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 1s59_1_C DATA FIRST_RESID 83 DATA SEQUENCE VEETYIMVKP DGIQRGLVGE IISRFEKKGF KLIGLKMFQC PKELAEEHYK DATA SEQUENCE DLSAKSFFPN LIEYITSGPV VCMAWEGVGV VASARKLIGK TDPLQAEPGT DATA SEQUENCE IRGDLAVQTG RNIVHGSDSP ENGKREIGLW FKEGELCKWD SALATWLRE 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.082 176.094 -0.019 0.000 1.182 83 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 83 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 84 E N 3.360 123.552 120.200 -0.014 0.000 2.502 84 E HA 0.150 4.500 4.350 0.001 0.000 0.261 84 E C -0.436 176.143 176.600 -0.035 0.000 0.974 84 E CA 0.426 56.813 56.400 -0.021 0.000 0.936 84 E CB 0.670 30.357 29.700 -0.021 0.000 0.926 84 E HN 0.698 nan 8.360 nan 0.000 0.459 85 E N 2.280 122.461 120.200 -0.031 0.000 2.369 85 E HA 0.427 4.778 4.350 0.001 0.000 0.270 85 E C -0.944 175.644 176.600 -0.020 0.000 0.909 85 E CA -0.934 55.447 56.400 -0.030 0.000 0.775 85 E CB 2.270 31.961 29.700 -0.015 0.000 1.270 85 E HN 0.382 nan 8.360 nan 0.000 0.445 86 T N 0.273 114.817 114.554 -0.017 0.000 2.883 86 T HA 0.334 4.685 4.350 0.001 0.000 0.301 86 T C -2.023 172.736 174.700 0.098 0.000 1.158 86 T CA -0.577 61.527 62.100 0.006 0.000 1.007 86 T CB 0.858 69.654 68.868 -0.118 0.000 1.186 86 T HN 0.458 nan 8.240 nan 0.000 0.499 87 Y N 4.329 124.653 120.300 0.039 0.000 2.341 87 Y HA 0.714 5.265 4.550 0.001 0.000 0.340 87 Y C -0.825 175.096 175.900 0.036 0.000 0.997 87 Y CA -0.963 57.197 58.100 0.100 0.000 1.149 87 Y CB 0.343 38.905 38.460 0.170 0.000 1.171 87 Y HN 0.530 nan 8.280 nan 0.000 0.494 88 I N 7.894 128.108 120.570 -0.594 0.000 2.569 88 I HA 0.493 4.664 4.170 0.001 0.000 0.296 88 I C -0.682 175.020 176.117 -0.693 0.000 1.028 88 I CA -0.954 60.042 61.300 -0.506 0.000 1.082 88 I CB 2.071 39.849 38.000 -0.370 0.000 1.264 88 I HN 0.674 nan 8.210 nan 0.000 0.429 89 M N 5.700 125.042 119.600 -0.430 0.000 2.433 89 M HA 0.509 4.990 4.480 0.001 0.000 0.290 89 M C -2.000 174.242 176.300 -0.095 0.000 1.173 89 M CA -0.653 54.431 55.300 -0.359 0.000 0.905 89 M CB 2.339 34.623 32.600 -0.527 0.000 1.692 89 M HN 0.271 nan 8.290 nan 0.000 0.462 90 V N 4.587 124.471 119.914 -0.050 0.000 2.385 90 V HA 0.319 4.440 4.120 0.001 0.000 0.269 90 V C 0.079 176.172 176.094 -0.001 0.000 1.043 90 V CA -0.608 61.702 62.300 0.018 0.000 0.906 90 V CB 0.946 32.797 31.823 0.046 0.000 0.995 90 V HN 0.814 nan 8.190 nan 0.000 0.467 91 K N 6.426 126.842 120.400 0.027 0.000 2.234 91 K HA 0.192 4.512 4.320 0.001 0.000 0.251 91 K C -1.552 175.040 176.600 -0.013 0.000 1.011 91 K CA -1.344 54.931 56.287 -0.021 0.000 0.889 91 K CB -0.003 32.538 32.500 0.069 0.000 1.011 91 K HN 0.241 nan 8.250 nan 0.000 0.505 92 P HA -0.183 nan 4.420 nan 0.000 0.216 92 P C 0.243 177.589 177.300 0.075 0.000 1.150 92 P CA 1.361 64.453 63.100 -0.014 0.000 0.837 92 P CB 0.090 31.749 31.700 -0.068 0.000 0.786 93 D N -1.038 119.463 120.400 0.169 0.000 2.218 93 D HA -0.103 4.538 4.640 0.001 0.000 0.204 93 D C 2.108 178.468 176.300 0.100 0.000 0.976 93 D CA 1.525 55.623 54.000 0.162 0.000 0.853 93 D CB -1.421 39.509 40.800 0.216 0.000 0.939 93 D HN 0.149 nan 8.370 nan 0.000 0.481 94 G N 0.895 109.750 108.800 0.092 0.000 2.404 94 G HA2 -0.171 3.790 3.960 0.001 0.000 0.215 94 G HA3 -0.171 3.790 3.960 0.001 0.000 0.215 94 G C 1.673 176.605 174.900 0.054 0.000 1.174 94 G CA 0.792 45.933 45.100 0.067 0.000 0.780 94 G HN 0.216 nan 8.290 nan 0.000 0.537 95 I N 0.746 121.346 120.570 0.049 0.000 2.142 95 I HA -0.158 4.013 4.170 0.001 0.000 0.240 95 I C 2.869 179.010 176.117 0.039 0.000 1.078 95 I CA 1.013 62.339 61.300 0.042 0.000 1.343 95 I CB -0.477 37.544 38.000 0.036 0.000 1.046 95 I HN 0.106 nan 8.210 nan 0.000 0.405 96 Q N 0.363 120.188 119.800 0.043 0.000 2.197 96 Q HA -0.171 4.170 4.340 0.001 0.000 0.207 96 Q C 2.023 178.043 176.000 0.034 0.000 0.984 96 Q CA 1.354 57.180 55.803 0.038 0.000 0.869 96 Q CB -0.285 28.480 28.738 0.046 0.000 0.906 96 Q HN 0.551 nan 8.270 nan 0.000 0.426 97 R N -0.729 119.794 120.500 0.037 0.000 2.359 97 R HA 0.147 4.488 4.340 0.001 0.000 0.231 97 R C 0.602 176.918 176.300 0.027 0.000 0.913 97 R CA 0.484 56.602 56.100 0.030 0.000 1.075 97 R CB 0.470 30.789 30.300 0.032 0.000 1.087 97 R HN 0.263 nan 8.270 nan 0.000 0.515 98 G N 1.835 110.653 108.800 0.029 0.000 2.314 98 G HA2 -0.236 3.725 3.960 0.001 0.000 0.292 98 G HA3 -0.236 3.725 3.960 0.001 0.000 0.292 98 G C 0.339 175.256 174.900 0.028 0.000 1.059 98 G CA -0.056 45.061 45.100 0.028 0.000 0.982 98 G HN 0.331 nan 8.290 nan 0.000 0.505 99 L N -0.665 120.578 121.223 0.034 0.000 2.766 99 L HA 0.126 4.467 4.340 0.001 0.000 0.242 99 L C 2.562 179.460 176.870 0.045 0.000 1.136 99 L CA -0.075 54.784 54.840 0.033 0.000 0.933 99 L CB 0.180 42.258 42.059 0.031 0.000 1.241 99 L HN 0.252 nan 8.230 nan 0.000 0.522 100 V N 1.045 120.991 119.914 0.054 0.000 2.231 100 V HA -0.280 3.841 4.120 0.001 0.000 0.248 100 V C 2.631 178.777 176.094 0.087 0.000 1.054 100 V CA 2.529 64.874 62.300 0.074 0.000 1.015 100 V CB -1.121 30.743 31.823 0.069 0.000 0.638 100 V HN 0.586 nan 8.190 nan 0.000 0.444 101 G N -0.986 107.856 108.800 0.070 0.000 2.422 101 G HA2 -0.308 3.652 3.960 0.001 0.000 