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 3gls_1_E DATA FIRST_RESID 121 DATA SEQUENCE GKLSLQDVAE LIRARACQRV VVMVGAGIST PSGIPDFRSP GSGLYSNLQQ DATA SEQUENCE YDLPYPEAIF ELPFFFHNPK PFFTLAKELY PGNYKPNVTH YFLRLLHDKG DATA SEQUENCE LLLRLYTQNI DGLERVSGIP ASKLVEAHGT FASATCTVCQ RPFPGEDIRA DATA SEQUENCE DVMADRVPRC PVCTGVVKPD IVFFGEPLPQ RFLLHVVDFP MADLLLILGT DATA SEQUENCE SLEVEPFASL TEAVRSSVPR LLINRDLVGP LAWHPRSRDV AQLGDVVHGV DATA SEQUENCE ESLVELLGWT EEMRDLVQRE TGKL 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 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 121 G C 0.000 174.895 174.900 -0.008 0.000 0.946 121 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 122 K N 0.577 120.973 120.400 -0.007 0.000 2.375 122 K HA 0.544 4.864 4.320 -0.000 0.000 0.249 122 K C -0.442 176.154 176.600 -0.007 0.000 0.942 122 K CA -0.722 55.561 56.287 -0.006 0.000 0.806 122 K CB 2.776 35.272 32.500 -0.006 0.000 1.227 122 K HN 0.056 nan 8.250 nan 0.000 0.430 123 L N 1.661 122.880 121.223 -0.006 0.000 2.452 123 L HA 0.127 4.467 4.340 -0.000 0.000 0.267 123 L C 0.901 177.765 176.870 -0.010 0.000 1.188 123 L CA 0.159 54.995 54.840 -0.008 0.000 0.821 123 L CB 1.044 43.099 42.059 -0.006 0.000 1.102 123 L HN 0.771 nan 8.230 nan 0.000 0.470 124 S N 1.725 117.417 115.700 -0.014 0.000 2.722 124 S HA 0.242 4.712 4.470 -0.000 0.000 0.292 124 S C 0.705 175.290 174.600 -0.024 0.000 1.135 124 S CA -0.822 57.367 58.200 -0.018 0.000 1.003 124 S CB 1.447 64.634 63.200 -0.021 0.000 1.067 124 S HN 0.541 nan 8.310 nan 0.000 0.546 125 L N 1.104 122.309 121.223 -0.030 0.000 2.051 125 L HA -0.164 4.176 4.340 -0.000 0.000 0.214 125 L C 2.844 179.683 176.870 -0.052 0.000 1.076 125 L CA 2.333 57.147 54.840 -0.043 0.000 0.758 125 L CB -0.973 41.054 42.059 -0.052 0.000 0.890 125 L HN 0.998 nan 8.230 nan 0.000 0.433 126 Q N -1.170 118.602 119.800 -0.047 0.000 2.079 126 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 126 Q C 1.757 177.733 176.000 -0.041 0.000 0.974 126 Q CA 1.766 57.539 55.803 -0.049 0.000 0.840 126 Q CB -0.044 28.670 28.738 -0.039 0.000 0.898 126 Q HN 0.582 nan 8.270 nan 0.000 0.430 127 D N -0.099 120.283 120.400 -0.030 0.000 2.092 127 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 127 D C 2.003 178.288 176.300 -0.024 0.000 0.994 127 D CA 1.431 55.418 54.000 -0.022 0.000 0.828 127 D CB -0.363 40.428 40.800 -0.016 0.000 0.963 127 D HN 0.159 nan 8.370 nan 0.000 0.450 128 V N 1.705 121.603 119.914 -0.027 0.000 2.332 128 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 128 V C 2.583 178.652 176.094 -0.041 0.000 1.055 128 V CA 1.927 64.212 62.300 -0.025 0.000 1.038 128 V CB -0.826 30.985 31.823 -0.021 0.000 0.651 128 V HN 0.212 nan 8.190 nan 0.000 0.450 129 A N -0.733 122.045 122.820 -0.070 0.000 2.019 129 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 129 A C 2.158 179.696 177.584 -0.076 0.000 1.164 129 A CA 1.463 53.432 52.037 -0.113 0.000 0.644 129 A CB -0.332 18.575 19.000 -0.156 0.000 0.805 129 A HN 0.542 nan 8.150 nan 0.000 0.449 130 E N 0.017 120.191 120.200 -0.044 0.000 2.152 130 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 130 E C 1.947 178.545 176.600 -0.002 0.000 0.983 130 E CA 0.681 57.069 56.400 -0.019 0.000 0.818 130 E CB -0.342 29.349 29.700 -0.014 0.000 0.758 130 E HN 0.693 nan 8.360 nan 0.000 0.467 131 L N 0.347 121.568 121.223 -0.004 0.000 2.093 131 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 131 L C 2.436 179.322 176.870 0.027 0.000 1.085 131 L CA 0.865 55.711 54.840 0.010 0.000 0.755 131 L CB -0.314 41.750 42.059 0.008 0.000 0.904 131 L HN 0.059 nan 8.230 nan 0.000 0.435 132 I N -0.810 119.773 120.570 0.022 0.000 2.439 132 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 132 I C 2.635 178.816 176.117 0.108 0.000 1.139 132 I CA 0.951 62.289 61.300 0.063 0.000 1.438 132 I CB -0.217 37.806 38.000 0.037 0.000 1.085 132 I HN 0.157 nan 8.210 nan 0.000 0.427 133 R N 0.773 121.313 120.500 0.066 0.000 2.090 133 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 133 R C 2.173 178.527 176.300 0.089 0.000 1.110 133 R CA 1.309 57.472 56.100 0.104 0.000 0.973 133 R CB -0.247 30.088 30.300 0.058 0.000 0.869 133 R HN 0.298 nan 8.270 nan 0.000 0.440 134 A N 0.475 123.329 122.820 0.057 0.000 2.238 134 A HA 0.044 4.364 4.320 -0.000 0.000 0.208 134 A C 0.261 177.873 177.584 0.048 0.000 1.177 134 A CA -0.054 52.011 52.037 0.046 0.000 0.804 134 A CB 0.171 19.189 19.000 0.030 0.000 0.823 134 A HN 0.156 nan 8.150 nan 0.000 0.482 135 R N -2.425 118.112 120.500 0.062 0.000 3.741 135 R HA -0.259 4.081 4.340 -0.000 0.000 0.292 135 R C 1.037 177.360 176.300 0.038 0.000 1.176 135 R CA 0.863 56.997 56.100 0.056 0.000 0.794 135 R CB -2.762 27.568 30.300 0.050 0.000 1.213 135 R HN 0.827 nan 8.270 nan 0.000 0.494 136 A N -1.063 121.777 122.820 0.032 0.000 2.225 136 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 136 A C 0.725 178.322 177.584 0.023 0.000 1.164 136 A CA 1.124 53.175 52.037 0.023 0.000 0.710 136 A CB 0.167 19.178 19.000 0.018 0.000 0.780 136 A HN 0.447 nan 8.150 nan 0.000 0.473 137 C N -1.505 117.814 119.300 0.032 0.000 2.446 137 C HA 0.560 5.020 4.460 -0.000 0.000 0.329 137 C C 0.744 175.759 174.990 0.042 0.000 1.166 137 C CA -0.619 58.418 59.018 0.031 0.000 1.341 137 C CB 1.141 28.900 27.740 0.032 0.000 1.970 137 C HN 0.655 nan 8.230 nan 0.000 0.452 138 Q N 0.351 120.169 119.800 0.029 0.000 2.384 138 Q HA 0.177 4.517 4.340 -0.000 0.000 0.264 138 Q C 0.243 176.254 176.000 0.020 0.000 0.825 138 Q CA 0.179 56.000 55.803 0.029 0.000 0.984 138 Q CB 0.768 29.517 28.738 0.020 0.000 1.183 138 Q HN 0.628 nan 8.270 nan 0.000 0.537 139 R N 1.554 122.058 120.500 0.007 0.000 2.575 139 R HA 0.366 4.705 4.340 -0.000 0.000 0.281 139 R C -1.094 175.193 176.300 -0.022 0.000 1.272 139 R CA -0.186 55.910 56.100 -0.007 0.000 1.417 139 R CB 1.316 31.608 30.300 -0.014 0.000 1.121 139 R HN -0.117 nan 8.270 nan 0.000 0.583 140 V N 3.216 123.123 119.914 -0.012 0.000 2.465 140 V HA 0.239 4.359 4.120 -0.000 0.000 0.279 140 V C 0.349 176.411 176.094 -0.053 0.000 1.045 140 V CA -0.677 61.610 62.300 -0.022 0.000 0.938 140 V CB 1.805 33.635 31.823 0.012 0.000 0.986 140 V HN 0.297 nan 8.190 nan 0.000 0.467 141 V N 5.728 125.575 119.914 -0.112 0.000 2.435 141 V HA 0.489 4.609 4.120 -0.000 0.000 0.290 141 V C -0.107 175.941 176.094 -0.077 0.000 1.030 141 V CA -0.481 61.723 62.300 -0.159 0.000 0.881 141 V CB 1.834 33.370 31.823 -0.478 0.000 0.983 141 V HN 0.613 nan 8.190 nan 0.000 0.445 142 V N 5.974 125.903 119.914 0.025 0.000 2.555 142 V HA 0.564 4.684 4.120 -0.000 0.000 0.302 142 V C -0.170 176.023 176.094 0.165 0.000 1.038 142 V CA -0.524 61.825 62.300 0.082 0.000 0.887 142 V CB 1.833 33.708 31.823 0.086 0.000 0.991 142 V HN 0.835 nan 8.190 nan 0.000 0.434 143 M N 5.299 124.994 119.600 0.159 0.000 2.321 143 M HA 0.745 5.225 4.480 -0.000 0.000 0.315 143 M C -0.996 175.470 176.300 0.276 0.000 1.052 143 M CA -0.810 54.633 55.300 0.238 0.000 0.936 143 M CB 2.155 34.808 32.600 0.088 0.000 1.639 143 M HN 0.587 nan 8.290 nan 0.000 0.433 144 V N -0.130 120.004 119.914 0.366 0.000 2.841 144 V HA 1.095 5.215 4.120 -0.000 0.000 0.310 144 V C -0.484 175.730 176.094 0.202 0.000 1.090 144 V CA -0.351 62.091 62.300 0.237 0.000 0.930 144 V CB 1.419 33.332 31.823 0.150 0.000 1.014 144 V HN 0.949 nan 8.190 nan 0.000 0.425 145 G N 1.219 110.074 108.800 0.093 0.000 3.243 145 G HA2 0.672 4.632 3.960 -0.000 0.000 0.248 145 G HA3 0.672 4.632 3.960 -0.000 0.000 0.248 145 G C 0.824 175.707 174.900 -0.029 0.000 1.267 145 G CA -0.071 45.014 45.100 -0.024 0.000 0.906 145 G HN 1.437 nan 8.290 nan 0.000 0.592 146 A N -0.630 122.152 122.820 -0.064 0.000 1.986 146 A HA 0.074 4.393 4.320 -0.000 0.000 0.220 146 A C 2.602 180.166 177.584 -0.034 0.000 1.171 146 A CA 2.676 54.680 52.037 -0.055 0.000 0.640 146 A CB -1.293 17.665 19.000 -0.070 0.000 0.811 146 A HN 1.454 nan 8.150 nan 0.000 0.451 147 G N 1.178 109.962 108.800 -0.027 0.000 2.624 147 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.221 147 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.221 147 G C 1.384 176.265 174.900 -0.033 0.000 1.169 147 G CA 1.496 46.581 45.100 -0.024 0.000 0.771 147 G HN 1.150 nan 8.290 nan 0.000 0.598 148 I N -2.038 118.508 120.570 -0.041 0.000 3.605 148 I HA 0.401 4.571 4.170 -0.000 0.000 0.301 148 I C 1.630 177.689 176.117 -0.097 0.000 1.267 148 I CA 1.196 62.438 61.300 -0.097 0.000 1.236 148 I CB 0.506 38.416 38.000 -0.150 0.000 1.010 148 I HN 0.103 nan 8.210 nan 0.000 0.491 149 S N -0.241 115.452 115.700 -0.012 0.000 2.651 149 S HA 0.087 4.557 4.470 -0.000 0.000 0.259 149 S C 1.584 176.196 174.600 0.020 0.000 1.073 149 S CA 0.494 58.733 58.200 0.065 0.000 1.090 149 S CB 0.030 63.264 63.200 0.056 0.000 1.042 149 S HN 0.543 nan 8.310 nan 0.000 0.581 150 T N 2.895 117.443 114.554 -0.010 0.000 2.951 150 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 150 T C -1.072 173.628 174.700 0.000 0.000 1.073 150 T CA 0.890 62.978 62.100 -0.020 0.000 1.134 150 T CB -1.207 67.644 68.868 -0.028 0.000 0.884 150 T HN 0.362 nan 8.240 nan 0.000 0.479 151 P HA 0.036 nan 4.420 nan 0.000 0.219 151 P C 1.436 178.779 177.300 0.071 0.000 1.146 151 P CA 0.872 63.989 63.100 0.027 0.000 0.808 151 P CB -0.074 31.639 31.700 0.021 0.000 0.779 152 S N -1.931 113.824 115.700 0.091 0.000 2.527 152 S HA 0.204 4.674 4.470 -0.000 0.000 0.222 152 S C 1.614 176.288 174.600 0.123 0.000 0.985 152 S CA 0.891 59.166 58.200 0.126 0.000 0.921 152 S CB -0.610 62.668 63.200 0.130 0.000 0.772 152 S HN 0.340 nan 8.310 nan 0.000 0.529 153 G N 1.243 110.068 108.800 0.041 0.000 2.141 153 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 153 