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 2pbj_1_C DATA FIRST_RESID 100 DATA SEQUENCE LQLTLYQYKT CPFCSKVRAF LDFHALPYQV VEVNPVLRAE IKFSSYRKVP DATA SEQUENCE ILVAQEGESS QQLNDSSVII SALKTYLVSG QPLEEIITYY PAMKAVNDQG DATA SEQUENCE KEVTEFGNKY WLMLNEKEAQ QVYSGKEART EEMKWRQWAD DWLVHLISPN DATA SEQUENCE VYRTPTEALA SFDYIVREGK FGAVEGAVAK YMGAAAMYLI SKRLKSRHRL DATA SEQUENCE QDNVREDLYE AADKWVAAVG KDRPFMGGQK PNLADLAVYG VLRVMEGLDA DATA SEQUENCE FDDLMQHTHI QPWYLRVERA ITEA 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.874 176.870 0.006 0.000 1.165 100 L CA 0.000 54.847 54.840 0.012 0.000 0.813 100 L CB 0.000 42.087 42.059 0.047 0.000 0.961 101 Q N 3.337 123.133 119.800 -0.005 0.000 2.256 101 Q HA 0.577 4.910 4.340 -0.012 0.000 0.254 101 Q C -1.078 174.923 176.000 0.001 0.000 0.916 101 Q CA -0.681 55.122 55.803 0.001 0.000 0.932 101 Q CB 2.457 31.190 28.738 -0.007 0.000 1.207 101 Q HN 0.339 nan 8.270 nan 0.000 0.426 102 L N 2.391 123.632 121.223 0.031 0.000 2.333 102 L HA 0.454 4.787 4.340 -0.012 0.000 0.280 102 L C -0.198 176.704 176.870 0.053 0.000 1.004 102 L CA -0.183 54.682 54.840 0.042 0.000 0.820 102 L CB 1.841 43.944 42.059 0.074 0.000 1.247 102 L HN 0.540 nan 8.230 nan 0.000 0.416 103 T N 4.131 118.690 114.554 0.009 0.000 2.786 103 T HA 0.558 4.901 4.350 -0.012 0.000 0.283 103 T C -0.654 173.980 174.700 -0.109 0.000 0.992 103 T CA -0.333 61.718 62.100 -0.082 0.000 0.954 103 T CB 1.493 70.273 68.868 -0.146 0.000 0.934 103 T HN 0.322 nan 8.240 nan 0.000 0.440 104 L N 4.633 125.774 121.223 -0.138 0.000 2.276 104 L HA 0.540 4.873 4.340 -0.012 0.000 0.286 104 L C -1.490 175.256 176.870 -0.206 0.000 1.024 104 L CA -0.627 54.153 54.840 -0.100 0.000 0.826 104 L CB 0.174 42.190 42.059 -0.072 0.000 1.211 104 L HN 0.551 nan 8.230 nan 0.000 0.422 105 Y N 4.558 124.865 120.300 0.012 0.000 2.336 105 Y HA 0.562 5.104 4.550 -0.013 0.000 0.335 105 Y C 0.435 176.280 175.900 -0.092 0.000 1.046 105 Y CA -0.133 57.963 58.100 -0.007 0.000 1.198 105 Y CB 0.946 39.427 38.460 0.035 0.000 1.182 105 Y HN 0.703 nan 8.280 nan 0.000 0.502 106 Q N 0.448 120.229 119.800 -0.031 0.000 2.814 106 Q HA 0.572 4.904 4.340 -0.012 0.000 0.322 106 Q C -2.225 173.691 176.000 -0.141 0.000 0.888 106 Q CA -1.215 54.513 55.803 -0.125 0.000 0.768 106 Q CB 1.790 30.517 28.738 -0.018 0.000 1.443 106 Q HN 0.450 nan 8.270 nan 0.000 0.497 107 Y N 0.681 121.008 120.300 0.046 0.000 2.376 107 Y HA 0.347 4.891 4.550 -0.011 0.000 0.326 107 Y C 0.827 176.722 175.900 -0.009 0.000 0.970 107 Y CA -1.366 56.740 58.100 0.010 0.000 1.248 107 Y CB 1.714 40.183 38.460 0.016 0.000 1.117 107 Y HN 0.837 nan 8.280 nan 0.000 0.476 108 K N 0.970 121.437 120.400 0.111 0.000 2.059 108 K HA -0.206 4.107 4.320 -0.012 0.000 0.212 108 K C 1.495 178.087 176.600 -0.013 0.000 1.050 108 K CA 2.354 58.663 56.287 0.036 0.000 0.927 108 K CB 0.028 32.532 32.500 0.006 0.000 0.714 108 K HN 0.786 nan 8.250 nan 0.000 0.447 109 T N -1.463 113.034 114.554 -0.095 0.000 3.148 109 T HA 0.008 4.351 4.350 -0.012 0.000 0.253 109 T C 0.887 175.541 174.700 -0.076 0.000 1.134 109 T CA 0.046 62.044 62.100 -0.170 0.000 1.051 109 T CB -0.972 67.611 68.868 -0.476 0.000 0.959 109 T HN 0.330 nan 8.240 nan 0.000 0.525 110 C N 4.346 123.652 119.300 0.011 0.000 2.394 110 C HA 0.434 4.887 4.460 -0.012 0.000 0.362 110 C C -0.319 174.642 174.990 -0.048 0.000 1.268 110 C CA -2.336 56.706 59.018 0.040 0.000 1.828 110 C CB 1.030 28.917 27.740 0.244 0.000 2.442 110 C HN 0.265 nan 8.230 nan 0.000 0.549 111 P HA -0.209 nan 4.420 nan 0.000 0.216 111 P C 1.353 178.479 177.300 -0.290 0.000 1.154 111 P CA 2.020 64.925 63.100 -0.325 0.000 0.865 111 P CB -0.121 31.256 31.700 -0.539 0.000 0.789 112 F N -0.007 119.959 119.950 0.027 0.000 2.216 112 F HA -0.168 4.351 4.527 -0.013 0.000 0.300 112 F C 2.718 178.524 175.800 0.010 0.000 1.085 112 F CA 0.876 58.889 58.000 0.021 0.000 1.326 112 F CB -1.292 37.729 39.000 0.036 0.000 1.027 112 F HN 0.028 nan 8.300 nan 0.000 0.497 113 C N -1.615 117.772 119.300 0.146 0.000 2.505 113 C HA -0.078 4.374 4.460 -0.012 0.000 0.279 113 C C 3.025 178.047 174.990 0.052 0.000 1.316 113 C CA 0.855 59.922 59.018 0.081 0.000 1.720 113 C CB -1.001 26.782 27.740 0.072 0.000 2.050 113 C HN 0.501 nan 8.230 nan 0.000 0.493 114 S N 0.748 116.467 115.700 0.031 0.000 2.402 114 S HA -0.215 4.247 4.470 -0.012 0.000 0.233 114 S C 1.925 176.559 174.600 0.057 0.000 1.030 114 S CA 1.577 59.793 58.200 0.026 0.000 1.003 114 S CB -0.259 62.925 63.200 -0.027 0.000 0.813 114 S HN 0.634 nan 8.310 nan 0.000 0.477 115 K N 0.242 120.675 120.400 0.055 0.000 2.026 115 K HA -0.042 4.270 4.320 -0.012 0.000 0.208 115 K C 2.092 178.763 176.600 0.117 0.000 1.048 115 K CA 1.568 57.913 56.287 0.096 0.000 0.929 115 K CB -0.563 31.994 32.500 0.096 0.000 0.713 115 K HN 0.287 nan 8.250 nan 0.000 0.439 116 V N 1.502 121.457 119.914 0.068 0.000 2.332 116 V HA -0.246 3.866 4.120 -0.012 0.000 0.248 116 V C 2.365 178.491 176.094 0.053 0.000 1.055 116 V CA 1.645 63.969 62.300 0.039 0.000 1.038 116 V CB -0.510 31.286 31.823 -0.045 0.000 0.651 116 V HN 0.296 nan 8.190 nan 0.000 0.450 117 R N -0.283 120.233 120.500 0.027 0.000 2.081 117 R HA -0.121 4.211 4.340 -0.012 0.000 0.235 117 R C 2.432 178.821 176.300 0.149 0.000 1.131 117 R CA 1.424 57.547 56.100 0.039 0.000 0.960 117 R CB -0.516 29.851 30.300 0.113 0.000 0.856 117 R HN 0.544 nan 8.270 nan 0.000 0.436 118 A N 0.392 123.331 122.820 0.199 0.000 1.940 118 A HA -0.213 4.100 4.320 -0.012 0.000 0.219 118 A C 1.905 179.646 177.584 0.261 0.000 1.176 118 A CA 1.240 53.431 52.037 0.257 0.000 0.631 118 A CB -0.590 18.607 19.000 0.330 0.000 0.814 118 A HN 0.442 nan 8.150 nan 0.000 0.446 119 F N 0.423 120.454 119.950 0.136 0.000 2.098 119 F HA -0.057 4.462 4.527 -0.013 0.000 0.294 119 F C 1.916 177.851 175.800 0.225 0.000 1.107 119 F CA 1.616 59.731 58.000 0.191 0.000 1.234 119 F CB -0.248 38.792 39.000 0.066 0.000 1.002 119 F HN 0.127 nan 8.300 nan 0.000 0.472 120 L N 0.252 121.499 121.223 0.039 0.000 2.012 120 L HA -0.248 4.084 4.340 -0.012 0.000 0.210 120 L C 2.221 179.121 176.870 0.049 0.000 1.073 120 L CA 1.560 56.354 54.840 -0.077 0.000 0.748 120 L CB -0.984 40.901 42.059 -0.289 0.000 0.891 120 L HN 0.138 nan 8.230 nan 0.000 0.431 121 D N -0.118 120.372 120.400 0.150 0.000 2.116 121 D HA -0.253 4.379 4.640 -0.012 0.000 0.193 121 D C 1.926 178.244 176.300 0.030 0.000 0.998 121 D CA 1.470 55.556 54.000 0.142 0.000 0.836 121 D CB -0.342 40.556 40.800 0.164 0.000 0.951 121 D HN 0.260 nan 8.370 nan 0.000 0.449 122 F N 0.745 120.627 119.950 -0.112 0.000 2.234 122 F HA -0.132 4.388 4.527 -0.013 0.000 0.299 122 F C 1.879 177.460 175.800 -0.364 0.000 1.087 122 F CA 1.278 59.134 58.000 -0.239 0.000 1.340 122 F CB 0.068 38.907 39.000 -0.269 0.000 1.031 122 F HN 0.092 nan 8.300 nan 0.000 0.500 123 H N 0.448 119.267 119.070 -0.418 0.000 2.567 123 H HA 0.362 4.910 4.556 -0.012 0.000 0.294 123 H C 1.374 176.513 175.328 -0.314 0.000 1.050 123 H CA 0.375 56.143 56.048 -0.468 0.000 1.168 123 H CB -0.441 28.991 29.762 -0.549 0.000 1.422 123 H HN 0.274 nan 8.280 nan 0.000 0.562 124 A N 1.332 124.027 122.820 -0.209 0.000 2.500 124 A HA -0.225 4.087 4.320 -0.012 0.000 0.296 124 A C 0.384 177.948 177.584 -0.033 0.000 1.469 124 A CA 0.402 52.369 52.037 -0.116 0.000 0.793 124 A CB -2.347 16.555 19.000 -0.163 0.000 1.042 124 A HN 0.432 nan 8.150 nan 0.000 0.409 125 L N 1.100 122.340 121.223 0.029 0.000 2.276 125 L HA 0.407 4.740 4.340 -0.012 0.000 0.286 125 L C -1.577 175.395 176.870 0.171 0.000 1.061 125 L CA -2.013 52.878 54.840 0.085 0.000 0.807 125 L CB 1.096 43.206 42.059 0.086 0.000 1.177 125 L HN 0.263 nan 8.230 nan 0.000 0.429 126 P HA 0.201 nan 4.420 nan 0.000 0.276 126 P C -1.606 175.778 177.300 0.141 0.000 1.230 126 P CA -0.003 63.122 63.100 0.042 0.000 0.776 126 P CB 0.726 32.422 31.700 -0.006 0.000 0.888 127 Y N -1.129 119.156 120.300 -0.026 0.000 2.609 127 Y HA 0.515 5.057 4.550 -0.013 0.000 0.336 127 Y C -1.045 174.825 175.900 -0.049 0.000 1.129 127 Y CA -1.253 56.827 58.100 -0.034 0.000 1.040 127 Y CB 1.091 39.538 38.460 -0.022 0.000 1.310 127 Y HN 0.256 nan 8.280 nan 0.000 0.460 128 Q N 1.965 121.800 119.800 0.058 0.000 2.266 128 Q HA 0.668 5.000 4.340 -0.012 0.000 0.261 128 Q C -1.047 174.969 176.000 0.026 0.000 0.985 128 Q CA -1.422 54.355 55.803 -0.044 0.000 0.873 128 Q CB 3.244 31.940 28.738 -0.070 0.000 1.306 128 Q HN 0.778 nan 8.270 nan 0.000 0.447 129 V N -0.866 119.037 119.914 -0.019 0.000 2.555 129 V HA 0.742 4.854 4.120 -0.012 0.000 0.302 129 V C -0.548 175.483 176.094 -0.105 0.000 1.038 129 V CA -0.809 61.479 62.300 -0.021 0.000 0.887 129 V CB 1.582 33.450 31.823 0.074 0.000 0.991 129 V HN 0.532 nan 8.190 nan 0.000 0.434 130 V N 2.978 122.770 119.914 -0.203 0.000 2.378 130 V HA 0.667 4.779 4.120 -0.012 0.000 0.288 130 V C -0.216 175.850 176.094 -0.047 0.000 1.016 130 V CA -0.311 61.901 62.300 -0.145 0.000 0.840 130 V CB 1.232 32.917 31.823 -0.229 0.000 0.994 130 V HN 1.159 nan 8.190 nan 0.000 0.431 131 E N 4.804 125.009 120.200 0.008 0.000 2.324 131 E HA 0.366 4.708 4.350 -0.012 0.000 0.271 131 E C -0.534 176.114 176.600 0.080 0.000 1.028 131 E CA 0.036 56.464 56.400 0.048 0.000 0.890 131 E CB 1.244 30.974 29.700 0.051 0.000 1.004 131 E HN 0.732 nan 8.360 nan 0.000 0.431 132 V N 5.641 125.616 119.914 0.102 0.000 2.498 132 V HA 0.126 4.239 4.120 -0.012 0.000 0.279 132 V C 0.585 176.788 176.094 0.180 0.000 1.048 132 V CA -0.884 61.495 62.300 0.132 0.000 0.967 132 V CB 1.221 33.056 31.823 0.020 0.000 0.988 132 V HN 0.691 nan 8.190 nan 0.000 0.473 133 N N 7.746 126.477 118.700 0.053 0.000 2.406 133 N HA 0.099 4.832 4.740 -0.012 0.000 0.265 133 N C -1.202 