0.218 101 G HA3 -0.308 3.652 3.960 0.001 0.000 0.218 101 G C 1.542 176.481 174.900 0.065 0.000 1.146 101 G CA 1.016 46.160 45.100 0.073 0.000 0.769 101 G HN 0.628 nan 8.290 nan 0.000 0.547 102 E N -0.019 120.205 120.200 0.040 0.000 2.106 102 E HA -0.023 4.327 4.350 0.001 0.000 0.192 102 E C 2.390 178.984 176.600 -0.011 0.000 0.984 102 E CA 0.525 56.932 56.400 0.011 0.000 0.806 102 E CB -0.192 29.507 29.700 -0.002 0.000 0.750 102 E HN 0.499 nan 8.360 nan 0.000 0.458 103 I N 0.672 121.249 120.570 0.012 0.000 2.353 103 I HA -0.212 3.959 4.170 0.001 0.000 0.248 103 I C 2.249 178.395 176.117 0.049 0.000 1.119 103 I CA 0.747 62.037 61.300 -0.018 0.000 1.417 103 I CB -0.143 37.889 38.000 0.054 0.000 1.078 103 I HN 0.226 nan 8.210 nan 0.000 0.421 104 I N 0.041 120.732 120.570 0.202 0.000 2.226 104 I HA -0.261 3.909 4.170 0.001 0.000 0.245 104 I C 2.619 178.914 176.117 0.297 0.000 1.100 104 I CA 1.137 62.684 61.300 0.411 0.000 1.374 104 I CB -0.315 37.920 38.000 0.392 0.000 1.057 104 I HN 0.124 nan 8.210 nan 0.000 0.413 105 S N 0.428 116.213 115.700 0.142 0.000 2.383 105 S HA -0.146 4.325 4.470 0.001 0.000 0.229 105 S C 2.038 176.630 174.600 -0.013 0.000 1.030 105 S CA 1.140 59.392 58.200 0.087 0.000 1.002 105 S CB -0.234 62.991 63.200 0.042 0.000 0.829 105 S HN 0.358 nan 8.310 nan 0.000 0.467 106 R N -0.279 120.122 120.500 -0.165 0.000 2.120 106 R HA -0.054 4.287 4.340 0.001 0.000 0.234 106 R C 1.498 177.554 176.300 -0.406 0.000 1.123 106 R CA 1.187 57.083 56.100 -0.341 0.000 0.975 106 R CB -0.368 29.603 30.300 -0.548 0.000 0.866 106 R HN 0.415 nan 8.270 nan 0.000 0.446 107 F N 0.468 120.278 119.950 -0.233 0.000 2.664 107 F HA 0.076 4.604 4.527 0.001 0.000 0.296 107 F C 2.059 177.772 175.800 -0.145 0.000 1.125 107 F CA 0.434 58.140 58.000 -0.489 0.000 1.444 107 F CB -0.027 38.023 39.000 -1.584 0.000 1.114 107 F HN -0.020 nan 8.300 nan 0.000 0.576 108 E N 0.271 120.632 120.200 0.268 0.000 2.086 108 E HA -0.104 4.247 4.350 0.001 0.000 0.190 108 E C 1.940 178.646 176.600 0.178 0.000 0.975 108 E CA 0.635 57.257 56.400 0.370 0.000 0.813 108 E CB 0.007 29.916 29.700 0.349 0.000 0.768 108 E HN 0.315 nan 8.360 nan 0.000 0.457 109 K N 0.863 121.313 120.400 0.083 0.000 2.211 109 K HA -0.143 4.177 4.320 0.001 0.000 0.203 109 K C 2.046 178.635 176.600 -0.019 0.000 1.050 109 K CA 0.852 57.153 56.287 0.022 0.000 0.945 109 K CB 0.016 32.510 32.500 -0.011 0.000 0.732 109 K HN -0.148 nan 8.250 nan 0.000 0.451 110 K N 0.147 120.526 120.400 -0.035 0.000 2.148 110 K HA -0.112 4.208 4.320 0.001 0.000 0.204 110 K C 1.090 177.551 176.600 -0.231 0.000 1.050 110 K CA 1.791 58.012 56.287 -0.111 0.000 0.942 110 K CB 0.067 32.540 32.500 -0.045 0.000 0.724 110 K HN 0.259 nan 8.250 nan 0.000 0.446 111 G N -1.931 106.777 108.800 -0.153 0.000 2.205 111 G HA2 -0.146 3.815 3.960 0.001 0.000 0.180 111 G HA3 -0.146 3.815 3.960 0.001 0.000 0.180 111 G C -0.153 174.657 174.900 -0.150 0.000 1.004 111 G CA -0.190 44.808 45.100 -0.170 0.000 0.670 111 G HN 0.116 nan 8.290 nan 0.000 0.496 112 F N 1.283 121.349 119.950 0.194 0.000 2.380 112 F HA 0.587 5.114 4.527 0.001 0.000 0.325 112 F C 0.949 177.018 175.800 0.448 0.000 1.136 112 F CA -0.581 57.579 58.000 0.267 0.000 1.171 112 F CB 0.969 40.106 39.000 0.228 0.000 1.230 112 F HN -0.080 nan 8.300 nan 0.000 0.554 113 K N 2.691 123.410 120.400 0.532 0.000 2.234 113 K HA 0.357 4.678 4.320 0.001 0.000 0.277 113 K C -1.200 175.459 176.600 0.099 0.000 1.038 113 K CA -0.856 55.574 56.287 0.238 0.000 0.888 113 K CB 0.826 33.220 32.500 -0.178 0.000 1.091 113 K HN 0.527 nan 8.250 nan 0.000 0.467 114 L N 7.361 128.508 121.223 -0.127 0.000 2.361 114 L HA 0.188 4.529 4.340 0.001 0.000 0.278 114 L C 0.395 177.188 176.870 -0.128 0.000 1.113 114 L CA 0.540 54.949 54.840 -0.719 0.000 0.849 114 L CB 0.432 41.969 42.059 -0.869 0.000 1.155 114 L HN 0.748 nan 8.230 nan 0.000 0.452 115 I N 1.434 121.851 120.570 -0.255 0.000 4.338 115 I HA 0.589 4.760 4.170 0.001 0.000 0.329 115 I C 0.532 176.493 176.117 -0.260 0.000 1.378 115 I CA -0.127 61.118 61.300 -0.092 0.000 1.170 115 I CB 0.541 38.477 38.000 -0.107 0.000 1.206 115 I HN 0.596 nan 8.210 nan 0.000 0.432 116 G N 2.257 110.811 108.800 -0.409 0.000 2.740 116 G HA2 0.670 4.630 3.960 0.001 0.000 0.296 116 G HA3 0.670 4.630 3.960 0.001 0.000 0.296 116 G C -2.032 172.737 174.900 -0.217 0.000 1.439 116 G CA -0.451 44.313 45.100 -0.560 0.000 1.066 116 G HN 0.076 nan 8.290 nan 0.000 0.527 117 L N 1.482 122.734 121.223 0.049 0.000 2.591 117 L HA 0.880 5.220 4.340 0.001 0.000 0.257 117 L C -1.354 175.654 176.870 0.229 0.000 0.935 117 L CA -0.650 54.290 54.840 0.167 0.000 0.873 117 L CB 2.201 44.266 42.059 0.011 0.000 1.397 117 L HN 0.897 nan 8.230 nan 0.000 0.414 118 K N 3.808 124.330 120.400 0.202 0.000 2.688 118 K HA 0.373 4.693 4.320 0.001 0.000 0.270 118 K C -1.645 175.044 176.600 0.147 0.000 1.013 118 K CA -0.778 55.606 56.287 0.162 0.000 0.924 118 K CB 0.948 33.556 32.500 0.181 0.000 1.378 118 K HN 0.658 nan 8.250 nan 0.000 0.402 119 M N 3.815 123.499 119.600 0.141 0.000 2.200 119 M HA 0.450 4.931 4.480 0.001 0.000 0.355 119 M C -1.604 174.838 176.300 0.236 0.000 1.283 119 M CA -0.156 55.230 55.300 0.143 0.000 1.124 119 