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 1vsy_1_Q DATA FIRST_RESID 3014 DATA SEQUENCE SPEGRLYQVE YALESISHAG TAIGIMASDG IVLAAERKVT STLLEQDTST DATA SEQUENCE EKLYKLNDKI AVAVAGLTAD AEILINTARI HAQNYLKTYN EDIPVEILVR DATA SEQUENCE RLSDIKQGYT QHGGLRPFGV SFIYAGYDDR YGYQLYTSNP SGNYTGWKAI DATA SEQUENCE SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTTDS SALTYDRLEF DATA SEQUENCE ATIRKGANDG EVYQKIFKPQ EIKDILVKTG IT 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 3014 S HA 0.000 nan 4.470 nan 0.000 0.327 3014 S C 0.000 174.641 174.600 0.069 0.000 1.055 3014 S CA 0.000 58.267 58.200 0.112 0.000 1.107 3014 S CB 0.000 63.215 63.200 0.025 0.000 0.593 3015 P HA -0.239 nan 4.420 nan 0.000 0.224 3015 P C 0.769 178.105 177.300 0.060 0.000 1.130 3015 P CA 1.887 65.068 63.100 0.134 0.000 0.976 3015 P CB 0.118 31.965 31.700 0.245 0.000 0.781 3016 E N -2.903 117.312 120.200 0.026 0.000 2.501 3016 E HA 0.401 4.751 4.350 -0.000 0.000 0.200 3016 E C 0.705 177.287 176.600 -0.029 0.000 1.016 3016 E CA 0.419 56.820 56.400 0.003 0.000 0.921 3016 E CB 0.212 29.918 29.700 0.010 0.000 1.034 3016 E HN 0.292 nan 8.360 nan 0.000 0.468 3017 G N 1.822 110.593 108.800 -0.049 0.000 2.226 3017 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.176 3017 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.176 3017 G C -0.258 174.575 174.900 -0.113 0.000 1.042 3017 G CA -0.625 44.439 45.100 -0.060 0.000 0.732 3017 G HN 0.067 nan 8.290 nan 0.000 0.494 3018 R N -0.273 120.106 120.500 -0.202 0.000 2.589 3018 R HA 0.615 4.955 4.340 -0.000 0.000 0.293 3018 R C 0.799 176.882 176.300 -0.361 0.000 0.963 3018 R CA -0.959 54.921 56.100 -0.366 0.000 0.905 3018 R CB 1.121 30.992 30.300 -0.715 0.000 1.144 3018 R HN 0.388 nan 8.270 nan 0.000 0.459 3019 L N 0.990 122.058 121.223 -0.258 0.000 2.397 3019 L HA 0.335 4.675 4.340 -0.000 0.000 0.263 3019 L C 0.051 176.882 176.870 -0.065 0.000 1.136 3019 L CA -0.639 54.132 54.840 -0.116 0.000 1.019 3019 L CB -0.140 41.897 42.059 -0.037 0.000 1.352 3019 L HN 0.608 nan 8.230 nan 0.000 0.420 3020 Y N 0.844 121.177 120.300 0.055 0.000 2.060 3020 Y HA -0.177 4.373 4.550 -0.000 0.000 0.276 3020 Y C 2.544 178.506 175.900 0.102 0.000 1.127 3020 Y CA 1.503 59.662 58.100 0.098 0.000 1.104 3020 Y CB -0.272 38.228 38.460 0.067 0.000 0.983 3020 Y HN 0.607 nan 8.280 nan 0.000 0.483 3021 Q N -0.335 119.533 119.800 0.113 0.000 2.458 3021 Q HA -0.171 4.169 4.340 -0.000 0.000 0.215 3021 Q C 2.198 178.261 176.000 0.104 0.000 0.989 3021 Q CA 1.356 57.137 55.803 -0.038 0.000 0.895 3021 Q CB -0.337 28.358 28.738 -0.072 0.000 0.934 3021 Q HN 0.367 nan 8.270 nan 0.000 0.475 3022 V N 0.338 120.333 119.914 0.135 0.000 2.374 3022 V HA -0.176 3.944 4.120 -0.000 0.000 0.241 3022 V C 1.886 178.064 176.094 0.139 0.000 1.034 3022 V CA 1.341 63.712 62.300 0.119 0.000 1.037 3022 V CB -0.219 31.653 31.823 0.082 0.000 0.682 3022 V HN 0.308 nan 8.190 nan 0.000 0.463 3023 E N -0.703 119.590 120.200 0.155 0.000 2.130 3023 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 3023 E C 2.104 178.795 176.600 0.152 0.000 0.998 3023 E CA 1.818 58.296 56.400 0.131 0.000 0.806 3023 E CB -0.281 29.502 29.700 0.138 0.000 0.738 3023 E HN 0.637 nan 8.360 nan 0.000 0.459 3024 Y N 0.587 120.924 120.300 0.061 0.000 2.069 3024 Y HA -0.300 4.250 4.550 -0.000 0.000 0.278 3024 Y C 2.418 178.327 175.900 0.015 0.000 1.175 3024 Y CA 1.736 59.862 58.100 0.042 0.000 1.134 3024 Y CB -0.429 38.060 38.460 0.049 0.000 0.965 3024 Y HN 0.059 nan 8.280 nan 0.000 0.498 3025 A N -1.276 121.654 122.820 0.184 0.000 2.081 3025 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 3025 A C 2.161 179.767 177.584 0.037 0.000 1.158 3025 A CA 0.463 52.556 52.037 0.092 0.000 0.724 3025 A CB -0.752 18.297 19.000 0.082 0.000 0.826 3025 A HN 0.499 nan 8.150 nan 0.000 0.463 3026 L N -0.847 120.398 121.223 0.038 0.000 2.201 3026 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 3026 L C 2.317 179.159 176.870 -0.046 0.000 1.105 3026 L CA 1.595 56.437 54.840 0.002 0.000 0.775 3026 L CB -0.001 42.069 42.059 0.018 0.000 0.913 3026 L HN 0.553 nan 8.230 nan 0.000 0.440 3027 E N -1.671 118.488 120.200 -0.069 0.000 2.415 3027 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 3027 E C 2.033 178.474 176.600 -0.265 0.000 1.007 3027 E CA 0.403 56.705 56.400 -0.164 0.000 0.890 3027 E CB 0.423 30.026 29.700 -0.162 0.000 0.891 3027 E HN 0.293 nan 8.360 nan 0.000 0.496 3028 S N 0.218 115.843 115.700 -0.125 0.000 2.447 3028 S HA -0.038 4.432 4.470 -0.000 0.000 0.233 3028 S C 1.821 176.396 174.600 -0.041 0.000 1.006 3028 S CA 0.430 58.602 58.200 -0.046 0.000 0.957 3028 S CB -0.091 63.134 63.200 0.041 0.000 0.773 3028 S HN 0.302 nan 8.310 nan 0.000 0.507 3029 I N 1.693 122.220 120.570 -0.072 0.000 2.333 3029 I HA -0.092 4.078 4.170 -0.000 0.000 0.246 3029 I C 2.360 178.433 176.117 -0.073 0.000 1.106 3029 I CA 1.189 62.455 61.300 -0.057 0.000 1.411 3029 I CB -0.331 37.632 38.000 -0.063 0.000 1.082 3029 I HN 0.420 nan 8.210 nan 0.000 0.420 3030 S N -0.389 115.227 115.700 -0.140 0.000 2.584 3030 S HA -0.134 4.336 4.470 -0.000 0.000 0.240 3030 S C 1.511 176.050 174.600 -0.101 0.000 0.975 3030 S CA 0.664 58.782 58.200 -0.137 0.000 0.949 3030 S CB -0.591 62.508 63.200 -0.168 0.000 0.761 3030 S HN 0.443 nan 8.310 nan 0.000 0.536 3031 H N 2.053 121.108 119.070 -0.025 0.000 2.283 3031 H HA 0.527 5.083 4.556 -0.000 0.000 0.320 3031 H C 1.559 176.874 175.328 -0.020 0.000 1.074 3031 H CA 0.414 56.449 56.048 -0.022 0.000 1.476 3031 H CB -1.112 28.637 29.762 -0.021 0.000 1.465 3031 H HN 0.514 nan 8.280 nan 0.000 0.573 3032 A N 0.828 123.723 122.820 0.126 0.000 2.448 3032 A HA 0.428 4.748 4.320 -0.000 0.000 0.239 3032 A C 0.974 178.575 177.584 0.028 0.000 1.080 3032 A CA 0.511 52.583 52.037 0.057 0.000 0.779 3032 A CB -0.738 18.288 19.000 0.043 0.000 1.026 3032 A HN 0.708 nan 8.150 nan 0.000 0.499 3033 G N -0.342 108.470 