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 1sq5_1_C DATA FIRST_RESID 3009 DATA SEQUENCE MTPYLQFDRN QWAALRXXXX MTLSEDEIAR LKGINEDLSL EEVAEIYLPL DATA SEQUENCE SRLLNFYISS NLRRQAVLEQ FLGTNXXRXP YIISIAGSVA VGKSTTARVL DATA SEQUENCE QALLSRWPEX RXVELITTDG FLHPNQVLKE RGLMKKKGFP ESYDMHRLVK DATA SEQUENCE FVSDLKSGVP NVTAPVYSHL IYDVIPDGDK TVVXPDILIL EGLNVLQSGM DATA SEQUENCE DYPHDPHHVF VSDFVDFSIY VDAPEDLLQT WYINRFLKFR EGAFTDPDSY DATA SEQUENCE FHNYAKLTKE EAIKTAMTLW KEINWLNLKQ NILPTRERAS LILTKSANHA DATA SEQUENCE VEEVRLRK 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 3009 M HA 0.000 nan 4.480 nan 0.000 0.227 3009 M C 0.000 176.310 176.300 0.017 0.000 1.140 3009 M CA 0.000 55.304 55.300 0.008 0.000 0.988 3009 M CB 0.000 32.602 32.600 0.004 0.000 1.302 3010 T N 0.680 115.251 114.554 0.029 0.000 2.885 3010 T HA 0.504 4.835 4.350 -0.033 0.000 0.285 3010 T C -2.399 172.323 174.700 0.038 0.000 1.019 3010 T CA -1.128 61.010 62.100 0.062 0.000 1.010 3010 T CB 1.742 70.674 68.868 0.106 0.000 1.022 3010 T HN 0.313 nan 8.240 nan 0.000 0.466 3011 P HA 0.200 nan 4.420 nan 0.000 0.253 3011 P C -0.913 176.211 177.300 -0.293 0.000 1.260 3011 P CA 0.304 63.299 63.100 -0.176 0.000 0.800 3011 P CB -0.078 31.446 31.700 -0.294 0.000 1.162 3012 Y N -0.859 119.445 120.300 0.007 0.000 2.446 3012 Y HA 0.371 4.900 4.550 -0.035 0.000 0.345 3012 Y C 0.563 176.471 175.900 0.015 0.000 0.984 3012 Y CA -1.227 56.888 58.100 0.024 0.000 1.058 3012 Y CB 1.382 39.851 38.460 0.016 0.000 1.220 3012 Y HN -0.314 nan 8.280 nan 0.000 0.455 3013 L N 3.028 124.384 121.223 0.222 0.000 2.371 3013 L HA 0.369 4.689 4.340 -0.033 0.000 0.272 3013 L C -0.184 176.687 176.870 0.002 0.000 1.124 3013 L CA -0.270 54.611 54.840 0.069 0.000 0.816 3013 L CB 1.149 43.319 42.059 0.184 0.000 1.129 3013 L HN 0.592 nan 8.230 nan 0.000 0.448 3014 Q N 2.304 121.927 119.800 -0.294 0.000 2.365 3014 Q HA 0.570 4.890 4.340 -0.033 0.000 0.269 3014 Q C -1.887 173.812 176.000 -0.502 0.000 1.061 3014 Q CA -0.615 55.055 55.803 -0.220 0.000 0.816 3014 Q CB 1.938 30.617 28.738 -0.098 0.000 1.325 3014 Q HN 0.419 nan 8.270 nan 0.000 0.446 3015 F N 2.087 122.104 119.950 0.110 0.000 2.557 3015 F HA 0.251 4.797 4.527 0.032 0.000 0.316 3015 F C -0.255 175.606 175.800 0.102 0.000 1.141 3015 F CA -1.060 57.039 58.000 0.165 0.000 0.922 3015 F CB 1.410 40.630 39.000 0.367 0.000 1.194 3015 F HN 0.562 nan 8.300 nan 0.000 0.443 3016 D N 0.969 121.519 120.400 0.250 0.000 2.411 3016 D HA 0.239 4.859 4.640 -0.033 0.000 0.251 3016 D C 1.355 177.780 176.300 0.209 0.000 1.201 3016 D CA -0.674 53.423 54.000 0.162 0.000 0.996 3016 D CB 0.754 41.619 40.800 0.108 0.000 1.101 3016 D HN 0.509 nan 8.370 nan 0.000 0.504 3017 R N -0.210 120.376 120.500 0.144 0.000 2.113 3017 R HA -0.217 4.103 4.340 -0.033 0.000 0.244 3017 R C 1.422 177.836 176.300 0.191 0.000 1.142 3017 R CA 1.668 57.862 56.100 0.157 0.000 0.953 3017 R CB -0.323 30.037 30.300 0.100 0.000 0.860 3017 R HN 0.487 nan 8.270 nan 0.000 0.438 3018 N N 0.658 119.448 118.700 0.149 0.000 2.120 3018 N HA -0.182 4.538 4.740 -0.033 0.000 0.188 3018 N C 1.840 177.444 175.510 0.158 0.000 1.024 3018 N CA 1.446 54.573 53.050 0.129 0.000 0.852 3018 N CB -0.325 38.219 38.487 0.095 0.000 1.003 3018 N HN 0.433 nan 8.380 nan 0.000 0.424 3019 Q N -0.399 119.530 119.800 0.215 0.000 2.084 3019 Q HA -0.132 4.188 4.340 -0.033 0.000 0.202 3019 Q C 1.969 178.149 176.000 0.299 0.000 0.978 3019 Q CA 0.947 56.915 55.803 0.275 0.000 0.844 3019 Q CB -0.141 28.819 28.738 0.370 0.000 0.898 3019 Q HN 0.532 nan 8.270 nan 0.000 0.426 3020 W N 0.717 122.090 121.300 0.122 0.000 2.378 3020 W HA -0.147 4.487 4.660 -0.044 0.000 0.313 3020 W C 2.048 178.544 176.519 -0.037 0.000 1.197 3020 W CA 1.546 58.871 57.345 -0.032 0.000 1.304 3020 W CB -0.132 29.306 29.460 -0.036 0.000 1.148 3020 W HN 0.163 nan 8.180 nan 0.000 0.494 3021 A N 0.658 123.542 122.820 0.106 0.000 2.070 3021 A HA -0.015 4.286 4.320 -0.033 0.000 0.220 3021 A C 1.909 179.458 177.584 -0.058 0.000 1.159 3021 A CA 1.783 53.819 52.037 -0.002 0.000 0.656 3021 A CB -1.106 17.937 19.000 0.072 0.000 0.800 3021 A HN 0.277 nan 8.150 nan 0.000 0.453 3022 A N -0.678 122.128 122.820 -0.023 0.000 2.255 3022 A HA 0.320 4.620 4.320 -0.033 0.000 0.206 3022 A C 1.611 179.149 177.584 -0.077 0.000 1.193 3022 A CA 0.484 52.508 52.037 -0.021 0.000 0.794 3022 A CB -0.515 18.503 19.000 0.031 0.000 0.794 3022 A HN 0.485 nan 8.150 nan 0.000 0.481 3023 L N -1.180 119.930 121.223 -0.188 0.000 2.529 3023 L HA 0.112 4.433 4.340 -0.033 0.000 0.223 3023 L C 1.366 178.131 176.870 -0.174 0.000 1.113 3023 L CA -0.127 54.570 54.840 -0.239 0.000 0.861 3023 L CB -0.220 41.539 42.059 -0.501 0.000 1.012 3023 L HN 0.312 nan 8.230 nan 0.000 0.461 3030 T N -0.416 114.105 114.554 -0.055 0.000 2.916 3030 T HA 0.782 5.112 4.350 -0.033 0.000 0.305 3030 T C -0.979 173.691 174.700 -0.050 0.000 1.119 3030 T CA -0.950 61.126 62.100 -0.041 0.000 1.008 3030 T CB 1.398 70.245 68.868 -0.035 0.000 1.129 3030 T HN 0.571 nan 8.240 nan 0.000 0.480 3031 L N 2.857 124.059 121.223 -0.036 0.000 2.350 3031 L HA 0.539 4.859 4.340 -0.033 0.000 0.275 3031 L C 1.291 178.139 176.870 -0.037 0.000 1.099 3031 L CA -0.851 53.966 54.840 -0.038 0.000 0.808 3031 L CB 1.386 43.431 42.059 -0.023 0.000 1.149 3031 L HN 1.018 nan 8.230 nan 0.000 0.442 3032 S N 0.996 116.671 115.700 -0.041 0.000 2.634 3032 S HA 0.234 4.684 4.470 -0.033 0.000 0.261 3032 S C 1.125 175.708 174.600 -0.029 0.000 1.271 3032 S CA 0.105 58.283 58.200 -0.036 0.000 0.985 3032 S CB 1.321 64.496 63.200 -0.040 0.000 0.968 3032 S HN 0.704 nan 8.310 nan 0.000 0.568 3033 E N 0.529 120.714 120.200 -0.025 0.000 2.110 3033 E HA -0.150 4.180 4.350 -0.033 0.000 0.193 3033 E C 1.521 178.108 176.600 -0.021 0.000 0.988 3033 E CA 1.764 58.151 56.400 -0.021 0.000 0.804 3033 E CB -1.260 28.428 29.700 -0.019 0.000 0.745 3033 E HN 0.812 nan 8.360 nan 0.000 0.458 3034 D N 0.185 120.572 120.400 -0.022 0.000 2.117 3034 D HA -0.126 4.494 4.640 -0.033 0.000 0.198 3034 D C 1.944 178.231 176.300 -0.021 0.000 0.982 3034 D CA 1.351 55.339 54.000 -0.020 0.000 0.828 3034 D CB -0.186 40.602 40.800 -0.020 0.000 0.967 3034 D HN 0.638 nan 8.370 nan 0.000 0.464 3035 E N 0.560 120.746 120.200 -0.025 0.000 2.077 3035 E HA -0.120 4.210 4.350 -0.033 0.000 0.193 3035 E C 2.402 178.988 176.600 -0.023 0.000 0.989 3035 E CA 0.458 56.844 56.400 -0.024 0.000 0.800 3035 E CB -0.002 29.680 29.700 -0.030 0.000 0.746 3035 E HN 0.302 nan 8.360 nan 0.000 0.452 3036 I N 1.134 121.691 120.570 -0.023 0.000 2.179 3036 I HA -0.274 3.876 4.170 -0.033 0.000 0.242 3036 I C 2.582 178.683 176.117 -0.025 0.000 1.088 3036 I CA 0.966 62.253 61.300 -0.022 0.000 1.357 3036 I CB -0.316 37.672 38.000 -0.020 0.000 1.051 3036 I HN 0.085 nan 8.210 nan 0.000 0.409 3037 A N 0.630 123.436 122.820 -0.024 0.000 1.902 3037 A HA -0.259 4.041 4.320 -0.033 0.000 0.217 3037 A C 2.438 180.006 177.584 -0.026 0.000 1.181 3037 A CA 1.786 53.809 52.037 -0.024 0.000 0.623 3037 A CB -0.674 18.314 19.000 -0.021 0.000 0.818 3037 A HN 0.352 nan 8.150 nan 0.000 0.443 3038 R N -0.428 120.057 120.500 -0.024 0.000 2.096 3038 R HA -0.060 4.260 4.340 -0.033 0.000 0.235 3038 R C 1.920 178.200 176.300 -0.033 0.000 1.127 3038 R CA 1.474 57.559 56.100 -0.024 0.000 0.968 3038 R CB -0.361 29.928 30.300 -0.018 0.000 0.861 3038 R HN 0.541 nan 8.270 nan 0.000 0.440 3039 L N 0.647 121.847 121.223 -0.037 0.000 2.093 3039 L HA -0.127 4.193 4.340 -0.033 0.000 0.208 3039 L C 3.047 179.880 176.870 -0.062 0.000 1.085 3039 L CA 1.779 56.587 54.840 -0.053 0.000 0.755 3039 L CB -0.574 41.456 42.059 -0.049 0.000 0.904 3039 L HN 0.273 nan 8.230 nan 0.000 0.435 3040 K N 0.508 120.878 120.400 -0.051 0.000 2.097 3040 K HA -0.039 4.262 4.320 -0.033 0.000 0.205 3040 K C 2.089 178.655 176.600 -0.057 0.000 1.050 3040 K CA 1.316 57.570 56.287 -0.054 0.000 0.938 3040 K CB -1.695 30.780 32.500 -0.043 0.000 0.718 3040 K HN 0.477 nan 8.250 nan 0.000 0.442 3041 G N 0.621 109.392 108.800 -0.047 0.000 2.443 3041 G HA2 -0.090 3.850 3.960 -0.033 0.000 0.219 3041 G HA3 -0.090 3.850 3.960 -0.033 0.000 0.219 3041 G C 1.743 176.612 174.900 -0.051 0.000 1.131 3041 G CA 0.914 45.989 45.100 -0.043 0.000 0.775 3041 G HN 0.505 nan 8.290 nan 0.000 0.547 3042 I N -0.297 120.237 120.570 -0.060 0.000 2.202 3042 I HA -0.023 4.128 4.170 -0.033 0.000 0.242 3042 I C 0.580 176.639 176.117 -0.095 0.000 1.091 3042 I CA 0.734 61.992 61.300 -0.071 0.000 1.368 3042 I CB 0.136 38.087 38.000 -0.081 0.000 1.058 3042 I HN 0.086 nan 8.210 nan 0.000 0.410 3043 N N 0.238 118.871 118.700 -0.112 0.000 2.655 3043 N HA 0.016 4.736 4.740 -0.033 0.000 0.277 3043 N C 0.388 175.822 175.510 -0.126 0.000 1.177 3043 N CA -0.151 52.816 53.050 -0.139 0.000 0.882 3043 N CB 1.176 39.552 38.487 -0.185 0.000 1.481 3043 N HN 0.266 nan 8.380 nan 0.000 0.547 3044 E N 0.971 121.103 120.200 -0.114 0.000 2.273 3044 E HA -0.177 4.153 4.350 -0.033 0.000 0.198 3044 E C -0.323 176.218 176.600 -0.098 0.000 1.002 3044 E CA 1.266 57.608 56.400 -0.096 0.000 0.828 3044 E CB 0.142 29.788 29.700 -0.090 0.000 0.747 3044 E HN 0.373 nan 8.360 nan 0.000 0.491 3045 D N 0.538 120.862 120.400 -0.127 0.000 2.349 3045 D HA 0.070 4.690 4.640 -0.033 0.000 0.214 3045 D C 0.159 176.381 176.300 -0.131 0.000 1.063 3045 D CA -0.176 53.750 54.000 -0.123 0.000 0.847 3045 D CB 0.208 40.921 40.800 -0.145 0.000 0.933 3045 D HN 0.156 nan 8.370 nan 0.000 0.513 3046 L N 1.587 122.725 121.223 -0.142 0.000 2.410 3046 L HA 0.078 4.398 4.340 -0.033 0.000 0.273 3046 L C 0.318 177.144 176.870 -0.073 0.000 1.144 3046 L CA -0.089 54.669 54.840 -0.136 0.000 0.863 3046 L CB 1.017 42.980 42.059 -0.160 0.000 1.140 3046 L HN -0.255 nan 8.230 nan 0.000 0.463 3047 S N 4.887 120.565 115.700 -0.037 0.000 2.510 3047 S HA 0.191 4.641 4.470 -0.033 0.000 0.279 3047 S C 1.310 175.921 174.600 0.019 0.000 1.284 3047 S CA -0.482 57.718 58.200 -0.000 0.000 1.059 3047 S CB 0.229 63.445 63.200 0.025 0.000 0.901 3047 S HN 0.746 nan 8.310 nan 0.000 0.491 3048 L N 3.940 125.170 121.223 0.011 0.000 2.201 3048 L HA 0.009 4.329 4.340 -0.033 0.000 0.212 3048 L C 3.084 179.979 176.870 0.042 0.000 1.105 3048 L CA 1.630 56.482 54.840 0.020 0.000 0.775 3048 L CB -1.056 41.007 42.059 0.005 0.000 0.913 3048 L HN 0.869 nan 8.230 nan 0.000 0.440 3049 E N 0.614 120.839 120.200 0.042 0.000 2.106 3049 E HA -0.269 4.061 4.350 -0.033 0.000 0.192 3049 E C 1.954 178.600 176.600 0.077 0.000 0.984 3049 E CA 1.318 57.748 56.400 0.049 0.000 0.806 3049 E CB -0.479 29.245 29.700 0.040 0.000 0.750 3049 E HN 0.534 nan 8.360 nan 0.000 0.458 3050 E N 0.109 120.367 120.200 0.097 0.000 2.077 3050 E HA -0.116 4.214 4.350 -0.033 0.000 0.193 3050 E C 2.057 178.797 176.600 0.233 0.000 0.989 3050 E CA 1.407 57.897 56.400 0.150 0.000 0.800 3050 E CB -0.329 29.478 29.700 0.178 0.000 0.746 3050 E HN 0.327 nan 8.360 nan 0.000 0.452 3051 V N 0.758 120.814 119.914 0.236 0.000 2.295 3051 V HA -0.280 3.820 4.120 -0.033 0.000 0.246 3051 V C 2.371 178.581 176.094 0.194 0.000 1.049 3051 V CA 1.951 64.422 62.300 0.285 0.000 1.024 3051 V CB -0.966 30.937 31.823 0.133 0.000 0.648 3051 V HN 0.480 nan 8.190 nan 0.000 0.447 3052 A N -0.476 122.412 122.820 0.113 0.000 1.933 3052 A HA -0.211 4.089 4.320 -0.033 0.000 0.218 3052 A C 2.129 179.752 177.584 0.065 0.000 1.175 3052 A CA 1.846 53.926 52.037 0.072 0.000 0.628 3052 A CB -0.344 18.681 19.000 0.042 0.000 0.814 3052 A HN 0.675 nan 8.150 nan 0.000 0.444 3053 E N -1.152 119.094 120.200 0.077 0.000 2.340 3053 E HA 0.051 4.381 4.350 -0.033 0.000 0.194 3053 E C 1.238 177.903 176.600 0.108 0.000 0.996 3053 E CA 0.350 56.792 56.400 0.069 0.000 0.869 3053 E CB 0.132 29.875 29.700 0.071 0.000 0.835 3053 E HN 0.536 nan 8.360 nan 0.000 0.493 3054 I N -0.663 119.960 120.570 0.088 0.000 3.345 3054 I HA -0.038 4.112 4.170 -0.033 0.000 0.258 3054 I C 1.826 177.930 176.117 -0.023 0.000 1.134 3054 I CA 0.732 62.052 61.300 0.034 0.000 1.457 3054 I CB -1.142 36.671 38.000 -0.313 0.000 1.425 3054 I HN 0.037 nan 8.210 nan 0.000 0.461 3055 Y N 1.267 121.675 120.300 0.180 0.000 2.314 3055 Y HA -0.024 4.511 4.550 -0.025 0.000 0.293 3055 Y C 2.613 178.602 175.900 0.149 0.000 1.129 3055 Y CA 0.898 59.090 58.100 0.154 0.000 1.201 3055 Y CB -0.386 38.127 38.460 0.089 0.000 0.999 3055 Y HN 0.022 nan 8.280 nan 0.000 0.541 3056 L N -0.154 121.202 121.223 0.221 0.000 2.027 3056 L HA -0.138 4.182 4.340 -0.033 0.000 0.206 3056 L C -0.505 176.444 176.870 0.132 0.000 1.074 3056 L CA 1.282 56.215 54.840 0.154 0.000 0.745 3056 L CB -1.394 40.714 42.059 0.081 0.000 0.898 3056 L HN 0.156 nan 8.230 nan 0.000 0.433 3057 P HA -0.192 nan 4.420 nan 0.000 0.217 3057 P C 1.641 178.997 177.300 0.094 0.000 1.150 3057 P CA 1.058 64.123 63.100 -0.058 0.000 0.832 3057 P CB 0.077 31.566 31.700 -0.351 0.000 0.787 3058 L N 0.060 121.479 121.223 0.326 0.000 2.093 3058 L HA -0.133 4.187 4.340 -0.033 0.000 0.208 3058 L C 2.219 179.204 176.870 0.192 0.000 1.085 3058 L CA 2.284 57.359 54.840 0.392 0.000 0.755 3058 L CB -1.463 40.780 42.059 0.307 0.000 0.904 3058 L HN -0.008 nan 8.230 nan 0.000 0.435 3059 S N -1.075 114.735 115.700 0.183 0.000 2.402 3059 S HA -0.157 4.293 4.470 -0.033 0.000 0.229 3059 S C 2.125 176.732 174.600 0.011 0.000 1.021 3059 S CA 0.689 58.965 58.200 0.126 0.000 0.974 3059 S CB -0.539 62.821 63.200 0.267 0.000 0.800 3059 S HN 0.511 nan 8.310 nan 0.000 0.484 3060 R N 0.374 120.939 120.500 0.109 0.000 2.066 3060 R HA 0.078 4.398 4.340 -0.033 0.000 0.232 3060 R C 2.436 178.629 176.300 -0.178 0.000 1.131 3060 R CA 1.365 57.449 56.100 -0.027 0.000 0.955 3060 R CB -0.756 29.566 30.300 0.037 0.000 0.851 3060 R HN 0.426 nan 8.270 nan 0.000 0.432 3061 L N 1.343 122.601 121.223 0.059 0.000 2.012 3061 L HA -0.189 4.131 4.340 -0.033 0.000 0.210 3061 L C 2.064 178.996 176.870 0.105 0.000 1.073 3061 L CA 1.678 56.658 54.840 0.234 0.000 0.748 3061 L CB -0.362 41.871 42.059 0.290 0.000 0.891 3061 L HN 0.143 nan 8.230 nan 0.000 0.431 3062 L N -0.219 120.917 121.223 -0.146 0.000 2.042 3062 L HA -0.263 4.057 4.340 -0.033 0.000 0.210 3062 L C 2.520 179.175 176.870 -0.358 0.000 1.076 3062 L CA 1.752 56.386 54.840 -0.344 0.000 0.749 3062 L CB -0.937 40.917 42.059 -0.340 0.000 0.893 3062 L HN 0.543 nan 8.230 nan 0.000 0.432 3063 N N 0.439 118.812 118.700 -0.546 0.000 2.166 3063 N HA -0.205 4.515 4.740 -0.033 0.000 0.186 3063 N C 2.026 177.228 175.510 -0.513 0.000 1.019 3063 N CA 1.367 53.927 53.050 -0.816 0.000 0.856 3063 N CB -0.042 37.513 38.487 -1.553 0.000 0.993 3063 N HN 0.269 nan 8.380 nan 0.000 0.426 3064 F N -0.072 119.734 119.950 -0.240 0.000 2.134 3064 F HA -0.157 4.349 4.527 -0.035 0.000 0.299 3064 F C 1.951 177.640 175.800 -0.186 0.000 1.097 3064 F CA 0.802 58.699 58.000 -0.171 0.000 1.264 3064 F CB -0.301 38.633 39.000 -0.110 0.000 1.001 3064 F HN 0.044 nan 8.300 nan 0.000 0.479 3065 Y N 0.085 120.362 120.300 -0.038 0.000 2.200 3065 Y HA -0.182 4.346 4.550 -0.036 0.000 0.290 3065 Y C 2.262 178.022 175.900 -0.234 0.000 1.137 3065 Y CA 1.261 59.331 58.100 -0.049 0.000 1.163 3065 Y CB -0.598 37.860 38.460 -0.003 0.000 0.988 3065 Y HN -0.004 nan 8.280 nan 0.000 0.518 3066 I N -1.326 119.012 120.570 -0.385 0.000 2.202 3066 I HA -0.305 3.845 4.170 -0.033 0.000 0.242 3066 I C 2.343 178.268 176.117 -0.320 0.000 1.091 3066 I CA 1.342 62.226 61.300 -0.693 0.000 1.368 3066 I CB -0.520 37.014 38.000 -0.777 0.000 1.058 3066 I HN 0.044 nan 8.210 nan 0.000 0.410 3067 S N 0.130 115.685 115.700 -0.241 0.000 2.359 3067 S HA -0.230 4.220 4.470 -0.033 0.000 0.224 3067 S C 2.199 176.762 174.600 -0.061 0.000 1.035 3067 S CA 1.864 59.984 58.200 -0.133 0.000 1.018 3067 S CB -0.389 62.755 63.200 -0.093 0.000 0.876 3067 S HN 0.456 nan 8.310 nan 0.000 0.448 3068 S N 1.957 117.629 115.700 -0.046 0.000 2.370 3068 S HA -0.183 4.268 4.470 -0.033 0.000 0.226 3068 S C 1.920 176.524 174.600 0.006 0.000 1.033 3068 S CA 1.422 59.608 58.200 -0.025 0.000 1.011 3068 S CB -0.627 62.539 63.200 -0.058 0.000 0.852 3068 S HN 0.583 nan 8.310 nan 0.000 0.457 3069 N N 0.656 119.371 118.700 0.025 0.000 2.188 3069 N HA -0.035 4.685 4.740 -0.033 0.000 0.184 3069 N C 1.837 177.384 175.510 0.061 0.000 1.018 3069 N CA 1.196 54.302 53.050 0.092 0.000 0.858 3069 N CB -0.250 38.366 38.487 0.216 0.000 0.989 3069 N HN 0.458 nan 8.380 nan 0.000 0.426 3070 L N 0.547 121.779 121.223 0.014 0.000 2.109 3070 L HA -0.032 4.288 4.340 -0.033 0.000 0.207 3070 L C 2.826 179.708 176.870 0.019 0.000 1.086 3070 L CA 0.617 55.467 54.840 0.016 0.000 0.760 3070 L CB -0.347 41.704 42.059 -0.014 0.000 0.910 3070 L HN 0.147 nan 8.230 nan 0.000 0.437 3071 R N 0.387 120.893 120.500 0.011 0.000 2.066 3071 R HA -0.176 4.144 4.340 -0.033 0.000 0.232 3071 R C 2.511 178.823 176.300 0.021 0.000 1.131 3071 R CA 1.385 57.493 56.100 0.014 0.000 0.955 3071 R CB -0.132 30.172 30.300 0.007 0.000 0.851 3071 R HN 0.183 nan 8.270 nan 0.000 0.432 3072 R N 0.267 120.782 120.500 0.025 0.000 2.091 3072 R HA -0.181 4.139 4.340 -0.033 0.000 0.238 3072 R C 2.362 178.687 176.300 0.042 0.000 1.136 3072 R CA 1.735 57.852 56.100 0.029 0.000 0.959 3072 R CB -0.214 30.107 30.300 0.035 0.000 0.856 3072 R HN 0.277 nan 8.270 nan 0.000 0.437 3073 Q N 0.321 120.150 119.800 0.049 0.000 2.096 3073 Q HA -0.165 4.156 4.340 -0.033 0.000 0.204 3073 Q C 1.784 177.815 176.000 0.052 0.000 0.982 3073 Q CA 2.022 57.858 55.803 0.056 0.000 0.850 3073 Q CB -0.139 28.633 28.738 0.058 0.000 0.901 3073 Q HN 0.471 nan 8.270 nan 0.000 0.422 3074 A N -0.221 122.624 122.820 0.043 0.000 1.898 3074 A HA -0.095 4.205 4.320 -0.033 0.000 0.216 3074 A C 2.335 179.949 177.584 0.049 0.000 1.181 3074 A CA 1.449 53.511 52.037 0.041 0.000 0.620 3074 A CB -0.599 18.420 19.000 0.031 0.000 0.819 3074 A HN 0.254 nan 8.150 nan 0.000 0.442 3075 V N 0.065 120.007 119.914 0.045 0.000 2.358 3075 V HA -0.218 3.882 4.120 -0.033 0.000 0.246 3075 V C 2.508 178.655 176.094 0.088 0.000 1.047 3075 V CA 1.831 64.161 62.300 0.050 0.000 1.035 3075 V CB -0.648 31.188 31.823 0.021 0.000 0.658 3075 V HN 0.558 nan 8.190 nan 0.000 0.452 3076 L N -0.233 121.045 121.223 0.091 0.000 2.156 3076 L HA -0.139 4.181 4.340 -0.033 0.000 0.208 3076 L C 2.543 179.503 176.870 0.150 0.000 1.095 3076 L CA 1.600 56.528 54.840 0.146 0.000 0.770 3076 L CB -0.469 41.658 42.059 0.113 0.000 0.914 3076 L HN 0.430 nan 8.230 nan 0.000 0.439 3077 E N 0.271 120.528 120.200 0.095 0.000 2.077 3077 E HA -0.303 4.027 4.350 -0.033 0.000 0.193 3077 E C 2.181 178.821 176.600 0.068 0.000 0.989 3077 E CA 1.298 57.738 56.400 0.068 0.000 0.800 3077 E CB 0.037 29.766 29.700 0.049 0.000 0.746 3077 E HN 0.452 nan 8.360 nan 0.000 0.452 3078 Q N -0.472 119.380 119.800 0.087 0.000 2.050 3078 Q HA -0.202 4.118 4.340 -0.033 0.000 0.202 3078 Q C 2.024 178.095 176.000 0.118 0.000 0.980 3078 Q CA 1.665 57.519 55.803 0.085 0.000 0.840 3078 Q CB -0.258 28.532 28.738 0.086 0.000 0.898 3078 Q HN 0.377 nan 8.270 nan 0.000 0.424 3079 F N 0.878 120.832 119.950 0.007 0.000 2.084 3079 F HA -0.108 4.399 4.527 -0.033 0.000 0.296 3079 F C 1.666 177.470 175.800 0.006 0.000 1.111 3079 F CA 1.362 59.366 58.000 0.006 0.000 1.224 3079 F CB -0.252 38.752 39.000 0.006 0.000 0.991 3079 F HN 0.058 nan 8.300 nan 0.000 0.471 3080 L N 0.243 121.408 121.223 -0.097 0.000 2.465 3080 L HA 0.096 4.417 4.340 -0.033 0.000 0.224 3080 L C 1.689 178.470 176.870 -0.148 0.000 1.145 3080 L CA 0.692 55.407 54.840 -0.208 0.000 0.834 3080 L CB -1.379 40.669 42.059 -0.018 0.000 0.944 3080 L HN 0.463 nan 8.230 nan 0.000 0.451 3081 G N 0.951 109.702 108.800 -0.082 0.000 2.305 3081 G HA2 -0.272 3.668 3.960 -0.033 0.000 0.287 3081 G HA3 -0.272 3.668 3.960 -0.033 0.000 0.287 3081 G C 0.262 175.140 174.900 -0.036 0.000 1.036 3081 G CA 0.572 45.639 45.100 -0.054 0.000 0.887 3081 G HN 0.326 nan 8.290 nan 0.000 0.505 3082 T N -0.541 114.002 114.554 -0.018 0.000 2.847 3082 T HA 0.650 4.981 4.350 -0.033 0.000 0.279 3082 T C 0.872 175.573 174.700 0.001 0.000 0.984 3082 T CA 0.399 62.494 62.100 -0.009 0.000 0.988 3082 T CB 1.337 70.205 68.868 0.000 0.000 1.040 3082 T HN 1.081 nan 8.240 nan 0.000 0.528 3089 Y N 2.486 122.807 120.300 0.034 0.000 2.335 3089 Y HA 0.543 5.072 4.550 -0.035 0.000 0.331 3089 Y C -0.198 175.738 175.900 0.060 0.000 1.094 3089 Y CA 0.054 58.183 58.100 0.049 0.000 1.253 3089 Y CB 0.547 39.029 38.460 0.036 0.000 1.203 3089 Y HN 0.225 nan 8.280 nan 0.000 0.508 3090 I N 8.074 128.475 120.570 -0.282 0.000 2.406 3090 I HA 0.338 4.488 4.170 -0.033 0.000 0.290 3090 I C -0.850 175.207 176.117 -0.099 0.000 0.999 3090 I CA -0.639 60.601 61.300 -0.100 0.000 1.124 3090 I CB 1.481 39.452 38.000 -0.049 0.000 1.289 3090 I HN 0.480 nan 8.210 nan 0.000 0.441 3091 I N 5.554 126.169 120.570 0.075 0.000 2.389 3091 I HA 0.276 4.426 4.170 -0.033 0.000 