M CB 0.406 33.063 32.600 0.095 0.000 1.625 119 M HN 0.688 nan 8.290 nan 0.000 0.463 120 F N 3.593 123.560 119.950 0.027 0.000 2.578 120 F HA 0.382 4.909 4.527 0.001 0.000 0.311 120 F C -0.983 174.843 175.800 0.043 0.000 1.094 120 F CA -0.660 57.364 58.000 0.038 0.000 0.923 120 F CB 1.702 40.739 39.000 0.062 0.000 1.230 120 F HN 0.523 nan 8.300 nan 0.000 0.450 121 Q N 5.069 124.528 119.800 -0.568 0.000 2.360 121 Q HA 0.287 4.628 4.340 0.001 0.000 0.254 121 Q C -1.015 174.589 176.000 -0.660 0.000 0.975 121 Q CA -0.158 55.389 55.803 -0.427 0.000 0.912 121 Q CB 0.611 29.150 28.738 -0.332 0.000 1.212 121 Q HN 0.755 nan 8.270 nan 0.000 0.452 122 C N 8.392 127.558 119.300 -0.223 0.000 2.576 122 C HA 0.577 5.037 4.460 0.001 0.000 0.401 122 C C -2.092 172.832 174.990 -0.111 0.000 1.314 122 C CA -1.491 57.492 59.018 -0.059 0.000 1.855 122 C CB -0.097 27.795 27.740 0.253 0.000 2.537 122 C HN 0.737 nan 8.230 nan 0.000 0.578 123 P HA 0.153 nan 4.420 nan 0.000 0.278 123 P C 0.212 177.471 177.300 -0.068 0.000 1.238 123 P CA -0.169 62.870 63.100 -0.101 0.000 0.794 123 P CB 0.821 32.462 31.700 -0.098 0.000 0.955 124 K N 1.990 122.360 120.400 -0.050 0.000 2.089 124 K HA -0.241 4.079 4.320 0.001 0.000 0.210 124 K C 1.370 177.957 176.600 -0.022 0.000 1.048 124 K CA 1.984 58.253 56.287 -0.030 0.000 0.926 124 K CB -0.054 32.431 32.500 -0.025 0.000 0.714 124 K HN 0.288 nan 8.250 nan 0.000 0.448 125 E N 0.855 121.035 120.200 -0.033 0.000 2.058 125 E HA -0.202 4.149 4.350 0.001 0.000 0.194 125 E C 1.790 178.353 176.600 -0.060 0.000 0.997 125 E CA 1.144 57.526 56.400 -0.029 0.000 0.801 125 E CB -0.342 29.334 29.700 -0.039 0.000 0.746 125 E HN 0.244 nan 8.360 nan 0.000 0.450 126 L N 0.495 121.641 121.223 -0.129 0.000 2.131 126 L HA -0.006 4.335 4.340 0.001 0.000 0.210 126 L C 1.984 178.700 176.870 -0.256 0.000 1.092 126 L CA 1.988 56.667 54.840 -0.269 0.000 0.759 126 L CB -0.941 40.880 42.059 -0.398 0.000 0.903 126 L HN 0.110 nan 8.230 nan 0.000 0.435 127 A N -0.955 121.799 122.820 -0.110 0.000 1.969 127 A HA -0.196 4.124 4.320 0.001 0.000 0.218 127 A C 2.199 179.886 177.584 0.173 0.000 1.169 127 A CA 1.662 53.729 52.037 0.050 0.000 0.635 127 A CB -0.483 18.572 19.000 0.092 0.000 0.810 127 A HN 0.579 nan 8.150 nan 0.000 0.445 128 E N -0.593 119.690 120.200 0.138 0.000 2.072 128 E HA -0.130 4.221 4.350 0.001 0.000 0.190 128 E C 2.074 178.803 176.600 0.215 0.000 0.982 128 E CA 0.894 57.462 56.400 0.281 0.000 0.803 128 E CB -0.049 29.799 29.700 0.246 0.000 0.755 128 E HN 0.450 nan 8.360 nan 0.000 0.453 129 E N 0.138 120.380 120.200 0.069 0.000 2.058 129 E HA -0.233 4.118 4.350 0.001 0.000 0.194 129 E C 1.951 178.566 176.600 0.024 0.000 0.997 129 E CA 1.258 57.667 56.400 0.014 0.000 0.801 129 E CB -0.403 29.256 29.700 -0.069 0.000 0.746 129 E HN 0.334 nan 8.360 nan 0.000 0.450 130 H N -0.289 118.707 119.070 -0.122 0.000 2.252 130 H HA -0.189 4.367 4.556 0.001 0.000 0.292 130 H C 0.548 175.798 175.328 -0.130 0.000 1.082 130 H CA 1.886 57.824 56.048 -0.183 0.000 1.229 130 H CB -0.327 29.263 29.762 -0.286 0.000 1.353 130 H HN 0.114 nan 8.280 nan 0.000 0.488 131 Y N 1.019 121.466 120.300 0.244 0.000 2.976 131 Y HA 0.128 4.679 4.550 0.001 0.000 0.389 131 Y C 1.747 177.765 175.900 0.196 0.000 1.072 131 Y CA -0.060 58.182 58.100 0.237 0.000 1.809 131 Y CB -0.401 38.310 38.460 0.418 0.000 1.736 131 Y HN 0.234 nan 8.280 nan 0.000 0.471 132 K N 0.642 121.141 120.400 0.164 0.000 2.057 132 K HA -0.177 4.144 4.320 0.001 0.000 0.207 132 K C 1.149 177.737 176.600 -0.021 0.000 1.049 132 K CA 2.106 58.418 56.287 0.042 0.000 0.931 132 K CB 0.088 32.592 32.500 0.006 0.000 0.714 132 K HN 0.233 nan 8.250 nan 0.000 0.440 133 D N 0.262 120.683 120.400 0.035 0.000 2.218 133 D HA -0.131 4.510 4.640 0.001 0.000 0.204 133 D C 1.078 177.374 176.300 -0.006 0.000 0.976 133 D CA 1.048 55.060 54.000 0.019 0.000 0.853 133 D CB 0.036 40.875 40.800 0.064 0.000 0.939 133 D HN 0.292 nan 8.370 nan 0.000 0.481 134 L N 0.689 121.933 121.223 0.035 0.000 2.685 134 L HA 0.128 4.469 4.340 0.001 0.000 0.233 134 L C 1.991 178.644 176.870 -0.360 0.000 1.173 134 L CA -0.137 54.681 54.840 -0.035 0.000 0.961 134 L CB -0.075 42.104 42.059 0.199 0.000 1.217 134 L HN -0.068 nan 8.230 nan 0.000 0.478 135 S N 0.813 116.140 115.700 -0.622 0.000 2.353 135 S HA -0.221 4.250 4.470 0.001 0.000 0.222 135 S C 1.923 176.022 174.600 -0.835 0.000 1.035 135 S CA 1.077 58.495 58.200 -1.305 0.000 1.025 135 S CB -0.341 62.406 63.200 -0.756 0.000 0.902 135 S HN 0.379 nan 8.310 nan 0.000 0.440 136 A N 1.375 123.936 122.820 -0.432 0.000 2.259 136 A HA 0.252 4.573 4.320 0.001 0.000 0.208 136 A C 0.729 178.174 177.584 -0.232 0.000 1.201 136 A CA -0.115 51.764 52.037 -0.264 0.000 0.824 136 A CB -0.173 18.725 19.000 -0.170 0.000 0.838 136 A HN 0.288 nan 8.150 nan 0.000 0.485 137 K N 0.356 120.550 120.400 -0.342 0.000 2.168 137 K HA 0.175 4.496 4.320 0.001 0.000 0.258 137 K C 1.343 177.740 176.600 -0.339 0.000 1.010 137 K CA 0.569 56.591 56.287 -0.442 0.000 0.929 137 K CB 1.076 32.942 32.500 -1.057 0.000 0.998 137 K HN 0.338 nan 8.250 nan 0.000 0.479 138 S N 0.472 116.050 115.700 -0.204 0.000 2.461 138 S HA -0.101 4.370 4.470 0.001 0.000 0.228 138 S