108.800 0.019 0.000 2.909 3033 G HA2 0.101 4.061 3.960 -0.000 0.000 0.385 3033 G HA3 0.101 4.061 3.960 -0.000 0.000 0.385 3033 G C -0.030 174.869 174.900 -0.001 0.000 1.436 3033 G CA 0.258 45.363 45.100 0.009 0.000 0.949 3033 G HN 1.706 nan 8.290 nan 0.000 0.556 3034 T N 0.284 114.834 114.554 -0.006 0.000 3.483 3034 T HA 0.694 5.044 4.350 -0.000 0.000 0.329 3034 T C 0.034 174.723 174.700 -0.018 0.000 1.014 3034 T CA 0.640 62.730 62.100 -0.017 0.000 1.056 3034 T CB 1.033 69.894 68.868 -0.013 0.000 1.090 3034 T HN 1.953 nan 8.240 nan 0.000 0.460 3035 A N 3.882 126.680 122.820 -0.036 0.000 2.413 3035 A HA 1.001 5.321 4.320 -0.000 0.000 0.307 3035 A C -1.167 176.379 177.584 -0.064 0.000 1.087 3035 A CA -0.685 51.328 52.037 -0.039 0.000 0.750 3035 A CB 1.202 20.181 19.000 -0.034 0.000 1.296 3035 A HN 0.782 nan 8.150 nan 0.000 0.423 3036 I N 0.373 120.903 120.570 -0.065 0.000 2.722 3036 I HA 0.590 4.760 4.170 -0.000 0.000 0.295 3036 I C 0.096 176.159 176.117 -0.089 0.000 1.161 3036 I CA -0.585 60.667 61.300 -0.080 0.000 1.032 3036 I CB 2.718 40.688 38.000 -0.051 0.000 1.244 3036 I HN 0.825 nan 8.210 nan 0.000 0.421 3037 G N 6.340 115.087 108.800 -0.089 0.000 2.643 3037 G HA2 0.767 4.727 3.960 -0.000 0.000 0.305 3037 G HA3 0.767 4.727 3.960 -0.000 0.000 0.305 3037 G C -1.264 173.616 174.900 -0.034 0.000 1.387 3037 G CA -0.307 44.758 45.100 -0.059 0.000 0.982 3037 G HN 0.422 nan 8.290 nan 0.000 0.501 3038 I N 2.556 123.121 120.570 -0.008 0.000 2.439 3038 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 3038 I C -0.114 176.048 176.117 0.075 0.000 1.021 3038 I CA -0.640 60.689 61.300 0.048 0.000 1.091 3038 I CB 2.325 40.374 38.000 0.082 0.000 1.242 3038 I HN 0.321 nan 8.210 nan 0.000 0.439 3039 M N 6.231 125.899 119.600 0.113 0.000 2.077 3039 M HA 0.540 5.020 4.480 -0.000 0.000 0.348 3039 M C 0.051 176.448 176.300 0.162 0.000 1.252 3039 M CA -0.140 55.228 55.300 0.114 0.000 1.096 3039 M CB 0.852 33.527 32.600 0.125 0.000 1.568 3039 M HN 0.795 nan 8.290 nan 0.000 0.456 3040 A N 3.070 125.918 122.820 0.046 0.000 2.250 3040 A HA 0.416 4.736 4.320 -0.000 0.000 0.283 3040 A C 1.042 178.615 177.584 -0.017 0.000 1.206 3040 A CA 0.108 52.151 52.037 0.009 0.000 0.840 3040 A CB 0.199 19.166 19.000 -0.056 0.000 1.220 3040 A HN 0.948 nan 8.150 nan 0.000 0.505 3041 S N -0.703 114.983 115.700 -0.024 0.000 2.436 3041 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 3041 S C 0.345 174.931 174.600 -0.023 0.000 1.014 3041 S CA 1.253 59.458 58.200 0.009 0.000 0.950 3041 S CB -0.261 62.946 63.200 0.012 0.000 0.784 3041 S HN 0.774 nan 8.310 nan 0.000 0.504 3042 D N -0.365 119.955 120.400 -0.134 0.000 2.673 3042 D HA 0.518 5.158 4.640 -0.000 0.000 0.278 3042 D C 0.351 176.352 176.300 -0.499 0.000 1.393 3042 D CA -0.131 53.754 54.000 -0.191 0.000 0.805 3042 D CB 0.272 41.040 40.800 -0.053 0.000 1.110 3042 D HN 0.497 nan 8.370 nan 0.000 0.476 3043 G N -0.650 107.683 108.800 -0.778 0.000 2.356 3043 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 3043 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 3043 G C -1.853 172.758 174.900 -0.483 0.000 1.423 3043 G CA -0.912 43.742 45.100 -0.744 0.000 0.806 3043 G HN 0.095 nan 8.290 nan 0.000 0.527 3044 I N -0.654 119.779 120.570 -0.229 0.000 2.969 3044 I HA 0.652 4.822 4.170 -0.000 0.000 0.307 3044 I C -0.698 175.397 176.117 -0.036 0.000 1.149 3044 I CA -1.281 59.985 61.300 -0.057 0.000 1.008 3044 I CB 2.590 40.631 38.000 0.068 0.000 1.232 3044 I HN 0.317 nan 8.210 nan 0.000 0.435 3045 V N 5.077 124.960 119.914 -0.052 0.000 2.709 3045 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 3045 V C -0.496 175.475 176.094 -0.205 0.000 1.062 3045 V CA -0.559 61.649 62.300 -0.154 0.000 0.901 3045 V CB 2.329 34.057 31.823 -0.159 0.000 1.003 3045 V HN 0.440 nan 8.190 nan 0.000 0.425 3046 L N 3.194 124.212 121.223 -0.342 0.000 2.341 3046 L HA 1.011 5.351 4.340 -0.000 0.000 0.267 3046 L C -0.166 176.387 176.870 -0.529 0.000 1.009 3046 L CA -0.639 54.021 54.840 -0.300 0.000 0.819 3046 L CB 2.201 44.174 42.059 -0.144 0.000 1.323 3046 L HN 0.852 nan 8.230 nan 0.000 0.425 3047 A N 1.878 124.534 122.820 -0.274 0.000 2.594 3047 A HA 0.908 5.228 4.320 -0.000 0.000 0.296 3047 A C -1.641 175.936 177.584 -0.012 0.000 1.061 3047 A CA -0.155 51.802 52.037 -0.134 0.000 0.689 3047 A CB 1.946 20.926 19.000 -0.033 0.000 1.280 3047 A HN 0.856 nan 8.150 nan 0.000 0.406 3048 A N 0.833 123.684 122.820 0.051 0.000 2.594 3048 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 3048 A C -0.899 176.712 177.584 0.045 0.000 1.071 3048 A CA -0.409 51.649 52.037 0.034 0.000 0.685 3048 A CB 1.163 20.176 19.000 0.021 0.000 1.285 3048 A HN 0.784 nan 8.150 nan 0.000 0.405 3049 E N 0.676 120.892 120.200 0.026 0.000 2.277 3049 E HA 0.403 4.753 4.350 -0.000 0.000 0.274 3049 E C -0.438 176.172 176.600 0.016 0.000 1.022 3049 E CA -0.607 55.804 56.400 0.019 0.000 0.853 3049 E CB 1.130 30.836 29.700 0.009 0.000 1.086 3049 E HN 0.520 nan 8.360 nan 0.000 0.397 3050 R N 2.274 122.782 120.500 0.013 0.000 2.428 3050 R HA 0.233 4.573 4.340 -0.000 0.000 0.294 3050 R C 0.050 176.354 176.300 0.007 0.000 1.000 3050 R CA -0.572 55.535 56.100 0.012 0.000 0.960 3050 R CB 1.151 31.459 30.300 0.013 0.000 1.076 3050 R HN 0.384 nan 8.270 nan 0.000 0.475 3051 K N 0.659 121.066 120.400 0.011 0.000 2.339 3051 K HA -0.031 4.289 4.320 -0.000 0.000 0.260 3051 K C -0.038 176.563 176.600 0.001 0.000 0.989 3051 K CA -0.095 56.197 56.287 0.009 0.000 0.888 3051 K CB 0.256 32.765 32.500 0.015 0.000 0.983 3051 K HN 0.232 nan 8.250 nan 0.000 0.515 3052 V N 2.982 122.894 119.914 -0.003 0.000 2.546 3052 V HA -0.098 4.022 4.120 -0.000 0.000 0.279 3052 V C 0.164 176.254 176.094 -0.007 0.000 0.968 3052 V CA 0.796 63.091 62.300 -0.009 0.000 1.157 3052 V CB -0.928 30.887 31.823 -0.012 0.000 0.938 3052 V HN 0.656 nan 8.190 nan 0.000 0.464 3053 T N 4.561 119.109 114.554 -0.011 0.000 