0.288 3091 I C 0.167 176.362 176.117 0.130 0.000 0.999 3091 I CA -0.226 61.166 61.300 0.153 0.000 1.129 3091 I CB 1.923 40.054 38.000 0.217 0.000 1.288 3091 I HN 0.589 nan 8.210 nan 0.000 0.444 3092 S N 6.924 122.696 115.700 0.121 0.000 2.593 3092 S HA 0.799 5.250 4.470 -0.033 0.000 0.297 3092 S C -0.661 174.002 174.600 0.106 0.000 1.112 3092 S CA -0.709 57.547 58.200 0.094 0.000 1.043 3092 S CB 1.919 65.156 63.200 0.061 0.000 1.054 3092 S HN 0.474 nan 8.310 nan 0.000 0.516 3093 I N 1.636 122.255 120.570 0.081 0.000 2.468 3093 I HA 0.598 4.749 4.170 -0.033 0.000 0.285 3093 I C 0.075 176.208 176.117 0.027 0.000 1.039 3093 I CA -0.670 60.672 61.300 0.070 0.000 1.074 3093 I CB 1.564 39.610 38.000 0.076 0.000 1.228 3093 I HN 0.926 nan 8.210 nan 0.000 0.436 3094 A N 4.450 127.268 122.820 -0.003 0.000 2.312 3094 A HA 1.054 5.354 4.320 -0.033 0.000 0.310 3094 A C 0.043 177.409 177.584 -0.365 0.000 1.139 3094 A CA -0.280 51.713 52.037 -0.073 0.000 0.886 3094 A CB 1.595 20.636 19.000 0.069 0.000 1.350 3094 A HN 0.994 nan 8.150 nan 0.000 0.479 3095 G N -1.335 107.195 108.800 -0.451 0.000 2.339 3095 G HA2 0.483 4.423 3.960 -0.033 0.000 0.381 3095 G HA3 0.483 4.423 3.960 -0.033 0.000 0.381 3095 G C -0.149 174.655 174.900 -0.160 0.000 1.400 3095 G CA 0.064 44.763 45.100 -0.670 0.000 1.002 3095 G HN 1.753 nan 8.290 nan 0.000 0.633 3096 S N -1.431 114.251 115.700 -0.029 0.000 2.566 3096 S HA 0.357 4.808 4.470 -0.033 0.000 0.280 3096 S C 1.070 175.803 174.600 0.221 0.000 1.343 3096 S CA 0.098 58.393 58.200 0.158 0.000 1.036 3096 S CB 0.622 63.999 63.200 0.295 0.000 0.866 3096 S HN 1.495 nan 8.310 nan 0.000 0.526 3097 V N 4.276 124.364 119.914 0.292 0.000 2.673 3097 V HA 0.375 4.475 4.120 -0.033 0.000 0.303 3097 V C 1.302 177.680 176.094 0.473 0.000 1.046 3097 V CA 1.079 63.597 62.300 0.363 0.000 1.126 3097 V CB -0.116 31.942 31.823 0.391 0.000 0.934 3097 V HN 1.662 nan 8.190 nan 0.000 0.487 3098 A N 3.583 126.646 122.820 0.405 0.000 3.021 3098 A HA -0.159 4.141 4.320 -0.033 0.000 0.257 3098 A C 1.293 179.130 177.584 0.423 0.000 1.277 3098 A CA 1.003 53.280 52.037 0.400 0.000 1.012 3098 A CB -1.977 17.319 19.000 0.494 0.000 1.147 3098 A HN 1.347 nan 8.150 nan 0.000 0.861 3099 V N -0.845 119.283 119.914 0.356 0.000 2.951 3099 V HA 0.415 4.515 4.120 -0.033 0.000 0.255 3099 V C 1.697 177.968 176.094 0.296 0.000 1.088 3099 V CA 2.675 65.225 62.300 0.417 0.000 1.109 3099 V CB 0.256 32.231 31.823 0.253 0.000 0.724 3099 V HN 2.479 nan 8.190 nan 0.000 0.471 3100 G N -0.185 108.710 108.800 0.158 0.000 2.157 3100 G HA2 -0.167 3.773 3.960 -0.033 0.000 0.118 3100 G HA3 -0.167 3.773 3.960 -0.033 0.000 0.118 3100 G C 0.536 175.446 174.900 0.017 0.000 1.032 3100 G CA 0.298 45.412 45.100 0.022 0.000 0.697 3100 G HN 0.434 nan 8.290 nan 0.000 0.495 3101 K N 0.349 120.779 120.400 0.050 0.000 2.026 3101 K HA -0.030 4.271 4.320 -0.033 0.000 0.208 3101 K C 2.662 179.282 176.600 0.033 0.000 1.048 3101 K CA 1.570 57.882 56.287 0.042 0.000 0.929 3101 K CB -0.223 32.308 32.500 0.051 0.000 0.713 3101 K HN 0.298 nan 8.250 nan 0.000 0.439 3102 S N 0.262 115.985 115.700 0.039 0.000 2.368 3102 S HA -0.142 4.308 4.470 -0.033 0.000 0.225 3102 S C 1.943 176.531 174.600 -0.020 0.000 1.030 3102 S CA 1.823 60.043 58.200 0.033 0.000 0.999 3102 S CB -0.296 62.938 63.200 0.057 0.000 0.844 3102 S HN 0.275 nan 8.310 nan 0.000 0.459 3103 T N 1.227 115.738 114.554 -0.072 0.000 2.737 3103 T HA -0.062 4.269 4.350 -0.033 0.000 0.265 3103 T C 1.933 176.535 174.700 -0.164 0.000 1.038 3103 T CA 1.840 63.855 62.100 -0.142 0.000 1.144 3103 T CB -0.860 67.873 68.868 -0.226 0.000 0.866 3103 T HN 0.496 nan 8.240 nan 0.000 0.434 3104 T N 2.127 116.607 114.554 -0.124 0.000 2.684 3104 T HA -0.068 4.262 4.350 -0.033 0.000 0.267 3104 T C 2.379 177.055 174.700 -0.040 0.000 1.036 3104 T CA 1.236 63.276 62.100 -0.100 0.000 1.148 3104 T CB -0.598 68.297 68.868 0.046 0.000 0.863 3104 T HN 0.423 nan 8.240 nan 0.000 0.436 3105 A N 1.866 124.687 122.820 0.002 0.000 1.865 3105 A HA -0.159 4.141 4.320 -0.033 0.000 0.217 3105 A C 2.383 179.976 177.584 0.014 0.000 1.191 3105 A CA 1.703 53.760 52.037 0.033 0.000 0.623 3105 A CB -0.568 18.462 19.000 0.050 0.000 0.826 3105 A HN 0.433 nan 8.150 nan 0.000 0.444 3106 R N -0.851 119.641 120.500 -0.013 0.000 2.120 3106 R HA -0.050 4.270 4.340 -0.033 0.000 0.234 3106 R C 1.994 178.269 176.300 -0.042 0.000 1.123 3106 R CA 1.281 57.370 56.100 -0.019 0.000 0.975 3106 R CB -0.486 29.796 30.300 -0.030 0.000 0.866 3106 R HN 0.396 nan 8.270 nan 0.000 0.446 3107 V N 1.285 121.139 119.914 -0.099 0.000 2.307 3107 V HA -0.208 3.892 4.120 -0.033 0.000 0.245 3107 V C 2.227 178.304 176.094 -0.029 0.000 1.045 3107 V CA 1.608 63.831 62.300 -0.129 0.000 1.024 3107 V CB -0.356 31.256 31.823 -0.351 0.000 0.651 3107 V HN 0.290 nan 8.190 nan 0.000 0.449 3108 L N -0.187 121.042 121.223 0.010 0.000 2.131 3108 L HA -0.241 4.079 4.340 -0.033 0.000 0.210 3108 L C 2.627 179.543 176.870 0.076 0.000 1.092 3108 L CA 1.858 56.746 54.840 0.080 0.000 0.759 3108 L CB -0.573 41.546 42.059 0.101 0.000 0.903 3108 L HN 0.462 nan 8.230 nan 0.000 0.435 3109 Q N 0.269 120.103 119.800 0.055 0.000 2.084 3109 Q HA -0.221 4.099 4.340 -0.033 0.000 0.202 3109 Q C 2.285 178.323 176.000 0.062 0.000 0.978 3109 Q CA 1.815 57.654 55.803 0.061 0.000 0.844 3109 Q CB -0.042 28.727 28.738 0.051 0.000 0.898 3109 Q HN 0.487 nan 8.270 nan 0.000 0.426 3110 A N 0.920 123.766 122.820 0.043 0.000 1.873 3110 A HA -0.135 4.166 4.320 -0.033 0.000 0.215 3110 A C 2.083 179.706 177.584 0.064 0.000 1.186 3110 A CA 1.307 53.366 52.037 0.038 0.000 0.616 3110 A CB -0.738 18.268 19.000 0.009 0.000 0.823 3110 A HN 0.453 nan 8.150 nan 0.000 0.442 3111 L N -0.721 120.555 121.223 0.088 0.000 2.056 3111 L HA -0.139 4.182 4.340 -0.033 0.000 0.207 3111 L C 2.458 179.484 176.870 0.260 0.000 1.078 3111 L CA 0.955 55.879 54.840 0.139 0.000 0.749 3111 L CB -0.603 41.557 42.059 0.168 0.000 0.901 3111 L HN 0.335 nan 8.230 nan 0.000 0.433 3112 L N -0.783 120.583 121.223 0.240 0.000 2.265 3112 L HA -0.154 4.166 4.340 -0.033 0.000 0.215 3112 L C 2.482 179.532 176.870 0.301 0.000 1.117 3112 L CA 0.595 55.602 54.840 0.278 0.000 0.782 3112 L CB -0.361 41.753 42.059 0.090 0.000 0.914 3112 L HN 0.178 nan 8.230 nan 0.000 0.441 3113 S N -0.570 115.243 115.700 0.188 0.000 2.515 3113 S HA -0.071 4.379 4.470 -0.033 0.000 0.231 3113 S C 1.927 176.598 174.600 0.119 0.000 0.987 3113 S CA 0.602 58.883 58.200 0.134 0.000 0.936 3113 S CB -0.126 63.120 63.200 0.076 0.000 0.766 3113 S HN 0.382 nan 8.310 nan 0.000 0.528 3114 R N 0.044 120.609 120.500 0.109 0.000 2.120 3114 R HA -0.017 4.303 4.340 -0.033 0.000 0.234 3114 R C 0.324 176.541 176.300 -0.138 0.000 1.123 3114 R CA 0.603 56.647 56.100 -0.095 0.000 0.975 3114 R CB 0.074 30.184 30.300 -0.318 0.000 0.866 3114 R HN 0.388 nan 8.270 nan 0.000 0.446 3115 W N 1.097 122.370 121.300 -0.046 0.000 2.287 3115 W HA 0.116 4.755 4.660 -0.035 0.000 0.313 3115 W C -1.699 174.798 176.519 -0.036 0.000 1.267 3115 W CA -2.160 55.154 57.345 -0.052 0.000 1.201 3115 W CB 0.552 29.969 29.460 -0.072 0.000 1.196 3115 W HN -0.025 nan 8.180 nan 0.000 0.536 3116 P HA -0.176 nan 4.420 nan 0.000 0.219 3116 P C 0.178 177.535 177.300 0.096 0.000 1.146 3116 P CA 1.544 64.695 63.100 0.085 0.000 0.808 3116 P CB 0.408 32.139 31.700 0.051 0.000 0.779 3122 E N 2.970 123.225 120.200 0.091 0.000 2.214 3122 E HA 0.681 5.011 4.350 -0.033 0.000 0.274 3122 E C -1.146 175.522 176.600 0.113 0.000 0.977 3122 E CA -0.826 55.635 56.400 0.102 0.000 0.827 3122 E CB 2.957 32.728 29.700 0.118 0.000 1.130 3122 E HN 0.544 nan 8.360 nan 0.000 0.394 3123 L N 4.300 125.587 121.223 0.107 0.000 2.349 3123 L HA 0.461 4.782 4.340 -0.033 0.000 0.278 3123 L C -1.464 175.475 176.870 0.115 0.000 0.996 3123 L CA -0.407 54.498 54.840 0.107 0.000 0.825 3123 L CB 0.943 43.053 42.059 0.085 0.000 1.243 3123 L HN 0.329 nan 8.230 nan 0.000 0.412 3124 I N 3.799 124.447 120.570 0.131 0.000 2.582 3124 I HA 0.443 4.594 4.170 -0.033 0.000 0.292 3124 I C -0.024 176.160 176.117 0.112 0.000 1.066 3124 I CA -0.292 61.078 61.300 0.117 0.000 1.053 3124 I CB 2.264 40.345 38.000 0.135 0.000 1.241 3124 I HN 0.735 nan 8.210 nan 0.000 0.421 3125 T N 0.016 114.640 114.554 0.116 0.000 2.895 3125 T HA 0.326 4.656 4.350 -0.033 0.000 0.283 3125 T C 1.046 175.858 174.700 0.186 0.000 1.014 3125 T CA -0.308 61.872 62.100 0.132 0.000 1.037 3125 T CB 1.611 70.566 68.868 0.144 0.000 1.006 3125 T HN 0.736 nan 8.240 nan 0.000 0.468 3126 T N -1.224 113.427 114.554 0.161 0.000 3.118 3126 T HA -0.021 4.309 4.350 -0.033 0.000 0.260 3126 T C 1.009 175.917 174.700 0.347 0.000 1.139 3126 T CA 0.504 62.745 62.100 0.234 0.000 1.085 3126 T CB -0.484 68.379 68.868 -0.009 0.000 0.934 3126 T HN 0.592 nan 8.240 nan 0.000 0.518 3127 D N 2.109 122.616 120.400 0.179 0.000 2.182 3127 D HA -0.038 4.582 4.640 -0.033 0.000 0.201 3127 D C 2.307 178.545 176.300 -0.104 0.000 0.986 3127 D CA 1.395 55.352 54.000 -0.071 0.000 0.847 3127 D CB -0.869 39.819 40.800 -0.187 0.000 0.942 3127 D HN 0.613 nan 8.370 nan 0.000 0.467 3128 G N -0.295 108.530 108.800 0.041 0.000 2.470 3128 G HA2 -0.213 3.727 3.960 -0.033 0.000 0.220 3128 G HA3 -0.213 3.727 3.960 -0.033 0.000 0.220 3128 G C 0.930 175.679 174.900 -0.251 0.000 1.121 3128 G CA 0.045 45.081 45.100 -0.107 0.000 0.766 3128 G HN 0.223 nan 8.290 nan 0.000 0.553 3129 F N 0.656 120.578 119.950 -0.047 0.000 2.731 3129 F HA 0.410 4.917 4.527 -0.032 0.000 0.304 3129 F C 1.054 176.819 175.800 -0.059 0.000 1.133 3129 F CA -0.558 57.419 58.000 -0.037 0.000 1.380 3129 F CB -0.171 38.816 39.000 -0.022 0.000 1.079 3129 F HN -0.088 nan 8.300 nan 0.000 0.550 3130 L N 0.161 121.355 121.223 -0.049 0.000 2.436 3130 L HA 0.130 4.450 4.340 -0.033 0.000 0.265 3130 L C 0.725 177.492 176.870 -0.171 0.000 1.168 3130 L CA -0.486 54.187 54.840 -0.278 0.000 0.815 3130 L CB 0.312 42.093 42.059 -0.463 0.000 1.109 3130 L HN 0.070 nan 8.230 nan 0.000 0.462 3131 H N 1.747 120.777 119.070 -0.067 0.000 2.815 3131 H HA 0.135 4.671 4.556 -0.033 0.000 0.350 3131 H C -2.030 173.269 175.328 -0.048 0.000 1.080 3131 H CA -1.655 54.377 56.048 -0.026 0.000 1.433 3131 H CB 0.546 30.304 29.762 -0.006 0.000 1.432 3131 H HN 0.304 nan 8.280 nan 0.000 0.592 3132 P HA -0.068 nan 4.420 nan 0.000 0.270 3132 P C 0.927 178.238 177.300 0.018 0.000 1.227 3132 P CA -0.162 