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 2nn8_1_A DATA FIRST_RESID 113 DATA SEQUENCE PLIVPYNLPL PGGVVPRMLI TILGTVKPNA NRIALDFQRG NDVAFHFNPR DATA SEQUENCE FNENNRRVIV CNTKLDNNWG REERQSVFPF ESGKPFKIQV LVEPDHFKVA DATA SEQUENCE VNDAHLLQYN HRVKKLNEIS KLGISGDIDL TSASYTMI 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 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P C 0.000 177.268 177.300 -0.053 0.000 1.155 113 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 113 P CB 0.000 31.671 31.700 -0.049 0.000 0.726 114 L N 0.395 121.564 121.223 -0.090 0.000 2.331 114 L HA 0.514 4.855 4.340 0.002 0.000 0.275 114 L C 0.309 177.186 176.870 0.011 0.000 1.022 114 L CA -1.361 53.432 54.840 -0.078 0.000 0.812 114 L CB 0.956 42.791 42.059 -0.374 0.000 1.257 114 L HN 0.234 nan 8.230 nan 0.000 0.435 115 I N 2.589 123.233 120.570 0.124 0.000 2.496 115 I HA 0.151 4.322 4.170 0.002 0.000 0.285 115 I C 0.134 176.347 176.117 0.160 0.000 1.080 115 I CA -0.057 61.314 61.300 0.119 0.000 1.404 115 I CB 1.309 39.373 38.000 0.107 0.000 1.403 115 I HN 0.194 nan 8.210 nan 0.000 0.539 116 V N 7.992 127.962 119.914 0.094 0.000 2.435 116 V HA 0.369 4.490 4.120 0.002 0.000 0.290 116 V C -1.753 174.379 176.094 0.063 0.000 1.030 116 V CA -1.367 60.987 62.300 0.091 0.000 0.881 116 V CB 1.485 33.342 31.823 0.056 0.000 0.983 116 V HN 0.683 nan 8.190 nan 0.000 0.445 117 P HA 0.223 nan 4.420 nan 0.000 0.271 117 P C -1.490 175.881 177.300 0.117 0.000 1.218 117 P CA -0.144 63.001 63.100 0.076 0.000 0.780 117 P CB 0.626 32.351 31.700 0.041 0.000 0.901 118 Y N 1.768 122.062 120.300 -0.009 0.000 2.376 118 Y HA 0.375 4.926 4.550 0.001 0.000 0.340 118 Y C -0.285 175.605 175.900 -0.017 0.000 0.965 118 Y CA -1.031 57.063 58.100 -0.009 0.000 1.078 118 Y CB 1.731 40.186 38.460 -0.007 0.000 1.193 118 Y HN 0.345 nan 8.280 nan 0.000 0.452 119 N N 5.151 123.590 118.700 -0.435 0.000 2.444 119 N HA 0.334 5.075 4.740 0.002 0.000 0.262 119 N C -2.063 173.222 175.510 -0.375 0.000 0.974 119 N CA -0.515 52.362 53.050 -0.289 0.000 0.933 119 N CB 0.958 39.322 38.487 -0.204 0.000 1.137 119 N HN 0.637 nan 8.380 nan 0.000 0.498 120 L N 6.076 127.263 121.223 -0.060 0.000 2.277 120 L HA 0.652 4.993 4.340 0.002 0.000 0.284 120 L C -2.502 174.421 176.870 0.087 0.000 1.028 120 L CA -2.081 52.817 54.840 0.096 0.000 0.835 120 L CB 0.964 43.181 42.059 0.262 0.000 1.215 120 L HN 0.532 nan 8.230 nan 0.000 0.425 121 P HA 0.161 nan 4.420 nan 0.000 0.268 121 P C -1.067 176.314 177.300 0.133 0.000 1.205 121 P CA 0.211 63.361 63.100 0.083 0.000 0.771 121 P CB 0.499 32.240 31.700 0.068 0.000 0.858 122 L N 4.817 126.070 121.223 0.049 0.000 2.387 122 L HA 0.365 4.706 4.340 0.002 0.000 0.259 122 L C -2.349 174.479 176.870 -0.071 0.000 1.050 122 L CA -2.318 52.481 54.840 -0.069 0.000 0.922 122 L CB 1.263 43.321 42.059 -0.002 0.000 1.280 122 L HN 0.111 nan 8.230 nan 0.000 0.449 123 P HA 0.081 nan 4.420 nan 0.000 0.266 123 P C 0.987 178.265 177.300 -0.037 0.000 1.215 123 P CA 0.571 63.658 63.100 -0.022 0.000 0.763 123 P CB 0.923 32.633 31.700 0.017 0.000 0.806 124 G N 2.652 111.444 108.800 -0.015 0.000 2.153 124 G HA2 0.004 3.965 3.960 0.002 0.000 0.252 124 G HA3 0.004 3.965 3.960 0.002 0.000 0.252 124 G C 0.615 175.504 174.900 -0.018 0.000 0.994 124 G CA 0.339 45.430 45.100 -0.015 0.000 0.698 124 G HN 0.993 nan 8.290 nan 0.000 0.521 125 G N -2.355 106.439 108.800 -0.012 0.000 2.693 125 G HA2 0.242 4.203 3.960 0.002 0.000 0.226 125 G HA3 0.242 4.203 3.960 0.002 0.000 0.226 125 G C 0.564 175.461 174.900 -0.006 0.000 1.354 125 G CA 1.161 46.267 45.100 0.010 0.000 0.873 125 G HN 2.088 nan 8.290 nan 0.000 0.562 126 V N -2.841 117.086 119.914 0.021 0.000 3.096 126 V HA 0.930 5.051 4.120 0.002 0.000 0.319 126 V C 0.557 176.621 176.094 -0.049 0.000 1.082 126 V CA -0.115 62.190 62.300 0.009 0.000 1.022 126 V CB 1.481 33.356 31.823 0.086 0.000 1.103 126 V HN 2.315 nan 8.190 nan 0.000 0.455 127 V N 1.850 121.732 119.914 -0.055 0.000 3.077 127 V HA 0.580 4.701 4.120 0.002 0.000 0.299 127 V C -2.795 173.265 176.094 -0.056 0.000 1.276 127 V CA -1.863 60.397 62.300 -0.066 0.000 0.993 127 V CB 2.782 34.579 31.823 -0.043 0.000 1.076 127 V HN 0.983 nan 8.190 nan 0.000 0.434 128 P HA 0.298 nan 4.420 nan 0.000 0.265 128 P C 0.022 177.316 177.300 -0.010 0.000 1.187 128 P CA 0.508 63.586 63.100 -0.036 0.000 0.766 128 P CB 0.207 31.887 31.700 -0.033 0.000 0.820 129 R N -1.314 119.190 120.500 0.006 0.000 3.408 129 R HA -0.161 4.180 4.340 0.002 0.000 0.494 129 R C 0.315 176.641 176.300 0.044 0.000 0.800 129 R CA 0.462 56.576 56.100 0.024 0.000 1.331 129 R CB -2.048 28.263 30.300 0.018 0.000 2.035 129 R HN 0.467 nan 8.270 nan 0.000 0.464 130 M N 2.060 121.687 119.600 0.046 0.000 2.162 130 M HA 0.300 4.781 4.480 0.002 0.000 0.356 130 M C -0.692 175.680 