174.243 175.510 -0.107 0.000 1.203 133 N CA -1.524 51.447 53.050 -0.133 0.000 0.945 133 N CB 1.590 40.002 38.487 -0.125 0.000 1.165 133 N HN 0.385 nan 8.380 nan 0.000 0.485 134 P HA -0.129 nan 4.420 nan 0.000 0.223 134 P C 1.167 178.365 177.300 -0.170 0.000 1.144 134 P CA 0.773 63.693 63.100 -0.301 0.000 0.783 134 P CB 0.591 31.947 31.700 -0.573 0.000 0.771 135 V N -0.216 119.577 119.914 -0.202 0.000 2.341 135 V HA -0.070 4.043 4.120 -0.012 0.000 0.240 135 V C 2.688 178.762 176.094 -0.033 0.000 1.035 135 V CA 1.253 63.512 62.300 -0.067 0.000 1.033 135 V CB -0.893 30.916 31.823 -0.023 0.000 0.678 135 V HN -0.023 nan 8.190 nan 0.000 0.464 136 L N -0.957 120.240 121.223 -0.043 0.000 2.307 136 L HA 0.189 4.522 4.340 -0.012 0.000 0.211 136 L C 1.245 178.115 176.870 0.000 0.000 1.099 136 L CA 0.281 55.114 54.840 -0.013 0.000 0.816 136 L CB -0.287 41.767 42.059 -0.008 0.000 0.952 136 L HN 0.280 nan 8.230 nan 0.000 0.455 137 R N -0.470 120.036 120.500 0.010 0.000 3.627 137 R HA -0.262 4.070 4.340 -0.012 0.000 0.281 137 R C 1.416 177.730 176.300 0.024 0.000 1.140 137 R CA 0.330 56.453 56.100 0.039 0.000 0.761 137 R CB -2.079 28.247 30.300 0.043 0.000 1.181 137 R HN 0.472 nan 8.270 nan 0.000 0.472 138 A N 1.673 124.511 122.820 0.029 0.000 1.908 138 A HA -0.218 4.095 4.320 -0.012 0.000 0.218 138 A C 2.003 179.631 177.584 0.074 0.000 1.181 138 A CA 1.671 53.732 52.037 0.040 0.000 0.627 138 A CB -0.228 18.796 19.000 0.039 0.000 0.818 138 A HN 0.539 nan 8.150 nan 0.000 0.445 139 E N -0.152 120.111 120.200 0.105 0.000 2.463 139 E HA -0.125 4.218 4.350 -0.012 0.000 0.201 139 E C 1.209 177.933 176.600 0.206 0.000 1.045 139 E CA 0.641 57.155 56.400 0.190 0.000 0.872 139 E CB -0.322 29.518 29.700 0.233 0.000 0.797 139 E HN 0.545 nan 8.360 nan 0.000 0.538 140 I N 0.393 120.987 120.570 0.039 0.000 3.854 140 I HA 0.053 4.216 4.170 -0.012 0.000 0.312 140 I C 0.233 176.137 176.117 -0.355 0.000 1.273 140 I CA -0.146 61.016 61.300 -0.231 0.000 1.298 140 I CB -0.096 37.773 38.000 -0.217 0.000 1.071 140 I HN -0.157 nan 8.210 nan 0.000 0.428 141 K N 2.174 122.522 120.400 -0.087 0.000 2.163 141 K HA 0.006 4.319 4.320 -0.012 0.000 0.267 141 K C 0.293 176.936 176.600 0.071 0.000 1.098 141 K CA 0.280 56.533 56.287 -0.056 0.000 1.062 141 K CB -0.801 31.703 32.500 0.007 0.000 1.033 141 K HN 0.372 nan 8.250 nan 0.000 0.396 142 F N -1.747 118.156 119.950 -0.077 0.000 2.772 142 F HA 0.036 4.556 4.527 -0.013 0.000 0.449 142 F C -0.076 175.678 175.800 -0.078 0.000 0.914 142 F CA -0.664 57.290 58.000 -0.077 0.000 0.673 142 F CB -0.190 38.748 39.000 -0.104 0.000 1.535 142 F HN 0.135 nan 8.300 nan 0.000 0.497 143 S N 1.581 116.750 115.700 -0.886 0.000 2.462 143 S HA 0.500 4.963 4.470 -0.012 0.000 0.294 143 S C 1.017 175.452 174.600 -0.274 0.000 1.144 143 S CA 0.216 58.025 58.200 -0.652 0.000 1.088 143 S CB 1.491 64.099 63.200 -0.986 0.000 1.009 143 S HN 0.524 nan 8.310 nan 0.000 0.484 144 S N 3.884 119.521 115.700 -0.105 0.000 2.489 144 S HA 0.014 4.476 4.470 -0.012 0.000 0.228 144 S C 0.367 174.951 174.600 -0.027 0.000 0.995 144 S CA 0.018 58.187 58.200 -0.052 0.000 0.934 144 S CB -0.495 62.702 63.200 -0.005 0.000 0.771 144 S HN 0.801 nan 8.310 nan 0.000 0.522 145 Y N 3.317 123.531 120.300 -0.143 0.000 2.436 145 Y HA 0.397 4.939 4.550 -0.012 0.000 0.343 145 Y C 0.824 176.632 175.900 -0.153 0.000 1.008 145 Y CA -0.970 57.069 58.100 -0.103 0.000 1.241 145 Y CB 0.510 38.928 38.460 -0.071 0.000 1.153 145 Y HN -0.085 nan 8.280 nan 0.000 0.521 146 R N 5.334 125.556 120.500 -0.464 0.000 2.555 146 R HA 0.163 4.496 4.340 -0.012 0.000 0.272 146 R C -0.644 175.448 176.300 -0.347 0.000 1.089 146 R CA 0.077 55.975 56.100 -0.336 0.000 1.126 146 R CB -0.188 29.970 30.300 -0.237 0.000 1.250 146 R HN 0.639 nan 8.270 nan 0.000 0.551 147 K N 0.234 120.345 120.400 -0.481 0.000 2.385 147 K HA 0.400 4.713 4.320 -0.012 0.000 0.248 147 K C -0.574 176.049 176.600 0.039 0.000 0.955 147 K CA -0.776 55.389 56.287 -0.203 0.000 0.816 147 K CB 3.072 35.408 32.500 -0.272 0.000 1.250 147 K HN -0.114 nan 8.250 nan 0.000 0.434 148 V N -0.507 119.393 119.914 -0.024 0.000 2.815 148 V HA 0.652 4.765 4.120 -0.012 0.000 0.314 148 V C -2.533 173.554 176.094 -0.012 0.000 1.064 148 V CA -2.210 60.025 62.300 -0.108 0.000 0.952 148 V CB 1.529 33.040 31.823 -0.520 0.000 1.020 148 V HN 0.658 nan 8.190 nan 0.000 0.439 149 P HA 0.475 nan 4.420 nan 0.000 0.274 149 P C -0.881 176.412 177.300 -0.013 0.000 1.231 149 P CA -0.158 62.932 63.100 -0.018 0.000 0.790 149 P CB 1.294 32.993 31.700 -0.002 0.000 0.951 150 I N 1.539 122.124 120.570 0.026 0.000 2.647 150 I HA 0.428 4.590 4.170 -0.012 0.000 0.295 150 I C -0.419 175.776 176.117 0.130 0.000 1.078 150 I CA -1.034 60.269 61.300 0.005 0.000 1.048 150 I CB 2.534 40.541 38.000 0.012 0.000 1.239 150 I HN 0.242 nan 8.210 nan 0.000 0.421 151 L N 7.451 128.701 121.223 0.045 0.000 2.441 151 L HA 0.601 4.934 4.340 -0.012 0.000 0.270 151 L C -1.027 175.886 176.870 0.072 0.000 0.973 151 L CA -0.636 54.251 54.840 0.078 0.000 0.842 151 L CB 1.756 43.791 42.059 -0.039 0.000 1.239 151 L HN 0.451 nan 8.230 nan 0.000 0.406 152 V N 3.119 123.129 119.914 0.161 0.000 2.407 152 V HA 0.921 5.034 4.120 -0.012 0.000 0.278 152 V C 0.114 176.222 176.094 0.024 0.000 1.037 152 V CA 0.117 62.471 62.300 0.089 0.000 0.900 152 V CB 1.159 33.054 31.823 0.120 0.000 0.983 152 V HN 0.878 nan 8.190 nan 0.000 0.459 153 A N 5.107 127.911 122.820 -0.027 0.000 2.305 153 A HA 0.779 5.091 4.320 -0.012 0.000 0.322 153 A C -0.225 177.327 177.584 -0.053 0.000 1.187 153 A CA -0.711 51.291 52.037 -0.058 0.000 0.825 153 A CB 1.136 20.061 19.000 -0.124 0.000 1.164 153 A HN 0.950 nan 8.150 nan 0.000 0.498 154 Q N 0.762 120.535 119.800 -0.045 0.000 2.337 154 Q HA 0.437 4.769 4.340 -0.012 0.000 0.270 154 Q C -1.503 174.479 176.000 -0.031 0.000 1.043 154 Q CA -0.412 55.370 55.803 -0.035 0.000 0.794 154 Q CB 2.222 30.944 28.738 -0.026 0.000 1.281 154 Q HN 0.739 nan 8.270 nan 0.000 0.446 155 E N 1.382 121.567 120.200 -0.025 0.000 2.751 155 E HA 0.332 4.675 4.350 -0.012 0.000 0.219 155 E C 0.449 177.046 176.600 -0.004 0.000 1.060 155 E CA 0.245 56.640 56.400 -0.009 0.000 0.893 155 E CB 0.930 30.629 29.700 -0.002 0.000 1.300 155 E HN 0.899 nan 8.360 nan 0.000 0.433 156 G N 2.642 111.439 108.800 -0.005 0.000 2.815 156 G HA2 -0.494 3.459 3.960 -0.012 0.000 0.326 156 G HA3 -0.494 3.459 3.960 -0.012 0.000 0.326 156 G C 1.312 176.207 174.900 -0.008 0.000 1.191 156 G CA 0.735 45.833 45.100 -0.004 0.000 0.965 156 G HN 0.529 nan 8.290 nan 0.000 0.564 157 E N 1.179 121.376 120.200 -0.006 0.000 2.086 157 E HA 0.171 4.514 4.350 -0.012 0.000 0.190 157 E C 1.605 178.199 176.600 -0.010 0.000 0.975 157 E CA 1.207 57.602 56.400 -0.008 0.000 0.813 157 E CB -0.611 29.086 29.700 -0.004 0.000 0.768 157 E HN 0.481 nan 8.360 nan 0.000 0.457 158 S N 0.786 116.481 115.700 -0.009 0.000 2.584 158 S HA 0.330 4.793 4.470 -0.012 0.000 0.270 158 S C 0.146 174.734 174.600 -0.020 0.000 1.346 158 S CA 0.181 58.374 58.200 -0.012 0.000 1.018 158 S CB 0.699 63.893 63.200 -0.009 0.000 0.899 158 S HN 0.492 nan 8.310 nan 0.000 0.542 159 S N 1.664 117.350 115.700 -0.023 0.000 2.586 159 S HA 0.378 4.840 4.470 -0.012 0.000 0.296 159 S C -1.664 172.921 174.600 -0.025 0.000 1.120 159 S CA -1.108 57.075 58.200 -0.028 0.000 0.927 159 S CB 1.114 64.297 63.200 -0.028 0.000 1.114 159 S HN 0.628 nan 8.310 nan 0.000 0.453 160 Q N 2.641 122.421 119.800 -0.034 0.000 2.387 160 Q HA 0.521 4.854 4.340 -0.012 0.000 0.273 160 Q C -1.113 174.872 176.000 -0.025 0.000 1.089 160 Q CA -0.792 54.992 55.803 -0.031 0.000 0.824 160 Q CB 1.795 30.505 28.738 -0.047 0.000 1.367 160 Q HN 0.873 nan 8.270 nan 0.000 0.443 161 Q N 2.350 122.141 119.800 -0.016 0.000 2.340 161 Q HA 0.491 4.824 4.340 -0.012 0.000 0.259 161 Q C -1.207 174.736 176.000 -0.096 0.000 0.964 161 Q CA -0.409 55.385 55.803 -0.016 0.000 0.900 161 Q CB 0.878 29.637 28.738 0.036 0.000 1.228 161 Q HN 0.659 nan 8.270 nan 0.000 0.449 162 L N 4.018 125.159 121.223 -0.137 0.000 2.289 162 L HA 0.366 4.698 4.340 -0.012 0.000 0.285 162 L C 0.413 177.061 176.870 -0.370 0.000 1.049 162 L CA -0.792 53.904 54.840 -0.239 0.000 0.804 162 L CB 0.957 42.883 42.059 -0.223 0.000 1.195 162 L HN 0.719 nan 8.230 nan 0.000 0.428 163 N N 1.129 119.464 118.700 -0.608 0.000 2.530 163 N HA -0.017 4.716 4.740 -0.012 0.000 0.216 163 N C 0.045 175.009 175.510 -0.909 0.000 1.031 163 N CA 0.199 52.660 53.050 -0.982 0.000 1.063 163 N CB -0.029 37.507 38.487 -1.585 0.000 1.346 163 N HN 0.661 nan 8.380 nan 0.000 0.515 164 D N 0.183 119.901 120.400 -1.136 0.000 2.423 164 D HA -0.000 4.632 4.640 -0.012 0.000 0.238 164 D C 1.366 177.407 176.300 -0.431 0.000 1.142 164 D CA 0.181 53.776 54.000 -0.675 0.000 0.884 164 D CB 0.938 41.269 40.800 -0.780 0.000 1.199 164 D HN 0.192 nan 8.370 nan 0.000 0.438 165 S N 1.141 116.705 115.700 -0.226 0.000 2.382 165 S HA -0.172 4.291 4.470 -0.012 0.000 0.228 165 S C 1.757 176.259 174.600 -0.164 0.000 1.027 165 S CA 1.339 59.463 58.200 -0.127 0.000 0.991 165 S CB -0.171 63.065 63.200 0.061 0.000 0.823 165 S HN 0.380 nan 8.310 nan 0.000 0.469 166 S N 0.949 116.551 115.700 -0.164 0.000 2.414 166 S HA 0.114 4.576 4.470 -0.012 0.000 0.227 166 S C 1.862 176.249 174.600 -0.355 0.000 1.022 166 S CA 0.862 58.961 58.200 -0.167 0.000 0.958 166 S CB -0.309 62.828 63.200 -0.106 0.000 0.797 166 S HN 0.426 nan 8.310 nan 0.000 0.493 167 V N 2.208 121.841 119.914 -0.467 0.000 2.427 167 V HA -0.109 4.003 4.120 -0.012 0.000 0.248 167 V C 2.022 177.764 176.094 -0.586 0.000 1.051 167 V CA 1.302 63.224 62.300 -0.630 0.000 1.048 167 V CB -0.628 30.773 31.823 -0.703 0.000 0.666 167 V HN 0.446 nan 8.190 