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 153 G C -0.047 174.765 174.900 -0.148 0.000 0.984 153 G CA -0.446 44.681 45.100 0.046 0.000 0.660 153 G HN 0.352 nan 8.290 nan 0.000 0.525 154 I N 2.989 123.325 120.570 -0.389 0.000 2.943 154 I HA 0.151 4.321 4.170 -0.000 0.000 0.296 154 I C -1.074 174.919 176.117 -0.206 0.000 1.220 154 I CA -1.966 59.028 61.300 -0.510 0.000 1.409 154 I CB -0.093 37.713 38.000 -0.323 0.000 1.374 154 I HN 0.084 nan 8.210 nan 0.000 0.545 155 P HA 0.121 nan 4.420 nan 0.000 0.290 155 P C -0.416 176.914 177.300 0.051 0.000 1.276 155 P CA -0.581 62.519 63.100 -0.000 0.000 0.808 155 P CB 0.955 32.699 31.700 0.073 0.000 0.966 156 D N 2.996 123.415 120.400 0.032 0.000 2.382 156 D HA -0.028 4.611 4.640 -0.000 0.000 0.259 156 D C 1.059 177.413 176.300 0.091 0.000 1.224 156 D CA -0.152 53.872 54.000 0.039 0.000 0.894 156 D CB 0.406 41.164 40.800 -0.070 0.000 1.127 156 D HN 0.317 nan 8.370 nan 0.000 0.487 157 F N 4.267 124.282 119.950 0.108 0.000 2.269 157 F HA -0.057 4.469 4.527 -0.000 0.000 0.301 157 F C 2.044 178.012 175.800 0.280 0.000 1.082 157 F CA 0.514 58.621 58.000 0.178 0.000 1.360 157 F CB -0.280 38.818 39.000 0.162 0.000 1.041 157 F HN 0.298 nan 8.300 nan 0.000 0.512 158 R N 0.646 120.709 120.500 -0.728 0.000 2.317 158 R HA 0.222 4.562 4.340 -0.000 0.000 0.208 158 R C -0.025 176.179 176.300 -0.159 0.000 0.914 158 R CA 0.177 55.978 56.100 -0.498 0.000 1.060 158 R CB -0.183 29.599 30.300 -0.865 0.000 1.015 158 R HN 0.203 nan 8.270 nan 0.000 0.498 159 S N 2.332 117.909 115.700 -0.206 0.000 2.429 159 S HA 0.417 4.887 4.470 -0.000 0.000 0.302 159 S C -2.460 171.674 174.600 -0.776 0.000 1.115 159 S CA -2.013 55.979 58.200 -0.347 0.000 1.095 159 S CB 1.412 64.481 63.200 -0.218 0.000 0.987 159 S HN 0.113 nan 8.310 nan 0.000 0.474 160 P HA 0.285 nan 4.420 nan 0.000 0.268 160 P C 0.705 177.666 177.300 -0.565 0.000 1.204 160 P CA 0.602 62.887 63.100 -1.360 0.000 0.768 160 P CB 0.565 31.901 31.700 -0.607 0.000 0.842 161 G N 1.104 109.718 108.800 -0.311 0.000 2.205 161 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.180 161 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.180 161 G C 0.124 175.024 174.900 0.000 0.000 1.004 161 G CA 0.145 45.191 45.100 -0.090 0.000 0.670 161 G HN 0.743 nan 8.290 nan 0.000 0.496 162 S N -0.288 115.447 115.700 0.058 0.000 2.690 162 S HA 0.705 5.175 4.470 -0.000 0.000 0.291 162 S C 1.615 176.308 174.600 0.155 0.000 1.138 162 S CA 0.442 58.708 58.200 0.110 0.000 1.013 162 S CB 1.686 64.956 63.200 0.116 0.000 1.053 162 S HN 1.266 nan 8.310 nan 0.000 0.539 163 G N 0.404 109.279 108.800 0.125 0.000 2.446 163 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 163 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 163 G C 1.171 176.152 174.900 0.136 0.000 1.168 163 G CA 0.955 46.124 45.100 0.114 0.000 0.771 163 G HN 0.626 nan 8.290 nan 0.000 0.551 164 L N -0.295 121.022 121.223 0.156 0.000 1.971 164 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 164 L C 2.487 179.470 176.870 0.189 0.000 1.072 164 L CA 2.137 57.076 54.840 0.165 0.000 0.758 164 L CB -1.072 41.099 42.059 0.187 0.000 0.889 164 L HN 0.336 nan 8.230 nan 0.000 0.433 165 Y N 0.133 120.495 120.300 0.103 0.000 2.062 165 Y HA -0.381 4.169 4.550 -0.000 0.000 0.276 165 Y C 2.732 178.687 175.900 0.092 0.000 1.189 165 Y CA 2.342 60.500 58.100 0.096 0.000 1.130 165 Y CB -0.658 37.839 38.460 0.060 0.000 0.959 165 Y HN 0.337 nan 8.280 nan 0.000 0.499 166 S N 0.435 116.224 115.700 0.147 0.000 2.353 166 S HA -0.237 4.233 4.470 -0.000 0.000 0.222 166 S C 1.716 176.327 174.600 0.019 0.000 1.035 166 S CA 1.417 59.652 58.200 0.059 0.000 1.025 166 S CB -0.554 62.697 63.200 0.085 0.000 0.902 166 S HN 0.544 nan 8.310 nan 0.000 0.440 167 N N 1.518 120.254 118.700 0.061 0.000 2.192 167 N HA -0.030 4.709 4.740 -0.000 0.000 0.188 167 N C 1.505 177.106 175.510 0.152 0.000 1.013 167 N CA 0.890 53.988 53.050 0.079 0.000 0.863 167 N CB -0.488 38.062 38.487 0.105 0.000 0.990 167 N HN 0.372 nan 8.380 nan 0.000 0.430 168 L N 0.293 121.587 121.223 0.119 0.000 2.341 168 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 168 L C 2.258 179.204 176.870 0.127 0.000 1.115 168 L CA 0.474 55.417 54.840 0.172 0.000 0.820 168 L CB -0.141 41.949 42.059 0.051 0.000 0.944 168 L HN 0.169 nan 8.230 nan 0.000 0.452 169 Q N -0.222 119.558 119.800 -0.034 0.000 2.311 169 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 169 Q C 1.965 177.961 176.000 -0.007 0.000 0.954 169 Q CA 0.854 56.610 55.803 -0.078 0.000 0.885 169 Q CB 0.255 28.901 28.738 -0.153 0.000 0.963 169 Q HN 0.501 nan 8.270 nan 0.000 0.471 170 Q N -1.049 118.735 119.800 -0.026 0.000 2.378 170 Q HA -0.046 4.294 4.340 -0.000 0.000 0.205 170 Q C -0.357 175.536 176.000 -0.179 0.000 0.954 170 Q CA 0.344 56.070 55.803 -0.128 0.000 0.901 170 Q CB 0.315 28.929 28.738 -0.205 0.000 0.981 170 Q HN 0.316 nan 8.270 nan 0.000 0.483 171 Y N -0.053 120.258 120.300 0.019 0.000 2.282 171 Y HA 0.050 4.600 4.550 -0.000 0.000 0.335 171 Y C 0.578 176.521 175.900 0.073 0.000 1.335 171 Y CA -0.680 57.454 58.100 0.057 0.000 1.529 171 Y CB 0.451 38.965 38.460 0.090 0.000 1.429 171 Y HN -0.171 nan 8.280 nan 0.000 0.563 172 D N 1.165 121.769 120.400 0.341 0.000 2.741 172 D HA 0.223 4.863 4.640 -0.000 0.000 0.233 172 D C -1.312 175.181 176.300 0.323 0.000 1.160 172 D CA 0.163 54.319 54.000 0.260 0.000 1.003 172 D CB -0.786 40.158 40.800 0.239 0.000 1.064 172 D HN 0.311 nan 8.370 nan 0.000 0.503 173 L N 2.399 123.731 121.223 0.181 0.000 2.295 173 L HA 0.396 4.736 4.340 -0.000 0.000 0.285 173 L C -0.809 176.020 176.870 -0.068 0.000 1.035 173 L CA -1.613 53.212 54.840 -0.025 0.000 0.806 173 L CB 1.870 43.845 42.059 -0.139 0.000 1.214 173 L HN 0.144 nan 8.230 nan 0.000 0.426 174 P HA -0.109 nan 4.420 nan 0.000 0.218 174 P C -0.752 176.601 177.300 0.088 0.000 1.149 174 P CA 1.438 64.507 63.100 -0.053 0.000 0.817 174 P CB 0.158 31.797 31.700 -0.102 0.000 0.785 175 Y N -6.838 113.425 120.300 -0.063 0.000 2.895 175 Y HA 0.459 5.009 4.550 -0.000 0.000 0.339 175 Y C -2.403 173.497 175.900 0.000 0.000 1.363 175 Y CA -2.026 56.063 58.100 -0.019 0.000 1.085 175 Y CB -0.596 37.860 38.460 -0.007 0.000 1.500 175 Y HN -0.460 nan 8.280 nan 0.000 0.442 176 P HA -0.029 nan 4.420 nan 0.000 0.216 176 P C 0.614 178.229 177.300 0.526 0.000 1.153 176 P CA 2.082 65.382 63.100 0.334 0.000 0.844 176 P CB 0.290 32.160 31.700 0.285 0.000 0.787 177 E N -0.420 120.169 120.200 0.648 0.000 2.338 177 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 177 E C 2.007 178.938 176.600 0.552 0.000 1.007 177 E CA 0.841 57.727 56.400 0.809 0.000 0.849 177 E CB -0.864 29.275 29.700 0.732 0.000 0.774 177 E HN 0.112 nan 8.360 nan 0.000 0.506 178 A N 1.504 124.317 122.820 -0.012 0.000 1.958 178 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 178 A C 2.210 179.660 177.584 -0.224 0.000 1.178 178 A CA 1.667 53.449 52.037 -0.425 0.000 0.642 178 A CB -1.096 17.188 19.000 -1.193 0.000 0.816 178 A HN 0.525 nan 8.150 nan 0.000 0.453 179 I N -5.173 115.276 120.570 -0.201 0.000 3.010 179 I HA -0.051 4.119 4.170 -0.000 0.000 0.271 179 I C 1.205 176.991 176.117 -0.551 0.000 1.293 179 I CA 1.231 62.370 61.300 -0.268 0.000 1.452 179 I CB -0.327 37.444 38.000 -0.383 0.000 1.082 179 I HN 0.135 nan 8.210 nan 0.000 0.484 180 F N 1.851 121.641 119.950 -0.266 0.000 2.639 180 F HA 0.355 4.882 4.527 -0.000 0.000 0.302 180 F C 0.537 176.271 175.800 -0.111 0.000 1.097 180 F CA -0.402 57.147 58.000 -0.753 0.000 1.294 180 F CB 0.133 38.615 39.000 -0.862 0.000 1.027 180 F HN 0.088 nan 8.300 nan 0.000 0.550 181 E N 0.783 121.227 120.200 0.405 0.000 2.156 181 E HA 0.236 4.585 4.350 -0.000 0.000 0.279 181 E C 0.748 177.681 176.600 0.556 0.000 0.965 181 E CA -0.345 56.378 56.400 0.538 0.000 0.789 181 E CB 2.065 31.995 29.700 0.383 0.000 1.098 181 E HN 0.222 nan 8.360 nan 0.000 0.397 182 L N 3.680 125.185 121.223 0.469 0.000 2.046 182 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 182 L C -0.744 176.339 176.870 0.355 0.000 1.077 182 L CA 1.329 56.310 54.840 0.235 0.000 0.747 182 L CB -0.998 41.169 42.059 0.180 0.000 0.896 182 L HN 0.408 nan 8.230 nan 0.000 0.432 183 P HA -0.208 nan 4.420 nan 0.000 0.221 183 P C 1.202 178.709 177.300 0.345 0.000 1.145 183 P CA 1.525 64.831 63.100 0.344 0.000 0.795 183 P CB 0.015 31.869 31.700 0.258 0.000 0.775 184 F N -2.329 117.751 119.950 0.217 0.000 2.622 184 F HA 0.160 4.687 4.527 -0.000 0.000 0.288 184 F C 1.940 177.843 175.800 0.172 0.000 1.120 184 F CA -0.159 57.950 58.000 0.182 0.000 1.423 184 F CB -0.114 38.953 39.000 0.112 0.000 1.127 184 F HN -0.259 nan 8.300 nan 0.000 0.588 185 F N 0.340 120.410 119.950 0.199 0.000 2.095 185 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 185 F C 1.547 177.243 175.800 -0.172 0.000 1.104 185 F CA 1.875 59.827 58.000 -0.079 0.000 1.232 185 F CB -0.690 38.068 39.000 -0.404 0.000 0.987 185 F HN -0.058 nan 8.300 nan 0.000 0.475 186 F N -0.847 119.131 119.950 0.047 0.000 2.558 186 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 186 F C 2.385 178.122 175.800 -0.105 0.000 1.119 186 F CA 1.190 59.147 58.000 -0.073 0.000 1.451 186 F CB -1.012 38.019 39.000 0.051 0.000 1.091 186 F HN 0.155 nan 8.300 nan 0.000 0.563 187 H N -0.291 118.746 119.070 -0.055 0.000 2.317 187 H HA 0.046 4.602 4.556 -0.000 0.000 0.304 187 H C 0.274 175.452 175.328 -0.250 0.000 1.067 187 H CA 1.440 57.377 56.048 -0.185 0.000 1.352 187 H CB 0.195 29.758 29.762 -0.332 0.000 1.398 187 H HN 0.052 nan 8.280 nan 0.000 0.510 188 N N -0.619 117.781 118.700 -0.500 0.000 2.519 188 N HA 0.168 4.908 4.740 -0.000 0.000 0.291 188 N C -2.714 172.621 175.510 -0.291 0.000 1.107 188 N CA -1.824 50.961 53.050 -0.442 0.000 0.904 188 N CB 2.066 40.280 38.487 -0.454 0.000 1.500 188 N HN 0.054 nan 8.380 nan 0.000 0.510 189 P HA 0.182 nan 4.420 nan 0.000 0.268 189 P C 0.365 177.731 177.300 0.111 0.000 1.329 189 P CA 0.135 63.049 63.100 -0.310 0.000 0.899 189 P CB 0.574 31.817 31.700 -0.761 0.000 1.378 190 K N 0.432 120.851 120.400 0.031 0.000 2.097 190 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 190 K C -0.722 175.788 176.600 -0.150 0.000 1.050 190 K CA 1.498 57.836 56.287 0.084 0.000 0.938 190 K CB -1.581 31.021 32.500 0.170 0.000 0.718 190 K HN 0.222 nan 8.250 nan 0.000 0.442 191 P HA -0.190 nan 4.420 nan 0.000 0.214 191 P C 1.294 178.438 177.300 -0.260 0.000 1.163 191 P CA 1.093 63.772 63.100 -0.700 0.000 0.883 191 P CB -0.085 31.356 31.700 -0.432 0.000 0.788 192 F N -0.744 119.063 119.950 -0.239 0.000 2.161 192 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 192 F C 1.813 177.437 175.800 -0.292 0.000 1.089 192 F CA 1.476 59.283 58.000 -0.322 0.000 1.282 192 F CB -0.813 38.050 39.000 -0.227 0.000 1.010 192 F HN -0.231 nan 8.300 nan 0.000 0.485 193 F N 0.341 120.267 119.950 -0.039 0.000 2.407 193 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 193 F C 2.489 178.178 175.800 -0.185 0.000 1.097 193 F CA 1.403 59.325 58.000 -0.130 0.000 1.422 193 F CB -1.359 37.671 39.000 0.050 0.000 1.067 193 F HN -0.108 nan 8.300 nan 0.000 0.539 194 T N 0.733 115.291 114.554 0.006 0.000 2.652 194 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 194 T C 2.144 176.782 174.700 -0.102 0.000 1.039 194 T CA 1.606 63.708 62.100 0.003 0.000 1.153 194 T CB -0.655 68.266 68.868 0.089 0.000 0.863 194 T HN 0.181 nan 8.240 nan 0.000 0.428 195 L N 0.971 122.054 121.223 -0.233 0.000 2.012 195 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 195 L C 2.604 179.268 176.870 -0.343 0.000 1.073 195 L CA 2.045 56.713 54.840 -0.287 0.000 0.748 195 L CB -0.698 41.080 42.059 -0.467 0.000 0.891 195 L HN 0.252 nan 8.230 nan 0.000 0.431 196 A N -0.677 121.844 122.820 -0.498 0.000 1.902 196 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 196 A C 2.418 179.827 177.584 -0.292 0.000 1.181 196 A CA 1.966 53.712 52.037 -0.484 0.000 0.623 196 A CB -0.651 18.200 19.000 -0.247 0.000 0.818 196 A HN 0.509 nan 8.150 nan 0.000 0.443 197 K N -0.423 119.866 120.400 -0.185 0.000 2.103 197 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 197 K C 1.985 178.536 176.600 -0.082 0.000 1.048 197 K CA 1.928 58.122 56.287 -0.155 0.000 0.930 197 K CB -0.093 32.355 32.500 -0.088 0.000 0.716 197 K HN 0.485 nan 8.250 nan 0.000 0.444 198 E N 0.290 120.456 120.200 -0.056 0.000 2.112 198 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 198 E C 1.581 178.248 176.600 0.113 0.000 0.979 198 E CA 0.884 57.309 56.400 0.043 0.000 0.814 198 E CB 0.118 29.860 29.700 0.069 0.000 0.762 198 E HN 0.325 nan 8.360 nan 0.000 0.460 199 L N 0.002 121.197 121.223 -0.047 0.000 2.585 199 L HA 0.164 4.504 4.340 -0.000 0.000 0.226 199 L C 0.144 176.931 176.870 -0.138 0.000 1.113 199 L CA -0.353 54.449 54.840 -0.063 0.000 0.876 199 L CB 0.009 41.979 42.059 -0.148 0.000 1.072 199 L HN 0.153 nan 8.230 nan 0.000 0.468 200 Y N 2.269 122.352 120.300 -0.362 0.000 2.788 200 Y HA -0.041 4.509 4.550 0.000 0.000 0.341 200 Y C -1.671 174.180 175.900 -0.081 0.000 1.258 200 Y CA -1.857 56.065 58.100 -0.297 0.000 1.503 200 Y CB -0.046 38.288 38.460 -0.210 0.000 1.325 200 Y HN -0.072 nan 8.280 nan 0.000 0.614 201 P HA 0.086 nan 4.420 nan 0.000 0.258 201 P C 0.271 177.589 177.300 0.031 0.000 1.187 201 P CA 1.898 64.966 63.100 -0.053 0.000 0.767 201 P CB 0.098 31.727 31.700 -0.120 0.000 0.770 202 G N 3.386 112.211 108.800 0.042 0.000 2.318 202 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.172 202 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.172 202 G C 0.801 175.689 174.900 -0.019 0.000 1.002 202 G CA -0.352 44.762 45.100 0.025 0.000 0.697 202 G HN 0.460 nan 8.290 nan 0.000 0.483 203 N N -0.323 118.353 118.700 -0.040 0.000 2.280 203 N HA 0.394 5.134 4.740 -0.000 0.000 0.192 203 N C -0.610 174.552 175.510 -0.580 0.000 1.109 203 N CA 0.525 53.413 53.050 -0.272 0.000 0.855 203 N CB 0.345 38.666 38.487 -0.276 0.000 0.974 203 N HN 0.491 nan 8.380 nan 0.000 0.482 204 Y N -0.271 120.033 120.300 0.005 0.000 2.482 204 Y HA 0.359 4.909 4.550 -0.000 0.000 0.334 204 Y C -0.533 175.365 175.900 -0.003 0.000 1.091 204 Y CA -1.155 56.949 58.100 0.006 0.000 1.027 204 Y CB 1.511 39.973 38.460 0.003 0.000 1.306 204 Y HN -0.338 nan 8.280 nan 0.000 0.446 205 K N 3.617 124.122 120.400 0.176 0.000 2.110 205 K HA 0.513 4.833 4.320 -0.000 0.000 0.263 205 K C -2.734 173.913 176.600 0.077 0.000 0.975 205 K CA -1.957 54.400 56.287 0.116 0.000 0.895 205 K CB 0.976 33.556 32.500 0.133 0.000 1.060 205 K HN 0.218 nan 8.250 nan 0.000 0.448 206 P HA -0.072 nan 4.420 nan 0.000 0.267 206 P C -0.962 176.452 177.300 0.190 0.000 1.200 206 P CA -0.060 62.919 63.100 -0.202 0.000 0.772 206 P CB 0.419 31.805 31.700 -0.523 0.000 0.855 207 N N 0.328 119.291 118.700 0.439 0.000 2.643 207 N HA 0.181 4.921 4.740 -0.000 0.000 0.305 207 N C 0.745 176.491 175.510 0.394 0.000 1.283 207 N CA -0.818 52.461 53.050 0.381 0.000 0.946 207 N CB -0.297 38.342 38.487 0.253 0.000 1.149 207 N HN 0.083 nan 8.380 nan 0.000 0.600 208 V N -0.443 119.650 119.914 0.299 0.000 2.427 208 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 208 V C 1.575 177.825 176.094 0.261 0.000 1.051 208 V CA 2.452 64.943 62.300 0.317 0.000 1.048 208 V CB -1.295 30.648 31.823 0.200 0.000 0.666 208 V HN 0.833 nan 8.190 nan 0.000 0.456 209 T N -0.231 114.389 114.554 0.111 0.000 2.699 209 T HA -0.226 4.123 4.350 -0.000 0.000 0.268 209 T C 1.692 176.436 174.700 0.074 0.000 1.036 209 T CA 2.035 64.171 62.100 0.061 0.000 1.147 209 T CB -0.504 68.293 68.868 -0.119 0.000 0.862 209 T HN 0.686 nan 8.240 nan 0.000 0.446 210 H N -0.261 118.851 119.070 0.071 0.000 2.293 210 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 210 H C 2.257 177.546 175.328 -0.064 0.000 1.082 210 H CA 1.594 57.596 56.048 -0.076 0.000 1.308 210 H CB -0.673 28.917 29.762 -0.286 0.000 1.375 210 H HN 0.428 nan 8.280 nan 0.000 0.495 211 Y N 0.086 120.556 120.300 0.284 0.000 2.293 211 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 211 Y C 2.574 178.622 175.900 0.247 0.000 1.137 211 Y CA 0.748 58.980 58.100 0.218 0.000 1.202 211 Y CB -0.683 37.889 38.460 0.187 0.000 0.990 211 Y HN 0.084 nan 8.280 nan 0.000 0.537 212 F N 0.251 120.364 119.950 0.272 0.000 2.161 212 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 212 F C 1.604 177.542 175.800 0.231 0.000 1.089 212 F CA 1.476 59.626 58.000 0.250 0.000 1.282 212 F CB -0.566 38.547 39.000 0.187 0.000 1.010 212 F HN -0.032 nan 8.300 nan 0.000 0.485 213 L N -0.181 121.011 121.223 -0.052 0.000 2.179 213 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 213 L C 2.497 179.333 176.870 -0.057 0.000 1.096 213 L CA 1.073 55.801 54.840 -0.186 0.000 0.779 213 L CB -0.635 41.400 42.059 -0.040 0.000 0.922 213 L HN 0.055 nan 8.230 nan 0.000 0.443 214 R N 0.651 121.180 120.500 0.049 0.000 2.148 214 R HA -0.161 4.179 4.340 -0.000 0.000 0.227 214 R C 2.009 178.371 176.300 0.104 0.000 1.103 214 R CA 1.270 57.437 56.100 0.111 0.000 0.983 214 R CB -0.391 30.008 30.300 0.165 0.000 0.874 214 R HN 0.179 nan 8.270 nan 0.000 0.451 215 L N -0.118 121.141 121.223 0.061 0.000 2.068 215 L HA 0.094 4.434 4.340 -0.000 0.000 0.204 215 L C 1.881 178.680 176.870 -0.119 0.000 1.076 215 L CA 1.425 56.255 54.840 -0.016 0.000 0.753 215 L CB -0.765 41.354 42.059 0.100 0.000 0.910 215 L HN 0.333 nan 8.230 nan 0.000 0.439 216 L N -0.834 120.324 121.223 -0.108 0.000 2.079 216 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 216 L C 2.598 179.452 176.870 -0.026 0.000 1.081 216 L CA 1.991 56.788 54.840 -0.072 0.000 0.752 216 L CB -0.617 41.325 42.059 -0.194 0.000 0.896 216 L HN 0.541 nan 8.230 nan 0.000 0.433 217 H N -0.743 118.271 119.070 -0.092 0.000 2.326 217 H HA -0.156 4.400 4.556 -0.000 0.000 0.301 217 H C 1.858 177.146 175.328 -0.067 0.000 1.081 217 H CA 2.110 58.120 56.048 -0.064 0.000 1.334 217 H CB -0.178 29.556 29.762 -0.046 0.000 1.385 217 H HN 0.325 nan 8.280 nan 0.000 0.504 218 D N 0.696 120.951 120.400 -0.243 0.000 2.116 218 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 218 D C 1.606 177.742 176.300 -0.273 0.000 0.998 218 D CA 1.507 55.333 54.000 -0.291 0.000 0.836 218 D CB -0.209 40.498 40.800 -0.155 0.000 0.951 218 D HN 0.488 nan 8.370 nan 0.000 0.449 219 K N -0.179 120.071 120.400 -0.251 0.000 2.555 219 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 219 K C 1.007 177.520 176.600 -0.144 0.000 1.032 219 K CA 0.481 56.638 56.287 -0.217 0.000 1.004 219 K CB 0.188 32.515 32.500 -0.289 0.000 0.804 219 K HN 0.152 nan 8.250 nan 0.000 0.496 220 G N 1.640 110.340 108.800 -0.167 0.000 2.246 220 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.273 220 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.273 220 G C 0.365 175.244 174.900 -0.035 0.000 1.055 220 G CA 0.001 45.034 45.100 -0.111 0.000 0.851 220 G HN 0.327 nan 8.290 nan 0.000 0.500 221 L N -1.436 119.782 121.223 -0.008 0.000 2.664 221 L HA 0.403 4.743 4.340 -0.000 0.000 0.233 221 L C 1.094 177.982 176.870 0.030 0.000 1.113 221 L CA -0.382 54.475 54.840 0.028 0.000 0.896 221 L CB 0.313 42.416 42.059 0.074 0.000 1.163 221 L HN 0.279 nan 8.230 nan 0.000 0.497 222 L N 0.751 122.001 121.223 0.045 0.000 2.278 222 L HA 0.140 4.480 4.340 -0.000 0.000 0.287 222 L C 0.625 177.520 176.870 0.041 0.000 1.072 222 L CA 0.229 55.097 54.840 0.047 0.000 0.819 222 L CB 1.108 43.216 42.059 0.082 0.000 1.176 222 L HN -0.068 nan 8.230 nan 0.000 0.435 223 L N 4.191 125.420 121.223 