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 1pdw_1_G DATA FIRST_RESID 3002 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLKDLE H 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 3002 A HA 0.000 nan 4.320 nan 0.000 0.244 3002 A C 0.000 177.576 177.584 -0.013 0.000 1.274 3002 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 3002 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3003 S N 0.991 116.684 115.700 -0.011 0.000 2.641 3003 S HA 0.604 5.074 4.470 0.000 0.000 0.261 3003 S C -0.057 174.539 174.600 -0.007 0.000 1.257 3003 S CA -0.059 58.137 58.200 -0.007 0.000 0.983 3003 S CB 0.488 63.686 63.200 -0.003 0.000 0.990 3003 S HN 0.424 nan 8.310 nan 0.000 0.572 3004 K N 0.570 120.969 120.400 -0.001 0.000 2.154 3004 K HA 0.481 4.801 4.320 0.000 0.000 0.264 3004 K C -0.169 176.443 176.600 0.020 0.000 1.008 3004 K CA -0.088 56.202 56.287 0.005 0.000 0.937 3004 K CB 0.539 33.042 32.500 0.005 0.000 1.002 3004 K HN 0.580 nan 8.250 nan 0.000 0.469 3005 R N 0.602 121.127 120.500 0.042 0.000 2.670 3005 R HA 0.784 5.124 4.340 0.000 0.000 0.289 3005 R C -1.136 175.285 176.300 0.203 0.000 0.965 3005 R CA -1.037 55.125 56.100 0.104 0.000 0.899 3005 R CB 2.146 32.474 30.300 0.046 0.000 1.173 3005 R HN 0.627 nan 8.270 nan 0.000 0.456 3006 A N 2.226 125.171 122.820 0.208 0.000 2.435 3006 A HA 0.683 5.003 4.320 0.000 0.000 0.304 3006 A C -1.686 175.885 177.584 -0.021 0.000 1.064 3006 A CA -0.658 51.444 52.037 0.109 0.000 0.727 3006 A CB 1.570 20.582 19.000 0.019 0.000 1.284 3006 A HN 0.518 nan 8.150 nan 0.000 0.415 3007 L N 2.537 123.594 121.223 -0.277 0.000 2.343 3007 L HA 0.666 5.006 4.340 0.000 0.000 0.278 3007 L C -1.290 175.437 176.870 -0.238 0.000 0.996 3007 L CA -0.281 54.266 54.840 -0.489 0.000 0.831 3007 L CB 1.738 43.155 42.059 -1.070 0.000 1.232 3007 L HN 0.391 nan 8.230 nan 0.000 0.413 3008 V N 6.861 126.686 119.914 -0.148 0.000 2.328 3008 V HA 0.403 4.523 4.120 0.000 0.000 0.278 3008 V C 0.313 176.362 176.094 -0.075 0.000 1.021 3008 V CA -0.440 61.812 62.300 -0.079 0.000 0.838 3008 V CB 1.204 33.003 31.823 -0.041 0.000 0.999 3008 V HN 0.588 nan 8.190 nan 0.000 0.447 3009 I N 6.051 126.583 120.570 -0.063 0.000 2.337 3009 I HA 0.227 4.397 4.170 0.000 0.000 0.291 3009 I C -0.288 175.812 176.117 -0.027 0.000 1.046 3009 I CA -0.265 61.005 61.300 -0.049 0.000 1.324 3009 I CB 1.025 38.999 38.000 -0.042 0.000 1.409 3009 I HN 0.403 nan 8.210 nan 0.000 0.494 3010 L N 8.125 129.333 121.223 -0.025 0.000 2.262 3010 L HA 0.710 5.050 4.340 0.000 0.000 0.288 3010 L C -0.022 176.840 176.870 -0.014 0.000 1.035 3010 L CA 0.002 54.831 54.840 -0.018 0.000 0.820 3010 L CB 0.791 42.839 42.059 -0.018 0.000 1.204 3010 L HN 0.655 nan 8.230 nan 0.000 0.424 3011 A N 4.726 127.539 122.820 -0.012 0.000 2.330 3011 A HA 0.528 4.848 4.320 0.000 0.000 0.329 3011 A C -0.456 177.122 177.584 -0.011 0.000 1.135 3011 A CA -0.858 51.175 52.037 -0.008 0.000 0.817 3011 A CB 0.707 19.705 19.000 -0.003 0.000 1.269 3011 A HN 0.702 nan 8.150 nan 0.000 0.469 3012 K N 0.213 120.608 120.400 -0.008 0.000 2.489 3012 K HA 0.306 4.626 4.320 0.000 0.000 0.278 3012 K C 1.086 177.678 176.600 -0.013 0.000 1.000 3012 K CA 1.396 57.677 56.287 -0.010 0.000 1.012 3012 K CB -0.068 32.428 32.500 -0.007 0.000 0.903 3012 K HN 1.790 nan 8.250 nan 0.000 0.485 3013 G N 1.780 110.570 108.800 -0.016 0.000 2.143 3013 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 3013 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 3013 G C 0.121 175.005 174.900 -0.027 0.000 0.981 3013 G CA 0.149 45.236 45.100 -0.021 0.000 0.665 3013 G HN 0.926 nan 8.290 nan 0.000 0.528 3014 A N -0.128 122.677 122.820 -0.025 0.000 2.445 3014 A HA 0.549 4.869 4.320 0.000 0.000 0.242 3014 A C 0.701 178.263 177.584 -0.037 0.000 1.075 3014 A CA 0.070 52.089 52.037 -0.031 0.000 0.777 3014 A CB 0.418 19.402 19.000 -0.025 0.000 1.013 3014 A HN 0.309 nan 8.150 nan 0.000 0.493 3015 E N 1.920 122.091 120.200 -0.047 0.000 2.217 3015 E HA 0.055 4.405 4.350 0.000 0.000 0.279 3015 E C 0.477 177.051 176.600 -0.043 0.000 1.068 3015 E CA -0.120 56.249 56.400 -0.052 0.000 0.882 3015 E CB 0.408 30.066 29.700 -0.070 0.000 1.039 3015 E HN 0.744 nan 8.360 nan 0.000 0.418 3019 T N 0.556 115.090 114.554 -0.033 0.000 2.837 3019 T HA -0.003 4.348 4.350 0.000 0.000 0.248 3019 T C 1.926 176.612 174.700 -0.023 0.000 1.033 3019 T CA 1.216 63.305 62.100 -0.018 0.000 1.150 3019 T CB 0.096 68.951 68.868 -0.022 0.000 0.865 3019 T HN -0.092 nan 8.240 nan 0.000 0.425 3020 V N 1.710 121.602 119.914 -0.038 0.000 2.358 3020 V HA -0.097 4.023 4.120 0.000 0.000 0.246 3020 V C 2.410 178.460 176.094 -0.075 0.000 1.047 3020 V CA 1.379 63.652 62.300 -0.044 0.000 1.035 3020 V CB -0.663 31.137 31.823 -0.038 0.000 0.658 3020 V HN 0.437 nan 8.190 nan 0.000 0.452 3021 I N 0.078 120.570 120.570 -0.129 0.000 2.163 3021 I HA -0.193 3.977 4.170 0.000 0.000 0.243 3021 I C -0.154 175.860 176.117 -0.173 0.000 1.085 3021 I CA 1.937 63.087 61.300 -0.249 0.000 1.347 3021 I CB -1.344 36.372 38.000 -0.474 0.000 1.044 3021 I HN 0.366 nan 8.210 nan 0.000 0.408 3022 P HA -0.088 nan 4.420 nan 0.000 0.217 3022 P C 1.939 179.211 177.300 -0.046 0.000 1.151 3022 P CA 1.032 64.106 63.100 -0.043 0.000 0.828 3022 P CB 0.101 31.836 31.700 0.057 0.000 0.788 3023 V N 0.403 120.296 119.914 -0.034 0.000 2.358 3023 V HA -0.226 3.894 4.120 0.000 0.000 0.246 3023 V C 2.260 178.340 176.094 -0.024 0.000 1.047 3023 V CA 2.182 64.467 62.300 -0.026 0.000 1.035 3023 V CB -1.096 30.715 31.823 -0.019 0.000 0.658 3023 V HN 0.175 nan 8.190 nan 0.000 0.452 3024 D N 0.026 120.408 120.400 -0.029 0.000 2.097 3024 D HA -0.085 4.555 4.640 0.000 0.000 0.197 3024 D C 1.229 177.525 176.300 -0.007 0.000 0.984 3024 D CA 0.857 54.848 54.000 -0.015 0.000 0.826 3024 D CB -0.107 40.684 40.800 -0.015 0.000 0.973 3024 D HN 0.232 nan 8.370 nan 0.000 0.460 3028 R N 1.067 121.572 120.500 0.008 0.000 2.159 3028 R HA 0.015 4.355 4.340 0.000 0.000 0.237 3028 R C 1.557 177.862 176.300 0.008 0.000 1.131 3028 R CA 1.643 57.750 56.100 0.012 0.000 0.982 3028 R CB -0.062 30.251 30.300 0.022 0.000 0.868 3028 R HN 0.152 nan 8.270 nan 0.000 0.453 3029 A N -0.002 122.821 122.820 0.004 0.000 2.302 3029 A HA 0.277 4.597 4.320 0.000 0.000 0.219 3029 A C 1.258 178.842 177.584 -0.000 0.000 1.243 3029 A CA 0.508 52.545 52.037 0.000 0.000 0.856 3029 A CB -0.160 18.836 19.000 -0.006 0.000 0.893 3029 A HN 0.408 nan 8.150 nan 0.000 0.491 3030 G N -0.584 108.217 108.800 0.002 0.000 2.153 3030 