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 3lz8_1_A DATA FIRST_RESID 113 DATA SEQUENCE AARGHDLEIE VAVFLEETLA EQTRTISYNL PVYNVFGXIE SETPKTLNVK DATA SEQUENCE IPAGVVDGQR IRLKGQGTPX XXGGPNGDLW LVIHIAPHPL FDIVGHNLEI DATA SEQUENCE VLPLAPWEAA LGAKVTVPTL KESILLTVPP GSQAGQRLRI KGKGLVSKTH DATA SEQUENCE TGDLFAVIKI VMPTKPDEKA RELWQQLAAA EASFDPRKTW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 113 A C 0.000 177.580 177.584 -0.006 0.000 1.274 113 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 113 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 114 A N 0.260 123.078 122.820 -0.004 0.000 2.325 114 A HA 0.811 5.017 4.320 -0.190 0.000 0.260 114 A C 0.765 178.342 177.584 -0.010 0.000 1.133 114 A CA 0.146 52.176 52.037 -0.011 0.000 0.801 114 A CB 0.388 19.386 19.000 -0.003 0.000 1.092 114 A HN 1.113 nan 8.150 nan 0.000 0.504 115 R N -2.247 118.236 120.500 -0.029 0.000 2.846 115 R HA 0.670 4.896 4.340 -0.190 0.000 0.263 115 R C 0.428 176.703 176.300 -0.043 0.000 1.080 115 R CA -0.399 55.685 56.100 -0.027 0.000 0.961 115 R CB 0.923 31.200 30.300 -0.037 0.000 1.231 115 R HN 1.560 nan 8.270 nan 0.000 0.465 116 G N -0.540 108.252 108.800 -0.014 0.000 2.580 116 G HA2 0.474 4.320 3.960 -0.190 0.000 0.278 116 G HA3 0.474 4.320 3.960 -0.190 0.000 0.278 116 G C -0.827 174.041 174.900 -0.054 0.000 1.212 116 G CA -0.206 44.917 45.100 0.039 0.000 0.939 116 G HN 0.589 nan 8.290 nan 0.000 0.513 117 H N -1.134 117.976 119.070 0.067 0.000 2.616 117 H HA 0.506 4.948 4.556 -0.190 0.000 0.353 117 H C -0.673 174.717 175.328 0.104 0.000 1.170 117 H CA -0.532 55.569 56.048 0.088 0.000 1.212 117 H CB 1.682 31.539 29.762 0.157 0.000 1.653 117 H HN 0.327 nan 8.280 nan 0.000 0.537 118 D N 0.313 120.855 120.400 0.236 0.000 2.442 118 D HA 0.503 5.029 4.640 -0.190 0.000 0.254 118 D C -0.563 175.851 176.300 0.190 0.000 1.069 118 D CA -0.482 53.635 54.000 0.195 0.000 1.017 118 D CB 1.322 42.272 40.800 0.249 0.000 1.172 118 D HN 0.235 nan 8.370 nan 0.000 0.561 119 L N 0.494 121.813 121.223 0.160 0.000 2.455 119 L HA 0.380 4.606 4.340 -0.190 0.000 0.264 119 L C -0.495 176.461 176.870 0.143 0.000 0.968 119 L CA -0.771 54.137 54.840 0.114 0.000 0.827 119 L CB 2.381 44.455 42.059 0.025 0.000 1.317 119 L HN 0.302 nan 8.230 nan 0.000 0.407 120 E N 3.596 123.866 120.200 0.116 0.000 2.166 120 E HA 0.527 4.763 4.350 -0.190 0.000 0.275 120 E C -1.403 175.219 176.600 0.037 0.000 0.941 120 E CA -0.667 55.802 56.400 0.116 0.000 0.784 120 E CB 1.508 31.252 29.700 0.073 0.000 1.115 120 E HN 0.327 nan 8.360 nan 0.000 0.399 121 I N 4.095 124.677 120.570 0.020 0.000 2.439 121 I HA 0.169 4.225 4.170 -0.190 0.000 0.285 121 I C -0.027 176.091 176.117 0.002 0.000 1.021 121 I CA -0.604 60.683 61.300 -0.021 0.000 1.091 121 I CB 1.400 39.337 38.000 -0.105 0.000 1.242 121 I HN 0.732 nan 8.210 nan 0.000 0.439 122 E N 5.534 125.731 120.200 -0.005 0.000 2.360 122 E HA 0.308 4.544 4.350 -0.190 0.000 0.269 122 E C -1.206 175.398 176.600 0.006 0.000 1.022 122 E CA -0.105 56.290 56.400 -0.009 0.000 0.887 122 E CB 1.130 30.792 29.700 -0.063 0.000 0.990 122 E HN 0.369 nan 8.360 nan 0.000 0.426 123 V N 4.429 124.360 119.914 0.029 0.000 2.327 123 V HA 0.312 4.318 4.120 -0.190 0.000 0.272 123 V C -0.081 176.029 176.094 0.027 0.000 1.019 123 V CA -0.679 61.637 62.300 0.026 0.000 0.814 123 V CB 0.912 32.751 31.823 0.027 0.000 1.040 123 V HN 0.796 nan 8.190 nan 0.000 0.440 124 A N 4.889 127.715 122.820 0.010 0.000 2.491 124 A HA 0.607 4.813 4.320 -0.190 0.000 0.261 124 A C -0.078 177.401 177.584 -0.174 0.000 1.101 124 A CA 0.211 52.225 52.037 -0.038 0.000 0.772 124 A CB 0.343 19.306 19.000 -0.060 0.000 1.043 124 A HN 0.606 nan 8.150 nan 0.000 0.501 125 V N 2.263 122.044 119.914 -0.222 0.000 3.103 125 V HA 0.626 4.632 4.120 -0.190 0.000 0.318 125 V C -0.654 175.227 176.094 -0.356 0.000 1.114 125 V CA -0.459 61.719 62.300 -0.204 0.000 1.020 125 V CB 1.908 33.695 31.823 -0.060 0.000 1.085 125 V HN 0.749 nan 8.190 nan 0.000 0.446 126 F N 0.893 120.860 119.950 0.028 0.000 2.492 126 F HA 0.462 4.875 4.527 -0.190 0.000 0.327 126 F C 0.703 176.529 175.800 0.044 0.000 1.079 126 F CA -0.491 57.532 58.000 0.039 0.000 0.967 126 F CB 1.494 40.522 39.000 0.047 0.000 1.169 126 F HN 0.290 nan 8.300 nan 0.000 0.472 127 L N 1.829 123.218 121.223 0.277 0.000 2.081 127 L HA -0.226 4.000 4.340 -0.190 0.000 0.212 127 L C 1.847 178.783 176.870 0.110 0.000 1.080 127 L CA 2.093 57.030 54.840 0.162 0.000 0.754 127 L CB -0.557 41.616 42.059 0.190 0.000 0.893 127 L HN 0.659 nan 8.230 nan 0.000 0.433 128 E N -0.611 119.680 120.200 0.150 0.000 2.150 128 E HA -0.176 4.060 4.350 -0.190 0.000 0.193 128 E C 2.028 178.669 176.600 0.068 0.000 0.985 128 E CA 1.251 57.692 56.400 0.068 0.000 0.814 128 E CB -0.281 29.457 29.700 0.062 0.000 0.752 128 E HN 0.579 nan 8.360 nan 0.000 0.466 129 E N 0.289 120.566 120.200 0.128 0.000 2.110 129 E HA -0.137 4.099 4.350 -0.190 0.000 0.193 129 E C 1.745 178.385 176.600 0.066 0.000 0.988 129 E CA 1.412 57.878 56.400 0.110 0.000 0.804 129 E CB -0.198 29.606 29.700 0.173 0.000 0.745 129 E HN 0.185 nan 8.360 nan 0.000 0.458 130 T N 1.658 116.248 114.554 0.059 0.000 2.869 130 T HA -0.129 4.107 4.350 -0.190 0.000 0.270 130 T C 1.698 176.409 174.700 0.018 0.000 1.082 130 T CA 0.673 62.793 62.100 0.034 0.000 1.123 130 T CB -0.133 68.751 68.868 0.026 0.000 0.856 130 T HN 0.143 nan 8.240 nan 0.000 0.499 131 L N -0.047 121.181 121.223 0.007 0.000 2.456 131 L HA 0.138 4.364 4.340 -0.190 0.000 0.224 131 L C 1.105 177.973 176.870 -0.004 0.000 1.148 131 L CA 0.147 54.981 54.840 -0.010 0.000 0.825 131 L CB -0.434 41.609 42.059 -0.028 0.000 0.937 131 L HN 0.231 nan 8.230 nan 0.000 0.450 132 A N -0.813 122.012 122.820 0.008 0.000 2.602 132 A HA 0.395 4.601 4.320 -0.190 0.000 0.290 132 A C -0.820 176.775 177.584 0.017 0.000 1.114 132 A CA -0.619 51.423 52.037 0.009 0.000 0.683 132 A CB 1.004 20.007 19.000 0.006 0.000 1.281 132 A HN 0.047 nan 8.150 nan 0.000 0.416 133 E N 0.422 120.631 120.200 0.015 0.000 2.384 133 E HA 0.303 4.539 4.350 -0.190 0.000 0.266 133 E C -0.252 176.361 176.600 0.023 0.000 1.012 133 E CA 0.054 56.465 56.400 0.019 0.000 0.901 133 E CB 0.379 30.089 29.700 0.016 0.000 0.967 133 E HN 0.569 nan 8.360 nan 0.000 0.435 134 Q N 2.752 122.569 119.800 0.027 0.000 2.305 134 Q HA 0.305 4.531 