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 1tu6_1_A DATA FIRST_RESID 115 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 115 A HA 0.000 nan 4.320 nan 0.000 0.244 115 A C 0.000 177.638 177.584 0.089 0.000 1.274 115 A CA 0.000 52.088 52.037 0.086 0.000 0.836 115 A CB 0.000 19.063 19.000 0.105 0.000 0.831 116 P HA 0.327 nan 4.420 nan 0.000 0.270 116 P C 0.032 177.414 177.300 0.137 0.000 1.223 116 P CA -0.267 62.870 63.100 0.062 0.000 0.785 116 P CB 0.603 32.294 31.700 -0.016 0.000 0.923 117 D N -0.899 119.539 120.400 0.064 0.000 2.218 117 D HA -0.053 4.587 4.640 0.000 0.000 0.204 117 D C 0.542 176.930 176.300 0.147 0.000 0.976 117 D CA 1.293 55.339 54.000 0.077 0.000 0.853 117 D CB 0.044 40.845 40.800 0.001 0.000 0.939 117 D HN 0.468 nan 8.370 nan 0.000 0.481 118 S N -0.900 114.791 115.700 -0.015 0.000 2.556 118 S HA 0.637 5.107 4.470 0.000 0.000 0.271 118 S C -0.916 173.372 174.600 -0.519 0.000 1.135 118 S CA -0.843 57.203 58.200 -0.257 0.000 0.858 118 S CB 2.690 65.787 63.200 -0.173 0.000 1.114 118 S HN -0.165 nan 8.310 nan 0.000 0.468 119 V N 1.480 120.887 119.914 -0.844 0.000 2.932 119 V HA 0.681 4.801 4.120 0.000 0.000 0.307 119 V C -1.674 174.085 176.094 -0.558 0.000 1.147 119 V CA -0.549 61.305 62.300 -0.743 0.000 0.951 119 V CB 2.163 33.444 31.823 -0.904 0.000 1.031 119 V HN 1.050 nan 8.190 nan 0.000 0.426 120 D N 1.614 121.716 120.400 -0.496 0.000 2.323 120 D HA 0.318 4.958 4.640 0.000 0.000 0.242 120 D C -0.080 176.017 176.300 -0.337 0.000 1.347 120 D CA -0.354 53.463 54.000 -0.306 0.000 0.988 120 D CB 1.052 41.731 40.800 -0.201 0.000 1.314 120 D HN 0.444 nan 8.370 nan 0.000 0.564 121 Y N 1.774 122.000 120.300 -0.124 0.000 2.569 121 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 121 Y C 2.273 178.128 175.900 -0.075 0.000 1.144 121 Y CA 0.853 58.859 58.100 -0.157 0.000 1.321 121 Y CB 0.078 38.504 38.460 -0.058 0.000 0.982 121 Y HN 0.276 nan 8.280 nan 0.000 0.558 122 R N 0.145 120.683 120.500 0.062 0.000 2.092 122 R HA -0.140 4.200 4.340 0.000 0.000 0.231 122 R C 1.966 178.273 176.300 0.011 0.000 1.119 122 R CA 1.395 57.524 56.100 0.048 0.000 0.970 122 R CB -0.184 30.085 30.300 -0.051 0.000 0.864 122 R HN 0.312 nan 8.270 nan 0.000 0.440 123 K N 0.642 121.009 120.400 -0.055 0.000 2.211 123 K HA -0.096 4.224 4.320 0.000 0.000 0.203 123 K C 1.544 178.116 176.600 -0.046 0.000 1.050 123 K CA 1.050 57.300 56.287 -0.062 0.000 0.945 123 K CB 0.093 32.530 32.500 -0.106 0.000 0.732 123 K HN 0.122 nan 8.250 nan 0.000 0.451 124 K N -0.226 120.128 120.400 -0.076 0.000 2.444 124 K HA 0.059 4.379 4.320 0.000 0.000 0.193 124 K C 0.649 177.344 176.600 0.157 0.000 1.024 124 K CA 0.458 56.701 56.287 -0.073 0.000 1.077 124 K CB 0.629 32.893 32.500 -0.394 0.000 0.833 124 K HN 0.283 nan 8.250 nan 0.000 0.517 125 G N 1.145 110.059 108.800 0.190 0.000 2.182 125 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 125 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 125 G C 0.216 175.367 174.900 0.417 0.000 1.042 125 G CA 0.010 45.262 45.100 0.254 0.000 0.775 125 G HN 0.523 nan 8.290 nan 0.000 0.501 126 Y N -1.189 119.176 120.300 0.109 0.000 2.457 126 Y HA 0.380 4.930 4.550 0.000 0.000 0.263 126 Y C 1.075 177.020 175.900 0.075 0.000 1.164 126 Y CA -0.207 57.942 58.100 0.081 0.000 1.274 126 Y CB 1.041 39.548 38.460 0.080 0.000 1.097 126 Y HN 0.205 nan 8.280 nan 0.000 0.523 127 V N 1.146 121.217 119.914 0.262 0.000 2.444 127 V HA 0.181 4.301 4.120 0.000 0.000 0.294 127 V C 0.280 176.472 176.094 0.164 0.000 1.022 127 V CA -1.096 61.327 62.300 0.205 0.000 0.850 127 V CB 1.362 33.334 31.823 0.249 0.000 0.992 127 V HN 0.190 nan 8.190 nan 0.000 0.426 128 T N 3.873 118.503 114.554 0.128 0.000 2.766 128 T HA 0.436 4.786 4.350 0.000 0.000 0.295 128 T C -2.341 172.429 174.700 0.117 0.000 1.024 128 T CA -1.355 60.807 62.100 0.103 0.000 1.018 128 T CB 0.734 69.647 68.868 0.075 0.000 1.002 128 T HN 0.446 nan 8.240 nan 0.000 0.532 129 P HA 0.215 nan 4.420 nan 0.000 0.271 129 P C -0.520 176.820 177.300 0.067 0.000 1.233 129 P CA -0.594 62.565 63.100 0.099 0.000 0.789 129 P CB 0.227 31.974 31.700 0.079 0.000 0.951 130 V N 2.905 122.847 119.914 0.047 0.000 2.572 130 V HA 0.062 4.182 4.120 0.000 0.000 0.291 130 V C 0.804 176.874 176.094 -0.039 0.000 1.039 130 V CA 0.372 62.648 62.300 -0.041 0.000 1.055 130 V CB -0.033 31.748 31.823 -0.069 0.000 0.969 130 V HN 0.450 nan 8.190 nan 0.000 0.482 131 K N 3.259 123.596 120.400 -0.105 0.000 2.210 131 K HA 0.449 4.769 4.320 0.000 0.000 0.236 131 K C -0.350 176.084 176.600 -0.278 0.000 1.016 131 K CA -0.883 55.315 56.287 -0.147 0.000 0.913 131 K CB 0.950 33.385 32.500 -0.108 0.000 1.141 131 K HN 0.553 nan 8.250 nan 0.000 0.462 132 N N 1.817 120.356 118.700 -0.269 0.000 2.491 132 N HA 0.030 4.770 4.740 0.000 0.000 0.274 132 N C 0.342 175.665 175.510 -0.312 0.000 1.023 132 N CA -0.086 52.831 53.050 -0.222 0.000 0.902 132 N CB 1.310 39.763 38.487 -0.056 0.000 1.267 132 N HN 0.529 nan 8.380 nan 0.000 0.503 133 Q N 2.491 122.012 119.800 -0.464 0.000 2.435 133 Q HA 0.177 4.517 4.340 0.000 0.000 0.207 133 Q C 0.976 177.066 176.000 0.151 0.000 0.956 133 Q CA 0.529 56.139 55.803 -0.321 0.000 0.917 133 Q CB 0.030 28.527 28.738 -0.402 0.000 0.997 133 Q HN 0.697 nan 8.270 nan 0.000 0.497 134 G N 1.726 110.558 108.800 0.053 0.000 2.569 134 G HA2 -0.353 3.607 3.960 0.000 0.000 0.259 134 G HA3 -0.353 3.607 3.960 0.000 0.000 0.259 134 G C -0.506 174.405 174.900 0.018 0.000 1.263 134 G CA 0.083 45.217 45.100 0.057 0.000 0.928 134 G HN 0.455 nan 8.290 nan 0.000 0.572 135 Q N -0.183 119.626 119.800 0.015 0.000 3.170 135 Q HA 0.441 4.781 4.340 0.000 0.000 0.346 135 Q C -0.065 175.950 176.000 0.025 0.000 1.333 135 Q CA 0.150 55.949 55.803 -0.007 0.000 0.958 135 Q CB 0.222 28.947 28.738 -0.021 0.000 1.600 135 Q HN 0.697 nan 8.270 nan 0.000 0.482 136 c N -0.818 117.824 118.600 0.070 0.000 2.642 136 c HA 0.570 5.140 4.570 0.000 0.000 0.344 136 c C 0.887 175.060 174.090 0.137 0.000 1.110 136 c CA -0.528 55.866 56.329 0.107 0.000 1.298 136 c CB 0.946 43.549 42.510 0.155 0.000 1.827 136 c HN 0.718 nan 8.230 nan 0.000 0.467 137 G N 3.950 112.832 108.800 0.136 0.000 3.197 137 G HA2 0.299 4.259 3.960 0.000 0.000 0.257 137 G HA3 0.299 4.259 3.960 0.000 0.000 0.257 137 G C 0.797 175.840 174.900 0.238 0.000 0.835 137 G CA 0.473 45.677 45.100 0.173 0.000 2.001 137 G HN 1.291 nan 8.290 nan 0.000 0.625 138 S N -1.050 114.736 115.700 0.142 0.000 2.574 138 S HA -0.031 4.439 4.470 0.000 0.000 0.242 138 S C 2.127 176.590 174.600 -0.228 0.000 0.982 138 S CA 0.160 58.273 58.200 -0.145 0.000 0.977 138 S CB -0.856 62.335 63.200 -0.014 0.000 0.814 138 S HN 0.737 nan 8.310 nan 0.000 0.464 139 C N 1.054 120.352 119.300 -0.004 0.000 2.403 139 C HA -0.086 4.374 4.460 0.000 0.000 0.277 139 C C 2.680 177.580 174.990 -0.149 0.000 1.248 139 C CA 0.633 59.613 59.018 -0.064 0.000 1.762 139 C CB -2.077 25.598 27.740 -0.108 0.000 2.014 139 C HN 0.895 nan 8.230 nan 0.000 0.486 140 W N 2.377 123.608 121.300 -0.116 0.000 2.374 140 W HA 0.058 4.718 4.660 0.000 0.000 0.288 140 W C 2.161 178.575 176.519 -0.176 0.000 1.218 140 W CA 1.254 58.491 57.345 -0.180 0.000 1.245 140 W CB -1.395 27.937 29.460 -0.212 0.000 1.126 140 W HN 0.480 nan 8.180 nan 0.000 0.545 141 A N 0.691 122.804 122.820 -1.180 0.000 1.929 141 A HA -0.021 4.299 4.320 0.000 0.000 0.216 141 A C 1.856 179.032 177.584 -0.681 0.000 1.176 141 A CA 1.130 52.485 52.037 -1.137 0.000 0.628 141 A CB -1.300 16.769 19.000 -1.551 0.000 0.816 141 A HN 0.198 nan 8.150 nan 0.000 0.444 142 F N 0.027 