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 3030 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 3030 G C 0.107 175.009 174.900 0.003 0.000 0.994 3030 G CA 0.442 45.543 45.100 0.002 0.000 0.698 3030 G HN 0.507 nan 8.290 nan 0.000 0.521 3031 I N 0.444 121.016 120.570 0.003 0.000 2.395 3031 I HA 0.233 4.403 4.170 0.000 0.000 0.289 3031 I C 0.892 177.019 176.117 0.015 0.000 1.023 3031 I CA -0.470 60.834 61.300 0.007 0.000 1.350 3031 I CB 1.336 39.336 38.000 0.001 0.000 1.409 3031 I HN 0.029 nan 8.210 nan 0.000 0.507 3032 K N 6.471 126.886 120.400 0.025 0.000 2.292 3032 K HA 0.348 4.668 4.320 0.000 0.000 0.290 3032 K C -1.145 175.490 176.600 0.058 0.000 1.083 3032 K CA -0.333 55.975 56.287 0.035 0.000 0.918 3032 K CB 0.536 33.056 32.500 0.033 0.000 1.089 3032 K HN 0.401 nan 8.250 nan 0.000 0.473 3033 V N 3.784 123.723 119.914 0.041 0.000 2.427 3033 V HA 0.247 4.367 4.120 0.000 0.000 0.286 3033 V C -0.087 176.030 176.094 0.040 0.000 1.034 3033 V CA -0.683 61.639 62.300 0.037 0.000 0.893 3033 V CB 1.753 33.581 31.823 0.009 0.000 0.982 3033 V HN 0.745 nan 8.190 nan 0.000 0.452 3034 T N 4.059 118.636 114.554 0.039 0.000 2.791 3034 T HA 0.396 4.746 4.350 0.000 0.000 0.288 3034 T C -0.271 174.414 174.700 -0.024 0.000 0.999 3034 T CA -0.303 61.815 62.100 0.029 0.000 0.952 3034 T CB 1.328 70.246 68.868 0.084 0.000 0.938 3034 T HN 0.347 nan 8.240 nan 0.000 0.444 3035 V N 3.628 123.533 119.914 -0.015 0.000 2.339 3035 V HA 0.550 4.670 4.120 0.000 0.000 0.261 3035 V C 0.519 176.599 176.094 -0.024 0.000 1.058 3035 V CA -0.734 61.551 62.300 -0.025 0.000 0.897 3035 V CB 0.250 32.063 31.823 -0.015 0.000 1.052 3035 V HN 1.026 nan 8.190 nan 0.000 0.480 3036 A N 4.287 127.083 122.820 -0.041 0.000 2.260 3036 A HA 0.723 5.043 4.320 0.000 0.000 0.308 3036 A C 0.696 178.264 177.584 -0.027 0.000 1.254 3036 A CA -0.141 51.877 52.037 -0.033 0.000 0.874 3036 A CB 0.739 19.709 19.000 -0.050 0.000 1.153 3036 A HN 0.897 nan 8.150 nan 0.000 0.527 3037 G N 1.401 110.191 108.800 -0.016 0.000 2.364 3037 G HA2 0.384 4.344 3.960 0.000 0.000 0.267 3037 G HA3 0.384 4.344 3.960 0.000 0.000 0.267 3037 G C 0.732 175.626 174.900 -0.011 0.000 1.233 3037 G CA -0.309 44.783 45.100 -0.012 0.000 0.885 3037 G HN 0.875 nan 8.290 nan 0.000 0.490 3038 L N 3.210 124.427 121.223 -0.011 0.000 2.042 3038 L HA -0.012 4.328 4.340 0.000 0.000 0.210 3038 L C 2.379 179.247 176.870 -0.004 0.000 1.076 3038 L CA 2.505 57.341 54.840 -0.007 0.000 0.749 3038 L CB -0.149 41.909 42.059 -0.002 0.000 0.893 3038 L HN 0.531 nan 8.230 nan 0.000 0.432 3039 A N -0.978 121.841 122.820 -0.003 0.000 3.012 3039 A HA 0.606 4.926 4.320 0.000 0.000 0.295 3039 A C 0.853 178.436 177.584 -0.002 0.000 1.338 3039 A CA 0.281 52.317 52.037 -0.001 0.000 0.981 3039 A CB -1.304 17.695 19.000 -0.001 0.000 1.091 3039 A HN 0.800 nan 8.150 nan 0.000 0.602 3040 G N 0.131 108.930 108.800 -0.002 0.000 2.582 3040 G HA2 -0.184 3.776 3.960 0.000 0.000 0.222 3040 G HA3 -0.184 3.776 3.960 0.000 0.000 0.222 3040 G C 0.270 175.169 174.900 -0.001 0.000 1.311 3040 G CA -0.071 45.029 45.100 -0.001 0.000 0.915 3040 G HN 0.343 nan 8.290 nan 0.000 0.528 3041 K N 0.414 120.814 120.400 -0.000 0.000 2.444 3041 K HA 0.157 4.477 4.320 0.000 0.000 0.193 3041 K C 0.309 176.909 176.600 -0.001 0.000 1.024 3041 K CA 0.116 56.403 56.287 0.000 0.000 1.077 3041 K CB 0.143 32.644 32.500 0.002 0.000 0.833 3041 K HN 0.456 nan 8.250 nan 0.000 0.517 3042 D N 2.480 122.880 120.400 -0.001 0.000 2.400 3042 D HA 0.045 4.685 4.640 0.000 0.000 0.238 3042 D C -2.321 173.978 176.300 -0.003 0.000 1.157 3042 D CA -1.184 52.815 54.000 -0.001 0.000 0.889 3042 D CB 0.416 41.215 40.800 -0.001 0.000 1.199 3042 D HN -0.108 nan 8.370 nan 0.000 0.436 3043 P HA -0.008 nan 4.420 nan 0.000 0.266 3043 P C -0.620 176.677 177.300 -0.005 0.000 1.195 3043 P CA 0.002 63.100 63.100 -0.003 0.000 0.768 3043 P CB 0.609 32.308 31.700 -0.003 0.000 0.838 3044 V N 3.857 123.767 119.914 -0.006 0.000 2.384 3044 V HA 0.242 4.362 4.120 0.000 0.000 0.287 3044 V C 0.242 176.331 176.094 -0.008 0.000 1.020 3044 V CA -0.476 61.820 62.300 -0.007 0.000 0.850 3044 V CB 1.203 33.020 31.823 -0.009 0.000 0.987 3044 V HN 0.485 nan 8.190 nan 0.000 0.436 3045 Q N 3.183 122.978 119.800 -0.008 0.000 2.288 3045 Q HA 0.324 4.664 4.340 0.000 0.000 0.258 3045 Q C -0.525 175.468 176.000 -0.012 0.000 0.957 3045 Q CA -0.370 55.428 55.803 -0.009 0.000 0.919 3045 Q CB 1.015 29.748 28.738 -0.008 0.000 1.185 3045 Q HN 0.882 nan 8.270 nan 0.000 0.408 3046 C N 1.315 120.607 119.300 -0.014 0.000 2.478 3046 C HA 0.201 4.661 4.460 0.000 0.000 0.379 3046 C C 2.245 177.223 174.990 -0.020 0.000 1.470 3046 C CA 0.029 59.036 59.018 -0.018 0.000 2.066 3046 C CB 0.877 28.605 27.740 -0.019 0.000 2.001 3046 C HN 1.102 nan 8.230 nan 0.000 0.550 3047 S N 0.707 116.392 115.700 -0.025 0.000 2.387 3047 S HA -0.191 4.279 4.470 0.000 0.000 0.230 3047 S C 1.092 175.678 174.600 -0.023 0.000 1.035 3047 S CA 1.557 59.740 58.200 -0.028 0.000 1.014 3047 S CB -0.300 62.876 63.200 -0.039 0.000 0.836 3047 S HN 0.721 nan 8.310 nan 0.000 0.466 3048 R N 1.040 121.527 120.500 -0.021 0.000 2.791 3048 R HA 0.334 4.674 4.340 0.000 0.000 0.357 3048 R C -0.474 175.819 176.300 -0.012 0.000 1.173 3048 R CA 0.147 56.238 56.100 -0.016 0.000 1.060 3048 R CB -0.501 29.790 30.300 -0.015 0.000 1.406 3048 R HN 0.222 nan 8.270 nan 0.000 0.580 3049 D N -1.711 118.682 120.400 -0.012 0.000 3.067 3049 D HA -0.172 4.468 4.640 0.000 0.000 0.216 3049 D C -0.334 175.961 176.300 -0.008 0.000 1.162 3049 D CA 0.928 54.923 54.000 -0.009 0.000 0.960 3049 D CB -1.227 39.569 40.800 -0.007 0.000 1.129 3049 D HN 0.093 nan 8.370 nan 0.000 0.408 3050 V N 0.655 120.563 119.914 -0.009 0.000 2.715 3050 V HA 0.175 4.295 4.120 0.000 0.000 0.299 3050 V C 0.918 177.008 176.094 -0.008 0.000 1.054 3050 V CA -0.216 62.080 62.300 -0.007 0.000 1.077 3050 V CB 1.791 33.609 31.823 -0.008 0.000 0.972 3050 V HN -0.044 nan 8.190 nan 0.000 0.484 3051 V N 6.849 126.759 119.914 -0.006 0.000 2.357 3051 V HA 0.468 4.588 4.120 0.000 0.000 0.284 3051 V C -0.089 176.001 176.094 -0.006 0.000 1.018 3051 V CA -0.320 61.976 62.300 -0.006 0.000 0.841 3051 V CB 1.359 33.179 31.823 -0.005 0.000 0.991 3051 V HN 0.612 nan 8.190 nan 0.000 0.437 3052 I N 3.872 124.438 120.570 -0.007 0.000 2.404 3052 I HA 0.401 4.571 4.170 0.000 0.000 0.293 3052 I C -0.328 175.785 176.117 -0.006 0.000 0.992 3052 I CA -0.314 60.982 61.300 -0.007 0.000 1.149 3052 I CB 1.754 39.748 38.000 -0.009 0.000 1.315 3052 I HN 0.511 nan 8.210 nan 0.000 0.446 3053 C N 7.666 126.963 119.300 -0.004 0.000 2.246 3053 C HA 0.347 4.807 4.460 0.000 0.000 0.329 3053 C C -1.631 173.356 174.990 -0.003 0.000 1.221 3053 C CA -1.357 57.659 59.018 -0.003 0.000 1.697 3053 C CB -0.496 27.243 27.740 -0.001 0.000 2.312 3053 C HN 0.515 nan 8.230 nan 0.000 0.509 3054 P HA 0.065 nan 4.420 nan 0.000 0.269 3054 P C 0.170 177.470 177.300 -0.001 0.000 1.217 3054 P CA 0.391 63.488 63.100 -0.005 0.000 0.783 3054 P CB 1.006 32.702 31.700 -0.007 0.000 0.898 3055 D N -0.440 119.961 120.400 0.001 0.000 2.289 3055 D HA 0.191 4.831 4.640 0.000 0.000 0.207 3055 D C 0.846 177.151 176.300 0.010 0.000 0.966 3055 D CA 0.959 54.963 54.000 0.007 0.000 0.868 3055 D CB 0.399 41.206 40.800 0.011 0.000 0.943 3055 D HN 0.521 nan 8.370 nan 0.000 0.514 3056 A N -0.030 122.795 122.820 0.008 0.000 2.536 3056 A HA 0.502 4.823 4.320 0.000 0.000 0.293 3056 A C -0.854 176.733 177.584 0.005 0.000 1.119 3056 A CA -0.546 51.497 52.037 0.011 0.000 0.654 3056 A CB 0.824 19.837 19.000 0.022 0.000 1.291 3056 A HN 0.010 nan 8.150 nan 0.000 0.439 3057 S N -0.443 115.261 115.700 0.007 0.000 2.616 3057 S HA 0.475 4.945 4.470 0.000 0.000 0.277 3057 S C 0.779 175.381 174.600 0.003 0.000 1.234 3057 S CA -0.154 58.048 58.200 0.003 0.000 1.028 3057 S CB 1.183 64.385 63.200 0.004 0.000 0.988 3057 S HN 1.607 nan 8.310 nan 0.000 0.522 3058 L N 1.066 122.286 121.223 -0.005 0.000 2.141 3058 L HA 0.041 4.381 4.340 0.000 0.000 0.209 3058 L C 2.440 179.311 176.870 0.002 0.000 1.094 3058 L CA 2.024 56.858 54.840 -0.010 0.000 0.763 3058 L CB -1.041 41.006 42.059 -0.020 0.000 0.908 3058 L HN 0.992 nan 8.230 nan 0.000 0.437 3059 E N -0.230 119.972 120.200 0.003 0.000 2.085 3059 E HA -0.237 4.113 4.350 0.000 0.000 0.194 3059 E C 1.676 178.285 176.600 0.015 0.000 0.994 3059 E CA 2.092 58.495 56.400 0.006 0.000 0.801 3059 E CB -0.183 29.519 29.700 0.004 0.000 0.743 3059 E HN 0.572 nan 8.360 nan 0.000 0.453 3060 D N -0.529 119.882 120.400 0.019 0.000 2.201 3060 D HA 0.046 4.686 4.640 0.000 0.000 0.209 3060 D C 1.834 178.163 176.300 0.048 0.000 0.961 3060 D CA 1.269 55.285 54.000 0.027 0.000 0.861 3060 D CB -0.443 40.370 40.800 0.022 0.000 0.997 3060 D HN 0.308 nan 8.370 nan 0.000 0.486 3061 A N 2.000 124.855 122.820 0.058 0.000 1.972 3061 A HA -0.227 4.093 4.320 0.000 0.000 0.219 3061 A C 2.051 179.738 177.584 0.171 0.000 1.169 3061 A CA 2.043 54.148 52.037 0.114 0.000 0.635 3061 A CB -0.618 18.425 19.000 0.072 0.000 0.810 3061 A HN 0.358 nan 8.150 nan 0.000 0.446 3062 K N -0.019 120.440 120.400 0.098 0.000 2.281 3062 K HA -0.133 4.187 4.320 0.000 0.000 0.203 3062 K C 1.499 178.165 176.600 0.110 0.000 1.046 3062 K CA 1.821 58.171 56.287 0.105 0.000 0.938 3062 K CB -0.180 32.343 32.500 0.039 0.000 0.737 3062 K HN 0.422 nan 8.250 nan 0.000 0.458 3063 K N 0.471 120.917 120.400 0.077 0.000 2.323 3063 K HA 0.068 4.388 4.320 0.000 0.000 0.197 3063 K C 0.127 176.741 176.600 0.024 0.000 1.043 3063 K CA 0.133 56.444 56.287 0.041 0.000 0.997 3063 K CB 0.395 32.909 32.500 0.023 0.000 0.807 3063 K HN 0.054 nan 8.250 nan 0.000 0.497 3064 E N 2.004 122.231 120.200 0.046 0.000 2.053 3064 E HA 0.068 4.418 4.350 0.000 0.000 0.297 3064 E C 0.301 176.797 176.600 -0.174 0.000 1.173 3064 E CA 0.204 56.591 56.400 -0.021 0.000 1.219 3064 E CB -0.805 28.914 29.700 0.031 0.000 1.103 3064 E HN 0.399 nan 8.360 nan 0.000 0.476 3065 G N 3.339 112.049 108.800 -0.151 0.000 3.044 3065 G HA2 -0.245 3.715 3.960 0.000 0.000 0.648 3065 G HA3 -0.245 3.715 3.960 0.000 0.000 0.648 3065 G C -2.368 172.306 174.900 -0.376 0.000 1.620 3065 G CA -1.061 43.908 45.100 -0.218 0.000 1.109 3065 G HN 0.258 nan 8.290 nan 0.000 0.587 3066 P HA 0.317 nan 4.420 nan 0.000 0.267 3066 P C -0.439 176.665 177.300 -0.325 0.000 1.200 3066 P CA 0.283 63.278 63.100 -0.175 0.000 0.772 3066 P CB 0.229 31.884 31.700 -0.076 0.000 0.855 3067 Y N 0.099 120.393 120.300 -0.010 0.000 2.487 3067 Y HA 0.208 4.758 4.550 -0.000 0.000 0.337 3067 Y C 1.557 177.450 175.900 -0.012 0.000 1.076 3067 Y CA -0.122 57.971 58.100 -0.011 0.000 1.115 3067 Y CB 1.085 39.539 38.460 -0.010 0.000 1.235 3067 Y HN 0.364 nan 8.280 nan 0.000 0.468 3068 D N 0.675 121.160 120.400 0.142 0.000 2.277 3068 D HA 0.004 4.644 4.640 0.000 0.000 0.208 3068 D C -0.430 175.907 176.300 0.062 0.000 0.962 3068 D CA 1.084 55.126 54.000 0.070 0.000 0.865 3068 D CB 0.881 41.704 40.800 0.038 0.000 0.939 3068 D HN 0.185 nan 8.370 nan 0.000 0.510 3069 V N 0.502 120.466 119.914 0.084 0.000 3.000 3069 V HA 0.254 4.374 4.120 0.000 0.000 0.300 3069 V C -1.659 174.440 176.094 0.009 0.000 1.251 3069 V CA -0.694 61.624 62.300 0.030 0.000 0.972 3069 V CB 2.570 34.383 31.823 -0.017 0.000 1.065 3069 V HN -0.274 nan 8.190 nan 0.000 0.431 3070 V N 6.524 126.430 119.914 -0.013 0.000 2.448 3070 V HA 0.596 4.716 4.120 0.000 0.000 0.295 3070 V C -0.334 175.747 176.094 -0.022 0.000 1.025 3070 V CA -0.519 61.743 62.300 -0.062 0.000 0.859 3070 V CB 1.893 33.686 31.823 -0.051 0.000 0.988 3070 V HN 0.686 nan 8.190 nan 0.000 0.431 3071 V N 6.474 126.371 119.914 -0.028 0.000 2.483 3071 V HA 0.511 4.631 4.120 0.000 0.000 0.295 3071 V C -0.254 175.866 176.094 0.044 0.000 1.035 3071 V CA -0.555 61.772 62.300 0.045 0.000 0.896 3071 V CB 1.789 33.642 31.823 0.049 0.000 0.986 3071 V HN 0.640 nan 8.190 nan 0.000 0.447 3072 L N 6.645 127.918 121.223 0.083 0.000 2.353 3072 L HA 0.443 4.783 4.340 0.000 0.000 0.270 3072 L C -2.522 174.360 176.870 0.019 0.000 1.003 3072 L CA -1.604 53.260 54.840 0.040 0.000 0.862 3072 L CB 1.724 43.805 42.059 0.037 0.000 1.221 3072 L HN 0.422 nan 8.230 nan 0.000 0.430 3073 P HA 0.095 nan 4.420 nan 0.000 0.271 3073 P C 0.297 177.559 177.300 -0.064 0.000 1.244 3073 P CA -0.112 62.967 63.100 -0.035 0.000 0.793 3073 P CB 0.784 32.469 31.700 -0.024 0.000 0.984 3074 G N -1.018 107.725 108.800 -0.095 0.000 2.714 3074 G HA2 0.548 4.508 3.960 0.000 0.000 0.197 3074 G HA3 0.548 4.508 3.960 0.000 0.000 0.197 3074 G C -0.146 174.709 174.900 -0.074 0.000 1.449 3074 G CA -0.432 44.613 45.100 -0.092 0.000 1.065 3074 G HN 0.833 nan 8.290 nan 0.000 0.575 3075 G N -1.236 107.512 108.800 -0.086 0.000 3.355 3075 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 3075 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 3075 G C 0.442 175.303 174.900 -0.065 0.000 1.097 3075 G CA 0.239 45.293 45.100 -0.076 0.000 0.881 3075 G HN 0.539 nan 8.290 nan 0.000 0.550 3076 N N 0.306 118.965 118.700 -0.069 0.000 2.069 