4.340 -0.190 0.000 0.271 134 Q C -1.315 174.703 176.000 0.031 0.000 1.046 134 Q CA -0.880 54.942 55.803 0.032 0.000 0.798 134 Q CB 1.750 30.514 28.738 0.042 0.000 1.286 134 Q HN 0.340 nan 8.270 nan 0.000 0.435 135 T N 2.947 117.518 114.554 0.029 0.000 2.851 135 T HA 0.424 4.660 4.350 -0.190 0.000 0.298 135 T C -0.515 174.206 174.700 0.034 0.000 0.977 135 T CA -0.143 61.974 62.100 0.028 0.000 1.126 135 T CB 0.575 69.457 68.868 0.024 0.000 0.916 135 T HN 0.479 nan 8.240 nan 0.000 0.529 136 R N 1.316 121.837 120.500 0.035 0.000 2.725 136 R HA 0.554 4.780 4.340 -0.190 0.000 0.277 136 R C -1.074 175.251 176.300 0.043 0.000 0.987 136 R CA -0.534 55.591 56.100 0.041 0.000 0.901 136 R CB 1.647 31.972 30.300 0.042 0.000 1.207 136 R HN 0.557 nan 8.270 nan 0.000 0.463 137 T N 4.321 118.903 114.554 0.047 0.000 2.977 137 T HA 0.443 4.679 4.350 -0.190 0.000 0.346 137 T C -0.530 174.208 174.700 0.063 0.000 1.140 137 T CA -0.396 61.734 62.100 0.050 0.000 1.040 137 T CB 0.021 68.912 68.868 0.038 0.000 1.046 137 T HN 0.272 nan 8.240 nan 0.000 0.494 138 I N 2.672 123.294 120.570 0.087 0.000 2.342 138 I HA 0.290 4.347 4.170 -0.190 0.000 0.291 138 I C 0.644 176.860 176.117 0.164 0.000 1.010 138 I CA 0.157 61.529 61.300 0.120 0.000 1.308 138 I CB 1.282 39.363 38.000 0.135 0.000 1.400 138 I HN 0.413 nan 8.210 nan 0.000 0.488 139 S N 6.205 121.982 115.700 0.128 0.000 2.462 139 S HA 0.704 5.061 4.470 -0.190 0.000 0.294 139 S C -0.738 173.963 174.600 0.168 0.000 1.144 139 S CA -0.512 57.736 58.200 0.079 0.000 1.088 139 S CB 0.766 63.981 63.200 0.025 0.000 1.009 139 S HN 0.525 nan 8.310 nan 0.000 0.484 140 Y N 0.603 120.902 120.300 -0.002 0.000 2.889 140 Y HA 0.680 5.117 4.550 -0.190 0.000 0.317 140 Y C -1.049 174.845 175.900 -0.010 0.000 1.414 140 Y CA -1.416 56.682 58.100 -0.003 0.000 1.091 140 Y CB 0.977 39.438 38.460 0.002 0.000 1.358 140 Y HN 0.363 nan 8.280 nan 0.000 0.487 141 N N 1.001 119.802 118.700 0.168 0.000 2.296 141 N HA 0.387 5.013 4.740 -0.190 0.000 0.294 141 N C -2.160 173.427 175.510 0.128 0.000 1.033 141 N CA -0.493 52.580 53.050 0.038 0.000 0.839 141 N CB 2.680 41.183 38.487 0.027 0.000 1.395 141 N HN 0.680 nan 8.380 nan 0.000 0.479 142 L N 4.099 125.339 121.223 0.030 0.000 2.265 142 L HA 0.545 4.771 4.340 -0.190 0.000 0.289 142 L C -2.391 174.466 176.870 -0.021 0.000 1.033 142 L CA -1.728 53.152 54.840 0.066 0.000 0.814 142 L CB 1.104 43.201 42.059 0.063 0.000 1.203 142 L HN 0.348 nan 8.230 nan 0.000 0.423 143 P HA 0.153 nan 4.420 nan 0.000 0.270 143 P C -1.280 175.881 177.300 -0.231 0.000 1.223 143 P CA -0.128 62.845 63.100 -0.211 0.000 0.785 143 P CB 0.758 32.250 31.700 -0.346 0.000 0.923 144 V N 2.997 122.721 119.914 -0.316 0.000 2.462 144 V HA 0.253 4.259 4.120 -0.190 0.000 0.288 144 V C -0.999 174.940 176.094 -0.258 0.000 1.020 144 V CA -0.442 61.735 62.300 -0.205 0.000 0.857 144 V CB 0.484 32.247 31.823 -0.101 0.000 1.013 144 V HN 0.381 nan 8.190 nan 0.000 0.431 145 Y N 3.829 124.083 120.300 -0.078 0.000 2.308 145 Y HA 0.425 4.861 4.550 -0.190 0.000 0.329 145 Y C 1.035 176.929 175.900 -0.010 0.000 1.111 145 Y CA -0.976 57.088 58.100 -0.059 0.000 1.179 145 Y CB 0.941 39.351 38.460 -0.083 0.000 1.201 145 Y HN 0.776 nan 8.280 nan 0.000 0.483 146 N N 0.122 118.905 118.700 0.139 0.000 2.381 146 N HA -0.028 4.598 4.740 -0.190 0.000 0.241 146 N C -0.141 175.519 175.510 0.249 0.000 1.279 146 N CA -0.351 52.762 53.050 0.106 0.000 0.896 146 N CB 0.399 38.826 38.487 -0.099 0.000 1.118 146 N HN 0.394 nan 8.380 nan 0.000 0.438 147 V N 1.377 121.453 119.914 0.270 0.000 2.588 147 V HA 0.030 4.036 4.120 -0.190 0.000 0.329 147 V C 0.190 176.498 176.094 0.357 0.000 1.688 147 V CA 0.645 63.091 62.300 0.244 0.000 1.686 147 V CB -2.246 29.676 31.823 0.166 0.000 1.383 147 V HN 0.590 nan 8.190 nan 0.000 0.492 148 F N 0.292 120.273 119.950 0.053 0.000 2.294 148 F HA 0.684 5.097 4.527 -0.190 0.000 0.241 148 F C 1.448 177.269 175.800 0.035 0.000 1.009 148 F CA 0.571 58.596 58.000 0.042 0.000 1.165 148 F CB 0.387 39.416 39.000 0.048 0.000 1.445 148 F HN 0.364 nan 8.300 nan 0.000 0.632 152 E N 2.596 122.718 120.200 -0.130 0.000 2.703 152 E HA 0.334 4.570 4.350 -0.190 0.000 0.214 152 E C -0.173 176.371 176.600 -0.093 0.000 0.944 152 E CA -0.236 56.103 56.400 -0.101 0.000 1.299 152 E CB 0.984 30.626 29.700 -0.096 0.000 1.189 152 E HN 0.381 nan 8.360 nan 0.000 0.597 153 S N -0.138 115.494 115.700 -0.112 0.000 2.776 153 S HA 0.645 5.001 4.470 -0.190 0.000 0.292 153 S C -1.462 173.073 174.600 -0.108 0.000 1.187 153 S CA -0.584 57.559 58.200 -0.093 0.000 0.834 153 S CB 1.220 64.372 63.200 -0.079 0.000 1.199 153 S HN 0.101 nan 8.310 nan 0.000 0.514 154 E N 1.577 121.726 120.200 -0.085 0.000 2.956 154 E HA 0.113 4.349 4.350 -0.190 0.000 0.353 154 E C -1.298 175.261 176.600 -0.067 0.000 1.131 154 E CA -0.157 56.195 56.400 -0.080 0.000 0.851 154 E CB 0.944 30.604 29.700 -0.068 0.000 1.500 154 E HN 0.743 nan 8.360 nan 0.000 0.384 155 T N 0.084 114.599 114.554 -0.065 0.000 2.736 155 T HA 0.158 4.394 4.350 -0.190 0.000 0.275 155 T C -2.213 172.430 174.700 -0.096 0.000 0.962 155 T CA -1.072 60.988 62.100 -0.067 0.000 1.214 155 T CB -0.106 68.730 68.868 -0.053 0.000 0.904 155 T HN -0.044 nan 8.240 nan 0.000 0.529 156 P HA 0.481 nan 4.420 nan 0.000 0.276 156 P C -0.155 176.976 177.300 -0.282 0.000 1.252 156 P CA -0.707 62.280 63.100 -0.188 0.000 0.802 156 P CB 0.822 32.440 31.700 -0.137 0.000 1.035 157 K N -0.599 119.487 120.400 -0.523 0.000 2.430 157 K HA 0.736 4.943 4.320 -0.190 0.000 0.268 157 K C -1.066 175.202 176.600 -0.553 0.000 1.043 157 K CA -0.713 55.226 56.287 -0.580 0.000 0.899 157 K CB 2.072 34.108 32.500 -0.772 0.000 1.472 157 K HN 0.501 nan 8.250 nan 0.000 0.451 158 T N -0.585 113.784 114.554 -0.307 0.000 3.105 158 T HA 0.535 4.771 4.350 -0.190 0.000 0.321 158 T C -0.825 173.887 174.700 0.020 0.000 1.135 158 T CA -1.020 61.020 62.100 -0.099 0.000 1.053 158 T CB 0.634 69.466 68.868 -0.059 0.000 1.133 158 T HN 0.583 nan 8.240 nan 0.000 0.463 159 L N 0.318 121.617 121.223 0.127 0.000 2.354 159 L HA 0.866 5.092 4.340 -0.190 0.000 0.264 159 L C -0.843 176.073 176.870 0.076 0.000 1.008 159 L CA -1.070 53.836 54.840 0.111 0.000 0.819 159 L CB 2.125 44.273 42.059 0.150 0.000 1.339 159 L HN 0.699 nan 8.230 nan 0.000 0.420 160 N N 1.810 120.541 118.700 0.050 0.000 