119.683 119.950 -0.490 0.000 2.146 142 F HA -0.117 4.410 4.527 0.000 0.000 0.298 142 F C 2.965 178.624 175.800 -0.235 0.000 1.096 142 F CA 1.527 59.321 58.000 -0.343 0.000 1.275 142 F CB -0.357 38.434 39.000 -0.348 0.000 1.008 142 F HN 0.268 nan 8.300 nan 0.000 0.480 143 S N -0.530 115.132 115.700 -0.062 0.000 2.359 143 S HA -0.200 4.270 4.470 0.000 0.000 0.224 143 S C 2.338 176.941 174.600 0.006 0.000 1.035 143 S CA 1.924 60.095 58.200 -0.048 0.000 1.018 143 S CB -0.537 62.614 63.200 -0.083 0.000 0.876 143 S HN 0.311 nan 8.310 nan 0.000 0.448 144 S N 1.143 116.808 115.700 -0.058 0.000 2.348 144 S HA -0.119 4.351 4.470 0.000 0.000 0.221 144 S C 2.069 176.743 174.600 0.124 0.000 1.033 144 S CA 1.562 59.764 58.200 0.003 0.000 1.010 144 S CB -0.812 62.265 63.200 -0.205 0.000 0.891 144 S HN 0.718 nan 8.310 nan 0.000 0.442 145 V N 0.928 120.818 119.914 -0.039 0.000 2.490 145 V HA 0.000 4.120 4.120 0.000 0.000 0.250 145 V C 2.243 178.352 176.094 0.024 0.000 1.061 145 V CA 1.887 64.169 62.300 -0.029 0.000 1.064 145 V CB -1.713 30.012 31.823 -0.163 0.000 0.670 145 V HN 0.426 nan 8.190 nan 0.000 0.461 146 G N 0.132 108.951 108.800 0.032 0.000 2.418 146 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 146 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 146 G C 1.724 176.670 174.900 0.077 0.000 1.158 146 G CA 1.228 46.362 45.100 0.057 0.000 0.771 146 G HN 0.877 nan 8.290 nan 0.000 0.545 147 A N 0.381 123.277 122.820 0.125 0.000 1.930 147 A HA 0.175 4.495 4.320 0.000 0.000 0.217 147 A C 2.425 180.047 177.584 0.063 0.000 1.175 147 A CA 1.092 53.203 52.037 0.123 0.000 0.627 147 A CB -0.333 18.813 19.000 0.243 0.000 0.815 147 A HN 0.349 nan 8.150 nan 0.000 0.443 148 L N -0.704 120.581 121.223 0.105 0.000 2.056 148 L HA -0.184 4.156 4.340 0.000 0.000 0.207 148 L C 2.517 179.391 176.870 0.006 0.000 1.078 148 L CA 1.527 56.399 54.840 0.053 0.000 0.749 148 L CB -0.552 41.570 42.059 0.105 0.000 0.901 148 L HN 0.449 nan 8.230 nan 0.000 0.433 149 E N -0.021 120.186 120.200 0.012 0.000 2.153 149 E HA -0.165 4.186 4.350 0.000 0.000 0.194 149 E C 2.219 178.786 176.600 -0.055 0.000 0.988 149 E CA 0.965 57.358 56.400 -0.011 0.000 0.811 149 E CB -0.270 29.438 29.700 0.013 0.000 0.746 149 E HN 0.562 nan 8.360 nan 0.000 0.466 150 G N 1.020 109.792 108.800 -0.048 0.000 2.404 150 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 150 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 150 G C 1.540 176.314 174.900 -0.211 0.000 1.174 150 G CA 0.341 45.377 45.100 -0.106 0.000 0.780 150 G HN 0.079 nan 8.290 nan 0.000 0.537 151 Q N -0.251 119.466 119.800 -0.139 0.000 2.172 151 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 151 Q C 2.526 178.442 176.000 -0.140 0.000 0.964 151 Q CA 0.548 56.269 55.803 -0.137 0.000 0.855 151 Q CB -0.505 28.181 28.738 -0.088 0.000 0.918 151 Q HN 0.473 nan 8.270 nan 0.000 0.444 152 L N 1.369 122.522 121.223 -0.117 0.000 2.056 152 L HA -0.168 4.172 4.340 0.000 0.000 0.207 152 L C 2.271 179.053 176.870 -0.147 0.000 1.078 152 L CA 1.910 56.692 54.840 -0.097 0.000 0.749 152 L CB -0.465 41.559 42.059 -0.058 0.000 0.901 152 L HN -0.004 nan 8.230 nan 0.000 0.433 153 K N 0.204 120.467 120.400 -0.229 0.000 2.057 153 K HA -0.228 4.092 4.320 0.000 0.000 0.207 153 K C 2.246 178.598 176.600 -0.414 0.000 1.049 153 K CA 1.881 57.975 56.287 -0.322 0.000 0.931 153 K CB -0.343 31.886 32.500 -0.451 0.000 0.714 153 K HN 0.338 nan 8.250 nan 0.000 0.440 154 K N 0.122 120.222 120.400 -0.500 0.000 2.211 154 K HA -0.119 4.201 4.320 0.000 0.000 0.203 154 K C 1.970 178.486 176.600 -0.140 0.000 1.050 154 K CA 1.329 57.412 56.287 -0.340 0.000 0.945 154 K CB 0.008 32.367 32.500 -0.235 0.000 0.732 154 K HN 0.140 nan 8.250 nan 0.000 0.451 155 K N -0.460 119.867 120.400 -0.123 0.000 2.202 155 K HA -0.028 4.292 4.320 0.000 0.000 0.201 155 K C 1.572 178.140 176.600 -0.052 0.000 1.051 155 K CA 1.418 57.665 56.287 -0.067 0.000 0.977 155 K CB 0.350 32.817 32.500 -0.054 0.000 0.792 155 K HN 0.207 nan 8.250 nan 0.000 0.469 156 T N -4.154 110.361 114.554 -0.065 0.000 2.990 156 T HA 0.239 4.589 4.350 0.000 0.000 0.250 156 T C 1.272 175.948 174.700 -0.041 0.000 1.041 156 T CA 0.532 62.606 62.100 -0.043 0.000 1.010 156 T CB 0.737 69.583 68.868 -0.036 0.000 1.003 156 T HN 0.317 nan 8.240 nan 0.000 0.499 157 G N 2.382 111.142 108.800 -0.066 0.000 2.179 157 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 157 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 157 G C -0.074 174.803 174.900 -0.038 0.000 0.977 157 G CA 0.373 45.446 45.100 -0.046 0.000 0.641 157 G HN 0.984 nan 8.290 nan 0.000 0.533 158 K N -0.380 119.992 120.400 -0.047 0.000 2.244 158 K HA 0.808 5.128 4.320 0.000 0.000 0.260 158 K C -0.822 175.755 176.600 -0.038 0.000 0.951 158 K CA -1.303 54.968 56.287 -0.027 0.000 0.826 158 K CB 2.636 35.128 32.500 -0.014 0.000 1.108 158 K HN 0.288 nan 8.250 nan 0.000 0.433 159 L N 5.621 126.836 121.223 -0.013 0.000 2.287 159 L HA 0.496 4.836 4.340 0.000 0.000 0.287 159 L C -1.203 175.674 176.870 0.013 0.000 1.022 159 L CA -0.424 54.414 54.840 -0.003 0.000 0.814 159 L CB 0.898 42.974 42.059 0.028 0.000 1.217 159 L HN 0.834 nan 8.230 nan 0.000 0.420 160 L N 1.808 123.037 121.223 0.010 0.000 2.465 160 L HA 0.683 5.023 4.340 0.000 0.000 0.257 160 L C -1.001 175.882 176.870 0.020 0.000 0.988 160 L CA -1.063 53.789 54.840 0.019 0.000 0.827 160 L CB 1.823 43.892 42.059 0.016 0.000 1.397 160 L HN 0.345 nan 8.230 nan 0.000 0.410 161 N N 2.291 121.006 118.700 0.026 0.000 2.475 161 N HA 0.458 5.198 4.740 0.000 0.000 0.267 161 N C -0.622 174.893 175.510 0.009 0.000 1.169 161 N CA -0.030 53.032 53.050 0.020 0.000 0.947 161 N CB 1.455 39.960 38.487 0.029 0.000 1.061 161 N HN 0.532 nan 8.380 nan 0.000 0.466 162 L N 0.255 121.471 121.223 -0.011 0.000 2.431 162 L HA 0.291 4.631 4.340 0.000 0.000 0.260 162 L C 1.058 177.887 176.870 -0.068 0.000 1.098 162 L CA -0.700 54.131 54.840 -0.015 0.000 0.800 162 L CB 0.964 43.018 42.059 -0.009 0.000 1.210 162 L HN 0.392 nan 8.230 nan 0.000 0.465 163 S N 1.897 117.558 115.700 -0.065 0.000 2.411 163 S HA 0.250 4.720 4.470 0.000 0.000 0.304 163 S C -1.474 172.943 174.600 -0.305 0.000 1.098 163 S CA -1.526 56.585 58.200 -0.148 0.000 1.068 163 S CB 0.604 63.751 63.200 -0.089 0.000 1.032 163 S HN 0.351 nan 8.310 nan 0.000 0.511 164 P HA -0.093 nan 4.420 nan 0.000 0.222 164 P C 1.220 178.217 177.300 -0.505 0.000 1.153 164 P CA 0.618 63.297 63.100 -0.703 0.000 0.798 164 P CB 0.280 31.105 31.700 -1.458 0.000 0.796 165 Q N 1.160 120.757 119.800 -0.339 0.000 2.124 165 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 165 Q C 2.214 177.812 176.000 -0.669 0.000 0.977 165 Q CA 1.867 57.459 55.803 -0.352 0.000 0.850 165 Q CB -1.207 27.355 28.738 -0.294 0.000 0.901 165 Q HN 0.250 nan 8.270 nan 0.000 0.429 166 N N -1.168 116.982 118.700 -0.916 0.000 2.094 166 N HA -0.185 4.555 4.740 0.000 0.000 0.191 166 N C 1.572 176.894 175.510 -0.313 0.000 1.023 166 N CA 1.314 53.942 53.050 -0.704 0.000 0.857 166 N CB -0.068 38.282 38.487 -0.229 0.000 1.013 166 N HN 0.283 nan 8.380 nan 0.000 0.426 167 L N 0.125 121.172 121.223 -0.293 0.000 2.027 167 L HA -0.114 4.226 4.340 0.000 0.000 0.206 167 L C 2.425 179.241 176.870 -0.089 0.000 1.074 167 L CA 0.663 55.373 54.840 -0.217 0.000 0.745 167 L CB -0.631 41.278 42.059 -0.251 0.000 0.898 167 L HN 0.071 nan 8.230 nan 0.000 0.433 168 V N 0.309 120.105 119.914 -0.197 0.000 2.282 168 V HA -0.331 3.789 4.120 0.000 0.000 0.249 168 V C 2.061 178.180 176.094 0.043 0.000 1.057 168 V CA 2.166 64.472 62.300 