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_J DATA FIRST_RESID 63 DATA SEQUENCE DEIKIVKYPD PILRRRSEVT NFDDNLKRVV RKXFDIXYES KGIGLSAPQV DATA SEQUENCE NISKRIIVWN ALYEKRKEEN ERIFINPSIV EQSLVKLKLI EGCLSFGIEG DATA SEQUENCE KVERPSIVSI SYYDINGYKH LKILKGIHSR IFQHEFDHLN GTLFIDKXTQ DATA SEQUENCE VDKKKVRPKL NELIRDYKAT HS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 63 D HA 0.000 nan 4.640 nan 0.000 0.175 63 D C 0.000 176.311 176.300 0.018 0.000 2.045 63 D CA 0.000 54.012 54.000 0.020 0.000 0.868 63 D CB 0.000 40.812 40.800 0.020 0.000 0.688 64 E N 0.721 120.928 120.200 0.011 0.000 2.331 64 E HA 0.260 4.610 4.350 -0.000 0.000 0.272 64 E C 0.266 176.872 176.600 0.011 0.000 1.036 64 E CA -0.484 55.922 56.400 0.010 0.000 0.864 64 E CB 1.439 31.142 29.700 0.005 0.000 1.035 64 E HN -0.096 nan 8.360 nan 0.000 0.408 65 I N 3.607 124.186 120.570 0.015 0.000 3.764 65 I HA 0.024 4.194 4.170 -0.000 0.000 0.312 65 I C -0.403 175.721 176.117 0.011 0.000 1.340 65 I CA 0.233 61.544 61.300 0.018 0.000 1.195 65 I CB -0.467 37.547 38.000 0.024 0.000 1.068 65 I HN 0.152 nan 8.210 nan 0.000 0.421 66 K N 2.000 122.403 120.400 0.005 0.000 2.229 66 K HA 0.268 4.588 4.320 -0.000 0.000 0.247 66 K C -0.370 176.226 176.600 -0.007 0.000 1.117 66 K CA -0.669 55.620 56.287 0.003 0.000 1.036 66 K CB 0.205 32.709 32.500 0.005 0.000 1.654 66 K HN 0.269 nan 8.250 nan 0.000 0.405 67 I N 2.682 123.246 120.570 -0.009 0.000 2.648 67 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 67 I C 0.188 176.292 176.117 -0.022 0.000 1.153 67 I CA -0.078 61.207 61.300 -0.025 0.000 1.426 67 I CB 0.628 38.615 38.000 -0.022 0.000 1.381 67 I HN 0.205 nan 8.210 nan 0.000 0.571 68 V N 4.337 124.227 119.914 -0.040 0.000 3.109 68 V HA 0.701 4.821 4.120 -0.000 0.000 0.317 68 V C -0.073 175.979 176.094 -0.070 0.000 1.074 68 V CA -0.804 61.475 62.300 -0.035 0.000 1.033 68 V CB 1.442 33.240 31.823 -0.041 0.000 1.111 68 V HN 0.702 nan 8.190 nan 0.000 0.458 69 K N -1.004 119.341 120.400 -0.092 0.000 2.346 69 K HA 0.424 4.743 4.320 -0.000 0.000 0.238 69 K C 0.466 176.884 176.600 -0.302 0.000 1.039 69 K CA -0.466 55.717 56.287 -0.173 0.000 0.861 69 K CB 0.966 33.418 32.500 -0.080 0.000 1.278 69 K HN 0.740 nan 8.250 nan 0.000 0.460 70 Y N 1.885 121.772 120.300 -0.688 0.000 2.038 70 Y HA -0.257 4.293 4.550 -0.000 0.000 0.266 70 Y C -0.964 174.691 175.900 -0.409 0.000 1.220 70 Y CA 1.973 59.603 58.100 -0.783 0.000 1.107 70 Y CB -0.424 37.627 38.460 -0.682 0.000 0.932 70 Y HN 0.486 nan 8.280 nan 0.000 0.500 71 P HA -0.025 nan 4.420 nan 0.000 0.235 71 P C -0.318 176.436 177.300 -0.909 0.000 1.177 71 P CA 0.782 63.233 63.100 -1.082 0.000 0.785 71 P CB -0.155 30.855 31.700 -1.149 0.000 0.885 72 D N 1.131 121.044 120.400 -0.811 0.000 2.493 72 D HA -0.019 4.621 4.640 -0.000 0.000 0.240 72 D C -1.389 174.771 176.300 -0.234 0.000 1.142 72 D CA -1.117 52.589 54.000 -0.491 0.000 0.872 72 D CB 1.260 41.957 40.800 -0.173 0.000 1.173 72 D HN 0.009 nan 8.370 nan 0.000 0.467 73 P HA -0.027 nan 4.420 nan 0.000 0.223 73 P C 1.617 178.896 177.300 -0.035 0.000 1.151 73 P CA 0.325 63.381 63.100 -0.072 0.000 0.787 73 P CB 0.271 31.953 31.700 -0.031 0.000 0.788 74 I N -1.012 119.544 120.570 -0.023 0.000 2.493 74 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 74 I C 1.409 177.521 176.117 -0.007 0.000 1.160 74 I CA 0.985 62.279 61.300 -0.011 0.000 1.445 74 I CB -0.117 37.881 38.000 -0.004 0.000 1.086 74 I HN -0.134 nan 8.210 nan 0.000 0.433 75 L N 0.759 121.978 121.223 -0.008 0.000 2.549 75 L HA -0.097 4.243 4.340 -0.000 0.000 0.230 75 L C 2.008 178.909 176.870 0.050 0.000 1.162 75 L CA 1.416 56.278 54.840 0.037 0.000 0.834 75 L CB -0.927 41.160 42.059 0.046 0.000 0.947 75 L HN 0.212 nan 8.230 nan 0.000 0.452 76 R N -1.392 119.117 120.500 0.015 0.000 2.446 76 R HA 0.241 4.581 4.340 -0.000 0.000 0.254 76 R C 0.535 176.829 176.300 -0.010 0.000 0.918 76 R CA -0.096 56.008 56.100 0.008 0.000 1.069 76 R CB 0.401 30.705 30.300 0.006 0.000 1.194 76 R HN 0.288 nan 8.270 nan 0.000 0.534 77 R N 1.096 121.589 120.500 -0.012 0.000 2.637 77 R HA 0.211 4.551 4.340 -0.000 0.000 0.269 77 R C 0.352 176.634 176.300 -0.029 0.000 1.089 77 R CA -0.358 55.731 56.100 -0.018 0.000 1.177 77 R CB 0.841 31.132 30.300 -0.015 0.000 1.091 77 R HN -0.155 nan 8.270 nan 0.000 0.540 78 R N 0.933 121.412 120.500 -0.035 0.000 2.196 78 R HA 0.102 4.442 4.340 -0.000 0.000 0.340 78 R C -0.554 175.720 176.300 -0.043 0.000 1.043 78 R CA -0.016 56.055 56.100 -0.049 0.000 0.883 78 R CB 0.884 31.156 30.300 -0.047 0.000 1.078 78 R HN 0.495 nan 8.270 nan 0.000 0.462 79 S N 2.844 118.514 115.700 -0.051 0.000 2.558 79 S HA -0.026 4.444 4.470 -0.000 0.000 0.288 79 S C -0.204 174.376 174.600 -0.033 0.000 1.318 79 S CA 0.097 58.274 58.200 -0.039 0.000 1.056 79 S CB 0.486 63.660 63.200 -0.042 0.000 0.853 79 S HN 0.554 nan 8.310 nan 0.000 0.505 80 E N 1.494 121.678 120.200 -0.026 0.000 2.277 80 E HA 0.267 4.617 4.350 -0.000 0.000 0.274 80 E C -0.530 176.053 176.600 -0.028 0.000 1.022 80 E CA -0.697 55.686 56.400 -0.028 0.000 0.853 80 E CB 1.137 30.817 29.700 -0.032 0.000 1.086 80 E HN 0.390 nan 8.360 nan 0.000 0.397 81 V N 2.352 122.246 119.914 -0.033 0.000 2.599 81 V HA -0.021 4.099 4.120 -0.000 0.000 0.300 81 V C 0.553 176.605 176.094 -0.071 0.000 1.034 81 V CA 0.072 62.349 62.300 -0.037 0.000 1.115 81 V CB 0.659 32.455 31.823 -0.045 0.000 0.934 81 V HN 0.660 nan 8.190 nan 0.000 0.485 82 T N 5.642 120.159 114.554 -0.060 0.000 2.799 82 T HA 0.176 4.526 4.350 -0.000 0.000 0.296 82 T C 0.203 174.810 174.700 -0.156 0.000 0.947 82 T CA -0.040 62.012 62.100 -0.080 0.000 1.141 82 T CB -0.211 68.641 68.868 -0.027 0.000 0.891 82 T HN 0.732 nan 8.240 nan 0.000 0.533 83 N N 1.730 120.288 118.700 -0.237 0.000 2.483 83 N HA 0.572 5.312 4.740 -0.000 0.000 0.285 83 N C -0.646 