2.476 160 N HA 0.619 5.245 4.740 -0.190 0.000 0.257 160 N C -1.234 174.296 175.510 0.032 0.000 0.970 160 N CA -0.600 52.473 53.050 0.038 0.000 0.938 160 N CB 1.575 40.078 38.487 0.027 0.000 1.144 160 N HN 0.679 nan 8.380 nan 0.000 0.500 161 V N 0.662 120.596 119.914 0.032 0.000 2.735 161 V HA 0.547 4.553 4.120 -0.190 0.000 0.310 161 V C -0.316 175.793 176.094 0.024 0.000 1.061 161 V CA -1.082 61.233 62.300 0.025 0.000 0.913 161 V CB 1.840 33.677 31.823 0.022 0.000 1.005 161 V HN 0.444 nan 8.190 nan 0.000 0.428 162 K N 3.997 124.409 120.400 0.020 0.000 2.263 162 K HA 0.546 4.752 4.320 -0.190 0.000 0.282 162 K C -0.699 175.914 176.600 0.022 0.000 1.089 162 K CA -0.287 56.013 56.287 0.021 0.000 0.907 162 K CB 1.278 33.789 32.500 0.017 0.000 1.148 162 K HN 0.640 nan 8.250 nan 0.000 0.470 163 I N 5.819 126.405 120.570 0.025 0.000 2.496 163 I HA 0.095 4.152 4.170 -0.190 0.000 0.285 163 I C -1.928 174.205 176.117 0.026 0.000 1.080 163 I CA -2.014 59.302 61.300 0.027 0.000 1.404 163 I CB 0.710 38.728 38.000 0.029 0.000 1.403 163 I HN 0.293 nan 8.210 nan 0.000 0.539 164 P HA 0.202 nan 4.420 nan 0.000 0.279 164 P C -0.933 176.383 177.300 0.027 0.000 1.252 164 P CA -0.634 62.482 63.100 0.026 0.000 0.811 164 P CB 0.754 32.471 31.700 0.027 0.000 1.035 165 A N 1.318 124.153 122.820 0.025 0.000 2.484 165 A HA 0.470 4.676 4.320 -0.190 0.000 0.268 165 A C 1.266 178.869 177.584 0.032 0.000 1.114 165 A CA 0.743 52.794 52.037 0.024 0.000 0.780 165 A CB -1.674 17.336 19.000 0.017 0.000 1.061 165 A HN 0.864 nan 8.150 nan 0.000 0.505 166 G N 1.375 110.196 108.800 0.034 0.000 2.175 166 G HA2 -0.004 3.842 3.960 -0.190 0.000 0.182 166 G HA3 -0.004 3.842 3.960 -0.190 0.000 0.182 166 G C 0.406 175.330 174.900 0.040 0.000 1.003 166 G CA 0.231 45.359 45.100 0.046 0.000 0.666 166 G HN 2.157 nan 8.290 nan 0.000 0.506 167 V N -1.491 118.442 119.914 0.031 0.000 3.625 167 V HA 0.701 4.707 4.120 -0.190 0.000 0.302 167 V C 0.742 176.845 176.094 0.015 0.000 1.112 167 V CA -0.048 62.268 62.300 0.026 0.000 1.173 167 V CB 1.500 33.338 31.823 0.025 0.000 1.096 167 V HN 0.812 nan 8.190 nan 0.000 0.486 168 V N 1.069 120.988 119.914 0.008 0.000 2.888 168 V HA 0.355 4.361 4.120 -0.190 0.000 0.309 168 V C -0.236 175.852 176.094 -0.010 0.000 1.114 168 V CA -0.566 61.731 62.300 -0.005 0.000 0.940 168 V CB 1.639 33.457 31.823 -0.009 0.000 1.021 168 V HN 1.181 nan 8.190 nan 0.000 0.426 169 D N 2.144 122.528 120.400 -0.025 0.000 2.548 169 D HA 0.149 4.676 4.640 -0.190 0.000 0.231 169 D C 1.282 177.580 176.300 -0.003 0.000 1.142 169 D CA 2.091 56.071 54.000 -0.032 0.000 0.866 169 D CB 1.277 42.042 40.800 -0.059 0.000 1.190 169 D HN 1.113 nan 8.370 nan 0.000 0.469 170 G N 2.951 111.764 108.800 0.021 0.000 2.304 170 G HA2 -0.354 3.493 3.960 -0.190 0.000 0.252 170 G HA3 -0.354 3.493 3.960 -0.190 0.000 0.252 170 G C 0.535 175.445 174.900 0.015 0.000 1.014 170 G CA 0.703 45.817 45.100 0.022 0.000 0.619 170 G HN 0.753 nan 8.290 nan 0.000 0.525 171 Q N 0.852 120.663 119.800 0.019 0.000 2.326 171 Q HA 0.336 4.563 4.340 -0.190 0.000 0.314 171 Q C 0.359 176.392 176.000 0.056 0.000 1.091 171 Q CA 0.474 56.296 55.803 0.031 0.000 0.974 171 Q CB 0.229 28.986 28.738 0.032 0.000 1.220 171 Q HN 0.574 nan 8.270 nan 0.000 0.398 172 R N 3.355 123.903 120.500 0.080 0.000 2.562 172 R HA 0.514 4.740 4.340 -0.190 0.000 0.298 172 R C -1.218 175.228 176.300 0.244 0.000 0.961 172 R CA -0.798 55.403 56.100 0.168 0.000 0.881 172 R CB 1.177 31.548 30.300 0.118 0.000 1.159 172 R HN 0.498 nan 8.270 nan 0.000 0.450 173 I N 1.940 122.659 120.570 0.249 0.000 2.436 173 I HA 0.385 4.441 4.170 -0.190 0.000 0.289 173 I C -0.043 176.113 176.117 0.065 0.000 1.010 173 I CA -0.594 60.796 61.300 0.151 0.000 1.098 173 I CB 1.716 39.752 38.000 0.061 0.000 1.266 173 I HN 0.390 nan 8.210 nan 0.000 0.434 174 R N 6.366 126.775 120.500 -0.153 0.000 2.428 174 R HA 0.764 4.990 4.340 -0.190 0.000 0.294 174 R C -1.568 174.476 176.300 -0.426 0.000 1.000 174 R CA -0.504 55.168 56.100 -0.713 0.000 0.960 174 R CB 0.937 30.609 30.300 -1.046 0.000 1.076 174 R HN 0.685 nan 8.270 nan 0.000 0.475 175 L N 4.073 125.018 121.223 -0.464 0.000 2.356 175 L HA 0.431 4.657 4.340 -0.190 0.000 0.277 175 L C -0.270 176.434 176.870 -0.276 0.000 0.996 175 L CA -0.881 53.797 54.840 -0.270 0.000 0.822 175 L CB 1.935 43.882 42.059 -0.187 0.000 1.256 175 L HN 0.631 nan 8.230 nan 0.000 0.413 176 K N 1.403 121.691 120.400 -0.186 0.000 2.249 176 K HA 0.405 4.611 4.320 -0.190 0.000 0.280 176 K C 1.081 177.626 176.600 -0.091 0.000 1.033 176 K CA 0.906 57.107 56.287 -0.143 0.000 0.946 176 K CB 1.013 33.454 32.500 -0.098 0.000 1.005 176 K HN 0.778 nan 8.250 nan 0.000 0.469 177 G N 2.507 111.263 108.800 -0.073 0.000 2.328 177 G HA2 -0.282 3.564 3.960 -0.190 0.000 0.256 177 G HA3 -0.282 3.564 3.960 -0.190 0.000 0.256 177 G C 0.444 175.333 174.900 -0.019 0.000 1.014 177 G CA 0.047 45.128 45.100 -0.032 0.000 0.620 177 G HN 0.630 nan 8.290 nan 0.000 0.530 178 Q N 1.896 121.670 119.800 -0.043 0.000 2.336 178 Q HA 0.353 4.579 4.340 -0.190 0.000 0.231 178 Q C 1.164 177.166 176.000 0.004 0.000 0.900 178 Q CA 0.929 56.727 55.803 -0.010 0.000 0.966 178 Q CB -0.263 28.464 28.738 -0.019 0.000 1.219 178 Q HN 0.742 nan 8.270 nan 0.000 0.412 179 G N -0.894 107.921 108.800 0.026 0.000 3.211 179 G HA2 0.325 4.172 3.960 -0.190 0.000 0.167 179 G HA3 0.325 4.172 3.960 -0.190 0.000 0.167 179 G C -0.272 174.695 174.900 0.112 0.000 1.212 179 G CA -0.319 44.824 45.100 0.071 0.000 0.928 179 G HN 0.134 nan 8.290 nan 0.000 0.607 180 T N 2.368 117.023 114.554 0.168 0.000 2.802 180 T HA 0.404 4.641 4.350 -0.190 0.000 0.305 180 T C -2.011 172.777 174.700 0.147 0.000 1.053 180 T CA -0.211 62.003 62.100 0.189 0.000 1.058 180 T CB 1.353 70.414 68.868 0.321 0.000 0.988 180 T HN 0.162 nan 8.240 nan 0.000 0.539 186 G N 0.056 108.866 108.800 0.017 0.000 3.137 186 G HA2 0.737 4.583 3.960 -0.190 0.000 0.196 186 G HA3 0.737 4.583 3.960 -0.190 0.000 0.196 186 G C -2.643 172.266 174.900 0.015 0.000 1.135 186 G CA -0.499 44.608 45.100 0.011 0.000 0.803 186 G HN 0.143 nan 8.290 nan 0.000 0.619 187 P HA 0.214 nan 4.420 nan 0.000 0.269 187 P C -0.807 176.504 177.300 0.018 0.000 1.209 187 P CA -0.138 62.968 63.100 0.010 0.000 0.776 187 P CB 0.665 32.367 31.700 0.004 0.000 0.876 188 N N -0.180 118.533 118.700 0.022 