0.010 0.000 1.032 168 V CB -0.539 31.242 31.823 -0.070 0.000 0.645 168 V HN 0.471 nan 8.190 nan 0.000 0.447 169 D N -1.258 119.115 120.400 -0.046 0.000 2.234 169 D HA -0.054 4.586 4.640 0.000 0.000 0.205 169 D C 1.865 178.151 176.300 -0.023 0.000 0.962 169 D CA 1.337 55.342 54.000 0.007 0.000 0.855 169 D CB -0.138 40.723 40.800 0.102 0.000 0.951 169 D HN 0.509 nan 8.370 nan 0.000 0.500 170 c N 0.129 118.640 118.600 -0.147 0.000 3.019 170 c HA 0.210 4.780 4.570 0.000 0.000 0.295 170 c C 1.040 174.828 174.090 -0.503 0.000 1.256 170 c CA -0.446 55.707 56.329 -0.292 0.000 1.706 170 c CB 0.256 42.552 42.510 -0.356 0.000 2.153 170 c HN -0.036 nan 8.230 nan 0.000 0.618 171 V N 2.856 122.498 119.914 -0.453 0.000 2.287 171 V HA 0.066 4.186 4.120 0.000 0.000 0.246 171 V C 1.224 177.219 176.094 -0.166 0.000 1.165 171 V CA 0.688 62.790 62.300 -0.329 0.000 1.088 171 V CB -0.038 31.674 31.823 -0.185 0.000 1.242 171 V HN 0.511 nan 8.190 nan 0.000 0.497 172 S N 3.008 118.640 115.700 -0.113 0.000 2.400 172 S HA -0.190 4.280 4.470 0.000 0.000 0.232 172 S C 1.773 176.326 174.600 -0.078 0.000 1.025 172 S CA 1.472 59.632 58.200 -0.067 0.000 0.993 172 S CB -0.065 63.119 63.200 -0.027 0.000 0.808 172 S HN 0.852 nan 8.310 nan 0.000 0.478 173 E N 0.840 120.986 120.200 -0.089 0.000 2.274 173 E HA 0.025 4.375 4.350 0.000 0.000 0.194 173 E C 0.293 176.803 176.600 -0.151 0.000 0.996 173 E CA 0.234 56.577 56.400 -0.095 0.000 0.840 173 E CB -0.008 29.645 29.700 -0.078 0.000 0.772 173 E HN 0.382 nan 8.360 nan 0.000 0.491 174 N N 0.805 119.355 118.700 -0.250 0.000 2.448 174 N HA 0.051 4.791 4.740 0.000 0.000 0.274 174 N C -0.063 175.276 175.510 -0.284 0.000 1.239 174 N CA -0.109 52.685 53.050 -0.427 0.000 0.982 174 N CB 0.612 38.539 38.487 -0.934 0.000 1.199 174 N HN -0.109 nan 8.380 nan 0.000 0.576 175 D N -0.117 120.102 120.400 -0.303 0.000 2.615 175 D HA 0.235 4.875 4.640 0.000 0.000 0.236 175 D C 1.280 177.581 176.300 0.002 0.000 1.233 175 D CA -0.094 53.831 54.000 -0.125 0.000 0.829 175 D CB -0.272 40.459 40.800 -0.115 0.000 1.024 175 D HN 0.696 nan 8.370 nan 0.000 0.490 176 G N 1.090 109.949 108.800 0.098 0.000 2.665 176 G HA2 -0.425 3.535 3.960 0.000 0.000 0.326 176 G HA3 -0.425 3.535 3.960 0.000 0.000 0.326 176 G C 1.333 176.433 174.900 0.333 0.000 1.231 176 G CA 0.552 45.804 45.100 0.255 0.000 0.992 176 G HN 0.447 nan 8.290 nan 0.000 0.549 177 c N 2.178 120.889 118.600 0.184 0.000 2.546 177 c HA 0.464 5.034 4.570 0.000 0.000 0.275 177 c C 2.440 176.618 174.090 0.146 0.000 1.393 177 c CA 0.842 57.270 56.329 0.166 0.000 1.703 177 c CB -1.196 41.369 42.510 0.091 0.000 1.710 177 c HN 1.048 nan 8.230 nan 0.000 0.581 178 G N -0.454 108.420 108.800 0.124 0.000 3.277 178 G HA2 0.498 4.458 3.960 0.000 0.000 0.243 178 G HA3 0.498 4.458 3.960 0.000 0.000 0.243 178 G C 0.594 175.512 174.900 0.031 0.000 1.107 178 G CA 0.742 45.877 45.100 0.058 0.000 0.771 178 G HN 0.807 nan 8.290 nan 0.000 0.544 179 G N -1.935 106.934 108.800 0.114 0.000 2.479 179 G HA2 0.517 4.477 3.960 0.000 0.000 0.686 179 G HA3 0.517 4.477 3.960 0.000 0.000 0.686 179 G C -0.145 174.361 174.900 -0.656 0.000 1.295 179 G CA -0.296 44.778 45.100 -0.044 0.000 0.922 179 G HN 1.684 nan 8.290 nan 0.000 0.582 180 G N -1.713 106.447 108.800 -1.066 0.000 2.328 180 G HA2 0.638 4.598 3.960 0.000 0.000 0.295 180 G HA3 0.638 4.598 3.960 0.000 0.000 0.295 180 G C -1.619 172.650 174.900 -1.053 0.000 1.413 180 G CA -0.542 43.698 45.100 -1.434 0.000 0.817 180 G HN 1.165 nan 8.290 nan 0.000 0.546 181 Y N 0.382 120.310 120.300 -0.619 0.000 2.323 181 Y HA 0.449 4.999 4.550 0.000 0.000 0.331 181 Y C 1.870 177.559 175.900 -0.352 0.000 1.092 181 Y CA -0.550 57.327 58.100 -0.372 0.000 1.150 181 Y CB 1.882 40.155 38.460 -0.312 0.000 1.200 181 Y HN 0.446 nan 8.280 nan 0.000 0.472 182 M N 0.523 120.031 119.600 -0.153 0.000 2.159 182 M HA -0.157 4.323 4.480 0.000 0.000 0.263 182 M C 2.133 177.966 176.300 -0.778 0.000 1.063 182 M CA 1.948 56.997 55.300 -0.419 0.000 1.110 182 M CB -0.691 31.691 32.600 -0.364 0.000 1.374 182 M HN 0.837 nan 8.290 nan 0.000 0.411 183 T N -1.864 112.395 114.554 -0.492 0.000 2.833 183 T HA -0.098 4.252 4.350 0.000 0.000 0.269 183 T C 1.774 176.183 174.700 -0.484 0.000 1.054 183 T CA 1.474 63.172 62.100 -0.670 0.000 1.135 183 T CB -0.529 67.893 68.868 -0.743 0.000 0.869 183 T HN 0.268 nan 8.240 nan 0.000 0.466 184 N N 2.081 120.607 118.700 -0.289 0.000 2.188 184 N HA 0.114 4.854 4.740 0.000 0.000 0.184 184 N C 2.219 177.678 175.510 -0.086 0.000 1.018 184 N CA 1.373 54.328 53.050 -0.158 0.000 0.858 184 N CB -0.728 37.667 38.487 -0.153 0.000 0.989 184 N HN 0.630 nan 8.380 nan 0.000 0.426 185 A N 0.596 123.319 122.820 -0.162 0.000 1.873 185 A HA -0.071 4.249 4.320 0.000 0.000 0.215 185 A C 1.843 179.472 177.584 0.074 0.000 1.186 185 A CA 0.954 52.981 52.037 -0.018 0.000 0.616 185 A CB -0.771 18.191 19.000 -0.063 0.000 0.823 185 A HN 0.127 nan 8.150 nan 0.000 0.442 186 F N 0.080 120.049 119.950 0.032 0.000 2.134 186 F HA -0.166 4.361 4.527 0.000 0.000 0.299 186 F C 2.574 178.430 175.800 0.093 0.000 1.097 186 F CA 1.242 59.270 58.000 0.047 0.000 1.264 186 F CB -1.127 37.871 39.000 -0.003 0.000 1.001 186 F HN 0.385 nan 8.300 nan 0.000 0.479 187 Q N -0.726 119.230 119.800 0.260 0.000 2.084 187 Q HA -0.278 4.062 4.340 0.000 0.000 0.202 187 Q C 2.323 178.410 176.000 0.145 0.000 0.978 187 Q CA 1.886 57.824 55.803 0.224 0.000 0.844 187 Q CB -0.586 28.259 28.738 0.178 0.000 0.898 187 Q HN 0.508 nan 8.270 nan 0.000 0.426 188 Y N 0.426 120.751 120.300 0.042 0.000 2.097 188 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 188 Y C 1.945 177.843 175.900 -0.004 0.000 1.152 188 Y CA 1.806 59.909 58.100 0.005 0.000 1.136 188 Y CB -0.565 37.892 38.460 -0.006 0.000 0.975 188 Y HN -0.038 nan 8.280 nan 0.000 0.498 189 V N 1.294 121.110 119.914 -0.163 0.000 2.332 189 V HA -0.367 3.753 4.120 0.000 0.000 0.248 189 V C 2.502 178.468 176.094 -0.213 0.000 1.055 189 V CA 2.338 64.484 62.300 -0.258 0.000 1.038 189 V CB -0.977 30.872 31.823 0.043 0.000 0.651 189 V HN 0.579 nan 8.190 nan 0.000 0.450 190 Q N 0.043 119.801 119.800 -0.070 0.000 1.993 190 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 190 Q C 2.281 178.222 176.000 -0.099 0.000 0.984 190 Q CA 1.634 57.410 55.803 -0.044 0.000 0.837 190 Q CB -0.060 28.698 28.738 0.032 0.000 0.902 190 Q HN 0.444 nan 8.270 nan 0.000 0.423 191 K N 0.504 120.839 120.400 -0.108 0.000 2.283 191 K HA -0.109 4.211 4.320 0.000 0.000 0.202 191 K C 1.490 177.977 176.600 -0.189 0.000 1.048 191 K CA 1.161 57.383 56.287 -0.108 0.000 0.948 191 K CB -0.349 32.117 32.500 -0.056 0.000 0.742 191 K HN 0.270 nan 8.250 nan 0.000 0.458 192 N N 0.934 119.408 118.700 -0.378 0.000 2.422 192 N HA -0.037 4.703 4.740 0.000 0.000 0.181 192 N C -0.314 174.999 175.510 -0.329 0.000 1.080 192 N CA 0.107 52.862 53.050 -0.491 0.000 0.893 192 N CB 0.184 38.013 38.487 -1.097 0.000 0.973 192 N HN 0.044 nan 8.380 nan 0.000 0.456 193 R N -1.876 118.492 120.500 -0.220 0.000 3.878 193 R HA -0.125 4.215 4.340 0.000 0.000 0.330 193 R C -0.093 176.166 176.300 -0.068 0.000 1.186 193 R CA 0.472 56.510 56.100 -0.103 0.000 0.885 193 R CB -1.905 28.368 30.300 -0.044 0.000 1.377 193 R HN 0.414 nan 8.270 nan 0.000 0.523 194 G N -0.427 108.286 108.800 -0.145 0.000 2.350 194 G HA2 0.366 4.326 3.960 0.000 0.000 0.304 194 G HA3 0.366 4.326 3.960 0.000 0.000 0.304 194 G C -1.593 173.285 174.900 -0.037 0.000 1.421 194 G CA -0.439 44.649 45.100 -0.020 0.000 0.934 194 G HN 0.124 nan 8.290 nan 0.000 0.632 195 I N 0.184 120.851 