176.300 0.120 0.000 1.303 130 M CA -0.316 55.031 55.300 0.079 0.000 1.116 130 M CB 0.683 33.315 32.600 0.054 0.000 1.632 130 M HN 0.139 nan 8.290 nan 0.000 0.469 131 L N 7.194 128.508 121.223 0.151 0.000 2.305 131 L HA 0.577 4.917 4.340 0.002 0.000 0.284 131 L C -1.525 175.479 176.870 0.222 0.000 1.013 131 L CA -0.202 54.736 54.840 0.164 0.000 0.819 131 L CB 1.306 43.440 42.059 0.124 0.000 1.227 131 L HN 0.670 nan 8.230 nan 0.000 0.417 132 I N 4.136 124.858 120.570 0.253 0.000 2.354 132 I HA 0.472 4.643 4.170 0.002 0.000 0.292 132 I C 0.008 176.246 176.117 0.202 0.000 0.989 132 I CA 0.097 61.569 61.300 0.288 0.000 1.188 132 I CB 1.842 40.083 38.000 0.400 0.000 1.342 132 I HN 0.539 nan 8.210 nan 0.000 0.457 133 T N 7.063 121.708 114.554 0.151 0.000 2.786 133 T HA 0.668 5.019 4.350 0.002 0.000 0.283 133 T C -0.368 174.378 174.700 0.076 0.000 0.992 133 T CA -0.268 61.893 62.100 0.101 0.000 0.954 133 T CB 0.743 69.650 68.868 0.065 0.000 0.934 133 T HN 0.138 nan 8.240 nan 0.000 0.440 134 I N 3.789 124.417 120.570 0.096 0.000 2.389 134 I HA 0.437 4.608 4.170 0.002 0.000 0.288 134 I C -0.523 175.633 176.117 0.065 0.000 0.999 134 I CA -0.420 60.935 61.300 0.091 0.000 1.129 134 I CB 1.331 39.432 38.000 0.168 0.000 1.288 134 I HN 0.396 nan 8.210 nan 0.000 0.444 135 L N 5.884 127.058 121.223 -0.083 0.000 2.322 135 L HA 0.960 5.301 4.340 0.002 0.000 0.281 135 L C 0.405 177.004 176.870 -0.451 0.000 1.014 135 L CA -0.289 54.394 54.840 -0.261 0.000 0.815 135 L CB 1.733 43.680 42.059 -0.186 0.000 1.247 135 L HN 0.808 nan 8.230 nan 0.000 0.421 136 G N 1.002 109.215 108.800 -0.978 0.000 2.554 136 G HA2 0.569 4.530 3.960 0.002 0.000 0.306 136 G HA3 0.569 4.530 3.960 0.002 0.000 0.306 136 G C -1.611 172.753 174.900 -0.893 0.000 1.320 136 G CA -0.337 44.280 45.100 -0.806 0.000 0.800 136 G HN 0.312 nan 8.290 nan 0.000 0.481 137 T N 0.284 114.668 114.554 -0.283 0.000 2.881 137 T HA 0.529 4.880 4.350 0.002 0.000 0.290 137 T C -0.112 174.727 174.700 0.231 0.000 1.000 137 T CA -0.330 61.767 62.100 -0.005 0.000 0.978 137 T CB 1.784 70.636 68.868 -0.026 0.000 0.997 137 T HN 0.526 nan 8.240 nan 0.000 0.443 138 V N 4.150 124.281 119.914 0.361 0.000 2.572 138 V HA 0.162 4.283 4.120 0.002 0.000 0.291 138 V C 0.869 176.995 176.094 0.055 0.000 1.039 138 V CA -0.336 62.092 62.300 0.215 0.000 1.055 138 V CB 0.253 32.194 31.823 0.197 0.000 0.969 138 V HN 0.731 nan 8.190 nan 0.000 0.482 139 K N 5.245 125.630 120.400 -0.025 0.000 2.276 139 K HA 0.219 4.540 4.320 0.002 0.000 0.259 139 K C -2.374 174.173 176.600 -0.087 0.000 1.001 139 K CA -1.203 55.054 56.287 -0.051 0.000 0.927 139 K CB 0.124 32.585 32.500 -0.064 0.000 0.969 139 K HN 0.428 nan 8.250 nan 0.000 0.490 140 P HA -0.013 nan 4.420 nan 0.000 0.269 140 P C -0.883 176.360 177.300 -0.095 0.000 1.209 140 P CA 0.054 63.117 63.100 -0.060 0.000 0.776 140 P CB 0.361 32.042 31.700 -0.032 0.000 0.876 141 N N -1.507 117.132 118.700 -0.102 0.000 2.735 141 N HA -0.201 4.540 4.740 0.002 0.000 0.248 141 N C -0.069 175.332 175.510 -0.181 0.000 1.083 141 N CA 1.037 54.022 53.050 -0.109 0.000 0.703 141 N CB -1.753 36.695 38.487 -0.065 0.000 1.005 141 N HN 0.591 nan 8.380 nan 0.000 0.550 142 A N 0.173 122.787 122.820 -0.344 0.000 2.483 142 A HA 0.282 4.603 4.320 0.002 0.000 0.238 142 A C 1.310 178.646 177.584 -0.414 0.000 1.070 142 A CA 0.130 51.868 52.037 -0.498 0.000 0.770 142 A CB 0.391 18.828 19.000 -0.938 0.000 1.008 142 A HN 0.333 nan 8.150 nan 0.000 0.497 143 N N 0.154 118.737 118.700 -0.196 0.000 2.510 143 N HA 0.093 4.834 4.740 0.002 0.000 0.186 143 N C 0.339 175.964 175.510 0.192 0.000 1.051 143 N CA 0.812 53.868 53.050 0.011 0.000 0.877 143 N CB 0.282 38.766 38.487 -0.005 0.000 1.183 143 N HN 0.849 nan 8.380 nan 0.000 0.443 144 R N -0.340 120.234 120.500 0.123 0.000 2.692 144 R HA 0.584 4.925 4.340 0.002 0.000 0.269 144 R C -1.620 174.710 176.300 0.051 0.000 1.030 144 R CA -0.594 55.591 56.100 0.143 0.000 0.882 144 R CB 1.077 31.393 30.300 0.027 0.000 1.250 144 R HN -0.187 nan 8.270 nan 0.000 0.465 145 I N 0.694 121.235 120.570 -0.048 0.000 2.730 145 I HA 0.741 4.912 4.170 0.002 0.000 0.298 145 I C -0.864 175.122 176.117 -0.218 0.000 1.089 145 I CA -1.130 60.070 61.300 -0.167 0.000 1.041 145 I CB 2.431 40.212 38.000 -0.366 0.000 1.235 145 I HN 0.904 nan 8.210 nan 0.000 0.423 146 A N 6.165 128.889 122.820 -0.161 0.000 2.427 146 A HA 0.805 5.126 4.320 0.002 0.000 0.298 146 A C -1.353 176.154 177.584 -0.128 0.000 1.036 146 A CA -0.442 51.478 52.037 -0.195 0.000 0.701 146 A CB 1.309 20.245 19.000 -0.106 0.000 1.250 146 A HN 0.623 nan 8.150 nan 0.000 0.412 147 L N 2.252 123.383 121.223 -0.154 0.000 2.296 147 L HA 0.487 4.828 4.340 0.002 0.000 0.286 147 L C -0.955 175.785 176.870 -0.216 0.000 1.023 147 L CA -0.637 54.088 54.840 -0.191 0.000 0.812 147 L