62.959 63.100 0.035 0.000 0.788 3132 P CB 0.786 32.501 31.700 0.025 0.000 0.926 3133 N N 0.820 119.514 118.700 -0.010 0.000 2.104 3133 N HA -0.211 4.509 4.740 -0.033 0.000 0.190 3133 N C 1.626 177.137 175.510 0.001 0.000 1.024 3133 N CA 1.275 54.318 53.050 -0.012 0.000 0.853 3133 N CB -0.657 37.827 38.487 -0.005 0.000 1.008 3133 N HN 0.590 nan 8.380 nan 0.000 0.424 3134 Q N 0.843 120.644 119.800 0.002 0.000 2.112 3134 Q HA -0.138 4.183 4.340 -0.033 0.000 0.206 3134 Q C 1.697 177.691 176.000 -0.010 0.000 0.987 3134 Q CA 1.583 57.386 55.803 -0.001 0.000 0.858 3134 Q CB 0.101 28.838 28.738 -0.001 0.000 0.905 3134 Q HN 0.146 nan 8.270 nan 0.000 0.420 3135 V N 0.832 120.739 119.914 -0.012 0.000 2.323 3135 V HA -0.242 3.859 4.120 -0.033 0.000 0.244 3135 V C 2.379 178.441 176.094 -0.053 0.000 1.041 3135 V CA 1.423 63.694 62.300 -0.047 0.000 1.025 3135 V CB -0.514 31.267 31.823 -0.070 0.000 0.656 3135 V HN 0.380 nan 8.190 nan 0.000 0.451 3136 L N 0.489 121.701 121.223 -0.018 0.000 2.012 3136 L HA -0.238 4.082 4.340 -0.033 0.000 0.210 3136 L C 3.020 179.875 176.870 -0.024 0.000 1.073 3136 L CA 2.352 57.181 54.840 -0.019 0.000 0.748 3136 L CB -1.026 41.026 42.059 -0.013 0.000 0.891 3136 L HN 0.444 nan 8.230 nan 0.000 0.431 3137 K N 0.395 120.788 120.400 -0.012 0.000 2.063 3137 K HA -0.226 4.075 4.320 -0.033 0.000 0.208 3137 K C 1.835 178.424 176.600 -0.018 0.000 1.048 3137 K CA 1.893 58.176 56.287 -0.007 0.000 0.928 3137 K CB -0.996 31.507 32.500 0.005 0.000 0.713 3137 K HN 0.508 nan 8.250 nan 0.000 0.442 3138 E N -0.153 120.032 120.200 -0.025 0.000 2.118 3138 E HA -0.148 4.183 4.350 -0.033 0.000 0.195 3138 E C 2.178 178.756 176.600 -0.036 0.000 0.992 3138 E CA 1.201 57.584 56.400 -0.029 0.000 0.804 3138 E CB -0.046 29.633 29.700 -0.035 0.000 0.741 3138 E HN 0.511 nan 8.360 nan 0.000 0.458 3139 R N -0.321 120.150 120.500 -0.048 0.000 2.334 3139 R HA 0.104 4.424 4.340 -0.033 0.000 0.220 3139 R C 0.839 177.108 176.300 -0.052 0.000 0.917 3139 R CA 0.434 56.502 56.100 -0.053 0.000 1.073 3139 R CB 0.504 30.762 30.300 -0.070 0.000 1.056 3139 R HN 0.166 nan 8.270 nan 0.000 0.506 3140 G N 1.669 110.443 108.800 -0.043 0.000 2.273 3140 G HA2 -0.251 3.689 3.960 -0.033 0.000 0.280 3140 G HA3 -0.251 3.689 3.960 -0.033 0.000 0.280 3140 G C 0.289 175.151 174.900 -0.063 0.000 1.047 3140 G CA 0.034 45.107 45.100 -0.045 0.000 0.869 3140 G HN 0.350 nan 8.290 nan 0.000 0.502 3141 L N -1.356 119.833 121.223 -0.058 0.000 3.014 3141 L HA 0.383 4.703 4.340 -0.033 0.000 0.263 3141 L C 2.178 179.017 176.870 -0.052 0.000 1.207 3141 L CA -0.336 54.458 54.840 -0.076 0.000 1.017 3141 L CB 0.244 42.263 42.059 -0.067 0.000 1.360 3141 L HN 0.288 nan 8.230 nan 0.000 0.560 3142 M N 0.137 119.726 119.600 -0.019 0.000 2.549 3142 M HA -0.067 4.394 4.480 -0.033 0.000 0.260 3142 M C 1.461 177.795 176.300 0.057 0.000 1.076 3142 M CA 1.572 56.889 55.300 0.028 0.000 1.090 3142 M CB -0.074 32.561 32.600 0.060 0.000 1.418 3142 M HN -0.064 nan 8.290 nan 0.000 0.486 3143 K N -0.676 119.724 120.400 -0.001 0.000 2.440 3143 K HA 0.187 4.487 4.320 -0.033 0.000 0.206 3143 K C 0.182 176.724 176.600 -0.096 0.000 1.025 3143 K CA 0.087 56.373 56.287 -0.002 0.000 1.135 3143 K CB 0.596 33.079 32.500 -0.029 0.000 0.856 3143 K HN 0.125 nan 8.250 nan 0.000 0.502 3144 K N 0.955 121.283 120.400 -0.119 0.000 2.676 3144 K HA 0.182 4.482 4.320 -0.033 0.000 0.205 3144 K C -0.239 176.393 176.600 0.053 0.000 1.084 3144 K CA -0.137 56.009 56.287 -0.235 0.000 1.057 3144 K CB 0.971 33.229 32.500 -0.403 0.000 0.791 3144 K HN -0.017 nan 8.250 nan 0.000 0.484 3145 K N 0.366 120.802 120.400 0.060 0.000 2.447 3145 K HA 0.112 4.412 4.320 -0.033 0.000 0.281 3145 K C 0.988 177.651 176.600 0.105 0.000 1.031 3145 K CA 1.090 57.371 56.287 -0.011 0.000 1.019 3145 K CB 0.400 32.854 32.500 -0.077 0.000 0.918 3145 K HN 0.441 nan 8.250 nan 0.000 0.476 3146 G N 2.993 111.774 108.800 -0.031 0.000 2.259 3146 G HA2 -0.238 3.702 3.960 -0.033 0.000 0.217 3146 G HA3 -0.238 3.702 3.960 -0.033 0.000 0.217 3146 G C -0.174 174.865 174.900 0.232 0.000 1.001 3146 G CA -0.628 44.541 45.100 0.115 0.000 0.627 3146 G HN 0.452 nan 8.290 nan 0.000 0.501 3147 F N 1.439 121.416 119.950 0.044 0.000 2.382 3147 F HA 0.497 5.006 4.527 -0.031 0.000 0.331 3147 F C -0.301 175.585 175.800 0.143 0.000 1.121 3147 F CA -1.448 56.581 58.000 0.047 0.000 1.183 3147 F CB 0.781 39.757 39.000 -0.041 0.000 1.207 3147 F HN -0.165 nan 8.300 nan 0.000 0.555 3148 P HA -0.257 nan 4.420 nan 0.000 0.217 3148 P C 1.357 178.831 177.300 0.291 0.000 1.162 3148 P CA 2.135 65.220 63.100 -0.024 0.000 0.901 3148 P CB -0.046 31.237 31.700 -0.696 0.000 0.793 3149 E N 0.055 120.340 120.200 0.140 0.000 2.401 3149 E HA -0.132 4.199 4.350 -0.033 0.000 0.199 3149 E C 1.478 178.222 176.600 0.240 0.000 1.023 3149 E CA 1.633 58.106 56.400 0.122 0.000 0.859 3149 E CB -1.089 28.451 29.700 -0.267 0.000 0.780 3149 E HN 0.366 nan 8.360 nan 0.000 0.523 3150 S N -0.979 114.832 115.700 0.186 0.000 2.593 3150 S HA 0.045 4.496 4.470 -0.033 0.000 0.217 3150 S C 0.246 174.806 174.600 -0.068 0.000 0.966 3150 S CA -0.591 57.646 58.200 0.062 0.000 0.914 3150 S CB -0.449 62.680 63.200 -0.118 0.000 0.776 3150 S HN 0.190 nan 8.310 nan 0.000 0.523 3151 Y N 1.381 121.751 120.300 0.116 0.000 2.420 3151 Y HA 0.503 5.033 4.550 -0.033 0.000 0.334 3151 Y C 0.130 175.876 175.900 -0.256 0.000 1.094 3151 Y CA -1.199 56.864 58.100 -0.062 0.000 1.126 3151 Y CB 0.967 39.469 38.460 0.071 0.000 1.217 3151 Y HN 0.048 nan 8.280 nan 0.000 0.462 3152 D N 2.899 123.144 120.400 -0.258 0.000 2.631 3152 D HA 0.071 4.692 4.640 -0.033 0.000 0.227 3152 D C 0.896 177.180 176.300 -0.027 0.000 1.146 3152 D CA 0.087 53.958 54.000 -0.216 0.000 1.009 3152 D CB 0.247 40.938 40.800 -0.181 0.000 1.057 3152 D HN 0.488 nan 8.370 nan 0.000 0.509 3153 M N 1.284 120.803 119.600 -0.136 0.000 2.108 3153 M HA -0.168 4.292 4.480 -0.033 0.000 0.261 3153 M C 1.510 177.556 176.300 -0.423 0.000 1.066 3153 M CA 1.330 56.372 55.300 -0.430 0.000 1.107 3153 M CB -0.733 31.310 32.600 -0.929 0.000 1.356 3153 M HN 0.504 nan 8.290 nan 0.000 0.406 3154 H N -1.047 117.910 119.070 -0.189 0.000 2.387 3154 H HA -0.151 4.385 4.556 -0.033 0.000 0.299 3154 H C 2.220 177.514 175.328 -0.058 0.000 1.099 3154 H CA 1.642 57.616 56.048 -0.124 0.000 1.315 3154 H CB -0.406 29.342 29.762 -0.024 0.000 1.380 3154 H HN 0.397 nan 8.280 nan 0.000 0.513 3155 R N 0.432 121.007 120.500 0.125 0.000 2.075 3155 R HA -0.101 4.219 4.340 -0.033 0.000 0.232 3155 R C 2.328 178.722 176.300 0.157 0.000 1.126 3155 R CA 0.789 57.003 56.100 0.189 0.000 0.963 3155 R CB -0.195 30.265 30.300 0.267 0.000 0.858 3155 R HN 0.149 nan 8.270 nan 0.000 0.435 3156 L N 0.610 121.779 121.223 -0.090 0.000 2.046 3156 L HA -0.116 4.204 4.340 -0.033 0.000 0.208 3156 L C 2.018 178.722 176.870 -0.277 0.000 1.077 3156 L CA 1.535 56.015 54.840 -0.600 0.000 0.747 3156 L CB -0.428 41.159 42.059 -0.787 0.000 0.896 3156 L HN -0.007 nan 8.230 nan 0.000 0.432 3157 V N 0.056 119.842 119.914 -0.213 0.000 2.295 3157 V HA -0.326 3.774 4.120 -0.033 0.000 0.246 3157 V C 2.663 178.675 176.094 -0.136 0.000 1.049 3157 V CA 2.198 64.421 62.300 -0.129 0.000 1.024 3157 V CB -0.742 31.015 31.823 -0.110 0.000 0.648 3157 V HN 0.550 nan 8.190 nan 0.000 0.447 3158 K N -0.729 119.632 120.400 -0.064 0.000 2.147 3158 K HA -0.210 4.090 4.320 -0.033 0.000 0.205 3158 K C 2.078 178.639 176.600 -0.065 0.000 1.049 3158 K CA 1.539 57.781 56.287 -0.074 0.000 0.936 3158 K CB -0.247 32.264 32.500 0.018 0.000 0.722 3158 K HN 0.405 nan 8.250 nan 0.000 0.446 3159 F N 1.308 121.195 119.950 -0.105 0.000 2.075 3159 F HA -0.226 4.281 4.527 -0.034 0.000 0.297 3159 F C 1.863 177.584 175.800 -0.133 0.000 1.113 3159 F CA 1.908 59.878 58.000 -0.050 0.000 1.218 3159 F CB -0.500 38.524 39.000 0.040 0.000 0.984 3159 F HN -0.076 nan 8.300 nan 0.000 0.472 3160 V N -2.247 117.547 119.914 -0.199 0.000 2.548 3160 V HA -0.140 3.960 4.120 -0.033 0.000 0.249 3160 V C 2.384 178.154 176.094 -0.540 0.000 1.055 3160 V CA 1.781 63.899 62.300 -0.304 0.000 1.065 3160 V CB -1.332 30.462 31.823 -0.048 0.000 0.681 3160 V HN 0.456 nan 8.190 nan 0.000 0.462 3161 S N 0.707 115.914 115.700 -0.822 0.000 2.356 3161 S HA -0.245 4.205 4.470 -0.033 0.000 0.223 3161 S C 1.779 176.047 174.600 -0.553 0.000 1.032 3161 S CA 1.946 59.424 58.200 -1.204 0.000 1.005 3161 S CB -0.635 61.961 63.200 -1.007 0.000 0.867 3161 S HN 0.720 nan 8.310 nan 0.000 0.449 3162 D N 1.221 121.390 120.400 -0.385 0.000 2.117 3162 D HA -0.049 4.571 4.640 -0.033 0.000 0.197 3162 D C 1.982 178.131 176.300 -0.252 0.000 0.987 3162 D CA 0.910 54.757 54.000 -0.256 0.000 0.829 3162 D CB -0.452 40.228 40.800 -0.199 0.000 0.961 3162 D HN 0.383 nan 8.370 nan 0.000 0.460 3163 L N 0.118 121.134 121.223 -0.345 0.000 2.046 3163 L HA -0.159 4.161 4.340 -0.033 0.000 0.208 3163 L C 2.056 178.832 176.870 -0.155 0.000 1.077 3163 L CA 1.048 55.724 54.840 -0.273 0.000 0.747 3163 L CB -0.156 41.692 42.059 -0.351 0.000 0.896 3163 L HN -0.127 nan 8.230 nan 0.000 0.432 3164 K N -0.652 119.658 120.400 -0.151 0.000 2.525 3164 K HA 0.027 4.327 4.320 -0.033 0.000 0.192 3164 K C 1.685 178.274 176.600 -0.018 0.000 1.029 3164 K CA 0.335 56.604 56.287 -0.030 0.000 1.029 3164 K CB 0.114 32.685 32.500 0.117 0.000 0.814 3164 K HN 0.049 nan 8.250 nan 0.000 0.503 3165 S N -1.452 114.203 115.700 -0.075 0.000 2.524 3165 S HA 0.189 4.640 4.470 -0.033 0.000 0.215 3165 S C 1.041 175.620 174.600 -0.035 0.000 0.986 3165 S CA 0.392 58.565 58.200 -0.046 0.000 0.911 3165 S CB 0.827 63.983 63.200 -0.074 0.000 0.805 3165 S HN 0.482 nan 8.310 nan 0.000 0.501 3166 G N 1.278 110.051 108.800 -0.045 0.000 2.157 3166 G HA2 -0.235 3.705 3.960 -0.033 0.000 0.239 3166 G HA3 -0.235 3.705 3.960 -0.033 0.000 0.239 3166 G C 0.110 174.988 174.900 -0.038 0.000 0.982 3166 G CA -0.103 44.979 45.100 -0.030 0.000 0.650 3166 G HN 0.380 nan 8.290 nan 0.000 0.527 3167 V N 2.785 122.664 119.914 -0.059 0.000 2.509 3167 V HA 0.094 4.195 4.120 -0.033 0.000 0.297 3167 V C 0.630 176.697 176.094 -0.045 0.000 1.014 3167 V CA -0.026 62.242 62.300 -0.052 0.000 1.127 3167 V CB 0.782 32.562 31.823 -0.070 0.000 0.925 3167 V HN 0.342 nan 8.190 nan 0.000 0.480 3168 P HA -0.143 nan 4.420 nan 0.000 0.214 3168 P C 0.208 177.503 177.300 -0.009 0.000 1.163 3168 P CA 1.318 64.410 63.100 -0.012 0.000 0.889 3168 P CB 0.250 31.948 