2.845 3053 T HA 0.341 4.691 4.350 -0.000 0.000 0.288 3053 T C 0.329 175.022 174.700 -0.012 0.000 0.980 3053 T CA -0.259 61.836 62.100 -0.010 0.000 1.071 3053 T CB 1.493 70.352 68.868 -0.014 0.000 0.941 3053 T HN 0.736 nan 8.240 nan 0.000 0.487 3054 S N 1.598 117.294 115.700 -0.007 0.000 2.646 3054 S HA 0.194 4.664 4.470 -0.000 0.000 0.276 3054 S C 1.630 176.225 174.600 -0.008 0.000 1.222 3054 S CA -0.592 57.604 58.200 -0.007 0.000 1.014 3054 S CB 0.625 63.823 63.200 -0.003 0.000 0.991 3054 S HN 0.689 nan 8.310 nan 0.000 0.533 3055 T N 3.429 117.977 114.554 -0.009 0.000 2.737 3055 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 3055 T C 1.300 175.999 174.700 -0.002 0.000 1.040 3055 T CA 1.264 63.358 62.100 -0.009 0.000 1.142 3055 T CB -0.242 68.621 68.868 -0.008 0.000 0.861 3055 T HN 0.412 nan 8.240 nan 0.000 0.456 3056 L N -0.126 121.098 121.223 0.001 0.000 2.529 3056 L HA 0.414 4.754 4.340 -0.000 0.000 0.223 3056 L C 0.639 177.514 176.870 0.009 0.000 1.113 3056 L CA 0.247 55.091 54.840 0.005 0.000 0.861 3056 L CB -0.848 41.214 42.059 0.005 0.000 1.012 3056 L HN 0.265 nan 8.230 nan 0.000 0.461 3057 L N 0.766 121.994 121.223 0.008 0.000 2.525 3057 L HA -0.053 4.287 4.340 -0.000 0.000 0.278 3057 L C 0.619 177.499 176.870 0.017 0.000 1.218 3057 L CA 0.014 54.861 54.840 0.013 0.000 0.878 3057 L CB 0.466 42.532 42.059 0.011 0.000 1.127 3057 L HN 0.085 nan 8.230 nan 0.000 0.492 3058 E N 3.496 123.709 120.200 0.022 0.000 2.104 3058 E HA -0.027 4.323 4.350 -0.000 0.000 0.278 3058 E C 0.673 177.293 176.600 0.033 0.000 1.127 3058 E CA 0.228 56.645 56.400 0.028 0.000 0.897 3058 E CB 0.781 30.497 29.700 0.028 0.000 1.043 3058 E HN 0.482 nan 8.360 nan 0.000 0.410 3059 Q N 3.542 123.366 119.800 0.041 0.000 1.927 3059 Q HA -0.193 4.147 4.340 -0.000 0.000 0.210 3059 Q C -0.084 175.949 176.000 0.055 0.000 1.001 3059 Q CA 1.618 57.452 55.803 0.053 0.000 0.862 3059 Q CB -0.147 28.639 28.738 0.080 0.000 0.934 3059 Q HN 0.584 nan 8.270 nan 0.000 0.420 3060 D N -0.098 120.339 120.400 0.060 0.000 2.359 3060 D HA 0.088 4.728 4.640 -0.000 0.000 0.250 3060 D C -0.426 175.897 176.300 0.038 0.000 1.264 3060 D CA 0.576 54.606 54.000 0.051 0.000 0.911 3060 D CB 0.467 41.296 40.800 0.049 0.000 1.056 3060 D HN 0.324 nan 8.370 nan 0.000 0.499 3061 T N 0.760 115.334 114.554 0.033 0.000 3.776 3061 T HA -0.085 4.265 4.350 -0.000 0.000 0.210 3061 T C 1.633 176.348 174.700 0.025 0.000 0.630 3061 T CA 0.316 62.434 62.100 0.030 0.000 1.026 3061 T CB -0.876 68.012 68.868 0.033 0.000 0.776 3061 T HN 0.241 nan 8.240 nan 0.000 0.330 3062 S N 1.684 117.398 115.700 0.023 0.000 2.429 3062 S HA -0.230 4.240 4.470 -0.000 0.000 0.263 3062 S C 0.771 175.352 174.600 -0.031 0.000 1.084 3062 S CA 2.618 60.826 58.200 0.013 0.000 1.284 3062 S CB -1.173 62.033 63.200 0.010 0.000 1.192 3062 S HN 1.058 nan 8.310 nan 0.000 0.436 3063 T N 1.752 116.274 114.554 -0.054 0.000 3.287 3063 T HA -0.200 4.150 4.350 -0.000 0.000 0.428 3063 T C 0.491 175.006 174.700 -0.308 0.000 0.770 3063 T CA 1.089 63.105 62.100 -0.139 0.000 2.165 3063 T CB -1.700 67.093 68.868 -0.124 0.000 1.677 3063 T HN 0.864 nan 8.240 nan 0.000 0.633 3064 E N 0.644 120.731 120.200 -0.188 0.000 2.318 3064 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 3064 E C 1.504 178.028 176.600 -0.126 0.000 0.998 3064 E CA 0.332 56.662 56.400 -0.116 0.000 0.859 3064 E CB 0.137 29.840 29.700 0.005 0.000 0.812 3064 E HN 0.592 nan 8.360 nan 0.000 0.492 3065 K N -0.037 120.265 120.400 -0.163 0.000 2.501 3065 K HA 0.261 4.581 4.320 -0.000 0.000 0.204 3065 K C -1.006 175.559 176.600 -0.059 0.000 1.067 3065 K CA -0.283 55.989 56.287 -0.025 0.000 1.060 3065 K CB 1.085 33.606 32.500 0.034 0.000 0.873 3065 K HN -0.031 nan 8.250 nan 0.000 0.540 3066 L N 1.394 122.462 121.223 -0.258 0.000 2.415 3066 L HA 0.401 4.741 4.340 -0.000 0.000 0.268 3066 L C -1.640 175.081 176.870 -0.249 0.000 0.984 3066 L CA -0.669 54.091 54.840 -0.133 0.000 0.853 3066 L CB 0.635 42.662 42.059 -0.054 0.000 1.215 3066 L HN 0.004 nan 8.230 nan 0.000 0.419 3067 Y N 2.742 123.077 120.300 0.058 0.000 2.377 3067 Y HA 0.459 5.009 4.550 -0.000 0.000 0.339 3067 Y C 0.401 176.320 175.900 0.031 0.000 1.011 3067 Y CA -0.609 57.518 58.100 0.046 0.000 1.093 3067 Y CB 1.943 40.428 38.460 0.043 0.000 1.201 3067 Y HN 0.360 nan 8.280 nan 0.000 0.455 3068 K N 3.098 123.611 120.400 0.188 0.000 2.249 3068 K HA 0.297 4.617 4.320 -0.000 0.000 0.280 3068 K C 0.091 176.750 176.600 0.098 0.000 1.033 3068 K CA -0.041 56.316 56.287 0.118 0.000 0.946 3068 K CB 0.571 33.125 32.500 0.090 0.000 1.005 3068 K HN 0.821 nan 8.250 nan 0.000 0.469 3069 L N 2.569 123.828 121.223 0.061 0.000 2.362 3069 L HA 0.115 4.455 4.340 -0.000 0.000 0.204 3069 L C 0.907 177.787 176.870 0.017 0.000 1.060 3069 L CA 0.366 55.221 54.840 0.024 0.000 0.827 3069 L CB 0.022 42.080 42.059 -0.003 0.000 1.027 3069 L HN 0.805 nan 8.230 nan 0.000 0.474 3070 N N -2.411 116.302 118.700 0.022 0.000 3.106 3070 N HA 0.038 4.778 4.740 -0.000 0.000 0.253 3070 N C -0.888 174.637 175.510 0.025 0.000 1.506 3070 N CA -0.524 52.536 53.050 0.017 0.000 0.876 3070 N CB 1.189 39.678 38.487 0.002 0.000 1.452 3070 N HN -0.273 nan 8.380 nan 0.000 0.542 3071 D N -0.180 120.230 120.400 0.017 0.000 2.384 3071 D HA -0.032 4.608 4.640 -0.000 0.000 0.222 3071 D C 0.307 176.629 176.300 0.037 0.000 0.976 3071 D CA 1.347 55.356 54.000 0.015 0.000 0.915 3071 D CB 0.022 40.818 40.800 -0.007 0.000 0.896 3071 D HN 0.439 nan 8.370 nan 0.000 0.523 3072 K N -0.803 119.626 120.400 0.049 0.000 2.520 3072 K HA 0.356 4.676 4.320 -0.000 0.000 0.206 3072 K C -0.185 176.469 176.600 0.091 0.000 1.122 3072 K CA 0.002 56.340 56.287 0.084 0.000 1.045 3072 K CB 1.637 34.180 32.500 0.071 0.000 0.932 3072 K HN -0.029 nan 8.250 nan 0.000 0.571 3073 I N 0.466 121.076 120.570 0.067 0.000 2.752 3073 I HA 0.590 4.760 4.170 -0.000 0.000 0.295 3073 I C -1.549 174.615 176.117 