CB 1.805 43.741 42.059 -0.205 0.000 1.223 147 L HN 0.624 nan 8.230 nan 0.000 0.421 148 D N 4.038 124.326 120.400 -0.186 0.000 2.454 148 D HA 0.281 4.922 4.640 0.002 0.000 0.247 148 D C -0.798 175.422 176.300 -0.133 0.000 1.129 148 D CA -0.250 53.726 54.000 -0.040 0.000 0.877 148 D CB 1.487 42.338 40.800 0.085 0.000 1.082 148 D HN 0.150 nan 8.370 nan 0.000 0.537 149 F N 1.843 121.767 119.950 -0.043 0.000 2.444 149 F HA 0.163 4.690 4.527 0.001 0.000 0.360 149 F C 1.170 177.012 175.800 0.070 0.000 1.106 149 F CA -0.157 57.855 58.000 0.020 0.000 1.170 149 F CB 0.806 39.806 39.000 -0.000 0.000 1.113 149 F HN -0.011 nan 8.300 nan 0.000 0.521 150 Q N 2.887 122.796 119.800 0.183 0.000 2.274 150 Q HA 0.459 4.800 4.340 0.002 0.000 0.260 150 Q C -0.321 175.753 176.000 0.123 0.000 0.974 150 Q CA -1.000 54.876 55.803 0.122 0.000 0.876 150 Q CB 2.274 31.045 28.738 0.055 0.000 1.297 150 Q HN 0.506 nan 8.270 nan 0.000 0.446 151 R N 1.842 122.399 120.500 0.096 0.000 2.335 151 R HA 0.417 4.758 4.340 0.002 0.000 0.302 151 R C 0.311 176.632 176.300 0.036 0.000 1.147 151 R CA 0.506 56.649 56.100 0.072 0.000 1.111 151 R CB -0.027 30.320 30.300 0.079 0.000 1.122 151 R HN 0.882 nan 8.270 nan 0.000 0.557 152 G N 3.524 112.340 108.800 0.026 0.000 2.651 152 G HA2 -0.496 3.465 3.960 0.002 0.000 0.315 152 G HA3 -0.496 3.465 3.960 0.002 0.000 0.315 152 G C 0.637 175.535 174.900 -0.004 0.000 1.258 152 G CA 0.737 45.841 45.100 0.008 0.000 1.002 152 G HN 0.653 nan 8.290 nan 0.000 0.551 153 N N 1.243 119.932 118.700 -0.019 0.000 2.459 153 N HA 0.073 4.814 4.740 0.002 0.000 0.181 153 N C 0.360 175.831 175.510 -0.065 0.000 1.046 153 N CA 1.280 54.305 53.050 -0.041 0.000 0.904 153 N CB -0.031 38.427 38.487 -0.048 0.000 0.964 153 N HN 0.487 nan 8.380 nan 0.000 0.444 154 D N -0.447 119.926 120.400 -0.045 0.000 2.339 154 D HA 0.116 4.757 4.640 0.002 0.000 0.245 154 D C -0.590 175.695 176.300 -0.026 0.000 1.115 154 D CA -0.126 53.838 54.000 -0.059 0.000 0.917 154 D CB 1.592 42.381 40.800 -0.018 0.000 1.192 154 D HN -0.227 nan 8.370 nan 0.000 0.428 155 V N 2.400 122.280 119.914 -0.057 0.000 2.311 155 V HA 0.327 4.448 4.120 0.002 0.000 0.275 155 V C 1.205 177.398 176.094 0.165 0.000 1.022 155 V CA -0.489 61.843 62.300 0.052 0.000 0.830 155 V CB 0.894 32.738 31.823 0.035 0.000 1.012 155 V HN 0.706 nan 8.190 nan 0.000 0.452 156 A N 4.726 127.691 122.820 0.241 0.000 1.902 156 A HA 0.025 4.346 4.320 0.002 0.000 0.217 156 A C 0.671 178.528 177.584 0.456 0.000 1.181 156 A CA 1.590 53.832 52.037 0.341 0.000 0.623 156 A CB -0.033 19.194 19.000 0.378 0.000 0.818 156 A HN 0.736 nan 8.150 nan 0.000 0.443 157 F N -0.397 119.637 119.950 0.140 0.000 2.730 157 F HA 0.494 5.021 4.527 0.001 0.000 0.335 157 F C -1.120 174.731 175.800 0.085 0.000 1.212 157 F CA -1.773 56.163 58.000 -0.108 0.000 1.016 157 F CB 0.708 39.323 39.000 -0.641 0.000 1.290 157 F HN 0.225 nan 8.300 nan 0.000 0.495 158 H N 6.399 125.384 119.070 -0.141 0.000 2.504 158 H HA 0.500 5.057 4.556 0.002 0.000 0.322 158 H C -1.862 173.214 175.328 -0.419 0.000 1.055 158 H CA -0.584 55.360 56.048 -0.174 0.000 1.231 158 H CB 0.995 30.852 29.762 0.158 0.000 1.417 158 H HN 0.499 nan 8.280 nan 0.000 0.472 159 F N 6.064 125.453 119.950 -0.935 0.000 2.445 159 F HA 0.330 4.859 4.527 0.003 0.000 0.348 159 F C -1.090 174.305 175.800 -0.675 0.000 1.125 159 F CA -0.586 56.956 58.000 -0.765 0.000 0.983 159 F CB 0.730 39.259 39.000 -0.785 0.000 1.198 159 F HN 0.696 nan 8.300 nan 0.000 0.436 160 N N 7.881 126.003 118.700 -0.963 0.000 2.762 160 N HA 0.349 5.090 4.740 0.002 0.000 0.252 160 N C -3.016 172.127 175.510 -0.611 0.000 1.269 160 N CA -1.832 50.767 53.050 -0.751 0.000 0.799 160 N CB 1.333 39.402 38.487 -0.697 0.000 1.173 160 N HN 0.200 nan 8.380 nan 0.000 0.516 161 P HA 0.059 nan 4.420 nan 0.000 0.267 161 P C -0.973 176.198 177.300 -0.214 0.000 1.209 161 P CA 0.356 63.159 63.100 -0.495 0.000 0.763 161 P CB 0.436 31.594 31.700 -0.903 0.000 0.816 162 R N 3.092 123.540 120.500 -0.087 0.000 2.393 162 R HA 0.345 4.686 4.340 0.002 0.000 0.315 162 R C 0.197 176.389 176.300 -0.179 0.000 0.952 162 R CA -0.499 55.566 56.100 -0.058 0.000 0.842 162 R CB 0.765 31.011 30.300 -0.090 0.000 1.163 162 R HN 0.402 nan 8.270 nan 0.000 0.450 163 F N 0.725 120.624 119.950 -0.085 0.000 2.615 163 F HA 0.080 4.607 4.527 0.001 0.000 0.297 163 F C 0.954 176.630 175.800 -0.207 0.000 1.124 163 F CA 0.564 58.457 58.000 -0.179 0.000 1.451 163 F CB 0.364 39.341 39.000 -0.038 0.000 1.103 163 F HN 0.448 nan 8.300 nan 0.000 0.569 164 N N 0.394 119.098 118.700 0.006 0.000 2.751 164 N HA 0.027 4.768 4.740 0.002 0.000 0.234 164 N C -1.206 174.275 175.510 -0.048 0.000 1.403 164 N CA -0.013 53.017 53.050 -0.034 0.000 0.747 164 N CB 0.299 38.787 38.487 0.001 0.000 1.326 164 N HN 0.063 nan 8.380 nan 0.000 