3076 N HA -0.141 4.599 4.740 0.000 0.000 0.191 3076 N C 2.455 177.943 175.510 -0.036 0.000 1.031 3076 N CA 1.705 54.724 53.050 -0.052 0.000 0.852 3076 N CB -0.101 38.355 38.487 -0.052 0.000 1.018 3076 N HN 0.641 nan 8.380 nan 0.000 0.423 3077 L N 1.105 122.309 121.223 -0.032 0.000 2.109 3077 L HA 0.081 4.421 4.340 0.000 0.000 0.207 3077 L C 2.135 178.993 176.870 -0.020 0.000 1.086 3077 L CA 1.624 56.450 54.840 -0.023 0.000 0.760 3077 L CB -1.123 40.924 42.059 -0.020 0.000 0.910 3077 L HN 0.102 nan 8.230 nan 0.000 0.437 3078 G N -0.748 108.037 108.800 -0.025 0.000 2.446 3078 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 3078 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 3078 G C 1.610 176.500 174.900 -0.016 0.000 1.168 3078 G CA 0.937 46.025 45.100 -0.020 0.000 0.771 3078 G HN 0.623 nan 8.290 nan 0.000 0.551 3079 A N 0.294 123.100 122.820 -0.023 0.000 1.902 3079 A HA -0.095 4.225 4.320 0.000 0.000 0.217 3079 A C 2.359 179.933 177.584 -0.017 0.000 1.181 3079 A CA 1.982 54.007 52.037 -0.020 0.000 0.623 3079 A CB -0.439 18.544 19.000 -0.028 0.000 0.818 3079 A HN 0.487 nan 8.150 nan 0.000 0.443 3080 Q N -0.396 119.394 119.800 -0.018 0.000 2.050 3080 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 3080 Q C 1.949 177.945 176.000 -0.007 0.000 0.980 3080 Q CA 1.719 57.512 55.803 -0.016 0.000 0.840 3080 Q CB -0.359 28.371 28.738 -0.014 0.000 0.898 3080 Q HN 0.807 nan 8.270 nan 0.000 0.424 3081 N N 0.360 119.060 118.700 -0.001 0.000 2.149 3081 N HA -0.140 4.600 4.740 0.000 0.000 0.188 3081 N C 1.819 177.346 175.510 0.028 0.000 1.019 3081 N CA 0.676 53.732 53.050 0.010 0.000 0.857 3081 N CB -0.027 38.463 38.487 0.005 0.000 0.997 3081 N HN 0.142 nan 8.380 nan 0.000 0.426 3082 L N 0.167 121.407 121.223 0.028 0.000 2.056 3082 L HA -0.097 4.243 4.340 0.000 0.000 0.207 3082 L C 2.213 179.151 176.870 0.113 0.000 1.078 3082 L CA 0.812 55.693 54.840 0.068 0.000 0.749 3082 L CB -0.274 41.815 42.059 0.050 0.000 0.901 3082 L HN 0.127 nan 8.230 nan 0.000 0.433 3083 S N -0.483 115.213 115.700 -0.006 0.000 2.419 3083 S HA -0.180 4.290 4.470 0.000 0.000 0.233 3083 S C 1.692 176.232 174.600 -0.101 0.000 1.016 3083 S CA 1.164 59.259 58.200 -0.175 0.000 0.974 3083 S CB -0.154 62.963 63.200 -0.139 0.000 0.786 3083 S HN 0.452 nan 8.310 nan 0.000 0.492 3084 E N 0.705 120.925 120.200 0.034 0.000 2.442 3084 E HA 0.111 4.461 4.350 0.000 0.000 0.195 3084 E C 0.468 177.145 176.600 0.128 0.000 1.030 3084 E CA -0.150 56.292 56.400 0.070 0.000 0.869 3084 E CB 0.266 29.987 29.700 0.034 0.000 0.857 3084 E HN 0.184 nan 8.360 nan 0.000 0.505 3085 S N 0.114 115.913 115.700 0.166 0.000 2.481 3085 S HA 0.276 4.746 4.470 0.000 0.000 0.276 3085 S C 0.938 175.574 174.600 0.060 0.000 1.247 3085 S CA -0.114 58.146 58.200 0.099 0.000 1.053 3085 S CB 1.236 64.472 63.200 0.060 0.000 0.925 3085 S HN 0.247 nan 8.310 nan 0.000 0.491 3086 A N 5.096 127.924 122.820 0.013 0.000 2.014 3086 A HA 0.232 4.552 4.320 0.000 0.000 0.218 3086 A C 2.247 179.772 177.584 -0.098 0.000 1.163 3086 A CA 1.305 53.317 52.037 -0.042 0.000 0.652 3086 A CB -0.921 18.071 19.000 -0.014 0.000 0.808 3086 A HN 1.109 nan 8.150 nan 0.000 0.449 3087 A N -0.489 122.290 122.820 -0.067 0.000 1.930 3087 A HA 0.042 4.362 4.320 0.000 0.000 0.217 3087 A C 2.157 179.675 177.584 -0.109 0.000 1.175 3087 A CA 1.615 53.612 52.037 -0.067 0.000 0.627 3087 A CB -0.739 18.240 19.000 -0.035 0.000 0.815 3087 A HN 0.325 nan 8.150 nan 0.000 0.443 3088 V N 0.472 120.304 119.914 -0.138 0.000 2.358 3088 V HA -0.255 3.865 4.120 0.000 0.000 0.246 3088 V C 2.537 178.415 176.094 -0.360 0.000 1.047 3088 V CA 2.281 64.477 62.300 -0.173 0.000 1.035 3088 V CB -0.603 31.191 31.823 -0.049 0.000 0.658 3088 V HN 0.692 nan 8.190 nan 0.000 0.452 3089 K N 0.338 120.339 120.400 -0.665 0.000 2.032 3089 K HA -0.263 4.057 4.320 0.000 0.000 0.209 3089 K C 2.081 178.524 176.600 -0.261 0.000 1.048 3089 K CA 2.202 58.095 56.287 -0.657 0.000 0.927 3089 K CB -0.168 32.017 32.500 -0.525 0.000 0.712 3089 K HN 0.601 nan 8.250 nan 0.000 0.441 3090 E N 0.575 120.669 120.200 -0.178 0.000 2.051 3090 E HA -0.189 4.161 4.350 0.000 0.000 0.192 3090 E C 2.172 178.730 176.600 -0.069 0.000 0.991 3090 E CA 1.514 57.857 56.400 -0.095 0.000 0.799 3090 E CB -0.178 29.483 29.700 -0.066 0.000 0.748 3090 E HN 0.367 nan 8.360 nan 0.000 0.449 3091 I N 1.111 121.638 120.570 -0.072 0.000 2.163 3091 I HA -0.302 3.868 4.170 0.000 0.000 0.243 3091 I C 2.383 178.484 176.117 -0.028 0.000 1.085 3091 I CA 1.145 62.424 61.300 -0.035 0.000 1.347 3091 I CB -0.257 37.717 38.000 -0.044 0.000 1.044 3091 I HN 0.126 nan 8.210 nan 0.000 0.408 3092 L N 0.261 121.452 121.223 -0.053 0.000 2.093 3092 L HA -0.199 4.141 4.340 0.000 0.000 0.208 3092 L C 2.576 179.436 176.870 -0.016 0.000 1.085 3092 L CA 1.378 56.205 54.840 -0.021 0.000 0.755 3092 L CB -0.615 41.439 42.059 -0.009 0.000 0.904 3092 L HN 0.199 nan 8.230 nan 0.000 0.435 3093 K N 0.078 120.455 120.400 -0.039 0.000 2.057 3093 K HA -0.246 4.074 4.320 0.000 0.000 0.207 3093 K C 2.035 178.627 176.600 -0.014 0.000 1.049 3093 K CA 1.624 57.892 56.287 -0.031 0.000 0.931 3093 K CB -0.118 32.354 32.500 -0.046 0.000 0.714 3093 K HN 0.328 nan 8.250 nan 0.000 0.440 3094 E N 0.937 121.131 120.200 -0.010 0.000 2.077 3094 E HA -0.263 4.087 4.350 0.000 0.000 0.193 3094 E C 2.174 178.784 176.600 0.018 0.000 0.989 3094 E CA 1.176 57.579 56.400 0.005 0.000 0.800 3094 E CB 0.129 29.837 29.700 0.014 0.000 0.746 3094 E HN 0.094 nan 8.360 nan 0.000 0.452 3095 Q N 1.047 120.862 119.800 0.025 0.000 2.061 3095 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 3095 Q C 1.832 177.849 176.000 0.028 0.000 0.984 3095 Q CA 2.165 57.989 55.803 0.036 0.000 0.846 3095 Q CB -0.178 28.581 28.738 0.036 0.000 0.902 3095 Q HN 0.386 nan 8.270 nan 0.000 0.421 3096 E N -0.633 119.580 120.200 0.022 0.000 2.051 3096 E HA -0.171 4.179 4.350 0.000 0.000 0.192 3096 E C 1.600 178.210 176.600 0.017 0.000 0.991 3096 E CA 1.283 57.696 56.400 0.023 0.000 0.799 3096 E CB -0.113 29.599 29.700 0.020 0.000 0.748 3096 E HN 0.506 nan 8.360 nan 0.000 0.449 3097 N N -0.167 118.539 118.700 0.010 0.000 2.244 3097 N HA -0.156 4.584 4.740 0.000 0.000 0.183 3097 N C 1.451 176.966 175.510 0.009 0.000 1.016 3097 N CA 1.015 54.069 53.050 0.007 0.000 0.866 3097 N CB -0.032 38.455 38.487 0.000 0.000 0.980 3097 N HN 0.132 nan 8.380 nan 0.000 0.430 3098 R N 0.843 121.350 120.500 0.012 0.000 2.426 3098 R HA 0.183 4.524 4.340 0.000 0.000 0.263 3098 R C -0.413 