31.700 -0.004 0.000 0.790 3169 N N -0.275 118.423 118.700 -0.004 0.000 2.399 3169 N HA 0.352 5.073 4.740 -0.033 0.000 0.280 3169 N C -0.942 174.577 175.510 0.015 0.000 1.008 3169 N CA -0.430 52.627 53.050 0.012 0.000 0.894 3169 N CB 2.866 41.366 38.487 0.022 0.000 1.273 3169 N HN -0.144 nan 8.380 nan 0.000 0.486 3170 V N 1.170 121.104 119.914 0.032 0.000 2.604 3170 V HA 0.507 4.607 4.120 -0.033 0.000 0.305 3170 V C 0.246 176.474 176.094 0.223 0.000 1.043 3170 V CA -0.566 61.776 62.300 0.069 0.000 0.888 3170 V CB 2.095 33.850 31.823 -0.114 0.000 0.995 3170 V HN 0.552 nan 8.190 nan 0.000 0.429 3171 T N 3.348 118.050 114.554 0.247 0.000 2.859 3171 T HA 0.782 5.113 4.350 -0.033 0.000 0.281 3171 T C -0.152 174.677 174.700 0.216 0.000 1.005 3171 T CA -0.293 61.930 62.100 0.204 0.000 1.025 3171 T CB 1.669 70.593 68.868 0.092 0.000 0.977 3171 T HN 1.026 nan 8.240 nan 0.000 0.458 3172 A N 4.406 127.234 122.820 0.015 0.000 2.386 3172 A HA 0.863 5.164 4.320 -0.033 0.000 0.311 3172 A C -2.760 174.594 177.584 -0.383 0.000 1.068 3172 A CA -2.028 49.812 52.037 -0.327 0.000 0.743 3172 A CB 1.204 19.870 19.000 -0.556 0.000 1.258 3172 A HN 0.542 nan 8.150 nan 0.000 0.429 3173 P HA 0.372 nan 4.420 nan 0.000 0.274 3173 P C -0.669 176.416 177.300 -0.360 0.000 1.237 3173 P CA -0.072 62.768 63.100 -0.434 0.000 0.793 3173 P CB 1.116 32.517 31.700 -0.498 0.000 0.977 3174 V N 2.196 121.996 119.914 -0.190 0.000 2.604 3174 V HA 0.298 4.399 4.120 -0.033 0.000 0.305 3174 V C -0.553 175.520 176.094 -0.034 0.000 1.043 3174 V CA -0.625 61.616 62.300 -0.098 0.000 0.888 3174 V CB 1.603 33.387 31.823 -0.065 0.000 0.995 3174 V HN 0.496 nan 8.190 nan 0.000 0.429 3175 Y N 2.488 122.703 120.300 -0.142 0.000 2.420 3175 Y HA 0.659 5.190 4.550 -0.033 0.000 0.334 3175 Y C 0.287 176.097 175.900 -0.150 0.000 1.094 3175 Y CA -0.308 57.690 58.100 -0.171 0.000 1.126 3175 Y CB 2.065 40.398 38.460 -0.212 0.000 1.217 3175 Y HN 0.588 nan 8.280 nan 0.000 0.462 3176 S N 3.626 118.868 115.700 -0.762 0.000 2.640 3176 S HA 0.268 4.718 4.470 -0.033 0.000 0.320 3176 S C -0.160 174.068 174.600 -0.619 0.000 1.097 3176 S CA -0.494 57.422 58.200 -0.473 0.000 1.092 3176 S CB 0.099 63.128 63.200 -0.287 0.000 0.988 3176 S HN 0.930 nan 8.310 nan 0.000 0.470 3177 H N 3.517 122.479 119.070 -0.179 0.000 2.491 3177 H HA 0.006 4.543 4.556 -0.033 0.000 0.290 3177 H C 2.255 177.560 175.328 -0.038 0.000 1.050 3177 H CA 1.769 57.794 56.048 -0.038 0.000 1.309 3177 H CB 0.141 29.944 29.762 0.068 0.000 1.392 3177 H HN 0.616 nan 8.280 nan 0.000 0.554 3178 L N 0.882 122.136 121.223 0.051 0.000 2.093 3178 L HA 0.035 4.355 4.340 -0.033 0.000 0.208 3178 L C 2.172 179.095 176.870 0.089 0.000 1.085 3178 L CA 2.030 56.923 54.840 0.089 0.000 0.755 3178 L CB -1.147 40.949 42.059 0.063 0.000 0.904 3178 L HN 0.614 nan 8.230 nan 0.000 0.435 3179 I N -6.974 113.575 120.570 -0.034 0.000 4.057 3179 I HA 0.304 4.454 4.170 -0.033 0.000 0.334 3179 I C 1.213 177.274 176.117 -0.092 0.000 1.308 3179 I CA -0.175 61.104 61.300 -0.034 0.000 1.125 3179 I CB 0.170 38.120 38.000 -0.084 0.000 1.034 3179 I HN 0.352 nan 8.210 nan 0.000 0.401 3180 Y N 2.569 122.610 120.300 -0.431 0.000 3.477 3180 Y HA -0.286 4.244 4.550 -0.034 0.000 0.216 3180 Y C -0.808 174.813 175.900 -0.465 0.000 1.296 3180 Y CA 0.792 58.558 58.100 -0.557 0.000 1.535 3180 Y CB -1.721 36.095 38.460 -1.073 0.000 1.482 3180 Y HN 0.789 nan 8.280 nan 0.000 0.597 3181 D N -1.589 118.359 120.400 -0.753 0.000 2.694 3181 D HA 0.460 5.080 4.640 -0.033 0.000 0.260 3181 D C -1.109 174.908 176.300 -0.471 0.000 1.250 3181 D CA 0.045 53.785 54.000 -0.434 0.000 0.763 3181 D CB 1.372 42.052 40.800 -0.201 0.000 1.311 3181 D HN 0.036 nan 8.370 nan 0.000 0.420 3182 V N 2.065 121.924 119.914 -0.091 0.000 2.655 3182 V HA 0.206 4.306 4.120 -0.033 0.000 0.300 3182 V C 0.660 176.689 176.094 -0.109 0.000 1.044 3182 V CA -0.068 62.211 62.300 -0.034 0.000 1.095 3182 V CB 0.552 32.381 31.823 0.010 0.000 0.952 3182 V HN 0.375 nan 8.190 nan 0.000 0.485 3183 I N 8.710 129.211 120.570 -0.116 0.000 2.421 3183 I HA 0.130 4.280 4.170 -0.033 0.000 0.291 3183 I C -0.495 175.580 176.117 -0.069 0.000 1.089 3183 I CA -1.281 59.961 61.300 -0.097 0.000 1.354 3183 I CB 0.877 38.823 38.000 -0.090 0.000 1.413 3183 I HN 0.574 nan 8.210 nan 0.000 0.513 3184 P HA -0.229 nan 4.420 nan 0.000 0.218 3184 P C 0.293 177.570 177.300 -0.038 0.000 1.165 3184 P CA 1.708 64.783 63.100 -0.040 0.000 0.922 3184 P CB 0.197 31.878 31.700 -0.031 0.000 0.794 3185 D N -1.263 119.115 120.400 -0.035 0.000 3.010 3185 D HA 0.308 4.928 4.640 -0.033 0.000 0.347 3185 D C 0.803 177.084 176.300 -0.032 0.000 1.340 3185 D CA -0.053 53.929 54.000 -0.030 0.000 0.858 3185 D CB 0.115 40.903 40.800 -0.021 0.000 1.111 3185 D HN 0.205 nan 8.370 nan 0.000 0.482 3186 G N 0.505 109.279 108.800 -0.043 0.000 3.993 3186 G HA2 0.050 3.990 3.960 -0.033 0.000 0.294 3186 G HA3 0.050 3.990 3.960 -0.033 0.000 0.294 3186 G C 0.120 174.990 174.900 -0.049 0.000 1.043 3186 G CA -0.420 44.655 45.100 -0.041 0.000 0.839 3186 G HN -0.045 nan 8.290 nan 0.000 0.516 3187 D N 1.148 121.516 120.400 -0.054 0.000 2.525 3187 D HA 0.128 4.749 4.640 -0.033 0.000 0.235 3187 D C 0.464 176.743 176.300 -0.036 0.000 1.137 3187 D CA 0.721 54.681 54.000 -0.066 0.000 0.868 3187 D CB 1.232 41.998 40.800 -0.058 0.000 1.180 3187 D HN 0.200 nan 8.370 nan 0.000 0.465 3188 K N 1.238 121.616 120.400 -0.038 0.000 2.213 3188 K HA 0.292 4.592 4.320 -0.033 0.000 0.270 3188 K C -0.883 175.744 176.600 0.046 0.000 1.002 3188 K CA -0.487 55.802 56.287 0.003 0.000 0.868 3188 K CB 0.740 33.242 32.500 0.003 0.000 1.093 3188 K HN 0.247 nan 8.250 nan 0.000 0.454 3189 T N 3.415 118.003 114.554 0.057 0.000 2.743 3189 T HA 0.197 4.527 4.350 -0.033 0.000 0.293 3189 T C -0.462 174.298 174.700 0.099 0.000 0.945 3189 T CA -0.558 61.592 62.100 0.082 0.000 1.030 3189 T CB 1.015 69.916 68.868 0.056 0.000 0.912 3189 T HN 0.288 nan 8.240 nan 0.000 0.483 3190 V N 5.593 125.592 119.914 0.142 0.000 2.432 3190 V HA 0.455 4.555 4.120 -0.033 0.000 0.275 3190 V C 0.566 176.707 176.094 0.077 0.000 1.043 3190 V CA -0.490 61.890 62.300 0.133 0.000 0.925 3190 V CB 0.959 32.908 31.823 0.211 0.000 0.985 3190 V HN 0.784 nan 8.190 nan 0.000 0.466 3194 D N -0.170 120.266 120.400 0.060 0.000 2.240 3194 D HA 0.137 4.757 4.640 -0.033 0.000 0.206 3194 D C 0.479 176.836 176.300 0.094 0.000 0.963 3194 D CA 1.167 55.206 54.000 0.064 0.000 0.863 3194 D CB 0.959 41.788 40.800 0.048 0.000 0.973 3194 D HN 0.267 nan 8.370 nan 0.000 0.501 3195 I N 0.880 121.508 120.570 0.097 0.000 2.656 3195 I HA 0.280 4.430 4.170 -0.033 0.000 0.292 3195 I C -1.217 174.971 176.117 0.119 0.000 1.144 3195 I CA -0.833 60.547 61.300 0.134 0.000 1.038 3195 I CB 3.157 41.227 38.000 0.116 0.000 1.244 3195 I HN -0.229 nan 8.210 nan 0.000 0.420 3196 L N 7.116 128.416 121.223 0.129 0.000 2.356 3196 L HA 0.628 4.948 4.340 -0.033 0.000 0.277 3196 L C -1.202 175.748 176.870 0.133 0.000 0.996 3196 L CA -0.213 54.702 54.840 0.126 0.000 0.822 3196 L CB 1.480 43.608 42.059 0.116 0.000 1.256 3196 L HN 0.452 nan 8.230 nan 0.000 0.413 3197 I N 5.809 126.458 120.570 0.132 0.000 2.321 3197 I HA 0.268 4.418 4.170 -0.033 0.000 0.291 3197 I C -0.855 175.338 176.117 0.127 0.000 0.998 3197 I CA -0.566 60.809 61.300 0.125 0.000 1.227 3197 I CB 1.642 39.708 38.000 0.110 0.000 1.368 3197 I HN 0.436 nan 8.210 nan 0.000 0.466 3198 L N 7.733 129.027 121.223 0.118 0.000 2.277 3198 L HA 0.388 4.708 4.340 -0.033 0.000 0.284 3198 L C -0.171 176.746 176.870 0.078 0.000 1.028 3198 L CA 0.077 54.981 54.840 0.106 0.000 0.835 3198 L CB 0.891 43.009 42.059 0.098 0.000 1.215 3198 L HN 0.511 nan 8.230 nan 0.000 0.425 3199 E N 4.257 124.504 120.200 0.078 0.000 2.151 3199 E HA 0.717 5.048 4.350 -0.033 0.000 0.275 3199 E C -0.934 175.704 176.600 0.064 0.000 0.936 3199 E CA -0.491 55.952 56.400 0.071 0.000 0.777 3199 E CB 1.586 31.336 29.700 0.082 0.000 1.108 3199 E HN 0.807 nan 8.360 nan 0.000 0.401 3200 G N 2.884 111.710 108.800 0.043 0.000 2.596 3200 G HA2 0.200 4.141 3.960 -0.033 0.000 0.296 3200 G HA3 0.200 4.141 3.960 -0.033 0.000 0.296 3200 G C 0.201 175.108 174.900 0.012 0.000 1.513 3200 G CA -0.339 44.782 45.100 0.036 0.000 0.851 3200 G HN 0.471 nan 8.290 nan 0.000 0.548 3201 L N -0.175 121.069 121.223 0.035 0.000 2.275 3201 L HA 0.140 4.460 4.340 -0.033 0.000 0.215 3201 L C 1.569 178.431 176.870 -0.013 0.000 1.119 3201 L CA 2.027 56.880 54.840 0.021 0.000 0.790 3201 L CB -0.364 41.734 42.059 0.065 0.000 0.919 3201 L HN 0.497 nan 8.230 nan 0.000 0.443 3202 N N 0.127 118.774 118.700 -0.090 0.000 2.214 3202 N HA -0.010 4.710 4.740 -0.033 0.000 0.214 3202 N C 1.330 176.775 175.510 -0.107 0.000 1.132 3202 N CA 0.619 53.590 53.050 -0.132 0.000 0.856 3202 N CB -0.398 37.890 38.487 -0.333 0.000 1.020 3202 N HN 0.412 nan 8.380 nan 0.000 0.509 3203 V N -2.058 117.815 119.914 -0.068 0.000 3.026 3203 V HA 0.031 4.131 4.120 -0.033 0.000 0.265 3203 V C 1.545 177.640 176.094 0.001 0.000 1.121 3203 V CA 1.062 63.337 62.300 -0.042 0.000 1.142 3203 V CB -0.755 31.061 31.823 -0.011 0.000 0.730 3203 V HN 0.203 nan 8.190 nan 0.000 0.503 3204 L N -0.819 120.415 121.223 0.019 0.000 2.640 3204 L HA 0.281 4.602 4.340 -0.033 0.000 0.230 3204 L C 1.402 178.263 176.870 -0.015 0.000 1.123 3204 L CA 0.017 54.871 54.840 0.023 0.000 0.900 3204 L CB 0.051 42.146 42.059 0.059 0.000 1.146 3204 L HN 0.374 nan 8.230 nan 0.000 0.484 3205 Q N 0.092 119.885 119.800 -0.013 0.000 2.471 3205 Q HA 0.239 4.560 4.340 -0.033 0.000 0.223 3205 Q C 0.255 176.205 176.000 -0.084 0.000 1.045 3205 Q CA 0.232 56.024 55.803 -0.019 0.000 0.956 3205 Q CB 1.265 30.053 28.738 0.084 0.000 1.249 3205 Q HN 0.302 nan 8.270 nan 0.000 0.549 3206 S N -1.842 113.739 115.700 -0.199 0.000 2.973 3206 S HA 0.473 4.924 4.470 -0.033 0.000 0.317 3206 S C 0.917 175.176 174.600 -0.567 0.000 1.196 3206 S CA -0.417 57.395 58.200 -0.646 0.000 0.894 3206 S CB 0.458 62.730 63.200 -1.547 0.000 1.292 3206 S HN 0.681 nan 8.310 nan 0.000 0.614 3207 G N 1.480 109.677 108.800 -1.006 0.000 2.469 3207 G HA2 -0.236 3.705 3.960 -0.033 0.000 0.220 3207 G HA3 -0.236 3.705 3.960 -0.033 0.000 0.220 3207 G C 1.456 176.191 174.900 -0.275 0.000 1.136 3207 G CA 1.399 46.090 45.100 -0.683 0.000 0.759 3207 G HN 0.908 nan 8.290 nan 0.000 0.562 3208 M N -0.370 119.076 119.600 -0.257 0.000 2.346 3208 M HA 0.033 4.493 