nan 0.000 0.456 168 I N -0.265 120.023 120.570 -0.469 0.000 2.142 168 I HA -0.263 3.899 4.170 -0.012 0.000 0.240 168 I C 2.314 178.152 176.117 -0.465 0.000 1.078 168 I CA 1.883 62.949 61.300 -0.390 0.000 1.343 168 I CB -0.331 37.488 38.000 -0.302 0.000 1.046 168 I HN 0.219 nan 8.210 nan 0.000 0.405 169 I N 0.135 120.376 120.570 -0.547 0.000 2.208 169 I HA -0.288 3.875 4.170 -0.012 0.000 0.245 169 I C 2.590 178.251 176.117 -0.760 0.000 1.097 169 I CA 1.395 62.145 61.300 -0.917 0.000 1.363 169 I CB -0.322 37.273 38.000 -0.674 0.000 1.051 169 I HN 0.168 nan 8.210 nan 0.000 0.413 170 S N 0.551 115.941 115.700 -0.516 0.000 2.383 170 S HA -0.074 4.388 4.470 -0.012 0.000 0.227 170 S C 2.194 176.619 174.600 -0.292 0.000 1.026 170 S CA 1.116 59.087 58.200 -0.382 0.000 0.981 170 S CB -0.249 62.668 63.200 -0.473 0.000 0.818 170 S HN 0.524 nan 8.310 nan 0.000 0.472 171 A N 1.901 124.480 122.820 -0.401 0.000 1.835 171 A HA -0.022 4.291 4.320 -0.012 0.000 0.215 171 A C 2.022 179.608 177.584 0.004 0.000 1.199 171 A CA 1.197 53.173 52.037 -0.101 0.000 0.615 171 A CB -0.949 17.959 19.000 -0.153 0.000 0.838 171 A HN 0.357 nan 8.150 nan 0.000 0.444 172 L N -0.064 121.104 121.223 -0.092 0.000 2.043 172 L HA -0.202 4.131 4.340 -0.012 0.000 0.212 172 L C 2.418 179.422 176.870 0.225 0.000 1.075 172 L CA 2.510 57.392 54.840 0.070 0.000 0.752 172 L CB -0.971 41.139 42.059 0.084 0.000 0.891 172 L HN 0.506 nan 8.230 nan 0.000 0.432 173 K N -0.390 120.055 120.400 0.074 0.000 2.026 173 K HA -0.154 4.158 4.320 -0.012 0.000 0.208 173 K C 2.163 178.841 176.600 0.130 0.000 1.048 173 K CA 2.143 58.523 56.287 0.154 0.000 0.929 173 K CB -0.760 31.764 32.500 0.040 0.000 0.713 173 K HN 0.490 nan 8.250 nan 0.000 0.439 174 T N -1.775 112.855 114.554 0.127 0.000 2.881 174 T HA -0.185 4.157 4.350 -0.012 0.000 0.270 174 T C 1.971 176.763 174.700 0.152 0.000 1.068 174 T CA 1.196 63.379 62.100 0.138 0.000 1.131 174 T CB -0.679 68.310 68.868 0.201 0.000 0.871 174 T HN 0.335 nan 8.240 nan 0.000 0.479 175 Y N 1.979 122.327 120.300 0.080 0.000 2.181 175 Y HA 0.121 4.664 4.550 -0.012 0.000 0.288 175 Y C 2.014 177.950 175.900 0.060 0.000 1.146 175 Y CA 1.071 59.213 58.100 0.070 0.000 1.164 175 Y CB -0.453 38.043 38.460 0.059 0.000 0.982 175 Y HN 0.193 nan 8.280 nan 0.000 0.515 176 L N -0.301 120.941 121.223 0.031 0.000 2.201 176 L HA -0.129 4.204 4.340 -0.012 0.000 0.212 176 L C 2.425 179.237 176.870 -0.096 0.000 1.105 176 L CA 1.225 56.027 54.840 -0.063 0.000 0.775 176 L CB -0.583 41.531 42.059 0.092 0.000 0.913 176 L HN 0.401 nan 8.230 nan 0.000 0.440 177 V N -3.795 116.090 119.914 -0.050 0.000 3.085 177 V HA 0.024 4.137 4.120 -0.012 0.000 0.245 177 V C 2.236 178.296 176.094 -0.057 0.000 1.114 177 V CA 1.154 63.428 62.300 -0.044 0.000 1.108 177 V CB 0.520 32.332 31.823 -0.019 0.000 0.798 177 V HN 0.411 nan 8.190 nan 0.000 0.471 178 S N -0.107 115.561 115.700 -0.053 0.000 2.486 178 S HA 0.323 4.786 4.470 -0.012 0.000 0.220 178 S C 2.014 176.568 174.600 -0.076 0.000 1.011 178 S CA 1.170 59.352 58.200 -0.031 0.000 0.921 178 S CB 0.237 63.455 63.200 0.031 0.000 0.785 178 S HN 1.871 nan 8.310 nan 0.000 0.517 179 G N 1.223 109.902 108.800 -0.202 0.000 2.257 179 G HA2 -0.403 3.550 3.960 -0.012 0.000 0.267 179 G HA3 -0.403 3.550 3.960 -0.012 0.000 0.267 179 G C 0.039 174.878 174.900 -0.101 0.000 0.984 179 G CA 0.571 45.513 45.100 -0.264 0.000 0.626 179 G HN 0.926 nan 8.290 nan 0.000 0.540 180 Q N 2.128 121.934 119.800 0.009 0.000 2.304 180 Q HA 0.300 4.633 4.340 -0.012 0.000 0.301 180 Q C -1.748 174.369 176.000 0.195 0.000 1.063 180 Q CA -0.579 55.288 55.803 0.106 0.000 0.947 180 Q CB 0.441 29.268 28.738 0.148 0.000 1.201 180 Q HN 0.343 nan 8.270 nan 0.000 0.389 181 P HA -0.133 nan 4.420 nan 0.000 0.260 181 P C 0.286 177.675 177.300 0.148 0.000 1.185 181 P CA 0.080 63.282 63.100 0.171 0.000 0.763 181 P CB 0.651 32.408 31.700 0.095 0.000 0.776 182 L N 4.682 125.987 121.223 0.137 0.000 2.129 182 L HA -0.213 4.120 4.340 -0.012 0.000 0.212 182 L C 2.399 179.255 176.870 -0.023 0.000 1.087 182 L CA 1.945 56.794 54.840 0.015 0.000 0.757 182 L CB -1.041 40.896 42.059 -0.203 0.000 0.896 182 L HN 0.489 nan 8.230 nan 0.000 0.434 183 E N -1.432 118.754 120.200 -0.023 0.000 2.268 183 E HA -0.231 4.111 4.350 -0.012 0.000 0.195 183 E C 1.519 178.075 176.600 -0.073 0.000 0.995 183 E CA 1.423 57.799 56.400 -0.041 0.000 0.836 183 E CB -0.288 29.397 29.700 -0.025 0.000 0.763 183 E HN 0.672 nan 8.360 nan 0.000 0.491 184 E N 0.657 120.809 120.200 -0.081 0.000 2.216 184 E HA 0.068 4.411 4.350 -0.012 0.000 0.192 184 E C 2.183 178.520 176.600 -0.438 0.000 0.973 184 E CA 0.256 56.543 56.400 -0.189 0.000 0.851 184 E CB 0.107 29.760 29.700 -0.079 0.000 0.804 184 E HN 0.304 nan 8.360 nan 0.000 0.477 185 I N 2.261 122.705 120.570 -0.210 0.000 2.252 185 I HA -0.209 3.953 4.170 -0.012 0.000 0.245 185 I C 2.647 178.706 176.117 -0.098 0.000 1.102 185 I CA 0.990 62.202 61.300 -0.146 0.000 1.385 185 I CB -0.490 37.612 38.000 0.171 0.000 1.064 185 I HN 0.176 nan 8.210 nan 0.000 0.414 186 I N -1.918 118.638 120.570 -0.023 0.000 2.850 186 I HA -0.170 3.993 4.170 -0.012 0.000 0.266 186 I C 2.201 178.321 176.117 0.006 0.000 1.257 186 I CA 1.198 62.546 61.300 0.080 0.000 1.465 186 I CB -0.768 37.237 38.000 0.007 0.000 1.091 186 I HN 0.067 nan 8.210 nan 0.000 0.467 187 T N 0.599 115.021 114.554 -0.220 0.000 2.951 187 T HA -0.020 4.323 4.350 -0.012 0.000 0.268 187 T C 1.289 175.869 174.700 -0.199 0.000 1.073 187 T CA 1.221 63.174 62.100 -0.244 0.000 1.134 187 T CB -0.338 68.310 68.868 -0.366 0.000 0.884 187 T HN 0.591 nan 8.240 nan 0.000 0.479 188 Y N -0.790 119.440 120.300 -0.117 0.000 2.502 188 Y HA 0.179 4.721 4.550 -0.012 0.000 0.295 188 Y C -0.028 175.564 175.900 -0.513 0.000 1.193 188 Y CA -0.329 57.581 58.100 -0.317 0.000 1.295 188 Y CB 0.034 38.231 38.460 -0.439 0.000 1.059 188 Y HN 0.249 nan 8.280 nan 0.000 0.514 189 Y N 0.839 121.240 120.300 0.168 0.000 2.473 189 Y HA 0.268 4.811 4.550 -0.012 0.000 0.345 189 Y C -2.332 173.690 175.900 0.204 0.000 0.932 189 Y CA -2.990 55.212 58.100 0.169 0.000 1.124 189 Y CB 0.153 38.678 38.460 0.108 0.000 1.162 189 Y HN -0.055 nan 8.280 nan 0.000 0.629 190 P HA -0.008 nan 4.420 nan 0.000 0.265 190 P C -0.103 177.232 177.300 0.059 0.000 1.187 190 P CA 0.286 63.461 63.100 0.126 0.000 0.766 190 P CB 1.238 32.972 31.700 0.057 0.000 0.820 191 A N 5.062 127.846 122.820 -0.060 0.000 2.350 191 A HA 0.395 4.708 4.320 -0.012 0.000 0.293 191 A C 0.548 177.957 177.584 -0.292 0.000 1.231 191 A CA -0.501 51.267 52.037 -0.448 0.000 0.883 191 A CB -0.494 18.316 19.000 -0.317 0.000 1.133 191 A HN 0.508 nan 8.150 nan 0.000 0.533 192 M N 4.837 124.242 119.600 -0.324 0.000 2.080 192 M HA 0.210 4.682 4.480 -0.012 0.000 0.350 192 M C 0.472 176.672 176.300 -0.167 0.000 1.143 192 M CA -0.565 54.629 55.300 -0.177 0.000 1.064 192 M CB 0.916 33.447 32.600 -0.114 0.000 1.429 192 M HN 0.704 nan 8.290 nan 0.000 0.418 193 K N 3.261 123.585 120.400 -0.125 0.000 2.154 193 K HA 0.813 5.125 4.320 -0.012 0.000 0.264 193 K C -1.223 175.336 176.600 -0.068 0.000 1.008 193 K CA -0.080 56.149 56.287 -0.097 0.000 0.937 193 K CB 1.327 33.782 32.500 -0.076 0.000 1.002 193 K HN 0.741 nan 8.250 nan 0.000 0.469 194 A N 2.278 125.064 122.820 -0.057 0.000 2.594 194 A HA 0.377 4.690 4.320 -0.012 0.000 0.296 194 A C -1.548 176.015 177.584 -0.035 0.000 1.056 194 A CA -0.819 51.193 52.037 -0.041 0.000 0.693 194 A CB 1.233 20.211 19.000 -0.037 0.000 1.278 194 A HN 0.347 nan 8.150 nan 0.000 0.408 195 V N 2.834 122.731 119.914 -0.028 0.000 2.432 195 V HA 0.185 4.298 4.120 -0.012 0.000 0.271 195 V C 1.033 177.115 176.094 -0.020 0.000 1.046 195 V CA -0.335 61.950 62.300 -0.025 0.000 0.945 195 V CB 0.855 32.665 31.823 -0.022 0.000 0.992 195 V HN 0.956 nan 8.190 nan 0.000 0.471 196 N N 3.141 121.829 118.700 -0.020 0.000 2.265 196 N HA -0.084 4.648 4.740 -0.012 0.000 0.231 196 N C 0.410 175.912 175.510 -0.013 0.000 1.266 196 N CA -0.127 52.914 53.050 -0.015 0.000 0.862 196 N CB 0.578 39.056 38.487 -0.016 0.000 1.100 196 N HN 0.688 nan 8.380 nan 0.000 0.439 197 D N 0.141 120.535 120.400 -0.011 0.000 2.371 197 D HA -0.090 4.543 4.640 -0.012 0.000 0.221 197 D C 0.618 176.911 176.300 -0.012 0.000 0.986 197 D CA 0.803 54.797 54.000 -0.010 0.000 0.899 197 D CB 0.219 41.014 40.800 -0.008 0.000 0.902 197 D HN 0.476 nan 8.370 nan 0.000 0.530 198 Q N -0.774 119.018 119.800 -0.013 0.000 2.247 198 Q HA 0.273 4.606 4.340 -0.012 0.000 0.211 198 Q C 1.323 177.314 176.000 -0.015 0.000 0.861 198 Q CA 0.445 56.239 55.803 -0.014 0.000 0.949 198 Q CB 0.846 29.575 28.738 -0.016 0.000 1.115 198 Q HN 0.219 nan 8.270 nan 0.000 0.507 199 G N 1.683 110.474 108.800 -0.015 0.000 2.141 199 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.242 199 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.242 199 G C 0.019 174.907 174.900 -0.019 0.000 0.982 199 G CA 0.324 45.414 45.100 -0.017 0.000 0.662 199 G HN 0.284 nan 8.290 nan 0.000 0.527 200 K N 0.848 121.236 120.400 -0.020 0.000 2.183 200 K HA 0.416 4.729 4.320 -0.012 0.000 0.274 200 K C -0.050 176.533 176.600 -0.028 0.000 1.009 200 K CA -0.705 55.568 56.287 -0.024 0.000 0.888 200 K CB 0.558 33.044 32.500 -0.023 0.000 1.078 200 K HN 0.044 nan 8.250 nan 0.000 0.459 201 E N 3.176 123.356 120.200 -0.033 0.000 2.328 201 E HA 0.040 4.383 4.350 -0.012 0.000 0.265 201 E C -0.665 175.907 176.600 -0.047 0.000 1.057 201 E CA 0.022 56.398 56.400 -0.040 0.000 0.916 201 E CB 0.851 30.525 29.700 -0.042 0.000 0.993 201 E HN 0.436 nan 8.360 nan 0.000 0.446 202 V N 1.304 121.189 119.914 -0.048 0.000 2.735 202 V HA 0.631 4.744 4.120 -0.012 0.000 0.310 202 V C -0.163 175.886 