0.532 165 E N 2.318 122.468 120.200 -0.083 0.000 2.063 165 E HA 0.152 4.503 4.350 0.002 0.000 0.265 165 E C -0.457 176.103 176.600 -0.066 0.000 0.919 165 E CA -0.346 56.012 56.400 -0.070 0.000 0.756 165 E CB 0.226 29.877 29.700 -0.081 0.000 1.120 165 E HN 0.467 nan 8.360 nan 0.000 0.414 166 N N 4.844 123.515 118.700 -0.049 0.000 2.725 166 N HA -0.242 4.499 4.740 0.002 0.000 0.251 166 N C -0.689 174.792 175.510 -0.049 0.000 1.031 166 N CA 1.077 54.101 53.050 -0.042 0.000 0.720 166 N CB -1.205 37.259 38.487 -0.038 0.000 0.930 166 N HN 0.786 nan 8.380 nan 0.000 0.543 167 N N -2.056 116.613 118.700 -0.052 0.000 2.741 167 N HA -0.204 4.537 4.740 0.002 0.000 0.251 167 N C -0.635 174.826 175.510 -0.081 0.000 1.112 167 N CA 1.100 54.116 53.050 -0.056 0.000 0.750 167 N CB -0.383 38.080 38.487 -0.040 0.000 1.119 167 N HN 0.523 nan 8.380 nan 0.000 0.561 168 R N 0.562 120.997 120.500 -0.108 0.000 2.803 168 R HA 0.485 4.826 4.340 0.002 0.000 0.276 168 R C 0.434 176.581 176.300 -0.255 0.000 0.978 168 R CA -0.586 55.422 56.100 -0.152 0.000 0.939 168 R CB 1.566 31.796 30.300 -0.117 0.000 1.179 168 R HN 0.083 nan 8.270 nan 0.000 0.472 169 R N 0.582 120.842 120.500 -0.399 0.000 2.294 169 R HA 0.633 4.974 4.340 0.002 0.000 0.319 169 R C -0.588 175.381 176.300 -0.552 0.000 0.984 169 R CA -0.826 54.783 56.100 -0.818 0.000 0.861 169 R CB 1.862 31.267 30.300 -1.492 0.000 1.104 169 R HN 0.287 nan 8.270 nan 0.000 0.451 170 V N 4.765 124.471 119.914 -0.347 0.000 3.048 170 V HA 0.473 4.594 4.120 0.002 0.000 0.303 170 V C -1.259 174.870 176.094 0.058 0.000 1.214 170 V CA -0.832 61.444 62.300 -0.039 0.000 0.984 170 V CB 2.623 34.398 31.823 -0.079 0.000 1.054 170 V HN 0.654 nan 8.190 nan 0.000 0.430 171 I N 5.470 126.055 120.570 0.025 0.000 2.321 171 I HA 0.489 4.660 4.170 0.002 0.000 0.291 171 I C -0.531 175.488 176.117 -0.162 0.000 0.998 171 I CA -0.771 60.423 61.300 -0.177 0.000 1.227 171 I CB 1.772 39.593 38.000 -0.298 0.000 1.368 171 I HN 0.290 nan 8.210 nan 0.000 0.466 172 V N 5.930 125.709 119.914 -0.225 0.000 2.398 172 V HA 0.339 4.460 4.120 0.002 0.000 0.286 172 V C -0.233 175.774 176.094 -0.145 0.000 1.026 172 V CA -0.402 61.816 62.300 -0.136 0.000 0.868 172 V CB 1.414 33.159 31.823 -0.130 0.000 0.982 172 V HN 0.811 nan 8.190 nan 0.000 0.443 173 C N 4.939 124.255 119.300 0.028 0.000 2.456 173 C HA 0.811 5.272 4.460 0.002 0.000 0.325 173 C C 0.202 175.350 174.990 0.262 0.000 1.217 173 C CA -0.516 58.570 59.018 0.113 0.000 1.687 173 C CB 1.367 29.285 27.740 0.296 0.000 2.270 173 C HN 0.962 nan 8.230 nan 0.000 0.499 174 N N -0.324 118.541 118.700 0.275 0.000 3.179 174 N HA 0.532 5.273 4.740 0.002 0.000 0.250 174 N C -1.663 174.201 175.510 0.589 0.000 1.507 174 N CA -0.212 53.122 53.050 0.474 0.000 0.883 174 N CB 2.108 40.796 38.487 0.336 0.000 1.435 174 N HN 0.624 nan 8.380 nan 0.000 0.532 175 T N 0.888 115.822 114.554 0.634 0.000 2.886 175 T HA 0.423 4.774 4.350 0.002 0.000 0.292 175 T C -0.868 173.980 174.700 0.247 0.000 1.012 175 T CA -0.556 61.819 62.100 0.459 0.000 0.982 175 T CB 1.505 70.623 68.868 0.417 0.000 1.018 175 T HN 0.344 nan 8.240 nan 0.000 0.451 176 K N 3.627 123.939 120.400 -0.148 0.000 2.307 176 K HA 0.634 4.955 4.320 0.002 0.000 0.263 176 K C -1.348 175.093 176.600 -0.264 0.000 0.973 176 K CA -0.636 55.308 56.287 -0.572 0.000 0.846 176 K CB 0.602 32.324 32.500 -1.297 0.000 1.100 176 K HN 0.498 nan 8.250 nan 0.000 0.438 177 L N 4.100 125.214 121.223 -0.181 0.000 2.356 177 L HA 0.294 4.635 4.340 0.002 0.000 0.277 177 L C -0.548 176.257 176.870 -0.108 0.000 0.996 177 L CA -0.804 53.979 54.840 -0.095 0.000 0.822 177 L CB 1.840 43.884 42.059 -0.025 0.000 1.256 177 L HN 0.774 nan 8.230 nan 0.000 0.413 178 D N 2.420 122.764 120.400 -0.093 0.000 2.708 178 D HA -0.232 4.409 4.640 0.002 0.000 0.236 178 D C 0.430 176.665 176.300 -0.107 0.000 1.146 178 D CA 1.017 54.969 54.000 -0.079 0.000 0.662 178 D CB -0.823 39.948 40.800 -0.048 0.000 1.059 178 D HN 0.829 nan 8.370 nan 0.000 0.428 179 N N -1.263 117.335 118.700 -0.170 0.000 2.878 179 N HA -0.187 4.554 4.740 0.002 0.000 0.247 179 N C -1.133 174.231 175.510 -0.244 0.000 1.021 179 N CA 1.053 53.976 53.050 -0.211 0.000 0.873 179 N CB -0.608 37.805 38.487 -0.122 0.000 1.128 179 N HN 0.409 nan 8.380 nan 0.000 0.571 180 N N -0.073 118.488 118.700 -0.232 0.000 2.372 180 N HA 0.266 5.007 4.740 0.002 0.000 0.285 180 N C -0.384 175.014 175.510 -0.188 0.000 1.008 180 N CA -0.278 52.681 53.050 -0.152 0.000 0.880 180 N CB 0.375 38.836 38.487 -0.044 0.000 1.239 180 N HN 0.143 nan 8.380 nan 0.000 0.484 181 W N 0.977 122.278 121.300 0.001 0.000 2.190 181 W HA 0.373 5.034 4.660 0.001 0.000 0.330 181 W C 1.425 177.966 176.519 0.036 0.000 1.299 181 W CA -0.264 57.086 57.345 0.009 0.000 1.215 181 W CB 0.675 30.126 29.460 -0.014 0.000 1.147 181 