C 1.506 176.119 174.600 0.022 0.000 1.005 138 S CA 0.504 58.681 58.200 -0.040 0.000 0.942 138 S CB -0.462 62.764 63.200 0.043 0.000 0.776 138 S HN 0.604 nan 8.310 nan 0.000 0.514 139 F N -0.315 119.687 119.950 0.087 0.000 2.765 139 F HA 0.465 4.993 4.527 0.001 0.000 0.302 139 F C 1.382 177.238 175.800 0.093 0.000 1.111 139 F CA -1.468 56.569 58.000 0.062 0.000 1.359 139 F CB -0.724 38.292 39.000 0.027 0.000 1.097 139 F HN 0.119 nan 8.300 nan 0.000 0.577 140 F N 4.315 124.048 119.950 -0.363 0.000 2.043 140 F HA -0.059 4.468 4.527 0.001 0.000 0.297 140 F C -0.386 175.415 175.800 0.001 0.000 1.121 140 F CA 1.419 59.301 58.000 -0.197 0.000 1.199 140 F CB -1.780 37.079 39.000 -0.233 0.000 0.968 140 F HN -0.114 nan 8.300 nan 0.000 0.478 141 P HA -0.244 nan 4.420 nan 0.000 0.216 141 P C 0.976 178.219 177.300 -0.096 0.000 1.157 141 P CA 2.167 65.191 63.100 -0.128 0.000 0.880 141 P CB -0.421 31.288 31.700 0.016 0.000 0.791 142 N N 0.083 118.786 118.700 0.005 0.000 2.149 142 N HA -0.122 4.619 4.740 0.001 0.000 0.188 142 N C 2.050 177.599 175.510 0.065 0.000 1.019 142 N CA 0.754 53.828 53.050 0.041 0.000 0.857 142 N CB -0.899 37.630 38.487 0.069 0.000 0.997 142 N HN 0.207 nan 8.380 nan 0.000 0.426 143 L N 1.094 122.355 121.223 0.063 0.000 1.989 143 L HA -0.151 4.189 4.340 0.001 0.000 0.211 143 L C 1.992 178.891 176.870 0.047 0.000 1.071 143 L CA 1.177 56.080 54.840 0.104 0.000 0.749 143 L CB -0.197 41.900 42.059 0.062 0.000 0.890 143 L HN 0.027 nan 8.230 nan 0.000 0.431 144 I N 0.046 120.512 120.570 -0.173 0.000 2.286 144 I HA -0.257 3.913 4.170 0.001 0.000 0.248 144 I C 2.418 178.512 176.117 -0.037 0.000 1.115 144 I CA 1.279 62.488 61.300 -0.151 0.000 1.392 144 I CB -1.311 36.476 38.000 -0.356 0.000 1.065 144 I HN 0.300 nan 8.210 nan 0.000 0.418 145 E N -0.147 120.045 120.200 -0.013 0.000 2.208 145 E HA -0.195 4.156 4.350 0.001 0.000 0.193 145 E C 1.981 178.637 176.600 0.093 0.000 0.988 145 E CA 0.654 57.070 56.400 0.027 0.000 0.828 145 E CB -0.539 29.176 29.700 0.024 0.000 0.763 145 E HN 0.550 nan 8.360 nan 0.000 0.478 146 Y N 0.838 121.135 120.300 -0.005 0.000 2.133 146 Y HA -0.126 4.424 4.550 0.001 0.000 0.287 146 Y C 1.726 177.653 175.900 0.045 0.000 1.134 146 Y CA 1.194 59.303 58.100 0.017 0.000 1.133 146 Y CB -0.358 38.109 38.460 0.013 0.000 0.987 146 Y HN -0.059 nan 8.280 nan 0.000 0.502 147 I N 0.368 120.801 120.570 -0.228 0.000 2.530 147 I HA -0.236 3.935 4.170 0.001 0.000 0.257 147 I C 1.547 177.607 176.117 -0.096 0.000 1.179 147 I CA 1.793 62.941 61.300 -0.253 0.000 1.440 147 I CB -1.511 36.515 38.000 0.044 0.000 1.087 147 I HN 0.339 nan 8.210 nan 0.000 0.440 148 T N -0.282 114.245 114.554 -0.044 0.000 3.069 148 T HA 0.022 4.372 4.350 0.001 0.000 0.252 148 T C 1.795 176.479 174.700 -0.027 0.000 1.053 148 T CA 0.710 62.793 62.100 -0.029 0.000 0.964 148 T CB 0.063 68.918 68.868 -0.022 0.000 1.005 148 T HN 0.451 nan 8.240 nan 0.000 0.532 149 S N 0.719 116.410 115.700 -0.015 0.000 2.469 149 S HA 0.259 4.730 4.470 0.001 0.000 0.238 149 S C 1.113 175.715 174.600 0.003 0.000 0.998 149 S CA 0.386 58.596 58.200 0.016 0.000 0.957 149 S CB -0.028 63.218 63.200 0.076 0.000 0.764 149 S HN 0.589 nan 8.310 nan 0.000 0.514 150 G N 0.712 109.500 108.800 -0.020 0.000 2.523 150 G HA2 0.530 4.491 3.960 0.001 0.000 0.291 150 G HA3 0.530 4.491 3.960 0.001 0.000 0.291 150 G C -3.519 171.366 174.900 -0.025 0.000 1.450 150 G CA -1.155 43.935 45.100 -0.015 0.000 0.790 150 G HN 0.059 nan 8.290 nan 0.000 0.496 151 P HA 0.417 nan 4.420 nan 0.000 0.272 151 P C 0.133 177.444 177.300 0.018 0.000 1.230 151 P CA -0.049 63.048 63.100 -0.006 0.000 0.788 151 P CB 1.581 33.281 31.700 -0.000 0.000 0.949 152 V N -0.946 119.002 119.914 0.056 0.000 3.158 152 V HA 0.618 4.739 4.120 0.001 0.000 0.315 152 V C -0.526 175.608 176.094 0.067 0.000 1.148 152 V CA -1.030 61.295 62.300 0.041 0.000 1.042 152 V CB 1.908 33.740 31.823 0.016 0.000 1.101 152 V HN 0.230 nan 8.190 nan 0.000 0.448 153 V N 1.080 121.008 119.914 0.024 0.000 2.326 153 V HA 0.316 4.437 4.120 0.001 0.000 0.281 153 V C 0.004 176.081 176.094 -0.029 0.000 1.015 153 V CA -0.323 62.000 62.300 0.038 0.000 0.823 153 V CB 0.750 32.608 31.823 0.058 0.000 1.009 153 V HN 1.091 nan 8.190 nan 0.000 0.436 154 C N 7.263 126.545 119.300 -0.030 0.000 2.585 154 C HA 0.620 5.081 4.460 0.001 0.000 0.406 154 C C 0.375 175.444 174.990 0.132 0.000 1.312 154 C CA -0.424 58.524 59.018 -0.118 0.000 1.924 154 C CB -0.673 26.857 27.740 -0.351 0.000 2.578 154 C HN 0.788 nan 8.230 nan 0.000 0.580 155 M N 2.758 122.385 119.600 0.044 0.000 2.501 155 M HA 0.634 5.114 4.480 0.001 0.000 0.293 155 M C -0.598 175.797 176.300 0.158 0.000 1.192 155 M CA -0.278 55.123 55.300 0.169 0.000 0.886 155 M CB 2.088 34.789 32.600 0.168 0.000 1.710 155 M HN 0.640 nan 8.290 nan 0.000 0.457 156 A N 1.886 124.656 122.820 -0.083 0.000 2.353 156 A HA 0.801 5.121 4.320 0.001 0.000 0.299 156 A C -2.299 175.109 177.584 -0.292 0.000 1.089 156 A CA -0.423 51.543 52.037 -0.117 0.000 0.736 156 A CB 0.704 19.494 19.000 -0.351 0.000 1.195 156 A HN 0.838 nan 8.150 nan 0.000 0.447 157 W N 0.825 122.018 121.300 -0.178 0.000 2.666 157 W HA 0.651 5.311 4.660 0.001 0.000 0.334 157 W C 0.298 