174.685 175.510 -0.298 0.000 1.210 83 N CA -1.161 51.646 53.050 -0.403 0.000 0.931 83 N CB 0.228 38.273 38.487 -0.736 0.000 1.220 83 N HN 0.472 nan 8.380 nan 0.000 0.542 84 F N -0.820 119.103 119.950 -0.046 0.000 2.448 84 F HA -0.162 4.365 4.527 -0.000 0.000 0.366 84 F C 0.252 176.028 175.800 -0.040 0.000 1.110 84 F CA -0.507 57.471 58.000 -0.038 0.000 1.228 84 F CB -2.078 36.907 39.000 -0.025 0.000 1.732 84 F HN 0.537 nan 8.300 nan 0.000 0.795 85 D N 1.231 121.691 120.400 0.101 0.000 2.652 85 D HA 0.253 4.893 4.640 -0.000 0.000 0.247 85 D C 0.078 176.394 176.300 0.027 0.000 1.232 85 D CA 0.726 54.744 54.000 0.029 0.000 0.863 85 D CB 0.132 40.907 40.800 -0.042 0.000 1.023 85 D HN 0.521 nan 8.370 nan 0.000 0.474 86 D N -1.340 119.093 120.400 0.055 0.000 2.648 86 D HA 0.209 4.849 4.640 -0.000 0.000 0.244 86 D C -0.494 175.823 176.300 0.028 0.000 1.244 86 D CA -0.669 53.349 54.000 0.029 0.000 0.772 86 D CB 0.816 41.623 40.800 0.012 0.000 1.379 86 D HN -0.224 nan 8.370 nan 0.000 0.428 87 N N 0.781 119.493 118.700 0.020 0.000 2.708 87 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 87 N C -0.735 174.788 175.510 0.022 0.000 1.123 87 N CA 0.737 53.796 53.050 0.015 0.000 0.739 87 N CB -0.868 37.618 38.487 -0.001 0.000 1.113 87 N HN 0.426 nan 8.380 nan 0.000 0.561 88 L N -0.138 121.105 121.223 0.034 0.000 2.913 88 L HA 0.213 4.553 4.340 -0.000 0.000 0.283 88 L C 1.252 178.149 176.870 0.044 0.000 1.336 88 L CA -0.246 54.618 54.840 0.039 0.000 0.815 88 L CB 0.691 42.779 42.059 0.048 0.000 1.188 88 L HN -0.073 nan 8.230 nan 0.000 0.551 89 K N 0.074 120.500 120.400 0.043 0.000 2.305 89 K HA 0.021 4.341 4.320 -0.000 0.000 0.199 89 K C 1.832 178.470 176.600 0.062 0.000 1.047 89 K CA 0.495 56.813 56.287 0.052 0.000 0.976 89 K CB 0.261 32.789 32.500 0.047 0.000 0.765 89 K HN 0.441 nan 8.250 nan 0.000 0.474 90 R N 0.632 121.163 120.500 0.052 0.000 2.092 90 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 90 R C 2.077 178.412 176.300 0.059 0.000 1.119 90 R CA 0.847 56.981 56.100 0.056 0.000 0.970 90 R CB -1.012 29.313 30.300 0.043 0.000 0.864 90 R HN -0.126 nan 8.270 nan 0.000 0.440 91 V N 1.833 121.775 119.914 0.047 0.000 2.231 91 V HA -0.281 3.838 4.120 -0.000 0.000 0.250 91 V C 2.518 178.636 176.094 0.039 0.000 1.058 91 V CA 2.094 64.417 62.300 0.038 0.000 1.022 91 V CB -0.427 31.415 31.823 0.032 0.000 0.640 91 V HN 0.167 nan 8.190 nan 0.000 0.445 92 V N -0.414 119.531 119.914 0.052 0.000 2.392 92 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 92 V C 2.574 178.755 176.094 0.145 0.000 1.059 92 V CA 2.369 64.708 62.300 0.065 0.000 1.051 92 V CB -0.806 31.073 31.823 0.093 0.000 0.658 92 V HN 0.434 nan 8.190 nan 0.000 0.455 93 R N 0.502 121.099 120.500 0.161 0.000 2.075 93 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 93 R C 1.440 177.855 176.300 0.193 0.000 1.126 93 R CA 1.187 57.416 56.100 0.216 0.000 0.963 93 R CB -0.204 30.183 30.300 0.146 0.000 0.858 93 R HN 0.409 nan 8.270 nan 0.000 0.435 97 D N 1.425 122.023 120.400 0.330 0.000 2.127 97 D HA -0.135 4.505 4.640 -0.000 0.000 0.190 97 D C 1.154 177.577 176.300 0.205 0.000 1.000 97 D CA 1.593 55.773 54.000 0.299 0.000 0.839 97 D CB -0.324 40.587 40.800 0.184 0.000 0.955 97 D HN -0.010 nan 8.370 nan 0.000 0.446 101 E N 0.074 120.428 120.200 0.256 0.000 2.274 101 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 101 E C 0.997 177.673 176.600 0.128 0.000 0.996 101 E CA 1.627 58.126 56.400 0.164 0.000 0.840 101 E CB -0.133 29.640 29.700 0.121 0.000 0.772 101 E HN 0.221 nan 8.360 nan 0.000 0.491 102 S N 0.574 116.341 115.700 0.111 0.000 2.593 102 S HA 0.060 4.530 4.470 -0.000 0.000 0.217 102 S C -0.193 174.468 174.600 0.103 0.000 0.966 102 S CA 0.257 58.502 58.200 0.075 0.000 0.914 102 S CB -0.142 63.074 63.200 0.026 0.000 0.776 102 S HN 0.296 nan 8.310 nan 0.000 0.523 103 K N 0.892 121.403 120.400 0.186 0.000 3.257 103 K HA -0.136 4.183 4.320 -0.000 0.000 0.270 103 K C 0.138 176.900 176.600 0.269 0.000 0.984 103 K CA 0.392 56.881 56.287 0.336 0.000 0.739 103 K CB -2.083 30.571 32.500 0.258 0.000 1.351 103 K HN 0.430 nan 8.250 nan 0.000 0.463 104 G N 0.020 108.786 108.800 -0.057 0.000 2.482 104 G HA2 0.560 4.520 3.960 -0.000 0.000 0.317 104 G HA3 0.560 4.520 3.960 -0.000 0.000 0.317 104 G C 0.508 174.834 174.900 -0.957 0.000 1.241 104 G CA -0.898 43.939 45.100 -0.438 0.000 0.967 104 G HN 0.208 nan 8.290 nan 0.000 0.482 105 I N 0.479 120.439 120.570 -1.017 0.000 2.546 105 I HA 0.206 4.376 4.170 -0.000 0.000 0.255 105 I C 1.205 177.139 176.117 -0.306 0.000 1.163 105 I CA 1.205 62.015 61.300 -0.817 0.000 1.457 105 I CB 0.185 37.891 38.000 -0.490 0.000 1.092 105 I HN 0.555 nan 8.210 nan 0.000 0.434 106 G N -0.232 108.404 108.800 -0.272 0.000 2.684 106 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 106 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 106 G C -2.177 172.636 174.900 -0.146 0.000 1.425 106 G CA -0.371 44.667 45.100 -0.105 0.000 0.822 106 G HN -0.049 nan 8.290 nan 0.000 0.482 107 L N 0.502 121.663 121.223 -0.102 0.000 2.545 107 L HA 0.735 5.075 4.340 -0.000 0.000 0.258 107 L C -0.076 176.724 176.870 -0.117 0.000 0.942 107 L CA -0.542 54.206 54.840 -0.154 0.000 0.855 107 L CB 2.149 44.071 42.059 -0.227 0.000 1.374 107 L HN 0.998 nan 8.230 nan 0.000 0.411 108 S N 2.285 117.899 115.700 -0.145 0.000 2.578 108 S HA 0.808 5.277 4.470 -0.000 0.000 0.301 108 S C 0.951 175.472 174.600 -0.132 0.000 1.091 108 S CA -0.101 58.034 58.200 -0.109 0.000 1.032 108 S CB 1.749 64.892 63.200 -0.095 0.000 1.064 108 S HN 1.031 nan 8.310 nan 0.000 0.508 109 A N 1.739 124.510 122.820 -0.083 0.000 1.940 109 A HA 0.095 4.415 4.320 -0.000 0.000 0.219 109 A C -0.622 176.919 177.584 -0.073 0.000 1.176 109 A CA 1.561 53.556 52.037 -0.070 0.000 0.631 109 A CB -2.124 16.854 19.000 -0.037 0.000 