W HN 0.504 nan 8.180 nan 0.000 0.563 182 G N 1.667 110.679 108.800 0.354 0.000 2.630 182 G HA2 0.253 4.214 3.960 0.002 0.000 0.223 182 G HA3 0.253 4.214 3.960 0.002 0.000 0.223 182 G C -0.792 174.240 174.900 0.220 0.000 1.434 182 G CA -0.972 44.270 45.100 0.236 0.000 1.057 182 G HN 0.473 nan 8.290 nan 0.000 0.570 183 R N 0.745 121.351 120.500 0.176 0.000 2.347 183 R HA 0.159 4.500 4.340 0.002 0.000 0.304 183 R C -0.287 176.117 176.300 0.172 0.000 1.072 183 R CA 0.036 56.220 56.100 0.141 0.000 0.980 183 R CB 0.197 30.559 30.300 0.103 0.000 0.986 183 R HN 0.496 nan 8.270 nan 0.000 0.448 184 E N 3.120 123.399 120.200 0.132 0.000 2.360 184 E HA -0.001 4.350 4.350 0.002 0.000 0.269 184 E C -0.705 175.981 176.600 0.142 0.000 1.022 184 E CA 0.301 56.779 56.400 0.130 0.000 0.887 184 E CB 0.965 30.696 29.700 0.052 0.000 0.990 184 E HN 0.497 nan 8.360 nan 0.000 0.426 185 E N 3.018 123.340 120.200 0.203 0.000 2.129 185 E HA 0.277 4.628 4.350 0.002 0.000 0.268 185 E C -0.648 176.039 176.600 0.145 0.000 0.900 185 E CA -0.423 56.090 56.400 0.188 0.000 0.755 185 E CB 1.448 31.315 29.700 0.279 0.000 1.117 185 E HN 0.172 nan 8.360 nan 0.000 0.410 186 R N 2.152 122.705 120.500 0.089 0.000 2.460 186 R HA 0.290 4.631 4.340 0.002 0.000 0.303 186 R C -0.617 175.716 176.300 0.054 0.000 0.968 186 R CA -0.802 55.328 56.100 0.050 0.000 0.889 186 R CB 1.364 31.677 30.300 0.022 0.000 1.123 186 R HN 0.281 nan 8.270 nan 0.000 0.455 187 Q N 0.858 120.683 119.800 0.043 0.000 2.309 187 Q HA 0.272 4.613 4.340 0.002 0.000 0.270 187 Q C -0.600 175.430 176.000 0.051 0.000 1.023 187 Q CA -0.140 55.694 55.803 0.051 0.000 0.758 187 Q CB 2.017 30.794 28.738 0.065 0.000 1.247 187 Q HN 0.565 nan 8.270 nan 0.000 0.455 188 S N 1.978 117.705 115.700 0.045 0.000 2.496 188 S HA 0.091 4.562 4.470 0.002 0.000 0.224 188 S C 0.277 174.926 174.600 0.082 0.000 0.996 188 S CA 0.022 58.250 58.200 0.046 0.000 0.927 188 S CB 0.326 63.537 63.200 0.018 0.000 0.774 188 S HN 0.544 nan 8.310 nan 0.000 0.524 189 V N 2.723 122.679 119.914 0.071 0.000 2.529 189 V HA 0.117 4.238 4.120 0.002 0.000 0.292 189 V C -0.536 175.624 176.094 0.110 0.000 1.028 189 V CA 0.497 62.839 62.300 0.069 0.000 1.074 189 V CB -0.045 31.794 31.823 0.027 0.000 0.958 189 V HN 0.384 nan 8.190 nan 0.000 0.481 190 F N 8.520 128.434 119.950 -0.059 0.000 2.810 190 F HA 0.506 5.035 4.527 0.002 0.000 0.373 190 F C -1.543 174.205 175.800 -0.086 0.000 1.174 190 F CA -1.799 56.159 58.000 -0.069 0.000 1.141 190 F CB 2.015 40.956 39.000 -0.098 0.000 1.420 190 F HN 0.428 nan 8.300 nan 0.000 0.518 191 P HA 0.043 nan 4.420 nan 0.000 0.245 191 P C -0.154 176.880 177.300 -0.444 0.000 1.206 191 P CA 0.508 63.379 63.100 -0.382 0.000 0.781 191 P CB -0.018 31.387 31.700 -0.491 0.000 0.994 192 F N 1.133 120.859 119.950 -0.374 0.000 2.371 192 F HA 0.356 4.884 4.527 0.002 0.000 0.329 192 F C 1.043 176.978 175.800 0.226 0.000 1.107 192 F CA -0.233 57.676 58.000 -0.152 0.000 1.137 192 F CB 0.803 39.566 39.000 -0.396 0.000 1.214 192 F HN -0.231 nan 8.300 nan 0.000 0.536 193 E N 0.308 120.813 120.200 0.509 0.000 2.290 193 E HA 0.261 4.612 4.350 0.002 0.000 0.274 193 E C -1.195 175.633 176.600 0.380 0.000 0.889 193 E CA -0.887 55.788 56.400 0.459 0.000 0.760 193 E CB 1.972 31.831 29.700 0.264 0.000 1.206 193 E HN 0.418 nan 8.360 nan 0.000 0.419 194 S N 0.842 116.715 115.700 0.290 0.000 2.563 194 S HA 0.212 4.683 4.470 0.002 0.000 0.294 194 S C 1.261 175.909 174.600 0.079 0.000 1.279 194 S CA 1.288 59.521 58.200 0.056 0.000 1.069 194 S CB 0.437 63.617 63.200 -0.034 0.000 0.828 194 S HN 0.924 nan 8.310 nan 0.000 0.497 195 G N 2.884 111.715 108.800 0.052 0.000 2.205 195 G HA2 -0.244 3.717 3.960 0.002 0.000 0.261 195 G HA3 -0.244 3.717 3.960 0.002 0.000 0.261 195 G C -0.116 174.835 174.900 0.085 0.000 0.980 195 G CA 0.302 45.435 45.100 0.055 0.000 0.632 195 G HN 0.604 nan 8.290 nan 0.000 0.533 196 K N 1.354 121.840 120.400 0.143 0.000 2.203 196 K HA 0.551 4.872 4.320 0.002 0.000 0.251 196 K C -2.502 174.211 176.600 0.189 0.000 0.944 196 K CA -2.109 54.265 56.287 0.145 0.000 0.829 196 K CB 2.427 35.017 32.500 0.151 0.000 1.125 196 K HN 0.011 nan 8.250 nan 0.000 0.430 197 P HA 0.091 nan 4.420 nan 0.000 0.275 197 P C -1.115 176.255 177.300 0.116 0.000 1.228 197 P CA -0.108 63.005 63.100 0.021 0.000 0.786 197 P CB 0.278 31.953 31.700 -0.041 0.000 0.927 198 F N -0.662 119.336 119.950 0.079 0.000 2.629 198 F HA 0.775 5.303 4.527 0.001 0.000 0.316 198 F C -0.872 174.963 175.800 0.059 0.000 1.081 198 F CA -1.563 56.484 58.000 0.078 0.000 0.954 198 F CB 2.016 41.141 39.000 0.208 0.000 1.337 198 F HN 0.151 nan 8.300 nan 0.000 0.474 199 K N 2.760 123.324 120.400 0.273 0.000 2.463 199 K HA 0.667 4.988 4.320 0.002 0.000 0.255 199 K C -1.898 174.870 176.600 0.280 0.000 0.942 199 K CA -0.544 