176.710 176.519 -0.179 0.000 1.051 157 W CA -0.257 56.981 57.345 -0.178 0.000 1.224 157 W CB 1.551 30.830 29.460 -0.303 0.000 1.405 157 W HN 0.768 nan 8.180 nan 0.000 0.513 158 E N 1.096 121.355 120.200 0.098 0.000 2.221 158 E HA 0.747 5.097 4.350 0.001 0.000 0.268 158 E C -0.282 176.385 176.600 0.113 0.000 0.933 158 E CA -0.852 55.562 56.400 0.023 0.000 0.809 158 E CB 1.840 31.509 29.700 -0.051 0.000 1.190 158 E HN 0.673 nan 8.360 nan 0.000 0.406 159 G N 0.961 109.808 108.800 0.078 0.000 2.312 159 G HA2 0.046 4.007 3.960 0.001 0.000 0.322 159 G HA3 0.046 4.007 3.960 0.001 0.000 0.322 159 G C -1.218 173.760 174.900 0.130 0.000 1.645 159 G CA -0.445 44.784 45.100 0.216 0.000 0.919 159 G HN 0.550 nan 8.290 nan 0.000 0.699 160 V N 2.674 122.669 119.914 0.135 0.000 2.585 160 V HA 0.524 4.644 4.120 0.001 0.000 0.296 160 V C 1.589 177.758 176.094 0.125 0.000 1.035 160 V CA 2.229 64.581 62.300 0.085 0.000 1.084 160 V CB 0.891 32.751 31.823 0.060 0.000 0.953 160 V HN 2.954 nan 8.190 nan 0.000 0.483 161 G N 3.884 112.716 108.800 0.053 0.000 2.179 161 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 161 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 161 G C 0.792 175.677 174.900 -0.026 0.000 0.977 161 G CA 0.881 46.011 45.100 0.050 0.000 0.641 161 G HN 1.546 nan 8.290 nan 0.000 0.533 162 V N 0.435 120.228 119.914 -0.201 0.000 2.287 162 V HA -0.203 3.917 4.120 0.001 0.000 0.248 162 V C 2.804 178.640 176.094 -0.431 0.000 1.053 162 V CA 3.068 64.951 62.300 -0.694 0.000 1.027 162 V CB -0.347 30.956 31.823 -0.868 0.000 0.646 162 V HN 0.490 nan 8.190 nan 0.000 0.447 163 V N 0.636 120.408 119.914 -0.237 0.000 2.252 163 V HA -0.304 3.817 4.120 0.001 0.000 0.249 163 V C 2.833 178.856 176.094 -0.117 0.000 1.056 163 V CA 2.556 64.762 62.300 -0.157 0.000 1.022 163 V CB -1.419 30.356 31.823 -0.079 0.000 0.641 163 V HN 0.681 nan 8.190 nan 0.000 0.445 164 A N -1.049 121.728 122.820 -0.071 0.000 1.898 164 A HA -0.214 4.107 4.320 0.001 0.000 0.216 164 A C 2.545 180.122 177.584 -0.011 0.000 1.181 164 A CA 2.132 54.153 52.037 -0.027 0.000 0.620 164 A CB -0.765 18.234 19.000 -0.001 0.000 0.819 164 A HN 0.485 nan 8.150 nan 0.000 0.442 165 S N -0.351 115.346 115.700 -0.005 0.000 2.368 165 S HA -0.050 4.420 4.470 0.001 0.000 0.225 165 S C 2.183 176.826 174.600 0.072 0.000 1.030 165 S CA 1.552 59.803 58.200 0.085 0.000 0.999 165 S CB -0.470 62.891 63.200 0.269 0.000 0.844 165 S HN 0.806 nan 8.310 nan 0.000 0.459 166 A N 2.228 125.017 122.820 -0.051 0.000 1.933 166 A HA -0.087 4.234 4.320 0.001 0.000 0.218 166 A C 2.267 179.873 177.584 0.037 0.000 1.175 166 A CA 1.185 53.220 52.037 -0.002 0.000 0.628 166 A CB -0.598 18.215 19.000 -0.310 0.000 0.814 166 A HN 0.515 nan 8.150 nan 0.000 0.444 167 R N -0.055 120.434 120.500 -0.018 0.000 2.080 167 R HA -0.152 4.188 4.340 0.001 0.000 0.236 167 R C 2.193 178.503 176.300 0.017 0.000 1.137 167 R CA 1.815 57.910 56.100 -0.008 0.000 0.943 167 R CB -0.528 29.765 30.300 -0.012 0.000 0.846 167 R HN 0.571 nan 8.270 nan 0.000 0.431 168 K N 0.665 121.081 120.400 0.026 0.000 1.978 168 K HA -0.105 4.216 4.320 0.001 0.000 0.214 168 K C 2.264 178.876 176.600 0.019 0.000 1.049 168 K CA 1.322 57.624 56.287 0.025 0.000 0.939 168 K CB -0.340 32.180 32.500 0.032 0.000 0.721 168 K HN 0.122 nan 8.250 nan 0.000 0.441 169 L N 0.911 122.155 121.223 0.036 0.000 2.137 169 L HA -0.245 4.096 4.340 0.001 0.000 0.213 169 L C 2.393 179.240 176.870 -0.038 0.000 1.085 169 L CA 1.339 56.166 54.840 -0.022 0.000 0.760 169 L CB -0.621 41.408 42.059 -0.050 0.000 0.893 169 L HN 0.286 nan 8.230 nan 0.000 0.434 170 I N -0.851 119.733 120.570 0.023 0.000 2.353 170 I HA -0.035 4.135 4.170 0.001 0.000 0.248 170 I C 1.286 177.407 176.117 0.006 0.000 1.119 170 I CA 0.724 62.038 61.300 0.022 0.000 1.417 170 I CB -0.444 37.584 38.000 0.045 0.000 1.078 170 I HN 0.432 nan 8.210 nan 0.000 0.421 171 G N 1.345 110.149 108.800 0.006 0.000 2.746 171 G HA2 -0.197 3.764 3.960 0.001 0.000 0.685 171 G HA3 -0.197 3.764 3.960 0.001 0.000 0.685 171 G C -0.387 174.520 174.900 0.011 0.000 1.350 171 G CA -0.829 44.273 45.100 0.004 0.000 0.837 171 G HN 0.195 nan 8.290 nan 0.000 0.564 172 K N 0.004 120.409 120.400 0.008 0.000 2.494 172 K HA 0.193 4.514 4.320 0.001 0.000 0.273 172 K C 1.964 178.572 176.600 0.014 0.000 0.970 172 K CA 0.613 56.907 56.287 0.011 0.000 0.963 172 K CB 0.149 32.652 32.500 0.005 0.000 0.913 172 K HN 0.574 nan 8.250 nan 0.000 0.502 173 T N 0.549 115.114 114.554 0.018 0.000 2.665 173 T HA -0.179 4.172 4.350 0.001 0.000 0.268 173 T C 0.628 175.324 174.700 -0.007 0.000 1.035 173 T CA 1.355 63.465 62.100 0.017 0.000 1.151 173 T CB -0.134 68.742 68.868 0.014 0.000 0.862 173 T HN 0.571 nan 8.240 nan 0.000 0.438 174 D N 1.666 122.055 120.400 -0.018 0.000 2.352 174 D HA 0.124 4.765 4.640 0.001 0.000 0.245 174 D C -1.853 174.436 176.300 -0.020 0.000 1.224 174 D CA -2.325 51.657 54.000 -0.030 0.000 0.879 174 D CB 1.572 42.353 40.800 -0.033 0.000 1.057 174 D HN 0.012 nan 8.370 nan 0.000 0.491 175 P HA -0.159 nan 4.420 nan 0.000 0.217 175 P C 1.606 178.897 177.300 -0.015 0.000 1.151 175 P CA 0.974 64.066 63.100 -0.014 0.000 0.849 175 P CB 0.215 31.906 31.700 -0.015 0.000 0.787 176 