0.010 0.000 2.071 223 L HA 0.310 4.649 4.340 -0.000 0.000 0.201 223 L C 0.532 177.402 176.870 -0.000 0.000 1.076 223 L CA 1.075 55.915 54.840 0.001 0.000 0.755 223 L CB -0.205 41.839 42.059 -0.026 0.000 0.915 223 L HN 0.809 nan 8.230 nan 0.000 0.445 224 R N -1.167 119.336 120.500 0.004 0.000 2.629 224 R HA 0.515 4.854 4.340 -0.000 0.000 0.266 224 R C -2.121 174.203 176.300 0.040 0.000 1.051 224 R CA -0.493 55.604 56.100 -0.005 0.000 0.895 224 R CB 0.976 31.300 30.300 0.040 0.000 1.246 224 R HN -0.020 nan 8.270 nan 0.000 0.459 225 L N 4.273 125.481 121.223 -0.024 0.000 2.318 225 L HA 0.520 4.860 4.340 -0.000 0.000 0.277 225 L C -1.747 175.165 176.870 0.070 0.000 1.008 225 L CA -0.347 54.533 54.840 0.067 0.000 0.846 225 L CB 0.660 42.736 42.059 0.029 0.000 1.220 225 L HN 0.645 nan 8.230 nan 0.000 0.423 226 Y N 3.219 123.605 120.300 0.144 0.000 2.336 226 Y HA 0.545 5.095 4.550 -0.000 0.000 0.335 226 Y C 0.907 177.018 175.900 0.352 0.000 1.046 226 Y CA 0.058 58.313 58.100 0.257 0.000 1.198 226 Y CB 1.569 40.190 38.460 0.268 0.000 1.182 226 Y HN 0.633 nan 8.280 nan 0.000 0.502 227 T N 2.829 117.641 114.554 0.430 0.000 2.893 227 T HA 0.230 4.580 4.350 -0.000 0.000 0.291 227 T C 0.144 174.963 174.700 0.198 0.000 1.028 227 T CA -0.627 61.658 62.100 0.308 0.000 0.995 227 T CB 1.318 70.285 68.868 0.166 0.000 1.051 227 T HN 0.764 nan 8.240 nan 0.000 0.470 228 Q N 2.027 121.823 119.800 -0.007 0.000 2.282 228 Q HA 0.216 4.556 4.340 -0.000 0.000 0.206 228 Q C -0.151 175.699 176.000 -0.249 0.000 0.878 228 Q CA -0.221 55.453 55.803 -0.216 0.000 0.944 228 Q CB 0.387 28.787 28.738 -0.563 0.000 1.100 228 Q HN 0.450 nan 8.270 nan 0.000 0.509 229 N N 1.173 119.817 118.700 -0.093 0.000 2.487 229 N HA 0.206 4.946 4.740 -0.000 0.000 0.292 229 N C 0.819 176.304 175.510 -0.041 0.000 1.108 229 N CA -0.113 52.886 53.050 -0.084 0.000 0.956 229 N CB 1.268 39.752 38.487 -0.006 0.000 1.176 229 N HN 0.150 nan 8.380 nan 0.000 0.484 230 I N -2.237 118.318 120.570 -0.026 0.000 4.057 230 I HA 0.159 4.329 4.170 -0.000 0.000 0.334 230 I C 0.877 177.103 176.117 0.181 0.000 1.308 230 I CA -0.057 61.264 61.300 0.035 0.000 1.125 230 I CB -0.065 37.942 38.000 0.012 0.000 1.034 230 I HN 0.264 nan 8.210 nan 0.000 0.401 231 D N 2.148 122.622 120.400 0.124 0.000 2.351 231 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 231 D C 1.850 178.203 176.300 0.089 0.000 0.968 231 D CA 1.122 55.187 54.000 0.108 0.000 0.899 231 D CB -0.406 40.397 40.800 0.004 0.000 0.907 231 D HN 0.491 nan 8.370 nan 0.000 0.514 232 G N -0.135 108.709 108.800 0.072 0.000 2.155 232 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.257 232 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.257 232 G C 0.951 175.827 174.900 -0.040 0.000 0.983 232 G CA 0.589 45.708 45.100 0.031 0.000 0.676 232 G HN 0.447 nan 8.290 nan 0.000 0.528 233 L N -0.575 120.588 121.223 -0.100 0.000 2.275 233 L HA 0.011 4.351 4.340 -0.000 0.000 0.215 233 L C 2.677 179.375 176.870 -0.287 0.000 1.119 233 L CA 1.685 56.352 54.840 -0.289 0.000 0.790 233 L CB -0.339 41.333 42.059 -0.645 0.000 0.919 233 L HN 0.275 nan 8.230 nan 0.000 0.443 234 E N 0.241 120.378 120.200 -0.105 0.000 2.085 234 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 234 E C 2.285 178.843 176.600 -0.071 0.000 0.994 234 E CA 1.150 57.529 56.400 -0.035 0.000 0.801 234 E CB -0.107 29.610 29.700 0.028 0.000 0.743 234 E HN 0.333 nan 8.360 nan 0.000 0.453 235 R N -0.013 120.450 120.500 -0.062 0.000 2.066 235 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 235 R C 2.299 178.567 176.300 -0.053 0.000 1.131 235 R CA 1.284 57.352 56.100 -0.052 0.000 0.955 235 R CB -0.385 29.893 30.300 -0.036 0.000 0.851 235 R HN 0.075 nan 8.270 nan 0.000 0.432 236 V N 1.044 120.915 119.914 -0.071 0.000 2.490 236 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 236 V C 2.165 178.227 176.094 -0.053 0.000 1.061 236 V CA 2.011 64.279 62.300 -0.054 0.000 1.064 236 V CB -0.431 31.356 31.823 -0.060 0.000 0.670 236 V HN 0.456 nan 8.190 nan 0.000 0.461 237 S N 0.257 115.872 115.700 -0.143 0.000 2.603 237 S HA 0.192 4.662 4.470 -0.000 0.000 0.229 237 S C 1.528 176.133 174.600 0.009 0.000 0.972 237 S CA 0.680 58.776 58.200 -0.173 0.000 0.935 237 S CB 0.016 62.938 63.200 -0.463 0.000 0.769 237 S HN 1.317 nan 8.310 nan 0.000 0.536 238 G N 0.930 109.730 108.800 -0.001 0.000 2.165 238 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.226 238 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.226 238 G C -0.183 174.715 174.900 -0.003 0.000 1.035 238 G CA -0.016 45.100 45.100 0.026 0.000 0.744 238 G HN 0.598 nan 8.290 nan 0.000 0.501 239 I N 1.372 121.901 120.570 -0.068 0.000 2.342 239 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 239 I C -1.667 174.344 176.117 -0.176 0.000 1.010 239 I CA -2.364 58.821 61.300 -0.192 0.000 1.308 239 I CB 1.311 39.197 38.000 -0.190 0.000 1.400 239 I HN -0.087 nan 8.210 nan 0.000 0.488 240 P HA 0.074 nan 4.420 nan 0.000 0.271 240 P C 0.484 177.716 177.300 -0.113 0.000 1.218 240 P CA -0.234 62.792 63.100 -0.123 0.000 0.780 240 P CB 0.904 32.548 31.700 -0.093 0.000 0.901 241 A N 2.735 125.515 122.820 -0.068 0.000 1.986 241 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 241 A C 2.217 179.762 177.584 -0.066 0.000 1.171 241 A CA 2.456 54.458 52.037 -0.058 0.000 0.640 241 A CB -1.765 17.214 19.000 -0.036 0.000 0.811 241 A HN 0.648 nan 8.150 nan 0.000 0.451 242 S N -0.716 114.948 115.700 -0.060 0.000 2.419 242 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 242 S C 1.659 176.214 174.600 -0.075 0.000 1.019 242 S CA 1.479 59.648 58.200 -0.053 0.000 0.982 242 S CB -0.208 62.973 63.200 -0.032 0.000 0.789 242 S HN 0.494 nan 8.310 nan 0.000 0.490 243 K N 0.487 120.824 120.400 -0.105 0.000 2.393 243 K HA 0.367 4.687 4.320 -0.000 0.000 0.193 243 K C 0.244 176.765 176.600 -0.132 0.000 1.026 243 K CA 0.012 56.228 56.287 -0.119 0.000 1.064 243 K CB -0.089 32.304 32.500 -0.177 0.000 0.833 243 K HN 0.452 nan 8.250 nan 0.000 0.521 244 L N 0.737 121.886 121.223 -0.123 0.000 2.360 244 L HA 0.314 4.654 4.340 -0.000 0.000 0.271 244 L C -0.217 176.555 176.870 -0.163 0.000 1.057 244 L CA -0.866 53.901 54.840 -0.121 0.000 0.803 244 L CB 1.783 43.798 42.059 -0.072 0.000 1.207 244 L HN -0.351 nan 8.230 nan 0.000 0.445 245 V N 1.687 121.484 119.914 -0.195 0.000 2.398 245 V HA 0.196 4.316 4.120 -0.000 0.000 0.282 245 V C -0.449 175.669 176.094 0.040 0.000 1.014 245 V CA -0.520 61.687 62.300 -0.154 0.000 0.838 245 V CB 1.363 32.910 31.823 -0.460 0.000 1.018 245 V HN 0.694 nan 8.190 nan 0.000 0.432 246 E N 3.241 123.475 120.200 0.056 0.000 1.964 246 E HA 0.423 4.773 4.350 -0.000 0.000 0.264 246 E C 1.467 178.133 176.600 0.110 0.000 1.120 246 E CA 0.132 56.579 56.400 0.079 0.000 1.061 246 E CB 0.997 30.713 29.700 0.026 0.000 1.190 246 E HN 0.854 nan 8.360 nan 0.000 0.459 247 A N 1.723 124.664 122.820 0.202 0.000 1.954 247 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 247 A C 1.254 178.802 177.584 -0.059 0.000 1.199 247 A CA 1.793 53.919 52.037 0.147 0.000 0.657 247 A CB -0.389 18.748 19.000 0.230 0.000 0.823 247 A HN 0.579 nan 8.150 nan 0.000 0.463 248 H N -1.790 117.225 119.070 -0.092 0.000 2.520 248 H HA 0.443 4.999 4.556 -0.000 0.000 0.284 248 H C 1.151 176.401 175.328 -0.130 0.000 1.037 248 H CA 0.512 56.471 56.048 -0.148 0.000 1.168 248 H CB 0.121 29.758 29.762 -0.208 0.000 1.497 248 H HN 0.859 nan 8.280 nan 0.000 0.547 249 G N -0.425 108.369 108.800 -0.010 0.000 2.582 249 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.222 249 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.222 249 G C -0.373 174.460 174.900 -0.112 0.000 1.311 249 G CA -0.311 44.751 45.100 -0.063 0.000 0.915 249 G HN 0.470 nan 8.290 nan 0.000 0.528 250 T N -1.786 112.658 114.554 -0.183 0.000 2.843 250 T HA 0.649 4.999 4.350 -0.000 0.000 0.302 250 T C -0.048 174.437 174.700 -0.358 0.000 1.232 250 T CA 0.096 62.073 62.100 -0.204 0.000 1.009 250 T CB 1.194 70.022 68.868 -0.067 0.000 1.254 250 T HN 0.848 nan 8.240 nan 0.000 0.504 251 F N 1.424 121.370 119.950 -0.007 0.000 2.727 251 F HA 0.388 4.915 4.527 -0.000 0.000 0.302 251 F C 2.300 178.042 175.800 -0.097 0.000 1.097 251 F CA 0.160 58.137 58.000 -0.038 0.000 1.330 251 F CB -0.238 38.654 39.000 -0.180 0.000 1.084 251 F HN 0.697 nan 8.300 nan 0.000 0.578 252 A N -0.213 122.638 122.820 0.051 0.000 1.972 252 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 252 A C 1.345 178.967 177.584 0.064 0.000 1.169 252 A CA 1.521 53.573 52.037 0.024 0.000 0.635 252 A CB -0.649 18.356 19.000 0.009 0.000 0.810 252 A HN 0.306 nan 8.150 nan 0.000 0.446 253 S N -2.968 112.779 115.700 0.078 0.000 2.667 253 S HA 0.858 5.328 4.470 -0.000 0.000 0.292 253 S C -0.455 174.233 174.600 0.146 0.000 1.126 253 S CA -0.228 58.035 58.200 0.105 0.000 0.881 253 S CB 1.810 65.045 63.200 0.058 0.000 1.132 253 S HN 1.333 nan 8.310 nan 0.000 0.492 254 A N 0.407 123.336 122.820 0.181 0.000 2.564 254 A HA 0.941 5.261 4.320 -0.000 0.000 0.288 254 A C -0.866 176.829 177.584 0.184 0.000 1.164 254 A CA -0.891 51.278 52.037 0.219 0.000 0.712 254 A CB 1.477 20.672 19.000 0.325 0.000 1.303 254 A HN 0.900 nan 8.150 nan 0.000 0.418 255 T N 0.147 114.809 114.554 0.180 0.000 2.971 255 T HA 0.352 4.702 4.350 -0.000 0.000 0.304 255 T C -0.552 174.269 174.700 0.201 0.000 1.038 255 T CA -0.303 61.880 62.100 0.138 0.000 1.007 255 T CB 1.007 69.898 68.868 0.039 0.000 1.055 255 T HN 1.185 nan 8.240 nan 0.000 0.451 256 C N 4.175 123.628 119.300 0.255 0.000 2.633 256 C HA 0.180 4.640 4.460 -0.000 0.000 0.415 256 C C 2.295 177.382 174.990 0.161 0.000 1.393 256 C CA 0.662 59.824 59.018 0.240 0.000 1.700 256 C CB -1.115 26.789 27.740 