55.864 56.287 0.200 0.000 0.814 199 K CB 1.547 34.087 32.500 0.067 0.000 1.122 199 K HN 0.842 nan 8.250 nan 0.000 0.425 200 I N 3.944 124.709 120.570 0.325 0.000 2.354 200 I HA 0.233 4.404 4.170 0.002 0.000 0.292 200 I C -0.435 175.748 176.117 0.109 0.000 0.989 200 I CA -0.707 60.703 61.300 0.184 0.000 1.188 200 I CB 1.871 39.979 38.000 0.179 0.000 1.342 200 I HN 0.498 nan 8.210 nan 0.000 0.457 201 Q N 5.373 125.212 119.800 0.064 0.000 2.333 201 Q HA 0.544 4.885 4.340 0.002 0.000 0.268 201 Q C -1.248 174.800 176.000 0.081 0.000 1.007 201 Q CA -0.698 55.154 55.803 0.081 0.000 0.810 201 Q CB 3.079 31.862 28.738 0.074 0.000 1.264 201 Q HN 0.424 nan 8.270 nan 0.000 0.452 202 V N 3.907 123.905 119.914 0.141 0.000 2.334 202 V HA 0.303 4.424 4.120 0.002 0.000 0.281 202 V C -0.806 175.406 176.094 0.197 0.000 1.016 202 V CA -0.727 61.683 62.300 0.184 0.000 0.832 202 V CB 1.214 33.212 31.823 0.291 0.000 0.999 202 V HN 0.564 nan 8.190 nan 0.000 0.439 203 L N 6.971 128.289 121.223 0.159 0.000 2.272 203 L HA 0.584 4.925 4.340 0.002 0.000 0.289 203 L C -0.132 176.801 176.870 0.104 0.000 1.032 203 L CA 0.111 55.026 54.840 0.124 0.000 0.810 203 L CB 1.655 43.767 42.059 0.089 0.000 1.205 203 L HN 0.435 nan 8.230 nan 0.000 0.422 204 V N 5.593 125.550 119.914 0.073 0.000 2.455 204 V HA 0.325 4.446 4.120 0.002 0.000 0.273 204 V C 0.340 176.414 176.094 -0.033 0.000 1.045 204 V CA -0.391 61.886 62.300 -0.040 0.000 0.976 204 V CB 0.523 32.308 31.823 -0.064 0.000 0.993 204 V HN 0.796 nan 8.190 nan 0.000 0.475 205 E N 5.549 125.720 120.200 -0.048 0.000 2.299 205 E HA 0.352 4.703 4.350 0.002 0.000 0.260 205 E C -1.924 174.691 176.600 0.024 0.000 0.944 205 E CA -1.909 54.486 56.400 -0.008 0.000 0.815 205 E CB 1.705 31.409 29.700 0.006 0.000 1.252 205 E HN 0.282 nan 8.360 nan 0.000 0.418 206 P HA -0.162 nan 4.420 nan 0.000 0.216 206 P C 0.178 177.510 177.300 0.053 0.000 1.150 206 P CA 1.425 64.532 63.100 0.011 0.000 0.843 206 P CB 0.255 31.953 31.700 -0.004 0.000 0.787 207 D N -3.751 116.638 120.400 -0.017 0.000 2.441 207 D HA 0.104 4.745 4.640 0.002 0.000 0.210 207 D C 0.395 176.192 176.300 -0.839 0.000 1.102 207 D CA 0.400 54.257 54.000 -0.239 0.000 0.840 207 D CB 0.342 40.983 40.800 -0.265 0.000 0.990 207 D HN 0.297 nan 8.370 nan 0.000 0.505 208 H N -0.887 117.801 119.070 -0.636 0.000 3.037 208 H HA 0.215 4.772 4.556 0.001 0.000 0.355 208 H C -0.873 174.001 175.328 -0.758 0.000 1.263 208 H CA -0.651 54.941 56.048 -0.761 0.000 1.129 208 H CB 0.856 30.433 29.762 -0.308 0.000 1.861 208 H HN -0.215 nan 8.280 nan 0.000 0.546 209 F N 1.287 120.992 119.950 -0.408 0.000 2.396 209 F HA 0.257 4.785 4.527 0.001 0.000 0.343 209 F C 0.794 176.514 175.800 -0.133 0.000 1.104 209 F CA -0.135 57.707 58.000 -0.264 0.000 1.161 209 F CB 0.974 39.641 39.000 -0.556 0.000 1.146 209 F HN 0.139 nan 8.300 nan 0.000 0.522 210 K N 3.082 123.561 120.400 0.133 0.000 2.307 210 K HA 0.637 4.958 4.320 0.002 0.000 0.263 210 K C -1.680 175.004 176.600 0.140 0.000 0.973 210 K CA -0.534 55.838 56.287 0.141 0.000 0.846 210 K CB 1.325 33.895 32.500 0.117 0.000 1.100 210 K HN 0.490 nan 8.250 nan 0.000 0.438 211 V N 3.151 123.123 119.914 0.096 0.000 2.417 211 V HA 0.631 4.752 4.120 0.002 0.000 0.291 211 V C -0.383 175.680 176.094 -0.051 0.000 1.024 211 V CA -0.830 61.472 62.300 0.005 0.000 0.861 211 V CB 1.238 33.020 31.823 -0.068 0.000 0.985 211 V HN 0.907 nan 8.190 nan 0.000 0.436 212 A N 4.624 127.436 122.820 -0.014 0.000 2.355 212 A HA 0.899 5.220 4.320 0.002 0.000 0.317 212 A C -0.941 176.619 177.584 -0.041 0.000 1.094 212 A CA -0.580 51.444 52.037 -0.022 0.000 0.764 212 A CB 1.793 20.820 19.000 0.045 0.000 1.230 212 A HN 0.642 nan 8.150 nan 0.000 0.448 213 V N 2.849 122.711 119.914 -0.086 0.000 2.448 213 V HA 0.336 4.457 4.120 0.002 0.000 0.295 213 V C -0.229 175.806 176.094 -0.099 0.000 1.025 213 V CA -0.754 61.469 62.300 -0.128 0.000 0.859 213 V CB 1.281 32.887 31.823 -0.361 0.000 0.988 213 V HN 0.985 nan 8.190 nan 0.000 0.431 214 N N 3.867 122.544 118.700 -0.037 0.000 2.727 214 N HA -0.199 4.542 4.740 0.002 0.000 0.249 214 N C 0.317 175.819 175.510 -0.013 0.000 1.048 214 N CA 1.230 54.270 53.050 -0.018 0.000 0.714 214 N CB -0.945 37.519 38.487 -0.038 0.000 0.959 214 N HN 0.964 nan 8.380 nan 0.000 0.544 215 D N -4.049 116.352 120.400 0.000 0.000 3.028 215 D HA -0.202 4.439 4.640 0.002 0.000 0.207 215 D C 0.090 176.399 176.300 0.015 0.000 1.100 215 D CA 1.629 55.636 54.000 0.012 0.000 0.995 215 D CB -1.310 39.497 40.800 0.011 0.000 1.108 215 D HN 0.715 nan 8.370 nan 0.000 0.421 216 A N 0.398 123.218 122.820 0.000 0.000 2.303 216 A HA 0.495 4.815 4.320 0.002 0.000 0.320 216 A C -0.123 177.476 177.584 0.025 0.000 1.192 216 A CA -0.488 51.557 52.037 0.015 0.000 0.821 216 A CB 0.935 19.928 19.000 -0.011 0.000 1.188 216 A HN 