4.480 -0.033 0.000 0.263 3208 M C 1.028 177.276 176.300 -0.087 0.000 1.064 3208 M CA 1.893 57.111 55.300 -0.137 0.000 1.083 3208 M CB -0.284 32.232 32.600 -0.140 0.000 1.399 3208 M HN -0.077 nan 8.290 nan 0.000 0.435 3209 D N -0.221 120.145 120.400 -0.056 0.000 2.349 3209 D HA 0.005 4.625 4.640 -0.033 0.000 0.215 3209 D C -0.237 175.881 176.300 -0.303 0.000 1.016 3209 D CA 0.797 54.721 54.000 -0.126 0.000 0.870 3209 D CB 0.156 40.893 40.800 -0.105 0.000 0.917 3209 D HN 0.529 nan 8.370 nan 0.000 0.524 3210 Y N 0.152 120.413 120.300 -0.065 0.000 2.480 3210 Y HA 0.214 4.744 4.550 -0.034 0.000 0.356 3210 Y C -1.640 174.111 175.900 -0.249 0.000 0.922 3210 Y CA -2.074 55.928 58.100 -0.164 0.000 1.146 3210 Y CB 0.998 39.343 38.460 -0.192 0.000 1.185 3210 Y HN -0.093 nan 8.280 nan 0.000 0.624 3211 P HA -0.234 nan 4.420 nan 0.000 0.219 3211 P C 1.159 178.492 177.300 0.056 0.000 1.146 3211 P CA 1.856 64.978 63.100 0.036 0.000 0.808 3211 P CB 0.138 31.876 31.700 0.064 0.000 0.779 3212 H N -1.077 118.044 119.070 0.084 0.000 2.495 3212 H HA 0.082 4.618 4.556 -0.034 0.000 0.287 3212 H C -0.101 175.311 175.328 0.140 0.000 1.033 3212 H CA 0.844 56.950 56.048 0.095 0.000 1.307 3212 H CB -0.319 29.493 29.762 0.084 0.000 1.401 3212 H HN 0.130 nan 8.280 nan 0.000 0.555 3213 D N 1.170 121.412 120.400 -0.263 0.000 3.036 3213 D HA 0.156 4.776 4.640 -0.033 0.000 0.244 3213 D C -2.963 173.341 176.300 0.007 0.000 1.337 3213 D CA -1.565 52.422 54.000 -0.023 0.000 0.829 3213 D CB 1.110 41.950 40.800 0.065 0.000 1.478 3213 D HN 0.098 nan 8.370 nan 0.000 0.570 3214 P HA 0.121 nan 4.420 nan 0.000 0.268 3214 P C -0.404 176.885 177.300 -0.019 0.000 1.204 3214 P CA 0.113 63.178 63.100 -0.059 0.000 0.768 3214 P CB 0.557 32.192 31.700 -0.109 0.000 0.842 3215 H N 1.383 120.343 119.070 -0.184 0.000 2.569 3215 H HA 0.370 4.906 4.556 -0.034 0.000 0.357 3215 H C 0.117 175.315 175.328 -0.217 0.000 1.153 3215 H CA -0.706 55.294 56.048 -0.081 0.000 1.193 3215 H CB 1.224 30.971 29.762 -0.024 0.000 1.602 3215 H HN 0.520 nan 8.280 nan 0.000 0.523 3216 H N 1.160 120.347 119.070 0.196 0.000 2.652 3216 H HA 0.261 4.797 4.556 -0.033 0.000 0.274 3216 H C -0.118 175.055 175.328 -0.258 0.000 1.021 3216 H CA 0.105 56.177 56.048 0.041 0.000 1.187 3216 H CB 1.325 31.099 29.762 0.018 0.000 1.505 3216 H HN 0.187 nan 8.280 nan 0.000 0.530 3217 V N 2.173 122.045 119.914 -0.069 0.000 2.483 3217 V HA 0.243 4.344 4.120 -0.033 0.000 0.297 3217 V C -0.368 175.730 176.094 0.006 0.000 1.027 3217 V CA -0.735 61.396 62.300 -0.282 0.000 0.855 3217 V CB 1.496 33.332 31.823 0.022 0.000 0.995 3217 V HN 0.045 nan 8.190 nan 0.000 0.424 3218 F N 2.155 122.165 119.950 0.100 0.000 2.411 3218 F HA 0.439 4.946 4.527 -0.034 0.000 0.324 3218 F C 1.554 177.419 175.800 0.108 0.000 1.086 3218 F CA -0.951 57.131 58.000 0.138 0.000 1.028 3218 F CB 0.952 39.984 39.000 0.053 0.000 1.284 3218 F HN 0.185 nan 8.300 nan 0.000 0.501 3219 V N 0.689 120.781 119.914 0.295 0.000 2.324 3219 V HA -0.318 3.782 4.120 -0.033 0.000 0.250 3219 V C 2.305 178.497 176.094 0.164 0.000 1.060 3219 V CA 2.517 64.935 62.300 0.197 0.000 1.042 3219 V CB -0.907 30.944 31.823 0.047 0.000 0.650 3219 V HN 0.939 nan 8.190 nan 0.000 0.450 3220 S N -0.329 115.449 115.700 0.130 0.000 2.419 3220 S HA -0.249 4.201 4.470 -0.033 0.000 0.235 3220 S C 1.517 176.093 174.600 -0.040 0.000 1.019 3220 S CA 1.598 59.832 58.200 0.058 0.000 0.982 3220 S CB -0.554 62.692 63.200 0.077 0.000 0.789 3220 S HN 0.631 nan 8.310 nan 0.000 0.490 3221 D N 0.578 120.888 120.400 -0.151 0.000 2.350 3221 D HA 0.063 4.683 4.640 -0.033 0.000 0.216 3221 D C 0.260 176.135 176.300 -0.709 0.000 0.968 3221 D CA 0.733 54.447 54.000 -0.476 0.000 0.894 3221 D CB -0.186 40.183 40.800 -0.718 0.000 0.909 3221 D HN 0.604 nan 8.370 nan 0.000 0.520 3222 F N -0.186 119.746 119.950 -0.030 0.000 2.735 3222 F HA 0.189 4.697 4.527 -0.033 0.000 0.308 3222 F C 0.162 175.923 175.800 -0.065 0.000 1.112 3222 F CA -0.369 57.601 58.000 -0.050 0.000 1.235 3222 F CB 0.970 39.938 39.000 -0.053 0.000 1.027 3222 F HN -0.352 nan 8.300 nan 0.000 0.528 3223 V N 0.917 120.847 119.914 0.028 0.000 2.495 3223 V HA 0.174 4.274 4.120 -0.033 0.000 0.298 3223 V C 0.296 176.334 176.094 -0.092 0.000 1.031 3223 V CA -0.638 61.648 62.300 -0.022 0.000 0.871 3223 V CB 1.830 33.657 31.823 0.007 0.000 0.988 3223 V HN 0.175 nan 8.190 nan 0.000 0.432 3224 D N 2.734 123.003 120.400 -0.217 0.000 2.162 3224 D HA 0.031 4.651 4.640 -0.033 0.000 0.205 3224 D C -0.049 176.234 176.300 -0.028 0.000 0.964 3224 D CA 1.613 55.450 54.000 -0.271 0.000 0.847 3224 D CB 0.593 40.819 40.800 -0.957 0.000 0.988 3224 D HN 0.390 nan 8.370 nan 0.000 0.480 3225 F N 0.854 120.704 119.950 -0.166 0.000 2.561 3225 F HA 0.213 4.718 4.527 -0.038 0.000 0.313 3225 F C -0.840 174.952 175.800 -0.014 0.000 1.126 3225 F CA -0.779 57.198 58.000 -0.038 0.000 0.918 3225 F CB 1.838 40.868 39.000 0.050 0.000 1.199 3225 F HN -0.297 nan 8.300 nan 0.000 0.444 3226 S N 6.069 121.618 115.700 -0.253 0.000 2.500 3226 S HA 0.826 5.276 4.470 -0.033 0.000 0.301 3226 S C -1.044 173.517 174.600 -0.065 0.000 1.092 3226 S CA -0.661 57.502 58.200 -0.062 0.000 1.030 3226 S CB 1.698 64.867 63.200 -0.052 0.000 1.031 3226 S HN 0.548 nan 8.310 nan 0.000 0.483 3227 I N 2.806 123.444 120.570 0.112 0.000 2.465 3227 I HA 0.379 4.529 4.170 -0.033 0.000 0.291 3227 I C -1.389 174.822 176.117 0.156 0.000 1.014 3227 I CA -0.847 60.544 61.300 0.152 0.000 1.093 3227 I CB 1.870 39.995 38.000 0.208 0.000 1.267 3227 I HN 0.817 nan 8.210 nan 0.000 0.431 3228 Y N 6.655 126.974 120.300 0.032 0.000 2.356 3228 Y HA 0.528 5.057 4.550 -0.036 0.000 0.334 3228 Y C -0.646 175.281 175.900 0.044 0.000 0.958 3228 Y CA -0.777 57.343 58.100 0.033 0.000 1.196 3228 Y CB 1.196 39.660 38.460 0.007 0.000 1.137 3228 Y HN 0.238 nan 8.280 nan 0.000 0.485 3229 V N 6.086 125.882 119.914 -0.197 0.000 2.455 3229 V HA 0.168 4.268 4.120 -0.033 0.000 0.273 3229 V C -0.312 175.733 176.094 -0.083 0.000 1.045 3229 V CA -0.173 62.094 62.300 -0.054 0.000 0.976 3229 V CB 0.915 32.730 31.823 -0.013 0.000 0.993 3229 V HN 0.710 nan 8.190 nan 0.000 0.475 3230 D N 3.128 123.615 120.400 0.146 0.000 2.342 3230 D HA 0.835 5.455 4.640 -0.033 0.000 0.243 3230 D C -0.462 175.950 176.300 0.186 0.000 1.019 3230 D CA 0.019 54.163 54.000 0.240 0.000 0.864 3230 D CB 2.104 43.093 40.800 0.315 0.000 1.315 3230 D HN 0.891 nan 8.370 nan 0.000 0.468 3231 A N 2.565 125.483 122.820 0.164 0.000 2.605 3231 A HA 0.632 4.932 4.320 -0.033 0.000 0.294 3231 A C -2.818 174.765 177.584 -0.001 0.000 1.062 3231 A CA -1.192 50.894 52.037 0.081 0.000 0.682 3231 A CB 0.902 19.968 19.000 0.110 0.000 1.278 3231 A HN 0.453 nan 8.150 nan 0.000 0.410 3232 P HA 0.171 nan 4.420 nan 0.000 0.272 3232 P C 0.715 177.916 177.300 -0.166 0.000 1.223 3232 P CA -0.189 62.852 63.100 -0.097 0.000 0.784 3232 P CB 0.711 32.335 31.700 -0.128 0.000 0.923 3233 E N 2.299 122.448 120.200 -0.084 0.000 2.118 3233 E HA -0.257 4.073 4.350 -0.033 0.000 0.195 3233 E C 1.109 177.511 176.600 -0.329 0.000 0.992 3233 E CA 1.794 58.122 56.400 -0.120 0.000 0.804 3233 E CB -0.288 29.342 29.700 -0.115 0.000 0.741 3233 E HN 0.569 nan 8.360 nan 0.000 0.458 3234 D N 0.220 120.428 120.400 -0.319 0.000 2.144 3234 D HA -0.193 4.427 4.640 -0.033 0.000 0.199 3234 D C 2.316 178.305 176.300 -0.519 0.000 0.984 3234 D CA 0.758 54.538 54.000 -0.366 0.000 0.834 3234 D CB -0.621 40.025 40.800 -0.257 0.000 0.955 3234 D HN 0.301 nan 8.370 nan 0.000 0.465 3235 L N -0.024 120.810 121.223 -0.650 0.000 2.131 3235 L HA -0.012 4.309 4.340 -0.033 0.000 0.206 3235 L C 2.864 178.795 176.870 -1.565 0.000 1.087 3235 L CA 0.325 54.490 54.840 -1.126 0.000 0.767 3235 L CB -0.275 41.043 42.059 -1.234 0.000 0.917 3235 L HN -0.023 nan 8.230 nan 0.000 0.441 3236 L N -0.444 120.128 121.223 -1.085 0.000 2.046 3236 L HA -0.264 4.056 4.340 -0.033 0.000 0.208 3236 L C 2.710 178.927 176.870 -1.089 0.000 1.077 3236 L CA 1.370 55.704 54.840 -0.844 0.000 0.747 3236 L CB -0.496 41.298 42.059 -0.442 0.000 0.896 3236 L HN 0.394 nan 8.230 nan 0.000 0.432 3237 Q N -0.317 118.731 119.800 -1.254 0.000 2.050 3237 Q HA -0.207 4.113 4.340 -0.033 0.000 0.202 3237 Q C 2.086 177.721 176.000 -0.608 0.000 0.980 3237 Q CA 2.372 57.389 55.803 -1.311 0.000 0.840 3237 Q CB -0.009 28.164 28.738 -0.941 0.000 0.898 3237 Q HN 0.433 nan 8.270 nan 0.000 0.424 3238 T N 0.178 114.429 114.554 -0.505 0.000 2.684 3238 T HA -0.176 4.154 4.350 -0.033 0.000 0.267 3238 T C 1.176 175.856 174.700 -0.033 0.000 1.036 3238 T CA 1.466 63.415 62.100 -0.252 0.000 1.148 3238 T CB -0.375 68.338 68.868 -0.258 0.000 0.863 3238 T HN 0.453 nan 8.240 nan 0.000 0.436 3239 W N 0.692 121.890 121.300 -0.171 0.000 2.358 3239 W HA 0.007 4.644 4.660 -0.039 0.000 0.303 3239 W C 2.186 178.672 176.519 -0.055 0.000 1.208 3239 W CA -0.299 57.002 57.345 -0.073 0.000 1.274 3239 W CB -1.659 27.789 29.460 -0.021 0.000 1.138 3239 W HN 0.334 nan 8.180 nan 0.000 0.515 3240 Y N 0.719 121.023 120.300 0.008 0.000 2.114 3240 Y HA -0.225 4.305 4.550 -0.034 0.000 0.284 3240 Y C 2.420 178.384 175.900 0.107 0.000 1.143 3240 Y CA 2.156 60.285 58.100 0.048 0.000 1.135 3240 Y CB -0.815 37.597 38.460 -0.081 0.000 0.980 3240 Y HN -0.193 nan 8.280 nan 0.000 0.499 3241 I N 0.398 120.987 120.570 0.032 0.000 2.163 3241 I HA -0.376 3.774 4.170 -0.033 0.000 0.243 3241 I C 1.937 178.071 176.117 0.028 0.000 1.085 3241 I CA 1.598 62.906 61.300 0.014 0.000 1.347 3241 I CB -0.567 37.444 38.000 0.018 0.000 1.044 3241 I HN 0.311 nan 8.210 nan 0.000 0.408 3242 N N 0.669 119.378 118.700 0.016 0.000 2.223 3242 N HA -0.200 4.520 4.740 -0.033 0.000 0.185 3242 N C 1.874 177.330 175.510 -0.090 0.000 1.016 3242 N CA 1.080 54.127 53.050 -0.006 0.000 0.863 3242 N CB -0.449 38.052 38.487 0.023 0.000 0.983 3242 N HN 0.371 nan 8.380 nan 0.000 0.429 3243 R N -0.180 120.247 120.500 -0.122 0.000 2.090 3243 R HA -0.057 4.263 4.340 -0.033 0.000 0.228 3243 R C 2.096 178.211 176.300 -0.308 0.000 1.110 3243 R CA 0.673 56.602 56.100 -0.285 0.000 0.973 3243 R CB -0.344 29.820 30.300 -0.226 0.000 0.869 3243 R HN 0.157 nan 8.270 nan 0.000 0.440 3244 F N 1.372 121.148 119.950 -0.291 0.000 2.095 3244 F HA -0.196 4.311 4.527 -0.034 0.000 0.298 3244 F C 1.768 177.480 175.800 -0.147 0.000 1.104 3244 F CA 1.576 59.487 58.000 -0.149 0.000 1.232 3244 F CB -0.263 38.623 39.000 -0.191 0.000 0.987 