0.000 2.445 188 N HA 0.424 5.050 4.740 -0.190 0.000 0.264 188 N C 0.898 176.426 175.510 0.031 0.000 1.227 188 N CA -0.312 52.760 53.050 0.037 0.000 0.963 188 N CB 0.067 38.575 38.487 0.035 0.000 1.188 188 N HN 0.519 nan 8.380 nan 0.000 0.491 189 G N -0.717 108.118 108.800 0.057 0.000 2.653 189 G HA2 0.196 4.043 3.960 -0.190 0.000 0.265 189 G HA3 0.196 4.043 3.960 -0.190 0.000 0.265 189 G C -0.666 174.238 174.900 0.006 0.000 1.237 189 G CA -0.233 44.900 45.100 0.053 0.000 0.946 189 G HN 0.454 nan 8.290 nan 0.000 0.522 190 D N -1.184 119.203 120.400 -0.021 0.000 2.269 190 D HA 0.451 4.977 4.640 -0.190 0.000 0.244 190 D C -0.628 175.533 176.300 -0.231 0.000 0.992 190 D CA -0.356 53.544 54.000 -0.165 0.000 0.894 190 D CB 2.287 42.929 40.800 -0.264 0.000 1.248 190 D HN 0.168 nan 8.370 nan 0.000 0.468 191 L N 1.863 122.867 121.223 -0.364 0.000 2.282 191 L HA 0.479 4.705 4.340 -0.190 0.000 0.288 191 L C -1.537 175.033 176.870 -0.501 0.000 1.033 191 L CA -0.474 54.168 54.840 -0.329 0.000 0.807 191 L CB 0.790 42.684 42.059 -0.274 0.000 1.209 191 L HN 0.322 nan 8.230 nan 0.000 0.423 192 W N 6.572 127.824 121.300 -0.080 0.000 2.361 192 W HA 0.526 5.073 4.660 -0.189 0.000 0.314 192 W C -0.817 175.655 176.519 -0.079 0.000 1.041 192 W CA -0.520 56.788 57.345 -0.062 0.000 1.241 192 W CB 1.248 30.686 29.460 -0.038 0.000 1.279 192 W HN 0.258 nan 8.180 nan 0.000 0.436 193 L N 5.832 127.160 121.223 0.174 0.000 2.259 193 L HA 0.346 4.572 4.340 -0.190 0.000 0.288 193 L C 0.237 177.187 176.870 0.134 0.000 1.051 193 L CA -1.026 53.868 54.840 0.091 0.000 0.824 193 L CB 0.202 42.281 42.059 0.034 0.000 1.206 193 L HN 0.197 nan 8.230 nan 0.000 0.429 194 V N 2.143 122.116 119.914 0.098 0.000 2.333 194 V HA 0.396 4.402 4.120 -0.190 0.000 0.274 194 V C 0.260 176.396 176.094 0.069 0.000 1.028 194 V CA -0.744 61.603 62.300 0.079 0.000 0.851 194 V CB 1.102 32.953 31.823 0.046 0.000 1.000 194 V HN 0.401 nan 8.190 nan 0.000 0.456 195 I N 5.127 125.737 120.570 0.066 0.000 2.892 195 I HA 0.260 4.316 4.170 -0.190 0.000 0.287 195 I C 0.701 176.878 176.117 0.099 0.000 1.205 195 I CA 0.597 61.933 61.300 0.059 0.000 1.409 195 I CB 0.008 38.028 38.000 0.034 0.000 1.367 195 I HN 0.899 nan 8.210 nan 0.000 0.597 196 H N 6.744 125.792 119.070 -0.036 0.000 2.596 196 H HA 0.305 4.748 4.556 -0.190 0.000 0.240 196 H C -0.969 174.319 175.328 -0.068 0.000 1.406 196 H CA -0.431 55.590 56.048 -0.045 0.000 1.504 196 H CB 0.311 30.044 29.762 -0.048 0.000 1.688 196 H HN 0.461 nan 8.280 nan 0.000 0.546 197 I N 3.500 123.873 120.570 -0.329 0.000 2.352 197 I HA 0.102 4.158 4.170 -0.190 0.000 0.303 197 I C 1.081 176.949 176.117 -0.414 0.000 1.194 197 I CA -0.083 61.037 61.300 -0.300 0.000 1.518 197 I CB -0.078 37.848 38.000 -0.123 0.000 1.489 197 I HN 0.451 nan 8.210 nan 0.000 0.702 198 A N 7.942 130.386 122.820 -0.626 0.000 2.540 198 A HA 0.277 4.484 4.320 -0.190 0.000 0.239 198 A C -1.867 175.655 177.584 -0.103 0.000 1.061 198 A CA -0.932 50.867 52.037 -0.396 0.000 0.758 198 A CB -0.559 18.324 19.000 -0.195 0.000 0.991 198 A HN 0.445 nan 8.150 nan 0.000 0.502 199 P HA -0.066 nan 4.420 nan 0.000 0.259 199 P C -0.324 177.042 177.300 0.111 0.000 1.155 199 P CA 1.031 64.164 63.100 0.055 0.000 0.759 199 P CB 0.053 31.780 31.700 0.045 0.000 0.753 200 H N 4.641 123.761 119.070 0.083 0.000 2.548 200 H HA 0.264 4.706 4.556 -0.190 0.000 0.331 200 H C -1.422 173.950 175.328 0.075 0.000 1.093 200 H CA -1.855 54.268 56.048 0.124 0.000 1.367 200 H CB 0.858 30.751 29.762 0.218 0.000 1.455 200 H HN 0.291 nan 8.280 nan 0.000 0.519 201 P HA 0.067 nan 4.420 nan 0.000 0.258 201 P C -0.147 177.197 177.300 0.072 0.000 1.403 201 P CA 0.732 63.848 63.100 0.027 0.000 0.826 201 P CB 0.233 31.890 31.700 -0.073 0.000 1.414 202 L N -4.495 116.849 121.223 0.201 0.000 2.726 202 L HA 0.224 4.451 4.340 -0.190 0.000 0.287 202 L C -0.191 176.438 176.870 -0.402 0.000 1.047 202 L CA -0.024 54.687 54.840 -0.215 0.000 1.304 202 L CB 0.194 41.916 42.059 -0.560 0.000 2.440 202 L HN -0.206 nan 8.230 nan 0.000 0.569 203 F N 1.416 121.377 119.950 0.019 0.000 2.411 203 F HA 0.437 4.851 4.527 -0.190 0.000 0.352 203 F C -0.153 175.641 175.800 -0.010 0.000 1.123 203 F CA -0.937 57.011 58.000 -0.086 0.000 1.044 203 F CB 1.079 39.899 39.000 -0.300 0.000 1.135 203 F HN -0.170 nan 8.300 nan 0.000 0.461 204 D N 3.625 124.130 120.400 0.176 0.000 2.168 204 D HA 0.401 4.927 4.640 -0.190 0.000 0.246 204 D C -0.121 176.246 176.300 0.111 0.000 1.050 204 D CA -0.275 53.797 54.000 0.120 0.000 0.857 204 D CB 2.178 43.026 40.800 0.080 0.000 1.169 204 D HN 0.140 nan 8.370 nan 0.000 0.453 205 I N 1.024 121.641 120.570 0.079 0.000 2.519 205 I HA 0.145 4.201 4.170 -0.190 0.000 0.287 205 I C 0.371 176.515 176.117 0.045 0.000 1.047 205 I CA -0.379 60.954 61.300 0.055 0.000 1.381 205 I CB 1.002 39.018 38.000 0.027 0.000 1.417 205 I HN 0.036 nan 8.210 nan 0.000 0.540 206 V N 6.020 125.962 119.914 0.048 0.000 2.538 206 V HA 0.585 4.591 4.120 -0.190 0.000 0.265 206 V C 0.626 176.736 176.094 0.026 0.000 0.977 206 V CA 0.190 62.511 62.300 0.036 0.000 0.852 206 V CB 0.189 32.042 31.823 0.050 0.000 1.058 206 V HN 1.173 nan 8.190 nan 0.000 0.462 207 G N 3.447 112.228 108.800 -0.033 0.000 2.561 207 G HA2 -0.310 3.536 3.960 -0.190 0.000 0.289 207 G HA3 -0.310 3.536 3.960 -0.190 0.000 0.289 207 G C 0.629 175.441 174.900 -0.145 0.000 1.169 207 G CA 0.714 45.736 45.100 -0.130 0.000 0.980 207 G HN 0.670 nan 8.290 nan 0.000 0.550 208 H N 2.076 121.196 119.070 0.083 0.000 2.551 208 H HA 0.132 4.574 4.556 -0.190 0.000 0.266 208 H C 0.977 176.359 175.328 0.090 0.000 0.977 208 H CA 0.894 57.002 56.048 0.101 0.000 1.163 208 H CB -0.038 29.839 29.762 0.192 0.000 1.381 208 H HN 0.244 nan 8.280 nan 0.000 0.581 209 N N 0.842 119.660 118.700 0.197 0.000 2.477 209 N HA 0.242 4.868 4.740 -0.190 0.000 0.284 209 N C -0.465 175.129 175.510 0.141 0.000 1.182 209 N CA -0.534 52.631 53.050 0.191 0.000 0.949 209 N CB 1.989 40.668 38.487 0.319 0.000 1.204 209 N HN -0.044 nan 8.380 nan 0.000 0.526 210 L N 0.706 122.012 121.223 0.139 0.000 2.341 210 L HA 0.469 4.695 4.340 -0.190 0.000 0.267 210 L C 0.088 177.099 176.870 0.235 0.000 1.009 210 L CA -0.443 54.478 54.840 0.135 0.000 0.819 210 L CB 1.338 43.404 42.059 0.012 0.000 1.323 210 L HN 0.469 nan 8.230 nan 0.000 0.425 211 E N 2.062 122.404 