0.273 0.000 2.541 256 C HN 1.067 nan 8.230 nan 0.000 0.603 257 T N 2.889 117.557 114.554 0.191 0.000 3.007 257 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 257 T C 1.272 176.054 174.700 0.137 0.000 1.107 257 T CA 1.618 63.842 62.100 0.206 0.000 1.118 257 T CB -0.142 68.969 68.868 0.405 0.000 0.889 257 T HN 0.639 nan 8.240 nan 0.000 0.506 258 V N 0.587 120.570 119.914 0.114 0.000 2.806 258 V HA 0.092 4.212 4.120 -0.000 0.000 0.239 258 V C 2.728 178.852 176.094 0.050 0.000 1.113 258 V CA 0.770 63.110 62.300 0.066 0.000 1.137 258 V CB 0.429 32.291 31.823 0.065 0.000 0.865 258 V HN 0.823 nan 8.190 nan 0.000 0.482 259 C N -1.236 118.104 119.300 0.067 0.000 3.228 259 C HA 0.327 4.787 4.460 -0.000 0.000 0.290 259 C C 1.166 176.175 174.990 0.032 0.000 1.301 259 C CA -0.250 58.796 59.018 0.048 0.000 1.703 259 C CB 0.257 28.034 27.740 0.062 0.000 2.141 259 C HN 0.588 nan 8.230 nan 0.000 0.656 260 Q N 0.116 119.941 119.800 0.042 0.000 2.429 260 Q HA -0.146 4.194 4.340 -0.000 0.000 0.232 260 Q C -0.257 175.720 176.000 -0.039 0.000 0.724 260 Q CA 1.144 56.953 55.803 0.010 0.000 1.287 260 Q CB -1.589 27.148 28.738 -0.003 0.000 1.429 260 Q HN 0.815 nan 8.270 nan 0.000 0.721 261 R N 1.115 121.581 120.500 -0.057 0.000 2.438 261 R HA 0.331 4.671 4.340 -0.000 0.000 0.287 261 R C -2.199 173.809 176.300 -0.488 0.000 1.077 261 R CA -1.436 54.514 56.100 -0.249 0.000 1.034 261 R CB 0.408 30.559 30.300 -0.248 0.000 0.993 261 R HN -0.101 nan 8.270 nan 0.000 0.459 262 P HA 0.215 nan 4.420 nan 0.000 0.285 262 P C -1.079 175.738 177.300 -0.806 0.000 1.259 262 P CA -0.005 62.827 63.100 -0.447 0.000 0.794 262 P CB 0.572 32.129 31.700 -0.238 0.000 0.940 263 F N 2.816 122.799 119.950 0.054 0.000 2.578 263 F HA 0.444 4.971 4.527 -0.000 0.000 0.311 263 F C -2.260 173.583 175.800 0.072 0.000 1.094 263 F CA -2.607 55.430 58.000 0.062 0.000 0.923 263 F CB 1.359 40.404 39.000 0.074 0.000 1.230 263 F HN 0.139 nan 8.300 nan 0.000 0.450 264 P HA 0.142 nan 4.420 nan 0.000 0.269 264 P C 0.796 178.222 177.300 0.210 0.000 1.215 264 P CA 0.160 63.365 63.100 0.175 0.000 0.780 264 P CB 0.847 32.628 31.700 0.135 0.000 0.898 265 G N 1.810 110.719 108.800 0.182 0.000 2.450 265 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 265 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 265 G C 1.110 176.174 174.900 0.273 0.000 1.130 265 G CA 0.650 45.895 45.100 0.242 0.000 0.760 265 G HN 0.449 nan 8.290 nan 0.000 0.557 266 E N 1.065 121.372 120.200 0.178 0.000 2.097 266 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 266 E C 2.100 178.783 176.600 0.139 0.000 1.000 266 E CA 1.318 57.813 56.400 0.158 0.000 0.804 266 E CB -0.310 29.452 29.700 0.104 0.000 0.740 266 E HN 0.316 nan 8.360 nan 0.000 0.454 267 D N -0.111 120.367 120.400 0.131 0.000 2.149 267 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 267 D C 1.705 178.017 176.300 0.020 0.000 0.990 267 D CA 1.171 55.209 54.000 0.065 0.000 0.839 267 D CB -0.112 40.726 40.800 0.063 0.000 0.948 267 D HN 0.460 nan 8.370 nan 0.000 0.460 268 I N -2.490 118.129 120.570 0.081 0.000 3.928 268 I HA 0.269 4.439 4.170 -0.000 0.000 0.335 268 I C 1.863 177.969 176.117 -0.018 0.000 1.325 268 I CA -0.270 61.041 61.300 0.017 0.000 1.107 268 I CB 0.207 38.248 38.000 0.068 0.000 1.014 268 I HN -0.194 nan 8.210 nan 0.000 0.400 269 R N 2.188 122.719 120.500 0.051 0.000 2.070 269 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 269 R C 2.408 178.646 176.300 -0.103 0.000 1.137 269 R CA 2.050 58.145 56.100 -0.008 0.000 0.945 269 R CB -0.323 30.073 30.300 0.159 0.000 0.845 269 R HN 0.495 nan 8.270 nan 0.000 0.430 270 A N 1.479 124.264 122.820 -0.058 0.000 1.903 270 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 270 A C 1.731 179.247 177.584 -0.113 0.000 1.191 270 A CA 2.166 54.160 52.037 -0.072 0.000 0.638 270 A CB -0.778 18.192 19.000 -0.052 0.000 0.823 270 A HN 0.485 nan 8.150 nan 0.000 0.451 271 D N -0.336 119.983 120.400 -0.134 0.000 2.104 271 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 271 D C 2.111 178.274 176.300 -0.229 0.000 0.994 271 D CA 1.656 55.550 54.000 -0.176 0.000 0.830 271 D CB -0.571 40.109 40.800 -0.199 0.000 0.959 271 D HN 0.262 nan 8.370 nan 0.000 0.452 272 V N 1.237 120.978 119.914 -0.287 0.000 2.307 272 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 272 V C 2.384 178.321 176.094 -0.261 0.000 1.045 272 V CA 1.185 63.279 62.300 -0.343 0.000 1.024 272 V CB -0.342 31.156 31.823 -0.542 0.000 0.651 272 V HN 0.172 nan 8.190 nan 0.000 0.449 273 M N 0.045 119.503 119.600 -0.237 0.000 2.374 273 M HA 0.013 4.492 4.480 -0.000 0.000 0.264 273 M C 1.842 178.077 176.300 -0.109 0.000 1.067 273 M CA 1.543 56.751 55.300 -0.154 0.000 1.103 273 M CB -1.355 31.175 32.600 -0.116 0.000 1.402 273 M HN 0.390 nan 8.290 nan 0.000 0.444 274 A N -0.224 122.527 122.820 -0.114 0.000 2.460 274 A HA 0.158 4.478 4.320 -0.000 0.000 0.258 274 A C 0.030 177.563 177.584 -0.085 0.000 1.300 274 A CA -0.208 51.776 52.037 -0.087 0.000 0.913 274 A CB -0.481 18.469 19.000 -0.083 0.000 1.031 274 A HN 0.552 nan 8.150 nan 0.000 0.512 275 D N 0.026 120.371 120.400 -0.092 0.000 2.702 275 D HA -0.180 4.459 4.640 -0.000 0.000 0.233 275 D C -0.147 176.097 176.300 -0.094 0.000 1.164 275 D CA 0.984 54.941 54.000 -0.073 0.000 0.638 275 D CB -0.951 39.834 40.800 -0.025 0.000 1.041 275 D HN 0.615 nan 8.370 nan 0.000 0.422 276 R N 0.023 120.435 120.500 -0.147 0.000 2.445 276 R HA 0.460 4.800 4.340 -0.000 0.000 0.308 276 R C 0.046 176.191 176.300 -0.258 0.000 0.961 276 R CA -0.912 55.094 56.100 -0.156 0.000 0.862 276 R CB 1.982 32.202 30.300 -0.133 0.000 1.144 276 R HN -0.137 nan 8.270 nan 0.000 0.447 277 V N 5.857 125.626 119.914 -0.241 0.000 2.458 277 V HA 0.031 4.151 4.120 -0.000 0.000 0.287 277 V C -1.631 174.285 176.094 -0.295 0.000 1.009 277 V CA -0.972 61.122 62.300 -0.343 0.000 1.091 277 V CB -0.025 31.697 31.823 -0.169 0.000 0.960 277 V HN 0.636 nan 8.190 nan 0.000 0.476 278 P HA 0.176 nan 4.420 nan 0.000 0.268 278 P C -0.491 176.742 177.300 -0.112 0.000 1.204 278 P CA 0.111 63.077 63.100 -0.223 0.000 0.768 278 P CB 0.571 32.149 31.700 -0.203 0.000 0.842 279 R N 1.836 122.275 120.500 -0.102 0.000 2.621 279 R HA 0.347 4.687 4.340 -0.000 0.000 0.292 279 R C -0.267 175.984 176.300 -0.081 0.000 0.969 279 R CA -0.751 55.312 56.100 -0.060 0.000 0.887 279 R CB 1.691 31.957 30.300 -0.056 0.000 1.180 279 R HN 0.544 nan 8.270 nan 0.000 0.450 280 C N 4.177 123.458 119.300 -0.032 0.000 2.642 280 C HA 0.137 4.597 4.460 -0.000 0.000 0.420 280 C C -0.887 174.068 174.990 -0.059 0.000 1.349 280 C CA -1.342 57.652 59.018 -0.040 0.000 1.821 280 C CB 0.122 27.924 27.740 0.102 0.000 2.637 280 C HN 0.635 nan 8.230 nan 0.000 0.605 281 P HA -0.101 nan 4.420 nan 0.000 0.216 281 P C 1.539 178.852 177.300 0.022 0.000 1.153 281 P CA 1.370 64.436 63.100 -0.056 0.000 0.848 281 P CB 0.013 31.674 31.700 -0.065 0.000 0.787 282 V N 0.130 120.094 119.914 0.083 0.000 2.249 282 V HA -0.179 3.941 4.120 -0.000 0.000 0.239 282 V C 2.652 178.779 176.094 0.055 0.000 1.038 282 V CA 2.220 64.568 62.300 0.079 0.000 1.005 282 V CB -1.520 30.369 31.823 0.110 0.000 0.646 282 V HN 0.252 nan 8.190 nan 0.000 0.455 283 C N -0.568 118.773 119.300 0.067 0.000 2.735 283 C HA 0.272 4.732 4.460 -0.000 0.000 0.271 283 C C 1.949 176.961 174.990 0.036 0.000 1.281 283 C CA 0.491 59.538 59.018 0.049 0.000 1.719 283 C CB -0.422 27.352 27.740 0.057 0.000 2.024 283 C HN 0.980 nan 8.230 nan 0.000 0.566 284 T N -2.256 112.318 114.554 0.034 0.000 5.383 284 T HA -0.081 4.269 4.350 -0.000 0.000 0.279 284 T C 0.466 175.184 174.700 0.030 0.000 1.930 284 T CA 1.164 63.273 62.100 0.016 0.000 3.248 284 T CB -2.609 66.261 68.868 0.004 0.000 1.367 284 T HN 1.751 nan 8.240 nan 0.000 1.030 285 G N -0.042 108.793 108.800 0.058 0.000 2.606 285 G HA2 0.511 4.470 3.960 -0.000 0.000 0.252 285 G HA3 0.511 4.470 3.960 -0.000 0.000 0.252 285 G C 0.129 175.092 174.900 0.105 0.000 1.206 285 G CA -0.124 45.026 45.100 0.084 0.000 0.861 285 G HN 0.960 nan 8.290 nan 0.000 0.561 286 V N 0.715 120.717 119.914 0.148 0.000 2.479 286 V HA 0.051 4.171 4.120 -0.000 0.000 0.281 286 V C 0.536 176.773 176.094 0.239 0.000 1.031 286 V CA -0.287 62.123 62.300 0.182 0.000 1.038 286 V CB 1.129 33.090 31.823 0.231 0.000 0.981 286 V HN 0.405 nan 8.190 nan 0.000 0.478 287 V N 6.638 126.678 119.914 0.210 0.000 2.427 287 V HA 0.222 4.342 4.120 -0.000 0.000 0.268 287 V C 0.404 176.724 176.094 0.376 0.000 1.046 287 V CA -0.228 62.227 62.300 0.258 0.000 0.970 287 V CB 0.817 32.740 31.823 0.167 0.000 1.001 287 V HN 0.789 nan 8.190 nan 0.000 0.476 288 K N 7.143 127.719 120.400 0.294 0.000 2.307 288 K HA 0.453 4.773 4.320 -0.000 0.000 0.263 288 K C -2.723 173.967 176.600 0.151 0.000 0.973 288 K CA -2.142 54.259 56.287 0.191 0.000 0.846 288 K CB 2.018 34.407 32.500 -0.186 0.000 1.100 288 K HN 0.315 nan 8.250 nan 0.000 0.438 289 P HA -0.018 nan 4.420 nan 0.000 0.266 289 P C -0.811 176.524 177.300 0.059 0.000 1.195 289 P CA -0.023 63.245 63.100 0.280 0.000 0.768 289 P CB 0.426 32.455 31.700 0.548 0.000 0.838 290 D N 2.538 122.949 120.400 0.018 0.000 2.924 290 D HA 0.007 4.647 4.640 -0.000 0.000 0.239 290 D C 0.338 176.582 176.300 -0.093 0.000 1.198 290 D CA 0.676 54.648 54.000 -0.047 0.000 0.958 290 D CB -0.558 40.226 40.800 -0.027 0.000 1.169 290 D HN 0.146 nan 8.370 nan 0.000 0.438 291 I N 1.144 121.661 120.570 -0.088 0.000 2.371 291 I HA 0.043 4.213 4.170 -0.000 0.000 0.290 291 I C 0.704 176.880 176.117 0.098 0.000 1.028 291 I CA -0.733 60.539 61.300 -0.046 0.000 1.345 291 I CB 1.126 39.143 38.000 0.029 0.000 1.407 291 I HN -0.246 nan 8.210 nan 0.000 0.501 292 V N 7.579 127.518 119.914 0.042 0.000 2.485 292 V HA -0.008 4.112 4.120 -0.000 0.000 0.287 292 V C 0.346 176.519 176.094 0.133 0.000 1.022 292 V CA 0.194 62.516 62.300 0.037 0.000 1.067 292 V CB -0.442 31.309 31.823 -0.119 0.000 0.967 292 V HN 0.308 nan 8.190 nan 0.000 0.479 293 F N 3.867 123.722 119.950 -0.157 0.000 2.380 293 F HA 0.564 5.091 4.527 -0.000 0.000 0.319 293 F C 0.441 176.159 175.800 -0.136 0.000 1.113 293 F CA -1.535 56.385 58.000 -0.133 0.000 1.056 293 F CB 0.403 39.327 39.000 -0.127 0.000 1.289 293 F HN 0.289 nan 8.300 nan 0.000 0.515 294 F N 0.991 121.054 119.950 0.188 0.000 2.629 294 F HA 0.305 4.831 4.527 -0.000 0.000 0.377 294 F C 1.408 177.269 175.800 0.102 0.000 1.101 294 F CA 1.200 59.264 58.000 0.107 0.000 1.301 294 F CB -0.471 38.599 39.000 0.117 0.000 1.062 294 F HN 0.652 nan 8.300 nan 0.000 0.583 295 G N 1.334 110.286 108.800 0.253 0.000 2.234 295 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 295 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 295 G C 0.249 175.199 174.900 0.084 0.000 0.987 295 G CA 0.117 45.306 45.100 0.149 0.000 0.625 295 G HN 0.605 nan 8.290 nan 0.000 0.532 296 E N 1.582 121.822 120.200 0.066 0.000 2.371 296 E HA 0.453 4.803 4.350 -0.000 0.000 0.257 296 E C -2.031 174.554 176.600 -0.024 0.000 1.134 296 E CA -1.286 55.125 56.400 0.018 0.000 0.919 296 E CB 0.641 30.346 29.700 0.009 0.000 1.025 296 E HN 0.292 nan 8.360 nan 0.000 0.438 297 P HA 0.158 nan 4.420 nan 0.000 0.282 297 P C -0.322 176.928 177.300 -0.084 0.000 1.249 297 P CA -0.359 62.713 63.100 -0.047 0.000 0.806 297 P CB 0.644 32.333 31.700 -0.019 0.000 0.984 298 L N 2.932 124.071 121.223 -0.140 0.000 2.506 298 L HA 0.081 4.421 4.340 -0.000 0.000 0.281 298 L C -1.613 175.213 176.870 -0.073 0.000 1.228 298 L CA -1.279 53.444 54.840 -0.195 0.000 0.850 298 L CB -0.734 41.078 42.059 -0.412 0.000 1.110 298 L HN 0.290 nan 8.230 nan 0.000 0.496 299 P HA -0.025 nan 4.420 nan 0.000 0.269 299 P C 0.172 177.530 177.300 0.097 0.000 1.211 299 P CA -0.114 63.001 63.100 0.025 0.000 0.781 299 P CB 0.417 32.136 31.700 0.032 0.000 0.877 300 Q N 0.995 120.842 119.800 0.078 0.000 2.084 300 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 300 Q C 1.931 178.011 176.000 0.134 0.000 0.978 300 Q CA 1.323 57.182 55.803 0.094 0.000 0.844 300 Q CB -0.296 28.473 28.738 0.052 0.000 0.898 300 Q HN 0.407 nan 8.270 nan 0.000 0.426 301 R N 0.143 120.711 120.500 0.113 0.000 2.170 301 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 301 R C 2.045 178.459 176.300 0.191 0.000 1.145 301 R CA 1.230 57.391 56.100 0.103 0.000 0.984 301 R CB -0.481 29.847 30.300 0.047 0.000 0.869 301 R HN 0.205 nan 8.270 nan 0.000 0.455 302 F N 1.466 121.492 119.950 0.127 0.000 2.184 302 F HA -0.203 4.325 4.527 0.000 0.000 0.301 302 F C 1.630 177.633 175.800 0.340 0.000 1.076 302 F CA 1.384 59.540 58.000 0.259 0.000 1.295 302 F CB -0.137 38.987 39.000 0.205 0.000 1.026 302 F HN -0.036 nan 8.300 nan 0.000 0.494 303 L N -0.203 121.142 121.223 0.204 0.000 2.622 303 L HA -0.136 4.204 4.340 -0.000 0.000 0.233 303 L C 1.897 178.694 176.870 -0.122 0.000 1.156 303 L CA 0.136 54.976 54.840 -0.000 0.000 0.866 303 L CB -0.519 41.565 42.059 0.042 0.000 0.980 303 L HN 0.225 nan 8.230 nan 0.000 0.448 304 L N -0.874 120.351 121.223 0.004 0.000 2.376 304 L HA -0.177 4.163 4.340 -0.000 0.000 0.219 304 L C 2.521 179.449 176.870 0.097 0.000 1.133 304 L CA 0.645 55.509 54.840 0.039 0.000 0.816 304 L CB -0.587 41.519 42.059 0.079 0.000 0.933 304 L HN 0.468 nan 8.230 nan 0.000 0.449 305 H N -1.452 117.675 119.070 0.096 0.000 2.387 305 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 305 H C 1.949 177.293 175.328 0.027 0.000 1.099 305 H CA 1.454 57.535 56.048 0.055 0.000 1.315 305 H CB -1.053 28.376 29.762 -0.554 0.000 1.380 305 H HN 0.028 nan 8.280 nan 0.000 0.513 306 V N 1.111 120.589 119.914 -0.727 0.000 2.277 306 V HA -0.327 3.793 4.120 -0.000 0.000 0.253 306 V C 2.599 178.644 176.094 -0.082 0.000 1.067 306 V CA 2.324 64.411 62.300 -0.356 0.000 1.047 306 V CB -0.941 30.685 31.823 -0.329 0.000 0.649 306 V HN 0.700 nan 8.190 nan 0.000 0.447 307 V N -3.403 116.490 119.914 -0.035 0.000 3.431 307 V HA 0.143 4.263 4.120 -0.000 0.000 0.253 307 V C 1.813 177.945 176.094 0.063 0.000 1.184 307 V CA 0.998 63.308 62.300 0.016 0.000 1.104 307 V CB -0.199 31.623 31.823 -0.002 0.000 0.799 307 V HN 0.362 nan 8.190 nan 0.000 0.462 308 D N 0.776 121.255 120.400 0.132 0.000 2.149 308 D HA 0.032 4.672 4.640 -0.000 0.000 0.206 308 D C 1.919 178.230 176.300 0.019 0.000 0.967 308 D CA 1.271 55.325 54.000 0.090 0.000 0.848 308 D CB -0.220 40.686 40.800 0.177 0.000 0.998 308 D HN 0.456 nan 8.370 nan 0.000 0.474 309 F N 1.051 120.990 119.950 -0.019 0.000 2.102 309 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 309 F C -0.578 175.206 175.800 -0.026 0.000 1.105 309 F CA 0.827 58.800 58.000 -0.045 0.000 1.239 309 F CB -1.777 37.174 39.000 -0.082 0.000 0.991 309 F HN 0.081 nan 8.300 nan 0.000 0.474 310 P HA -0.150 nan 4.420 nan 0.000 0.228 310 P C 1.566 178.884 177.300 0.031 0.000 1.151 310 P CA 1.391 64.532 63.100 0.070 0.000 0.770 310 P CB -0.268 31.462 31.700 0.051 0.000 0.786 311 M N -1.356 118.253 119.600 0.016 0.000 2.510 311 M HA 0.261 4.741 4.480 -0.000 0.000 0.256 311 M C 0.622 176.905 176.300 -0.028 0.000 1.132 311 M CA 0.101 55.398 55.300 -0.005 0.000 1.105 311 M CB 0.106 32.704 32.600 -0.004 0.000 1.375 311 M HN -0.249 nan 8.290 nan 0.000 0.477 312 A N 1.336 124.120 122.820 -0.060 0.000 2.407 312 A HA 0.219 4.538 4.320 -0.000 0.000 0.248 312 A C 0.039 177.595 177.584 -0.045 0.000 1.082 312 A CA 0.022 52.007 52.037 -0.088 0.000 0.785 312 A CB -0.003 18.886 19.000 -0.185 0.000 1.020 312 A HN 0.645 nan 8.150 nan 0.000 0.489 313 D N -0.202 120.177 120.400 -0.034 0.000 2.479 313 D HA 0.385 5.025 4.640 -0.000 0.000 0.218 313 D C -0.389 175.903 176.300 -0.013 0.000 1.177 313 D CA -0.087 53.903 54.000 -0.016 0.000 0.830 313 D CB 0.114 40.911 40.800 -0.005 0.000 1.014 313 D HN 0.337 nan 8.370 nan 0.000 0.503 314 L N -0.269 120.939 121.223 -0.026 0.000 2.591 314 L HA 0.558 4.898 4.340 -0.000 0.000 0.257 314 L C -2.501 174.346 176.870 -0.039 0.000 0.935 314 L CA -0.972 53.859 54.840 -0.016 0.000 0.873 314 L CB 2.113 44.174 42.059 0.004 0.000 1.397 314 L HN -0.005 nan 8.230 nan 0.000 0.414 315 L N 4.283 125.492 121.223 -0.024 0.000 2.349 315 L HA 0.736 5.076 4.340 -0.000 0.000 0.278 315 L C -1.717 175.160 176.870 0.012 0.000 0.996 315 L CA -0.191 54.629 54.840 -0.034 0.000 0.825 315 L CB 1.504 43.551 42.059 -0.019 0.000 1.243 315 L HN 0.627 nan 8.230 nan 0.000 0.412 316 L N 6.152 127.392 121.223 0.028 0.000 2.309 316 L HA 0.584 4.924 4.340 -0.000 0.000 0.282 316 L C -0.563 176.353 176.870 0.076 0.000 1.036 316 L CA 0.083 54.964 54.840 0.069 0.000 0.806 316 L CB 1.648 43.776 42.059 0.116 0.000 1.220 316 L HN 0.493 nan 8.230 nan 0.000 0.429 317 I N 4.728 125.346 120.570 0.080 0.000 2.447 317 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 317 I C -1.006 175.165 176.117 0.091 0.000 1.023 317 I CA -0.344 61.011 61.300 0.092 0.000 1.083 317 I CB 1.384 39.432 38.000 0.080 0.000 1.245 317 I HN 0.287 nan 8.210 nan 0.000 0.434 318 L N 5.570 126.856 121.223 0.105 0.000 2.376 318 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 318 L C 0.767 177.677 176.870 0.067 0.000 0.987 318 L CA -0.717 54.170 54.840 0.079 0.000 0.828 318 L CB 1.901 44.011 42.059 0.085 0.000 1.249 318 L HN 0.893 nan 8.230 nan 0.000 0.409 319 G N 1.483 110.307 108.800 0.041 0.000 2.323 319 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.292 319 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.292 319 G C 0.056 174.977 174.900 0.035 0.000 1.040 319 G CA 0.848 45.961 45.100 0.022 0.000 0.942 319 G HN 0.702 nan 8.290 nan 0.000 0.506 320 T N -1.830 112.761 114.554 0.063 0.000 2.886 320 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 320 T C 1.150 175.890 174.700 0.067 0.000 1.012 320 T CA 0.632 62.778 62.100 0.077 0.000 0.982 320 T CB 1.499 70.477 68.868 0.184 0.000 1.018 320 T HN 1.155 nan 8.240 nan 0.000 0.451 321 S N 4.184 119.909 115.700 0.041 0.000 2.577 321 S HA 0.219 4.689 4.470 -0.000 0.000 0.219 321 S C 1.057 175.687 174.600 0.050 0.000 0.962 321 S CA -0.279 57.941 58.200 0.034 0.000 0.921 321 S CB -1.011 62.193 63.200 0.007 0.000 0.789 321 S HN 0.917 nan 8.310 nan 0.000 0.497 322 L N 0.515 121.794 121.223 0.094 0.000 3.660 322 L HA -0.214 4.126 4.340 -0.000 0.000 0.440 322 L C 0.562 177.477 176.870 0.074 0.000 1.262 322 L CA 0.782 55.698 54.840 0.128 0.000 0.837 322 L CB -1.789 40.332 42.059 0.104 0.000 1.689 322 L HN 0.508 nan 8.230 nan 0.000 0.890 323 E N -1.266 118.965 120.200 0.051 0.000 2.498 323 E HA 0.199 4.548 4.350 -0.000 0.000 0.203 323 E C 0.159 176.771 176.600 0.020 0.000 1.013 323 E CA -0.112 56.298 56.400 0.016 0.000 0.927 323 E CB 0.867 30.562 29.700 -0.008 0.000 1.012 323 E HN 0.320 nan 8.360 nan 0.000 0.482 324 V N 1.956 121.902 119.914 0.054 0.000 2.513 324 V HA 0.222 4.342 4.120 -0.000 0.000 0.299 324 V C 0.164 176.312 176.094 0.089 0.000 1.035 324 V CA -0.807 61.520 62.300 0.046 0.000 0.889 324 V CB 1.911 33.746 31.823 0.020 0.000 0.988 324 V HN 0.023 nan 8.190 nan 0.000 0.440 325 E N 5.015 125.242 120.200 0.044 0.000 2.250 325 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 325 E C -1.811 174.798 176.600 0.016 0.000 1.018 325 E CA -1.887 54.538 56.400 0.041 0.000 0.873 325 E CB 1.617 31.320 29.700 0.006 0.000 1.134 325 E HN 0.470 nan 8.360 nan 0.000 0.403 326 P HA 0.081 nan 4.420 nan 0.000 0.262 326 P C 1.165 178.537 177.300 0.120 0.000 1.304 326 P CA -0.023 63.108 63.100 0.052 0.000 0.859 326 P CB 0.031 31.775 31.700 0.073 0.000 1.310 327 F N 2.627 122.589 119.950 0.020 0.000 2.043 327 