0.077 0.000 1.219 3073 I CA -1.113 60.227 61.300 0.067 0.000 1.030 3073 I CB 2.333 40.338 38.000 0.009 0.000 1.259 3073 I HN -0.071 nan 8.210 nan 0.000 0.423 3074 A N 4.386 127.268 122.820 0.103 0.000 2.604 3074 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 3074 A C -1.456 176.190 177.584 0.104 0.000 1.067 3074 A CA -0.629 51.467 52.037 0.098 0.000 0.683 3074 A CB 1.929 20.986 19.000 0.095 0.000 1.281 3074 A HN 0.632 nan 8.150 nan 0.000 0.407 3075 V N -1.309 118.649 119.914 0.073 0.000 2.769 3075 V HA 0.973 5.093 4.120 -0.000 0.000 0.312 3075 V C 0.168 176.313 176.094 0.085 0.000 1.061 3075 V CA -0.356 61.953 62.300 0.015 0.000 0.931 3075 V CB 1.218 32.921 31.823 -0.201 0.000 1.010 3075 V HN 2.108 nan 8.190 nan 0.000 0.433 3076 A N 3.305 126.170 122.820 0.075 0.000 2.312 3076 A HA 0.891 5.211 4.320 -0.000 0.000 0.326 3076 A C -0.408 177.295 177.584 0.199 0.000 1.172 3076 A CA -0.665 51.431 52.037 0.099 0.000 0.821 3076 A CB 1.423 20.437 19.000 0.023 0.000 1.166 3076 A HN 1.375 nan 8.150 nan 0.000 0.493 3077 V N 0.514 120.541 119.914 0.190 0.000 2.628 3077 V HA 0.774 4.894 4.120 -0.000 0.000 0.306 3077 V C 0.259 176.369 176.094 0.026 0.000 1.045 3077 V CA -0.240 62.151 62.300 0.151 0.000 0.905 3077 V CB 1.546 33.530 31.823 0.268 0.000 0.997 3077 V HN 1.296 nan 8.190 nan 0.000 0.436 3078 A N 2.808 125.589 122.820 -0.065 0.000 2.605 3078 A HA 0.947 5.267 4.320 -0.000 0.000 0.293 3078 A C 0.072 177.608 177.584 -0.081 0.000 1.216 3078 A CA 0.249 52.253 52.037 -0.055 0.000 0.742 3078 A CB 0.865 19.826 19.000 -0.064 0.000 1.170 3078 A HN 1.727 nan 8.150 nan 0.000 0.443 3079 G N 0.150 108.927 108.800 -0.039 0.000 2.333 3079 G HA2 0.497 4.457 3.960 -0.000 0.000 0.288 3079 G HA3 0.497 4.457 3.960 -0.000 0.000 0.288 3079 G C -1.594 173.309 174.900 0.006 0.000 1.286 3079 G CA -0.551 44.528 45.100 -0.035 0.000 0.865 3079 G HN 1.491 nan 8.290 nan 0.000 0.506 3080 L N 1.603 122.833 121.223 0.012 0.000 2.418 3080 L HA 0.491 4.831 4.340 -0.000 0.000 0.274 3080 L C 1.784 178.686 176.870 0.053 0.000 1.135 3080 L CA 1.170 56.028 54.840 0.030 0.000 0.870 3080 L CB 0.284 42.354 42.059 0.019 0.000 1.154 3080 L HN 0.702 nan 8.230 nan 0.000 0.462 3081 T N 4.037 118.635 114.554 0.073 0.000 2.595 3081 T HA -0.212 4.138 4.350 -0.000 0.000 0.264 3081 T C 1.701 176.455 174.700 0.091 0.000 1.058 3081 T CA 1.966 64.134 62.100 0.113 0.000 1.166 3081 T CB -0.390 68.557 68.868 0.132 0.000 0.863 3081 T HN 0.798 nan 8.240 nan 0.000 0.415 3082 A N 1.148 124.008 122.820 0.067 0.000 2.148 3082 A HA -0.202 4.117 4.320 -0.000 0.000 0.222 3082 A C 1.984 179.598 177.584 0.050 0.000 1.161 3082 A CA 2.062 54.129 52.037 0.050 0.000 0.662 3082 A CB -0.683 18.336 19.000 0.032 0.000 0.799 3082 A HN 0.448 nan 8.150 nan 0.000 0.466 3083 D N -1.119 119.319 120.400 0.063 0.000 2.216 3083 D HA 0.220 4.859 4.640 -0.000 0.000 0.208 3083 D C 2.197 178.629 176.300 0.220 0.000 0.960 3083 D CA 1.135 55.197 54.000 0.104 0.000 0.861 3083 D CB -0.118 40.724 40.800 0.070 0.000 0.985 3083 D HN 0.350 nan 8.370 nan 0.000 0.493 3084 A N 0.502 123.412 122.820 0.150 0.000 1.968 3084 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 3084 A C 1.920 179.553 177.584 0.081 0.000 1.169 3084 A CA 0.941 53.084 52.037 0.177 0.000 0.638 3084 A CB -0.374 18.735 19.000 0.181 0.000 0.812 3084 A HN 0.133 nan 8.150 nan 0.000 0.446 3085 E N -0.238 119.951 120.200 -0.019 0.000 2.153 3085 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 3085 E C 1.648 178.240 176.600 -0.013 0.000 0.988 3085 E CA 0.814 57.145 56.400 -0.114 0.000 0.811 3085 E CB -0.162 29.493 29.700 -0.075 0.000 0.746 3085 E HN 0.505 nan 8.360 nan 0.000 0.466 3086 I N 0.860 121.478 120.570 0.080 0.000 2.394 3086 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 3086 I C 2.279 178.482 176.117 0.143 0.000 1.136 3086 I CA 1.014 62.389 61.300 0.126 0.000 1.425 3086 I CB -0.726 37.379 38.000 0.175 0.000 1.079 3086 I HN 0.181 nan 8.210 nan 0.000 0.425 3087 L N 0.072 121.385 121.223 0.150 0.000 2.007 3087 L HA -0.148 4.191 4.340 -0.000 0.000 0.205 3087 L C 2.563 179.427 176.870 -0.011 0.000 1.073 3087 L CA 1.250 56.120 54.840 0.050 0.000 0.744 3087 L CB -0.249 41.826 42.059 0.027 0.000 0.898 3087 L HN 0.077 nan 8.230 nan 0.000 0.435 3088 I N 0.111 120.654 120.570 -0.045 0.000 2.151 3088 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 3088 I C 2.249 178.319 176.117 -0.078 0.000 1.080 3088 I CA 1.644 62.869 61.300 -0.126 0.000 1.339 3088 I CB -0.526 37.330 38.000 -0.241 0.000 1.039 3088 I HN 0.404 nan 8.210 nan 0.000 0.409 3089 N N 0.737 119.404 118.700 -0.055 0.000 2.091 3089 N HA -0.244 4.496 4.740 -0.000 0.000 0.193 3089 N C 1.837 177.347 175.510 0.000 0.000 1.021 3089 N CA 2.455 55.493 53.050 -0.019 0.000 0.862 3089 N CB -0.236 38.251 38.487 -0.001 0.000 1.018 3089 N HN 0.489 nan 8.380 nan 0.000 0.429 3090 T N -3.476 111.082 114.554 0.007 0.000 3.067 3090 T HA 0.249 4.599 4.350 -0.000 0.000 0.261 3090 T C 1.695 176.400 174.700 0.008 0.000 1.110 3090 T CA 0.784 62.894 62.100 0.017 0.000 1.113 3090 T CB -0.249 68.636 68.868 0.028 0.000 0.917 3090 T HN 0.211 nan 8.240 nan 0.000 0.499 3091 A N 1.613 124.419 122.820 -0.024 0.000 1.975 3091 A HA 0.265 4.585 4.320 -0.000 0.000 0.215 3091 A C 2.496 180.078 177.584 -0.003 0.000 1.170 3091 A CA 0.420 52.436 52.037 -0.035 0.000 0.656 3091 A CB -0.430 18.508 19.000 -0.104 0.000 0.821 3091 A HN 0.476 nan 8.150 nan 0.000 0.449 3092 R N -0.580 119.915 120.500 -0.009 0.000 2.189 3092 R HA 0.074 4.414 4.340 -0.000 0.000 0.223 3092 R C 1.622 177.934 176.300 0.020 0.000 1.092 3092 R CA 1.096 57.198 56.100 0.003 0.000 0.989 3092 R CB -0.259 30.043 30.300 0.003 0.000 0.876 3092 R HN 0.549 nan 8.270 nan 0.000 0.457 3093 I N -1.209 119.382 120.570 0.035 0.000 2.339 3093 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 3093 I C 2.200 178.360 176.117 0.071 0.000 1.096 3093 I CA 0.842 62.169 61.300 