0.814 109 A HN 0.731 nan 8.150 nan 0.000 0.446 110 P HA -0.149 nan 4.420 nan 0.000 0.221 110 P C 1.061 178.305 177.300 -0.094 0.000 1.145 110 P CA 1.124 64.185 63.100 -0.065 0.000 0.795 110 P CB -0.144 31.530 31.700 -0.043 0.000 0.775 111 Q N -0.627 119.077 119.800 -0.159 0.000 2.488 111 Q HA -0.005 4.335 4.340 -0.000 0.000 0.211 111 Q C 1.103 177.041 176.000 -0.104 0.000 0.967 111 Q CA 0.845 56.546 55.803 -0.169 0.000 0.926 111 Q CB -0.110 28.470 28.738 -0.264 0.000 0.992 111 Q HN 0.270 nan 8.270 nan 0.000 0.506 112 V N -2.953 116.913 119.914 -0.080 0.000 3.159 112 V HA 0.239 4.359 4.120 -0.000 0.000 0.333 112 V C 0.443 176.519 176.094 -0.030 0.000 1.424 112 V CA 0.034 62.304 62.300 -0.049 0.000 1.125 112 V CB -0.190 31.606 31.823 -0.045 0.000 1.075 112 V HN 0.517 nan 8.190 nan 0.000 0.482 113 N N 0.144 118.826 118.700 -0.031 0.000 2.901 113 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 113 N C -0.587 174.916 175.510 -0.011 0.000 1.044 113 N CA 0.777 53.818 53.050 -0.015 0.000 0.847 113 N CB -0.783 37.703 38.487 -0.002 0.000 1.127 113 N HN 0.618 nan 8.380 nan 0.000 0.562 114 I N 1.532 122.091 120.570 -0.018 0.000 2.330 114 I HA 0.111 4.281 4.170 -0.000 0.000 0.289 114 I C 1.000 177.107 176.117 -0.016 0.000 1.001 114 I CA -0.063 61.230 61.300 -0.012 0.000 1.193 114 I CB 1.623 39.617 38.000 -0.009 0.000 1.345 114 I HN 0.044 nan 8.210 nan 0.000 0.461 115 S N 5.220 120.913 115.700 -0.012 0.000 2.994 115 S HA 0.234 4.704 4.470 -0.000 0.000 0.247 115 S C 0.244 174.835 174.600 -0.015 0.000 1.323 115 S CA -0.232 57.959 58.200 -0.015 0.000 1.246 115 S CB -0.817 62.375 63.200 -0.013 0.000 0.994 115 S HN 0.313 nan 8.310 nan 0.000 0.484 116 K N 1.072 121.464 120.400 -0.013 0.000 2.221 116 K HA 0.408 4.728 4.320 -0.000 0.000 0.243 116 K C 0.119 176.719 176.600 -0.002 0.000 0.968 116 K CA -0.757 55.526 56.287 -0.008 0.000 0.846 116 K CB 0.667 33.166 32.500 -0.001 0.000 1.141 116 K HN 0.017 nan 8.250 nan 0.000 0.434 117 R N 2.569 123.076 120.500 0.011 0.000 4.154 117 R HA 0.210 4.550 4.340 -0.000 0.000 0.186 117 R C -0.379 175.964 176.300 0.072 0.000 1.750 117 R CA 0.135 56.256 56.100 0.035 0.000 1.431 117 R CB -0.913 29.420 30.300 0.055 0.000 1.383 117 R HN 0.419 nan 8.270 nan 0.000 0.788 118 I N 1.636 122.235 120.570 0.049 0.000 2.474 118 I HA 0.463 4.633 4.170 -0.000 0.000 0.294 118 I C 0.052 176.203 176.117 0.058 0.000 1.005 118 I CA -0.810 60.529 61.300 0.065 0.000 1.113 118 I CB 2.032 40.049 38.000 0.029 0.000 1.289 118 I HN 0.079 nan 8.210 nan 0.000 0.436 119 I N 6.376 127.014 120.570 0.114 0.000 2.534 119 I HA 0.487 4.656 4.170 -0.000 0.000 0.288 119 I C -0.678 175.542 176.117 0.172 0.000 1.077 119 I CA -0.821 60.562 61.300 0.140 0.000 1.051 119 I CB 2.172 40.283 38.000 0.186 0.000 1.234 119 I HN 0.345 nan 8.210 nan 0.000 0.425 120 V N 3.035 122.981 119.914 0.054 0.000 3.102 120 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 120 V C -1.384 174.800 176.094 0.149 0.000 1.135 120 V CA -0.486 61.768 62.300 -0.077 0.000 1.022 120 V CB 2.049 33.456 31.823 -0.692 0.000 1.056 120 V HN 1.042 nan 8.190 nan 0.000 0.436 121 W N 0.807 122.153 121.300 0.076 0.000 2.882 121 W HA 0.766 5.426 4.660 -0.000 0.000 0.382 121 W C -2.197 174.536 176.519 0.356 0.000 1.143 121 W CA -0.514 56.923 57.345 0.153 0.000 1.155 121 W CB 1.078 30.599 29.460 0.102 0.000 1.466 121 W HN 0.830 nan 8.180 nan 0.000 0.570 122 N N 0.193 119.317 118.700 0.706 0.000 2.578 122 N HA 0.402 5.141 4.740 -0.000 0.000 0.282 122 N C 0.019 175.847 175.510 0.531 0.000 1.119 122 N CA 0.195 53.580 53.050 0.558 0.000 0.948 122 N CB 2.140 40.904 38.487 0.461 0.000 1.546 122 N HN 0.979 nan 8.380 nan 0.000 0.525 123 A N 3.174 126.295 122.820 0.501 0.000 2.121 123 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 123 A C 0.576 178.324 177.584 0.272 0.000 1.154 123 A CA 0.879 53.087 52.037 0.284 0.000 0.679 123 A CB -0.162 18.924 19.000 0.144 0.000 0.795 123 A HN 0.560 nan 8.150 nan 0.000 0.458 124 L N 0.132 121.533 121.223 0.296 0.000 2.495 124 L HA 0.273 4.612 4.340 -0.000 0.000 0.248 124 L C 0.417 177.444 176.870 0.262 0.000 1.229 124 L CA -0.653 54.312 54.840 0.209 0.000 0.942 124 L CB 0.425 42.566 42.059 0.136 0.000 1.242 124 L HN 0.525 nan 8.230 nan 0.000 0.484 125 Y N -1.090 119.317 120.300 0.178 0.000 2.517 125 Y HA 0.174 4.724 4.550 -0.000 0.000 0.281 125 Y C 1.570 177.585 175.900 0.192 0.000 1.125 125 Y CA -0.115 58.137 58.100 0.253 0.000 1.283 125 Y CB -0.243 38.360 38.460 0.239 0.000 1.042 125 Y HN 0.357 nan 8.280 nan 0.000 0.547 126 E N 1.282 121.177 120.200 -0.508 0.000 2.409 126 E HA -0.035 4.315 4.350 -0.000 0.000 0.198 126 E C -0.228 176.285 176.600 -0.145 0.000 1.024 126 E CA 0.742 56.895 56.400 -0.411 0.000 0.861 126 E CB 0.000 29.454 29.700 -0.411 0.000 0.788 126 E HN 0.494 nan 8.360 nan 0.000 0.521 127 K N 1.197 121.560 120.400 -0.063 0.000 2.656 127 K HA 0.262 4.582 4.320 -0.000 0.000 0.241 127 K C -1.133 175.464 176.600 -0.004 0.000 0.967 127 K CA -0.385 55.882 56.287 -0.033 0.000 0.946 127 K CB 1.439 33.927 32.500 -0.020 0.000 1.164 127 K HN -0.035 nan 8.250 nan 0.000 0.459 128 R N 2.337 122.802 120.500 -0.058 0.000 2.210 128 R HA 0.300 4.640 4.340 -0.000 0.000 0.338 128 R C -0.622 175.601 176.300 -0.128 0.000 1.062 128 R CA -0.476 55.552 56.100 -0.121 0.000 0.902 128 R CB 0.338 30.357 30.300 -0.469 0.000 1.050 128 R HN 0.244 nan 8.270 nan 0.000 0.461 129 K N 2.645 123.008 120.400 -0.061 0.000 2.371 129 K HA 0.170 4.490 4.320 -0.000 0.000 0.251 129 K C -0.581 175.976 176.600 -0.072 0.000 0.934 129 K CA -0.951 55.298 56.287 -0.063 0.000 0.798 129 K CB 2.310 34.795 32.500 -0.025 0.000 1.204 129 K HN 0.604 nan 8.250 nan 0.000 0.427 130 E N 1.518 121.664 120.200 -0.089 0.000 2.392 130 E HA 0.057 4.407 4.350 -0.000 0.000 0.256 130 E C -0.674 175.886 176.600 -0.068 0.000 