0.230 nan 8.150 nan 0.000 0.492 217 H N 1.813 120.876 119.070 -0.011 0.000 3.094 217 H HA 0.164 4.721 4.556 0.002 0.000 0.320 217 H C 0.493 175.822 175.328 0.001 0.000 1.000 217 H CA 0.772 56.818 56.048 -0.004 0.000 1.413 217 H CB 0.576 30.334 29.762 -0.006 0.000 1.405 217 H HN 0.580 nan 8.280 nan 0.000 0.586 218 L N 4.899 125.728 121.223 -0.658 0.000 2.541 218 L HA 0.313 4.654 4.340 0.002 0.000 0.187 218 L C -0.871 175.723 176.870 -0.460 0.000 1.098 218 L CA 0.990 55.590 54.840 -0.400 0.000 0.846 218 L CB 0.140 42.109 42.059 -0.151 0.000 1.151 218 L HN 0.714 nan 8.230 nan 0.000 0.492 219 L N -1.913 119.009 121.223 -0.502 0.000 2.775 219 L HA 0.597 4.938 4.340 0.002 0.000 0.263 219 L C -1.420 175.478 176.870 0.047 0.000 1.017 219 L CA -0.684 54.089 54.840 -0.110 0.000 0.891 219 L CB 1.299 43.426 42.059 0.113 0.000 1.482 219 L HN 0.307 nan 8.230 nan 0.000 0.410 220 Q N 0.246 120.132 119.800 0.144 0.000 2.413 220 Q HA 0.681 5.022 4.340 0.002 0.000 0.276 220 Q C -1.866 174.244 176.000 0.182 0.000 1.099 220 Q CA -0.795 55.082 55.803 0.123 0.000 0.814 220 Q CB 2.742 31.450 28.738 -0.051 0.000 1.379 220 Q HN 0.726 nan 8.270 nan 0.000 0.436 221 Y N 1.797 122.083 120.300 -0.022 0.000 2.327 221 Y HA 0.367 4.918 4.550 0.001 0.000 0.325 221 Y C -1.235 174.608 175.900 -0.094 0.000 0.999 221 Y CA -0.942 57.111 58.100 -0.078 0.000 1.195 221 Y CB 1.480 39.676 38.460 -0.439 0.000 1.132 221 Y HN 0.751 nan 8.280 nan 0.000 0.455 222 N N 4.106 122.620 118.700 -0.310 0.000 2.458 222 N HA -0.003 4.738 4.740 0.002 0.000 0.258 222 N C -0.608 174.647 175.510 -0.425 0.000 1.219 222 N CA 0.262 53.011 53.050 -0.502 0.000 0.902 222 N CB 0.249 38.494 38.487 -0.403 0.000 1.076 222 N HN 0.581 nan 8.380 nan 0.000 0.455 223 H N 2.621 121.537 119.070 -0.257 0.000 3.138 223 H HA 0.042 4.599 4.556 0.001 0.000 0.275 223 H C 1.128 176.420 175.328 -0.060 0.000 0.997 223 H CA 0.494 56.482 56.048 -0.099 0.000 1.460 223 H CB 0.717 30.375 29.762 -0.172 0.000 1.524 223 H HN 0.449 nan 8.280 nan 0.000 0.532 224 R N 2.031 122.637 120.500 0.176 0.000 2.105 224 R HA 0.097 4.438 4.340 0.002 0.000 0.214 224 R C 0.340 176.720 176.300 0.133 0.000 1.091 224 R CA 0.238 56.412 56.100 0.123 0.000 1.007 224 R CB 0.506 30.902 30.300 0.160 0.000 0.912 224 R HN 0.168 nan 8.270 nan 0.000 0.450 225 V N 2.891 122.920 119.914 0.191 0.000 2.455 225 V HA 0.056 4.177 4.120 0.002 0.000 0.273 225 V C 0.804 176.936 176.094 0.063 0.000 1.045 225 V CA 0.419 62.798 62.300 0.131 0.000 0.976 225 V CB 1.346 33.273 31.823 0.174 0.000 0.993 225 V HN 0.254 nan 8.190 nan 0.000 0.475 226 K N 2.753 123.161 120.400 0.013 0.000 2.354 226 K HA 0.184 4.505 4.320 0.002 0.000 0.194 226 K C 0.455 177.010 176.600 -0.075 0.000 1.038 226 K CA 0.059 56.317 56.287 -0.047 0.000 1.052 226 K CB 0.372 32.855 32.500 -0.028 0.000 0.861 226 K HN 0.456 nan 8.250 nan 0.000 0.535 227 K N 2.187 122.564 120.400 -0.038 0.000 2.187 227 K HA 0.164 4.484 4.320 0.002 0.000 0.242 227 K C 0.753 177.325 176.600 -0.046 0.000 1.179 227 K CA -0.151 56.113 56.287 -0.038 0.000 1.097 227 K CB 0.177 32.670 32.500 -0.011 0.000 1.634 227 K HN 0.053 nan 8.250 nan 0.000 0.335 228 L N 1.196 122.355 121.223 -0.107 0.000 2.079 228 L HA -0.268 4.072 4.340 0.002 0.000 0.210 228 L C 1.853 178.693 176.870 -0.050 0.000 1.081 228 L CA 1.229 55.992 54.840 -0.129 0.000 0.752 228 L CB -0.526 41.388 42.059 -0.242 0.000 0.896 228 L HN 0.638 nan 8.230 nan 0.000 0.433 229 N N -0.159 118.514 118.700 -0.045 0.000 2.571 229 N HA -0.178 4.563 4.740 0.002 0.000 0.189 229 N C 1.047 176.557 175.510 -0.001 0.000 1.154 229 N CA 0.850 53.886 53.050 -0.023 0.000 0.907 229 N CB -0.277 38.194 38.487 -0.027 0.000 0.977 229 N HN 0.472 nan 8.380 nan 0.000 0.449 230 E N -0.241 119.965 120.200 0.010 0.000 2.498 230 E HA 0.234 4.585 4.350 0.002 0.000 0.203 230 E C -0.168 176.465 176.600 0.055 0.000 1.013 230 E CA -0.192 56.224 56.400 0.026 0.000 0.927 230 E CB 0.458 30.170 29.700 0.019 0.000 1.012 230 E HN 0.394 nan 8.360 nan 0.000 0.482 231 I N 1.821 122.441 120.570 0.082 0.000 2.243 231 I HA 0.036 4.207 4.170 0.002 0.000 0.297 231 I C 0.543 176.747 176.117 0.144 0.000 1.161 231 I CA 0.163 61.554 61.300 0.151 0.000 1.298 231 I CB 0.634 38.775 38.000 0.235 0.000 1.475 231 I HN -0.085 nan 8.210 nan 0.000 0.561 232 S N 4.375 120.137 115.700 0.102 0.000 2.578 232 S HA 0.269 4.739 4.470 0.002 0.000 0.231 232 S C 0.260 174.897 174.600 0.062 0.000 0.994 232 S CA -0.225 58.015 58.200 0.067 0.000 0.956 232 S CB 0.120 63.343 63.200 0.038 0.000 0.870 232 S HN 0.510 nan 8.310 nan 0.000 0.494 233 K N 1.080 121.527 120.400 0.078 0.000 2.523 233 K HA 0.495 4.816 4.320 0.002 0.000 0.257 233 K C -1.883 174.719 176.600 0.003 0.000 0.932 233 K CA -0.744 55.565 56.287 0.037 0.000 0.812 233 K CB 2.349 34.855 32.500 0.011 0.000 1.326 233 K