0.046 0.000 1.408 3093 I CB -0.165 37.863 38.000 0.048 0.000 1.092 3093 I HN 0.161 nan 8.210 nan 0.000 0.423 3094 H N 1.445 120.508 119.070 -0.011 0.000 2.319 3094 H HA -0.226 4.329 4.556 -0.000 0.000 0.297 3094 H C 2.140 177.478 175.328 0.016 0.000 1.097 3094 H CA 2.002 58.048 56.048 -0.004 0.000 1.285 3094 H CB -0.119 29.615 29.762 -0.046 0.000 1.368 3094 H HN 0.338 nan 8.280 nan 0.000 0.495 3095 A N 0.430 123.259 122.820 0.017 0.000 1.869 3095 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 3095 A C 2.274 179.859 177.584 0.003 0.000 1.203 3095 A CA 2.126 54.148 52.037 -0.025 0.000 0.638 3095 A CB -0.587 18.406 19.000 -0.013 0.000 0.831 3095 A HN 0.561 nan 8.150 nan 0.000 0.450 3096 Q N -0.328 119.477 119.800 0.008 0.000 2.291 3096 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 3096 Q C 1.560 177.562 176.000 0.003 0.000 0.970 3096 Q CA 0.977 56.787 55.803 0.011 0.000 0.876 3096 Q CB -0.450 28.293 28.738 0.009 0.000 0.935 3096 Q HN 0.675 nan 8.270 nan 0.000 0.455 3097 N N -0.141 118.551 118.700 -0.012 0.000 2.270 3097 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 3097 N C 1.457 176.956 175.510 -0.019 0.000 1.016 3097 N CA 0.659 53.691 53.050 -0.029 0.000 0.870 3097 N CB -0.172 38.296 38.487 -0.033 0.000 0.979 3097 N HN 0.305 nan 8.380 nan 0.000 0.431 3098 Y N 0.685 120.902 120.300 -0.139 0.000 2.561 3098 Y HA 0.024 4.574 4.550 -0.000 0.000 0.291 3098 Y C 1.857 177.786 175.900 0.049 0.000 1.141 3098 Y CA 0.343 58.429 58.100 -0.023 0.000 1.303 3098 Y CB 0.091 38.466 38.460 -0.142 0.000 1.015 3098 Y HN -0.085 nan 8.280 nan 0.000 0.547 3099 L N 1.018 122.292 121.223 0.085 0.000 2.051 3099 L HA -0.050 4.290 4.340 -0.000 0.000 0.202 3099 L C 2.494 179.340 176.870 -0.041 0.000 1.097 3099 L CA 1.879 56.736 54.840 0.028 0.000 0.762 3099 L CB -1.226 40.853 42.059 0.033 0.000 0.913 3099 L HN 0.143 nan 8.230 nan 0.000 0.447 3100 K N -1.470 118.904 120.400 -0.044 0.000 2.318 3100 K HA -0.238 4.082 4.320 -0.000 0.000 0.204 3100 K C 1.417 177.939 176.600 -0.130 0.000 1.044 3100 K CA 2.068 58.312 56.287 -0.070 0.000 0.932 3100 K CB -0.107 32.359 32.500 -0.056 0.000 0.734 3100 K HN 0.449 nan 8.250 nan 0.000 0.473 3101 T N -0.860 113.579 114.554 -0.191 0.000 2.988 3101 T HA 0.030 4.380 4.350 -0.000 0.000 0.240 3101 T C 0.817 175.216 174.700 -0.502 0.000 1.014 3101 T CA 0.862 62.733 62.100 -0.382 0.000 1.155 3101 T CB -0.115 68.440 68.868 -0.522 0.000 0.872 3101 T HN 0.296 nan 8.240 nan 0.000 0.440 3102 Y N 0.838 120.945 120.300 -0.321 0.000 2.467 3102 Y HA 0.429 4.979 4.550 -0.000 0.000 0.250 3102 Y C 1.212 176.983 175.900 -0.216 0.000 1.155 3102 Y CA -0.766 57.142 58.100 -0.322 0.000 1.249 3102 Y CB 0.029 38.159 38.460 -0.550 0.000 1.146 3102 Y HN 0.102 nan 8.280 nan 0.000 0.524 3103 N N 1.631 120.305 118.700 -0.044 0.000 2.693 3103 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 3103 N C -0.758 174.751 175.510 -0.002 0.000 1.119 3103 N CA 1.125 54.162 53.050 -0.023 0.000 0.717 3103 N CB -0.678 37.792 38.487 -0.028 0.000 1.071 3103 N HN 0.570 nan 8.380 nan 0.000 0.555 3104 E N -0.145 120.060 120.200 0.008 0.000 2.277 3104 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 3104 E C -0.972 175.707 176.600 0.133 0.000 0.901 3104 E CA -0.826 55.602 56.400 0.046 0.000 0.782 3104 E CB 1.163 30.886 29.700 0.037 0.000 1.228 3104 E HN 0.043 nan 8.360 nan 0.000 0.424 3105 D N 1.624 122.083 120.400 0.098 0.000 2.424 3105 D HA 0.068 4.708 4.640 -0.000 0.000 0.244 3105 D C -0.171 176.191 176.300 0.103 0.000 1.134 3105 D CA 0.095 54.149 54.000 0.089 0.000 0.881 3105 D CB 0.709 41.517 40.800 0.015 0.000 1.191 3105 D HN 0.338 nan 8.370 nan 0.000 0.445 3106 I N 3.645 124.223 120.570 0.014 0.000 2.683 3106 I HA 0.058 4.228 4.170 -0.000 0.000 0.286 3106 I C -2.170 173.725 176.117 -0.370 0.000 1.175 3106 I CA -1.124 59.932 61.300 -0.407 0.000 1.429 3106 I CB 0.704 38.441 38.000 -0.437 0.000 1.371 3106 I HN 0.117 nan 8.210 nan 0.000 0.569 3107 P HA 0.060 nan 4.420 nan 0.000 0.276 3107 P C 0.729 177.832 177.300 -0.328 0.000 1.230 3107 P CA -0.366 62.551 63.100 -0.305 0.000 0.776 3107 P CB 1.066 32.610 31.700 -0.261 0.000 0.888 3108 V N 3.059 122.812 119.914 -0.268 0.000 2.255 3108 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 3108 V C 2.295 178.039 176.094 -0.584 0.000 1.051 3108 V CA 2.259 64.349 62.300 -0.350 0.000 1.018 3108 V CB -1.172 30.523 31.823 -0.214 0.000 0.641 3108 V HN 0.700 nan 8.190 nan 0.000 0.445 3109 E N 0.075 119.917 120.200 -0.597 0.000 2.147 3109 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 3109 E C 2.071 178.294 176.600 -0.628 0.000 1.005 3109 E CA 1.863 57.802 56.400 -0.768 0.000 0.810 3109 E CB -0.197 29.218 29.700 -0.475 0.000 0.736 3109 E HN 0.657 nan 8.360 nan 0.000 0.460 3110 I N 0.719 121.022 120.570 -0.445 0.000 2.546 3110 I HA -0.191 3.979 4.170 -0.000 0.000 0.255 3110 I C 2.467 178.382 176.117 -0.335 0.000 1.163 3110 I CA 0.448 61.545 61.300 -0.339 0.000 1.457 3110 I CB -0.174 37.638 38.000 -0.314 0.000 1.092 3110 I HN 0.307 nan 8.210 nan 0.000 0.434 3111 L N 0.274 121.254 121.223 -0.405 0.000 2.095 3111 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 3111 L C 2.560 179.104 176.870 -0.543 0.000 1.080 3111 L CA 1.024 55.650 54.840 -0.356 0.000 0.759 3111 L CB 0.040 41.894 42.059 -0.342 0.000 0.914 3111 L HN -0.014 nan 8.230 nan 0.000 0.439 3112 V N 0.456 119.887 119.914 -0.805 0.000 2.233 3112 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 3112 V C 2.721 178.388 176.094 -0.712 0.000 1.050 3112 V CA 2.305 63.992 62.300 -1.021 0.000 1.010 3112 V CB -0.765 30.243 31.823 -1.358 0.000 0.637 3112 V HN 0.538 nan 8.190 nan 0.000 0.444 3113 R N 0.093 120.149 120.500 -0.741 0.000 2.117 3113 R HA -0.268 4.072 4.340 -0.000 0.000 0.243 3113 R C 2.386 178.538 176.300 -0.246 0.000 1.143 3113 R CA 2.210 58.072 56.100 -0.396 0.000 0.968 3113 R CB -0.299 29.857 30.300 -0.240 0.000 0.863 3113 