175.896 176.300 0.014 0.000 0.961 3098 R CA -0.122 55.984 56.100 0.011 0.000 1.086 3098 R CB 0.253 30.559 30.300 0.010 0.000 1.186 3098 R HN -0.197 nan 8.270 nan 0.000 0.537 3099 K N 0.079 120.489 120.400 0.017 0.000 3.244 3099 K HA -0.127 4.193 4.320 0.000 0.000 0.270 3099 K C -0.208 176.405 176.600 0.021 0.000 1.016 3099 K CA 1.171 57.470 56.287 0.019 0.000 0.754 3099 K CB -1.907 30.602 32.500 0.015 0.000 1.326 3099 K HN 0.665 nan 8.250 nan 0.000 0.465 3100 G N 0.191 109.008 108.800 0.027 0.000 2.417 3100 G HA2 0.578 4.538 3.960 0.000 0.000 0.334 3100 G HA3 0.578 4.538 3.960 0.000 0.000 0.334 3100 G C -0.405 174.514 174.900 0.032 0.000 1.150 3100 G CA -0.906 44.214 45.100 0.033 0.000 0.923 3100 G HN 0.179 nan 8.290 nan 0.000 0.485 3101 L N 0.830 122.069 121.223 0.026 0.000 2.426 3101 L HA 0.530 4.870 4.340 0.000 0.000 0.271 3101 L C -0.198 176.686 176.870 0.024 0.000 1.169 3101 L CA -0.037 54.814 54.840 0.019 0.000 0.836 3101 L CB 0.535 42.594 42.059 0.000 0.000 1.112 3101 L HN 0.351 nan 8.230 nan 0.000 0.465 3102 I N 4.813 125.401 120.570 0.031 0.000 2.436 3102 I HA 0.569 4.739 4.170 0.000 0.000 0.289 3102 I C -0.539 175.615 176.117 0.062 0.000 1.010 3102 I CA -0.615 60.710 61.300 0.042 0.000 1.098 3102 I CB 1.724 39.754 38.000 0.051 0.000 1.266 3102 I HN 0.753 nan 8.210 nan 0.000 0.434 3103 A N 5.428 128.301 122.820 0.089 0.000 2.311 3103 A HA 0.904 5.224 4.320 0.000 0.000 0.306 3103 A C -0.704 177.070 177.584 0.318 0.000 1.189 3103 A CA -0.452 51.710 52.037 0.208 0.000 0.791 3103 A CB 1.262 20.300 19.000 0.062 0.000 1.172 3103 A HN 0.767 nan 8.150 nan 0.000 0.481 3104 A N 2.676 125.644 122.820 0.248 0.000 2.371 3104 A HA 0.807 5.127 4.320 0.000 0.000 0.311 3104 A C -0.755 176.729 177.584 -0.167 0.000 1.068 3104 A CA -0.429 51.644 52.037 0.059 0.000 0.744 3104 A CB 0.891 19.899 19.000 0.013 0.000 1.239 3104 A HN 1.245 nan 8.150 nan 0.000 0.435 3105 I N 1.711 122.062 120.570 -0.365 0.000 2.785 3105 I HA 0.511 4.681 4.170 0.000 0.000 0.302 3105 I C 0.911 176.866 176.117 -0.271 0.000 1.069 3105 I CA -0.181 60.787 61.300 -0.554 0.000 1.045 3105 I CB 1.654 39.002 38.000 -1.087 0.000 1.236 3105 I HN 1.241 nan 8.210 nan 0.000 0.429 3106 C N 3.960 123.147 119.300 -0.188 0.000 5.333 3106 C HA -0.366 4.094 4.460 0.000 0.000 0.297 3106 C C 2.238 177.217 174.990 -0.019 0.000 2.206 3106 C CA 1.470 60.456 59.018 -0.053 0.000 2.002 3106 C CB -1.694 25.993 27.740 -0.087 0.000 3.232 3106 C HN 1.048 nan 8.230 nan 0.000 0.528 3107 A N 0.591 123.381 122.820 -0.051 0.000 2.132 3107 A HA 0.388 4.708 4.320 0.000 0.000 0.213 3107 A C 2.236 179.797 177.584 -0.038 0.000 1.154 3107 A CA 2.043 54.060 52.037 -0.032 0.000 0.753 3107 A CB -1.056 17.912 19.000 -0.054 0.000 0.826 3107 A HN 1.988 nan 8.150 nan 0.000 0.469 3108 G N 1.074 109.838 108.800 -0.060 0.000 2.475 3108 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 3108 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 3108 G C -0.362 174.517 174.900 -0.034 0.000 1.125 3108 G CA 1.296 46.368 45.100 -0.048 0.000 0.755 3108 G HN 0.497 nan 8.290 nan 0.000 0.565 3109 P HA -0.070 nan 4.420 nan 0.000 0.221 3109 P C 2.160 179.433 177.300 -0.046 0.000 1.145 3109 P CA 1.813 64.876 63.100 -0.061 0.000 0.795 3109 P CB -0.256 31.390 31.700 -0.089 0.000 0.775 3110 T N -3.609 110.936 114.554 -0.016 0.000 3.007 3110 T HA -0.010 4.340 4.350 0.000 0.000 0.270 3110 T C 1.796 176.497 174.700 0.001 0.000 1.107 3110 T CA 0.965 63.072 62.100 0.012 0.000 1.118 3110 T CB -0.887 67.989 68.868 0.014 0.000 0.889 3110 T HN -0.002 nan 8.240 nan 0.000 0.506 3111 A N 1.381 124.192 122.820 -0.015 0.000 2.014 3111 A HA 0.272 4.592 4.320 0.000 0.000 0.218 3111 A C 2.331 179.912 177.584 -0.005 0.000 1.163 3111 A CA 0.742 52.751 52.037 -0.047 0.000 0.652 3111 A CB -0.694 18.318 19.000 0.019 0.000 0.808 3111 A HN 0.558 nan 8.150 nan 0.000 0.449 3112 L N -0.997 120.263 121.223 0.060 0.000 2.056 3112 L HA -0.154 4.186 4.340 0.000 0.000 0.207 3112 L C 2.550 179.571 176.870 0.251 0.000 1.078 3112 L CA 1.198 56.122 54.840 0.139 0.000 0.749 3112 L CB -0.620 41.487 42.059 0.080 0.000 0.901 3112 L HN 0.495 nan 8.230 nan 0.000 0.433 3113 L N 0.605 122.013 121.223 0.308 0.000 1.994 3113 L HA -0.138 4.202 4.340 0.000 0.000 0.208 3113 L C 2.669 179.659 176.870 0.200 0.000 1.071 3113 L CA 2.101 57.224 54.840 0.473 0.000 0.745 3113 L CB -0.846 41.476 42.059 0.439 0.000 0.892 3113 L HN 0.126 nan 8.230 nan 0.000 0.431 3114 A N -1.284 121.545 122.820 0.014 0.000 1.986 3114 A HA -0.274 4.046 4.320 0.000 0.000 0.220 3114 A C 1.872 179.345 177.584 -0.185 0.000 1.171 3114 A CA 2.149 54.100 52.037 -0.143 0.000 0.640 3114 A CB -1.173 17.638 19.000 -0.315 0.000 0.811 3114 A HN 0.810 nan 8.150 nan 0.000 0.451 3115 H N -1.006 118.076 119.070 0.020 0.000 2.520 3115 H HA 0.267 4.823 4.556 -0.000 0.000 0.284 3115 H C -0.538 174.709 175.328 -0.136 0.000 1.037 3115 H CA -0.085 55.938 56.048 -0.040 0.000 1.168 3115 H CB 0.106 29.855 29.762 -0.022 0.000 1.497 3115 H HN 0.592 nan 8.280 nan 0.000 0.547 3116 E N 1.277 121.400 120.200 -0.127 0.000 2.210 3116 E HA -0.185 4.165 4.350 0.000 0.000 0.201 3116 E C -0.743 175.532 176.600 -0.543 0.000 1.339 3116 E CA 0.026 56.015 56.400 -0.685 0.000 0.699 3116 E CB -0.890 28.348 29.700 -0.769 0.000 1.126 3116 E HN 0.428 nan 8.360 nan 0.000 0.355 3117 I N 0.345 120.838 120.570 -0.128 0.000 2.441 3117 I HA 0.296 4.466 4.170 0.000 0.000 0.295 3117 I C 1.561 177.810 176.117 0.220 0.000 0.994 3117 I CA 0.597 61.907 61.300 0.017 0.000 1.144 3117 I CB 1.149 39.204 38.000 0.091 0.000 1.314 3117 I HN 0.446 nan 8.210 nan 0.000 0.445 3118 G N 5.577 114.484 108.800 0.178 0.000 2.249 3118 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 3118 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 3118 G C 0.318 175.523 174.900 0.508 0.000 1.036 3118 G CA -0.210 45.069 45.100 0.299 0.000 0.824 3118 G HN 0.554 nan 8.290 nan 0.000 0.504 3119 F N -0.136 119.880 119.950 0.110 0.000 2.629 3119 F HA 0.275 4.801 4.527 -0.000 0.000 0.377 3119 F C 1.820 177.620 175.800 -0.000 0.000 1.101 3119 F CA 1.180 59.120 58.000 -0.100 0.000 1.301 3119 F CB 0.735 39.647 39.000 -0.146 0.000 1.062 3119 F HN 0.625 nan 8.300 nan 0.000 0.583 3120 G N 2.100 110.946 108.800 0.077 0.000 2.195 3120 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 3120 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 3120 G C 0.099 175.097 174.900 0.163 0.000 0.984 3120 G CA 0.029 45.185 45.100 0.093 0.000 0.633 3120 G HN 0.616 nan 