176.094 -0.075 0.000 1.061 202 V CA -0.748 61.521 62.300 -0.053 0.000 0.913 202 V CB 2.187 33.990 31.823 -0.034 0.000 1.005 202 V HN 0.414 nan 8.190 nan 0.000 0.428 203 T N 3.586 118.085 114.554 -0.092 0.000 2.792 203 T HA 0.664 5.007 4.350 -0.012 0.000 0.280 203 T C -0.699 173.892 174.700 -0.182 0.000 0.990 203 T CA -0.111 61.888 62.100 -0.169 0.000 0.960 203 T CB 1.411 70.163 68.868 -0.193 0.000 0.939 203 T HN 1.022 nan 8.240 nan 0.000 0.439 204 E N 1.781 121.839 120.200 -0.237 0.000 2.277 204 E HA 0.591 4.934 4.350 -0.012 0.000 0.266 204 E C -1.671 174.747 176.600 -0.303 0.000 0.901 204 E CA -0.998 55.319 56.400 -0.137 0.000 0.782 204 E CB 0.859 30.539 29.700 -0.033 0.000 1.228 204 E HN 0.416 nan 8.360 nan 0.000 0.424 205 F N 1.931 121.883 119.950 0.003 0.000 2.385 205 F HA 0.502 5.021 4.527 -0.013 0.000 0.360 205 F C 1.099 176.920 175.800 0.034 0.000 1.122 205 F CA -0.424 57.585 58.000 0.015 0.000 1.090 205 F CB 1.747 40.736 39.000 -0.018 0.000 1.150 205 F HN 0.537 nan 8.300 nan 0.000 0.472 206 G N 2.512 111.413 108.800 0.169 0.000 2.491 206 G HA2 0.076 4.028 3.960 -0.012 0.000 0.238 206 G HA3 0.076 4.028 3.960 -0.012 0.000 0.238 206 G C 0.582 175.630 174.900 0.246 0.000 1.277 206 G CA -0.400 44.789 45.100 0.149 0.000 0.851 206 G HN 0.854 nan 8.290 nan 0.000 0.573 207 N N -0.220 118.602 118.700 0.204 0.000 2.765 207 N HA -0.271 4.462 4.740 -0.012 0.000 0.248 207 N C 1.759 177.548 175.510 0.466 0.000 1.063 207 N CA 1.442 54.673 53.050 0.302 0.000 0.862 207 N CB -0.781 37.839 38.487 0.221 0.000 1.145 207 N HN 0.985 nan 8.380 nan 0.000 0.581 208 K N 0.204 120.759 120.400 0.258 0.000 2.207 208 K HA -0.230 4.082 4.320 -0.012 0.000 0.208 208 K C 0.846 177.337 176.600 -0.182 0.000 1.046 208 K CA 2.010 58.256 56.287 -0.069 0.000 0.929 208 K CB -0.477 31.823 32.500 -0.334 0.000 0.720 208 K HN 0.519 nan 8.250 nan 0.000 0.463 209 Y N -0.952 119.510 120.300 0.269 0.000 2.658 209 Y HA 0.219 4.762 4.550 -0.013 0.000 0.276 209 Y C -0.051 176.071 175.900 0.369 0.000 1.167 209 Y CA -1.275 56.974 58.100 0.249 0.000 1.230 209 Y CB 0.357 38.956 38.460 0.232 0.000 1.144 209 Y HN 0.180 nan 8.280 nan 0.000 0.529 210 W N 2.365 123.860 121.300 0.326 0.000 2.538 210 W HA 0.459 5.111 4.660 -0.013 0.000 0.322 210 W C -1.723 175.005 176.519 0.349 0.000 1.028 210 W CA -1.203 56.315 57.345 0.288 0.000 1.228 210 W CB 1.148 30.735 29.460 0.212 0.000 1.356 210 W HN -0.188 nan 8.180 nan 0.000 0.452 211 L N 6.910 127.967 121.223 -0.276 0.000 2.360 211 L HA 0.094 4.427 4.340 -0.012 0.000 0.276 211 L C 0.691 177.473 176.870 -0.147 0.000 1.121 211 L CA -0.318 54.475 54.840 -0.079 0.000 0.845 211 L CB 0.842 42.871 42.059 -0.050 0.000 1.143 211 L HN 0.343 nan 8.230 nan 0.000 0.452 212 M N 4.843 124.522 119.600 0.132 0.000 3.442 212 M HA 0.186 4.659 4.480 -0.012 0.000 0.232 212 M C -0.886 175.453 176.300 0.066 0.000 1.508 212 M CA 0.211 55.573 55.300 0.104 0.000 1.647 212 M CB -0.667 32.015 32.600 0.137 0.000 1.126 212 M HN 0.245 nan 8.290 nan 0.000 0.557 213 L N 1.210 122.450 121.223 0.028 0.000 2.322 213 L HA 0.573 4.906 4.340 -0.012 0.000 0.269 213 L C 0.388 177.294 176.870 0.060 0.000 1.012 213 L CA -0.570 54.293 54.840 0.038 0.000 0.815 213 L CB 1.686 43.758 42.059 0.022 0.000 1.295 213 L HN 0.590 nan 8.230 nan 0.000 0.438 214 N N -0.485 118.246 118.700 0.052 0.000 2.478 214 N HA 0.233 4.965 4.740 -0.012 0.000 0.275 214 N C 0.002 175.551 175.510 0.064 0.000 1.221 214 N CA -0.607 52.477 53.050 0.056 0.000 0.979 214 N CB 1.319 39.830 38.487 0.039 0.000 1.202 214 N HN 0.505 nan 8.380 nan 0.000 0.564 215 E N 0.790 121.029 120.200 0.064 0.000 2.055 215 E HA -0.260 4.083 4.350 -0.012 0.000 0.209 215 E C 1.494 178.128 176.600 0.057 0.000 1.036 215 E CA 1.693 58.133 56.400 0.067 0.000 0.849 215 E CB -0.123 29.610 29.700 0.055 0.000 0.767 215 E HN 0.481 nan 8.360 nan 0.000 0.461 216 K N 0.855 121.280 120.400 0.042 0.000 2.000 216 K HA -0.212 4.101 4.320 -0.012 0.000 0.218 216 K C 2.179 178.797 176.600 0.029 0.000 1.053 216 K CA 1.845 58.151 56.287 0.032 0.000 0.946 216 K CB -0.629 31.884 32.500 0.022 0.000 0.723 216 K HN 0.255 nan 8.250 nan 0.000 0.446 217 E N 0.287 120.502 120.200 0.024 0.000 2.086 217 E HA -0.255 4.088 4.350 -0.012 0.000 0.205 217 E C 2.021 178.627 176.600 0.011 0.000 1.027 217 E CA 1.726 58.132 56.400 0.010 0.000 0.830 217 E CB -0.250 29.457 29.700 0.013 0.000 0.751 217 E HN 0.399 nan 8.360 nan 0.000 0.456 218 A N 1.148 124.002 122.820 0.056 0.000 1.873 218 A HA -0.322 3.991 4.320 -0.012 0.000 0.218 218 A C 2.094 179.750 177.584 0.121 0.000 1.193 218 A CA 1.987 54.103 52.037 0.132 0.000 0.629 218 A CB -0.717 18.395 19.000 0.187 0.000 0.826 218 A HN 0.250 nan 8.150 nan 0.000 0.447 219 Q N -1.083 118.774 119.800 0.094 0.000 2.181 219 Q HA -0.270 4.062 4.340 -0.012 0.000 0.205 219 Q C 2.251 178.274 176.000 0.038 0.000 0.980 219 Q CA 1.689 57.540 55.803 0.079 0.000 0.862 219 Q CB -0.192 28.582 28.738 0.060 0.000 0.905 219 Q HN 0.887 nan 8.270 nan 0.000 0.429 220 Q N 0.508 120.312 119.800 0.006 0.000 2.230 220 Q HA -0.113 4.219 4.340 -0.012 0.000 0.202 220 Q C 1.832 177.791 176.000 -0.068 0.000 0.963 220 Q CA 1.495 57.285 55.803 -0.021 0.000 0.866 220 Q CB 0.316 29.040 28.738 -0.023 0.000 0.931 220 Q HN 0.399 nan 8.270 nan 0.000 0.452 221 V N -2.844 116.975 119.914 -0.158 0.000 3.621 221 V HA 0.139 4.251 4.120 -0.012 0.000 0.263 221 V C 0.687 176.516 176.094 -0.441 0.000 1.272 221 V CA 0.205 62.304 62.300 -0.335 0.000 1.080 221 V CB -0.137 31.373 31.823 -0.522 0.000 0.816 221 V HN 0.289 nan 8.190 nan 0.000 0.451 222 Y N 0.141 120.461 120.300 0.032 0.000 2.701 222 Y HA 0.491 5.034 4.550 -0.012 0.000 0.275 222 Y C 1.629 177.554 175.900 0.041 0.000 1.133 222 Y CA 0.233 58.356 58.100 0.038 0.000 1.241 222 Y CB -0.326 38.150 38.460 0.027 0.000 1.389 222 Y HN 0.167 nan 8.280 nan 0.000 0.486 223 S N 0.707 116.521 115.700 0.191 0.000 3.310 223 S HA 0.075 4.538 4.470 -0.012 0.000 0.381 223 S C -0.037 174.639 174.600 0.128 0.000 0.908 223 S CA 1.023 59.297 58.200 0.123 0.000 1.333 223 S CB -1.408 61.841 63.200 0.081 0.000 0.931 223 S HN 1.318 nan 8.310 nan 0.000 0.570 224 G N 3.697 112.575 108.800 0.131 0.000 2.308 224 G HA2 0.185 4.137 3.960 -0.012 0.000 0.182 224 G HA3 0.185 4.137 3.960 -0.012 0.000 0.182 224 G C 0.186 175.136 174.900 0.084 0.000 1.488 224 G CA 0.146 45.306 45.100 0.099 0.000 1.144 224 G HN 0.536 nan 8.290 nan 0.000 0.608 225 K N 1.571 122.012 120.400 0.068 0.000 2.059 225 K HA -0.191 4.122 4.320 -0.012 0.000 0.212 225 K C 1.413 178.029 176.600 0.028 0.000 1.050 225 K CA 2.023 58.341 56.287 0.052 0.000 0.927 225 K CB -0.185 32.353 32.500 0.063 0.000 0.714 225 K HN 0.625 nan 8.250 nan 0.000 0.447 226 E N 0.770 120.993 120.200 0.038 0.000 2.204 226 E HA -0.038 4.304 4.350 -0.012 0.000 0.194 226 E C 2.080 178.698 176.600 0.031 0.000 0.989 226 E CA 0.879 57.301 56.400 0.038 0.000 0.824 226 E CB -0.142 29.583 29.700 0.042 0.000 0.756 226 E HN 0.515 nan 8.360 nan 0.000 0.477 227 A N 1.631 124.470 122.820 0.032 0.000 2.019 227 A HA -0.188 4.125 4.320 -0.012 0.000 0.219 227 A C 2.101 179.650 177.584 -0.058 0.000 1.164 227 A CA 1.261 53.332 52.037 0.056 0.000 0.644 227 A CB -0.379 18.700 19.000 0.132 0.000 0.805 227 A HN 0.065 nan 8.150 nan 0.000 0.449 228 R N -0.264 120.054 120.500 -0.303 0.000 2.062 228 R HA -0.102 4.231 4.340 -0.012 0.000 0.226 228 R C 2.314 178.460 176.300 -0.257 0.000 1.125 228 R CA 1.959 57.579 56.100 -0.800 0.000 0.966 228 R CB -0.458 29.248 30.300 -0.990 0.000 0.861 228 R HN 0.608 nan 8.270 nan 0.000 0.433 229 T N -1.839 112.708 114.554 -0.012 0.000 2.995 229 T HA -0.065 4.278 4.350 -0.012 0.000 0.269 229 T C 1.630 176.397 174.700 0.112 0.000 1.091 229 T CA 1.022 63.202 62.100 0.134 0.000 1.128 229 T CB -0.014 68.929 68.868 0.126 0.000 0.891 229 T HN 0.357 nan 8.240 nan 0.000 0.492 230 E N 1.831 122.093 120.200 0.103 0.000 2.028 230 E HA -0.211 4.131 4.350 -0.012 0.000 0.191 230 E C 2.293 179.075 176.600 0.304 0.000 0.988 230 E CA 1.543 58.064 56.400 0.202 0.000 0.799 230 E CB -0.078 29.743 29.700 0.203 0.000 0.755 230 E HN 0.899 nan 8.360 nan 0.000 0.447 231 E N 0.567 120.916 120.200 0.249 0.000 2.110 231 E HA -0.251 4.092 4.350 -0.012 0.000 0.193 231 E C 2.247 178.999 176.600 0.253 0.000 0.988 231 E CA 1.345 57.931 56.400 0.310 0.000 0.804 231 E CB -0.509 29.371 29.700 0.300 0.000 0.745 231 E HN 0.286 nan 8.360 nan 0.000 0.458 232 M N 1.308 121.023 119.600 0.192 0.000 2.080 232 M HA -0.238 4.235 4.480 -0.012 0.000 0.260 232 M C 2.296 178.616 176.300 0.033 0.000 1.068 232 M CA 2.346 57.751 55.300 0.176 0.000 1.109 232 M CB -0.043 32.729 32.600 0.286 0.000 1.342 232 M HN 0.073 nan 8.290 nan 0.000 0.405 233 K N -0.242 120.181 120.400 0.040 0.000 2.057 233 K HA -0.189 4.124 4.320 -0.012 0.000 0.207 233 K C 1.257 177.754 176.600 -0.172 0.000 1.049 233 K CA 2.158 58.377 56.287 -0.114 0.000 0.931 233 K CB -0.957 31.425 32.500 -0.197 0.000 0.714 233 K HN 0.614 nan 8.250 nan 0.000 0.440 234 W N 0.408 121.762 121.300 0.090 0.000 2.658 234 W HA 0.224 4.877 4.660 -0.013 0.000 0.263 234 W C 2.304 178.924 176.519 0.169 0.000 1.274 234 W CA 0.320 57.779 57.345 0.190 0.000 1.343 234 W CB 0.020 29.636 29.460 0.261 0.000 1.106 234 W HN 0.050 nan 8.180 nan 0.000 0.615 235 R N 0.581 121.186 120.500 0.175 0.000 2.070 235 R HA -0.187 4.146 4.340 -0.012 0.000 0.233 235 R C 2.396 178.519 176.300 -0.295 0.000 1.137 235 R CA 1.728 57.818 56.100 -0.016 0.000 0.945 235 R CB -0.645 29.607 30.300 -0.080 0.000 0.845 235 R HN 0.048 nan 8.270 nan 0.000 0.430 236 Q N -0.636 118.730 119.800 -0.723 0.000 2.170 236 Q HA -0.222 4.110 4.340 -0.012 0.000 0.203 236 Q C 1.751 177.739 176.000 -0.020 0.000 0.976 