R HN 0.353 nan 8.270 nan 0.000 0.444 3114 R N 0.633 120.935 120.500 -0.329 0.000 2.096 3114 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 3114 R C 2.121 178.263 176.300 -0.264 0.000 1.127 3114 R CA 1.471 57.354 56.100 -0.361 0.000 0.968 3114 R CB -0.382 29.503 30.300 -0.692 0.000 0.861 3114 R HN 0.327 nan 8.270 nan 0.000 0.440 3115 L N -0.956 120.127 121.223 -0.233 0.000 2.022 3115 L HA -0.060 4.280 4.340 -0.000 0.000 0.204 3115 L C 2.178 179.026 176.870 -0.037 0.000 1.076 3115 L CA 1.435 56.202 54.840 -0.122 0.000 0.749 3115 L CB -0.607 41.415 42.059 -0.062 0.000 0.903 3115 L HN 0.157 nan 8.230 nan 0.000 0.439 3116 S N 0.004 115.712 115.700 0.013 0.000 2.434 3116 S HA -0.249 4.221 4.470 -0.000 0.000 0.243 3116 S C 1.367 176.014 174.600 0.079 0.000 1.045 3116 S CA 1.725 59.990 58.200 0.108 0.000 1.019 3116 S CB -0.431 62.906 63.200 0.228 0.000 0.811 3116 S HN 0.427 nan 8.310 nan 0.000 0.485 3117 D N 0.807 121.219 120.400 0.021 0.000 2.289 3117 D HA 0.112 4.752 4.640 -0.000 0.000 0.207 3117 D C 1.673 177.980 176.300 0.011 0.000 0.966 3117 D CA 0.521 54.530 54.000 0.014 0.000 0.868 3117 D CB -0.122 40.664 40.800 -0.022 0.000 0.943 3117 D HN 0.465 nan 8.370 nan 0.000 0.514 3118 I N 0.061 120.635 120.570 0.006 0.000 2.703 3118 I HA -0.068 4.102 4.170 -0.000 0.000 0.259 3118 I C 2.078 178.305 176.117 0.183 0.000 1.151 3118 I CA 0.349 61.676 61.300 0.046 0.000 1.470 3118 I CB -0.089 37.933 38.000 0.036 0.000 1.112 3118 I HN -0.177 nan 8.210 nan 0.000 0.437 3119 K N 1.636 122.116 120.400 0.133 0.000 2.002 3119 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 3119 K C 2.119 178.889 176.600 0.284 0.000 1.048 3119 K CA 1.822 58.250 56.287 0.234 0.000 0.930 3119 K CB -0.488 32.081 32.500 0.114 0.000 0.714 3119 K HN 0.365 nan 8.250 nan 0.000 0.438 3120 Q N 0.795 120.696 119.800 0.168 0.000 2.500 3120 Q HA -0.051 4.289 4.340 -0.000 0.000 0.213 3120 Q C 1.616 177.682 176.000 0.110 0.000 0.974 3120 Q CA 1.648 57.531 55.803 0.134 0.000 0.918 3120 Q CB -0.553 28.240 28.738 0.091 0.000 0.980 3120 Q HN 0.276 nan 8.270 nan 0.000 0.505 3121 G N -0.690 108.161 108.800 0.084 0.000 2.443 3121 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 3121 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 3121 G C 0.599 175.435 174.900 -0.106 0.000 1.131 3121 G CA 0.638 45.702 45.100 -0.060 0.000 0.775 3121 G HN 0.495 nan 8.290 nan 0.000 0.547 3122 Y N -0.157 120.226 120.300 0.138 0.000 2.509 3122 Y HA 0.158 4.708 4.550 -0.000 0.000 0.270 3122 Y C 2.639 178.602 175.900 0.105 0.000 1.103 3122 Y CA 0.617 58.792 58.100 0.126 0.000 1.278 3122 Y CB 0.167 38.698 38.460 0.119 0.000 1.087 3122 Y HN -0.003 nan 8.280 nan 0.000 0.542 3123 T N 0.693 115.396 114.554 0.248 0.000 3.427 3123 T HA -0.113 4.237 4.350 -0.000 0.000 0.256 3123 T C 1.316 176.081 174.700 0.108 0.000 1.172 3123 T CA 1.186 63.380 62.100 0.157 0.000 1.018 3123 T CB -0.234 68.716 68.868 0.137 0.000 0.981 3123 T HN 0.496 nan 8.240 nan 0.000 0.555 3124 Q N -0.950 118.918 119.800 0.113 0.000 2.305 3124 Q HA -0.008 4.332 4.340 -0.000 0.000 0.176 3124 Q C 0.383 176.426 176.000 0.072 0.000 0.708 3124 Q CA -0.330 55.518 55.803 0.074 0.000 0.888 3124 Q CB 0.270 29.044 28.738 0.060 0.000 1.240 3124 Q HN 0.427 nan 8.270 nan 0.000 0.392 3125 H N 1.200 120.272 119.070 0.003 0.000 3.220 3125 H HA 0.207 4.763 4.556 -0.000 0.000 0.225 3125 H C 0.393 175.737 175.328 0.026 0.000 1.869 3125 H CA 0.974 57.017 56.048 -0.009 0.000 1.428 3125 H CB -0.081 29.646 29.762 -0.060 0.000 1.792 3125 H HN 0.519 nan 8.280 nan 0.000 0.595 3126 G N 1.610 110.419 108.800 0.016 0.000 3.286 3126 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.213 3126 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.213 3126 G C 1.273 176.200 174.900 0.045 0.000 1.274 3126 G CA 0.261 45.391 45.100 0.050 0.000 1.218 3126 G HN 0.585 nan 8.290 nan 0.000 0.504 3127 G N -0.647 108.215 108.800 0.103 0.000 3.126 3127 G HA2 0.470 4.430 3.960 -0.000 0.000 0.224 3127 G HA3 0.470 4.430 3.960 -0.000 0.000 0.224 3127 G C 0.170 175.174 174.900 0.173 0.000 1.142 3127 G CA -0.195 44.974 45.100 0.115 0.000 0.759 3127 G HN 0.375 nan 8.290 nan 0.000 0.550 3128 L N -0.313 121.048 121.223 0.230 0.000 2.415 3128 L HA 0.518 4.858 4.340 -0.000 0.000 0.256 3128 L C -0.365 176.593 176.870 0.145 0.000 1.010 3128 L CA -1.490 53.471 54.840 0.202 0.000 0.826 3128 L CB 2.439 44.691 42.059 0.322 0.000 1.405 3128 L HN 0.117 nan 8.230 nan 0.000 0.410 3129 R N 0.484 120.957 120.500 -0.045 0.000 2.265 3129 R HA 0.556 4.895 4.340 -0.000 0.000 0.314 3129 R C -2.573 173.534 176.300 -0.320 0.000 1.053 3129 R CA -1.549 54.471 56.100 -0.135 0.000 0.931 3129 R CB 0.035 30.248 30.300 -0.145 0.000 1.024 3129 R HN 0.164 nan 8.270 nan 0.000 0.457 3130 P HA -0.175 nan 4.420 nan 0.000 0.275 3130 P C -0.948 176.186 177.300 -0.277 0.000 1.255 3130 P CA 0.305 63.338 63.100 -0.112 0.000 0.843 3130 P CB 0.295 32.013 31.700 0.029 0.000 0.948 3131 F N -1.179 118.703 119.950 -0.112 0.000 2.421 3131 F HA 0.440 4.967 4.527 -0.000 0.000 0.337 3131 F C 1.479 177.229 175.800 -0.083 0.000 1.105 3131 F CA 0.155 58.085 58.000 -0.117 0.000 1.049 3131 F CB 1.050 40.006 39.000 -0.073 0.000 1.139 3131 F HN 0.283 nan 8.300 nan 0.000 0.479 3132 G N 1.308 110.161 108.800 0.089 0.000 2.466 3132 G HA2 0.296 4.256 3.960 -0.000 0.000 0.204 3132 G HA3 0.296 4.256 3.960 -0.000 0.000 0.204 3132 G C -0.273 174.627 174.900 0.000 0.000 1.600 3132 G CA -0.079 45.042 45.100 0.035 0.000 1.038 3132 G HN 0.740 nan 8.290 nan 0.000 0.515 3133 V N -1.249 118.616 119.914 -0.083 0.000 3.565 3133 V HA -0.085 4.035 4.120 -0.000 0.000 0.508 3133 V C 0.089 175.959 176.094 -0.373 0.000 0.682 3133 V CA 0.687 62.825 62.300 -0.269 0.000 2.059 3133 V CB -1.328 30.281 31.823 -0.357 0.000 2.484 3133 V HN 0.940 nan 8.190 nan 0.000 0.510 3134 S N 4.623 120.066 115.700 -0.429 0.000 2.538 3134 S HA 0.891 5.361 4.470 -0.000 0.000 