120.570 0.162 0.000 2.686 195 I HA 0.454 4.624 4.170 0.000 0.000 0.295 195 I C -1.055 175.251 176.117 0.314 0.000 1.114 195 I CA -0.998 60.454 61.300 0.254 0.000 1.038 195 I CB 1.975 40.069 38.000 0.157 0.000 1.238 195 I HN 0.523 nan 8.210 nan 0.000 0.420 196 D N 4.401 125.033 120.400 0.387 0.000 2.358 196 D HA 0.223 4.863 4.640 0.000 0.000 0.244 196 D C -0.012 176.378 176.300 0.151 0.000 1.163 196 D CA 0.111 54.259 54.000 0.246 0.000 0.945 196 D CB 1.487 42.465 40.800 0.297 0.000 1.152 196 D HN 0.591 nan 8.370 nan 0.000 0.451 197 S N -0.085 115.679 115.700 0.107 0.000 2.632 197 S HA 0.065 4.535 4.470 0.000 0.000 0.267 197 S C 1.107 175.756 174.600 0.081 0.000 1.276 197 S CA -0.526 57.717 58.200 0.071 0.000 0.998 197 S CB 1.710 64.941 63.200 0.053 0.000 0.953 197 S HN 0.462 nan 8.310 nan 0.000 0.547 198 E N 0.834 121.065 120.200 0.053 0.000 2.077 198 E HA -0.177 4.173 4.350 0.000 0.000 0.193 198 E C 1.030 177.682 176.600 0.087 0.000 0.989 198 E CA 1.931 58.366 56.400 0.058 0.000 0.800 198 E CB -0.530 29.193 29.700 0.038 0.000 0.746 198 E HN 0.714 nan 8.360 nan 0.000 0.452 199 D N -0.172 120.269 120.400 0.069 0.000 2.178 199 D HA -0.092 4.548 4.640 0.000 0.000 0.201 199 D C 1.598 177.937 176.300 0.065 0.000 0.980 199 D CA 1.554 55.590 54.000 0.062 0.000 0.842 199 D CB -0.325 40.501 40.800 0.043 0.000 0.948 199 D HN 0.366 nan 8.370 nan 0.000 0.472 200 A N -1.274 121.590 122.820 0.074 0.000 2.123 200 A HA -0.024 4.296 4.320 0.000 0.000 0.214 200 A C 0.692 178.340 177.584 0.106 0.000 1.152 200 A CA 0.329 52.400 52.037 0.056 0.000 0.728 200 A CB -0.094 18.925 19.000 0.032 0.000 0.814 200 A HN 0.376 nan 8.150 nan 0.000 0.464 201 Y N 0.145 120.452 120.300 0.012 0.000 2.516 201 Y HA 0.282 4.832 4.550 0.000 0.000 0.329 201 Y C -2.969 172.953 175.900 0.036 0.000 1.095 201 Y CA -2.756 55.357 58.100 0.021 0.000 1.213 201 Y CB 1.117 39.600 38.460 0.039 0.000 1.109 201 Y HN 0.115 nan 8.280 nan 0.000 0.630 202 P HA -0.137 nan 4.420 nan 0.000 0.266 202 P C -1.029 176.385 177.300 0.190 0.000 1.193 202 P CA 0.541 63.753 63.100 0.186 0.000 0.770 202 P CB 0.395 32.174 31.700 0.132 0.000 0.836 203 Y N 3.387 123.708 120.300 0.035 0.000 2.402 203 Y HA 0.223 4.773 4.550 0.000 0.000 0.333 203 Y C 1.170 177.099 175.900 0.049 0.000 1.076 203 Y CA 0.067 58.177 58.100 0.016 0.000 1.299 203 Y CB 0.497 38.988 38.460 0.051 0.000 1.197 203 Y HN 0.187 nan 8.280 nan 0.000 0.517 204 V N 2.084 121.686 119.914 -0.520 0.000 3.556 204 V HA 0.413 4.533 4.120 0.000 0.000 0.287 204 V C 1.118 176.921 176.094 -0.485 0.000 1.422 204 V CA 0.435 62.523 62.300 -0.354 0.000 1.038 204 V CB 0.135 31.860 31.823 -0.163 0.000 0.850 204 V HN 1.249 nan 8.190 nan 0.000 0.437 205 G N 0.837 109.039 108.800 -0.997 0.000 2.157 205 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 205 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 205 G C -0.013 174.743 174.900 -0.239 0.000 0.979 205 G CA 0.587 45.367 45.100 -0.535 0.000 0.650 205 G HN 1.221 nan 8.290 nan 0.000 0.529 206 Q N -1.059 118.603 119.800 -0.230 0.000 2.482 206 Q HA 0.669 5.009 4.340 0.000 0.000 0.286 206 Q C -0.796 175.160 176.000 -0.074 0.000 1.007 206 Q CA -0.982 54.763 55.803 -0.097 0.000 0.801 206 Q CB 1.337 30.036 28.738 -0.066 0.000 1.455 206 Q HN 0.237 nan 8.270 nan 0.000 0.398 207 E N 0.857 121.045 120.200 -0.021 0.000 2.360 207 E HA 0.089 4.439 4.350 0.000 0.000 0.269 207 E C -0.717 175.887 176.600 0.006 0.000 1.022 207 E CA 0.125 56.526 56.400 0.002 0.000 0.887 207 E CB 0.702 30.417 29.700 0.026 0.000 0.990 207 E HN 0.429 nan 8.360 nan 0.000 0.426 208 E N 1.748 121.964 120.200 0.027 0.000 2.431 208 E HA 0.293 4.643 4.350 0.000 0.000 0.268 208 E C -0.871 175.765 176.600 0.061 0.000 0.953 208 E CA -0.863 55.562 56.400 0.042 0.000 0.810 208 E CB 1.559 31.295 29.700 0.060 0.000 1.369 208 E HN 0.371 nan 8.360 nan 0.000 0.440 209 S N 0.451 116.184 115.700 0.056 0.000 2.572 209 S HA 0.016 4.486 4.470 0.000 0.000 0.279 209 S C 0.250 174.910 174.600 0.101 0.000 1.341 209 S CA -0.477 57.758 58.200 0.059 0.000 1.043 209 S CB 0.420 63.642 63.200 0.037 0.000 0.887 209 S HN 0.566 nan 8.310 nan 0.000 0.516 210 c N 4.895 123.560 118.600 0.109 0.000 2.601 210 c HA 0.129 4.699 4.570 0.000 0.000 0.405 210 c C 0.866 175.048 174.090 0.153 0.000 1.441 210 c CA 0.083 56.518 56.329 0.177 0.000 1.555 210 c CB -1.959 40.642 42.510 0.152 0.000 2.450 210 c HN 0.815 nan 8.230 nan 0.000 0.614 211 M N 6.566 126.255 119.600 0.148 0.000 2.869 211 M HA 0.161 4.641 4.480 0.000 0.000 0.353 211 M C -0.339 175.806 176.300 -0.258 0.000 1.224 211 M CA -0.299 54.905 55.300 -0.160 0.000 0.917 211 M CB 0.010 32.366 32.600 -0.407 0.000 1.322 211 M HN 0.830 nan 8.290 nan 0.000 0.516 212 Y N 2.906 123.242 120.300 0.059 0.000 2.411 212 Y HA 0.278 4.828 4.550 0.000 0.000 0.333 212 Y C -0.143 175.783 175.900 0.043 0.000 1.186 212 Y CA 0.030 58.225 58.100 0.158 0.000 1.381 212 Y CB 0.641 39.285 38.460 0.306 0.000 1.273 212 Y HN 0.428 nan 8.280 nan 0.000 0.546 213 N N 6.552 124.624 118.700 -1.047 0.000 2.425 213 N HA 0.189 4.929 4.740 0.000 0.000 0.289 213 N C -2.855 172.129 175.510 -0.877 0.000 1.074 213 N CA -1.863 50.755 53.050 -0.720 0.000 0.905 213 N CB 2.160 40.442 38.487 -0.343 0.000 1.586 213 N HN 0.352 nan 8.380 nan 0.000 0.490 214 P HA -0.151 nan 4.420 nan 0.000 0.218 214 P C 1.075 178.299 177.300 -0.127 0.000 1.146 214 P CA 1.329 64.331 63.100 -0.165 0.000 0.813 214 P CB 0.100 31.812 31.700 0.021 0.000 0.778 215 T N -0.384 114.081 114.554 -0.147 0.000 2.759 215 T HA -0.077 4.273 4.350 0.000 0.000 0.269 215 T C 1.916 176.568 174.700 -0.080 0.000 1.042 215 T CA 1.821 63.866 62.100 -0.091 0.000 1.140 215 T CB -0.867 67.949 68.868 -0.087 0.000 0.864 215 T HN 0.266 nan 8.240 nan 0.000 0.455 216 G N 0.774 109.502 108.800 -0.120 0.000 3.141 216 G HA2 0.115 4.075 3.960 0.000 0.000 0.218 216 G HA3 0.115 4.075 3.960 0.000 0.000 0.218 216 G C 0.318 175.212 174.900 -0.010 0.000 1.170 216 G CA -0.448 44.616 45.100 -0.060 0.000 0.769 216 G HN 0.375 nan 8.290 nan 0.000 0.546 217 K N 0.665 121.062 120.400 -0.006 0.000 2.511 217 K HA 0.247 4.567 4.320 0.000 0.000 0.280 217 K C 0.844 177.484 176.600 0.065 0.000 1.008 217 K CA 0.500 56.838 56.287 0.084 0.000 1.050 217 K CB 0.535 33.098 32.500 0.105 0.000 0.889 217 K HN 0.052 nan 8.250 nan 0.000 0.484 218 A N 3.079 125.948 122.820 0.080 0.000 2.548 218 A HA 0.454 4.774 4.320 0.000 0.000 0.236 218 A C -0.417 177.193 177.584 0.044 0.000 1.246 218 A CA 0.429 52.496 52.037 0.051 0.000 0.993 218 A CB 0.680 19.708 19.000 0.047 0.000 1.209 218 A HN 0.734 nan 8.150 nan 0.000 0.570 219 A N -0.292 122.562 122.820 0.058 0.000 2.605 219 A HA 0.675 4.995 4.320 0.000 0.000 0.294 219 A C -1.133 176.476 177.584 0.042 0.000 1.062 219 A CA -0.601 51.459 52.037 0.040 0.000 0.682 219 A CB 0.957 19.978 19.000 0.034 0.000 1.278 219 A HN 0.121 nan 8.150 nan 0.000 0.410 220 K N -0.597 119.817 120.400 0.022 0.000 2.352 220 K HA 0.763 5.083 4.320 0.000 0.000 0.240 220 K C -1.344 175.261 176.600 0.009 0.000 1.017 220 K CA -0.619 55.674 56.287 0.011 0.000 0.851 220 K CB 2.280 34.783 32.500 0.005 0.000 1.261 220 K HN 0.801 nan 8.250 nan 0.000 0.451 221 C N 0.804 120.106 119.300 0.004 0.000 2.608 221 C HA 0.427 4.887 4.460 0.000 0.000 0.325 221 C C 0.295 175.289 174.990 0.007 0.000 1.147 221 C CA -0.550 58.476 59.018 0.013 0.000 1.359 221 C CB 0.757 28.532 27.740 0.058 0.000 1.912 221 C HN 0.923 nan 8.230 nan 0.000 0.466 222 R N 3.000 123.499 120.500 -0.001 0.000 2.393 222 R HA 0.439 4.779 4.340 0.000 0.000 0.244 222 R C 0.992 177.282 176.300 -0.016 0.000 0.920 222 R CA 0.682 56.776 56.100 -0.009 0.000 1.076 222 R CB 0.535 30.826 30.300 -0.015 0.000 1.119 222 R HN 1.087 nan 8.270 nan 0.000 0.524 223 G N 0.590 109.397 108.800 0.013 0.000 2.270 223 G HA2 -0.072 3.888 3.960 0.000 0.000 0.268 223 G HA3 -0.072 3.888 3.960 0.000 0.000 0.268 223 G C -1.735 173.188 174.900 0.038 0.000 1.312 223 G CA -0.583 44.519 45.100 0.003 0.000 1.050 223 G HN 0.195 nan 8.290 nan 0.000 0.474 224 Y N -1.751 118.483 120.300 -0.109 0.000 2.713 224 Y HA 0.887 5.437 4.550 0.000 0.000 0.335 224 Y C -0.704 175.015 175.900 -0.302 0.000 1.222 224 Y CA -1.528 56.427 58.100 -0.242 0.000 1.061 224 Y CB 0.889 39.269 38.460 -0.132 0.000 1.314 224 Y HN 0.768 nan 8.280 nan 0.000 0.453 225 R N 0.910 121.143 120.500 -0.444 0.000 2.744 225 R HA 0.472 4.812 4.340 0.000 0.000 0.279 225 R C -1.542 174.539 176.300 -0.364 0.000 0.977 225 R CA -1.066 54.737 56.100 -0.495 0.000 0.906 225 R CB 2.845 32.745 30.300 -0.667 0.000 1.197 225 R HN 0.811 nan 8.270 nan 0.000 0.463 226 E N 2.076 122.203 120.200 -0.123 0.000 2.166 226 E HA 0.262 4.612 4.350 0.000 0.000 0.275 226 E C -0.507 176.086 176.600 -0.012 0.000 0.941 226 E CA -0.902 55.482 56.400 -0.027 0.000 0.784 226 E CB 1.881 31.610 29.700 0.049 0.000 1.115 226 E HN 0.223 nan 8.360 nan 0.000 0.399 227 I N 4.050 124.640 120.570 0.033 0.000 2.648 227 I HA 0.039 4.209 4.170 0.000 0.000 0.284 227 I C -2.082 174.065 176.117 0.050 0.000 1.153 227 I CA -1.864 59.482 61.300 0.077 0.000 1.426 227 I CB -0.264 37.795 38.000 0.098 0.000 1.381 227 I HN 0.288 nan 8.210 nan 0.000 0.571 228 P HA -0.069 nan 4.420 nan 0.000 0.258 228 P C -0.276 177.046 177.300 0.037 0.000 1.172 228 P CA -0.018 63.106 63.100 0.040 0.000 0.762 228 P CB 0.202 31.929 31.700 0.045 0.000 0.764 229 E N 2.885 123.102 120.200 0.028 0.000 2.652 229 E HA 0.055 4.405 4.350 0.000 0.000 0.255 229 E C 1.236 177.854 176.600 0.031 0.000 0.952 229 E CA 0.938 57.353 56.400 0.026 0.000 0.947 229 E CB -0.453 29.259 29.700 0.020 0.000 0.912 229 E HN 0.781 nan 8.360 nan 0.000 0.489 230 G N 4.176 112.996 108.800 0.032 0.000 2.168 230 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 230 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 230 G C 0.187 175.121 174.900 0.056 0.000 0.977 230 G CA 0.357 45.483 45.100 0.043 0.000 0.659 230 G HN 0.606 nan 8.290 nan 0.000 0.533 231 N N 0.928 119.663 118.700 0.058 0.000 2.645 231 N HA 0.318 5.058 4.740 0.000 0.000 0.233 231 N C 1.294 176.866 175.510 0.104 0.000 1.058 231 N CA -0.052 53.041 53.050 0.072 0.000 0.942 231 N CB 0.443 38.967 38.487 0.062 0.000 1.210 231 N HN 0.533 nan 8.380 nan 0.000 0.512 232 E N 1.815 122.104 120.200 0.149 0.000 2.153 232 E HA -0.144 4.206 4.350 0.000 0.000 0.194 232 E C 0.997 177.756 176.600 0.265 0.000 0.988 232 E CA 1.009 57.578 56.400 0.282 0.000 0.811 232 E CB 0.364 30.293 29.700 0.380 0.000 0.746 232 E HN 0.546 nan 8.360 nan 0.000 0.466 233 K N 0.493 120.973 120.400 0.134 0.000 2.097 233 K HA -0.092 4.228 4.320 0.000 0.000 0.205 233 K C 2.174 178.829 176.600 0.091 0.000 1.050 233 K CA 0.983 57.314 56.287 0.073 0.000 0.938 233 K CB -0.063 32.458 32.500 0.035 0.000 0.718 233 K HN 0.038 nan 8.250 nan 0.000 0.442 234 A N 1.444 124.325 122.820 0.103 0.000 1.898 234 A HA -0.139 4.181 4.320 0.000 0.000 0.216 234 A C 2.084 179.750 177.584 0.137 0.000 1.181 234 A CA 0.997 53.096 52.037 0.104 0.000 0.620 234 A CB -0.487 18.568 19.000 0.092 0.000 0.819 234 A HN 0.221 nan 8.150 nan 0.000 0.442 235 L N 0.224 121.538 121.223 0.151 0.000 2.042 235 L HA -0.162 4.178 4.340 0.000 0.000 0.210 235 L C 2.286 179.321 176.870 0.276 0.000 1.076 235 L CA 2.672 57.596 54.840 0.139 0.000 0.749 235 L CB -0.578 41.450 42.059 -0.051 0.000 0.893 235 L HN 0.486 nan 8.230 nan 0.000 0.432 236 K N -0.709 119.913 120.400 0.371 0.000 2.032 236 K HA -0.209 4.111 4.320 0.000 0.000 0.209 236 K C 2.296 178.984 176.600 0.147 0.000 1.048 236 K CA 1.572 57.964 56.287 0.174 0.000 0.927 236 K CB -0.141 32.237 32.500 -0.203 0.000 0.712 236 K HN 0.313 nan 8.250 nan 0.000 0.441 237 R N -0.018 120.550 120.500 0.115 0.000 2.091 237 R HA -0.130 4.210 4.340 0.000 0.000 0.238 237 R C 2.444 178.819 176.300 0.125 0.000 1.136 237 R CA 1.335 57.501 56.100 0.109 0.000 0.959 237 R CB -0.417 29.932 30.300 0.082 0.000 0.856 237 R HN 0.289 nan 8.270 nan 0.000 0.437 238 A N 0.681 123.579 122.820 0.130 0.000 1.883 238 A HA -0.137 4.183 4.320 0.000 0.000 0.217 238 A C 2.378 179.993 177.584 0.053 0.000 1.186 238 A CA 1.589 53.661 52.037 0.058 0.000 0.624 238 A CB -0.660 18.431 19.000 0.151 0.000 0.822 238 A HN 0.130 nan 8.150 nan 0.000 0.444 239 V N -0.154 119.890 119.914 0.217 0.000 2.343 239 V HA -0.257 3.863 4.120 0.000 0.000 0.247 239 V C 3.047 179.385 176.094 0.407 0.000 1.051 239 V CA 2.000 64.501 62.300 0.334 0.000 1.036 239 V CB -1.252 30.904 31.823 0.555 0.000 0.654 239 V HN 0.634 nan 8.190 nan 0.000 0.451 240 A N -0.157 122.895 122.820 0.386 0.000 1.902 240 A HA -0.237 4.083 4.320 0.000 0.000 0.217 240 A C 2.415 180.123 177.584 0.207 0.000 1.181 240 A CA 2.136 54.354 52.037 0.301 0.000 0.623 240 A CB -0.454 18.717 19.000 0.286 0.000 0.818 240 A HN 0.498 nan 8.150 nan 0.000 0.443 241 R N -0.947 119.627 120.500 0.123 0.000 2.090 241 R HA 0.035 4.375 4.340 0.000 0.000 0.219 241 R C 1.835 178.128 176.300 -0.010 0.000 1.100 241 R CA 1.389 57.520 56.100 0.051 0.000 0.991 241 R CB -0.097 30.210 30.300 0.012 0.000 0.893 241 R HN 0.290 nan 8.270 nan 0.000 0.443 242 V N -0.344 119.493 119.914 -0.128 0.000 2.374 242 V HA 0.274 4.394 4.120 0.000 0.000 0.241 242 V C 1.259 177.220 176.094 -0.221 0.000 1.034 242 V CA 1.312 63.443 62.300 -0.281 0.000 1.037 242 V CB 0.030 31.409 31.823 -0.739 0.000 0.682 242 V HN 0.733 nan 8.190 nan 0.000 0.463 243 G N -0.630 108.023 108.800 -0.245 0.000 2.270 243 G HA2 0.024 3.984 3.960 0.000 0.000 0.268 243 G HA3 0.024 3.984 3.960 0.000 0.000 0.268 243 G C -3.217 171.431 174.900 -0.420 0.000 1.312 243 G CA -0.699 43.989 45.100 -0.686 0.000 1.050 243 G HN 0.158 nan 8.290 nan 0.000 0.474 244 P HA 0.400 nan 4.420 nan 0.000 0.264 244 P C -0.286 177.032 177.300 0.029 0.000 1.183 244 P CA 0.003 63.076 63.100 -0.046 0.000 0.763 244 P CB 1.044 32.747 31.700 0.005 0.000 0.807 245 V N 3.469 123.447 119.914 0.107 0.000 2.604 245 V HA 0.235 4.355 4.120 0.000 0.000 0.305 245 V C 0.171 176.347 176.094 0.137 0.000 1.043 245 V CA -0.501 61.892 62.300 0.155 0.000 0.888 245 V CB 2.040 33.965 31.823 0.170 0.000 0.995 245 V HN 0.410 nan 8.190 nan 0.000 0.429 246 S N 3.538 119.349 115.700 0.186 0.000 2.510 246 S HA 0.501 4.971 4.470 0.000 0.000 0.279 246 S C -0.122 174.515 174.600 0.062 0.000 1.284 246 S CA -0.387 57.894 58.200 0.135 0.000 1.059 246 S CB 0.980 64.315 63.200 0.225 0.000 0.901 246 S HN 0.875 nan 8.310 nan 0.000 0.491 247 V N 0.126 120.032 119.914 -0.014 0.000 3.040 247 V HA 1.025 5.145 4.120 0.000 0.000 0.312 247 V C -0.409 175.631 176.094 -0.090 0.000 1.115 247 V CA -1.281 60.982 62.300 -0.061 0.000 0.998 247 V CB 1.583 33.332 31.823 -0.122 0.000 1.042 247 V HN 0.882 nan 8.190 nan 0.000 0.433 248 A N 3.938 126.709 122.820 -0.082 0.000 2.350 248 A HA 1.009 5.329 4.320 0.000 0.000 0.324 248 A C -0.463 177.072 177.584 -0.081 0.000 1.118 248 A CA -0.544 51.438 52.037 -0.092 0.000 0.783 248 A CB 1.178 20.141 19.000 -0.062 0.000 1.236 248 A HN 1.919 nan 8.150 nan 0.000 0.457 249 I N -1.920 118.596 120.570 -0.090 0.000 3.352 249 I HA 0.636 4.806 4.170 0.000 0.000 0.316 249 I C -1.364 174.697 176.117 -0.094 0.000 1.214 249 I CA -1.001 60.253 61.300 -0.076 0.000 0.934 249 I CB 