L N -1.446 119.765 121.223 -0.019 0.000 2.353 176 L HA -0.164 4.177 4.340 0.001 0.000 0.220 176 L C 2.214 179.075 176.870 -0.014 0.000 1.133 176 L CA 1.163 55.993 54.840 -0.017 0.000 0.798 176 L CB -0.577 41.470 42.059 -0.020 0.000 0.922 176 L HN 0.055 nan 8.230 nan 0.000 0.445 177 Q N -0.404 119.388 119.800 -0.013 0.000 2.392 177 Q HA 0.268 4.609 4.340 0.001 0.000 0.219 177 Q C 0.846 176.842 176.000 -0.007 0.000 0.895 177 Q CA 0.264 56.062 55.803 -0.010 0.000 0.929 177 Q CB 0.380 29.112 28.738 -0.009 0.000 1.077 177 Q HN 0.344 nan 8.270 nan 0.000 0.532 178 A N 2.291 125.106 122.820 -0.008 0.000 2.511 178 A HA 0.103 4.423 4.320 0.001 0.000 0.242 178 A C 0.322 177.901 177.584 -0.009 0.000 1.069 178 A CA -0.129 51.904 52.037 -0.006 0.000 0.763 178 A CB 0.287 19.284 19.000 -0.006 0.000 1.001 178 A HN -0.032 nan 8.150 nan 0.000 0.498 179 E N 1.917 122.112 120.200 -0.009 0.000 2.390 179 E HA 0.217 4.568 4.350 0.001 0.000 0.261 179 E C -2.340 174.250 176.600 -0.016 0.000 1.076 179 E CA -1.813 54.580 56.400 -0.011 0.000 0.905 179 E CB -0.335 29.359 29.700 -0.009 0.000 0.984 179 E HN 0.372 nan 8.360 nan 0.000 0.427 180 P HA 0.061 nan 4.420 nan 0.000 0.268 180 P C 0.699 177.984 177.300 -0.024 0.000 1.205 180 P CA 1.016 64.104 63.100 -0.020 0.000 0.771 180 P CB 0.543 32.233 31.700 -0.017 0.000 0.858 181 G N 1.067 109.849 108.800 -0.032 0.000 2.313 181 G HA2 -0.191 3.770 3.960 0.001 0.000 0.215 181 G HA3 -0.191 3.770 3.960 0.001 0.000 0.215 181 G C 0.340 175.209 174.900 -0.053 0.000 1.023 181 G CA 0.212 45.289 45.100 -0.040 0.000 0.626 181 G HN 0.788 nan 8.290 nan 0.000 0.503 182 T N -0.337 114.190 114.554 -0.045 0.000 2.899 182 T HA 0.708 5.058 4.350 0.001 0.000 0.284 182 T C 1.758 176.422 174.700 -0.060 0.000 1.004 182 T CA -0.096 61.972 62.100 -0.052 0.000 1.043 182 T CB 1.656 70.506 68.868 -0.031 0.000 1.013 182 T HN 0.268 nan 8.240 nan 0.000 0.518 183 I N 0.480 121.004 120.570 -0.077 0.000 2.179 183 I HA -0.165 4.006 4.170 0.001 0.000 0.242 183 I C 3.044 179.142 176.117 -0.032 0.000 1.088 183 I CA 1.365 62.622 61.300 -0.071 0.000 1.357 183 I CB -0.367 37.581 38.000 -0.086 0.000 1.051 183 I HN 0.668 nan 8.210 nan 0.000 0.409 184 R N 0.582 121.072 120.500 -0.016 0.000 2.115 184 R HA -0.047 4.293 4.340 0.001 0.000 0.226 184 R C 2.397 178.691 176.300 -0.011 0.000 1.100 184 R CA 1.202 57.300 56.100 -0.004 0.000 0.980 184 R CB -0.532 29.772 30.300 0.007 0.000 0.875 184 R HN 0.438 nan 8.270 nan 0.000 0.445 185 G N 0.624 109.414 108.800 -0.017 0.000 2.443 185 G HA2 -0.193 3.768 3.960 0.001 0.000 0.219 185 G HA3 -0.193 3.768 3.960 0.001 0.000 0.219 185 G C 0.809 175.697 174.900 -0.020 0.000 1.131 185 G CA 0.683 45.773 45.100 -0.017 0.000 0.775 185 G HN 0.208 nan 8.290 nan 0.000 0.547 186 D N -0.216 120.169 120.400 -0.025 0.000 2.338 186 D HA 0.125 4.766 4.640 0.001 0.000 0.208 186 D C 1.993 178.281 176.300 -0.019 0.000 0.997 186 D CA 0.320 54.305 54.000 -0.025 0.000 0.880 186 D CB 0.481 41.261 40.800 -0.034 0.000 0.980 186 D HN 0.337 nan 8.370 nan 0.000 0.509 187 L N -0.399 120.814 121.223 -0.017 0.000 3.016 187 L HA 0.488 4.828 4.340 0.001 0.000 0.267 187 L C 0.418 177.287 176.870 -0.002 0.000 1.182 187 L CA -0.248 54.587 54.840 -0.009 0.000 0.997 187 L CB 0.896 42.950 42.059 -0.009 0.000 1.354 187 L HN -0.177 nan 8.230 nan 0.000 0.569 188 A N 0.185 123.003 122.820 -0.004 0.000 2.479 188 A HA 0.705 5.026 4.320 0.001 0.000 0.296 188 A C 0.324 177.902 177.584 -0.011 0.000 1.121 188 A CA 0.059 52.095 52.037 -0.002 0.000 0.743 188 A CB 1.928 20.931 19.000 0.005 0.000 1.323 188 A HN -0.056 nan 8.150 nan 0.000 0.415 189 V N -3.208 116.696 119.914 -0.017 0.000 3.480 189 V HA 0.360 4.481 4.120 0.001 0.000 0.263 189 V C 0.257 176.332 176.094 -0.033 0.000 1.442 189 V CA 0.581 62.868 62.300 -0.022 0.000 1.053 189 V CB -0.291 31.520 31.823 -0.020 0.000 0.846 189 V HN 0.810 nan 8.190 nan 0.000 0.440 190 Q N -0.297 119.476 119.800 -0.044 0.000 2.423 190 Q HA 0.391 4.732 4.340 0.001 0.000 0.278 190 Q C 0.380 176.332 176.000 -0.080 0.000 1.097 190 Q CA 0.131 55.895 55.803 -0.065 0.000 0.809 190 Q CB 2.608 31.300 28.738 -0.078 0.000 1.391 190 Q HN 0.259 nan 8.270 nan 0.000 0.428 191 T N 1.057 115.552 114.554 -0.098 0.000 2.788 191 T HA -0.097 4.254 4.350 0.001 0.000 0.268 191 T C 1.214 175.818 174.700 -0.159 0.000 1.044 191 T CA 1.608 63.638 62.100 -0.116 0.000 1.139 191 T CB -0.266 68.514 68.868 -0.147 0.000 0.867 191 T HN 0.801 nan 8.240 nan 0.000 0.454 192 G N 0.666 109.337 108.800 -0.215 0.000 2.848 192 G HA2 -0.035 3.926 3.960 0.001 0.000 0.208 192 G HA3 -0.035 3.926 3.960 0.001 0.000 0.208 192 G C 0.802 175.406 174.900 -0.494 0.000 1.152 192 G CA -0.067 44.834 45.100 -0.330 0.000 0.789 192 G HN 0.277 nan 8.290 nan 0.000 0.531 193 R N 0.557 120.895 120.500 -0.269 0.000 2.583 193 R HA 0.063 4.404 4.340 0.001 0.000 0.329 193 R C -0.122 176.177 176.300 -0.001 0.000 1.166 193 R CA -0.357 55.637 56.100 -0.177 0.000 1.264 193 R CB -0.387 29.833 30.300 -0.135 0.000 1.324 193 R HN 0.368 nan 8.270 nan 0.000 0.684 194 N N 1.351 120.078 118.700 0.045 0.000 2.416 194 N HA -0.026 4.714 4.740 0.001 0.000 0.215 194 N C 1.410 176.987 175.510 0.111 0.000 1.208 194 N CA 0.029 53.120 