8.290 nan 0.000 0.525 3121 S N -0.018 115.850 115.700 0.280 0.000 2.624 3121 S HA 0.499 4.969 4.470 0.000 0.000 0.263 3121 S C 0.363 175.088 174.600 0.208 0.000 1.287 3121 S CA -0.059 58.279 58.200 0.229 0.000 0.990 3121 S CB 1.546 64.888 63.200 0.237 0.000 0.950 3121 S HN 0.515 nan 8.310 nan 0.000 0.561 3122 K N 1.586 122.054 120.400 0.113 0.000 2.227 3122 K HA 0.506 4.826 4.320 0.000 0.000 0.280 3122 K C -0.725 175.881 176.600 0.010 0.000 1.041 3122 K CA -0.454 55.871 56.287 0.064 0.000 0.905 3122 K CB 0.355 32.874 32.500 0.032 0.000 1.068 3122 K HN 0.484 nan 8.250 nan 0.000 0.470 3123 V N -0.368 119.521 119.914 -0.041 0.000 3.130 3123 V HA 0.699 4.819 4.120 0.000 0.000 0.310 3123 V C -0.784 175.128 176.094 -0.303 0.000 1.158 3123 V CA -0.708 61.507 62.300 -0.142 0.000 1.029 3123 V CB 1.753 33.448 31.823 -0.213 0.000 1.057 3123 V HN 0.760 nan 8.190 nan 0.000 0.436 3124 T N 0.780 115.147 114.554 -0.312 0.000 2.887 3124 T HA 0.926 5.276 4.350 0.000 0.000 0.292 3124 T C -0.376 174.192 174.700 -0.220 0.000 1.087 3124 T CA 0.519 62.328 62.100 -0.486 0.000 1.009 3124 T CB 1.864 70.511 68.868 -0.368 0.000 1.203 3124 T HN 1.901 nan 8.240 nan 0.000 0.518 3125 T N -0.523 113.967 114.554 -0.106 0.000 2.648 3125 T HA 0.448 4.798 4.350 0.000 0.000 0.304 3125 T C -0.898 173.857 174.700 0.092 0.000 1.312 3125 T CA -0.703 61.422 62.100 0.042 0.000 1.023 3125 T CB 0.479 69.435 68.868 0.147 0.000 1.612 3125 T HN 0.781 nan 8.240 nan 0.000 0.487 3126 H N 1.345 120.430 119.070 0.026 0.000 2.732 3126 H HA 0.362 4.918 4.556 -0.000 0.000 0.351 3126 H C -1.847 173.527 175.328 0.077 0.000 1.090 3126 H CA -1.067 54.996 56.048 0.024 0.000 1.431 3126 H CB 1.227 30.986 29.762 -0.006 0.000 1.447 3126 H HN 0.278 nan 8.280 nan 0.000 0.582 3127 P HA -0.183 nan 4.420 nan 0.000 0.218 3127 P C 0.726 178.024 177.300 -0.003 0.000 1.146 3127 P CA 1.430 64.464 63.100 -0.111 0.000 0.813 3127 P CB 0.170 31.744 31.700 -0.211 0.000 0.778 3128 L N -2.601 118.716 121.223 0.158 0.000 2.612 3128 L HA 0.206 4.547 4.340 0.000 0.000 0.230 3128 L C 1.646 178.588 176.870 0.121 0.000 1.140 3128 L CA 0.279 55.224 54.840 0.175 0.000 0.896 3128 L CB -0.419 41.795 42.059 0.259 0.000 1.065 3128 L HN -0.059 nan 8.230 nan 0.000 0.447 3129 A N -0.706 122.189 122.820 0.125 0.000 2.508 3129 A HA 0.074 4.394 4.320 0.000 0.000 0.250 3129 A C 2.049 179.665 177.584 0.052 0.000 1.208 3129 A CA -0.232 51.853 52.037 0.081 0.000 0.960 3129 A CB 0.156 19.214 19.000 0.096 0.000 1.099 3129 A HN 0.188 nan 8.150 nan 0.000 0.542 3130 K N 0.782 121.181 120.400 -0.002 0.000 1.991 3130 K HA -0.229 4.091 4.320 0.000 0.000 0.212 3130 K C 1.209 177.723 176.600 -0.143 0.000 1.049 3130 K CA 2.168 58.353 56.287 -0.171 0.000 0.932 3130 K CB -0.215 31.993 32.500 -0.487 0.000 0.717 3130 K HN 0.305 nan 8.250 nan 0.000 0.441 3131 D N 0.863 121.197 120.400 -0.111 0.000 2.127 3131 D HA -0.178 4.462 4.640 0.000 0.000 0.190 3131 D C 0.778 177.064 176.300 -0.023 0.000 1.000 3131 D CA 1.355 55.311 54.000 -0.073 0.000 0.839 3131 D CB -0.261 40.508 40.800 -0.051 0.000 0.955 3131 D HN 0.131 nan 8.370 nan 0.000 0.446 3136 G N 1.785 110.493 108.800 -0.153 0.000 2.184 3136 G HA2 0.071 4.031 3.960 0.000 0.000 0.206 3136 G HA3 0.071 4.031 3.960 0.000 0.000 0.206 3136 G C 0.808 175.197 174.900 -0.852 0.000 0.995 3136 G CA 0.479 45.348 45.100 -0.385 0.000 0.651 3136 G HN 1.802 nan 8.290 nan 0.000 0.511 3137 G N 0.178 108.672 108.800 -0.510 0.000 2.393 3137 G HA2 -0.254 3.707 3.960 0.000 0.000 0.299 3137 G HA3 -0.254 3.707 3.960 0.000 0.000 0.299 3137 G C 0.466 174.971 174.900 -0.658 0.000 0.990 3137 G CA 1.041 45.879 45.100 -0.437 0.000 1.118 3137 G HN 1.046 nan 8.290 nan 0.000 0.513 3138 H N -1.666 117.083 119.070 -0.536 0.000 2.549 3138 H HA 0.312 4.868 4.556 -0.000 0.000 0.279 3138 H C 0.322 175.002 175.328 -1.080 0.000 1.018 3138 H CA 0.600 55.990 56.048 -1.097 0.000 1.175 3138 H CB 0.471 28.927 29.762 -2.178 0.000 1.485 3138 H HN 0.634 nan 8.280 nan 0.000 0.543 3139 Y N -0.730 119.503 120.300 -0.112 0.000 2.689 3139 Y HA 0.328 4.878 4.550 0.001 0.000 0.333 3139 Y C 0.090 175.996 175.900 0.010 0.000 1.190 3139 Y CA -1.070 57.027 58.100 -0.005 0.000 1.063 3139 Y CB 1.234 39.729 38.460 0.059 0.000 1.294 3139 Y HN -0.303 nan 8.280 nan 0.000 0.466 3140 T N 1.155 115.847 114.554 0.230 0.000 2.786 3140 T HA 0.283 4.633 4.350 0.000 0.000 0.283 3140 T C -1.304 173.498 174.700 0.171 0.000 0.992 3140 T CA -0.503 61.688 62.100 0.152 0.000 0.954 3140 T CB 0.097 69.022 68.868 0.095 0.000 0.934 3140 T HN 0.383 nan 8.240 nan 0.000 0.440 3141 Y N 2.492 122.819 120.300 0.044 0.000 2.397 3141 Y HA 0.456 5.006 4.550 0.001 0.000 0.335 3141 Y C 0.739 176.646 175.900 0.012 0.000 1.213 3141 Y CA 0.387 58.501 58.100 0.022 0.000 1.391 3141 Y CB 0.838 39.304 38.460 0.010 0.000 1.293 3141 Y HN 0.592 nan 8.280 nan 0.000 0.557 3142 S N 2.384 117.792 115.700 -0.488 0.000 2.634 3142 S HA 0.357 4.827 4.470 0.000 0.000 0.296 3142 S C 0.016 174.383 174.600 -0.389 0.000 1.104 3142 S CA -0.615 57.410 58.200 -0.291 0.000 0.920 3142 S CB 1.724 64.793 63.200 -0.217 0.000 1.111 3142 S HN 0.745 nan 8.310 nan 0.000 0.493 3143 E N 1.309 121.419 120.200 -0.151 0.000 2.490 3143 E HA 0.313 4.663 4.350 0.000 0.000 0.209 3143 E C -0.357 176.194 176.600 -0.082 0.000 0.971 3143 E CA 0.095 56.445 56.400 -0.083 0.000 0.988 3143 E CB 0.050 29.753 29.700 0.005 0.000 1.029 3143 E HN 0.669 nan 8.360 nan 0.000 0.496 3144 N N 0.664 119.313 118.700 -0.084 0.000 2.353 3144 N HA -0.036 4.704 4.740 0.000 0.000 0.248 3144 N C 0.697 176.175 175.510 -0.054 0.000 1.240 3144 N CA 0.297 53.315 53.050 -0.053 0.000 0.862 3144 N CB 0.502 38.963 38.487 -0.043 0.000 1.086 3144 N HN 0.088 nan 8.380 nan 0.000 0.453 3145 R N 0.465 120.951 120.500 -0.023 0.000 2.105 3145 R HA -0.028 4.312 4.340 0.000 0.000 0.239 3145 R C -0.115 176.186 176.300 0.002 0.000 1.135 3145 R CA 0.899 56.994 56.100 -0.009 0.000 0.967 3145 R CB 0.016 30.325 30.300 0.015 0.000 0.861 3145 R HN 0.276 nan 8.270 nan 0.000 0.442 3146 V N 0.736 120.660 119.914 0.017 0.000 2.638 3146 V HA 0.240 4.360 4.120 0.000 0.000 0.306 3146 V C -1.081 175.024 176.094 0.018 0.000 1.052 3146 V CA -0.899 61.431 62.300 0.050 0.000 0.885 3146 V CB 1.979 33.858 31.823 0.094 0.000 0.999 3146 V HN 0.017 nan 8.190 nan 0.000 0.424 3147 E N 3.553 123.760 120.200 0.012 0.000 2.224 3147 E HA 0.504 4.854 4.350 0.000 0.000 0.265 3147 E C -0.995 175.614 176.600 0.014 0.000 0.878 3147 E CA -0.573 55.821 56.400 -0.011 0.000 0.759 