2.154 40.102 38.000 -0.086 0.000 1.310 249 I HN 0.452 nan 8.210 nan 0.000 0.475 250 D N 2.059 122.407 120.400 -0.087 0.000 2.396 250 D HA 0.606 5.246 4.640 0.000 0.000 0.225 250 D C 0.056 176.212 176.300 -0.239 0.000 1.121 250 D CA -0.300 53.640 54.000 -0.099 0.000 0.853 250 D CB 1.605 42.389 40.800 -0.027 0.000 1.043 250 D HN 0.765 nan 8.370 nan 0.000 0.500 251 A N 2.939 125.529 122.820 -0.383 0.000 2.594 251 A HA 0.168 4.488 4.320 0.000 0.000 0.287 251 A C 1.532 178.924 177.584 -0.319 0.000 1.227 251 A CA 0.142 51.687 52.037 -0.819 0.000 0.952 251 A CB -0.237 17.968 19.000 -1.325 0.000 1.161 251 A HN 0.487 nan 8.150 nan 0.000 0.524 252 S N -0.383 115.244 115.700 -0.123 0.000 2.489 252 S HA 0.162 4.632 4.470 0.000 0.000 0.228 252 S C 0.688 175.328 174.600 0.067 0.000 0.995 252 S CA -0.001 58.190 58.200 -0.016 0.000 0.934 252 S CB -0.573 62.621 63.200 -0.009 0.000 0.771 252 S HN 0.438 nan 8.310 nan 0.000 0.522 253 L N 2.035 123.333 121.223 0.125 0.000 2.426 253 L HA 0.157 4.497 4.340 0.000 0.000 0.271 253 L C 1.651 178.686 176.870 0.276 0.000 1.169 253 L CA -0.263 54.699 54.840 0.204 0.000 0.836 253 L CB 0.411 42.630 42.059 0.268 0.000 1.112 253 L HN 0.154 nan 8.230 nan 0.000 0.465 254 T N -0.493 114.218 114.554 0.261 0.000 2.881 254 T HA -0.146 4.204 4.350 0.000 0.000 0.270 254 T C 1.903 176.867 174.700 0.440 0.000 1.068 254 T CA 1.547 63.853 62.100 0.344 0.000 1.131 254 T CB -0.042 69.027 68.868 0.335 0.000 0.871 254 T HN 0.867 nan 8.240 nan 0.000 0.479 255 S N 1.019 116.958 115.700 0.398 0.000 2.399 255 S HA -0.095 4.375 4.470 0.000 0.000 0.231 255 S C 1.779 176.656 174.600 0.461 0.000 1.022 255 S CA 0.629 59.101 58.200 0.452 0.000 0.983 255 S CB -0.766 62.715 63.200 0.469 0.000 0.803 255 S HN 0.507 nan 8.310 nan 0.000 0.480 256 F N 2.378 122.471 119.950 0.239 0.000 2.149 256 F HA 0.092 4.619 4.527 0.000 0.000 0.294 256 F C 2.620 178.597 175.800 0.295 0.000 1.095 256 F CA 1.340 59.333 58.000 -0.011 0.000 1.276 256 F CB -0.510 38.465 39.000 -0.041 0.000 1.023 256 F HN 0.150 nan 8.300 nan 0.000 0.480 257 Q N -0.845 119.258 119.800 0.505 0.000 2.135 257 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 257 Q C 1.435 177.451 176.000 0.026 0.000 0.981 257 Q CA 1.802 57.794 55.803 0.315 0.000 0.856 257 Q CB -0.339 28.339 28.738 -0.100 0.000 0.902 257 Q HN 0.442 nan 8.270 nan 0.000 0.425 258 F N -1.198 118.901 119.950 0.249 0.000 2.641 258 F HA 0.129 4.656 4.527 0.000 0.000 0.302 258 F C 0.259 176.026 175.800 -0.055 0.000 1.098 258 F CA -0.969 57.082 58.000 0.085 0.000 1.318 258 F CB -0.173 38.867 39.000 0.065 0.000 1.035 258 F HN 0.021 nan 8.300 nan 0.000 0.551 259 Y N 0.475 120.693 120.300 -0.136 0.000 2.904 259 Y HA -0.043 4.507 4.550 0.000 0.000 0.336 259 Y C 1.389 177.038 175.900 -0.418 0.000 1.263 259 Y CA 0.547 58.462 58.100 -0.308 0.000 1.547 259 Y CB 0.854 38.960 38.460 -0.591 0.000 1.272 259 Y HN 0.051 nan 8.280 nan 0.000 0.596 260 S N 3.676 118.722 115.700 -1.091 0.000 3.039 260 S HA 0.272 4.742 4.470 0.000 0.000 0.251 260 S C -0.534 173.437 174.600 -1.049 0.000 1.064 260 S CA 0.397 58.093 58.200 -0.841 0.000 0.822 260 S CB 0.028 62.976 63.200 -0.420 0.000 0.802 260 S HN 0.792 nan 8.310 nan 0.000 0.519 261 K N -1.208 118.527 120.400 -1.109 0.000 2.614 261 K HA 0.603 4.923 4.320 0.000 0.000 0.293 261 K C -0.061 176.407 176.600 -0.219 0.000 1.045 261 K CA -0.509 55.431 56.287 -0.578 0.000 0.880 261 K CB 0.507 32.852 32.500 -0.259 0.000 1.552 261 K HN 0.580 nan 8.250 nan 0.000 0.404 262 G N -0.455 108.369 108.800 0.040 0.000 2.757 262 G HA2 -0.100 3.860 3.960 0.000 0.000 0.638 262 G HA3 -0.100 3.860 3.960 0.000 0.000 0.638 262 G C -1.157 173.911 174.900 0.280 0.000 1.344 262 G CA -0.496 44.687 45.100 0.138 0.000 0.855 262 G HN 0.670 nan 8.290 nan 0.000 0.537 263 V N 1.282 121.335 119.914 0.232 0.000 2.368 263 V HA 0.387 4.507 4.120 0.000 0.000 0.266 263 V C 0.363 176.654 176.094 0.329 0.000 1.045 263 V CA -0.305 62.149 62.300 0.257 0.000 0.899 263 V CB 0.816 32.770 31.823 0.218 0.000 1.006 263 V HN 0.803 nan 8.190 nan 0.000 0.470 264 Y N 6.769 127.204 120.300 0.226 0.000 2.496 264 Y HA 0.380 4.930 4.550 0.000 0.000 0.334 264 Y C -0.670 175.404 175.900 0.290 0.000 1.080 264 Y CA -0.215 58.022 58.100 0.228 0.000 1.355 264 Y CB 0.262 38.760 38.460 0.064 0.000 1.193 264 Y HN 0.636 nan 8.280 nan 0.000 0.523 265 Y N 6.450 126.471 120.300 -0.465 0.000 2.358 265 Y HA 0.347 4.897 4.550 0.000 0.000 0.324 265 Y C -2.059 173.571 175.900 -0.451 0.000 1.123 265 Y CA -1.293 56.583 58.100 -0.373 0.000 1.067 265 Y CB 1.076 39.477 38.460 -0.098 0.000 1.230 265 Y HN 0.667 nan 8.280 nan 0.000 0.429 266 D N 5.304 124.952 120.400 -1.254 0.000 2.620 266 D HA 0.130 4.770 4.640 0.000 0.000 0.252 266 D C 0.558 176.358 176.300 -0.832 0.000 1.207 266 D CA -0.149 53.344 54.000 -0.844 0.000 0.884 266 D CB 1.819 42.366 40.800 -0.421 0.000 1.262 266 D HN 0.862 nan 8.370 nan 0.000 0.552 267 E N 1.856 121.650 120.200 -0.676 0.000 2.267 267 E HA -0.118 4.232 4.350 0.000 0.000 0.197 267 E C 0.608 177.126 176.600 -0.137 0.000 0.998 267 E CA 0.756 56.974 56.400 -0.303 0.000 0.830 267 E CB 0.375 30.035 29.700 -0.066 0.000 0.751 267 E HN 0.292 nan 8.360 nan 0.000 0.491 268 S N -0.290 115.337 115.700 -0.122 0.000 2.603 268 S HA -0.000 4.470 4.470 0.000 0.000 0.220 268 S C 0.817 175.408 174.600 -0.014 0.000 0.967 268 S CA -0.238 57.940 58.200 -0.037 0.000 0.920 268 S CB -0.261 62.936 63.200 -0.006 0.000 0.773 268 S HN 0.293 nan 8.310 nan 0.000 0.529 269 c N 3.366 121.942 118.600 -0.040 0.000 2.657 269 c HA 0.201 4.771 4.570 0.000 0.000 0.420 269 c C 0.631 174.737 174.090 0.025 0.000 1.323 269 c CA -0.340 56.001 56.329 0.019 0.000 1.894 269 c CB -0.550 41.981 42.510 0.035 0.000 2.681 269 c HN 0.413 nan 8.230 nan 0.000 0.613 270 N N 1.273 119.992 118.700 0.031 0.000 2.626 270 N HA 0.170 4.910 4.740 0.000 0.000 0.242 270 N C 0.793 176.320 175.510 0.028 0.000 1.005 270 N CA -0.027 53.040 53.050 0.028 0.000 0.905 270 N CB 1.332 39.831 38.487 0.021 0.000 1.128 270 N HN 0.760 nan 8.380 nan 0.000 0.512 271 S N 1.476 117.200 115.700 0.039 0.000 2.500 271 S HA -0.079 4.391 4.470 0.000 0.000 0.239 271 S C 0.673 175.288 174.600 0.026 0.000 0.989 271 S CA 0.748 58.970 58.200 0.037 0.000 0.951 271 S CB 0.100 63.331 63.200 0.051 0.000 0.759 271 S HN 0.390 nan 8.310 nan 0.000 0.523 272 D N 1.674 122.088 120.400 0.023 0.000 2.340 272 D HA 0.159 4.799 4.640 0.000 0.000 0.220 272 D C 0.141 176.448 176.300 0.012 0.000 1.039 272 D CA 0.282 54.293 54.000 0.018 0.000 0.866 272 D CB -0.137 40.674 40.800 0.019 0.000 0.913 272 D HN 0.446 nan 8.370 nan 0.000 0.523 273 N N 0.840 119.544 118.700 0.008 0.000 2.841 273 N HA 0.124 4.864 4.740 0.000 0.000 0.257 273 N C -1.199 174.305 175.510 -0.011 0.000 1.396 273 N CA -0.276 52.774 53.050 -0.001 0.000 0.823 273 N CB 0.065 38.552 38.487 0.000 0.000 1.162 273 N HN -0.075 nan 8.380 nan 0.000 0.503 274 L N 2.201 123.416 121.223 -0.013 0.000 2.360 274 L HA 0.270 4.610 4.340 0.000 0.000 0.276 274 L C 0.693 177.539 176.870 -0.039 0.000 1.121 274 L CA -0.216 54.608 54.840 -0.027 0.000 0.845 274 L CB 0.535 42.582 42.059 -0.020 0.000 1.143 274 L HN 0.604 nan 8.230 nan 0.000 0.452 275 N N -0.288 118.387 118.700 -0.042 0.000 1.986 275 N HA 0.057 4.797 4.740 0.000 0.000 0.227 275 N C -0.320 175.206 175.510 0.025 0.000 1.387 275 N CA -0.467 52.565 53.050 -0.030 0.000 0.810 275 N CB 0.318 38.789 38.487 -0.027 0.000 1.140 275 N HN 0.566 nan 8.380 nan 0.000 0.504 276 H N 0.405 119.386 119.070 -0.148 0.000 2.865 276 H HA 0.795 5.351 4.556 0.000 0.000 