3244 F HN -0.029 nan 8.300 nan 0.000 0.475 3245 L N 0.514 121.746 121.223 0.015 0.000 2.042 3245 L HA -0.273 4.047 4.340 -0.033 0.000 0.210 3245 L C 2.657 179.368 176.870 -0.265 0.000 1.076 3245 L CA 2.000 56.793 54.840 -0.078 0.000 0.749 3245 L CB -0.940 41.133 42.059 0.023 0.000 0.893 3245 L HN 0.189 nan 8.230 nan 0.000 0.432 3246 K N 0.446 120.656 120.400 -0.316 0.000 2.063 3246 K HA -0.206 4.094 4.320 -0.033 0.000 0.208 3246 K C 2.184 178.504 176.600 -0.467 0.000 1.048 3246 K CA 1.660 57.713 56.287 -0.392 0.000 0.928 3246 K CB -0.244 31.983 32.500 -0.456 0.000 0.713 3246 K HN 0.170 nan 8.250 nan 0.000 0.442 3247 F N 0.869 120.446 119.950 -0.622 0.000 2.134 3247 F HA -0.165 4.342 4.527 -0.033 0.000 0.299 3247 F C 2.872 178.182 175.800 -0.817 0.000 1.097 3247 F CA 1.042 58.480 58.000 -0.936 0.000 1.264 3247 F CB -0.091 37.807 39.000 -1.836 0.000 1.001 3247 F HN 0.108 nan 8.300 nan 0.000 0.479 3248 R N 0.927 121.104 120.500 -0.538 0.000 2.070 3248 R HA -0.189 4.131 4.340 -0.033 0.000 0.233 3248 R C 2.009 177.972 176.300 -0.562 0.000 1.137 3248 R CA 2.024 57.920 56.100 -0.339 0.000 0.945 3248 R CB -0.342 29.793 30.300 -0.274 0.000 0.845 3248 R HN 0.282 nan 8.270 nan 0.000 0.430 3249 E N -0.827 118.929 120.200 -0.740 0.000 2.070 3249 E HA -0.172 4.158 4.350 -0.033 0.000 0.197 3249 E C 1.780 177.872 176.600 -0.845 0.000 1.004 3249 E CA 1.244 56.906 56.400 -1.231 0.000 0.805 3249 E CB -0.309 29.015 29.700 -0.626 0.000 0.744 3249 E HN 0.621 nan 8.360 nan 0.000 0.451 3250 G N 0.111 108.652 108.800 -0.432 0.000 2.653 3250 G HA2 -0.077 3.863 3.960 -0.033 0.000 0.212 3250 G HA3 -0.077 3.863 3.960 -0.033 0.000 0.212 3250 G C 1.189 176.026 174.900 -0.105 0.000 1.138 3250 G CA 0.667 45.639 45.100 -0.214 0.000 0.782 3250 G HN 0.299 nan 8.290 nan 0.000 0.535 3251 A N -0.424 122.316 122.820 -0.134 0.000 2.343 3251 A HA 0.496 4.797 4.320 -0.033 0.000 0.223 3251 A C 1.711 179.452 177.584 0.263 0.000 1.214 3251 A CA -0.384 51.711 52.037 0.097 0.000 0.900 3251 A CB -0.121 18.985 19.000 0.176 0.000 0.942 3251 A HN 0.303 nan 8.150 nan 0.000 0.507 3252 F N 1.322 121.317 119.950 0.076 0.000 2.111 3252 F HA -0.261 4.247 4.527 -0.033 0.000 0.300 3252 F C 2.470 178.363 175.800 0.156 0.000 1.088 3252 F CA 1.489 59.520 58.000 0.052 0.000 1.243 3252 F CB -0.085 38.928 39.000 0.021 0.000 0.996 3252 F HN 0.396 nan 8.300 nan 0.000 0.483 3253 T N -4.261 110.494 114.554 0.335 0.000 3.174 3253 T HA 0.086 4.416 4.350 -0.033 0.000 0.269 3253 T C -0.282 174.509 174.700 0.153 0.000 1.017 3253 T CA -0.320 61.915 62.100 0.225 0.000 0.899 3253 T CB 0.042 68.999 68.868 0.149 0.000 1.077 3253 T HN -0.052 nan 8.240 nan 0.000 0.552 3254 D N 1.708 122.222 120.400 0.190 0.000 2.432 3254 D HA 0.380 5.000 4.640 -0.033 0.000 0.265 3254 D C -2.215 174.054 176.300 -0.053 0.000 1.160 3254 D CA -2.500 51.542 54.000 0.070 0.000 0.911 3254 D CB 1.862 42.715 40.800 0.088 0.000 1.052 3254 D HN -0.035 nan 8.370 nan 0.000 0.508 3255 P HA -0.007 nan 4.420 nan 0.000 0.231 3255 P C 0.469 177.635 177.300 -0.224 0.000 1.158 3255 P CA 0.592 63.329 63.100 -0.604 0.000 0.763 3255 P CB 0.416 31.829 31.700 -0.478 0.000 0.805 3256 D N -1.698 118.645 120.400 -0.094 0.000 2.349 3256 D HA 0.024 4.644 4.640 -0.033 0.000 0.215 3256 D C 0.661 176.979 176.300 0.030 0.000 1.016 3256 D CA 0.672 54.656 54.000 -0.027 0.000 0.870 3256 D CB 0.056 40.848 40.800 -0.013 0.000 0.917 3256 D HN 0.096 nan 8.370 nan 0.000 0.524 3257 S N -0.437 115.304 115.700 0.068 0.000 2.586 3257 S HA 0.056 4.506 4.470 -0.033 0.000 0.274 3257 S C 0.882 175.585 174.600 0.172 0.000 1.281 3257 S CA -0.676 57.613 58.200 0.149 0.000 1.035 3257 S CB 0.978 64.294 63.200 0.193 0.000 0.962 3257 S HN 0.122 nan 8.310 nan 0.000 0.512 3258 Y N 4.679 125.004 120.300 0.041 0.000 2.181 3258 Y HA -0.105 4.425 4.550 -0.033 0.000 0.288 3258 Y C 1.177 176.980 175.900 -0.161 0.000 1.146 3258 Y CA 1.761 59.800 58.100 -0.102 0.000 1.164 3258 Y CB -0.461 37.890 38.460 -0.182 0.000 0.982 3258 Y HN 0.799 nan 8.280 nan 0.000 0.515 3259 F N -0.748 119.185 119.950 -0.028 0.000 2.641 3259 F HA -0.094 4.413 4.527 -0.033 0.000 0.298 3259 F C 2.312 178.088 175.800 -0.040 0.000 1.146 3259 F CA 1.459 59.436 58.000 -0.038 0.000 1.464 3259 F CB -0.653 38.349 39.000 0.002 0.000 1.101 3259 F HN 0.245 nan 8.300 nan 0.000 0.585 3260 H N 0.393 119.485 119.070 0.035 0.000 2.456 3260 H HA -0.126 4.410 4.556 -0.033 0.000 0.296 3260 H C 2.047 177.343 175.328 -0.053 0.000 1.079 3260 H CA 1.685 57.757 56.048 0.040 0.000 1.322 3260 H CB -0.138 29.639 29.762 0.025 0.000 1.388 3260 H HN 0.062 nan 8.280 nan 0.000 0.538 3261 N N -0.178 118.401 118.700 -0.203 0.000 2.289 3261 N HA -0.184 4.536 4.740 -0.033 0.000 0.184 3261 N C 0.923 176.228 175.510 -0.341 0.000 1.016 3261 N CA 1.238 54.073 53.050 -0.358 0.000 0.872 3261 N CB -0.282 37.809 38.487 -0.661 0.000 0.973 3261 N HN 0.582 nan 8.380 nan 0.000 0.433 3262 Y N 0.416 120.660 120.300 -0.093 0.000 2.546 3262 Y HA 0.186 4.717 4.550 -0.032 0.000 0.287 3262 Y C 2.148 178.082 175.900 0.056 0.000 1.158 3262 Y CA -0.004 58.112 58.100 0.026 0.000 1.307 3262 Y CB 0.157 38.680 38.460 0.105 0.000 1.036 3262 Y HN 0.030 nan 8.280 nan 0.000 0.532 3263 A N 0.254 123.136 122.820 0.103 0.000 2.119 3263 A HA -0.073 4.227 4.320 -0.033 0.000 0.216 3263 A C 1.940 179.513 177.584 -0.018 0.000 1.152 3263 A CA 0.706 52.809 52.037 0.109 0.000 0.708 3263 A CB -0.226 18.789 19.000 0.025 0.000 0.805 3263 A HN 0.340 nan 8.150 nan 0.000 0.460 3264 K N -0.418 119.958 120.400 -0.041 0.000 2.288 3264 K HA 0.142 4.442 4.320 -0.033 0.000 0.201 3264 K C 0.048 176.657 176.600 0.015 0.000 1.048 3264 K CA 0.237 56.503 56.287 -0.036 0.000 0.956 3264 K CB -0.165 32.311 32.500 -0.041 0.000 0.746 3264 K HN 0.419 nan 8.250 nan 0.000 0.461 3265 L N 1.665 122.934 121.223 0.076 0.000 2.399 3265 L HA 0.117 4.438 4.340 -0.033 0.000 0.266 3265 L C 0.873 177.799 176.870 0.093 0.000 1.114 3265 L CA -0.792 54.110 54.840 0.103 0.000 0.804 3265 L CB 0.872 43.039 42.059 0.181 0.000 1.146 3265 L HN 0.141 nan 8.230 nan 0.000 0.451 3266 T N -2.078 112.520 114.554 0.073 0.000 2.813 3266 T HA 0.054 4.385 4.350 -0.033 0.000 0.297 3266 T C 0.939 175.698 174.700 0.098 0.000 1.036 3266 T CA -0.521 61.616 62.100 0.062 0.000 1.044 3266 T CB 1.110 70.004 68.868 0.044 0.000 0.993 3266 T HN 0.678 nan 8.240 nan 0.000 0.535 3267 K N 0.341 120.798 120.400 0.095 0.000 2.063 3267 K HA -0.202 4.098 4.320 -0.033 0.000 0.208 3267 K C 2.272 178.934 176.600 0.103 0.000 1.048 3267 K CA 1.773 58.133 56.287 0.120 0.000 0.928 3267 K CB -0.186 32.376 32.500 0.102 0.000 0.713 3267 K HN 0.856 nan 8.250 nan 0.000 0.442 3268 E N 0.556 120.800 120.200 0.073 0.000 2.058 3268 E HA -0.277 4.054 4.350 -0.033 0.000 0.194 3268 E C 1.928 178.564 176.600 0.060 0.000 0.997 3268 E CA 1.711 58.145 56.400 0.056 0.000 0.801 3268 E CB -0.000 29.724 29.700 0.041 0.000 0.746 3268 E HN 0.396 nan 8.360 nan 0.000 0.450 3269 E N -0.290 119.952 120.200 0.070 0.000 2.150 3269 E HA -0.152 4.178 4.350 -0.033 0.000 0.193 3269 E C 1.858 178.513 176.600 0.092 0.000 0.985 3269 E CA 0.915 57.359 56.400 0.073 0.000 0.814 3269 E CB -0.117 29.629 29.700 0.077 0.000 0.752 3269 E HN 0.328 nan 8.360 nan 0.000 0.466 3270 A N 0.909 123.814 122.820 0.142 0.000 1.933 3270 A HA -0.157 4.143 4.320 -0.033 0.000 0.218 3270 A C 2.140 179.767 177.584 0.073 0.000 1.175 3270 A CA 1.251 53.416 52.037 0.213 0.000 0.628 3270 A CB -0.551 18.655 19.000 0.344 0.000 0.814 3270 A HN 0.353 nan 8.150 nan 0.000 0.444 3271 I N -1.084 119.525 120.570 0.066 0.000 2.315 3271 I HA -0.215 3.935 4.170 -0.033 0.000 0.248 3271 I C 2.528 178.612 176.117 -0.055 0.000 1.117 3271 I CA 1.542 62.841 61.300 -0.001 0.000 1.404 3271 I CB -0.217 37.803 38.000 0.034 0.000 1.071 3271 I HN 0.292 nan 8.210 nan 0.000 0.419 3272 K N 0.300 120.690 120.400 -0.017 0.000 2.097 3272 K HA -0.123 4.177 4.320 -0.033 0.000 0.205 3272 K C 2.045 178.625 176.600 -0.033 0.000 1.050 3272 K CA 1.556 57.837 56.287 -0.010 0.000 0.938 3272 K CB 0.023 32.532 32.500 0.015 0.000 0.718 3272 K HN 0.252 nan 8.250 nan 0.000 0.442 3273 T N 0.500 115.017 114.554 -0.062 0.000 2.737 3273 T HA -0.128 4.203 4.350 -0.033 0.000 0.265 3273 T C 1.854 176.422 174.700 -0.220 0.000 1.038 3273 T CA 1.316 63.367 62.100 -0.082 0.000 1.144 3273 T CB -0.237 68.615 68.868 -0.026 0.000 0.866 3273 T HN 0.317 nan 8.240 nan 0.000 0.434 3274 A N 1.298 123.810 122.820 -0.514 0.000 1.933 3274 A HA -0.001 4.299 4.320 -0.033 0.000 0.218 3274 A C 2.303 179.891 177.584 0.007 0.000 1.175 3274 A CA 1.576 53.274 52.037 -0.565 0.000 0.628 3274 A CB -0.705 17.677 19.000 -1.031 0.000 0.814 3274 A HN 0.495 nan 8.150 nan 0.000 0.444 3275 M N -0.617 118.982 119.600 -0.003 0.000 2.159 3275 M HA -0.132 4.328 4.480 -0.033 0.000 0.263 3275 M C 1.948 178.327 176.300 0.132 0.000 1.063 3275 M CA 2.052 57.414 55.300 0.104 0.000 1.110 3275 M CB -0.235 32.391 32.600 0.044 0.000 1.374 3275 M HN 0.425 nan 8.290 nan 0.000 0.411 3276 T N 1.231 115.825 114.554 0.066 0.000 2.777 3276 T HA -0.066 4.264 4.350 -0.033 0.000 0.266 3276 T C 1.713 176.451 174.700 0.064 0.000 1.040 3276 T CA 1.156 63.294 62.100 0.064 0.000 1.141 3276 T CB -0.291 68.605 68.868 0.046 0.000 0.868 3276 T HN 0.373 nan 8.240 nan 0.000 0.444 3277 L N 0.007 121.275 121.223 0.075 0.000 2.046 3277 L HA -0.096 4.224 4.340 -0.033 0.000 0.208 3277 L C 2.538 179.392 176.870 -0.027 0.000 1.077 3277 L CA 1.356 56.248 54.840 0.086 0.000 0.747 3277 L CB -0.484 41.696 42.059 0.203 0.000 0.896 3277 L HN 0.501 nan 8.230 nan 0.000 0.432 3278 W N 1.752 122.924 121.300 -0.212 0.000 2.354 3278 W HA -0.222 4.417 4.660 -0.035 0.000 0.315 3278 W C 2.296 178.796 176.519 -0.031 0.000 1.206 3278 W CA 1.588 58.734 57.345 -0.331 0.000 1.290 3278 W CB -0.093 29.174 29.460 -0.322 0.000 1.152 3278 W HN 0.070 nan 8.180 nan 0.000 0.489 3279 K N 0.155 120.481 120.400 -0.124 0.000 2.057 3279 K HA -0.166 4.134 4.320 -0.033 0.000 0.206 3279 K C 1.878 178.505 176.600 0.044 0.000 1.050 3279 K CA 1.877 58.181 56.287 0.029 0.000 0.935 3279 K CB -0.331 32.281 32.500 0.187 0.000 0.715 3279 K HN 0.214 nan 8.250 nan 0.000 0.439 3280 E N -0.011 120.192 120.200 0.006 0.000 2.299 3280 E HA -0.014 4.317 4.350 -0.033 0.000 0.193 3280 E C 1.702 178.298 176.600 -0.006 0.000 0.998 3280 E CA 0.662 57.063 56.400 0.002 0.000 0.851 3280 E CB 0.275 29.983 29.700 0.013 0.000 