3147 E CB 1.746 31.409 29.700 -0.063 0.000 1.164 3147 E HN 0.592 nan 8.360 nan 0.000 0.414 3148 K N 3.799 124.208 120.400 0.014 0.000 2.483 3148 K HA 0.305 4.625 4.320 0.000 0.000 0.256 3148 K C -1.451 175.160 176.600 0.020 0.000 0.961 3148 K CA -0.643 55.657 56.287 0.021 0.000 0.873 3148 K CB 0.938 33.449 32.500 0.018 0.000 1.107 3148 K HN 0.420 nan 8.250 nan 0.000 0.432 3149 D N 3.960 124.377 120.400 0.027 0.000 2.462 3149 D HA 0.320 4.960 4.640 0.000 0.000 0.249 3149 D C 0.629 176.953 176.300 0.041 0.000 1.117 3149 D CA 0.740 54.761 54.000 0.035 0.000 0.900 3149 D CB 0.876 41.704 40.800 0.047 0.000 1.039 3149 D HN 0.862 nan 8.370 nan 0.000 0.516 3150 G N 3.200 112.019 108.800 0.033 0.000 2.561 3150 G HA2 -0.297 3.663 3.960 0.000 0.000 0.289 3150 G HA3 -0.297 3.663 3.960 0.000 0.000 0.289 3150 G C 0.705 175.624 174.900 0.031 0.000 1.169 3150 G CA 0.315 45.435 45.100 0.033 0.000 0.980 3150 G HN 0.531 nan 8.290 nan 0.000 0.550 3151 L N 1.024 122.269 121.223 0.036 0.000 2.688 3151 L HA 0.383 4.724 4.340 0.000 0.000 0.234 3151 L C 0.172 177.067 176.870 0.042 0.000 1.192 3151 L CA -0.125 54.735 54.840 0.034 0.000 0.984 3151 L CB -0.100 41.979 42.059 0.033 0.000 1.232 3151 L HN 0.223 nan 8.230 nan 0.000 0.465 3152 I N 1.629 122.228 120.570 0.049 0.000 2.390 3152 I HA 0.298 4.468 4.170 0.000 0.000 0.283 3152 I C -0.544 175.602 176.117 0.048 0.000 1.016 3152 I CA -0.201 61.132 61.300 0.055 0.000 1.151 3152 I CB 2.021 40.063 38.000 0.070 0.000 1.293 3152 I HN 0.046 nan 8.210 nan 0.000 0.458 3153 L N 7.632 128.892 121.223 0.062 0.000 2.333 3153 L HA 0.674 5.014 4.340 0.000 0.000 0.280 3153 L C -0.078 176.890 176.870 0.163 0.000 1.004 3153 L CA -0.023 54.870 54.840 0.088 0.000 0.820 3153 L CB 1.798 43.892 42.059 0.060 0.000 1.247 3153 L HN 0.748 nan 8.230 nan 0.000 0.416 3154 T N 0.313 114.947 114.554 0.133 0.000 2.865 3154 T HA 0.706 5.056 4.350 0.000 0.000 0.294 3154 T C -0.701 174.030 174.700 0.052 0.000 1.119 3154 T CA -0.730 61.419 62.100 0.082 0.000 1.007 3154 T CB 1.945 70.791 68.868 -0.037 0.000 1.225 3154 T HN 0.507 nan 8.240 nan 0.000 0.515 3155 S N -1.383 114.247 115.700 -0.116 0.000 2.638 3155 S HA 0.495 4.965 4.470 0.000 0.000 0.274 3155 S C 0.494 175.003 174.600 -0.151 0.000 1.157 3155 S CA -0.876 57.245 58.200 -0.132 0.000 0.826 3155 S CB 1.695 64.778 63.200 -0.195 0.000 1.139 3155 S HN 0.711 nan 8.310 nan 0.000 0.474 3156 R N 0.925 121.371 120.500 -0.091 0.000 2.052 3156 R HA 0.280 4.620 4.340 0.000 0.000 0.226 3156 R C 1.224 177.539 176.300 0.025 0.000 1.145 3156 R CA 1.158 57.230 56.100 -0.046 0.000 0.952 3156 R CB -0.979 29.292 30.300 -0.048 0.000 0.847 3156 R HN 0.686 nan 8.270 nan 0.000 0.431 3157 G N -1.054 107.755 108.800 0.014 0.000 2.706 3157 G HA2 0.318 4.279 3.960 0.000 0.000 0.307 3157 G HA3 0.318 4.279 3.960 0.000 0.000 0.307 3157 G C -2.428 172.470 174.900 -0.004 0.000 1.307 3157 G CA -0.778 44.361 45.100 0.066 0.000 0.790 3157 G HN -0.203 nan 8.290 nan 0.000 0.503 3158 P HA -0.035 nan 4.420 nan 0.000 0.216 3158 P C 1.997 179.318 177.300 0.036 0.000 1.153 3158 P CA 2.009 65.106 63.100 -0.005 0.000 0.858 3158 P CB 0.056 31.758 31.700 0.003 0.000 0.789 3159 G N -1.202 107.636 108.800 0.062 0.000 2.586 3159 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 3159 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 3159 G C 1.107 176.073 174.900 0.110 0.000 1.128 3159 G CA 1.476 46.631 45.100 0.093 0.000 0.774 3159 G HN 0.412 nan 8.290 nan 0.000 0.543 3160 T N -3.679 110.922 114.554 0.079 0.000 3.085 3160 T HA 0.263 4.613 4.350 0.000 0.000 0.264 3160 T C 2.089 176.867 174.700 0.129 0.000 1.019 3160 T CA 0.717 62.875 62.100 0.097 0.000 0.910 3160 T CB 0.371 69.267 68.868 0.047 0.000 1.059 3160 T HN 0.009 nan 8.240 nan 0.000 0.542 3161 S N 1.385 117.134 115.700 0.082 0.000 2.370 3161 S HA -0.019 4.451 4.470 0.000 0.000 0.226 3161 S C 1.253 175.896 174.600 0.071 0.000 1.033 3161 S CA 1.328 59.559 58.200 0.051 0.000 1.011 3161 S CB -0.557 62.578 63.200 -0.108 0.000 0.852 3161 S HN 0.564 nan 8.310 nan 0.000 0.457 3162 F N 1.702 121.715 119.950 0.105 0.000 2.075 3162 F HA -0.101 4.433 4.527 0.012 0.000 0.297 3162 F C 2.522 178.368 175.800 0.077 0.000 1.113 3162 F CA 1.332 59.377 58.000 0.075 0.000 1.218 3162 F CB -0.551 38.475 39.000 0.043 0.000 0.984 3162 F HN 0.205 nan 8.300 nan 0.000 0.472 3163 E N -0.430 119.939 120.200 0.282 0.000 2.118 3163 E HA -0.253 4.097 4.350 0.000 0.000 0.195 3163 E C 1.961 178.664 176.600 0.173 0.000 0.992 3163 E CA 1.477 57.985 56.400 0.180 0.000 0.804 3163 E CB -0.462 29.326 29.700 0.146 0.000 0.741 3163 E HN 0.382 nan 8.360 nan 0.000 0.458 3164 F N 1.661 121.631 119.950 0.033 0.000 2.075 3164 F HA -0.186 4.340 4.527 -0.002 0.000 0.297 3164 F C 2.255 178.052 175.800 -0.004 0.000 1.113 3164 F CA 1.573 59.574 58.000 0.002 0.000 1.218 3164 F CB -0.650 38.340 39.000 -0.017 0.000 0.984 3164 F HN -0.034 nan 8.300 nan 0.000 0.472 3165 A N 0.723 123.504 122.820 -0.066 0.000 1.902 3165 A HA -0.145 4.176 4.320 0.000 0.000 0.217 3165 A C 2.358 179.866 177.584 -0.125 0.000 1.181 3165 A CA 1.892 53.819 52.037 -0.184 0.000 0.623 3165 A CB -1.277 17.677 19.000 -0.076 0.000 0.818 3165 A HN 0.519 nan 8.150 nan 0.000 0.443 3166 L N -0.933 120.279 121.223 -0.018 0.000 2.141 3166 L HA -0.172 4.168 4.340 0.000 0.000 0.209 3166 L C 3.071 179.917 176.870 -0.041 0.000 1.094 3166 L CA 0.894 55.732 54.840 -0.003 0.000 0.763 3166 L CB -0.554 41.536 42.059 0.050 0.000 0.908 3166 L HN 0.455 nan 8.230 nan 0.000 0.437 3167 A N 0.456 123.241 122.820 -0.060 0.000 1.902 3167 A HA -0.174 4.146 4.320 0.000 0.000 0.217 3167 A C 2.209 179.723 177.584 -0.116 0.000 1.181 3167 A CA 1.414 53.411 52.037 -0.067 0.000 0.623 3167 A CB -0.568 18.403 19.000 -0.047 0.000 0.818 3167 A HN 0.332 nan 8.150 nan 0.000 0.443 3168 I N -0.513 119.929 120.570 -0.215 0.000 2.179 3168 I HA -0.225 3.945 4.170 0.000 0.000 0.242 3168 I C 2.372 178.416 176.117 -0.122 0.000 1.088 3168 I CA 1.237 62.407 61.300 -0.217 0.000 1.357 3168 I CB -0.422 37.373 38.000 -0.342 0.000 1.051 3168 I HN 0.152 nan 8.210 nan 0.000 0.409 3169 V N 0.887 120.741 119.914 -0.101 0.000 2.332 3169 V HA -0.335 3.785 4.120 0.000 0.000 0.248 3169 V C 2.509 178.579 176.094 -0.040 0.000 1.055 3169 V CA 2.342 64.608 62.300 -0.057 0.000 1.038 3169 V CB -0.691 31.109 31.823 -0.038 0.000 0.651 3169 V HN 0.519 nan 8.190 nan 0.000 0.450 3170 E N 0.279 120.456 120.200 -0.038 0.000 2.051 3170 E HA -0.229 4.121 4.350 0.000 0.000 0.192 3170 E C 2.226 