1.145 130 E CA -0.578 55.762 56.400 -0.101 0.000 0.929 130 E CB 0.302 29.948 29.700 -0.090 0.000 0.998 130 E HN 0.499 nan 8.360 nan 0.000 0.442 131 E N -0.220 119.935 120.200 -0.074 0.000 2.722 131 E HA -0.330 4.019 4.350 -0.000 0.000 0.265 131 E C 0.001 176.581 176.600 -0.033 0.000 1.081 131 E CA 0.749 57.117 56.400 -0.053 0.000 0.781 131 E CB -1.466 28.213 29.700 -0.036 0.000 1.372 131 E HN 0.670 nan 8.360 nan 0.000 0.423 132 N N -0.020 118.664 118.700 -0.026 0.000 2.118 132 N HA 0.005 4.745 4.740 -0.000 0.000 0.226 132 N C -0.665 174.871 175.510 0.044 0.000 1.305 132 N CA -0.032 53.035 53.050 0.030 0.000 0.890 132 N CB 0.720 39.240 38.487 0.055 0.000 1.118 132 N HN 0.132 nan 8.380 nan 0.000 0.511 133 E N 1.479 121.658 120.200 -0.037 0.000 2.200 133 E HA 0.260 4.610 4.350 -0.000 0.000 0.283 133 E C -0.550 176.021 176.600 -0.048 0.000 1.015 133 E CA -0.392 55.988 56.400 -0.034 0.000 0.819 133 E CB 1.261 30.754 29.700 -0.345 0.000 1.081 133 E HN 0.077 nan 8.360 nan 0.000 0.397 134 R N 3.105 123.534 120.500 -0.119 0.000 2.393 134 R HA 0.544 4.884 4.340 -0.000 0.000 0.310 134 R C -0.320 175.757 176.300 -0.372 0.000 0.968 134 R CA -0.653 55.181 56.100 -0.443 0.000 0.867 134 R CB 0.980 30.774 30.300 -0.844 0.000 1.124 134 R HN 0.501 nan 8.270 nan 0.000 0.450 135 I N 3.133 123.365 120.570 -0.563 0.000 2.466 135 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 135 I C -0.975 174.772 176.117 -0.616 0.000 1.026 135 I CA -0.639 60.459 61.300 -0.337 0.000 1.078 135 I CB 1.343 39.272 38.000 -0.119 0.000 1.249 135 I HN 0.355 nan 8.210 nan 0.000 0.429 136 F N 6.719 126.600 119.950 -0.115 0.000 2.539 136 F HA 0.585 5.112 4.527 -0.000 0.000 0.328 136 F C -0.282 175.601 175.800 0.139 0.000 1.148 136 F CA -0.467 57.500 58.000 -0.056 0.000 0.940 136 F CB 1.481 40.450 39.000 -0.051 0.000 1.194 136 F HN 0.153 nan 8.300 nan 0.000 0.438 137 I N 3.782 124.591 120.570 0.398 0.000 2.433 137 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 137 I C -0.425 175.938 176.117 0.410 0.000 1.001 137 I CA -0.804 60.691 61.300 0.323 0.000 1.119 137 I CB 1.372 39.509 38.000 0.229 0.000 1.289 137 I HN 0.539 nan 8.210 nan 0.000 0.438 138 N N 3.475 122.354 118.700 0.299 0.000 2.688 138 N HA -0.136 4.604 4.740 -0.000 0.000 0.258 138 N C -2.590 173.188 175.510 0.447 0.000 1.016 138 N CA 0.202 53.431 53.050 0.298 0.000 0.747 138 N CB -1.355 37.241 38.487 0.182 0.000 0.895 138 N HN 0.315 nan 8.380 nan 0.000 0.543 139 P HA 0.519 nan 4.420 nan 0.000 0.280 139 P C -0.397 177.221 177.300 0.531 0.000 1.272 139 P CA -0.328 63.097 63.100 0.542 0.000 0.819 139 P CB 1.173 33.248 31.700 0.625 0.000 1.122 140 S N -0.665 115.274 115.700 0.399 0.000 2.625 140 S HA 0.577 5.047 4.470 -0.000 0.000 0.271 140 S C -0.740 173.881 174.600 0.035 0.000 1.161 140 S CA -0.638 57.731 58.200 0.283 0.000 0.820 140 S CB 0.904 64.252 63.200 0.247 0.000 1.137 140 S HN 0.240 nan 8.310 nan 0.000 0.470 141 I N 2.482 123.014 120.570 -0.064 0.000 2.371 141 I HA 0.208 4.378 4.170 -0.000 0.000 0.282 141 I C 1.208 177.313 176.117 -0.021 0.000 1.031 141 I CA -0.557 60.672 61.300 -0.118 0.000 1.180 141 I CB 1.499 39.386 38.000 -0.190 0.000 1.336 141 I HN 0.654 nan 8.210 nan 0.000 0.467 142 V N 2.666 122.570 119.914 -0.017 0.000 2.719 142 V HA 0.189 4.309 4.120 -0.000 0.000 0.252 142 V C 0.725 176.818 176.094 -0.002 0.000 1.065 142 V CA 1.445 63.748 62.300 0.005 0.000 1.086 142 V CB -0.159 31.668 31.823 0.007 0.000 0.700 142 V HN 0.728 nan 8.190 nan 0.000 0.467 143 E N -0.167 120.021 120.200 -0.020 0.000 2.423 143 E HA 0.488 4.838 4.350 -0.000 0.000 0.280 143 E C -1.629 174.954 176.600 -0.028 0.000 1.030 143 E CA -0.452 55.938 56.400 -0.016 0.000 0.812 143 E CB 2.358 32.050 29.700 -0.013 0.000 1.313 143 E HN 0.740 nan 8.360 nan 0.000 0.456 144 Q N -0.866 118.923 119.800 -0.018 0.000 2.391 144 Q HA 0.509 4.849 4.340 -0.000 0.000 0.279 144 Q C -0.719 175.274 176.000 -0.012 0.000 1.028 144 Q CA -0.866 54.925 55.803 -0.019 0.000 0.836 144 Q CB 1.677 30.407 28.738 -0.014 0.000 1.414 144 Q HN 0.366 nan 8.270 nan 0.000 0.397 145 S N 1.186 116.878 115.700 -0.012 0.000 2.573 145 S HA 0.055 4.524 4.470 -0.000 0.000 0.277 145 S C 0.551 175.148 174.600 -0.005 0.000 1.346 145 S CA -0.487 57.709 58.200 -0.008 0.000 1.034 145 S CB 0.409 63.605 63.200 -0.008 0.000 0.879 145 S HN 0.643 nan 8.310 nan 0.000 0.528 146 L N 4.158 125.379 121.223 -0.004 0.000 2.202 146 L HA 0.313 4.653 4.340 -0.000 0.000 0.205 146 L C 0.726 177.594 176.870 -0.003 0.000 1.083 146 L CA 0.934 55.773 54.840 -0.003 0.000 0.790 146 L CB -0.914 41.144 42.059 -0.002 0.000 0.942 146 L HN 0.617 nan 8.230 nan 0.000 0.452 147 V N 2.373 122.285 119.914 -0.003 0.000 2.540 147 V HA -0.027 4.093 4.120 -0.000 0.000 0.297 147 V C 0.579 176.670 176.094 -0.005 0.000 1.024 147 V CA 0.297 62.595 62.300 -0.004 0.000 1.105 147 V CB 0.060 31.881 31.823 -0.003 0.000 0.938 147 V HN 0.293 nan 8.190 nan 0.000 0.482 148 K N 4.608 125.005 120.400 -0.006 0.000 2.313 148 K HA 0.831 5.151 4.320 -0.000 0.000 0.235 148 K C -1.490 175.105 176.600 -0.008 0.000 1.035 148 K CA -1.139 55.144 56.287 -0.007 0.000 0.868 148 K CB 2.162 34.658 32.500 -0.007 0.000 1.232 148 K HN 0.284 nan 8.250 nan 0.000 0.459 149 L N 1.361 122.578 121.223 -0.009 0.000 2.505 149 L HA 0.276 4.615 4.340 -0.000 0.000 0.266 149 L C -1.346 175.516 176.870 -0.012 0.000 0.954 149 L CA -0.346 54.488 54.840 -0.010 0.000 0.852 149 L CB 1.954 44.007 42.059 -0.011 0.000 1.282 149 L HN 0.424 nan 8.230 nan 0.000 0.403 150 K N 5.747 126.140 120.400 -0.013 0.000 2.262 150 K HA 0.653 4.972 4.320 -0.000 0.000 0.282 150 K C -1.168 175.424 176.600 -0.013 0.000 1.066 150 K CA -0.363 55.915 56.287 -0.015 0.000 0.901 150 K CB 1.092 33.582 32.500 -0.018 0.000 1.089 150 K HN 0.474 nan 8.250 nan 0.000 0.476 151 L N 3.402 124.618 121.223 -0.012 