120.200 0.237 0.000 2.272 211 E HA 0.599 4.835 4.350 -0.190 0.000 0.269 211 E C -1.367 175.341 176.600 0.179 0.000 0.877 211 E CA -0.509 56.023 56.400 0.221 0.000 0.755 211 E CB 3.241 33.030 29.700 0.149 0.000 1.192 211 E HN 0.428 nan 8.360 nan 0.000 0.422 212 I N 2.541 123.194 120.570 0.139 0.000 2.533 212 I HA 0.279 4.335 4.170 -0.190 0.000 0.290 212 I C -0.995 175.131 176.117 0.014 0.000 1.056 212 I CA -1.023 60.289 61.300 0.021 0.000 1.057 212 I CB 1.553 39.538 38.000 -0.025 0.000 1.240 212 I HN 0.273 nan 8.210 nan 0.000 0.423 213 V N 7.569 127.470 119.914 -0.023 0.000 2.521 213 V HA 0.049 4.055 4.120 -0.190 0.000 0.286 213 V C -0.032 176.050 176.094 -0.020 0.000 1.034 213 V CA -0.184 62.108 62.300 -0.014 0.000 1.045 213 V CB 1.177 32.986 31.823 -0.023 0.000 0.974 213 V HN 0.448 nan 8.190 nan 0.000 0.480 214 L N 9.738 130.957 121.223 -0.007 0.000 2.371 214 L HA 0.559 4.785 4.340 -0.190 0.000 0.262 214 L C -2.355 174.502 176.870 -0.021 0.000 1.054 214 L CA -2.056 52.778 54.840 -0.009 0.000 0.924 214 L CB 0.986 43.050 42.059 0.008 0.000 1.295 214 L HN 0.373 nan 8.230 nan 0.000 0.441 215 P HA 0.151 nan 4.420 nan 0.000 0.264 215 P C -0.981 176.287 177.300 -0.053 0.000 1.193 215 P CA 0.436 63.512 63.100 -0.041 0.000 0.763 215 P CB 0.611 32.288 31.700 -0.038 0.000 0.810 216 L N 1.697 122.872 121.223 -0.080 0.000 2.388 216 L HA 0.666 4.892 4.340 -0.190 0.000 0.264 216 L C 0.398 177.142 176.870 -0.211 0.000 0.998 216 L CA -1.332 53.439 54.840 -0.115 0.000 0.817 216 L CB 2.235 44.236 42.059 -0.096 0.000 1.338 216 L HN 0.287 nan 8.230 nan 0.000 0.414 217 A N 2.636 125.259 122.820 -0.327 0.000 2.351 217 A HA 0.470 4.676 4.320 -0.190 0.000 0.257 217 A C -1.814 175.339 177.584 -0.718 0.000 1.087 217 A CA -1.166 50.457 52.037 -0.690 0.000 0.798 217 A CB 0.201 18.549 19.000 -1.088 0.000 1.033 217 A HN 0.606 nan 8.150 nan 0.000 0.488 218 P HA -0.188 nan 4.420 nan 0.000 0.217 218 P C 0.847 178.038 177.300 -0.181 0.000 1.151 218 P CA 2.150 65.067 63.100 -0.305 0.000 0.849 218 P CB -0.105 31.572 31.700 -0.038 0.000 0.787 219 W N -0.524 120.795 121.300 0.033 0.000 2.937 219 W HA 0.211 4.758 4.660 -0.188 0.000 0.245 219 W C 1.418 177.929 176.519 -0.013 0.000 1.306 219 W CA 0.120 57.455 57.345 -0.017 0.000 1.470 219 W CB -1.356 28.070 29.460 -0.058 0.000 1.132 219 W HN 0.013 nan 8.180 nan 0.000 0.675 220 E N 0.930 121.093 120.200 -0.061 0.000 2.086 220 E HA -0.015 4.221 4.350 -0.190 0.000 0.190 220 E C 2.463 179.061 176.600 -0.002 0.000 0.975 220 E CA 0.994 57.402 56.400 0.013 0.000 0.813 220 E CB -0.233 29.442 29.700 -0.042 0.000 0.768 220 E HN 0.274 nan 8.360 nan 0.000 0.457 221 A N 1.632 124.425 122.820 -0.045 0.000 1.873 221 A HA -0.094 4.112 4.320 -0.190 0.000 0.215 221 A C 2.373 179.950 177.584 -0.011 0.000 1.186 221 A CA 1.658 53.677 52.037 -0.031 0.000 0.616 221 A CB -0.674 18.295 19.000 -0.051 0.000 0.823 221 A HN 0.279 nan 8.150 nan 0.000 0.442 222 A N -0.235 122.587 122.820 0.002 0.000 1.851 222 A HA -0.064 4.142 4.320 -0.190 0.000 0.216 222 A C 2.174 179.772 177.584 0.022 0.000 1.195 222 A CA 1.665 53.709 52.037 0.012 0.000 0.622 222 A CB -0.667 18.358 19.000 0.042 0.000 0.831 222 A HN 0.463 nan 8.150 nan 0.000 0.444 223 L N -1.485 119.769 121.223 0.052 0.000 2.179 223 L HA 0.251 4.477 4.340 -0.190 0.000 0.208 223 L C 1.213 178.102 176.870 0.032 0.000 1.096 223 L CA 0.495 55.362 54.840 0.045 0.000 0.779 223 L CB -0.727 41.374 42.059 0.070 0.000 0.922 223 L HN 0.671 nan 8.230 nan 0.000 0.443 224 G N -0.072 108.747 108.800 0.032 0.000 3.039 224 G HA2 0.184 4.030 3.960 -0.190 0.000 0.686 224 G HA3 0.184 4.030 3.960 -0.190 0.000 0.686 224 G C -0.730 174.187 174.900 0.029 0.000 1.066 224 G CA -0.455 44.658 45.100 0.022 0.000 0.774 224 G HN 0.494 nan 8.290 nan 0.000 0.591 225 A N 2.176 125.011 122.820 0.025 0.000 2.525 225 A HA 0.989 5.195 4.320 -0.190 0.000 0.291 225 A C -0.329 177.267 177.584 0.021 0.000 1.268 225 A CA -0.682 51.372 52.037 0.029 0.000 0.712 225 A CB 1.451 20.474 19.000 0.039 0.000 1.320 225 A HN 0.938 nan 8.150 nan 0.000 0.456 226 K N 0.416 120.829 120.400 0.022 0.000 2.502 226 K HA 0.601 4.807 4.320 -0.190 0.000 0.254 226 K C -1.782 174.829 176.600 0.019 0.000 0.947 226 K CA -0.376 55.922 56.287 0.017 0.000 0.834 226 K CB 2.093 34.602 32.500 0.015 0.000 1.112 226 K HN 0.373 nan 8.250 nan 0.000 0.427 227 V N 2.208 122.132 119.914 0.016 0.000 2.540 227 V HA 0.241 4.247 4.120 -0.190 0.000 0.302 227 V C 0.007 176.110 176.094 0.016 0.000 1.035 227 V CA -0.847 61.463 62.300 0.016 0.000 0.873 227 V CB 2.034 33.865 31.823 0.013 0.000 0.992 227 V HN 0.727 nan 8.190 nan 0.000 0.428 228 T N 4.493 119.057 114.554 0.017 0.000 2.834 228 T HA 0.400 4.636 4.350 -0.190 0.000 0.298 228 T C -0.170 174.543 174.700 0.021 0.000 0.966 228 T CA 0.177 62.288 62.100 0.018 0.000 1.141 228 T CB 0.693 69.572 68.868 0.018 0.000 0.905 228 T HN 0.401 nan 8.240 nan 0.000 0.535 229 V N 7.608 127.539 119.914 0.028 0.000 2.656 229 V HA 0.443 4.450 4.120 -0.190 0.000 0.307 229 V C -2.101 174.031 176.094 0.064 0.000 1.051 229 V CA -2.090 60.233 62.300 0.039 0.000 0.893 229 V CB 2.105 33.953 31.823 0.041 0.000 0.999 229 V HN 0.677 nan 8.190 nan 0.000 0.426 230 P HA 0.504 nan 4.420 nan 0.000 0.276 230 P C -0.496 176.965 177.300 0.268 0.000 1.261 230 P CA -0.134 63.057 63.100 0.152 0.000 0.800 230 P CB 0.935 32.721 31.700 0.142 0.000 1.066 231 T N -0.334 114.381 114.554 0.269 0.000 2.787 231 T HA 0.271 4.508 4.350 -0.190 0.000 0.297 231 T C 1.315 176.004 174.700 -0.019 0.000 1.221 231 T CA -0.618 61.547 62.100 0.108 0.000 1.006 231 T CB 0.815 69.683 68.868 -0.001 0.000 1.328 231 T HN 0.141 nan 8.240 nan 0.000 0.509 232 L N 0.490 121.495 121.223 -0.363 0.000 2.083 232 L HA -0.094 4.132 4.340 -0.190 0.000 0.209 232 L C 2.182 179.011 176.870 -0.068 0.000 1.083 232 L CA 1.355 56.035 54.840 -0.267 0.000 0.752 232 L CB -0.294 41.563 42.059 -0.337 0.000 0.899 232 L HN 0.485 nan 8.230 nan 0.000 0.433 233 K N 0.039 120.397 120.400 -0.070 0.000 2.315 233 K HA 0.089 4.295 4.320 -0.190 0.000 0.215 233 K C 0.674 177.274 176.600 -0.001 0.000 1.047 233 K CA 0.361 56.630 56.287 -0.031 0.000 1.020 233 K CB -0.261 32.212 32.500 -0.044 0.000 1.211 233 K HN 0.069 nan 8.250 nan 0.000 0.462 234 E N 1.057 121.255 120.200 -0.004 0.000 2.299 234 E HA 0.303 4.539 4.350 -0.190 0.000 