HN -0.014 nan 8.250 nan 0.000 0.433 234 L N 1.094 122.275 121.223 -0.071 0.000 2.343 234 L HA 0.575 4.916 4.340 0.002 0.000 0.278 234 L C -0.506 176.270 176.870 -0.157 0.000 0.996 234 L CA 0.110 54.788 54.840 -0.270 0.000 0.831 234 L CB 1.614 43.413 42.059 -0.434 0.000 1.232 234 L HN 0.712 nan 8.230 nan 0.000 0.413 235 G N 5.820 114.529 108.800 -0.152 0.000 2.332 235 G HA2 0.606 4.567 3.960 0.002 0.000 0.310 235 G HA3 0.606 4.567 3.960 0.002 0.000 0.310 235 G C -0.835 174.025 174.900 -0.067 0.000 1.123 235 G CA -0.410 44.650 45.100 -0.066 0.000 0.873 235 G HN 0.607 nan 8.290 nan 0.000 0.460 236 I N 2.166 122.745 120.570 0.014 0.000 2.389 236 I HA 0.446 4.616 4.170 0.002 0.000 0.288 236 I C 0.207 176.352 176.117 0.046 0.000 0.999 236 I CA -0.383 60.931 61.300 0.023 0.000 1.129 236 I CB 2.024 40.065 38.000 0.069 0.000 1.288 236 I HN 0.598 nan 8.210 nan 0.000 0.444 237 S N 3.689 119.399 115.700 0.017 0.000 2.685 237 S HA 1.025 5.496 4.470 0.002 0.000 0.282 237 S C -0.223 174.377 174.600 0.000 0.000 1.159 237 S CA -0.274 57.939 58.200 0.021 0.000 0.833 237 S CB 2.117 65.332 63.200 0.024 0.000 1.151 237 S HN 1.317 nan 8.310 nan 0.000 0.485 238 G N 0.507 109.309 108.800 0.002 0.000 2.396 238 G HA2 0.048 4.009 3.960 0.002 0.000 0.254 238 G HA3 0.048 4.009 3.960 0.002 0.000 0.254 238 G C -1.775 173.117 174.900 -0.015 0.000 1.248 238 G CA -0.318 44.773 45.100 -0.015 0.000 1.033 238 G HN 0.782 nan 8.290 nan 0.000 0.502 239 D N 1.480 121.856 120.400 -0.042 0.000 2.741 239 D HA 0.418 5.059 4.640 0.002 0.000 0.233 239 D C 0.747 177.024 176.300 -0.038 0.000 1.160 239 D CA 0.622 54.585 54.000 -0.062 0.000 1.003 239 D CB -0.321 40.403 40.800 -0.128 0.000 1.064 239 D HN 0.752 nan 8.370 nan 0.000 0.503 240 I N -3.092 117.491 120.570 0.022 0.000 2.969 240 I HA 0.483 4.654 4.170 0.002 0.000 0.307 240 I C -0.950 175.200 176.117 0.055 0.000 1.149 240 I CA -1.074 60.282 61.300 0.093 0.000 1.008 240 I CB 2.790 40.924 38.000 0.222 0.000 1.232 240 I HN -0.368 nan 8.210 nan 0.000 0.435 241 D N 4.406 124.832 120.400 0.045 0.000 2.274 241 D HA 0.408 5.049 4.640 0.002 0.000 0.239 241 D C -0.808 175.474 176.300 -0.031 0.000 1.104 241 D CA -0.006 53.992 54.000 -0.003 0.000 0.840 241 D CB 2.330 43.118 40.800 -0.021 0.000 1.100 241 D HN 0.377 nan 8.370 nan 0.000 0.477 242 L N 2.432 123.627 121.223 -0.047 0.000 2.264 242 L HA 0.265 4.606 4.340 0.002 0.000 0.289 242 L C 1.008 177.790 176.870 -0.147 0.000 1.044 242 L CA 0.262 55.043 54.840 -0.097 0.000 0.807 242 L CB 1.394 43.391 42.059 -0.103 0.000 1.192 242 L HN 0.277 nan 8.230 nan 0.000 0.425 243 T N 1.320 115.767 114.554 -0.178 0.000 3.021 243 T HA 0.200 4.551 4.350 0.002 0.000 0.245 243 T C 0.150 174.747 174.700 -0.171 0.000 1.028 243 T CA 0.764 62.766 62.100 -0.163 0.000 1.139 243 T CB 0.048 68.814 68.868 -0.170 0.000 0.884 243 T HN 0.723 nan 8.240 nan 0.000 0.457 244 S N -0.177 115.410 115.700 -0.189 0.000 2.552 244 S HA 0.753 5.224 4.470 0.002 0.000 0.272 244 S C -1.796 172.698 174.600 -0.176 0.000 1.150 244 S CA -0.866 57.223 58.200 -0.184 0.000 0.849 244 S CB 1.925 65.049 63.200 -0.126 0.000 1.113 244 S HN 0.451 nan 8.310 nan 0.000 0.458 245 A N 1.365 124.076 122.820 -0.182 0.000 2.414 245 A HA 0.899 5.220 4.320 0.002 0.000 0.286 245 A C -0.243 177.314 177.584 -0.045 0.000 1.073 245 A CA -0.109 51.871 52.037 -0.096 0.000 0.727 245 A CB 0.889 19.809 19.000 -0.133 0.000 1.215 245 A HN 2.154 nan 8.150 nan 0.000 0.430 246 S N 0.933 116.621 115.700 -0.020 0.000 2.656 246 S HA 0.932 5.403 4.470 0.002 0.000 0.273 246 S C -0.936 173.663 174.600 -0.003 0.000 1.168 246 S CA -0.634 57.494 58.200 -0.120 0.000 0.817 246 S CB 1.222 64.335 63.200 -0.145 0.000 1.146 246 S HN 1.700 nan 8.310 nan 0.000 0.475 247 Y N -1.848 118.500 120.300 0.079 0.000 2.615 247 Y HA 0.918 5.469 4.550 0.001 0.000 0.341 247 Y C -0.272 175.670 175.900 0.070 0.000 1.089 247 Y CA -0.840 57.314 58.100 0.090 0.000 1.049 247 Y CB 1.365 39.894 38.460 0.115 0.000 1.296 247 Y HN 0.952 nan 8.280 nan 0.000 0.470 248 T N 1.849 116.584 114.554 0.303 0.000 2.802 248 T HA 0.562 4.913 4.350 0.002 0.000 0.311 248 T C -1.559 173.243 174.700 0.170 0.000 1.405 248 T CA -0.922 61.301 62.100 0.205 0.000 1.016 248 T CB 1.010 69.942 68.868 0.106 0.000 1.352 248 T HN 0.648 nan 8.240 nan 0.000 0.498 249 M N 3.625 123.299 119.600 0.124 0.000 2.209 249 M HA 0.498 4.979 4.480 0.002 0.000 0.355 249 M C 0.163 176.502 176.300 0.065 0.000 1.171 249 M CA -0.725 54.627 55.300 0.086 0.000 1.069 249 M CB 0.319 32.960 32.600 0.069 0.000 1.622 249 M HN 0.674 nan 8.290 nan 0.000 0.459 250 I N 0.000 120.604 120.570 0.056 0.000 2.984 250 I HA 0.000 4.171 4.170 0.002 0.000 0.288 250 I CA 0.000 61.326 61.300 0.043 0.000 1.566 250 I CB 0.000 38.026 38.000 0.044 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494