0.000 2.350 151 L HA 0.545 4.885 4.340 -0.000 0.000 0.260 151 L C -0.078 176.789 176.870 -0.004 0.000 1.015 151 L CA -1.242 53.591 54.840 -0.012 0.000 0.821 151 L CB 1.898 43.945 42.059 -0.019 0.000 1.370 151 L HN 0.429 nan 8.230 nan 0.000 0.416 152 I N 1.418 121.986 120.570 -0.003 0.000 2.396 152 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 152 I C -0.046 176.081 176.117 0.016 0.000 1.056 152 I CA -0.087 61.219 61.300 0.010 0.000 1.365 152 I CB 0.479 38.483 38.000 0.007 0.000 1.407 152 I HN 0.566 nan 8.210 nan 0.000 0.509 153 E N 4.417 124.657 120.200 0.066 0.000 2.221 153 E HA 0.705 5.055 4.350 -0.000 0.000 0.268 153 E C -0.081 176.578 176.600 0.098 0.000 0.933 153 E CA -0.812 55.619 56.400 0.051 0.000 0.809 153 E CB 2.368 32.137 29.700 0.115 0.000 1.190 153 E HN 0.725 nan 8.360 nan 0.000 0.406 154 G N -0.196 108.531 108.800 -0.123 0.000 3.042 154 G HA2 0.597 4.557 3.960 -0.000 0.000 0.278 154 G HA3 0.597 4.557 3.960 -0.000 0.000 0.278 154 G C -1.485 173.085 174.900 -0.550 0.000 1.371 154 G CA -0.498 44.497 45.100 -0.174 0.000 1.009 154 G HN 0.595 nan 8.290 nan 0.000 0.523 155 C N -0.218 118.824 119.300 -0.430 0.000 3.181 155 C HA 0.434 4.894 4.460 -0.000 0.000 0.362 155 C C 0.629 175.582 174.990 -0.062 0.000 1.125 155 C CA -0.577 58.230 59.018 -0.352 0.000 1.265 155 C CB 0.763 28.221 27.740 -0.470 0.000 1.632 155 C HN 0.606 nan 8.230 nan 0.000 0.525 156 L N 3.294 124.483 121.223 -0.057 0.000 2.551 156 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 156 L C 2.059 178.934 176.870 0.008 0.000 1.153 156 L CA 1.478 56.300 54.840 -0.030 0.000 0.851 156 L CB -0.399 41.612 42.059 -0.079 0.000 0.959 156 L HN 0.793 nan 8.230 nan 0.000 0.451 157 S N -1.329 114.416 115.700 0.075 0.000 2.557 157 S HA 0.306 4.776 4.470 -0.000 0.000 0.223 157 S C -0.296 174.185 174.600 -0.199 0.000 0.969 157 S CA -0.158 58.007 58.200 -0.058 0.000 0.927 157 S CB -0.022 63.130 63.200 -0.080 0.000 0.806 157 S HN 0.159 nan 8.310 nan 0.000 0.489 158 F N 0.151 120.144 119.950 0.071 0.000 3.164 158 F HA 0.333 4.860 4.527 -0.000 0.000 0.375 158 F C 0.892 176.751 175.800 0.098 0.000 1.257 158 F CA -1.056 57.021 58.000 0.128 0.000 1.171 158 F CB 0.582 39.741 39.000 0.265 0.000 1.588 158 F HN 0.017 nan 8.300 nan 0.000 0.604 159 G N 2.475 111.405 108.800 0.217 0.000 2.975 159 G HA2 0.048 4.008 3.960 -0.000 0.000 0.201 159 G HA3 0.048 4.008 3.960 -0.000 0.000 0.201 159 G C 0.237 175.237 174.900 0.166 0.000 1.191 159 G CA 0.740 45.931 45.100 0.153 0.000 0.913 159 G HN 0.358 nan 8.290 nan 0.000 0.505 160 I N -0.940 119.778 120.570 0.248 0.000 2.750 160 I HA 0.499 4.669 4.170 -0.000 0.000 0.308 160 I C -0.061 176.207 176.117 0.251 0.000 1.016 160 I CA -1.010 60.422 61.300 0.220 0.000 1.098 160 I CB 2.263 40.421 38.000 0.263 0.000 1.279 160 I HN 0.203 nan 8.210 nan 0.000 0.454 161 E N 2.611 122.904 120.200 0.155 0.000 2.366 161 E HA 0.780 5.130 4.350 -0.000 0.000 0.278 161 E C -1.450 175.177 176.600 0.046 0.000 0.923 161 E CA -0.829 55.673 56.400 0.170 0.000 0.761 161 E CB 2.345 32.109 29.700 0.106 0.000 1.231 161 E HN 0.730 nan 8.360 nan 0.000 0.443 162 G N 2.069 110.905 108.800 0.060 0.000 2.660 162 G HA2 0.330 4.290 3.960 -0.000 0.000 0.290 162 G HA3 0.330 4.290 3.960 -0.000 0.000 0.290 162 G C -1.472 173.419 174.900 -0.015 0.000 1.432 162 G CA -0.896 44.171 45.100 -0.056 0.000 0.807 162 G HN 0.375 nan 8.290 nan 0.000 0.485 163 K N 0.290 120.663 120.400 -0.044 0.000 2.276 163 K HA 0.534 4.854 4.320 -0.000 0.000 0.285 163 K C -0.678 175.897 176.600 -0.042 0.000 1.062 163 K CA -0.251 56.019 56.287 -0.028 0.000 0.918 163 K CB 1.429 33.910 32.500 -0.033 0.000 1.055 163 K HN 0.214 nan 8.250 nan 0.000 0.477 164 V N 3.012 122.917 119.914 -0.014 0.000 2.604 164 V HA 0.230 4.350 4.120 -0.000 0.000 0.305 164 V C -0.273 175.813 176.094 -0.014 0.000 1.043 164 V CA -0.945 61.343 62.300 -0.019 0.000 0.888 164 V CB 1.693 33.530 31.823 0.023 0.000 0.995 164 V HN 0.726 nan 8.190 nan 0.000 0.429 165 E N 4.547 124.733 120.200 -0.023 0.000 2.146 165 E HA 0.530 4.880 4.350 -0.000 0.000 0.282 165 E C -0.660 175.933 176.600 -0.013 0.000 0.989 165 E CA -0.523 55.866 56.400 -0.018 0.000 0.799 165 E CB 0.816 30.503 29.700 -0.022 0.000 1.088 165 E HN 0.607 nan 8.360 nan 0.000 0.397 166 R N 3.976 124.471 120.500 -0.008 0.000 2.867 166 R HA 0.456 4.796 4.340 -0.000 0.000 0.268 166 R C -2.611 173.687 176.300 -0.004 0.000 1.014 166 R CA -2.338 53.760 56.100 -0.004 0.000 0.946 166 R CB 1.516 31.817 30.300 0.001 0.000 1.208 166 R HN 0.393 nan 8.270 nan 0.000 0.477 167 P HA -0.020 nan 4.420 nan 0.000 0.271 167 P C 0.248 177.544 177.300 -0.007 0.000 1.218 167 P CA 0.095 63.192 63.100 -0.004 0.000 0.780 167 P CB 1.041 32.739 31.700 -0.002 0.000 0.901 168 S N 2.668 118.363 115.700 -0.007 0.000 2.371 168 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 168 S C 0.686 175.281 174.600 -0.008 0.000 1.029 168 S CA 0.782 58.978 58.200 -0.007 0.000 0.978 168 S CB -0.431 62.766 63.200 -0.004 0.000 0.833 168 S HN 0.343 nan 8.310 nan 0.000 0.466 169 I N 2.295 122.858 120.570 -0.011 0.000 2.509 169 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 169 I C -0.947 175.150 176.117 -0.033 0.000 1.020 169 I CA -1.144 60.146 61.300 -0.017 0.000 1.088 169 I CB 2.242 40.235 38.000 -0.011 0.000 1.267 169 I HN 0.047 nan 8.210 nan 0.000 0.430 170 V N 1.686 121.564 119.914 -0.060 0.000 2.715 170 V HA 0.619 4.738 4.120 -0.000 0.000 0.310 170 V C -0.162 175.864 176.094 -0.114 0.000 1.054 170 V CA -0.653 61.592 62.300 -0.092 0.000 0.928 170 V CB 1.695 33.436 31.823 -0.136 0.000 1.007 170 V HN 0.736 nan 8.190 nan 0.000 0.437 171 S N 3.675 119.315 115.700 -0.100 0.000 2.438 171 S HA 0.725 5.195 4.470 -0.000 0.000 0.316 171 S C -0.620 173.912 174.600 -0.114 0.000 1.084 171 S CA -0.550 57.598 58.200 -0.087 0.000 1.107 171 