0.288 3134 S C -0.985 173.350 174.600 -0.441 0.000 1.108 3134 S CA -0.499 57.484 58.200 -0.362 0.000 0.971 3134 S CB 1.322 64.425 63.200 -0.162 0.000 1.041 3134 S HN 0.504 nan 8.310 nan 0.000 0.483 3135 F N 2.390 122.237 119.950 -0.171 0.000 2.469 3135 F HA 0.587 5.114 4.527 -0.000 0.000 0.332 3135 F C 0.177 175.745 175.800 -0.387 0.000 1.103 3135 F CA -1.042 56.735 58.000 -0.372 0.000 0.979 3135 F CB 0.998 39.545 39.000 -0.755 0.000 1.137 3135 F HN 0.335 nan 8.300 nan 0.000 0.463 3136 I N 3.915 124.430 120.570 -0.092 0.000 2.336 3136 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 3136 I C -1.105 174.929 176.117 -0.138 0.000 0.991 3136 I CA -0.792 60.460 61.300 -0.081 0.000 1.227 3136 I CB 0.930 38.911 38.000 -0.030 0.000 1.366 3136 I HN 0.454 nan 8.210 nan 0.000 0.466 3137 Y N 4.688 125.092 120.300 0.174 0.000 2.330 3137 Y HA 0.655 5.205 4.550 -0.000 0.000 0.336 3137 Y C 0.363 176.356 175.900 0.154 0.000 1.036 3137 Y CA -0.873 57.297 58.100 0.117 0.000 1.125 3137 Y CB 1.631 40.142 38.460 0.085 0.000 1.194 3137 Y HN 0.574 nan 8.280 nan 0.000 0.469 3138 A N 2.411 125.387 122.820 0.259 0.000 2.319 3138 A HA 0.865 5.185 4.320 -0.000 0.000 0.310 3138 A C -0.147 177.571 177.584 0.222 0.000 1.152 3138 A CA -0.236 51.938 52.037 0.228 0.000 0.783 3138 A CB 0.573 19.666 19.000 0.155 0.000 1.184 3138 A HN 0.906 nan 8.150 nan 0.000 0.474 3139 G N 0.071 109.023 108.800 0.254 0.000 2.690 3139 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 3139 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 3139 G C -1.891 173.177 174.900 0.279 0.000 1.403 3139 G CA -0.455 44.772 45.100 0.212 0.000 0.864 3139 G HN 0.901 nan 8.290 nan 0.000 0.480 3140 Y N 1.288 121.622 120.300 0.057 0.000 2.391 3140 Y HA 0.566 5.116 4.550 -0.000 0.000 0.341 3140 Y C -1.256 174.607 175.900 -0.061 0.000 0.965 3140 Y CA -0.853 57.212 58.100 -0.059 0.000 1.067 3140 Y CB 2.061 40.397 38.460 -0.208 0.000 1.199 3140 Y HN 0.766 nan 8.280 nan 0.000 0.450 3141 D N 2.813 122.727 120.400 -0.810 0.000 2.756 3141 D HA 0.135 4.775 4.640 -0.000 0.000 0.226 3141 D C -0.501 175.252 176.300 -0.911 0.000 1.186 3141 D CA -0.777 52.771 54.000 -0.754 0.000 0.845 3141 D CB 1.316 41.929 40.800 -0.313 0.000 1.610 3141 D HN 0.592 nan 8.370 nan 0.000 0.465 3142 D N 0.364 120.382 120.400 -0.637 0.000 2.358 3142 D HA -0.105 4.535 4.640 -0.000 0.000 0.241 3142 D C 1.039 177.206 176.300 -0.221 0.000 1.094 3142 D CA 0.020 53.791 54.000 -0.382 0.000 0.907 3142 D CB 0.412 41.106 40.800 -0.176 0.000 0.893 3142 D HN 0.458 nan 8.370 nan 0.000 0.528 3143 R N -0.476 119.891 120.500 -0.222 0.000 2.103 3143 R HA 0.009 4.349 4.340 -0.000 0.000 0.212 3143 R C -0.034 176.056 176.300 -0.349 0.000 1.107 3143 R CA 0.312 56.265 56.100 -0.245 0.000 1.025 3143 R CB 0.368 30.552 30.300 -0.194 0.000 0.929 3143 R HN 0.065 nan 8.270 nan 0.000 0.456 3144 Y N 0.708 120.961 120.300 -0.079 0.000 2.749 3144 Y HA 0.325 4.875 4.550 -0.000 0.000 0.343 3144 Y C 0.913 176.830 175.900 0.027 0.000 1.015 3144 Y CA -0.267 57.831 58.100 -0.003 0.000 1.270 3144 Y CB 1.265 39.744 38.460 0.032 0.000 1.097 3144 Y HN 0.346 nan 8.280 nan 0.000 0.571 3145 G N 1.352 110.259 108.800 0.179 0.000 2.683 3145 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.975 3145 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.975 3145 G C -0.252 174.850 174.900 0.336 0.000 1.210 3145 G CA 0.346 45.614 45.100 0.281 0.000 0.846 3145 G HN 0.534 nan 8.290 nan 0.000 0.739 3146 Y N 1.195 121.724 120.300 0.381 0.000 2.304 3146 Y HA 0.481 5.031 4.550 -0.000 0.000 0.327 3146 Y C 1.122 177.164 175.900 0.237 0.000 1.209 3146 Y CA 0.093 58.388 58.100 0.325 0.000 1.299 3146 Y CB 0.965 39.540 38.460 0.191 0.000 1.249 3146 Y HN 0.405 nan 8.280 nan 0.000 0.519 3147 Q N 2.444 122.475 119.800 0.385 0.000 2.397 3147 Q HA 0.612 4.952 4.340 -0.000 0.000 0.275 3147 Q C -1.874 174.283 176.000 0.262 0.000 1.090 3147 Q CA -1.278 54.698 55.803 0.289 0.000 0.809 3147 Q CB 3.104 32.089 28.738 0.412 0.000 1.362 3147 Q HN 0.447 nan 8.270 nan 0.000 0.431 3148 L N 1.984 123.264 121.223 0.096 0.000 2.409 3148 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 3148 L C -1.913 174.970 176.870 0.021 0.000 0.980 3148 L CA -0.349 54.580 54.840 0.148 0.000 0.826 3148 L CB 1.359 43.503 42.059 0.142 0.000 1.268 3148 L HN 0.585 nan 8.230 nan 0.000 0.407 3149 Y N 1.770 122.275 120.300 0.342 0.000 2.633 3149 Y HA 0.796 5.346 4.550 -0.000 0.000 0.339 3149 Y C 0.202 176.407 175.900 0.509 0.000 1.045 3149 Y CA -0.654 57.712 58.100 0.444 0.000 1.098 3149 Y CB 2.656 41.336 38.460 0.368 0.000 1.296 3149 Y HN 0.465 nan 8.280 nan 0.000 0.494 3150 T N 0.472 115.458 114.554 0.721 0.000 2.916 3150 T HA 0.506 4.856 4.350 -0.000 0.000 0.305 3150 T C -1.335 173.660 174.700 0.492 0.000 1.119 3150 T CA -0.745 61.648 62.100 0.488 0.000 1.008 3150 T CB 1.309 70.465 68.868 0.479 0.000 1.129 3150 T HN 0.419 nan 8.240 nan 0.000 0.480 3151 S N 3.191 119.079 115.700 0.315 0.000 2.356 3151 S HA 0.284 4.754 4.470 -0.000 0.000 0.171 3151 S C -0.222 174.466 174.600 0.147 0.000 1.399 3151 S CA -0.861 57.534 58.200 0.325 0.000 1.225 3151 S CB -0.204 63.287 63.200 0.485 0.000 1.271 3151 S HN 0.726 nan 8.310 nan 0.000 0.427 3152 N N 2.663 121.442 118.700 0.131 0.000 2.467 3152 N HA 0.253 4.993 4.740 -0.000 0.000 0.262 3152 N C -2.566 172.989 175.510 0.076 0.000 1.234 3152 N CA -1.299 51.788 53.050 0.063 0.000 0.952 3152 N CB 0.293 38.817 38.487 0.062 0.000 1.158 3152 N HN 0.143 nan 8.380 nan 0.000 0.463 3153 P HA 0.032 nan 4.420 nan 0.000 0.247 3153 P C 1.143 178.514 177.300 0.118 0.000 1.225 3153 P CA 0.455 63.617 63.100 0.104 0.000 0.768 3153 P CB 0.163 31.934 31.700 0.118 0.000 1.020 3154 S N -0.623 115.135 115.700 0.096 0.000 2.382 3154 S HA 0.003 4.473 4.470 -0.000 0.000 0.228 3154 S C 1.749 176.408 174.600 0.097 0.000 1.027 3154 S CA 1.822 60.073 58.200 0.086 0.000 0.991 3154 S CB -0.730 62.512 63.200 