53.050 0.069 0.000 0.834 194 N CB -0.663 37.860 38.487 0.060 0.000 1.072 194 N HN 0.563 nan 8.380 nan 0.000 0.472 195 I N -5.245 115.411 120.570 0.142 0.000 3.538 195 I HA -0.389 3.781 4.170 0.001 0.000 0.191 195 I C -0.239 175.951 176.117 0.121 0.000 0.468 195 I CA 1.174 62.552 61.300 0.130 0.000 1.255 195 I CB -1.522 36.525 38.000 0.079 0.000 1.056 195 I HN 0.178 nan 8.210 nan 0.000 0.288 196 V N 0.197 120.190 119.914 0.131 0.000 3.147 196 V HA 0.744 4.864 4.120 0.001 0.000 0.306 196 V C -1.020 175.183 176.094 0.181 0.000 1.209 196 V CA -0.128 62.249 62.300 0.127 0.000 1.023 196 V CB 2.316 34.197 31.823 0.097 0.000 1.059 196 V HN 0.482 nan 8.190 nan 0.000 0.435 197 H N 1.903 121.006 119.070 0.056 0.000 2.865 197 H HA 0.878 5.435 4.556 0.001 0.000 0.372 197 H C -0.476 174.866 175.328 0.024 0.000 1.173 197 H CA 0.155 56.257 56.048 0.091 0.000 1.147 197 H CB 2.414 32.261 29.762 0.142 0.000 1.805 197 H HN 1.049 nan 8.280 nan 0.000 0.553 198 G N 1.415 109.596 108.800 -1.032 0.000 2.760 198 G HA2 0.386 4.346 3.960 0.001 0.000 0.296 198 G HA3 0.386 4.346 3.960 0.001 0.000 0.296 198 G C -1.198 173.327 174.900 -0.625 0.000 1.427 198 G CA -0.728 43.968 45.100 -0.673 0.000 1.109 198 G HN 0.686 nan 8.290 nan 0.000 0.553 199 S N 0.393 115.951 115.700 -0.237 0.000 2.558 199 S HA 0.092 4.563 4.470 0.001 0.000 0.287 199 S C 1.047 175.633 174.600 -0.025 0.000 1.321 199 S CA 0.736 58.949 58.200 0.021 0.000 1.048 199 S CB 0.929 64.193 63.200 0.106 0.000 0.844 199 S HN 0.799 nan 8.310 nan 0.000 0.512 200 D N -0.371 120.051 120.400 0.036 0.000 2.350 200 D HA 0.111 4.752 4.640 0.001 0.000 0.213 200 D C 0.453 176.764 176.300 0.019 0.000 1.031 200 D CA -0.013 54.001 54.000 0.024 0.000 0.861 200 D CB 0.027 40.859 40.800 0.053 0.000 0.926 200 D HN 0.396 nan 8.370 nan 0.000 0.520 201 S N -1.966 113.748 115.700 0.024 0.000 2.565 201 S HA 0.418 4.889 4.470 0.001 0.000 0.269 201 S C -2.427 172.184 174.600 0.018 0.000 1.153 201 S CA -1.113 57.097 58.200 0.017 0.000 0.835 201 S CB 2.067 65.281 63.200 0.022 0.000 1.122 201 S HN -0.234 nan 8.310 nan 0.000 0.462 202 P HA -0.128 nan 4.420 nan 0.000 0.216 202 P C 0.983 178.296 177.300 0.022 0.000 1.153 202 P CA 1.424 64.529 63.100 0.008 0.000 0.858 202 P CB 0.042 31.743 31.700 0.002 0.000 0.789 203 E N -0.791 119.423 120.200 0.023 0.000 2.274 203 E HA -0.058 4.293 4.350 0.001 0.000 0.194 203 E C 1.761 178.384 176.600 0.039 0.000 0.996 203 E CA 0.434 56.849 56.400 0.026 0.000 0.840 203 E CB -0.557 29.155 29.700 0.019 0.000 0.772 203 E HN 0.272 nan 8.360 nan 0.000 0.491 204 N N 0.190 118.918 118.700 0.047 0.000 2.446 204 N HA -0.034 4.707 4.740 0.001 0.000 0.179 204 N C 1.686 177.261 175.510 0.108 0.000 1.054 204 N CA 0.726 53.816 53.050 0.068 0.000 0.905 204 N CB 0.143 38.672 38.487 0.070 0.000 0.973 204 N HN 0.180 nan 8.380 nan 0.000 0.448 205 G N 1.158 110.014 108.800 0.094 0.000 2.404 205 G HA2 -0.181 3.780 3.960 0.001 0.000 0.214 205 G HA3 -0.181 3.780 3.960 0.001 0.000 0.214 205 G C 1.639 176.616 174.900 0.127 0.000 1.189 205 G CA 0.476 45.652 45.100 0.126 0.000 0.789 205 G HN 0.260 nan 8.290 nan 0.000 0.533 206 K N 0.029 120.476 120.400 0.079 0.000 2.063 206 K HA -0.086 4.234 4.320 0.001 0.000 0.208 206 K C 2.541 179.184 176.600 0.071 0.000 1.048 206 K CA 1.252 57.578 56.287 0.065 0.000 0.928 206 K CB -0.166 32.357 32.500 0.038 0.000 0.713 206 K HN 0.218 nan 8.250 nan 0.000 0.442 207 R N 1.594 122.133 120.500 0.064 0.000 2.096 207 R HA -0.155 4.186 4.340 0.001 0.000 0.235 207 R C 1.578 177.919 176.300 0.068 0.000 1.127 207 R CA 1.661 57.791 56.100 0.050 0.000 0.968 207 R CB 0.055 30.377 30.300 0.036 0.000 0.861 207 R HN 0.258 nan 8.270 nan 0.000 0.440 208 E N 0.086 120.357 120.200 0.117 0.000 2.158 208 E HA -0.087 4.264 4.350 0.001 0.000 0.191 208 E C 1.986 178.644 176.600 0.096 0.000 0.982 208 E CA 0.921 57.403 56.400 0.137 0.000 0.823 208 E CB 0.059 29.888 29.700 0.215 0.000 0.766 208 E HN 0.416 nan 8.360 nan 0.000 0.468 209 I N 0.797 121.477 120.570 0.183 0.000 2.439 209 I HA -0.120 4.051 4.170 0.001 0.000 0.251 209 I C 2.406 178.660 176.117 0.228 0.000 1.139 209 I CA 0.928 62.413 61.300 0.307 0.000 1.438 209 I CB -0.216 37.935 38.000 0.252 0.000 1.085 209 I HN 0.135 nan 8.210 nan 0.000 0.427 210 G N 0.488 109.356 108.800 0.113 0.000 2.484 210 G HA2 -0.167 3.794 3.960 0.001 0.000 0.218 210 G HA3 -0.167 3.794 3.960 0.001 0.000 0.218 210 G C 1.545 176.443 174.900 -0.004 0.000 1.130 210 G CA 0.243 45.378 45.100 0.058 0.000 0.784 210 G HN 0.191 nan 8.290 nan 0.000 0.543 211 L N -1.494 119.701 121.223 -0.046 0.000 2.249 211 L HA 0.364 4.705 4.340 0.001 0.000 0.207 211 L C 2.086 178.713 176.870 -0.406 0.000 1.090 211 L CA 0.907 55.615 54.840 -0.220 0.000 0.802 211 L CB -0.204 41.700 42.059 -0.258 0.000 0.947 211 L HN 0.365 nan 8.230 nan 0.000 0.453 212 W N -2.079 118.997 121.300 -0.374 0.000 2.704 212 W HA 0.183 4.844 4.660 0.001 0.000 0.266 212 W C 0.350 176.451 176.519 -0.697 0.000 1.266 212 W CA -0.255 56.720 57.345 -0.617 0.000 1.377 212 W CB 0.065 29.000 29.460 -0.875 0.000 1.082 212 W HN -0.199 nan 8.180 nan 0.000 0.608 213 F N 0.853 120.789 119.950 -0.024 0.000 2.480 213 F HA 0.398 4.926 4.527 0.001 0.000 0.329 213 F C 0.592 