S CB 0.227 63.399 63.200 -0.045 0.000 0.981 171 S HN 0.576 nan 8.310 nan 0.000 0.466 172 I N 3.734 124.227 120.570 -0.129 0.000 2.607 172 I HA 0.552 4.722 4.170 -0.000 0.000 0.305 172 I C 0.365 176.499 176.117 0.029 0.000 0.995 172 I CA -0.658 60.563 61.300 -0.132 0.000 1.148 172 I CB 1.869 39.659 38.000 -0.351 0.000 1.323 172 I HN 0.753 nan 8.210 nan 0.000 0.461 173 S N 5.654 121.409 115.700 0.092 0.000 2.538 173 S HA 0.854 5.324 4.470 -0.000 0.000 0.288 173 S C -1.091 173.655 174.600 0.244 0.000 1.108 173 S CA -0.415 57.841 58.200 0.093 0.000 0.971 173 S CB 1.861 65.080 63.200 0.032 0.000 1.041 173 S HN 0.594 nan 8.310 nan 0.000 0.483 174 Y N 0.249 120.556 120.300 0.013 0.000 2.853 174 Y HA 0.788 5.338 4.550 -0.000 0.000 0.326 174 Y C -2.271 173.545 175.900 -0.141 0.000 1.384 174 Y CA -1.709 56.455 58.100 0.107 0.000 1.077 174 Y CB 0.538 39.210 38.460 0.353 0.000 1.395 174 Y HN 0.612 nan 8.280 nan 0.000 0.451 175 Y N 1.035 121.521 120.300 0.310 0.000 2.499 175 Y HA 0.445 4.995 4.550 -0.000 0.000 0.347 175 Y C -0.311 175.744 175.900 0.257 0.000 0.987 175 Y CA -0.798 57.401 58.100 0.165 0.000 1.044 175 Y CB 1.664 40.205 38.460 0.134 0.000 1.245 175 Y HN 0.776 nan 8.280 nan 0.000 0.461 176 D N 0.237 120.810 120.400 0.288 0.000 2.496 176 D HA 0.103 4.743 4.640 -0.000 0.000 0.283 176 D C 0.838 177.219 176.300 0.135 0.000 1.214 176 D CA -0.367 53.741 54.000 0.180 0.000 1.089 176 D CB 0.437 41.288 40.800 0.085 0.000 1.141 176 D HN 0.406 nan 8.370 nan 0.000 0.580 177 I N -0.685 119.931 120.570 0.076 0.000 2.756 177 I HA -0.070 4.100 4.170 -0.000 0.000 0.262 177 I C 0.721 176.855 176.117 0.028 0.000 1.225 177 I CA 1.168 62.501 61.300 0.054 0.000 1.472 177 I CB -0.635 37.391 38.000 0.043 0.000 1.094 177 I HN 0.324 nan 8.210 nan 0.000 0.454 178 N N -0.471 118.233 118.700 0.006 0.000 2.250 178 N HA 0.291 5.031 4.740 -0.000 0.000 0.190 178 N C 0.992 176.300 175.510 -0.337 0.000 1.116 178 N CA 0.641 53.621 53.050 -0.117 0.000 0.881 178 N CB 0.846 39.297 38.487 -0.060 0.000 1.006 178 N HN 0.291 nan 8.380 nan 0.000 0.491 179 G N -0.286 108.387 108.800 -0.210 0.000 2.159 179 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.170 179 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.170 179 G C -0.931 173.936 174.900 -0.056 0.000 1.007 179 G CA -0.588 44.402 45.100 -0.182 0.000 0.672 179 G HN 0.154 nan 8.290 nan 0.000 0.507 180 Y N 0.886 121.331 120.300 0.242 0.000 2.326 180 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 180 Y C 0.772 176.707 175.900 0.059 0.000 1.023 180 Y CA -1.426 56.759 58.100 0.141 0.000 1.143 180 Y CB 1.225 39.706 38.460 0.035 0.000 1.183 180 Y HN 0.124 nan 8.280 nan 0.000 0.485 181 K N 3.822 124.230 120.400 0.014 0.000 2.350 181 K HA 0.174 4.494 4.320 -0.000 0.000 0.279 181 K C -0.729 175.618 176.600 -0.421 0.000 1.027 181 K CA -0.037 55.951 56.287 -0.498 0.000 0.969 181 K CB 0.322 32.513 32.500 -0.515 0.000 0.954 181 K HN 0.763 nan 8.250 nan 0.000 0.474 182 H N 2.710 121.373 119.070 -0.677 0.000 2.834 182 H HA 0.423 4.978 4.556 -0.000 0.000 0.369 182 H C -1.081 173.991 175.328 -0.426 0.000 1.174 182 H CA -1.065 54.636 56.048 -0.577 0.000 1.165 182 H CB 1.579 30.812 29.762 -0.883 0.000 1.820 182 H HN 0.216 nan 8.280 nan 0.000 0.558 183 L N 1.681 122.864 121.223 -0.067 0.000 2.408 183 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 183 L C -0.501 176.419 176.870 0.084 0.000 0.986 183 L CA -0.367 54.472 54.840 -0.002 0.000 0.820 183 L CB 1.646 43.684 42.059 -0.036 0.000 1.303 183 L HN 0.543 nan 8.230 nan 0.000 0.411 184 K N 3.334 123.798 120.400 0.108 0.000 2.562 184 K HA 0.532 4.852 4.320 -0.000 0.000 0.267 184 K C -1.474 175.139 176.600 0.022 0.000 0.938 184 K CA -0.761 55.588 56.287 0.103 0.000 0.840 184 K CB 2.646 35.275 32.500 0.216 0.000 1.390 184 K HN 0.281 nan 8.250 nan 0.000 0.428 185 I N 4.497 125.072 120.570 0.008 0.000 2.282 185 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 185 I C -0.120 175.984 176.117 -0.022 0.000 1.090 185 I CA -0.367 60.920 61.300 -0.022 0.000 1.231 185 I CB 0.242 38.237 38.000 -0.008 0.000 1.434 185 I HN 0.439 nan 8.210 nan 0.000 0.487 186 L N 8.075 129.258 121.223 -0.068 0.000 2.331 186 L HA 0.340 4.680 4.340 -0.000 0.000 0.278 186 L C 0.474 177.345 176.870 0.002 0.000 1.106 186 L CA -0.243 54.581 54.840 -0.028 0.000 0.824 186 L CB 0.434 42.428 42.059 -0.108 0.000 1.142 186 L HN 0.519 nan 8.230 nan 0.000 0.443 187 K N 2.546 122.984 120.400 0.062 0.000 2.468 187 K HA 0.816 5.136 4.320 -0.000 0.000 0.252 187 K C -0.070 176.590 176.600 0.100 0.000 0.932 187 K CA -0.170 56.151 56.287 0.057 0.000 0.794 187 K CB 2.636 35.158 32.500 0.038 0.000 1.241 187 K HN 0.683 nan 8.250 nan 0.000 0.428 188 G N 2.386 111.218 108.800 0.054 0.000 2.826 188 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.233 188 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.233 188 G C 0.248 175.137 174.900 -0.018 0.000 1.296 188 G CA -0.090 45.032 45.100 0.037 0.000 1.001 188 G HN 0.542 nan 8.290 nan 0.000 0.576 189 I N 2.031 122.558 120.570 -0.072 0.000 3.059 189 I HA 0.096 4.266 4.170 -0.000 0.000 0.270 189 I C 2.122 178.054 176.117 -0.308 0.000 1.238 189 I CA 1.343 62.524 61.300 -0.199 0.000 1.478 189 I CB -0.746 37.114 38.000 -0.234 0.000 1.097 189 I HN 0.535 nan 8.210 nan 0.000 0.455 190 H N -1.237 117.820 119.070 -0.021 0.000 2.512 190 H HA 0.050 4.606 4.556 -0.000 0.000 0.279 190 H C 2.282 177.535 175.328 -0.125 0.000 0.999 190 H CA 0.831 56.877 56.048 -0.004 0.000 1.283 190 H CB 0.305 30.254 29.762 0.312 0.000 1.421 190 H HN 0.212 nan 8.280 nan 0.000 0.554 191 S N 0.339 116.049 115.700 0.017 0.000 2.377 191 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 191 S C 2.263 176.823 174.600 -0.066 0.000 1.030 191 S CA 0.592 58.780 58.200 -0.021 0.000 0.970 191 S CB 0.214 63.409 63.200 -0.008 0.000 0.830 191 S HN 0.147 nan 8.310 nan 0.000 0.473 192 R N 1.613 122.043 120.500 -0.117 0.000 2.075 192 R HA 0.114 4.454 4.340 -0.000 0.000 0.230 192 R C 2.109 178.308 176.300 -0.170 0.000 1.140 192 R CA 1.993 58.022 56.100 -0.119 0.000 0.928 192 R CB -1.163 29.056 30.300 -0.134 0.000 0.834 192 R HN 0.524 nan 8.270 nan 0.000 0.429 193 I N -0.116 120.243 120.570 -0.352 0.000 2.194 193 I HA -0.295 3.874 4.170 -0.000 0.000 0.246 193 I C 2.135 177.969 176.117 -0.472 0.000 1.093 193 I CA 1.446 62.441 61.300 -0.508 0.000 1.355 193 I CB -0.388 37.053 38.000 -0.931 0.000 1.046 193 I HN 0.136 nan 8.210 nan 0.000 0.413 194 F N 1.746 121.287 119.950 -0.682 0.000 2.102 194 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 194 F C 2.651 178.376 175.800 -0.125 0.000 1.105 194 F CA 1.799 59.553 58.000 -0.410 0.000 1.239 194 F CB -0.320 38.499 39.000 -0.302 0.000 0.991 194 F HN 0.042 nan 8.300 nan 0.000 0.474 195 Q N -1.265 118.565 119.800 0.050 0.000 2.124 195 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 195 Q C 2.034 178.039 176.000 0.008 0.000 0.977 195 Q CA 1.774 57.612 55.803 0.058 0.000 0.850 195 Q CB -0.514 28.266 28.738 0.070 0.000 0.901 195 Q HN 0.625 nan 8.270 nan 0.000 0.429 196 H N 1.122 120.121 119.070 -0.118 0.000 2.253 196 H HA -0.124 4.432 4.556 -0.000 0.000 0.296 196 H C 1.930 177.185 175.328 -0.121 0.000 1.074 196 H CA 1.897 57.862 56.048 -0.138 0.000 1.263 196 H CB 0.259 29.924 29.762 -0.162 0.000 1.363 196 H HN 0.114 nan 8.280 nan 0.000 0.489 197 E N -0.084 120.186 120.200 0.118 0.000 2.153 197 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 197 E C 2.251 178.848 176.600 -0.005 0.000 0.988 197 E CA 0.904 57.396 56.400 0.153 0.000 0.811 197 E CB -0.573 29.178 29.700 0.085 0.000 0.746 197 E HN 0.546 nan 8.360 nan 0.000 0.466 198 F N 2.539 122.275 119.950 -0.357 0.000 2.102 198 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 198 F C 1.599 177.276 175.800 -0.206 0.000 1.105 198 F CA 1.467 59.242 58.000 -0.375 0.000 1.239 198 F CB 0.085 38.779 39.000 -0.511 0.000 0.991 198 F HN -0.125 nan 8.300 nan 0.000 0.474 199 D N -0.703 119.591 120.400 -0.178 0.000 2.315 199 D HA -0.205 4.435 4.640 -0.000 0.000 0.211 199 D C 1.972 178.060 176.300 -0.353 0.000 0.977 199 D CA 1.132 54.948 54.000 -0.306 0.000 0.894 199 D CB -0.423 40.190 40.800 -0.312 0.000 0.910 199 D HN 0.481 nan 8.370 nan 0.000 0.490 200 H N -0.471 118.460 119.070 -0.231 0.000 2.403 200 H HA 0.102 4.658 4.556 -0.000 0.000 0.298 200 H C 2.112 177.331 175.328 -0.182 0.000 1.059 200 H CA 0.496 56.443 56.048 -0.169 0.000 1.363 200 H CB 0.067 29.760 29.762 -0.115 0.000 1.410 200 H HN 0.212 nan 8.280 nan 0.000 0.528 201 L N 0.341 121.479 121.223 -0.141 0.000 2.362 201 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 201 L C 0.965 177.692 176.870 -0.239 0.000 1.134 201 L CA 1.012 55.737 54.840 -0.191 0.000 0.807 201 L CB -0.278 41.626 42.059 -0.259 0.000 0.927 201 L HN 0.210 nan 8.230 nan 0.000 0.447 202 N N -0.683 117.838 118.700 -0.297 0.000 2.254 202 N HA 0.130 4.870 4.740 -0.000 0.000 0.190 202 N C 1.118 176.544 175.510 -0.140 0.000 1.107 202 N CA 0.651 53.558 53.050 -0.238 0.000 0.869 202 N CB 0.988 39.291 38.487 -0.306 0.000 0.983 202 N HN 0.266 nan 8.380 nan 0.000 0.487 203 G N -0.076 108.656 108.800 -0.114 0.000 2.141 203 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 203 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 203 G C 0.085 174.941 174.900 -0.074 0.000 0.982 203 G CA 0.145 45.208 45.100 -0.062 0.000 0.662 203 G HN 0.270 nan 8.290 nan 0.000 0.527 204 T N 1.384 115.856 114.554 -0.136 0.000 2.856 204 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 204 T C -0.053 174.518 174.700 -0.215 0.000 0.980 204 T CA -0.088 61.923 62.100 -0.149 0.000 1.091 204 T CB 1.658 70.427 68.868 -0.164 0.000 0.936 204 T HN 0.155 nan 8.240 nan 0.000 0.503 205 L N 2.875 124.013 121.223 -0.141 0.000 2.319 205 L HA 0.501 4.841 4.340 -0.000 0.000 0.267 205 L C 1.036 177.830 176.870 -0.127 0.000 1.011 205 L CA -1.043 53.733 54.840 -0.107 0.000 0.818 205 L CB 1.142 43.272 42.059 0.117 0.000 1.316 205 L HN 0.805 nan 8.230 nan 0.000 0.432 206 F N 1.125 120.816 119.950 -0.432 0.000 2.407 206 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 206 F C 1.808 177.405 175.800 -0.337 0.000 1.097 206 F CA 0.792 58.570 58.000 -0.371 0.000 1.422 206 F CB -0.163 38.683 39.000 -0.257 0.000 1.067 206 F HN 0.448 nan 8.300 nan 0.000 0.539 207 I N 0.395 120.553 120.570 -0.687 0.000 2.614 207 I HA -0.195 3.975 4.170 -0.000 0.000 0.258 207 I C 1.092 176.999 176.117 -0.350 0.000 1.189 207 I CA 1.498 62.391 61.300 -0.678 0.000 1.462 207 I CB -0.820 36.789 38.000 -0.651 0.000 1.092 207 I HN 0.073 nan 8.210 nan 0.000 0.442 208 D N 2.044 122.306 120.400 -0.230 0.000 2.218 208 D HA -0.076 4.564 4.640 -0.000 0.000 0.204 208 D C 0.752 176.968 176.300 -0.140 0.000 0.976 208 D CA 1.148 55.059 54.000 -0.148 0.000 0.853 208 D CB 0.074 40.810 40.800 -0.106 0.000 0.939 208 D HN 0.627 nan 8.370 nan 0.000 0.481 212 Q N 0.077 119.834 119.800 -0.072 0.000 2.077 212 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 212 Q C 2.277 178.238 176.000 -0.065 0.000 0.989 212 Q CA 2.175 57.939 55.803 -0.066 0.000 0.853 212 Q CB -0.437 28.271 28.738 -0.049 0.000 0.907 212 Q HN 0.578 nan 8.270 nan 0.000 0.418 213 V N 1.260 121.139 119.914 -0.058 0.000 2.252 213 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 213 V C 1.478 177.533 176.094 -0.064 0.000 1.056 213 V CA 2.331 64.600 62.300 -0.052 0.000 1.022 213 V CB -0.483 31.314 31.823 -0.043 0.000 0.641 213 V HN 0.369 nan 8.190 nan 0.000 0.445 214 D N -1.004 119.348 120.400 -0.080 0.000 2.178 214 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 214 D C 2.210 178.434 176.300 -0.127 0.000 0.974 214 D CA 0.610 54.550 54.000 -0.100 0.000 