0.265 234 E C -0.760 175.851 176.600 0.018 0.000 0.911 234 E CA -0.589 55.817 56.400 0.010 0.000 0.789 234 E CB 1.479 31.179 29.700 0.001 0.000 1.246 234 E HN -0.022 nan 8.360 nan 0.000 0.427 235 S N 1.092 116.809 115.700 0.028 0.000 2.584 235 S HA 0.332 4.689 4.470 -0.190 0.000 0.270 235 S C 0.535 175.145 174.600 0.018 0.000 1.346 235 S CA -0.423 57.797 58.200 0.033 0.000 1.018 235 S CB 0.090 63.309 63.200 0.033 0.000 0.899 235 S HN 0.543 nan 8.310 nan 0.000 0.542 236 I N -0.139 120.442 120.570 0.019 0.000 2.865 236 I HA 0.607 4.664 4.170 -0.190 0.000 0.302 236 I C -1.281 174.842 176.117 0.010 0.000 1.140 236 I CA -1.479 59.825 61.300 0.007 0.000 1.021 236 I CB 1.166 39.163 38.000 -0.004 0.000 1.233 236 I HN 0.471 nan 8.210 nan 0.000 0.427 237 L N 5.044 126.271 121.223 0.005 0.000 2.265 237 L HA 0.546 4.773 4.340 -0.190 0.000 0.288 237 L C -0.901 175.972 176.870 0.005 0.000 1.058 237 L CA -0.249 54.596 54.840 0.007 0.000 0.809 237 L CB 0.782 42.845 42.059 0.006 0.000 1.179 237 L HN 0.684 nan 8.230 nan 0.000 0.429 238 L N 4.541 125.769 121.223 0.009 0.000 2.307 238 L HA 0.563 4.790 4.340 -0.190 0.000 0.284 238 L C -0.123 176.753 176.870 0.010 0.000 1.023 238 L CA 0.131 54.976 54.840 0.008 0.000 0.810 238 L CB 1.769 43.835 42.059 0.012 0.000 1.231 238 L HN 0.672 nan 8.230 nan 0.000 0.423 239 T N 4.531 119.090 114.554 0.009 0.000 2.729 239 T HA 0.357 4.593 4.350 -0.190 0.000 0.296 239 T C -0.209 174.499 174.700 0.013 0.000 0.928 239 T CA -0.282 61.824 62.100 0.010 0.000 1.045 239 T CB 0.574 69.447 68.868 0.009 0.000 0.902 239 T HN 0.357 nan 8.240 nan 0.000 0.500 240 V N 8.367 128.289 119.914 0.013 0.000 2.334 240 V HA 0.272 4.278 4.120 -0.190 0.000 0.267 240 V C -1.699 174.402 176.094 0.012 0.000 1.040 240 V CA -1.936 60.372 62.300 0.013 0.000 0.866 240 V CB 0.661 32.489 31.823 0.009 0.000 1.019 240 V HN 0.713 nan 8.190 nan 0.000 0.468 241 P HA 0.264 nan 4.420 nan 0.000 0.272 241 P C -2.789 174.515 177.300 0.006 0.000 1.230 241 P CA -1.890 61.216 63.100 0.009 0.000 0.788 241 P CB 0.170 31.876 31.700 0.010 0.000 0.949 242 P HA 0.073 nan 4.420 nan 0.000 0.265 242 P C 0.929 178.226 177.300 -0.005 0.000 1.193 242 P CA 1.279 64.380 63.100 0.002 0.000 0.765 242 P CB -0.177 31.524 31.700 0.002 0.000 0.823 243 G N 1.303 110.095 108.800 -0.013 0.000 2.132 243 G HA2 -0.218 3.628 3.960 -0.190 0.000 0.234 243 G HA3 -0.218 3.628 3.960 -0.190 0.000 0.234 243 G C 0.339 175.226 174.900 -0.022 0.000 0.989 243 G CA -0.176 44.909 45.100 -0.025 0.000 0.676 243 G HN 0.550 nan 8.290 nan 0.000 0.522 244 S N 0.384 116.074 115.700 -0.016 0.000 2.584 244 S HA 0.515 4.871 4.470 -0.190 0.000 0.270 244 S C 0.315 174.904 174.600 -0.019 0.000 1.346 244 S CA -0.071 58.123 58.200 -0.012 0.000 1.018 244 S CB 1.165 64.362 63.200 -0.005 0.000 0.899 244 S HN 0.439 nan 8.310 nan 0.000 0.542 245 Q N 0.635 120.430 119.800 -0.009 0.000 2.345 245 Q HA 0.533 4.760 4.340 -0.190 0.000 0.268 245 Q C -0.418 175.580 176.000 -0.005 0.000 1.054 245 Q CA -0.751 55.048 55.803 -0.006 0.000 0.835 245 Q CB 1.782 30.522 28.738 0.004 0.000 1.339 245 Q HN 0.778 nan 8.270 nan 0.000 0.447 246 A N 0.513 123.331 122.820 -0.004 0.000 2.567 246 A HA 0.385 4.591 4.320 -0.190 0.000 0.240 246 A C 1.221 178.804 177.584 -0.002 0.000 1.053 246 A CA 1.249 53.282 52.037 -0.006 0.000 0.755 246 A CB -0.624 18.374 19.000 -0.003 0.000 0.978 246 A HN 1.081 nan 8.150 nan 0.000 0.507 247 G N 0.879 109.677 108.800 -0.004 0.000 2.176 247 G HA2 -0.274 3.573 3.960 -0.190 0.000 0.253 247 G HA3 -0.274 3.573 3.960 -0.190 0.000 0.253 247 G C 0.411 175.310 174.900 -0.001 0.000 0.979 247 G CA 0.580 45.678 45.100 -0.003 0.000 0.641 247 G HN 1.209 nan 8.290 nan 0.000 0.530 248 Q N 0.338 120.141 119.800 0.005 0.000 2.392 248 Q HA 0.492 4.718 4.340 -0.190 0.000 0.262 248 Q C 0.245 176.263 176.000 0.030 0.000 1.003 248 Q CA -0.176 55.635 55.803 0.013 0.000 0.888 248 Q CB 0.307 29.055 28.738 0.016 0.000 1.260 248 Q HN 0.461 nan 8.270 nan 0.000 0.435 249 R N 3.770 124.293 120.500 0.038 0.000 2.239 249 R HA 0.356 4.582 4.340 -0.190 0.000 0.332 249 R C -0.988 175.423 176.300 0.186 0.000 0.988 249 R CA -0.309 55.846 56.100 0.092 0.000 0.859 249 R CB 0.720 31.002 30.300 -0.030 0.000 1.148 249 R HN 0.541 nan 8.270 nan 0.000 0.482 250 L N 3.545 124.886 121.223 0.196 0.000 2.257 250 L HA 0.421 4.647 4.340 -0.190 0.000 0.290 250 L C 0.508 177.486 176.870 0.179 0.000 1.044 250 L CA -0.470 54.464 54.840 0.157 0.000 0.810 250 L CB 1.099 43.207 42.059 0.083 0.000 1.193 250 L HN 0.377 nan 8.230 nan 0.000 0.425 251 R N 4.530 125.105 120.500 0.126 0.000 2.308 251 R HA 0.471 4.697 4.340 -0.190 0.000 0.305 251 R C -0.830 175.347 176.300 -0.204 0.000 1.053 251 R CA -0.348 55.652 56.100 -0.167 0.000 0.957 251 R CB 0.644 30.907 30.300 -0.061 0.000 1.022 251 R HN 0.607 nan 8.270 nan 0.000 0.461 252 I N 5.375 125.752 120.570 -0.322 0.000 2.460 252 I HA 0.063 4.119 4.170 -0.190 0.000 0.277 252 I C -0.075 175.898 176.117 -0.240 0.000 1.057 252 I CA -0.768 60.412 61.300 -0.199 0.000 1.179 252 I CB 1.313 39.232 38.000 -0.134 0.000 1.329 252 I HN 0.515 nan 8.210 nan 0.000 0.478 253 K N 2.926 123.212 120.400 -0.189 0.000 2.448 253 K HA 0.356 4.562 4.320 -0.190 0.000 0.278 253 K C 1.058 177.571 176.600 -0.144 0.000 1.009 253 K CA 0.283 56.469 56.287 -0.169 0.000 0.995 253 K CB 0.484 32.917 32.500 -0.111 0.000 0.917 253 K HN 1.056 nan 8.250 nan 0.000 0.481 254 G N 1.112 109.819 108.800 -0.154 0.000 2.189 254 G HA2 -0.294 3.552 3.960 -0.190 0.000 0.267 254 G HA3 -0.294 3.552 3.960 -0.190 0.000 0.267 254 G C 0.651 175.467 174.900 -0.141 0.000 0.975 254 G CA 0.461 45.475 45.100 -0.144 0.000 0.644 254 G HN 0.653 nan 8.290 nan 0.000 0.537 255 K N 1.182 121.490 120.400 -0.152 0.000 2.520 255 K HA 0.331 4.537 4.320 -0.190 0.000 0.205 255 K C 1.381 177.872 176.600 -0.181 0.000 1.035 255 K CA 0.606 56.800 56.287 -0.156 0.000 1.188 255 K CB 0.416 32.833 32.500 -0.137 0.000 0.894 255 K HN 0.505 nan 8.250 nan 0.000 0.497 256 G N 0.199 108.907 108.800 -0.153 0.000 2.702 256 G HA2 0.477 4.323 3.960 -0.190 0.000 0.254 256 G HA3 0.477 4.323 3.960 -0.190 0.000 0.254 256 G C -0.332 174.510 174.900 -0.097 0.000 1.380 256 G CA -0.778 44.254 45.100 -0.113 0.000 1.042 256 G HN 0.088 nan 8.290 nan 0.000 0.557 257 L N -0.183 121.020 121.223 -0.032 0.000 2.417 257 L HA 0.294 