0.362 276 H C -1.603 173.623 175.328 -0.171 0.000 1.114 276 H CA -0.774 55.168 56.048 -0.176 0.000 1.208 276 H CB 1.863 31.441 29.762 -0.306 0.000 1.727 276 H HN 0.275 nan 8.280 nan 0.000 0.534 277 A N 4.344 126.825 122.820 -0.565 0.000 2.288 277 A HA 0.696 5.016 4.320 0.000 0.000 0.320 277 A C -0.570 176.666 177.584 -0.580 0.000 1.217 277 A CA 0.087 51.878 52.037 -0.410 0.000 0.840 277 A CB 0.131 19.021 19.000 -0.184 0.000 1.179 277 A HN 0.703 nan 8.150 nan 0.000 0.504 278 V N 0.140 119.836 119.914 -0.364 0.000 3.087 278 V HA 0.872 4.992 4.120 0.000 0.000 0.311 278 V C -1.030 174.990 176.094 -0.123 0.000 1.333 278 V CA -0.948 61.178 62.300 -0.291 0.000 1.054 278 V CB 1.416 33.087 31.823 -0.254 0.000 1.123 278 V HN 0.965 nan 8.190 nan 0.000 0.473 279 L N 1.215 122.402 121.223 -0.060 0.000 2.406 279 L HA 0.902 5.242 4.340 0.000 0.000 0.272 279 L C 0.023 176.951 176.870 0.096 0.000 0.980 279 L CA -0.382 54.474 54.840 0.028 0.000 0.831 279 L CB 1.251 43.337 42.059 0.045 0.000 1.253 279 L HN 1.133 nan 8.230 nan 0.000 0.406 280 A N 4.459 127.345 122.820 0.109 0.000 2.343 280 A HA 0.498 4.818 4.320 0.000 0.000 0.305 280 A C 0.705 178.447 177.584 0.264 0.000 1.308 280 A CA 0.059 52.210 52.037 0.190 0.000 0.949 280 A CB 0.174 19.239 19.000 0.109 0.000 1.148 280 A HN 1.169 nan 8.150 nan 0.000 0.545 281 V N 0.851 120.956 119.914 0.317 0.000 3.542 281 V HA 0.635 4.755 4.120 0.000 0.000 0.296 281 V C 0.648 176.975 176.094 0.390 0.000 1.364 281 V CA 0.551 63.063 62.300 0.354 0.000 1.118 281 V CB -0.977 31.046 31.823 0.334 0.000 0.972 281 V HN 1.539 nan 8.190 nan 0.000 0.430 282 G N -0.110 108.911 108.800 0.367 0.000 2.327 282 G HA2 0.496 4.456 3.960 0.000 0.000 0.291 282 G HA3 0.496 4.456 3.960 0.000 0.000 0.291 282 G C -1.555 173.557 174.900 0.354 0.000 1.290 282 G CA -0.116 45.101 45.100 0.195 0.000 0.857 282 G HN 1.169 nan 8.290 nan 0.000 0.520 283 Y N -2.435 117.953 120.300 0.148 0.000 2.677 283 Y HA 0.877 5.427 4.550 0.000 0.000 0.334 283 Y C 0.299 176.089 175.900 -0.184 0.000 1.196 283 Y CA -0.399 57.702 58.100 0.002 0.000 1.059 283 Y CB 1.075 39.403 38.460 -0.220 0.000 1.315 283 Y HN 1.981 nan 8.280 nan 0.000 0.455 284 G N 0.687 109.295 108.800 -0.321 0.000 2.512 284 G HA2 0.488 4.448 3.960 0.000 0.000 0.186 284 G HA3 0.488 4.448 3.960 0.000 0.000 0.186 284 G C -2.214 172.228 174.900 -0.763 0.000 1.189 284 G CA -0.213 44.632 45.100 -0.425 0.000 0.994 284 G HN 1.161 nan 8.290 nan 0.000 0.506 285 I N -0.156 120.123 120.570 -0.486 0.000 2.841 285 I HA 0.704 4.874 4.170 0.000 0.000 0.298 285 I C -1.831 174.322 176.117 0.060 0.000 1.304 285 I CA -0.669 60.491 61.300 -0.234 0.000 1.019 285 I CB 2.342 40.262 38.000 -0.134 0.000 1.282 285 I HN 0.642 nan 8.210 nan 0.000 0.432 286 Q N 5.930 125.829 119.800 0.164 0.000 2.271 286 Q HA 0.392 4.732 4.340 0.000 0.000 0.268 286 Q C -1.041 175.013 176.000 0.090 0.000 1.021 286 Q CA -0.661 55.233 55.803 0.151 0.000 0.802 286 Q CB 1.761 30.618 28.738 0.199 0.000 1.282 286 Q HN 0.639 nan 8.270 nan 0.000 0.431 287 K N 2.289 122.721 120.400 0.052 0.000 3.035 287 K HA -0.285 4.035 4.320 0.000 0.000 0.262 287 K C 0.514 177.129 176.600 0.025 0.000 1.024 287 K CA 0.725 57.033 56.287 0.035 0.000 0.748 287 K CB -1.712 30.812 32.500 0.040 0.000 1.247 287 K HN 1.153 nan 8.250 nan 0.000 0.482 288 G N -0.459 108.350 108.800 0.015 0.000 2.184 288 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 288 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 288 G C -0.243 174.653 174.900 -0.007 0.000 0.975 288 G CA 0.555 45.653 45.100 -0.003 0.000 0.642 288 G HN 0.557 nan 8.290 nan 0.000 0.536 289 N N 0.550 119.261 118.700 0.017 0.000 2.417 289 N HA 0.418 5.158 4.740 0.000 0.000 0.274 289 N C -0.067 175.449 175.510 0.010 0.000 0.987 289 N CA -0.719 52.342 53.050 0.018 0.000 0.912 289 N CB 1.017 39.538 38.487 0.057 0.000 1.177 289 N HN 0.182 nan 8.380 nan 0.000 0.490 290 K N 1.902 122.261 120.400 -0.067 0.000 2.382 290 K HA 0.103 4.423 4.320 0.000 0.000 0.275 290 K C -0.387 176.140 176.600 -0.121 0.000 1.009 290 K CA 0.105 56.284 56.287 -0.180 0.000 0.970 290 K CB 0.310 32.677 32.500 -0.221 0.000 0.934 290 K HN 0.662 nan 8.250 nan 0.000 0.479 291 H N -1.243 117.745 119.070 -0.136 0.000 2.966 291 H HA 0.486 5.042 4.556 0.000 0.000 0.330 291 H C -1.736 173.491 175.328 -0.168 0.000 1.292 291 H CA -1.163 54.834 56.048 -0.085 0.000 1.127 291 H CB 0.446 30.247 29.762 0.066 0.000 1.863 291 H HN 0.513 nan 8.280 nan 0.000 0.543 292 W N 0.601 122.169 121.300 0.448 0.000 2.573 292 W HA 0.590 5.250 4.660 0.000 0.000 0.326 292 W C -0.602 176.132 176.519 0.358 0.000 1.049 292 W CA -0.875 56.695 57.345 0.375 0.000 1.220 292 W CB 1.685 31.297 29.460 0.254 0.000 1.373 292 W HN 0.386 nan 8.180 nan 0.000 0.507 293 I N 5.687 126.600 120.570 0.571 0.000 2.301 293 I HA 0.179 4.349 4.170 0.000 0.000 0.292 293 I C -0.344 175.998 176.117 0.374 0.000 1.046 293 I CA -0.532 60.977 61.300 0.349 0.000 1.282 293 I CB 0.085 38.226 38.000 0.235 0.000 1.409 293 I HN 0.116 nan 8.210 nan 0.000 0.484 294 I N 6.881 127.658 120.570 0.344 0.000 2.354 294 I HA 0.281 4.452 4.170 0.000 0.000 0.292 294 I C 0.149 176.430 176.117 0.274 0.000 0.989 294 I CA -0.671 60.797 61.300 0.280 0.000 1.188 294 I CB 1.527 39.647 38.000 0.200 0.000 1.342 294 I HN 0.555 nan 8.210 nan 0.000 0.457 295 K N 5.438 125.919 120.400 0.136 0.000 2.248 295 K HA 0.250 4.570 4.320 0.000 0.000 0.281 295 K C -0.297 176.154 176.600 -0.249 0.000 1.054 295 K CA -0.378 55.770 56.287 -0.232 0.000 0.903 295 K CB 0.910 33.351 32.500 -0.099 0.000 1.077 295 K HN 0.509 nan 8.250 nan 0.000 0.474 296 N N 0.690 119.188 118.700 -0.337 0.000 2.491 296 N HA 0.213 4.953 4.740 0.000 0.000 0.279 296 N C -0.554 174.689 175.510 -0.446 0.000 1.236 296 N CA -0.458 52.322 53.050 -0.451 0.000 0.982 296 N CB 1.425 39.495 38.487 -0.695 0.000 1.194 296 N HN 0.542 nan 8.380 nan 0.000 0.582 297 S N -0.649 114.712 115.700 -0.565 0.000 2.751 297 S HA 0.263 4.733 4.470 0.000 0.000 0.247 297 S C -0.405 174.018 174.600 -0.294 0.000 1.103 297 S CA -0.646 57.246 58.200 -0.513 0.000 1.090 297 S CB -0.472 62.300 63.200 -0.713 0.000 0.928 297 S HN 0.518 nan 8.310 nan 0.000 0.502 298 W N 2.449 123.518 121.300 -0.385 0.000 3.067 298 W HA 0.616 5.276 4.660 0.000 0.000 0.417 298 W C 1.091 177.528 176.519 -0.137 0.000 1.029 298 W CA -0.419 56.727 57.345 -0.332 0.000 1.992 298 W CB -0.441 28.674 29.460 -0.576 0.000 1.122 298 W HN 0.718 nan 8.180 nan 0.000 0.681 299 G N 0.936 109.772 108.800 0.059 0.000 2.699 299 G HA2 -0.257 3.703 3.960 0.000 0.000 0.686 299 G HA3 -0.257 3.703 3.960 0.000 0.000 0.686 299 G C 0.613 175.590 174.900 0.130 0.000 1.301 299 G CA -0.209 44.933 45.100 0.070 0.000 0.816 299 G HN 0.068 nan 8.290 nan 0.000 0.595 300 E N 0.134 120.390 120.200 0.093 0.000 2.274 300 E HA -0.081 4.269 4.350 0.000 0.000 0.194 300 E C 1.919 178.593 176.600 0.123 0.000 0.996 300 E CA 1.066 57.529 56.400 0.106 0.000 0.840 300 E CB -0.120 29.628 29.700 0.081 0.000 0.772 300 E HN 0.470 nan 8.360 nan 0.000 0.491 301 N N -0.087 118.688 118.700 0.126 0.000 2.515 301 N HA -0.085 4.655 4.740 0.000 0.000 0.185 301 N C 0.102 175.696 175.510 0.140 0.000 1.109 301 N CA 0.161 53.274 53.050 0.106 0.000 0.903 301 N CB -0.036 38.501 38.487 0.084 0.000 0.969 301 N HN 0.165 nan 8.380 nan 0.000 0.450 302 W N 1.561 122.887 121.300 0.044 0.000 2.381 302 W HA 0.444 5.104 4.660 0.000 0.000 0.329 302 W C 1.147 177.706 176.519 0.066 0.000 1.157 302 W CA 0.613 57.998 57.345 0.067 0.000 1.240 302 W CB 0.533 30.081 29.460 0.146 0.000 1.199 302 W HN 0.242 