F HA -0.292 4.235 4.527 0.000 0.000 0.297 327 F C 2.379 178.176 175.800 -0.005 0.000 1.118 327 F CA 2.422 60.465 58.000 0.071 0.000 1.202 327 F CB -0.787 38.255 39.000 0.071 0.000 0.965 327 F HN 0.024 nan 8.300 nan 0.000 0.482 328 A N -0.981 121.937 122.820 0.164 0.000 1.940 328 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 328 A C 2.286 179.832 177.584 -0.064 0.000 1.176 328 A CA 1.936 54.004 52.037 0.052 0.000 0.631 328 A CB -1.290 17.762 19.000 0.086 0.000 0.814 328 A HN 0.428 nan 8.150 nan 0.000 0.446 329 S N -0.309 115.343 115.700 -0.080 0.000 2.465 329 S HA -0.082 4.388 4.470 -0.000 0.000 0.241 329 S C 1.576 176.030 174.600 -0.244 0.000 1.000 329 S CA 1.082 59.209 58.200 -0.121 0.000 0.964 329 S CB -0.469 62.665 63.200 -0.110 0.000 0.763 329 S HN 0.543 nan 8.310 nan 0.000 0.512 330 L N 1.286 122.265 121.223 -0.406 0.000 2.275 330 L HA -0.089 4.251 4.340 -0.000 0.000 0.215 330 L C 2.688 179.308 176.870 -0.417 0.000 1.119 330 L CA 1.367 55.771 54.840 -0.726 0.000 0.790 330 L CB -1.038 40.336 42.059 -1.142 0.000 0.919 330 L HN 0.442 nan 8.230 nan 0.000 0.443 331 T N -4.062 110.386 114.554 -0.178 0.000 3.051 331 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 331 T C 1.390 176.099 174.700 0.015 0.000 1.127 331 T CA 0.713 62.806 62.100 -0.011 0.000 1.107 331 T CB -0.121 68.750 68.868 0.006 0.000 0.898 331 T HN 0.244 nan 8.240 nan 0.000 0.517 332 E N 0.401 120.581 120.200 -0.033 0.000 2.444 332 E HA 0.401 4.751 4.350 -0.000 0.000 0.191 332 E C 1.669 178.263 176.600 -0.010 0.000 1.041 332 E CA 0.245 56.648 56.400 0.005 0.000 0.883 332 E CB 0.457 30.174 29.700 0.027 0.000 1.024 332 E HN 0.701 nan 8.360 nan 0.000 0.470 333 A N 0.746 123.553 122.820 -0.022 0.000 2.169 333 A HA 0.069 4.389 4.320 -0.000 0.000 0.210 333 A C 1.308 178.960 177.584 0.114 0.000 1.168 333 A CA 0.006 52.048 52.037 0.010 0.000 0.813 333 A CB 0.036 18.968 19.000 -0.113 0.000 0.861 333 A HN 0.094 nan 8.150 nan 0.000 0.481 334 V N -1.276 118.728 119.914 0.151 0.000 2.881 334 V HA 0.416 4.536 4.120 -0.000 0.000 0.303 334 V C 0.287 176.416 176.094 0.058 0.000 1.070 334 V CA -1.261 61.106 62.300 0.113 0.000 1.074 334 V CB 0.125 31.999 31.823 0.085 0.000 1.012 334 V HN 0.467 nan 8.190 nan 0.000 0.482 335 R N 2.584 123.107 120.500 0.039 0.000 2.861 335 R HA 0.144 4.484 4.340 -0.000 0.000 0.268 335 R C 1.510 177.819 176.300 0.016 0.000 1.027 335 R CA 0.556 56.670 56.100 0.022 0.000 1.163 335 R CB 0.041 30.350 30.300 0.015 0.000 1.060 335 R HN 1.015 nan 8.270 nan 0.000 0.483 336 S N -1.120 114.584 115.700 0.008 0.000 2.593 336 S HA -0.061 4.409 4.470 -0.000 0.000 0.217 336 S C 1.286 175.887 174.600 0.002 0.000 0.966 336 S CA 0.351 58.553 58.200 0.003 0.000 0.914 336 S CB 0.155 63.351 63.200 -0.006 0.000 0.776 336 S HN 0.658 nan 8.310 nan 0.000 0.523 337 S N 0.315 116.017 115.700 0.003 0.000 2.556 337 S HA 0.252 4.722 4.470 -0.000 0.000 0.216 337 S C 0.349 174.952 174.600 0.004 0.000 0.970 337 S CA -0.406 57.795 58.200 0.002 0.000 0.912 337 S CB -0.296 62.905 63.200 0.001 0.000 0.790 337 S HN 0.243 nan 8.310 nan 0.000 0.504 338 V N 5.366 125.284 119.914 0.007 0.000 2.415 338 V HA 0.292 4.412 4.120 -0.000 0.000 0.267 338 V C -2.123 173.976 176.094 0.009 0.000 1.042 338 V CA -1.871 60.433 62.300 0.006 0.000 1.000 338 V CB 0.215 32.041 31.823 0.006 0.000 1.015 338 V HN 0.329 nan 8.190 nan 0.000 0.478 339 P HA 0.157 nan 4.420 nan 0.000 0.266 339 P C -0.577 176.732 177.300 0.013 0.000 1.195 339 P CA 0.035 63.141 63.100 0.009 0.000 0.768 339 P CB 0.540 32.244 31.700 0.007 0.000 0.838 340 R N 2.062 122.573 120.500 0.019 0.000 2.393 340 R HA 0.518 4.858 4.340 -0.000 0.000 0.315 340 R C -0.686 175.630 176.300 0.026 0.000 0.952 340 R CA -1.059 55.057 56.100 0.026 0.000 0.842 340 R CB 1.245 31.566 30.300 0.035 0.000 1.163 340 R HN 0.334 nan 8.270 nan 0.000 0.450 341 L N 4.758 125.999 121.223 0.030 0.000 2.276 341 L HA 0.395 4.735 4.340 -0.000 0.000 0.286 341 L C -1.380 175.512 176.870 0.036 0.000 1.024 341 L CA -0.844 54.013 54.840 0.028 0.000 0.826 341 L CB 1.201 43.277 42.059 0.028 0.000 1.211 341 L HN 0.522 nan 8.230 nan 0.000 0.422 342 L N 6.690 127.932 121.223 0.032 0.000 2.275 342 L HA 0.573 4.913 4.340 -0.000 0.000 0.288 342 L C -0.789 176.097 176.870 0.026 0.000 1.046 342 L CA 0.179 55.041 54.840 0.037 0.000 0.805 342 L CB 0.811 42.894 42.059 0.038 0.000 1.193 342 L HN 0.583 nan 8.230 nan 0.000 0.426 343 I N 5.550 126.137 120.570 0.030 0.000 2.420 343 I HA 0.454 4.624 4.170 -0.000 0.000 0.282 343 I C -0.659 175.469 176.117 0.018 0.000 1.019 343 I CA -0.407 60.903 61.300 0.015 0.000 1.130 343 I CB 1.138 39.140 38.000 0.003 0.000 1.262 343 I HN 0.689 nan 8.210 nan 0.000 0.454 344 N N 3.572 122.281 118.700 0.015 0.000 2.935 344 N HA 0.288 5.028 4.740 -0.000 0.000 0.248 344 N C 0.464 175.981 175.510 0.011 0.000 1.276 344 N CA -0.635 52.424 53.050 0.015 0.000 0.906 344 N CB 1.857 40.359 38.487 0.026 0.000 1.564 344 N HN 0.207 nan 8.380 nan 0.000 0.500 345 R N 0.191 120.695 120.500 0.006 0.000 2.091 345 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 345 R C -0.563 175.743 176.300 0.009 0.000 1.136 345 R CA 1.722 57.825 56.100 0.005 0.000 0.959 345 R CB -0.617 29.682 30.300 -0.002 0.000 0.856 345 R HN 0.679 nan 8.270 nan 0.000 0.437 346 D N -1.281 119.126 120.400 0.011 0.000 2.547 346 D HA 0.224 4.864 4.640 -0.000 0.000 0.231 346 D C -1.208 175.105 176.300 0.022 0.000 1.099 346 D CA -0.768 53.240 54.000 0.014 0.000 0.901 346 D CB 1.518 42.325 40.800 0.011 0.000 1.478 346 D HN -0.208 nan 8.370 nan 0.000 0.471 347 L N 2.065 123.302 121.223 0.024 0.000 2.342 347 L HA 0.430 4.770 4.340 -0.000 0.000 0.285 347 L C -0.838 176.056 176.870 0.039 0.000 1.095 347 L CA -0.153 54.707 54.840 0.033 0.000 0.843 347 L CB 0.059 42.137 42.059 0.032 0.000 1.201 347 L HN 0.408 nan 8.230 nan 0.000 0.445 348 V N 3.250 123.190 119.914 0.043 0.000 2.914 348 V HA 1.035 5.155 4.120 -0.000 0.000 0.314 348 V C 0.703 176.827 176.094 0.050 0.000 1.084 348 V CA -0.094 62.230 62.300 0.041 0.000 0.963 348 V CB 0.767 32.610 31.823 0.033 0.000 1.025 348 V HN 1.096 nan 8.190 nan 0.000 0.432 349 G N 3.652 112.473 108.800 0.034 0.000 2.582 349 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.288 349 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.288 349 G C -1.282 173.658 174.900 0.066 0.000 1.247 349 G CA 0.531 45.645 45.100 0.022 0.000 0.972 349 G HN 0.785 nan 8.290 nan 0.000 0.557 350 P HA 0.012 nan 4.420 nan 0.000 0.218 350 P C 2.260 179.645 177.300 0.142 0.000 1.148 350 P CA 1.585 64.755 63.100 0.117 0.000 0.822 350 P CB -0.137 31.618 31.700 0.092 0.000 0.784 351 L N -1.124 120.160 121.223 0.103 0.000 2.083 351 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 351 L C 2.425 179.352 176.870 0.095 0.000 1.083 351 L CA 1.651 56.545 54.840 0.091 0.000 0.752 351 L CB -1.306 40.794 42.059 0.068 0.000 0.899 351 L HN -0.036 nan 8.230 nan 0.000 0.433 352 A N -1.039 121.846 122.820 0.108 0.000 2.014 352 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 352 A C 2.116 179.794 177.584 0.157 0.000 1.163 352 A CA 1.056 53.162 52.037 0.114 0.000 0.652 352 A CB -0.539 18.530 19.000 0.114 0.000 0.808 352 A HN 0.716 nan 8.150 nan 0.000 0.449 353 W N -0.929 120.334 121.300 -0.061 0.000 2.777 353 W HA 0.167 4.827 4.660 -0.000 0.000 0.260 353 W C -0.130 176.295 176.519 -0.157 0.000 1.194 353 W CA 0.734 57.991 57.345 -0.148 0.000 1.447 353 W CB 0.295 29.608 29.460 -0.245 0.000 1.009 353 W HN 0.447 nan 8.180 nan 0.000 0.613 354 H N 0.923 120.025 119.070 0.054 0.000 2.355 354 H HA 0.255 4.812 4.556 0.000 0.000 0.232 354 H C -2.302 173.012 175.328 -0.024 0.000 1.422 354 H CA -1.965 54.048 56.048 -0.059 0.000 1.261 354 H CB 0.376 30.157 29.762 0.032 0.000 1.595 354 H HN -0.280 nan 8.280 nan 0.000 0.529 355 P HA -0.046 nan 4.420 nan 0.000 0.264 355 P C -0.068 177.249 177.300 0.030 0.000 1.183 355 P CA 0.473 63.599 63.100 0.042 0.000 0.763 355 P CB 0.829 32.534 31.700 0.009 0.000 0.807 356 R N 1.194 121.711 120.500 0.027 0.000 2.720 356 R HA 0.272 4.612 4.340 -0.000 0.000 0.272 356 R C 1.580 177.883 176.300 0.005 0.000 0.991 356 R CA -0.476 55.631 56.100 0.012 0.000 1.010 356 R CB 1.098 31.408 30.300 0.017 0.000 1.141 356 R HN 0.477 nan 8.270 nan 0.000 0.494 357 S N 1.290 116.989 115.700 -0.002 0.000 2.383 357 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 357 S C 1.123 175.722 174.600 -0.001 0.000 1.030 357 S CA 0.875 59.072 58.200 -0.004 0.000 1.002 357 S CB -0.025 63.171 63.200 -0.007 0.000 0.829 357 S HN 0.511 nan 8.310 nan 0.000 0.467 358 R N 1.832 122.333 120.500 0.002 0.000 2.568 358 R HA 0.368 4.708 4.340 -0.000 0.000 0.288 358 R C -1.058 175.247 176.300 0.008 0.000 1.077 358 R CA -0.141 55.962 56.100 0.004 0.000 1.102 358 R CB -0.607 29.695 30.300 0.003 0.000 1.278 358 R HN 0.405 nan 8.270 nan 0.000 0.560 359 D N 0.686 121.092 120.400 0.011 0.000 2.313 359 D HA 0.318 4.958 4.640 -0.000 0.000 0.247 359 D C -0.193 176.113 176.300 0.011 0.000 1.094 359 D CA -0.223 53.786 54.000 0.016 0.000 0.925 359 D CB 1.912 42.726 40.800 0.023 0.000 1.188 359 D HN -0.250 nan 8.370 nan 0.000 0.430 360 V N 0.356 120.277 119.914 0.012 0.000 2.777 360 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 360 V C -0.737 175.363 176.094 0.010 0.000 1.112 360 V CA -0.971 61.332 62.300 0.006 0.000 0.917 360 V CB 1.867 33.690 31.823 0.000 0.000 1.018 360 V HN 0.671 nan 8.190 nan 0.000 0.426 361 A N 3.359 126.183 122.820 0.007 0.000 2.311 361 A HA 0.777 5.097 4.320 -0.000 0.000 0.306 361 A C -0.623 176.963 177.584 0.004 0.000 1.189 361 A CA -0.594 51.450 52.037 0.011 0.000 0.791 361 A CB 1.477 20.487 19.000 0.016 0.000 1.172 361 A HN 0.801 nan 8.150 nan 0.000 0.481 362 