4.520 4.340 -0.190 0.000 0.268 257 L C -0.129 176.746 176.870 0.008 0.000 1.158 257 L CA -0.636 54.199 54.840 -0.008 0.000 0.819 257 L CB 1.579 43.659 42.059 0.035 0.000 1.112 257 L HN 0.023 nan 8.230 nan 0.000 0.458 258 V N 2.322 122.235 119.914 -0.003 0.000 2.247 258 V HA 0.078 4.084 4.120 -0.190 0.000 0.262 258 V C 0.686 176.806 176.094 0.042 0.000 1.096 258 V CA -0.300 61.994 62.300 -0.011 0.000 0.895 258 V CB 0.484 32.289 31.823 -0.030 0.000 1.141 258 V HN 0.975 nan 8.190 nan 0.000 0.478 259 S N 3.720 119.480 115.700 0.100 0.000 2.632 259 S HA 0.110 4.466 4.470 -0.190 0.000 0.254 259 S C 1.597 176.240 174.600 0.073 0.000 1.291 259 S CA -0.044 58.243 58.200 0.145 0.000 0.974 259 S CB 0.667 64.036 63.200 0.283 0.000 1.016 259 S HN 0.386 nan 8.310 nan 0.000 0.579 260 K N 0.589 121.034 120.400 0.076 0.000 2.015 260 K HA -0.096 4.110 4.320 -0.190 0.000 0.216 260 K C 2.340 178.959 176.600 0.031 0.000 1.052 260 K CA 2.097 58.412 56.287 0.047 0.000 0.937 260 K CB -1.736 30.792 32.500 0.047 0.000 0.719 260 K HN 0.984 nan 8.250 nan 0.000 0.446 261 T N -3.652 110.924 114.554 0.035 0.000 3.004 261 T HA 0.165 4.401 4.350 -0.190 0.000 0.266 261 T C 0.320 175.048 174.700 0.047 0.000 0.986 261 T CA -0.351 61.766 62.100 0.028 0.000 0.902 261 T CB -0.084 68.799 68.868 0.026 0.000 1.118 261 T HN 0.482 nan 8.240 nan 0.000 0.522 262 H N 0.464 119.476 119.070 -0.096 0.000 2.679 262 H HA 0.554 4.996 4.556 -0.190 0.000 0.367 262 H C -1.433 173.827 175.328 -0.113 0.000 1.162 262 H CA -0.312 55.653 56.048 -0.139 0.000 1.181 262 H CB 2.462 32.064 29.762 -0.267 0.000 1.693 262 H HN 0.046 nan 8.280 nan 0.000 0.538 263 T N 2.872 116.963 114.554 -0.771 0.000 2.815 263 T HA 0.319 4.555 4.350 -0.190 0.000 0.289 263 T C 0.496 174.839 174.700 -0.595 0.000 1.000 263 T CA -0.411 61.400 62.100 -0.483 0.000 0.958 263 T CB 1.145 69.838 68.868 -0.292 0.000 0.944 263 T HN 0.743 nan 8.240 nan 0.000 0.442 264 G N 2.232 110.888 108.800 -0.241 0.000 2.611 264 G HA2 0.454 4.301 3.960 -0.190 0.000 0.273 264 G HA3 0.454 4.301 3.960 -0.190 0.000 0.273 264 G C -0.685 174.156 174.900 -0.098 0.000 1.305 264 G CA -0.410 44.663 45.100 -0.044 0.000 1.010 264 G HN 0.603 nan 8.290 nan 0.000 0.509 265 D N -1.480 118.878 120.400 -0.070 0.000 2.497 265 D HA 0.487 5.014 4.640 -0.190 0.000 0.243 265 D C -0.857 175.293 176.300 -0.249 0.000 1.039 265 D CA -0.479 53.384 54.000 -0.229 0.000 1.052 265 D CB 2.181 42.728 40.800 -0.422 0.000 1.344 265 D HN 0.255 nan 8.370 nan 0.000 0.553 266 L N 0.278 121.293 121.223 -0.346 0.000 2.346 266 L HA 0.558 4.784 4.340 -0.190 0.000 0.276 266 L C -1.717 174.944 176.870 -0.350 0.000 1.006 266 L CA -0.490 54.231 54.840 -0.198 0.000 0.817 266 L CB 0.978 42.982 42.059 -0.091 0.000 1.272 266 L HN 0.202 nan 8.230 nan 0.000 0.421 267 F N 4.159 124.143 119.950 0.057 0.000 2.449 267 F HA 0.709 5.123 4.527 -0.187 0.000 0.342 267 F C 0.515 176.346 175.800 0.052 0.000 1.127 267 F CA -0.578 57.451 58.000 0.047 0.000 0.975 267 F CB 1.826 40.849 39.000 0.039 0.000 1.146 267 F HN 0.661 nan 8.300 nan 0.000 0.444 268 A N 3.706 126.646 122.820 0.199 0.000 2.302 268 A HA 0.604 4.810 4.320 -0.190 0.000 0.295 268 A C -0.629 177.029 177.584 0.122 0.000 1.235 268 A CA -0.480 51.632 52.037 0.126 0.000 0.876 268 A CB 0.068 19.114 19.000 0.077 0.000 1.133 268 A HN 0.545 nan 8.150 nan 0.000 0.533 269 V N 5.844 125.812 119.914 0.091 0.000 2.348 269 V HA 0.160 4.166 4.120 -0.190 0.000 0.270 269 V C 0.476 176.586 176.094 0.027 0.000 1.037 269 V CA -0.250 62.085 62.300 0.058 0.000 0.872 269 V CB 0.504 32.353 31.823 0.043 0.000 1.002 269 V HN 0.759 nan 8.190 nan 0.000 0.464 270 I N 4.813 125.395 120.570 0.021 0.000 2.752 270 I HA 0.146 4.202 4.170 -0.190 0.000 0.287 270 I C 0.410 176.521 176.117 -0.009 0.000 1.188 270 I CA 0.422 61.723 61.300 0.001 0.000 1.427 270 I CB 0.352 38.351 38.000 -0.002 0.000 1.365 270 I HN 0.604 nan 8.210 nan 0.000 0.585 271 K N 6.848 127.234 120.400 -0.022 0.000 2.601 271 K HA 0.361 4.568 4.320 -0.190 0.000 0.249 271 K C -1.256 175.315 176.600 -0.048 0.000 0.966 271 K CA -0.705 55.565 56.287 -0.029 0.000 0.827 271 K CB 1.096 33.581 32.500 -0.025 0.000 1.178 271 K HN 0.346 nan 8.250 nan 0.000 0.437 272 I N 5.077 125.615 120.570 -0.053 0.000 2.496 272 I HA 0.134 4.190 4.170 -0.190 0.000 0.285 272 I C 0.404 176.470 176.117 -0.085 0.000 1.080 272 I CA -0.422 60.829 61.300 -0.082 0.000 1.404 272 I CB 0.707 38.662 38.000 -0.075 0.000 1.403 272 I HN 0.446 nan 8.210 nan 0.000 0.539 273 V N 5.396 125.241 119.914 -0.115 0.000 2.823 273 V HA 0.689 4.695 4.120 -0.190 0.000 0.312 273 V C -0.333 175.686 176.094 -0.124 0.000 1.072 273 V CA -0.881 61.361 62.300 -0.096 0.000 0.937 273 V CB 2.575 34.355 31.823 -0.072 0.000 1.013 273 V HN 0.574 nan 8.190 nan 0.000 0.430 274 M N 3.769 123.323 119.600 -0.075 0.000 2.664 274 M HA 0.670 5.037 4.480 -0.190 0.000 0.314 274 M C -2.359 173.952 176.300 0.018 0.000 1.200 274 M CA -1.553 53.720 55.300 -0.044 0.000 0.916 274 M CB 1.355 33.925 32.600 -0.050 0.000 1.717 274 M HN 0.732 nan 8.290 nan 0.000 0.470 275 P HA 0.393 nan 4.420 nan 0.000 0.282 275 P C -0.290 177.068 177.300 0.097 0.000 1.287 275 P CA -0.230 62.947 63.100 0.129 0.000 0.792 275 P CB 0.057 31.903 31.700 0.242 0.000 1.163 276 T N -3.492 111.113 114.554 0.085 0.000 2.715 276 T HA 0.418 4.654 4.350 -0.190 0.000 0.320 276 T C 0.744 175.485 174.700 0.068 0.000 1.046 276 T CA -0.371 61.764 62.100 0.058 0.000 0.983 276 T CB -0.744 68.154 68.868 0.050 0.000 1.183 276 T HN 0.681 nan 8.240 nan 0.000 0.522 277 K N 1.491 121.919 120.400 0.047 0.000 2.550 277 K HA 0.265 4.472 4.320 -0.190 0.000 0.280 277 K C -1.648 175.001 176.600 0.081 0.000 0.987 277 K CA -0.538 55.777 56.287 0.047 0.000 1.048 277 K CB -1.788 30.732 32.500 0.033 0.000 0.879 277 K HN 0.759 nan 8.250 nan 0.000 0.491 278 P HA 0.471 nan 4.420 nan 0.000 0.312 278 P C -1.031 176.333 177.300 0.107 0.000 1.308 278 P CA -0.170 63.023 63.100 0.154 0.000 0.743 278 P CB 0.447 32.304 31.700 0.262 0.000 1.364 279 D N -3.717 116.746 120.400 0.105 0.000 2.579 279 D HA 0.145 4.671 4.640 -0.190 0.000 0.257 279 D C 0.838 177.178 176.300 0.065 0.000 1.176 279 D CA -0.761 53.280 54.000 0.068 0.000 0.914 279 D CB 0.339 41.167 40.800 0.046 0.000 1.431 279 D HN 0.271 nan 8.370 nan 0.000 0.454 280 E N -0.037 120.190 120.200 0.045 0.000 