236 Q CA 1.735 57.198 55.803 -0.567 0.000 0.858 236 Q CB -0.233 28.260 28.738 -0.409 0.000 0.907 236 Q HN 0.518 nan 8.270 nan 0.000 0.433 237 W N 0.907 122.138 121.300 -0.115 0.000 2.388 237 W HA -0.105 4.548 4.660 -0.011 0.000 0.294 237 W C 2.128 178.709 176.519 0.104 0.000 1.212 237 W CA 2.253 59.605 57.345 0.013 0.000 1.271 237 W CB -0.429 29.017 29.460 -0.024 0.000 1.126 237 W HN 0.201 nan 8.180 nan 0.000 0.535 238 A N 1.068 124.005 122.820 0.195 0.000 1.865 238 A HA -0.278 4.035 4.320 -0.012 0.000 0.217 238 A C 1.425 178.877 177.584 -0.220 0.000 1.191 238 A CA 2.384 54.376 52.037 -0.076 0.000 0.623 238 A CB -1.225 17.821 19.000 0.076 0.000 0.826 238 A HN 0.495 nan 8.150 nan 0.000 0.444 239 D N -2.042 118.325 120.400 -0.054 0.000 2.349 239 D HA 0.100 4.732 4.640 -0.012 0.000 0.214 239 D C 0.379 176.613 176.300 -0.111 0.000 1.063 239 D CA 0.392 54.365 54.000 -0.045 0.000 0.847 239 D CB 0.144 41.087 40.800 0.239 0.000 0.933 239 D HN 0.270 nan 8.370 nan 0.000 0.513 240 D N -1.195 119.153 120.400 -0.086 0.000 2.423 240 D HA 0.067 4.700 4.640 -0.012 0.000 0.208 240 D C 0.651 176.985 176.300 0.057 0.000 1.068 240 D CA 0.199 54.217 54.000 0.031 0.000 0.860 240 D CB 0.378 41.276 40.800 0.164 0.000 0.992 240 D HN 0.390 nan 8.370 nan 0.000 0.504 241 W N 0.056 121.100 121.300 -0.427 0.000 4.654 241 W HA 0.136 4.789 4.660 -0.011 0.000 0.196 241 W C 1.366 177.542 176.519 -0.572 0.000 0.957 241 W CA -0.159 56.930 57.345 -0.426 0.000 2.022 241 W CB -0.281 28.895 29.460 -0.473 0.000 0.791 241 W HN -0.265 nan 8.180 nan 0.000 0.953 242 L N 2.015 122.611 121.223 -1.046 0.000 2.013 242 L HA -0.257 4.076 4.340 -0.012 0.000 0.212 242 L C 2.575 179.020 176.870 -0.710 0.000 1.073 242 L CA 2.497 56.752 54.840 -0.975 0.000 0.753 242 L CB -0.960 40.561 42.059 -0.896 0.000 0.890 242 L HN 0.049 nan 8.230 nan 0.000 0.432 243 V N -2.447 117.090 119.914 -0.629 0.000 2.490 243 V HA -0.275 3.837 4.120 -0.012 0.000 0.250 243 V C 2.270 178.079 176.094 -0.475 0.000 1.061 243 V CA 1.633 63.619 62.300 -0.523 0.000 1.064 243 V CB -1.079 30.432 31.823 -0.520 0.000 0.670 243 V HN 0.493 nan 8.190 nan 0.000 0.461 244 H N 0.166 118.933 119.070 -0.505 0.000 2.567 244 H HA 0.211 4.760 4.556 -0.013 0.000 0.276 244 H C 1.848 176.835 175.328 -0.568 0.000 1.016 244 H CA 1.254 56.946 56.048 -0.595 0.000 1.186 244 H CB -0.119 29.117 29.762 -0.876 0.000 1.351 244 H HN 0.467 nan 8.280 nan 0.000 0.605 245 L N -0.514 120.407 121.223 -0.504 0.000 2.585 245 L HA 0.085 4.418 4.340 -0.012 0.000 0.226 245 L C 1.911 178.632 176.870 -0.249 0.000 1.113 245 L CA 0.069 54.653 54.840 -0.427 0.000 0.876 245 L CB 0.163 41.907 42.059 -0.525 0.000 1.072 245 L HN 0.136 nan 8.230 nan 0.000 0.468 246 I N -0.837 119.605 120.570 -0.213 0.000 2.141 246 I HA -0.216 3.947 4.170 -0.012 0.000 0.236 246 I C 2.563 178.647 176.117 -0.055 0.000 1.071 246 I CA 1.005 62.224 61.300 -0.134 0.000 1.345 246 I CB -0.303 37.614 38.000 -0.139 0.000 1.066 246 I HN 0.097 nan 8.210 nan 0.000 0.406 247 S N 1.545 117.262 115.700 0.027 0.000 2.369 247 S HA -0.131 4.332 4.470 -0.012 0.000 0.225 247 S C -0.414 174.309 174.600 0.205 0.000 1.043 247 S CA 2.074 60.410 58.200 0.226 0.000 1.074 247 S CB -1.630 61.703 63.200 0.223 0.000 0.962 247 S HN 0.371 nan 8.310 nan 0.000 0.433 248 P HA -0.103 nan 4.420 nan 0.000 0.221 248 P C 0.806 178.119 177.300 0.021 0.000 1.145 248 P CA 1.072 64.198 63.100 0.044 0.000 0.795 248 P CB -0.095 31.600 31.700 -0.008 0.000 0.775 249 N N -0.205 118.480 118.700 -0.024 0.000 2.305 249 N HA -0.035 4.698 4.740 -0.012 0.000 0.179 249 N C 1.653 177.127 175.510 -0.060 0.000 1.019 249 N CA 1.229 54.245 53.050 -0.058 0.000 0.869 249 N CB -0.063 38.363 38.487 -0.102 0.000 1.000 249 N HN 0.088 nan 8.380 nan 0.000 0.431 250 V N -2.000 117.844 119.914 -0.117 0.000 3.623 250 V HA 0.129 4.241 4.120 -0.012 0.000 0.271 250 V C 0.234 176.107 176.094 -0.369 0.000 1.248 250 V CA 0.764 62.910 62.300 -0.256 0.000 1.156 250 V CB -0.831 30.767 31.823 -0.375 0.000 0.870 250 V HN 0.112 nan 8.190 nan 0.000 0.453 251 Y N 0.535 120.877 120.300 0.070 0.000 2.738 251 Y HA 0.377 4.919 4.550 -0.013 0.000 0.249 251 Y C 1.996 177.999 175.900 0.171 0.000 1.157 251 Y CA -0.444 57.737 58.100 0.136 0.000 1.189 251 Y CB 0.183 38.718 38.460 0.124 0.000 1.262 251 Y HN 0.283 nan 8.280 nan 0.000 0.554 252 R N -0.984 119.646 120.500 0.217 0.000 2.235 252 R HA 0.074 4.407 4.340 -0.012 0.000 0.213 252 R C 0.008 176.506 176.300 0.330 0.000 1.059 252 R CA 1.075 57.285 56.100 0.184 0.000 0.997 252 R CB 0.049 30.399 30.300 0.083 0.000 0.884 252 R HN 0.001 nan 8.270 nan 0.000 0.462 253 T N 1.082 115.829 114.554 0.322 0.000 2.916 253 T HA 0.279 4.621 4.350 -0.012 0.000 0.298 253 T C -2.248 172.498 174.700 0.076 0.000 1.031 253 T CA -2.329 59.908 62.100 0.228 0.000 0.993 253 T CB 2.089 71.019 68.868 0.104 0.000 1.045 253 T HN -0.115 nan 8.240 nan 0.000 0.454 254 P HA -0.123 nan 4.420 nan 0.000 0.217 254 P C 1.369 178.621 177.300 -0.080 0.000 1.148 254 P CA 1.442 64.342 63.100 -0.333 0.000 0.828 254 P CB 0.076 31.509 31.700 -0.444 0.000 0.783 255 T N 0.409 114.939 114.554 -0.040 0.000 2.701 255 T HA -0.123 4.219 4.350 -0.012 0.000 0.263 255 T C 1.796 176.508 174.700 0.019 0.000 1.040 255 T CA 1.460 63.559 62.100 -0.003 0.000 1.147 255 T CB -0.572 68.295 68.868 -0.002 0.000 0.865 255 T HN 0.337 nan 8.240 nan 0.000 0.426 256 E N 1.159 121.377 120.200 0.029 0.000 2.085 256 E HA -0.095 4.248 4.350 -0.012 0.000 0.194 256 E C 2.559 179.185 176.600 0.044 0.000 0.994 256 E CA 0.957 57.366 56.400 0.015 0.000 0.801 256 E CB -0.255 29.451 29.700 0.011 0.000 0.743 256 E HN 0.457 nan 8.360 nan 0.000 0.453 257 A N 1.537 124.453 122.820 0.160 0.000 1.873 257 A HA -0.214 4.099 4.320 -0.012 0.000 0.218 257 A C 2.245 179.993 177.584 0.273 0.000 1.193 257 A CA 1.353 53.613 52.037 0.372 0.000 0.629 257 A CB -0.833 18.416 19.000 0.414 0.000 0.826 257 A HN 0.145 nan 8.150 nan 0.000 0.447 258 L N -0.897 120.404 121.223 0.130 0.000 2.017 258 L HA -0.222 4.111 4.340 -0.012 0.000 0.208 258 L C 3.139 180.046 176.870 0.062 0.000 1.073 258 L CA 1.136 56.014 54.840 0.062 0.000 0.745 258 L CB -0.572 41.499 42.059 0.021 0.000 0.894 258 L HN 0.464 nan 8.230 nan 0.000 0.432 259 A N -0.674 122.171 122.820 0.041 0.000 1.908 259 A HA -0.221 4.092 4.320 -0.012 0.000 0.218 259 A C 2.492 180.098 177.584 0.037 0.000 1.181 259 A CA 2.287 54.332 52.037 0.013 0.000 0.627 259 A CB -0.624 18.361 19.000 -0.024 0.000 0.818 259 A HN 0.416 nan 8.150 nan 0.000 0.445 260 S N -1.419 114.298 115.700 0.029 0.000 2.355 260 S HA -0.055 4.407 4.470 -0.012 0.000 0.222 260 S C 1.608 176.268 174.600 0.100 0.000 1.031 260 S CA 1.244 59.457 58.200 0.021 0.000 0.993 260 S CB -0.472 62.532 63.200 -0.326 0.000 0.859 260 S HN 0.534 nan 8.310 nan 0.000 0.453 261 F N 1.921 121.925 119.950 0.090 0.000 2.502 261 F HA -0.022 4.501 4.527 -0.007 0.000 0.298 261 F C 1.944 177.689 175.800 -0.092 0.000 1.111 261 F CA 0.666 58.682 58.000 0.026 0.000 1.445 261 F CB -0.173 38.836 39.000 0.014 0.000 1.081 261 F HN 0.159 nan 8.300 nan 0.000 0.558 262 D N -1.101 119.351 120.400 0.087 0.000 2.103 262 D HA -0.279 4.354 4.640 -0.012 0.000 0.199 262 D C 2.089 178.403 176.300 0.023 0.000 0.978 262 D CA 1.188 55.194 54.000 0.009 0.000 0.829 262 D CB -0.400 40.406 40.800 0.010 0.000 0.981 262 D HN 0.334 nan 8.370 nan 0.000 0.464 263 Y N 0.533 120.780 120.300 -0.088 0.000 2.483 263 Y HA -0.051 4.491 4.550 -0.013 0.000 0.291 263 Y C 1.541 177.373 175.900 -0.114 0.000 1.143 263 Y CA 0.867 58.911 58.100 -0.094 0.000 1.289 263 Y CB -0.100 38.299 38.460 -0.103 0.000 0.983 263 Y HN 0.044 nan 8.280 nan 0.000 0.556 264 I N -1.213 119.179 120.570 -0.297 0.000 2.339 264 I HA -0.161 4.001 4.170 -0.012 0.000 0.245 264 I C 2.360 178.330 176.117 -0.244 0.000 1.096 264 I CA 0.893 61.937 61.300 -0.426 0.000 1.408 264 I CB -1.387 36.193 38.000 -0.699 0.000 1.092 264 I HN 0.102 nan 8.210 nan 0.000 0.423 265 V N 1.086 120.820 119.914 -0.301 0.000 2.295 265 V HA -0.252 3.860 4.120 -0.012 0.000 0.246 265 V C 2.738 178.800 176.094 -0.053 0.000 1.049 265 V CA 1.628 63.727 62.300 -0.335 0.000 1.024 265 V CB -0.689 30.884 31.823 -0.416 0.000 0.648 265 V HN 0.258 nan 8.190 nan 0.000 0.447 266 R N 0.232 120.702 120.500 -0.049 0.000 2.082 266 R HA -0.162 4.171 4.340 -0.012 0.000 0.234 266 R C 2.276 178.587 176.300 0.019 0.000 1.136 266 R CA 1.759 57.864 56.100 0.007 0.000 0.935 266 R CB -0.776 29.541 30.300 0.028 0.000 0.842 266 R HN 0.520 nan 8.270 nan 0.000 0.430 267 E N -0.508 119.672 120.200 -0.034 0.000 2.023 267 E HA -0.038 4.305 4.350 -0.012 0.000 0.196 267 E C 1.070 177.674 176.600 0.007 0.000 1.003 267 E CA 1.564 57.933 56.400 -0.052 0.000 0.809 267 E CB -0.693 28.869 29.700 -0.230 0.000 0.755 267 E HN 0.375 nan 8.360 nan 0.000 0.449 268 G N -0.236 108.591 108.800 0.046 0.000 2.486 268 G HA2 0.052 4.004 3.960 -0.012 0.000 0.272 268 G HA3 0.052 4.004 3.960 -0.012 0.000 0.272 268 G C -0.664 174.336 174.900 0.168 0.000 1.426 268 G CA -0.421 44.753 45.100 0.123 0.000 1.058 268 G HN 0.141 nan 8.290 nan 0.000 0.531 269 K N -0.076 120.377 120.400 0.088 0.000 2.354 269 K HA 0.462 4.775 4.320 -0.012 0.000 0.257 269 K C -1.607 174.938 176.600 -0.092 0.000 1.062 269 K CA -0.338 55.971 56.287 0.037 0.000 0.971 269 K CB 0.102 32.602 32.500 0.000 0.000 1.305 269 K HN 0.202 nan 8.250 nan 0.000 0.449 270 F N 1.105 121.075 119.950 0.032 0.000 2.556 270 F HA 0.372 4.891 4.527 -0.013 0.000 0.314 270 F C 0.915 176.737 175.800 0.036 0.000 1.106 270 F CA -0.689 57.333 58.000 0.036 0.000 0.911 270 F CB 1.909 40.931 39.000 0.037 0.000 1.190 270 F HN 0.529 nan 8.300 nan 0.000 0.448 271 G N 0.735 109.664 108.800 0.215 0.000 