.335 114.554 -0.439 0.000 2.857 232 T HA -0.062 4.288 4.350 0.000 0.000 0.266 232 T C 0.841 175.298 174.700 -0.405 0.000 1.048 232 T CA 1.299 63.053 62.100 -0.576 0.000 1.139 232 T CB -0.274 67.965 68.868 -1.048 0.000 0.874 232 T HN 0.684 nan 8.240 nan 0.000 0.455 233 H N 0.887 119.881 119.070 -0.127 0.000 2.505 233 H HA 0.430 4.986 4.556 0.000 0.000 0.260 233 H C 0.398 175.692 175.328 -0.057 0.000 1.232 233 H CA -0.532 55.468 56.048 -0.079 0.000 0.991 233 H CB -0.291 29.431 29.762 -0.066 0.000 1.729 233 H HN 0.272 nan 8.280 nan 0.000 0.561 234 S N -0.083 115.618 115.700 0.003 0.000 2.835 234 S HA 0.170 4.640 4.470 0.000 0.000 0.194 234 S C 0.604 175.205 174.600 0.002 0.000 1.364 234 S CA -0.701 57.500 58.200 0.002 0.000 1.167 234 S CB 0.174 63.378 63.200 0.007 0.000 1.223 234 S HN 0.307 nan 8.310 nan 0.000 0.512 235 E N 1.387 121.592 120.200 0.008 0.000 2.371 235 E HA -0.019 4.331 4.350 0.000 0.000 0.194 235 E C 0.864 177.461 176.600 -0.004 0.000 1.012 235 E CA 0.292 56.692 56.400 0.001 0.000 0.860 235 E CB 0.168 29.870 29.700 0.003 0.000 0.811 235 E HN 0.946 nan 8.360 nan 0.000 0.502 236 E N 1.309 121.504 120.200 -0.007 0.000 2.351 236 E HA 0.120 4.470 4.350 0.000 0.000 0.255 236 E C -1.989 174.589 176.600 -0.038 0.000 1.188 236 E CA -1.673 54.715 56.400 -0.018 0.000 0.940 236 E CB 0.489 30.178 29.700 -0.018 0.000 1.094 236 E HN -0.188 nan 8.360 nan 0.000 0.474 237 P HA 0.208 nan 4.420 nan 0.000 0.268 237 P C 0.299 177.475 177.300 -0.207 0.000 1.329 237 P CA 0.105 63.151 63.100 -0.090 0.000 0.899 237 P CB 0.179 31.857 31.700 -0.037 0.000 1.378 238 L N -0.274 120.846 121.223 -0.171 0.000 2.627 238 L HA 0.185 4.525 4.340 0.000 0.000 0.232 238 L C 0.229 176.923 176.870 -0.293 0.000 1.150 238 L CA 0.356 55.075 54.840 -0.202 0.000 0.917 238 L CB -0.416 41.596 42.059 -0.079 0.000 1.104 238 L HN -0.071 nan 8.230 nan 0.000 0.445 239 E N 0.033 120.003 120.200 -0.384 0.000 2.244 239 E HA 0.396 4.746 4.350 0.000 0.000 0.260 239 E C -0.832 175.469 176.600 -0.499 0.000 0.884 239 E CA -0.414 55.774 56.400 -0.354 0.000 0.777 239 E CB 1.634 31.231 29.700 -0.172 0.000 1.197 239 E HN 0.156 nan 8.360 nan 0.000 0.416 240 H N 1.733 120.651 119.070 -0.254 0.000 2.525 240 H HA 0.522 5.078 4.556 0.000 0.000 0.340 240 H C 0.173 175.171 175.328 -0.549 0.000 1.168 240 H CA -0.302 55.593 56.048 -0.255 0.000 1.247 240 H CB 1.762 31.457 29.762 -0.112 0.000 1.568 240 H HN 0.515 nan 8.280 nan 0.000 0.536 241 H N 0.000 119.157 119.070 0.144 0.000 2.539 241 H HA 0.000 4.556 4.556 0.000 0.000 0.296 241 H CA 0.000 56.098 56.048 0.083 0.000 1.023 241 H CB 0.000 29.792 29.762 0.050 0.000 1.292 241 H HN 0.000 nan 8.280 nan 0.000 0.496