2.132 280 E HA -0.374 3.862 4.350 -0.190 0.000 0.218 280 E C 2.121 178.741 176.600 0.033 0.000 1.058 280 E CA 3.194 59.616 56.400 0.038 0.000 0.882 280 E CB -0.447 29.267 29.700 0.022 0.000 0.774 280 E HN 0.634 nan 8.360 nan 0.000 0.467 281 K N 0.855 121.263 120.400 0.013 0.000 1.977 281 K HA -0.114 4.092 4.320 -0.190 0.000 0.218 281 K C 2.284 178.873 176.600 -0.020 0.000 1.051 281 K CA 1.896 58.174 56.287 -0.015 0.000 0.953 281 K CB -1.486 30.991 32.500 -0.038 0.000 0.727 281 K HN 0.273 nan 8.250 nan 0.000 0.445 282 A N 1.039 123.857 122.820 -0.004 0.000 1.884 282 A HA -0.265 3.941 4.320 -0.190 0.000 0.219 282 A C 2.411 180.080 177.584 0.141 0.000 1.197 282 A CA 2.842 54.880 52.037 0.001 0.000 0.637 282 A CB -0.650 18.429 19.000 0.131 0.000 0.827 282 A HN 0.672 nan 8.150 nan 0.000 0.450 283 R N -0.472 120.167 120.500 0.232 0.000 2.105 283 R HA -0.158 4.069 4.340 -0.190 0.000 0.239 283 R C 2.255 178.668 176.300 0.188 0.000 1.135 283 R CA 2.095 58.359 56.100 0.274 0.000 0.967 283 R CB -0.363 30.037 30.300 0.167 0.000 0.861 283 R HN 0.527 nan 8.270 nan 0.000 0.442 284 E N 0.363 120.619 120.200 0.093 0.000 2.106 284 E HA -0.102 4.134 4.350 -0.190 0.000 0.192 284 E C 1.967 178.588 176.600 0.035 0.000 0.984 284 E CA 1.380 57.812 56.400 0.055 0.000 0.806 284 E CB -0.334 29.378 29.700 0.019 0.000 0.750 284 E HN 0.582 nan 8.360 nan 0.000 0.458 285 L N -1.586 119.620 121.223 -0.028 0.000 2.109 285 L HA 0.038 4.264 4.340 -0.190 0.000 0.207 285 L C 2.606 179.442 176.870 -0.056 0.000 1.086 285 L CA 1.487 56.263 54.840 -0.108 0.000 0.760 285 L CB -0.513 41.394 42.059 -0.254 0.000 0.910 285 L HN 0.357 nan 8.230 nan 0.000 0.437 286 W N 0.064 121.379 121.300 0.025 0.000 2.338 286 W HA -0.250 4.296 4.660 -0.190 0.000 0.304 286 W C 2.999 179.539 176.519 0.035 0.000 1.212 286 W CA 0.884 58.255 57.345 0.043 0.000 1.264 286 W CB -0.534 28.959 29.460 0.054 0.000 1.142 286 W HN -0.018 nan 8.180 nan 0.000 0.512 287 Q N -0.133 119.815 119.800 0.247 0.000 2.084 287 Q HA -0.236 3.990 4.340 -0.190 0.000 0.202 287 Q C 2.005 178.071 176.000 0.111 0.000 0.978 287 Q CA 1.893 57.788 55.803 0.154 0.000 0.844 287 Q CB -0.781 28.021 28.738 0.106 0.000 0.898 287 Q HN 0.595 nan 8.270 nan 0.000 0.426 288 Q N -0.186 119.661 119.800 0.079 0.000 2.050 288 Q HA -0.068 4.158 4.340 -0.190 0.000 0.202 288 Q C 2.345 178.380 176.000 0.059 0.000 0.980 288 Q CA 1.296 57.127 55.803 0.046 0.000 0.840 288 Q CB -0.327 28.416 28.738 0.009 0.000 0.898 288 Q HN 0.415 nan 8.270 nan 0.000 0.424 289 L N 0.465 121.734 121.223 0.077 0.000 1.997 289 L HA -0.298 3.929 4.340 -0.190 0.000 0.216 289 L C 2.567 179.513 176.870 0.126 0.000 1.074 289 L CA 1.335 56.235 54.840 0.099 0.000 0.763 289 L CB -0.682 41.474 42.059 0.162 0.000 0.890 289 L HN 0.271 nan 8.230 nan 0.000 0.434 290 A N -0.382 122.536 122.820 0.163 0.000 1.927 290 A HA -0.299 3.907 4.320 -0.190 0.000 0.220 290 A C 2.450 180.096 177.584 0.103 0.000 1.185 290 A CA 2.226 54.349 52.037 0.143 0.000 0.639 290 A CB -0.882 18.198 19.000 0.134 0.000 0.820 290 A HN 0.515 nan 8.150 nan 0.000 0.451 291 A N -0.370 122.500 122.820 0.082 0.000 1.877 291 A HA 0.167 4.373 4.320 -0.190 0.000 0.216 291 A C 2.546 180.163 177.584 0.055 0.000 1.186 291 A CA 2.209 54.283 52.037 0.061 0.000 0.620 291 A CB -1.120 17.909 19.000 0.048 0.000 0.822 291 A HN 1.178 nan 8.150 nan 0.000 0.443 292 A N -0.809 122.042 122.820 0.051 0.000 1.940 292 A HA -0.121 4.085 4.320 -0.190 0.000 0.219 292 A C 1.603 179.216 177.584 0.047 0.000 1.176 292 A CA 1.637 53.697 52.037 0.039 0.000 0.631 292 A CB -0.231 18.785 19.000 0.027 0.000 0.814 292 A HN 0.417 nan 8.150 nan 0.000 0.446 293 E N -0.612 119.629 120.200 0.068 0.000 2.496 293 E HA 0.393 4.629 4.350 -0.190 0.000 0.202 293 E C 1.425 178.107 176.600 0.136 0.000 1.021 293 E CA 0.475 56.928 56.400 0.088 0.000 1.015 293 E CB 0.074 29.814 29.700 0.066 0.000 1.102 293 E HN 0.529 nan 8.360 nan 0.000 0.452 294 A N 1.273 124.153 122.820 0.100 0.000 2.032 294 A HA -0.232 3.975 4.320 -0.190 0.000 0.221 294 A C 2.319 179.958 177.584 0.092 0.000 1.165 294 A CA 2.134 54.225 52.037 0.090 0.000 0.645 294 A CB -0.379 18.658 19.000 0.062 0.000 0.807 294 A HN 0.323 nan 8.150 nan 0.000 0.453 295 S N -1.610 114.151 115.700 0.101 0.000 2.489 295 S HA 0.061 4.418 4.470 -0.190 0.000 0.228 295 S C 0.512 175.187 174.600 0.125 0.000 0.995 295 S CA -0.037 58.216 58.200 0.089 0.000 0.934 295 S CB -0.540 62.707 63.200 0.078 0.000 0.771 295 S HN 0.433 nan 8.310 nan 0.000 0.522 296 F N 3.719 123.671 119.950 0.003 0.000 2.504 296 F HA 0.404 4.850 4.527 -0.136 0.000 0.369 296 F C -0.124 175.664 175.800 -0.020 0.000 1.082 296 F CA -1.131 56.865 58.000 -0.006 0.000 1.216 296 F CB 0.502 39.503 39.000 0.002 0.000 1.108 296 F HN 0.017 nan 8.300 nan 0.000 0.554 297 D N 9.167 129.174 120.400 -0.656 0.000 2.464 297 D HA 0.301 4.828 4.640 -0.190 0.000 0.243 297 D C -1.767 174.029 176.300 -0.840 0.000 1.104 297 D CA -2.409 51.231 54.000 -0.599 0.000 0.883 297 D CB 1.345 41.974 40.800 -0.285 0.000 1.050 297 D HN 0.278 nan 8.370 nan 0.000 0.524 298 P HA -0.096 nan 4.420 nan 0.000 0.217 298 P C 0.499 177.482 177.300 -0.528 0.000 1.150 298 P CA 0.600 63.276 63.100 -0.707 0.000 0.832 298 P CB 0.356 31.782 31.700 -0.457 0.000 0.787 299 R N -0.321 119.856 120.500 -0.538 0.000 2.752 299 R HA 0.141 4.367 4.340 -0.190 0.000 0.279 299 R C 1.796 177.834 176.300 -0.437 0.000 1.212 299 R CA -0.261 55.417 56.100 -0.703 0.000 1.169 299 R CB -0.122 29.706 30.300 -0.787 0.000 1.286 299 R HN -0.024 nan 8.270 nan 0.000 0.564 300 K N 1.225 121.426 120.400 -0.331 0.000 2.034 300 K HA -0.168 4.038 4.320 -0.190 0.000 0.214 300 K C 1.667 178.200 176.600 -0.112 0.000 1.051 300 K CA 2.289 58.466 56.287 -0.184 0.000 0.931 300 K CB -0.402 32.001 32.500 -0.163 0.000 0.715 300 K HN 0.271 nan 8.250 nan 0.000 0.446 301 T N -1.664 112.793 114.554 -0.161 0.000 3.202 301 T HA -0.094 4.143 4.350 -0.190 0.000 0.267 301 T C 0.245 175.064 174.700 0.197 0.000 1.183 301 T CA 0.235 62.313 62.100 -0.036 0.000 1.055 301 T CB -0.430 68.395 68.868 -0.071 0.000 0.898 301 T HN 0.121 nan 8.240 nan 0.000 0.555 302 W N 0.000 121.277 121.300 -0.039 0.000 2.388 302 W HA 0.000 4.626 4.660 -0.056 0.000 0.303 302 W CA 0.000 57.325 57.345 -0.033 0.000 1.226 302 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535