Q N 3.268 123.069 119.800 0.002 0.000 2.569 362 Q HA 0.513 4.853 4.340 -0.000 0.000 0.226 362 Q C -1.202 174.801 176.000 0.004 0.000 1.136 362 Q CA 0.044 55.845 55.803 -0.004 0.000 0.947 362 Q CB -0.235 28.494 28.738 -0.016 0.000 1.218 362 Q HN 0.690 nan 8.270 nan 0.000 0.547 363 L N 2.370 123.597 121.223 0.007 0.000 2.397 363 L HA 0.782 5.122 4.340 -0.000 0.000 0.271 363 L C 0.937 177.817 176.870 0.016 0.000 1.148 363 L CA 0.329 55.176 54.840 0.011 0.000 0.825 363 L CB 0.701 42.767 42.059 0.011 0.000 1.117 363 L HN 0.814 nan 8.230 nan 0.000 0.456 364 G N 2.199 111.010 108.800 0.019 0.000 2.270 364 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.268 364 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.268 364 G C -1.514 173.403 174.900 0.028 0.000 1.312 364 G CA -0.595 44.525 45.100 0.032 0.000 1.050 364 G HN 0.691 nan 8.290 nan 0.000 0.474 365 D N -0.837 119.591 120.400 0.048 0.000 2.414 365 D HA 0.428 5.068 4.640 -0.000 0.000 0.242 365 D C 1.599 177.882 176.300 -0.027 0.000 1.129 365 D CA 0.371 54.359 54.000 -0.020 0.000 0.885 365 D CB 1.547 42.276 40.800 -0.118 0.000 1.198 365 D HN 0.400 nan 8.370 nan 0.000 0.437 366 V N 3.328 123.209 119.914 -0.056 0.000 2.323 366 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 366 V C 2.310 178.373 176.094 -0.052 0.000 1.041 366 V CA 1.033 63.308 62.300 -0.041 0.000 1.025 366 V CB -0.348 31.451 31.823 -0.039 0.000 0.656 366 V HN 0.603 nan 8.190 nan 0.000 0.451 367 V N 0.017 119.875 119.914 -0.092 0.000 2.282 367 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 367 V C 2.259 178.347 176.094 -0.009 0.000 1.057 367 V CA 2.556 64.810 62.300 -0.076 0.000 1.032 367 V CB -0.938 30.813 31.823 -0.120 0.000 0.645 367 V HN 0.675 nan 8.190 nan 0.000 0.447 368 H N -0.330 118.726 119.070 -0.024 0.000 2.290 368 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 368 H C 2.380 177.676 175.328 -0.053 0.000 1.087 368 H CA 1.098 57.127 56.048 -0.031 0.000 1.291 368 H CB -0.502 29.247 29.762 -0.022 0.000 1.369 368 H HN 0.507 nan 8.280 nan 0.000 0.492 369 G N 0.345 109.187 108.800 0.070 0.000 2.491 369 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 369 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 369 G C 1.867 176.717 174.900 -0.083 0.000 1.180 369 G CA 1.311 46.404 45.100 -0.012 0.000 0.774 369 G HN 0.244 nan 8.290 nan 0.000 0.562 370 V N 0.619 120.470 119.914 -0.104 0.000 2.295 370 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 370 V C 2.717 178.659 176.094 -0.254 0.000 1.049 370 V CA 2.382 64.541 62.300 -0.236 0.000 1.024 370 V CB -0.524 31.197 31.823 -0.171 0.000 0.648 370 V HN 0.491 nan 8.190 nan 0.000 0.447 371 E N -0.133 120.002 120.200 -0.108 0.000 2.118 371 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 371 E C 2.375 178.922 176.600 -0.089 0.000 0.992 371 E CA 1.629 57.990 56.400 -0.065 0.000 0.804 371 E CB -0.175 29.539 29.700 0.022 0.000 0.741 371 E HN 0.583 nan 8.360 nan 0.000 0.458 372 S N 1.052 116.701 115.700 -0.086 0.000 2.351 372 S HA -0.198 4.272 4.470 -0.000 0.000 0.220 372 S C 1.939 176.452 174.600 -0.144 0.000 1.035 372 S CA 1.087 59.230 58.200 -0.095 0.000 1.031 372 S CB -0.432 62.722 63.200 -0.076 0.000 0.928 372 S HN 0.185 nan 8.310 nan 0.000 0.433 373 L N 2.233 123.336 121.223 -0.200 0.000 2.021 373 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 373 L C 2.234 178.910 176.870 -0.324 0.000 1.074 373 L CA 1.674 56.355 54.840 -0.265 0.000 0.760 373 L CB -0.865 40.993 42.059 -0.335 0.000 0.889 373 L HN 0.161 nan 8.230 nan 0.000 0.433 374 V N -0.264 119.446 119.914 -0.341 0.000 2.392 374 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 374 V C 2.654 178.659 176.094 -0.148 0.000 1.059 374 V CA 1.962 64.122 62.300 -0.233 0.000 1.051 374 V CB -0.636 31.146 31.823 -0.068 0.000 0.658 374 V HN 0.617 nan 8.190 nan 0.000 0.455 375 E N 0.288 120.419 120.200 -0.114 0.000 2.051 375 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 375 E C 2.011 178.555 176.600 -0.092 0.000 0.991 375 E CA 1.501 57.860 56.400 -0.068 0.000 0.799 375 E CB -0.301 29.365 29.700 -0.056 0.000 0.748 375 E HN 0.593 nan 8.360 nan 0.000 0.449 376 L N 0.059 121.203 121.223 -0.132 0.000 2.141 376 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 376 L C 2.299 179.062 176.870 -0.179 0.000 1.094 376 L CA 0.577 55.340 54.840 -0.128 0.000 0.763 376 L CB -0.290 41.696 42.059 -0.122 0.000 0.908 376 L HN 0.193 nan 8.230 nan 0.000 0.437 377 L N -0.091 120.940 121.223 -0.321 0.000 2.376 377 L HA 0.014 4.354 4.340 -0.000 0.000 0.219 377 L C 1.499 178.183 176.870 -0.310 0.000 1.133 377 L CA 0.704 55.227 54.840 -0.529 0.000 0.816 377 L CB -0.693 40.599 42.059 -1.278 0.000 0.933 377 L HN 0.523 nan 8.230 nan 0.000 0.449 378 G N -1.426 107.305 108.800 -0.114 0.000 2.160 378 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 378 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 378 G C 0.101 175.198 174.900 0.328 0.000 1.022 378 G CA 0.094 45.250 45.100 0.094 0.000 0.741 378 G HN 0.377 nan 8.290 nan 0.000 0.508 379 W N 0.051 121.383 121.300 0.053 0.000 3.220 379 W HA 0.292 4.952 4.660 -0.000 0.000 0.328 379 W C 1.857 178.411 176.519 0.059 0.000 1.205 379 W CA 0.337 57.723 57.345 0.068 0.000 1.773 379 W CB -1.132 28.397 29.460 0.115 0.000 1.086 379 W HN 0.212 nan 8.180 nan 0.000 0.622 380 T N 0.889 115.581 114.554 0.230 0.000 2.624 380 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 380 T C 1.626 176.400 174.700 0.124 0.000 1.041 380 T CA 2.356 64.543 62.100 0.145 0.000 1.159 380 T CB -0.117 68.803 68.868 0.086 0.000 0.863 380 T HN 0.091 nan 8.240 nan 0.000 0.434 381 E N 1.358 121.625 120.200 0.111 0.000 2.033 381 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 381 E C 2.159 178.800 176.600 0.069 0.000 1.011 381 E CA 2.053 58.499 56.400 0.078 0.000 0.815 381 E CB -0.379 29.364 29.700 0.072 0.000 0.755 381 E HN 0.642 nan 8.360 nan 0.000 0.451 382 E N -0.886 119.363 120.200 0.082 0.000 2.077 382 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 382 E C 2.056 178.690 176.600 0.057 0.000 0.989 382 E CA 1.512 57.938 56.400 0.043 0.000 0.800 382 E CB -0.240 29.459 29.700 -0.001 0.000 0.746 382 E HN 0.328 nan 8.360 nan 0.000 0.452 383 M N 1.019 120.694 119.600 0.125 0.000 2.073 383 M HA -0.208 4.272 4.480 -0.000 0.000 0.258 383 M C 2.008 178.347 176.300 0.065 0.000 1.070 383 M CA 1.826 57.212 55.300 0.143 0.000 1.103 383 M CB -0.106 32.625 32.600 0.218 0.000 1.321 383 M HN -0.033 nan 8.290 nan 0.000 0.405 384 R N -0.343 120.192 120.500 0.058 0.000 2.115 384 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 384 R C 2.108 178.403 176.300 -0.009 0.000 1.111 384 R CA 1.423 57.535 56.100 0.021 0.000 0.976 384 R CB -0.895 29.424 30.300 0.031 0.000 0.870 384 R HN 0.590 nan 8.270 nan 0.000 0.445 385 D N 1.041 121.441 120.400 -0.001 0.000 2.117 385 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 385 D C 1.871 178.144 176.300 -0.045 0.000 0.987 385 D CA 0.960 54.950 54.000 -0.017 0.000 0.829 385 D CB 0.180 40.974 40.800 -0.008 0.000 0.961 385 D HN 0.045 nan 8.370 nan 0.000 0.460 386 L N 0.645 121.838 121.223 -0.049 0.000 1.994 386 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 386 L C 2.650 179.387 176.870 -0.221 0.000 1.071 386 L CA 1.252 56.038 54.840 -0.089 0.000 0.745 386 L CB -0.762 41.273 42.059 -0.039 0.000 0.892 386 L HN -0.098 nan 8.230 nan 0.000 0.431 387 V N -0.421 119.327 119.914 -0.277 0.000 2.282 387 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 387 V C 2.701 178.643 176.094 -0.253 0.000 1.057 387 V CA 1.883 63.921 62.300 -0.438 0.000 1.032 387 V CB -0.754 30.927 31.823 -0.238 0.000 0.645 387 V HN 0.534 nan 8.190 nan 0.000 0.447 388 Q N -0.345 119.377 119.800 -0.130 0.000 2.061 388 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 388 Q C 2.408 178.365 176.000 -0.072 0.000 0.984 388 Q CA 1.937 57.695 55.803 -0.076 0.000 0.846 388 Q CB -0.474 28.239 28.738 -0.042 0.000 0.902 388 Q HN 0.607 nan 8.270 nan 0.000 0.421 389 R N 0.387 120.841 120.500 -0.077 0.000 2.096 389 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 389 R C 1.803 178.076 176.300 -0.046 0.000 1.127 389 R CA 1.080 57.150 56.100 -0.050 0.000 0.968 389 R CB 0.235 30.510 30.300 -0.041 0.000 0.861 389 R HN 0.161 nan 8.270 nan 0.000 0.440 390 E N -0.498 119.648 120.200 -0.090 0.000 2.158 390 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 390 E C 1.965 178.567 176.600 0.003 0.000 0.982 390 E CA 1.665 58.045 56.400 -0.033 0.000 0.823 390 E CB -0.062 29.612 29.700 -0.043 0.000 0.766 390 E HN 0.515 nan 8.360 nan 0.000 0.468 391 T N -1.554 112.981 114.554 -0.031 0.000 2.951 391 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 391 T C 2.120 176.826 174.700 0.010 0.000 1.073 391 T CA 1.168 63.275 62.100 0.012 0.000 1.134 391 T CB -0.564 68.306 68.868 0.004 0.000 0.884 391 T HN 0.134 nan 8.240 nan 0.000 0.479 392 G N 1.982 110.779 108.800 -0.005 0.000 2.505 392 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 392 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 392 G C 1.676 176.582 174.900 0.010 0.000 1.145 392 G CA 1.053 46.153 45.100 0.001 0.000 0.761 392 G HN 0.597 nan 8.290 nan 0.000 0.571 393 K N -0.346 120.064 120.400 0.017 0.000 2.099 393 K HA 0.253 4.573 4.320 -0.000 0.000 0.203 393 K C 1.340 177.958 176.600 0.029 0.000 1.047 393 K CA -0.230 56.072 56.287 0.024 0.000 0.963 393 K CB -0.215 32.303 32.500 0.030 0.000 0.759 393 K HN 0.217 nan 8.250 nan 0.000 0.451 394 L N 0.000 121.247 121.223 0.041 0.000 2.949 394 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 394 L CA 0.000 54.865 54.840 0.042 0.000 0.813 394 L CB 0.000 42.096 42.059 0.062 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502