0.841 214 D CB -0.207 40.525 40.800 -0.114 0.000 0.953 214 D HN 0.107 nan 8.370 nan 0.000 0.478 215 K N 1.131 121.450 120.400 -0.135 0.000 2.032 215 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 215 K C 1.855 178.393 176.600 -0.103 0.000 1.048 215 K CA 1.186 57.386 56.287 -0.145 0.000 0.927 215 K CB -0.339 32.084 32.500 -0.128 0.000 0.712 215 K HN 0.087 nan 8.250 nan 0.000 0.441 216 K N 0.612 120.967 120.400 -0.075 0.000 2.026 216 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 216 K C 1.994 178.567 176.600 -0.046 0.000 1.048 216 K CA 1.354 57.610 56.287 -0.051 0.000 0.929 216 K CB -0.115 32.361 32.500 -0.041 0.000 0.713 216 K HN -0.078 nan 8.250 nan 0.000 0.439 217 K N 0.858 121.227 120.400 -0.051 0.000 2.360 217 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 217 K C 1.328 177.904 176.600 -0.040 0.000 1.046 217 K CA 0.901 57.163 56.287 -0.041 0.000 0.945 217 K CB 0.164 32.638 32.500 -0.042 0.000 0.750 217 K HN 0.136 nan 8.250 nan 0.000 0.464 218 V N 0.387 120.265 119.914 -0.060 0.000 3.528 218 V HA 0.057 4.176 4.120 -0.000 0.000 0.294 218 V C 1.952 178.024 176.094 -0.038 0.000 1.404 218 V CA 0.105 62.372 62.300 -0.054 0.000 1.065 218 V CB -0.170 31.596 31.823 -0.096 0.000 0.904 218 V HN 0.250 nan 8.190 nan 0.000 0.435 219 R N 1.791 122.271 120.500 -0.034 0.000 2.136 219 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 219 R C -0.456 175.856 176.300 0.020 0.000 1.131 219 R CA 3.025 59.119 56.100 -0.010 0.000 0.937 219 R CB -1.331 28.963 30.300 -0.009 0.000 0.863 219 R HN 0.423 nan 8.270 nan 0.000 0.435 220 P HA -0.192 nan 4.420 nan 0.000 0.216 220 P C 0.334 177.666 177.300 0.054 0.000 1.153 220 P CA 1.905 65.026 63.100 0.034 0.000 0.858 220 P CB -0.015 31.701 31.700 0.025 0.000 0.789 221 K N -1.370 119.064 120.400 0.056 0.000 2.155 221 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 221 K C 1.827 178.504 176.600 0.128 0.000 1.052 221 K CA 0.838 57.176 56.287 0.084 0.000 0.948 221 K CB -0.607 31.942 32.500 0.081 0.000 0.728 221 K HN 0.048 nan 8.250 nan 0.000 0.448 222 L N 2.045 123.336 121.223 0.113 0.000 2.056 222 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 222 L C 1.723 178.758 176.870 0.275 0.000 1.078 222 L CA 1.620 56.573 54.840 0.188 0.000 0.749 222 L CB -1.027 41.051 42.059 0.032 0.000 0.901 222 L HN 0.222 nan 8.230 nan 0.000 0.433 223 N N -0.324 118.470 118.700 0.157 0.000 2.188 223 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 223 N C 1.714 177.284 175.510 0.101 0.000 1.018 223 N CA 0.895 54.017 53.050 0.120 0.000 0.858 223 N CB -0.016 38.516 38.487 0.075 0.000 0.989 223 N HN 0.475 nan 8.380 nan 0.000 0.426 224 E N 0.378 120.637 120.200 0.098 0.000 2.085 224 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 224 E C 1.643 178.297 176.600 0.090 0.000 0.994 224 E CA 0.686 57.135 56.400 0.081 0.000 0.801 224 E CB 0.011 29.756 29.700 0.075 0.000 0.743 224 E HN 0.084 nan 8.360 nan 0.000 0.453 225 L N 0.518 121.819 121.223 0.129 0.000 2.141 225 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 225 L C 2.043 178.947 176.870 0.057 0.000 1.094 225 L CA 1.340 56.252 54.840 0.120 0.000 0.763 225 L CB -0.279 41.907 42.059 0.210 0.000 0.908 225 L HN 0.182 nan 8.230 nan 0.000 0.437 226 I N -1.175 119.418 120.570 0.038 0.000 2.394 226 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 226 I C 2.452 178.591 176.117 0.037 0.000 1.136 226 I CA 0.703 61.979 61.300 -0.039 0.000 1.425 226 I CB -0.237 37.732 38.000 -0.052 0.000 1.079 226 I HN 0.264 nan 8.210 nan 0.000 0.425 227 R N 0.777 121.306 120.500 0.047 0.000 2.070 227 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 227 R C 1.870 178.196 176.300 0.043 0.000 1.138 227 R CA 1.940 58.063 56.100 0.040 0.000 0.936 227 R CB -0.787 29.535 30.300 0.036 0.000 0.839 227 R HN 0.256 nan 8.270 nan 0.000 0.429 228 D N 0.038 120.471 120.400 0.054 0.000 2.149 228 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 228 D C 1.676 178.008 176.300 0.054 0.000 1.001 228 D CA 1.273 55.303 54.000 0.050 0.000 0.849 228 D CB -0.249 40.590 40.800 0.064 0.000 0.939 228 D HN 0.253 nan 8.370 nan 0.000 0.449 229 Y N 1.062 121.326 120.300 -0.060 0.000 2.200 229 Y HA -0.138 4.412 4.550 -0.000 0.000 0.290 229 Y C 1.845 177.694 175.900 -0.084 0.000 1.137 229 Y CA 1.144 59.193 58.100 -0.085 0.000 1.163 229 Y CB 0.241 38.617 38.460 -0.140 0.000 0.988 229 Y HN -0.213 nan 8.280 nan 0.000 0.518 230 K N 0.210 120.598 120.400 -0.020 0.000 2.442 230 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 230 K C 1.827 178.372 176.600 -0.093 0.000 1.044 230 K CA 0.866 57.101 56.287 -0.087 0.000 0.941 230 K CB -0.331 32.155 32.500 -0.023 0.000 0.759 230 K HN 0.422 nan 8.250 nan 0.000 0.472 231 A N 0.590 123.360 122.820 -0.084 0.000 2.208 231 A HA -0.025 4.295 4.320 -0.000 0.000 0.209 231 A C 2.031 179.567 177.584 -0.079 0.000 1.161 231 A CA 0.904 52.907 52.037 -0.058 0.000 0.782 231 A CB -0.345 18.634 19.000 -0.036 0.000 0.816 231 A HN 0.160 nan 8.150 nan 0.000 0.477 232 T N -0.121 114.333 114.554 -0.167 0.000 2.708 232 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 232 T C 0.898 175.637 174.700 0.065 0.000 1.037 232 T CA 1.351 63.376 62.100 -0.125 0.000 1.146 232 T CB -0.425 68.243 68.868 -0.333 0.000 0.865 232 T HN 0.726 nan 8.240 nan 0.000 0.435 233 H N 1.706 120.673 119.070 -0.171 0.000 2.595 233 H HA 0.358 4.914 4.556 -0.000 0.000 0.264 233 H C 0.501 175.785 175.328 -0.073 0.000 1.503 233 H CA -0.899 55.087 56.048 -0.104 0.000 1.142 233 H CB 0.012 29.723 29.762 -0.086 0.000 1.554 233 H HN 0.312 nan 8.280 nan 0.000 0.501 234 S N 0.000 115.719 115.700 0.031 0.000 2.498 234 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 234 S CA 0.000 58.205 58.200 0.008 0.000 1.107 234 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 234 S HN 0.000 nan 8.310 nan 0.000 0.517