178.811 176.600 -0.025 0.000 0.991 3170 E CA 1.437 57.822 56.400 -0.025 0.000 0.799 3170 E CB -0.311 29.378 29.700 -0.019 0.000 0.748 3170 E HN 0.547 nan 8.360 nan 0.000 0.449 3171 A N 0.356 123.156 122.820 -0.034 0.000 1.940 3171 A HA -0.165 4.155 4.320 0.000 0.000 0.219 3171 A C 2.036 179.607 177.584 -0.022 0.000 1.176 3171 A CA 1.293 53.313 52.037 -0.028 0.000 0.631 3171 A CB -0.412 18.566 19.000 -0.037 0.000 0.814 3171 A HN 0.299 nan 8.150 nan 0.000 0.446 3172 L N -0.687 120.520 121.223 -0.028 0.000 2.084 3172 L HA 0.068 4.408 4.340 0.000 0.000 0.202 3172 L C 1.322 178.184 176.870 -0.013 0.000 1.074 3172 L CA 1.470 56.299 54.840 -0.019 0.000 0.757 3172 L CB -0.429 41.618 42.059 -0.021 0.000 0.918 3172 L HN 0.291 nan 8.230 nan 0.000 0.444 3173 N N -0.586 118.106 118.700 -0.015 0.000 2.184 3173 N HA 0.336 5.076 4.740 0.000 0.000 0.206 3173 N C 0.432 175.938 175.510 -0.008 0.000 1.151 3173 N CA 0.791 53.835 53.050 -0.010 0.000 0.878 3173 N CB 0.965 39.447 38.487 -0.009 0.000 1.014 3173 N HN 0.272 nan 8.380 nan 0.000 0.512 3174 G N 0.973 109.768 108.800 -0.009 0.000 2.707 3174 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 3174 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 3174 G C 0.399 175.296 174.900 -0.005 0.000 1.315 3174 G CA -0.423 44.673 45.100 -0.006 0.000 0.832 3174 G HN 0.125 nan 8.290 nan 0.000 0.573 3175 K N 0.194 120.592 120.400 -0.003 0.000 2.097 3175 K HA -0.084 4.236 4.320 0.000 0.000 0.206 3175 K C 2.349 178.949 176.600 -0.001 0.000 1.049 3175 K CA 1.985 58.271 56.287 -0.001 0.000 0.933 3175 K CB -0.056 32.445 32.500 0.002 0.000 0.717 3175 K HN 0.678 nan 8.250 nan 0.000 0.442 3176 E N 0.497 120.698 120.200 0.001 0.000 2.031 3176 E HA -0.160 4.190 4.350 0.000 0.000 0.193 3176 E C 2.086 178.686 176.600 -0.000 0.000 0.994 3176 E CA 1.328 57.729 56.400 0.002 0.000 0.800 3176 E CB -0.135 29.568 29.700 0.005 0.000 0.752 3176 E HN 0.014 nan 8.360 nan 0.000 0.447 3177 V N 1.688 121.601 119.914 -0.001 0.000 2.392 3177 V HA -0.301 3.819 4.120 0.000 0.000 0.249 3177 V C 2.370 178.462 176.094 -0.002 0.000 1.059 3177 V CA 1.889 64.188 62.300 -0.001 0.000 1.051 3177 V CB -0.831 30.991 31.823 -0.003 0.000 0.658 3177 V HN 0.330 nan 8.190 nan 0.000 0.455 3178 A N 0.001 122.819 122.820 -0.004 0.000 1.902 3178 A HA -0.094 4.226 4.320 0.000 0.000 0.217 3178 A C 2.441 180.024 177.584 -0.002 0.000 1.181 3178 A CA 2.066 54.101 52.037 -0.002 0.000 0.623 3178 A CB -0.773 18.224 19.000 -0.005 0.000 0.818 3178 A HN 0.573 nan 8.150 nan 0.000 0.443 3179 A N -1.040 121.776 122.820 -0.007 0.000 1.902 3179 A HA -0.174 4.146 4.320 0.000 0.000 0.217 3179 A C 2.096 179.670 177.584 -0.017 0.000 1.181 3179 A CA 1.929 53.956 52.037 -0.016 0.000 0.623 3179 A CB -0.509 18.480 19.000 -0.018 0.000 0.818 3179 A HN 0.501 nan 8.150 nan 0.000 0.443 3180 Q N -0.529 119.265 119.800 -0.009 0.000 2.124 3180 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 3180 Q C 2.047 178.045 176.000 -0.002 0.000 0.977 3180 Q CA 1.615 57.413 55.803 -0.007 0.000 0.850 3180 Q CB -0.458 28.279 28.738 -0.001 0.000 0.901 3180 Q HN 0.450 nan 8.270 nan 0.000 0.429 3181 V N 0.447 120.363 119.914 0.004 0.000 2.453 3181 V HA -0.210 3.910 4.120 0.000 0.000 0.247 3181 V C 2.140 178.246 176.094 0.020 0.000 1.048 3181 V CA 1.670 63.979 62.300 0.014 0.000 1.049 3181 V CB -0.409 31.426 31.823 0.019 0.000 0.672 3181 V HN 0.329 nan 8.190 nan 0.000 0.457 3182 K N 0.501 120.908 120.400 0.012 0.000 2.057 3182 K HA -0.163 4.157 4.320 0.000 0.000 0.207 3182 K C 2.238 178.827 176.600 -0.018 0.000 1.049 3182 K CA 1.457 57.748 56.287 0.006 0.000 0.931 3182 K CB -0.348 32.149 32.500 -0.005 0.000 0.714 3182 K HN 0.398 nan 8.250 nan 0.000 0.440 3183 A N 1.729 124.532 122.820 -0.028 0.000 1.873 3183 A HA -0.135 4.185 4.320 0.000 0.000 0.218 3183 A C -0.430 177.136 177.584 -0.030 0.000 1.193 3183 A CA 1.618 53.631 52.037 -0.039 0.000 0.629 3183 A CB -1.680 17.294 19.000 -0.042 0.000 0.826 3183 A HN 0.384 nan 8.150 nan 0.000 0.447 3184 P HA -0.037 nan 4.420 nan 0.000 0.226 3184 P C 1.158 178.454 177.300 -0.008 0.000 1.153 3184 P CA 0.562 63.658 63.100 -0.007 0.000 0.777 3184 P CB -0.099 31.604 31.700 0.005 0.000 0.794 3185 L N -1.561 119.656 121.223 -0.011 0.000 2.201 3185 L HA -0.072 4.268 4.340 0.000 0.000 0.212 3185 L C 0.658 177.478 176.870 -0.084 0.000 1.105 3185 L CA 0.443 55.268 54.840 -0.025 0.000 0.775 3185 L CB -0.622 41.422 42.059 -0.026 0.000 0.913 3185 L HN -0.230 nan 8.230 nan 0.000 0.440 3186 V N -0.435 119.429 119.914 -0.083 0.000 6.003 3186 V HA -0.255 3.865 4.120 0.000 0.000 0.330 3186 V C 0.435 176.445 176.094 -0.140 0.000 0.425 3186 V CA 0.234 62.480 62.300 -0.090 0.000 0.692 3186 V CB -2.380 29.403 31.823 -0.067 0.000 0.366 3186 V HN 0.234 nan 8.190 nan 0.000 1.322 3187 L N -0.086 121.034 121.223 -0.171 0.000 2.479 3187 L HA 0.278 4.618 4.340 0.000 0.000 0.248 3187 L C 1.617 178.410 176.870 -0.127 0.000 1.205 3187 L CA 0.503 55.217 54.840 -0.211 0.000 0.817 3187 L CB 0.258 42.181 42.059 -0.226 0.000 1.162 3187 L HN 0.255 nan 8.230 nan 0.000 0.486 3188 K N -0.154 120.181 120.400 -0.109 0.000 2.228 3188 K HA -0.034 4.286 4.320 0.000 0.000 0.202 3188 K C -0.214 176.353 176.600 -0.055 0.000 1.051 3188 K CA 0.189 56.434 56.287 -0.070 0.000 0.960 3188 K CB 0.147 32.613 32.500 -0.057 0.000 0.743 3188 K HN 0.573 nan 8.250 nan 0.000 0.458 3189 D N 1.331 121.697 120.400 -0.057 0.000 2.525 3189 D HA -0.029 4.611 4.640 0.000 0.000 0.235 3189 D C -0.238 176.033 176.300 -0.047 0.000 1.137 3189 D CA 0.559 54.533 54.000 -0.043 0.000 0.868 3189 D CB 0.510 41.286 40.800 -0.040 0.000 1.180 3189 D HN 0.080 nan 8.370 nan 0.000 0.465 3190 L N 1.391 122.591 121.223 -0.037 0.000 2.379 3190 L HA 0.339 4.680 4.340 0.000 0.000 0.269 3190 L C 0.749 177.580 176.870 -0.065 0.000 1.084 3190 L CA -0.613 54.202 54.840 -0.041 0.000 0.802 3190 L CB 0.830 42.879 42.059 -0.016 0.000 1.175 3190 L HN 0.399 nan 8.230 nan 0.000 0.448 3191 E N 2.064 122.192 120.200 -0.120 0.000 2.191 3191 E HA 0.379 4.730 4.350 0.000 0.000 0.278 3191 E C -1.164 175.276 176.600 -0.268 0.000 0.972 3191 E CA -0.376 55.876 56.400 -0.247 0.000 0.804 3191 E CB 0.593 30.059 29.700 -0.389 0.000 1.110 3191 E HN 0.568 nan 8.360 nan 0.000 0.394 3192 H N 0.000 119.068 119.070 -0.003 0.000 2.539 3192 H HA 0.000 4.550 4.556 -0.009 0.000 0.296 3192 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 3192 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 3192 H HN 0.000 nan 8.280 nan 0.000 0.496