2.699 271 G HA2 0.335 4.288 3.960 -0.012 0.000 0.246 271 G HA3 0.335 4.288 3.960 -0.012 0.000 0.246 271 G C 0.899 175.884 174.900 0.142 0.000 1.219 271 G CA 0.034 45.218 45.100 0.140 0.000 0.866 271 G HN 0.943 nan 8.290 nan 0.000 0.572 272 A N 0.113 122.991 122.820 0.096 0.000 1.940 272 A HA -0.035 4.278 4.320 -0.012 0.000 0.219 272 A C 2.478 180.107 177.584 0.075 0.000 1.176 272 A CA 2.197 54.280 52.037 0.077 0.000 0.631 272 A CB -0.650 18.384 19.000 0.058 0.000 0.814 272 A HN 0.965 nan 8.150 nan 0.000 0.446 273 V N 0.954 120.915 119.914 0.079 0.000 2.331 273 V HA -0.162 3.951 4.120 -0.012 0.000 0.242 273 V C 2.278 178.426 176.094 0.090 0.000 1.034 273 V CA 2.151 64.494 62.300 0.073 0.000 1.027 273 V CB -0.563 31.297 31.823 0.062 0.000 0.667 273 V HN 0.857 nan 8.190 nan 0.000 0.457 274 E N -0.188 120.089 120.200 0.128 0.000 2.515 274 E HA -0.000 4.342 4.350 -0.012 0.000 0.201 274 E C 1.757 178.476 176.600 0.199 0.000 1.071 274 E CA 1.066 57.575 56.400 0.181 0.000 0.880 274 E CB -0.326 29.515 29.700 0.234 0.000 0.828 274 E HN 0.603 nan 8.360 nan 0.000 0.540 275 G N 1.292 110.157 108.800 0.108 0.000 2.570 275 G HA2 0.064 4.017 3.960 -0.012 0.000 0.209 275 G HA3 0.064 4.017 3.960 -0.012 0.000 0.209 275 G C 1.700 176.553 174.900 -0.078 0.000 1.168 275 G CA 0.362 45.428 45.100 -0.057 0.000 0.831 275 G HN 0.351 nan 8.290 nan 0.000 0.564 276 A N 0.469 123.294 122.820 0.008 0.000 1.892 276 A HA -0.001 4.312 4.320 -0.012 0.000 0.218 276 A C 2.587 180.224 177.584 0.088 0.000 1.188 276 A CA 2.166 54.236 52.037 0.054 0.000 0.631 276 A CB -0.809 18.241 19.000 0.084 0.000 0.822 276 A HN 0.274 nan 8.150 nan 0.000 0.447 277 V N -0.234 119.719 119.914 0.066 0.000 2.237 277 V HA -0.231 3.882 4.120 -0.012 0.000 0.245 277 V C 3.072 179.163 176.094 -0.005 0.000 1.046 277 V CA 1.978 64.319 62.300 0.068 0.000 1.007 277 V CB -1.418 30.436 31.823 0.053 0.000 0.638 277 V HN 0.628 nan 8.190 nan 0.000 0.445 278 A N -0.270 122.520 122.820 -0.050 0.000 1.986 278 A HA -0.329 3.984 4.320 -0.012 0.000 0.220 278 A C 2.330 179.723 177.584 -0.317 0.000 1.171 278 A CA 2.425 54.380 52.037 -0.136 0.000 0.640 278 A CB -0.593 18.351 19.000 -0.093 0.000 0.811 278 A HN 0.577 nan 8.150 nan 0.000 0.451 279 K N -1.608 118.622 120.400 -0.283 0.000 2.002 279 K HA -0.202 4.111 4.320 -0.012 0.000 0.209 279 K C 1.812 178.039 176.600 -0.621 0.000 1.048 279 K CA 1.993 58.041 56.287 -0.397 0.000 0.930 279 K CB -0.334 31.845 32.500 -0.536 0.000 0.714 279 K HN 0.536 nan 8.250 nan 0.000 0.438 280 Y N 0.186 120.388 120.300 -0.164 0.000 2.206 280 Y HA -0.072 4.475 4.550 -0.004 0.000 0.292 280 Y C 2.476 178.247 175.900 -0.216 0.000 1.123 280 Y CA 0.835 58.843 58.100 -0.154 0.000 1.142 280 Y CB -0.220 38.183 38.460 -0.094 0.000 1.006 280 Y HN 0.003 nan 8.280 nan 0.000 0.518 281 M N -0.284 119.254 119.600 -0.103 0.000 2.117 281 M HA -0.125 4.347 4.480 -0.012 0.000 0.262 281 M C 2.431 178.525 176.300 -0.344 0.000 1.065 281 M CA 1.654 56.864 55.300 -0.150 0.000 1.114 281 M CB -1.747 30.792 32.600 -0.101 0.000 1.361 281 M HN 0.429 nan 8.290 nan 0.000 0.408 282 G N 0.018 108.405 108.800 -0.688 0.000 2.459 282 G HA2 -0.119 3.834 3.960 -0.012 0.000 0.217 282 G HA3 -0.119 3.834 3.960 -0.012 0.000 0.217 282 G C 1.666 175.848 174.900 -1.197 0.000 1.183 282 G CA 1.430 45.653 45.100 -1.462 0.000 0.776 282 G HN 0.543 nan 8.290 nan 0.000 0.552 283 A N 1.119 123.428 122.820 -0.852 0.000 1.908 283 A HA 0.206 4.519 4.320 -0.012 0.000 0.218 283 A C 2.827 180.358 177.584 -0.087 0.000 1.181 283 A CA 2.465 54.380 52.037 -0.202 0.000 0.627 283 A CB -0.853 18.114 19.000 -0.056 0.000 0.818 283 A HN 0.845 nan 8.150 nan 0.000 0.445 284 A N -0.051 122.699 122.820 -0.117 0.000 1.845 284 A HA 0.128 4.440 4.320 -0.012 0.000 0.215 284 A C 2.576 180.150 177.584 -0.017 0.000 1.195 284 A CA 2.447 54.474 52.037 -0.017 0.000 0.616 284 A CB -1.298 17.686 19.000 -0.027 0.000 0.832 284 A HN 1.146 nan 8.150 nan 0.000 0.443 285 A N -0.969 121.782 122.820 -0.115 0.000 1.859 285 A HA -0.215 4.097 4.320 -0.012 0.000 0.217 285 A C 2.165 179.675 177.584 -0.123 0.000 1.198 285 A CA 2.457 54.429 52.037 -0.107 0.000 0.629 285 A CB -0.583 18.336 19.000 -0.135 0.000 0.830 285 A HN 0.423 nan 8.150 nan 0.000 0.446 286 M N -1.930 117.541 119.600 -0.214 0.000 2.213 286 M HA -0.097 4.375 4.480 -0.012 0.000 0.263 286 M C 2.044 178.182 176.300 -0.270 0.000 1.062 286 M CA 1.189 56.255 55.300 -0.389 0.000 1.105 286 M CB -1.561 30.494 32.600 -0.908 0.000 1.385 286 M HN 0.675 nan 8.290 nan 0.000 0.417 287 Y N 0.735 120.936 120.300 -0.165 0.000 2.145 287 Y HA -0.210 4.333 4.550 -0.012 0.000 0.286 287 Y C 2.038 177.924 175.900 -0.024 0.000 1.145 287 Y CA 1.668 59.757 58.100 -0.020 0.000 1.148 287 Y CB -0.130 38.345 38.460 0.025 0.000 0.981 287 Y HN 0.109 nan 8.280 nan 0.000 0.507 288 L N -0.309 120.852 121.223 -0.103 0.000 2.044 288 L HA -0.197 4.135 4.340 -0.012 0.000 0.205 288 L C 2.428 179.204 176.870 -0.157 0.000 1.075 288 L CA 1.328 56.075 54.840 -0.156 0.000 0.747 288 L CB -0.601 41.442 42.059 -0.028 0.000 0.903 288 L HN 0.260 nan 8.230 nan 0.000 0.435 289 I N -0.476 120.022 120.570 -0.119 0.000 2.264 289 I HA -0.293 3.869 4.170 -0.012 0.000 0.248 289 I C 2.567 178.628 176.117 -0.094 0.000 1.111 289 I CA 1.146 62.388 61.300 -0.096 0.000 1.382 289 I CB -0.231 37.716 38.000 -0.088 0.000 1.060 289 I HN 0.193 nan 8.210 nan 0.000 0.418 290 S N 0.319 115.946 115.700 -0.122 0.000 2.419 290 S HA -0.122 4.341 4.470 -0.012 0.000 0.233 290 S C 1.931 176.480 174.600 -0.085 0.000 1.016 290 S CA 0.921 59.082 58.200 -0.064 0.000 0.974 290 S CB -0.083 63.116 63.200 -0.002 0.000 0.786 290 S HN 0.333 nan 8.310 nan 0.000 0.492 291 K N 1.121 121.425 120.400 -0.161 0.000 2.026 291 K HA 0.007 4.320 4.320 -0.012 0.000 0.208 291 K C 2.222 178.776 176.600 -0.076 0.000 1.048 291 K CA 1.035 57.234 56.287 -0.146 0.000 0.929 291 K CB -0.237 32.145 32.500 -0.198 0.000 0.713 291 K HN 0.119 nan 8.250 nan 0.000 0.439 292 R N 1.114 121.573 120.500 -0.068 0.000 2.081 292 R HA 0.009 4.342 4.340 -0.012 0.000 0.235 292 R C 2.413 178.697 176.300 -0.027 0.000 1.131 292 R CA 0.870 56.942 56.100 -0.047 0.000 0.960 292 R CB -0.883 29.389 30.300 -0.048 0.000 0.856 292 R HN 0.151 nan 8.270 nan 0.000 0.436 293 L N 0.547 121.771 121.223 0.001 0.000 2.042 293 L HA -0.202 4.130 4.340 -0.012 0.000 0.210 293 L C 2.480 179.412 176.870 0.103 0.000 1.076 293 L CA 1.522 56.413 54.840 0.085 0.000 0.749 293 L CB -0.528 41.599 42.059 0.114 0.000 0.893 293 L HN 0.226 nan 8.230 nan 0.000 0.432 294 K N -0.240 120.186 120.400 0.042 0.000 2.044 294 K HA -0.247 4.065 4.320 -0.012 0.000 0.210 294 K C 2.392 179.024 176.600 0.052 0.000 1.049 294 K CA 1.998 58.309 56.287 0.040 0.000 0.927 294 K CB -0.093 32.407 32.500 0.000 0.000 0.713 294 K HN 0.168 nan 8.250 nan 0.000 0.443 295 S N 0.380 116.090 115.700 0.017 0.000 2.336 295 S HA -0.164 4.299 4.470 -0.012 0.000 0.214 295 S C 2.054 176.650 174.600 -0.006 0.000 1.032 295 S CA 1.394 59.598 58.200 0.007 0.000 1.001 295 S CB -0.361 62.830 63.200 -0.016 0.000 0.953 295 S HN 0.433 nan 8.310 nan 0.000 0.430 296 R N -0.143 120.320 120.500 -0.061 0.000 2.154 296 R HA -0.147 4.186 4.340 -0.012 0.000 0.248 296 R C 1.441 177.606 176.300 -0.226 0.000 1.155 296 R CA 1.945 57.947 56.100 -0.163 0.000 0.979 296 R CB -0.388 29.761 30.300 -0.252 0.000 0.869 296 R HN 0.561 nan 8.270 nan 0.000 0.452 297 H N 0.084 119.158 119.070 0.007 0.000 2.517 297 H HA 0.190 4.738 4.556 -0.013 0.000 0.282 297 H C -0.032 175.401 175.328 0.175 0.000 1.023 297 H CA 0.229 56.316 56.048 0.066 0.000 1.169 297 H CB 0.275 30.047 29.762 0.016 0.000 1.454 297 H HN 0.180 nan 8.280 nan 0.000 0.556 298 R N -0.093 120.517 120.500 0.184 0.000 3.422 298 R HA -0.180 4.153 4.340 -0.012 0.000 0.267 298 R C -0.781 175.659 176.300 0.233 0.000 1.074 298 R CA 0.015 56.217 56.100 0.169 0.000 0.718 298 R CB -1.977 28.409 30.300 0.143 0.000 1.157 298 R HN 0.026 nan 8.270 nan 0.000 0.440 299 L N 1.115 122.462 121.223 0.207 0.000 2.357 299 L HA 0.195 4.528 4.340 -0.012 0.000 0.273 299 L C 1.225 178.169 176.870 0.123 0.000 1.080 299 L CA 0.130 55.088 54.840 0.196 0.000 0.803 299 L CB 1.094 43.221 42.059 0.113 0.000 1.174 299 L HN 0.119 nan 8.230 nan 0.000 0.443 300 Q N 0.677 120.548 119.800 0.117 0.000 2.540 300 Q HA -0.077 4.256 4.340 -0.012 0.000 0.256 300 Q C 0.398 176.427 176.000 0.049 0.000 1.084 300 Q CA 0.185 56.034 55.803 0.077 0.000 0.956 300 Q CB 0.423 29.205 28.738 0.073 0.000 1.303 300 Q HN 0.615 nan 8.270 nan 0.000 0.509 301 D N 0.674 121.097 120.400 0.039 0.000 2.117 301 D HA -0.183 4.450 4.640 -0.012 0.000 0.197 301 D C 0.446 176.757 176.300 0.018 0.000 0.987 301 D CA 0.984 55.000 54.000 0.027 0.000 0.829 301 D CB 0.016 40.833 40.800 0.028 0.000 0.961 301 D HN 0.416 nan 8.370 nan 0.000 0.460 302 N N -0.119 118.591 118.700 0.017 0.000 2.968 302 N HA -0.007 4.725 4.740 -0.012 0.000 0.271 302 N C 0.676 176.163 175.510 -0.039 0.000 1.174 302 N CA -0.073 52.976 53.050 -0.001 0.000 1.096 302 N CB 0.299 38.794 38.487 0.014 0.000 1.403 302 N HN -0.065 nan 8.380 nan 0.000 0.522 303 V N 1.949 121.838 119.914 -0.042 0.000 2.495 303 V HA -0.335 3.777 4.120 -0.012 0.000 0.260 303 V C 2.390 178.384 176.094 -0.168 0.000 1.097 303 V CA 1.657 63.913 62.300 -0.073 0.000 1.105 303 V CB -0.531 31.258 31.823 -0.057 0.000 0.678 303 V HN 0.539 nan 8.190 nan 0.000 0.469 304 R N -0.049 120.306 120.500 -0.242 0.000 2.096 304 R HA -0.092 4.241 4.340 -0.012 0.000 0.235 304 R C 2.221 178.040 176.300 -0.801 0.000 1.127 304 R CA 1.176 56.944 56.100 -0.554 0.000 0.968 304 R CB -0.503 29.482 30.300 -0.524 0.000 0.861 304 R HN 0.515 nan 8.270 nan 0.000 0.440 305 E N 0.522 120.493 120.200 -0.381 0.000 2.153 305 E HA -0.169 4.174 4.350 -0.012 0.000 0.194 305 E C 1.313 177.895 176.600 -0.029 0.000 0.988 305 E CA 1.059 57.369 56.400 -0.149 0.000 0.811 305 E CB -0.153 29.559 29.700 0.019 0.000 0.746 305 E HN 0.393 nan 8.360 nan 0.000 0.466 306 D N 0.662 121.049 120.400 -0.023 0.000 2.144 306 D HA -0.099 4.533 4.640 -0.012 0.000 0.200 306 D C 2.142 178.491 176.300 0.082 0.000 0.978 306 D CA 0.330 54.400 54.000 0.117 0.000 0.833 306 D CB -0.095 40.774 40.800 0.116 0.000 0.961 306 D HN 0.155 nan 8.370 nan 0.000 0.470 307 L N 0.104 121.270 121.223 -0.094 0.000 2.005 307 L HA -0.204 4.129 4.340 -0.012 0.000 0.207 307 L C 2.450 179.400 176.870 0.133 0.000 1.072 307 L CA 1.252 56.054 54.840 -0.063 0.000 0.744 307 L CB -0.375 41.575 42.059 -0.182 0.000 0.895 307 L HN 0.141 nan 8.230 nan 0.000 0.433 308 Y N 0.102 120.447 120.300 0.076 0.000 2.165 308 Y HA -0.321 4.222 4.550 -0.012 0.000 0.286 308 Y C 2.611 178.595 175.900 0.139 0.000 1.155 308 Y CA 1.094 59.245 58.100 0.086 0.000 1.164 308 Y CB -0.219 38.285 38.460 0.073 0.000 0.978 308 Y HN 0.307 nan 8.280 nan 0.000 0.513 309 E N 0.449 120.843 120.200 0.325 0.000 2.051 309 E HA -0.226 4.116 4.350 -0.012 0.000 0.192 309 E C 2.443 179.266 176.600 0.372 0.000 0.991 309 E CA 0.924 57.504 56.400 0.299 0.000 0.799 309 E CB -0.257 29.610 29.700 0.277 0.000 0.748 309 E HN 0.457 nan 8.360 nan 0.000 0.449 310 A N 1.414 124.513 122.820 0.465 0.000 1.908 310 A HA -0.199 4.113 4.320 -0.012 0.000 0.218 310 A C 2.384 180.327 177.584 0.599 0.000 1.181 310 A CA 1.921 54.369 52.037 0.684 0.000 0.627 310 A CB -0.768 18.570 19.000 0.564 0.000 0.818 310 A HN 0.316 nan 8.150 nan 0.000 0.445 311 A N -0.113 122.956 122.820 0.416 0.000 1.877 311 A HA -0.180 4.133 4.320 -0.012 0.000 0.216 311 A C 1.796 179.550 177.584 0.282 0.000 1.186 311 A CA 1.861 54.111 52.037 0.355 0.000 0.620 311 A CB -0.593 18.569 19.000 0.269 0.000 0.822 311 A HN 0.472 nan 8.150 nan 0.000 0.443 312 D N -0.472 120.066 120.400 0.230 0.000 2.117 312 D HA -0.148 4.485 4.640 -0.012 0.000 0.197 312 D C 1.869 178.229 176.300 0.100 0.000 0.987 312 D CA 1.506 55.593 54.000 0.146 0.000 0.829 312 D CB -0.266 40.617 40.800 0.138 0.000 0.961 312 D HN 0.576 nan 8.370 nan 0.000 0.460 313 K N 0.137 120.640 120.400 0.173 0.000 2.032 313 K HA -0.173 4.140 4.320 -0.012 0.000 0.209 313 K C 2.201 178.767 176.600 -0.056 0.000 1.048 313 K CA 1.209 57.574 56.287 0.130 0.000 0.927 313 K CB -0.189 32.475 32.500 0.272 0.000 0.712 313 K HN 0.272 nan 8.250 nan 0.000 0.441 314 W N 1.627 122.768 121.300 -0.264 0.000 2.354 314 W HA -0.244 4.409 4.660 -0.012 0.000 0.315 314 W C 1.768 177.955 176.519 -0.552 0.000 1.206 314 W CA 2.122 59.098 57.345 -0.615 0.000 1.290 314 W CB -0.395 28.818 29.460 -0.412 0.000 1.152 314 W HN 0.075 nan 8.180 nan 0.000 0.489 315 V N 0.722 120.347 119.914 -0.481 0.000 2.332 315 V HA -0.212 3.901 4.120 -0.012 0.000 0.248 315 V C 2.420 178.236 176.094 -0.463 0.000 1.055 315 V CA 2.527 64.523 62.300 -0.508 0.000 1.038 315 V CB -1.959 29.787 31.823 -0.130 0.000 0.651 315 V HN 0.191 nan 8.190 nan 0.000 0.450 316 A N 0.815 123.452 122.820 -0.304 0.000 1.902 316 A HA 0.023 4.335 4.320 -0.012 0.000 0.217 316 A C 2.526 179.908 177.584 -0.336 0.000 1.181 316 A CA 2.663 54.561 52.037 -0.231 0.000 0.623 316 A CB -1.146 17.788 19.000 -0.111 0.000 0.818 316 A HN 1.007 nan 8.150 nan 0.000 0.443 317 A N -0.570 121.940 122.820 -0.516 0.000 1.877 317 A HA -0.015 4.297 4.320 -0.012 0.000 0.216 317 A C 2.224 179.376 177.584 -0.719 0.000 1.186 317 A CA 1.808 53.474 52.037 -0.618 0.000 0.620 317 A CB -1.008 17.296 19.000 -1.160 0.000 0.822 317 A HN 0.419 nan 8.150 nan 0.000 0.443 318 V N -0.700 118.601 119.914 -1.022 0.000 2.392 318 V HA 0.123 4.236 4.120 -0.012 0.000 0.249 318 V C 1.705 177.530 176.094 -0.448 0.000 1.059 318 V CA 1.272 63.072 62.300 -0.833 0.000 1.051 318 V CB -1.963 29.266 31.823 -0.990 0.000 0.658 318 V HN 1.339 nan 8.190 nan 0.000 0.455 319 G N 0.604 109.174 108.800 -0.383 0.000 2.760 319 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.246 319 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.246 319 G C -0.076 174.712 174.900 -0.187 0.000 1.359 319 G CA 0.130 45.090 45.100 -0.233 0.000 0.861 319 G HN 0.535 nan 8.290 nan 0.000 0.541 320 K N -0.682 119.638 120.400 -0.133 0.000 2.358 320 K HA 0.386 4.699 4.320 -0.012 0.000 0.200 320 K C 0.809 177.355 176.600 -0.090 0.000 1.030 320 K CA 0.893 57.115 56.287 -0.109 0.000 1.097 320 K CB 0.625 33.070 32.500 -0.092 0.000 0.862 320 K HN 0.294 nan 8.250 nan 0.000 0.534 321 D N 1.639 121.986 120.400 -0.088 0.000 2.349 321 D HA 0.061 4.694 4.640 -0.012 0.000 0.214 321 D C -0.243 176.021 176.300 -0.060 0.000 1.063 321 D CA 0.198 54.159 54.000 -0.065 0.000 0.847 321 D CB 0.340 41.108 40.800 -0.053 0.000 0.933 321 D HN 0.382 nan 8.370 nan 0.000 0.513 322 R N -1.358 119.094 120.500 -0.081 0.000 2.629 322 R HA 0.394 4.726 4.340 -0.012 0.000 0.266 322 R C -2.670 173.557 176.300 -0.122 0.000 1.051 322 R CA -1.247 54.812 56.100 -0.068 0.000 0.895 322 R CB 0.815 31.096 30.300 -0.032 0.000 1.246 322 R HN -0.369 nan 8.270 nan 0.000 0.459 323 P HA -0.062 nan 4.420 nan 0.000 0.214 323 P C -0.552 176.391 177.300 -0.596 0.000 1.163 323 P CA 1.350 64.154 63.100 -0.493 0.000 0.883 323 P CB 0.108 31.435 31.700 -0.621 0.000 0.788 324 F N -4.033 115.987 119.950 0.117 0.000 2.654 324 F HA 0.460 4.979 4.527 -0.013 0.000 0.334 324 F C 1.704 177.534 175.800 0.049 0.000 1.078 324 F CA -1.123 57.006 58.000 0.216 0.000 0.986 324 F CB -0.055 39.084 39.000 0.232 0.000 1.362 324 F HN -0.335 nan 8.300 nan 0.000 0.498 325 M N 0.867 120.606 119.600 0.232 0.000 2.159 325 M HA 0.007 4.479 4.480 -0.012 0.000 0.263 325 M C 1.860 178.252 176.300 0.154 0.000 1.063 325 M CA 2.284 57.601 55.300 0.028 0.000 1.110 325 M CB -0.488 32.114 32.600 0.003 0.000 1.374 325 M HN 0.864 nan 8.290 nan 0.000 0.411 326 G N -0.580 108.365 108.800 0.242 0.000 2.708 326 G HA2 0.272 4.225 3.960 -0.012 0.000 0.210 326 G HA3 0.272 4.225 3.960 -0.012 0.000 0.210 326 G C 0.952 175.962 174.900 0.182 0.000 1.141 326 G CA 0.623 45.833 45.100 0.185 0.000 0.788 326 G HN 0.831 nan 8.290 nan 0.000 0.531 327 G N -0.061 108.870 108.800 0.218 0.000 2.779 327 G HA2 -0.410 3.542 3.960 -0.012 0.000 0.284 327 G HA3 -0.410 3.542 3.960 -0.012 0.000 0.284 327 G C 1.125 176.178 174.900 0.255 0.000 1.326 327 G CA 0.854 46.060 45.100 0.177 0.000 0.983 327 G HN 0.450 nan 8.290 nan 0.000 0.555 328 Q N 1.025 120.940 119.800 0.192 0.000 2.020 328 Q HA 0.151 4.484 4.340 -0.012 0.000 0.202 328 Q C 1.158 177.348 176.000 0.318 0.000 0.982 328 Q CA 2.471 58.394 55.803 0.200 0.000 0.838 328 Q CB -0.167 28.640 28.738 0.116 0.000 0.899 328 Q HN 0.768 nan 8.270 nan 0.000 0.423 329 K N -0.899 119.602 120.400 0.169 0.000 2.306 329 K HA 0.565 4.878 4.320 -0.012 0.000 0.236 329 K C -2.624 173.746 176.600 -0.382 0.000 1.013 329 K CA -2.443 53.793 56.287 -0.085 0.000 0.857 329 K CB 0.080 32.590 32.500 0.016 0.000 1.214 329 K HN -0.245 nan 8.250 nan 0.000 0.449 330 P HA 0.132 nan 4.420 nan 0.000 0.275 330 P C -0.969 176.078 177.300 -0.421 0.000 1.227 330 P CA -0.450 62.144 63.100 -0.843 0.000 0.781 330 P CB 0.544 31.489 31.700 -1.259 0.000 0.906 331 N N 1.683 120.331 118.700 -0.086 0.000 2.725 331 N HA 0.228 4.961 4.740 -0.012 0.000 0.312 331 N C 0.358 175.942 175.510 0.122 0.000 1.295 331 N CA -0.729 52.355 53.050 0.056 0.000 0.914 331 N CB 0.160 38.755 38.487 0.180 0.000 1.177 331 N HN -0.059 nan 8.380 nan 0.000 0.601 332 L N -0.001 121.352 121.223 0.217 0.000 2.187 332 L HA -0.112 4.220 4.340 -0.012 0.000 0.213 332 L C 2.566 179.577 176.870 0.235 0.000 1.100 332 L CA 1.625 56.607 54.840 0.237 0.000 0.765 332 L CB -1.650 40.549 42.059 0.232 0.000 0.904 332 L HN 0.836 nan 8.230 nan 0.000 0.437 333 A N -0.928 122.058 122.820 0.277 0.000 1.872 333 A HA -0.176 4.136 4.320 -0.012 0.000 0.214 333 A C 2.047 179.792 177.584 0.269 0.000 1.187 333 A CA 1.572 53.796 52.037 0.312 0.000 0.614 333 A CB -0.515 18.750 19.000 0.442 0.000 0.826 333 A HN 0.417 nan 8.150 nan 0.000 0.442 334 D N -0.103 120.538 120.400 0.401 0.000 2.104 334 D HA -0.147 4.486 4.640 -0.012 0.000 0.194 334 D C 1.751 178.280 176.300 0.381 0.000 0.994 334 D CA 1.196 55.549 54.000 0.589 0.000 0.830 334 D CB -0.216 40.923 40.800 0.565 0.000 0.959 334 D HN 0.227 nan 8.370 nan 0.000 0.452 335 L N 1.094 122.426 121.223 0.181 0.000 2.131 335 L HA -0.098 4.234 4.340 -0.012 0.000 0.210 335 L C 2.463 179.473 176.870 0.232 0.000 1.092 335 L CA 0.955 55.893 54.840 0.163 0.000 0.759 335 L CB -1.216 40.928 42.059 0.142 0.000 0.903 335 L HN -0.073 nan 8.230 nan 0.000 0.435 336 A N -0.993 121.941 122.820 0.190 0.000 1.841 336 A HA -0.127 4.186 4.320 -0.012 0.000 0.214 336 A C 2.383 180.021 177.584 0.090 0.000 1.195 336 A CA 1.816 53.939 52.037 0.144 0.000 0.611 336 A CB -0.914 18.175 19.000 0.148 0.000 0.835 336 A HN 0.167 nan 8.150 nan 0.000 0.443 337 V N -1.115 118.801 119.914 0.004 0.000 2.287 337 V HA -0.305 3.808 4.120 -0.012 0.000 0.248 337 V C 2.381 178.569 176.094 0.157 0.000 1.053 337 V CA 2.250 64.488 62.300 -0.103 0.000 1.027 337 V CB -1.143 30.213 31.823 -0.779 0.000 0.646 337 V HN 0.702 nan 8.190 nan 0.000 0.447 338 Y N 1.839 122.306 120.300 0.277 0.000 2.070 338 Y HA -0.193 4.350 4.550 -0.012 0.000 0.280 338 Y C 2.410 178.385 175.900 0.125 0.000 1.148 338 Y CA 2.064 60.295 58.100 0.219 0.000 1.125 338 Y CB -0.977 37.443 38.460 -0.067 0.000 0.975 338 Y HN 0.196 nan 8.280 nan 0.000 0.492 339 G N -0.198 108.683 108.800 0.134 0.000 2.505 339 G HA2 -0.304 3.648 3.960 -0.012 0.000 0.220 339 G HA3 -0.304 3.648 3.960 -0.012 0.000 0.220 339 G C 1.678 176.533 174.900 -0.075 0.000 