0.795 3280 E HN 0.288 nan 8.360 nan 0.000 0.492 3281 I N 0.223 120.780 120.570 -0.022 0.000 3.523 3281 I HA -0.043 4.107 4.170 -0.033 0.000 0.244 3281 I C 1.759 177.896 176.117 0.034 0.000 1.110 3281 I CA -0.067 61.286 61.300 0.089 0.000 1.517 3281 I CB -0.096 37.971 38.000 0.112 0.000 1.505 3281 I HN -0.084 nan 8.210 nan 0.000 0.460 3282 N N 0.615 119.186 118.700 -0.215 0.000 2.142 3282 N HA -0.217 4.503 4.740 -0.033 0.000 0.186 3282 N C 1.564 176.699 175.510 -0.625 0.000 1.023 3282 N CA 1.399 54.213 53.050 -0.394 0.000 0.852 3282 N CB -0.340 37.880 38.487 -0.444 0.000 0.998 3282 N HN 0.427 nan 8.380 nan 0.000 0.424 3283 W N 1.916 122.490 121.300 -1.210 0.000 2.418 3283 W HA 0.040 4.678 4.660 -0.036 0.000 0.292 3283 W C 2.037 178.298 176.519 -0.430 0.000 1.213 3283 W CA 0.285 57.053 57.345 -0.962 0.000 1.283 3283 W CB -0.701 28.152 29.460 -1.012 0.000 1.119 3283 W HN -0.006 nan 8.180 nan 0.000 0.542 3284 L N 1.746 122.739 121.223 -0.384 0.000 2.046 3284 L HA -0.204 4.116 4.340 -0.033 0.000 0.208 3284 L C 2.206 178.881 176.870 -0.326 0.000 1.077 3284 L CA 2.513 57.139 54.840 -0.357 0.000 0.747 3284 L CB -1.360 40.654 42.059 -0.075 0.000 0.896 3284 L HN 0.023 nan 8.230 nan 0.000 0.432 3285 N N -0.533 117.920 118.700 -0.411 0.000 2.166 3285 N HA -0.210 4.511 4.740 -0.033 0.000 0.186 3285 N C 1.824 177.080 175.510 -0.424 0.000 1.019 3285 N CA 1.634 54.214 53.050 -0.783 0.000 0.856 3285 N CB -0.346 37.560 38.487 -0.968 0.000 0.993 3285 N HN 0.379 nan 8.380 nan 0.000 0.426 3286 L N 1.026 122.081 121.223 -0.280 0.000 1.994 3286 L HA -0.078 4.243 4.340 -0.033 0.000 0.208 3286 L C 1.922 178.718 176.870 -0.123 0.000 1.071 3286 L CA 1.865 56.640 54.840 -0.109 0.000 0.745 3286 L CB -0.684 41.407 42.059 0.055 0.000 0.892 3286 L HN 0.038 nan 8.230 nan 0.000 0.431 3287 K N -0.906 119.351 120.400 -0.238 0.000 2.057 3287 K HA -0.141 4.159 4.320 -0.033 0.000 0.206 3287 K C 2.103 178.588 176.600 -0.191 0.000 1.050 3287 K CA 1.940 58.086 56.287 -0.234 0.000 0.935 3287 K CB -0.181 32.070 32.500 -0.416 0.000 0.715 3287 K HN 0.521 nan 8.250 nan 0.000 0.439 3288 Q N -0.289 119.381 119.800 -0.216 0.000 2.212 3288 Q HA 0.040 4.361 4.340 -0.033 0.000 0.199 3288 Q C 1.132 177.041 176.000 -0.152 0.000 0.950 3288 Q CA 0.789 56.494 55.803 -0.163 0.000 0.863 3288 Q CB 0.316 28.977 28.738 -0.129 0.000 0.944 3288 Q HN 0.328 nan 8.270 nan 0.000 0.465 3289 N N -0.725 117.861 118.700 -0.190 0.000 2.380 3289 N HA 0.165 4.885 4.740 -0.033 0.000 0.227 3289 N C 1.575 177.025 175.510 -0.100 0.000 1.139 3289 N CA 0.304 53.257 53.050 -0.162 0.000 0.843 3289 N CB 0.772 39.122 38.487 -0.228 0.000 1.327 3289 N HN 0.129 nan 8.380 nan 0.000 0.470 3290 I N 0.709 121.234 120.570 -0.076 0.000 2.499 3290 I HA -0.048 4.103 4.170 -0.033 0.000 0.243 3290 I C 2.127 178.314 176.117 0.116 0.000 1.085 3290 I CA 0.334 61.658 61.300 0.039 0.000 1.422 3290 I CB -0.106 37.929 38.000 0.058 0.000 1.165 3290 I HN -0.075 nan 8.210 nan 0.000 0.440 3291 L N 2.470 123.747 121.223 0.088 0.000 2.081 3291 L HA -0.119 4.201 4.340 -0.033 0.000 0.212 3291 L C -0.630 176.191 176.870 -0.082 0.000 1.080 3291 L CA 2.385 57.255 54.840 0.050 0.000 0.754 3291 L CB -1.617 40.469 42.059 0.044 0.000 0.893 3291 L HN 0.073 nan 8.230 nan 0.000 0.433 3292 P HA -0.086 nan 4.420 nan 0.000 0.225 3292 P C 1.320 178.558 177.300 -0.104 0.000 1.148 3292 P CA 1.642 64.688 63.100 -0.089 0.000 0.779 3292 P CB -0.278 31.375 31.700 -0.078 0.000 0.780 3293 T N -4.250 110.249 114.554 -0.092 0.000 3.100 3293 T HA 0.074 4.404 4.350 -0.033 0.000 0.253 3293 T C 1.790 176.395 174.700 -0.159 0.000 1.118 3293 T CA -0.127 61.925 62.100 -0.080 0.000 1.058 3293 T CB -0.426 68.438 68.868 -0.006 0.000 0.953 3293 T HN -0.017 nan 8.240 nan 0.000 0.515 3294 R N 1.332 121.597 120.500 -0.392 0.000 2.103 3294 R HA -0.140 4.180 4.340 -0.033 0.000 0.242 3294 R C 1.570 177.672 176.300 -0.330 0.000 1.142 3294 R CA 1.844 57.489 56.100 -0.758 0.000 0.960 3294 R CB -0.226 29.436 30.300 -1.062 0.000 0.858 3294 R HN 0.324 nan 8.270 nan 0.000 0.439 3295 E N -0.165 119.932 120.200 -0.172 0.000 2.516 3295 E HA -0.052 4.278 4.350 -0.033 0.000 0.199 3295 E C 1.206 177.836 176.600 0.049 0.000 1.069 3295 E CA 0.502 56.906 56.400 0.006 0.000 0.876 3295 E CB 0.123 29.836 29.700 0.022 0.000 0.843 3295 E HN 0.301 nan 8.360 nan 0.000 0.530 3296 R N -0.130 120.364 120.500 -0.012 0.000 2.300 3296 R HA 0.309 4.630 4.340 -0.033 0.000 0.199 3296 R C 0.433 176.733 176.300 -0.000 0.000 0.920 3296 R CA 0.155 56.250 56.100 -0.008 0.000 1.046 3296 R CB 0.483 30.771 30.300 -0.021 0.000 0.984 3296 R HN -0.002 nan 8.270 nan 0.000 0.493 3297 A N 0.454 123.293 122.820 0.031 0.000 2.351 3297 A HA 0.224 4.524 4.320 -0.033 0.000 0.257 3297 A C 0.997 178.572 177.584 -0.015 0.000 1.087 3297 A CA -0.320 51.728 52.037 0.018 0.000 0.798 3297 A CB 0.813 19.865 19.000 0.086 0.000 1.033 3297 A HN 0.117 nan 8.150 nan 0.000 0.488 3298 S N 0.090 115.648 115.700 -0.238 0.000 2.387 3298 S HA 0.052 4.502 4.470 -0.033 0.000 0.226 3298 S C 0.529 175.001 174.600 -0.213 0.000 1.026 3298 S CA 1.061 58.993 58.200 -0.447 0.000 0.972 3298 S CB -0.318 62.101 63.200 -1.301 0.000 0.814 3298 S HN 0.638 nan 8.310 nan 0.000 0.477 3299 L N 0.729 121.873 121.223 -0.131 0.000 2.455 3299 L HA 0.565 4.885 4.340 -0.033 0.000 0.264 3299 L C -1.964 174.951 176.870 0.074 0.000 0.968 3299 L CA -0.677 54.208 54.840 0.076 0.000 0.827 3299 L CB 1.657 43.838 42.059 0.203 0.000 1.317 3299 L HN 0.027 nan 8.230 nan 0.000 0.407 3300 I N 5.368 125.944 120.570 0.010 0.000 2.355 3300 I HA 0.288 4.438 4.170 -0.033 0.000 0.288 3300 I C -0.910 175.192 176.117 -0.025 0.000 0.999 3300 I CA -0.576 60.724 61.300 -0.000 0.000 1.163 3300 I CB 1.801 39.711 38.000 -0.149 0.000 1.316 3300 I HN 0.406 nan 8.210 nan 0.000 0.454 3301 L N 7.101 128.338 121.223 0.024 0.000 2.272 3301 L HA 0.401 4.722 4.340 -0.033 0.000 0.284 3301 L C -0.076 176.809 176.870 0.026 0.000 1.045 3301 L CA 0.273 55.093 54.840 -0.033 0.000 0.842 3301 L CB 0.952 43.005 42.059 -0.010 0.000 1.224 3301 L HN 0.495 nan 8.230 nan 0.000 0.430 3302 T N 4.705 119.259 114.554 -0.000 0.000 2.771 3302 T HA 0.410 4.740 4.350 -0.033 0.000 0.291 3302 T C -0.042 174.696 174.700 0.063 0.000 0.954 3302 T CA -0.463 61.664 62.100 0.046 0.000 1.045 3302 T CB 0.658 69.538 68.868 0.021 0.000 0.917 3302 T HN 0.453 nan 8.240 nan 0.000 0.484 3303 K N 1.639 122.118 120.400 0.130 0.000 2.185 3303 K HA 0.752 5.052 4.320 -0.033 0.000 0.240 3303 K C 0.186 176.898 176.600 0.188 0.000 0.983 3303 K CA -0.832 55.564 56.287 0.181 0.000 0.873 3303 K CB 1.621 34.297 32.500 0.292 0.000 1.118 3303 K HN 0.713 nan 8.250 nan 0.000 0.441 3304 S N -0.435 115.379 115.700 0.190 0.000 2.998 3304 S HA 0.662 5.112 4.470 -0.033 0.000 0.323 3304 S C -0.554 174.170 174.600 0.207 0.000 1.141 3304 S CA -1.026 57.258 58.200 0.141 0.000 0.873 3304 S CB 0.416 63.662 63.200 0.076 0.000 1.315 3304 S HN 0.655 nan 8.310 nan 0.000 0.637 3305 A N 1.345 124.240 122.820 0.125 0.000 2.587 3305 A HA 0.312 4.613 4.320 -0.033 0.000 0.235 3305 A C 0.750 178.420 177.584 0.143 0.000 1.044 3305 A CA 0.494 52.614 52.037 0.139 0.000 0.754 3305 A CB -1.210 17.830 19.000 0.067 0.000 0.968 3305 A HN 1.097 nan 8.150 nan 0.000 0.509 3306 N N 1.129 119.919 118.700 0.151 0.000 2.753 3306 N HA -0.219 4.501 4.740 -0.033 0.000 0.251 3306 N C 0.091 175.641 175.510 0.067 0.000 1.097 3306 N CA 1.386 54.489 53.050 0.087 0.000 0.786 3306 N CB -1.492 37.042 38.487 0.078 0.000 1.137 3306 N HN 1.004 nan 8.380 nan 0.000 0.566 3307 H N -3.731 115.322 119.070 -0.028 0.000 3.237 3307 H HA -0.183 4.353 4.556 -0.034 0.000 0.231 3307 H C 0.762 176.084 175.328 -0.010 0.000 1.148 3307 H CA 1.264 57.197 56.048 -0.193 0.000 1.155 3307 H CB -1.690 27.816 29.762 -0.427 0.000 1.210 3307 H HN 0.597 nan 8.280 nan 0.000 0.317 3308 A N 1.350 124.244 122.820 0.123 0.000 2.488 3308 A HA 0.425 4.725 4.320 -0.033 0.000 0.249 3308 A C 0.868 178.508 177.584 0.092 0.000 1.083 3308 A CA 0.003 52.102 52.037 0.103 0.000 0.768 3308 A CB 0.564 19.614 19.000 0.083 0.000 1.017 3308 A HN 0.130 nan 8.150 nan 0.000 0.496 3309 V N 3.141 123.089 119.914 0.058 0.000 2.555 3309 V HA 0.118 4.218 4.120 -0.033 0.000 0.286 3309 V C 1.220 177.324 176.094 0.016 0.000 1.044 3309 V CA 0.936 63.242 62.300 0.011 0.000 1.026 3309 V CB 0.813 32.578 31.823 -0.098 0.000 0.981 3309 V HN 1.136 nan 8.190 nan 0.000 0.480 3310 E N 2.918 123.130 120.200 0.019 0.000 2.485 3310 E HA 0.287 4.618 4.350 -0.033 0.000 0.213 3310 E C 0.421 177.035 176.600 0.023 0.000 0.923 3310 E CA -0.234 56.185 56.400 0.031 0.000 1.054 3310 E CB 1.044 30.767 29.700 0.039 0.000 1.077 3310 E HN 0.701 nan 8.360 nan 0.000 0.509 3311 E N 0.493 120.686 120.200 -0.012 0.000 2.372 3311 E HA 0.420 4.750 4.350 -0.033 0.000 0.279 3311 E C -1.881 174.658 176.600 -0.102 0.000 0.946 3311 E CA -0.924 55.466 56.400 -0.017 0.000 0.769 3311 E CB 2.630 32.327 29.700 -0.006 0.000 1.230 3311 E HN 0.010 nan 8.360 nan 0.000 0.442 3312 V N 3.669 123.526 119.914 -0.095 0.000 2.569 3312 V HA 0.532 4.632 4.120 -0.033 0.000 0.301 3312 V C -0.571 175.537 176.094 0.023 0.000 1.044 3312 V CA -0.714 61.444 62.300 -0.237 0.000 0.874 3312 V CB 1.754 33.069 31.823 -0.846 0.000 1.002 3312 V HN 0.612 nan 8.190 nan 0.000 0.424 3313 R N 3.575 124.067 120.500 -0.014 0.000 2.437 3313 R HA 0.718 5.038 4.340 -0.033 0.000 0.310 3313 R C -1.499 174.940 176.300 0.230 0.000 0.955 3313 R CA -0.810 55.338 56.100 0.079 0.000 0.851 3313 R CB 2.282 32.462 30.300 -0.200 0.000 1.161 3313 R HN 0.535 nan 8.270 nan 0.000 0.446 3314 L N 2.661 124.143 121.223 0.432 0.000 2.362 3314 L HA 0.455 4.775 4.340 -0.033 0.000 0.275 3314 L C -0.403 176.701 176.870 0.390 0.000 0.998 3314 L CA -0.666 54.438 54.840 0.439 0.000 0.820 3314 L CB 1.421 43.771 42.059 0.485 0.000 1.270 3314 L HN 0.399 nan 8.230 nan 0.000 0.415 3315 R N 3.820 124.433 120.500 0.188 0.000 2.538 3315 R HA 0.093 4.413 4.340 -0.033 0.000 0.282 3315 R C -0.014 176.311 176.300 0.042 0.000 1.009 3315 R CA 0.193 56.220 56.100 -0.121 0.000 1.063 3315 R CB 0.090 30.267 30.300 -0.205 0.000 0.945 3315 R HN 0.685 nan 8.270 nan 0.000 0.414 3316 K N 0.000 120.390 120.400 -0.017 0.000 2.780 3316 K HA 0.000 4.300 4.320 -0.033 0.000 0.191 3316 K CA 0.000 56.315 56.287 0.046 0.000 0.838 3316 K CB 0.000 32.506 32.500 0.010 0.000 1.064 3316 K HN 0.000 nan 8.250 nan 0.000 0.543