176.356 175.800 -0.059 0.000 1.091 213 F CA -1.287 56.683 58.000 -0.050 0.000 0.972 213 F CB 1.139 40.145 39.000 0.010 0.000 1.150 213 F HN -0.542 nan 8.300 nan 0.000 0.467 214 K N 1.074 121.557 120.400 0.139 0.000 2.318 214 K HA 0.186 4.506 4.320 0.001 0.000 0.243 214 K C 1.076 177.728 176.600 0.086 0.000 1.047 214 K CA -0.448 55.883 56.287 0.073 0.000 0.937 214 K CB 0.329 32.859 32.500 0.050 0.000 1.225 214 K HN 0.420 nan 8.250 nan 0.000 0.506 215 E N 0.383 120.613 120.200 0.049 0.000 1.998 215 E HA -0.190 4.160 4.350 0.001 0.000 0.221 215 E C 1.661 178.278 176.600 0.028 0.000 1.018 215 E CA 2.119 58.540 56.400 0.034 0.000 0.891 215 E CB -0.964 28.750 29.700 0.022 0.000 0.807 215 E HN 0.809 nan 8.360 nan 0.000 0.523 216 G N 0.807 109.623 108.800 0.026 0.000 3.210 216 G HA2 -0.092 3.868 3.960 0.001 0.000 0.220 216 G HA3 -0.092 3.868 3.960 0.001 0.000 0.220 216 G C 0.911 175.822 174.900 0.018 0.000 1.200 216 G CA -0.055 45.054 45.100 0.016 0.000 0.834 216 G HN 0.211 nan 8.290 nan 0.000 0.524 217 E N -0.384 119.842 120.200 0.042 0.000 2.347 217 E HA 0.061 4.411 4.350 0.001 0.000 0.196 217 E C 0.602 177.174 176.600 -0.046 0.000 1.008 217 E CA 0.010 56.448 56.400 0.063 0.000 0.852 217 E CB 0.172 30.002 29.700 0.217 0.000 0.783 217 E HN 0.392 nan 8.360 nan 0.000 0.505 218 L N 0.806 121.965 121.223 -0.106 0.000 2.371 218 L HA 0.176 4.517 4.340 0.001 0.000 0.272 218 L C -0.371 176.452 176.870 -0.078 0.000 1.124 218 L CA -0.618 54.112 54.840 -0.185 0.000 0.816 218 L CB 1.164 43.110 42.059 -0.188 0.000 1.129 218 L HN 0.044 nan 8.230 nan 0.000 0.448 219 C N 2.752 122.022 119.300 -0.050 0.000 2.322 219 C HA 0.402 4.863 4.460 0.001 0.000 0.324 219 C C -0.198 174.880 174.990 0.146 0.000 1.249 219 C CA -1.467 57.572 59.018 0.034 0.000 1.453 219 C CB 0.844 28.593 27.740 0.015 0.000 2.145 219 C HN 0.548 nan 8.230 nan 0.000 0.466 220 K N 3.857 124.325 120.400 0.112 0.000 2.234 220 K HA 0.527 4.847 4.320 0.001 0.000 0.282 220 K C -0.277 176.467 176.600 0.239 0.000 1.039 220 K CA 0.098 56.450 56.287 0.108 0.000 0.928 220 K CB 0.988 33.505 32.500 0.029 0.000 1.039 220 K HN 0.956 nan 8.250 nan 0.000 0.470 221 W N 1.054 122.331 121.300 -0.038 0.000 3.146 221 W HA 0.421 5.081 4.660 0.001 0.000 0.319 221 W C -1.542 174.970 176.519 -0.011 0.000 1.258 221 W CA -0.654 56.676 57.345 -0.024 0.000 1.189 221 W CB 0.767 30.210 29.460 -0.029 0.000 1.412 221 W HN 0.286 nan 8.180 nan 0.000 0.567 222 D N 1.947 122.381 120.400 0.057 0.000 2.375 222 D HA 0.222 4.863 4.640 0.001 0.000 0.247 222 D C -0.395 175.902 176.300 -0.005 0.000 1.061 222 D CA -0.339 53.575 54.000 -0.143 0.000 0.834 222 D CB 2.691 43.464 40.800 -0.045 0.000 1.247 222 D HN 0.273 nan 8.370 nan 0.000 0.489 223 S N 0.775 116.343 115.700 -0.220 0.000 2.549 223 S HA 0.229 4.700 4.470 0.001 0.000 0.279 223 S C 1.195 175.865 174.600 0.117 0.000 1.321 223 S CA -0.364 57.864 58.200 0.048 0.000 1.054 223 S CB 1.099 64.265 63.200 -0.057 0.000 0.899 223 S HN 0.513 nan 8.310 nan 0.000 0.497 224 A N 4.743 127.677 122.820 0.190 0.000 2.172 224 A HA 0.150 4.471 4.320 0.001 0.000 0.216 224 A C 1.555 179.243 177.584 0.173 0.000 1.154 224 A CA 0.788 52.919 52.037 0.155 0.000 0.701 224 A CB -0.388 18.703 19.000 0.151 0.000 0.789 224 A HN 0.838 nan 8.150 nan 0.000 0.465 225 L N -1.094 120.235 121.223 0.176 0.000 2.628 225 L HA 0.137 4.478 4.340 0.001 0.000 0.229 225 L C 2.504 179.476 176.870 0.171 0.000 1.137 225 L CA 0.277 55.258 54.840 0.235 0.000 0.909 225 L CB -0.188 41.986 42.059 0.191 0.000 1.137 225 L HN 0.406 nan 8.230 nan 0.000 0.470 226 A N 0.869 123.733 122.820 0.073 0.000 1.896 226 A HA -0.306 4.015 4.320 0.001 0.000 0.220 226 A C 2.377 179.931 177.584 -0.050 0.000 1.206 226 A CA 2.793 54.828 52.037 -0.003 0.000 0.647 226 A CB -1.040 17.938 19.000 -0.036 0.000 0.828 226 A HN 0.503 nan 8.150 nan 0.000 0.455 227 T N -4.771 109.704 114.554 -0.133 0.000 2.977 227 T HA -0.170 4.180 4.350 0.001 0.000 0.271 227 T C 1.115 175.521 174.700 -0.491 0.000 1.105 227 T CA 1.228 63.108 62.100 -0.366 0.000 1.116 227 T CB -0.487 68.033 68.868 -0.581 0.000 0.878 227 T HN 0.699 nan 8.240 nan 0.000 0.509 228 W N 0.125 121.418 121.300 -0.010 0.000 3.127 228 W HA 0.593 5.253 4.660 0.001 0.000 0.344 228 W C 1.361 177.867 176.519 -0.023 0.000 1.151 228 W CA -0.727 56.610 57.345 -0.013 0.000 1.765 228 W CB 0.156 29.612 29.460 -0.006 0.000 1.085 228 W HN 0.159 nan 8.180 nan 0.000 0.596 229 L N -0.414 120.876 121.223 0.111 0.000 2.642 229 L HA 0.351 4.691 4.340 0.001 0.000 0.233 229 L C 0.727 177.596 176.870 -0.002 0.000 1.077 229 L CA 0.367 55.233 54.840 0.043 0.000 0.879 229 L CB 0.549 42.618 42.059 0.017 0.000 1.151 229 L HN -0.272 nan 8.230 nan 0.000 0.495 230 R N 0.786 121.273 120.500 -0.022 0.000 2.594 230 R HA 0.200 4.541 4.340 0.001 0.000 0.265 230 R C -0.944 175.314 176.300 -0.069 0.000 1.070 230 R CA -0.517 55.562 56.100 -0.035 0.000 0.909 230 R CB 1.674 31.959 30.300 -0.026 0.000 1.243 230 R HN 0.078 nan 8.270 nan 0.000 0.455 231 E N 0.000 120.162 120.200 -0.063 0.000 2.725 231 E HA 0.000 4.351 4.350 0.001 0.000 0.291 231 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 231 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440