1.145 339 G CA 1.685 46.794 45.100 0.016 0.000 0.761 339 G HN 0.411 nan 8.290 nan 0.000 0.571 340 V N 0.775 120.657 119.914 -0.053 0.000 2.307 340 V HA -0.091 4.022 4.120 -0.012 0.000 0.245 340 V C 2.919 178.959 176.094 -0.089 0.000 1.045 340 V CA 1.519 63.747 62.300 -0.119 0.000 1.024 340 V CB -0.379 31.350 31.823 -0.157 0.000 0.651 340 V HN 0.356 nan 8.190 nan 0.000 0.449 341 L N -0.302 120.922 121.223 0.002 0.000 2.093 341 L HA -0.162 4.170 4.340 -0.012 0.000 0.208 341 L C 2.711 179.637 176.870 0.093 0.000 1.085 341 L CA 1.712 56.617 54.840 0.108 0.000 0.755 341 L CB -0.691 41.557 42.059 0.314 0.000 0.904 341 L HN 0.298 nan 8.230 nan 0.000 0.435 342 R N 0.438 120.912 120.500 -0.044 0.000 2.119 342 R HA -0.200 4.132 4.340 -0.012 0.000 0.246 342 R C 2.180 178.388 176.300 -0.153 0.000 1.146 342 R CA 1.775 57.781 56.100 -0.157 0.000 0.962 342 R CB -0.463 29.622 30.300 -0.358 0.000 0.863 342 R HN 0.130 nan 8.270 nan 0.000 0.442 343 V N 1.218 121.077 119.914 -0.092 0.000 2.511 343 V HA -0.312 3.800 4.120 -0.012 0.000 0.257 343 V C 2.110 178.209 176.094 0.008 0.000 1.088 343 V CA 2.173 64.454 62.300 -0.032 0.000 1.098 343 V CB -0.326 31.459 31.823 -0.062 0.000 0.674 343 V HN 0.471 nan 8.190 nan 0.000 0.470 344 M N -1.381 118.176 119.600 -0.073 0.000 2.561 344 M HA 0.097 4.569 4.480 -0.012 0.000 0.238 344 M C 0.649 176.746 176.300 -0.337 0.000 1.131 344 M CA 0.264 55.504 55.300 -0.099 0.000 1.046 344 M CB -0.030 32.588 32.600 0.030 0.000 1.532 344 M HN 0.266 nan 8.290 nan 0.000 0.497 345 E N 1.019 120.843 120.200 -0.626 0.000 2.558 345 E HA 0.047 4.390 4.350 -0.012 0.000 0.255 345 E C 1.027 177.254 176.600 -0.623 0.000 0.968 345 E CA 0.857 56.684 56.400 -0.955 0.000 0.939 345 E CB 0.263 29.500 29.700 -0.770 0.000 0.921 345 E HN 0.542 nan 8.360 nan 0.000 0.477 346 G N 2.547 111.062 108.800 -0.476 0.000 2.213 346 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.236 346 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.236 346 G C -0.176 174.525 174.900 -0.331 0.000 0.991 346 G CA -0.292 44.574 45.100 -0.389 0.000 0.629 346 G HN 0.335 nan 8.290 nan 0.000 0.517 347 L N 1.130 122.178 121.223 -0.291 0.000 2.387 347 L HA 0.608 4.941 4.340 -0.012 0.000 0.266 347 L C 1.375 178.205 176.870 -0.067 0.000 1.059 347 L CA -0.405 54.320 54.840 -0.191 0.000 0.801 347 L CB 0.940 42.880 42.059 -0.199 0.000 1.223 347 L HN -0.004 nan 8.230 nan 0.000 0.456 348 D N 1.081 121.444 120.400 -0.060 0.000 2.104 348 D HA -0.162 4.471 4.640 -0.012 0.000 0.194 348 D C 1.897 178.186 176.300 -0.018 0.000 0.994 348 D CA 1.771 55.752 54.000 -0.031 0.000 0.830 348 D CB 0.097 40.879 40.800 -0.031 0.000 0.959 348 D HN 0.657 nan 8.370 nan 0.000 0.452 349 A N 0.369 123.174 122.820 -0.026 0.000 1.927 349 A HA -0.241 4.071 4.320 -0.012 0.000 0.220 349 A C 2.167 179.757 177.584 0.010 0.000 1.185 349 A CA 1.435 53.459 52.037 -0.023 0.000 0.639 349 A CB -1.108 17.866 19.000 -0.044 0.000 0.820 349 A HN 0.278 nan 8.150 nan 0.000 0.451 350 F N 1.020 120.899 119.950 -0.118 0.000 2.113 350 F HA -0.159 4.361 4.527 -0.012 0.000 0.297 350 F C 1.874 177.602 175.800 -0.120 0.000 1.103 350 F CA 2.078 59.999 58.000 -0.132 0.000 1.248 350 F CB -0.135 38.763 39.000 -0.170 0.000 0.999 350 F HN 0.247 nan 8.300 nan 0.000 0.475 351 D N 0.198 120.607 120.400 0.016 0.000 2.117 351 D HA -0.166 4.467 4.640 -0.012 0.000 0.197 351 D C 1.840 178.043 176.300 -0.161 0.000 0.987 351 D CA 1.449 55.406 54.000 -0.071 0.000 0.829 351 D CB -0.541 40.256 40.800 -0.005 0.000 0.961 351 D HN 0.303 nan 8.370 nan 0.000 0.460 352 D N 0.901 121.213 120.400 -0.146 0.000 2.087 352 D HA -0.130 4.503 4.640 -0.012 0.000 0.192 352 D C 2.192 178.342 176.300 -0.250 0.000 0.993 352 D CA 0.192 54.042 54.000 -0.250 0.000 0.828 352 D CB -0.531 40.206 40.800 -0.106 0.000 0.968 352 D HN 0.078 nan 8.370 nan 0.000 0.448 353 L N 0.047 121.215 121.223 -0.093 0.000 2.021 353 L HA -0.256 4.076 4.340 -0.012 0.000 0.215 353 L C 2.144 178.867 176.870 -0.245 0.000 1.074 353 L CA 1.710 56.504 54.840 -0.077 0.000 0.760 353 L CB -0.460 41.504 42.059 -0.158 0.000 0.889 353 L HN 0.099 nan 8.230 nan 0.000 0.433 354 M N -0.515 118.847 119.600 -0.396 0.000 2.175 354 M HA -0.197 4.276 4.480 -0.012 0.000 0.264 354 M C 2.056 178.255 176.300 -0.168 0.000 1.063 354 M CA 1.646 56.744 55.300 -0.336 0.000 1.119 354 M CB -0.355 31.982 32.600 -0.438 0.000 1.377 354 M HN 0.255 nan 8.290 nan 0.000 0.415 355 Q N -0.937 118.779 119.800 -0.140 0.000 2.432 355 Q HA -0.009 4.324 4.340 -0.012 0.000 0.205 355 Q C 0.465 176.538 176.000 0.122 0.000 0.945 355 Q CA 1.433 57.240 55.803 0.008 0.000 0.924 355 Q CB -0.051 28.730 28.738 0.072 0.000 1.016 355 Q HN 0.670 nan 8.270 nan 0.000 0.503 356 H N -1.933 116.915 119.070 -0.370 0.000 2.567 356 H HA 0.251 4.800 4.556 -0.012 0.000 0.267 356 H C 0.112 175.099 175.328 -0.568 0.000 1.148 356 H CA 0.625 56.349 56.048 -0.541 0.000 1.031 356 H CB 0.891 30.095 29.762 -0.932 0.000 1.691 356 H HN 0.321 nan 8.280 nan 0.000 0.588 357 T N -4.129 110.249 114.554 -0.294 0.000 3.186 357 T HA 0.031 4.374 4.350 -0.012 0.000 0.292 357 T C 0.368 174.981 174.700 -0.144 0.000 0.915 357 T CA -0.187 61.763 62.100 -0.251 0.000 0.902 357 T CB -0.186 68.644 68.868 -0.065 0.000 1.192 357 T HN 0.543 nan 8.240 nan 0.000 0.563 358 H N -0.152 118.922 119.070 0.006 0.000 3.211 358 H HA -0.131 4.418 4.556 -0.012 0.000 0.240 358 H C 0.890 176.268 175.328 0.083 0.000 1.148 358 H CA 0.807 56.872 56.048 0.029 0.000 1.160 358 H CB -1.559 28.210 29.762 0.012 0.000 1.232 358 H HN 0.488 nan 8.280 nan 0.000 0.321 359 I N 0.468 121.164 120.570 0.210 0.000 3.603 359 I HA -0.100 4.062 4.170 -0.012 0.000 0.297 359 I C 2.286 178.633 176.117 0.383 0.000 1.269 359 I CA 0.756 62.245 61.300 0.315 0.000 1.361 359 I CB -0.102 38.094 38.000 0.326 0.000 1.063 359 I HN 0.336 nan 8.210 nan 0.000 0.448 360 Q N 1.885 121.817 119.800 0.220 0.000 2.061 360 Q HA -0.162 4.171 4.340 -0.012 0.000 0.204 360 Q C -0.714 175.441 176.000 0.259 0.000 0.984 360 Q CA 2.117 58.041 55.803 0.201 0.000 0.846 360 Q CB -0.767 28.019 28.738 0.080 0.000 0.902 360 Q HN 0.336 nan 8.270 nan 0.000 0.421 361 P HA -0.209 nan 4.420 nan 0.000 0.216 361 P C 0.829 178.230 177.300 0.169 0.000 1.153 361 P CA 1.493 64.682 63.100 0.148 0.000 0.858 361 P CB -0.605 31.153 31.700 0.097 0.000 0.789 362 W N 0.029 121.396 121.300 0.112 0.000 2.381 362 W HA -0.200 4.452 4.660 -0.013 0.000 0.301 362 W C 2.559 179.230 176.519 0.254 0.000 1.205 362 W CA 1.087 58.503 57.345 0.118 0.000 1.285 362 W CB -1.302 28.262 29.460 0.174 0.000 1.133 362 W HN -0.135 nan 8.180 nan 0.000 0.521 363 Y N 0.838 121.194 120.300 0.094 0.000 2.128 363 Y HA -0.288 4.254 4.550 -0.012 0.000 0.284 363 Y C 2.350 178.180 175.900 -0.117 0.000 1.154 363 Y CA 2.733 60.761 58.100 -0.118 0.000 1.149 363 Y CB -0.654 37.972 38.460 0.276 0.000 0.976 363 Y HN -0.078 nan 8.280 nan 0.000 0.505 364 L N -0.523 120.819 121.223 0.198 0.000 2.201 364 L HA -0.197 4.136 4.340 -0.012 0.000 0.212 364 L C 2.553 179.399 176.870 -0.040 0.000 1.105 364 L CA 1.205 56.118 54.840 0.122 0.000 0.775 364 L CB -0.454 41.693 42.059 0.146 0.000 0.913 364 L HN 0.152 nan 8.230 nan 0.000 0.440 365 R N -0.482 119.953 120.500 -0.108 0.000 2.092 365 R HA -0.114 4.219 4.340 -0.012 0.000 0.231 365 R C 2.228 178.536 176.300 0.014 0.000 1.119 365 R CA 1.067 57.119 56.100 -0.081 0.000 0.970 365 R CB -0.120 30.026 30.300 -0.258 0.000 0.864 365 R HN 0.107 nan 8.270 nan 0.000 0.440 366 V N 0.421 120.173 119.914 -0.269 0.000 2.379 366 V HA -0.188 3.924 4.120 -0.012 0.000 0.245 366 V C 2.152 177.867 176.094 -0.630 0.000 1.044 366 V CA 1.940 63.924 62.300 -0.528 0.000 1.036 366 V CB -0.337 30.856 31.823 -1.050 0.000 0.664 366 V HN 0.427 nan 8.190 nan 0.000 0.453 367 E N 1.030 120.878 120.200 -0.587 0.000 2.077 367 E HA -0.286 4.057 4.350 -0.012 0.000 0.193 367 E C 2.378 178.887 176.600 -0.152 0.000 0.989 367 E CA 1.759 57.952 56.400 -0.346 0.000 0.800 367 E CB -0.141 29.522 29.700 -0.062 0.000 0.746 367 E HN 0.687 nan 8.360 nan 0.000 0.452 368 R N 0.082 120.529 120.500 -0.088 0.000 2.153 368 R HA 0.088 4.421 4.340 -0.012 0.000 0.218 368 R C 2.169 178.454 176.300 -0.024 0.000 1.072 368 R CA 1.025 57.107 56.100 -0.030 0.000 0.990 368 R CB -0.306 29.994 30.300 0.001 0.000 0.889 368 R HN 0.126 nan 8.270 nan 0.000 0.452 369 A N 1.628 124.431 122.820 -0.030 0.000 1.972 369 A HA -0.028 4.285 4.320 -0.012 0.000 0.219 369 A C 2.122 179.734 177.584 0.045 0.000 1.169 369 A CA 1.149 53.198 52.037 0.020 0.000 0.635 369 A CB -0.363 18.601 19.000 -0.060 0.000 0.810 369 A HN 0.360 nan 8.150 nan 0.000 0.446 370 I N -0.081 120.475 120.570 -0.023 0.000 2.235 370 I HA -0.172 3.991 4.170 -0.012 0.000 0.241 370 I C 2.757 178.853 176.117 -0.035 0.000 1.085 370 I CA 1.664 62.970 61.300 0.011 0.000 1.378 370 I CB -0.874 37.091 38.000 -0.059 0.000 1.076 370 I HN 0.463 nan 8.210 nan 0.000 0.415 371 T N -1.265 113.268 114.554 -0.035 0.000 2.822 371 T HA -0.217 4.126 4.350 -0.012 0.000 0.270 371 T C 1.163 175.837 174.700 -0.042 0.000 1.064 371 T CA 1.069 63.154 62.100 -0.026 0.000 1.131 371 T CB -0.636 68.226 68.868 -0.011 0.000 0.858 371 T HN 0.372 nan 8.240 nan 0.000 0.483 372 E N 1.858 122.028 120.200 -0.051 0.000 2.330 372 E HA 0.518 4.861 4.350 -0.012 0.000 0.210 372 E C 1.081 177.612 176.600 -0.115 0.000 1.256 372 E CA -0.182 56.179 56.400 -0.066 0.000 1.346 372 E CB -0.694 28.977 29.700 -0.049 0.000 1.308 372 E HN 0.691 nan 8.360 nan 0.000 0.441 373 A N 0.000 122.748 122.820 -0.119 0.000 2.254 373 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 373 A CA 0.000 51.941 52.037 -0.160 0.000 0.836 373 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486