nan 8.180 nan 0.000 0.579 303 G N 3.509 111.536 108.800 -1.289 0.000 2.596 303 G HA2 -0.396 3.564 3.960 0.000 0.000 0.295 303 G HA3 -0.396 3.564 3.960 0.000 0.000 0.295 303 G C -0.124 174.544 174.900 -0.386 0.000 1.240 303 G CA 0.513 44.961 45.100 -1.087 0.000 0.985 303 G HN 0.870 nan 8.290 nan 0.000 0.555 304 N N 1.767 120.390 118.700 -0.128 0.000 2.801 304 N HA 0.308 5.048 4.740 0.000 0.000 0.235 304 N C 0.392 175.972 175.510 0.116 0.000 1.069 304 N CA 0.294 53.336 53.050 -0.014 0.000 0.946 304 N CB -0.399 38.120 38.487 0.053 0.000 1.212 304 N HN 0.675 nan 8.380 nan 0.000 0.509 305 K N 1.671 122.122 120.400 0.085 0.000 3.069 305 K HA -0.220 4.100 4.320 0.000 0.000 0.267 305 K C 0.668 177.405 176.600 0.229 0.000 1.082 305 K CA 0.736 57.116 56.287 0.154 0.000 0.782 305 K CB -1.607 30.995 32.500 0.169 0.000 1.230 305 K HN 0.810 nan 8.250 nan 0.000 0.488 306 G N -1.624 107.295 108.800 0.198 0.000 2.175 306 G HA2 -0.335 3.625 3.960 0.000 0.000 0.244 306 G HA3 -0.335 3.625 3.960 0.000 0.000 0.244 306 G C -0.171 174.776 174.900 0.079 0.000 0.982 306 G CA 0.430 45.641 45.100 0.186 0.000 0.641 306 G HN 0.300 nan 8.290 nan 0.000 0.527 307 Y N -0.511 119.913 120.300 0.207 0.000 2.567 307 Y HA 0.804 5.354 4.550 0.000 0.000 0.333 307 Y C 0.427 176.398 175.900 0.119 0.000 1.106 307 Y CA -0.810 57.395 58.100 0.175 0.000 1.157 307 Y CB 1.856 40.376 38.460 0.101 0.000 1.277 307 Y HN 0.272 nan 8.280 nan 0.000 0.490 308 I N 2.361 123.054 120.570 0.205 0.000 2.656 308 I HA 0.397 4.567 4.170 0.000 0.000 0.292 308 I C -1.892 174.176 176.117 -0.082 0.000 1.144 308 I CA -0.744 60.417 61.300 -0.231 0.000 1.038 308 I CB 1.334 38.934 38.000 -0.666 0.000 1.244 308 I HN 0.472 nan 8.210 nan 0.000 0.420 309 L N 7.761 128.923 121.223 -0.101 0.000 2.260 309 L HA 0.473 4.813 4.340 0.000 0.000 0.289 309 L C -0.380 176.559 176.870 0.115 0.000 1.057 309 L CA -0.226 54.606 54.840 -0.014 0.000 0.811 309 L CB 1.190 43.147 42.059 -0.170 0.000 1.184 309 L HN 0.554 nan 8.230 nan 0.000 0.429 310 M N 2.725 122.497 119.600 0.286 0.000 2.336 310 M HA 0.462 4.942 4.480 0.000 0.000 0.342 310 M C 0.302 176.880 176.300 0.463 0.000 1.128 310 M CA -0.602 54.947 55.300 0.414 0.000 1.016 310 M CB 2.001 34.868 32.600 0.445 0.000 1.665 310 M HN 0.660 nan 8.290 nan 0.000 0.445 311 A N 3.213 126.277 122.820 0.407 0.000 2.584 311 A HA 0.118 4.438 4.320 0.000 0.000 0.239 311 A C -0.025 177.746 177.584 0.313 0.000 1.043 311 A CA 0.515 52.734 52.037 0.303 0.000 0.756 311 A CB -0.005 19.159 19.000 0.274 0.000 0.963 311 A HN 0.904 nan 8.150 nan 0.000 0.511 312 R N 2.468 123.014 120.500 0.076 0.000 2.589 312 R HA 0.388 4.728 4.340 0.000 0.000 0.293 312 R C -0.236 176.029 176.300 -0.059 0.000 0.963 312 R CA -0.490 55.541 56.100 -0.115 0.000 0.905 312 R CB 0.484 30.288 30.300 -0.827 0.000 1.144 312 R HN 0.831 nan 8.270 nan 0.000 0.459 313 N N 1.607 120.331 118.700 0.040 0.000 2.747 313 N HA -0.186 4.554 4.740 0.000 0.000 0.249 313 N C -1.072 174.442 175.510 0.006 0.000 1.107 313 N CA 1.206 54.263 53.050 0.011 0.000 0.707 313 N CB -0.742 37.702 38.487 -0.070 0.000 1.054 313 N HN 0.534 nan 8.380 nan 0.000 0.555 314 K N 1.101 121.530 120.400 0.047 0.000 3.082 314 K HA 0.318 4.638 4.320 0.000 0.000 0.203 314 K C 0.093 176.732 176.600 0.064 0.000 1.177 314 K CA -0.325 55.956 56.287 -0.010 0.000 1.041 314 K CB -0.394 32.063 32.500 -0.072 0.000 1.312 314 K HN 0.188 nan 8.250 nan 0.000 0.526 315 N N 2.096 120.836 118.700 0.066 0.000 2.740 315 N HA -0.270 4.470 4.740 0.000 0.000 0.248 315 N C -0.982 174.600 175.510 0.120 0.000 1.062 315 N CA 1.137 54.238 53.050 0.085 0.000 0.704 315 N CB -1.610 36.923 38.487 0.077 0.000 0.968 315 N HN 0.684 nan 8.380 nan 0.000 0.547 316 N N -2.163 116.624 118.700 0.145 0.000 2.714 316 N HA -0.206 4.534 4.740 0.000 0.000 0.253 316 N C -0.310 175.299 175.510 0.165 0.000 1.024 316 N CA 1.177 54.320 53.050 0.155 0.000 0.726 316 N CB -1.297 37.254 38.487 0.107 0.000 0.908 316 N HN 0.791 nan 8.380 nan 0.000 0.542 317 A N 0.350 123.303 122.820 0.222 0.000 2.566 317 A HA 0.335 4.655 4.320 0.000 0.000 0.245 317 A C 1.821 179.528 177.584 0.204 0.000 1.056 317 A CA 0.639 52.826 52.037 0.250 0.000 0.757 317 A CB -0.261 18.960 19.000 0.368 0.000 0.979 317 A HN 1.341 nan 8.150 nan 0.000 0.508 318 c N 0.621 119.313 118.600 0.153 0.000 4.473 318 c HA -0.176 4.394 4.570 0.000 0.000 0.272 318 c C 1.745 175.876 174.090 0.068 0.000 1.434 318 c CA 0.868 57.267 56.329 0.117 0.000 1.761 318 c CB -2.074 40.542 42.510 0.176 0.000 1.564 318 c HN 2.890 nan 8.230 nan 0.000 0.725 319 G N -0.434 108.410 108.800 0.072 0.000 2.176 319 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 319 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 319 G C 0.476 175.380 174.900 0.007 0.000 1.024 319 G CA 0.518 45.641 45.100 0.039 0.000 0.755 319 G HN 1.160 nan 8.290 nan 0.000 0.507 320 I N 0.310 120.883 120.570 0.005 0.000 2.300 320 I HA 0.023 4.193 4.170 0.000 0.000 0.252 320 I C 2.365 178.388 176.117 -0.157 0.000 1.119 320 I CA 2.801 64.041 61.300 -0.099 0.000 1.384 320 I CB -0.002 37.898 38.000 -0.166 0.000 1.062 320 I HN 0.675 nan 8.210 nan 0.000 0.426 321 A N -0.720 122.053 122.820 -0.079 0.000 2.500 321 A HA 0.239 4.559 4.320 0.000 0.000 0.267 321 A C 1.504 179.079 177.584 -0.015 0.000 1.290 321 A CA -0.112 51.887 52.037 -0.064 0.000 0.928 321 A CB -0.587 18.406 19.000 -0.011 0.000 1.066 321 A HN 0.393 nan 8.150 nan 0.000 0.516 322 N N -0.499 118.195 118.700 -0.010 0.000 2.376 322 N HA 0.072 4.812 4.740 0.000 0.000 0.177 322 N C 0.006 175.521 175.510 0.008 0.000 1.024 322 N CA 0.820 53.874 53.050 0.007 0.000 0.893 322 N CB 0.284 38.779 38.487 0.012 0.000 0.980 322 N HN 0.382 nan 8.380 nan 0.000 0.439 323 L N 0.105 121.328 121.223 0.000 0.000 2.613 323 L HA 0.497 4.837 4.340 0.000 0.000 0.275 323 L C -1.010 175.867 176.870 0.011 0.000 1.453 323 L CA -0.302 54.547 54.840 0.014 0.000 0.725 323 L CB 0.379 42.456 42.059 0.031 0.000 1.013 323 L HN -0.127 nan 8.230 nan 0.000 0.520 324 A N 0.652 123.479 122.820 0.012 0.000 2.303 324 A HA 0.949 5.269 4.320 0.000 0.000 0.317 324 A C -0.093 177.533 177.584 0.070 0.000 1.149 324 A CA 0.298 52.354 52.037 0.031 0.000 0.822 324 A CB 1.029 20.032 19.000 0.005 0.000 1.131 324 A HN 0.623 nan 8.150 nan 0.000 0.493 325 S N -0.222 115.554 115.700 0.126 0.000 2.588 325 S HA 0.840 5.310 4.470 0.000 0.000 0.269 325 S C -0.910 173.815 174.600 0.209 0.000 1.157 325 S CA -0.649 57.612 58.200 0.102 0.000 0.824 325 S CB 1.019 64.308 63.200 0.149 0.000 1.126 325 S HN 1.783 nan 8.310 nan 0.000 0.464 326 F N -1.599 118.391 119.950 0.066 0.000 2.631 326 F HA 0.921 5.448 4.527 0.000 0.000 0.308 326 F C -3.277 172.265 175.800 -0.430 0.000 1.097 326 F CA -2.343 55.561 58.000 -0.160 0.000 0.952 326 F CB 1.187 40.141 39.000 -0.076 0.000 1.307 326 F HN 0.485 nan 8.300 nan 0.000 0.450 327 P HA 0.293 nan 4.420 nan 0.000 0.281 327 P C -1.545 175.719 177.300 -0.059 0.000 1.249 327 P CA -0.509 62.253 63.100 -0.563 0.000 0.810 327 P CB 1.849 33.068 31.700 -0.801 0.000 1.008 328 K N 2.026 122.403 120.400 -0.039 0.000 2.183 328 K HA 0.569 4.889 4.320 0.000 0.000 0.274 328 K C 0.075 176.669 176.600 -0.010 0.000 1.009 328 K CA -0.502 55.802 56.287 0.027 0.000 0.888 328 K CB 1.518 34.026 32.500 0.012 0.000 1.078 328 K HN 0.519 nan 8.250 nan 0.000 0.459 329 M N 0.000 119.596 119.600 -0.007 0.000 2.572 329 M HA 0.000 4.480 4.480 0.000 0.000 0.227 329 M CA 0.000 55.289 55.300 -0.017 0.000 0.988 329 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 329 M HN 0.000 nan 8.290 nan 0.000 0.411