0.069 0.000 0.823 3154 S HN 0.333 nan 8.310 nan 0.000 0.469 3155 G N 0.249 109.118 108.800 0.116 0.000 2.255 3155 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.196 3155 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.196 3155 G C -0.130 174.856 174.900 0.144 0.000 0.998 3155 G CA -0.252 44.924 45.100 0.126 0.000 0.656 3155 G HN 0.489 nan 8.290 nan 0.000 0.490 3156 N N 0.431 119.205 118.700 0.124 0.000 2.524 3156 N HA 0.583 5.323 4.740 -0.000 0.000 0.283 3156 N C -0.479 175.160 175.510 0.216 0.000 1.142 3156 N CA 0.304 53.409 53.050 0.091 0.000 0.984 3156 N CB 1.091 39.599 38.487 0.034 0.000 1.155 3156 N HN 0.574 nan 8.380 nan 0.000 0.467 3157 Y N -1.658 118.722 120.300 0.133 0.000 2.570 3157 Y HA 0.740 5.290 4.550 -0.000 0.000 0.345 3157 Y C -0.591 175.404 175.900 0.159 0.000 1.014 3157 Y CA -0.948 57.280 58.100 0.212 0.000 1.063 3157 Y CB 1.367 39.969 38.460 0.237 0.000 1.272 3157 Y HN 0.401 nan 8.280 nan 0.000 0.477 3158 T N -0.653 114.113 114.554 0.354 0.000 2.932 3158 T HA 0.639 4.989 4.350 -0.000 0.000 0.318 3158 T C -0.265 174.250 174.700 -0.308 0.000 1.265 3158 T CA -0.520 61.542 62.100 -0.063 0.000 1.036 3158 T CB 1.226 69.990 68.868 -0.173 0.000 1.209 3158 T HN 1.208 nan 8.240 nan 0.000 0.484 3159 G N 0.027 108.466 108.800 -0.603 0.000 2.444 3159 G HA2 0.566 4.526 3.960 -0.000 0.000 0.268 3159 G HA3 0.566 4.526 3.960 -0.000 0.000 0.268 3159 G C -1.524 172.855 174.900 -0.868 0.000 1.203 3159 G CA -0.829 43.867 45.100 -0.673 0.000 0.835 3159 G HN 0.697 nan 8.290 nan 0.000 0.543 3160 W N 0.502 121.676 121.300 -0.210 0.000 3.129 3160 W HA 0.432 5.092 4.660 -0.000 0.000 0.333 3160 W C 0.704 177.138 176.519 -0.142 0.000 1.141 3160 W CA -0.955 56.304 57.345 -0.144 0.000 1.224 3160 W CB 2.235 31.633 29.460 -0.103 0.000 1.393 3160 W HN 0.475 nan 8.180 nan 0.000 0.499 3161 K N 1.934 122.380 120.400 0.076 0.000 2.400 3161 K HA 0.485 4.805 4.320 -0.000 0.000 0.194 3161 K C 0.274 176.770 176.600 -0.175 0.000 1.033 3161 K CA 0.424 56.660 56.287 -0.084 0.000 1.021 3161 K CB 0.534 32.876 32.500 -0.265 0.000 0.808 3161 K HN 0.352 nan 8.250 nan 0.000 0.505 3162 A N 0.965 123.749 122.820 -0.060 0.000 2.596 3162 A HA 0.525 4.845 4.320 -0.000 0.000 0.305 3162 A C -1.885 175.611 177.584 -0.147 0.000 1.032 3162 A CA -0.797 51.174 52.037 -0.111 0.000 0.776 3162 A CB 0.734 19.597 19.000 -0.229 0.000 1.253 3162 A HN 0.042 nan 8.150 nan 0.000 0.402 3163 I N 0.771 121.199 120.570 -0.236 0.000 3.229 3163 I HA 0.856 5.026 4.170 -0.000 0.000 0.313 3163 I C -0.665 175.248 176.117 -0.340 0.000 1.317 3163 I CA 0.470 61.473 61.300 -0.495 0.000 0.940 3163 I CB 2.373 39.865 38.000 -0.847 0.000 1.315 3163 I HN 1.649 nan 8.210 nan 0.000 0.484 3164 S N 2.701 118.173 115.700 -0.381 0.000 2.543 3164 S HA 0.892 5.362 4.470 -0.000 0.000 0.274 3164 S C -1.452 173.018 174.600 -0.217 0.000 1.149 3164 S CA -0.576 57.484 58.200 -0.233 0.000 0.866 3164 S CB 1.169 64.268 63.200 -0.169 0.000 1.111 3164 S HN 1.152 nan 8.310 nan 0.000 0.457 3165 V N -0.788 119.038 119.914 -0.148 0.000 3.007 3165 V HA 1.051 5.171 4.120 -0.000 0.000 0.311 3165 V C 0.755 176.799 176.094 -0.085 0.000 1.120 3165 V CA 0.069 62.297 62.300 -0.120 0.000 0.980 3165 V CB 0.568 32.324 31.823 -0.113 0.000 1.033 3165 V HN 2.394 nan 8.190 nan 0.000 0.429 3166 G N 1.084 109.839 108.800 -0.075 0.000 2.500 3166 G HA2 0.419 4.379 3.960 -0.000 0.000 0.209 3166 G HA3 0.419 4.379 3.960 -0.000 0.000 0.209 3166 G C 0.087 174.960 174.900 -0.046 0.000 1.283 3166 G CA -0.036 45.032 45.100 -0.054 0.000 0.960 3166 G HN 2.250 nan 8.290 nan 0.000 0.528 3167 A N -0.389 122.418 122.820 -0.021 0.000 2.507 3167 A HA 0.510 4.830 4.320 -0.000 0.000 0.235 3167 A C 1.297 178.870 177.584 -0.018 0.000 1.070 3167 A CA 1.343 53.376 52.037 -0.007 0.000 0.768 3167 A CB -0.565 18.450 19.000 0.025 0.000 1.011 3167 A HN 1.966 nan 8.150 nan 0.000 0.502 3168 N N -0.344 118.347 118.700 -0.015 0.000 2.721 3168 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 3168 N C 0.920 176.410 175.510 -0.035 0.000 1.072 3168 N CA 0.754 53.792 53.050 -0.020 0.000 0.710 3168 N CB -0.961 37.518 38.487 -0.014 0.000 0.993 3168 N HN 0.885 nan 8.380 nan 0.000 0.547 3169 T N -1.357 113.169 114.554 -0.047 0.000 2.732 3169 T HA -0.102 4.248 4.350 -0.000 0.000 0.261 3169 T C 1.860 176.522 174.700 -0.064 0.000 1.040 3169 T CA 1.777 63.837 62.100 -0.066 0.000 1.145 3169 T CB -0.095 68.725 68.868 -0.080 0.000 0.866 3169 T HN 0.339 nan 8.240 nan 0.000 0.427 3170 S N 0.003 115.673 115.700 -0.050 0.000 2.419 3170 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 3170 S C 2.171 176.751 174.600 -0.033 0.000 1.019 3170 S CA 1.473 59.649 58.200 -0.040 0.000 0.982 3170 S CB -0.682 62.500 63.200 -0.030 0.000 0.789 3170 S HN 0.670 nan 8.310 nan 0.000 0.490 3171 A N 1.008 123.809 122.820 -0.031 0.000 1.855 3171 A HA 0.407 4.727 4.320 -0.000 0.000 0.213 3171 A C 2.447 180.015 177.584 -0.026 0.000 1.195 3171 A CA 1.368 53.391 52.037 -0.023 0.000 0.610 3171 A CB -1.356 17.633 19.000 -0.018 0.000 0.837 3171 A HN 0.685 nan 8.150 nan 0.000 0.444 3172 A N -1.152 121.647 122.820 -0.035 0.000 1.969 3172 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 3172 A C 2.061 179.619 177.584 -0.043 0.000 1.169 3172 A CA 1.985 54.001 52.037 -0.035 0.000 0.635 3172 A CB -0.489 18.485 19.000 -0.043 0.000 0.810 3172 A HN 0.466 nan 8.150 nan 0.000 0.445 3173 Q N -0.168 119.595 119.800 -0.061 0.000 2.308 3173 Q HA -0.117 4.223 4.340 -0.000 0.000 0.209 3173 Q C 1.793 177.773 176.000 -0.033 0.000 0.985 3173 Q CA 2.238 57.999 55.803 -0.070 0.000 0.881 3173 Q CB -0.709 27.978 28.738 -0.085 0.000 0.917 3173 Q HN 0.627 nan 8.270 nan 0.000 0.443 3174 T N -0.700 113.842 114.554 -0.020 0.000 2.939 3174 T HA 0.036 4.386 4.350 -0.000 0.000 0.254 3174 T C 1.434 176.137 174.700 0.006 0.000 1.041 3174 T CA 0.727 62.825 62.100 -0.004 0.000 1.142 3174 T CB -0.008 68.858 68.868 -0.003 0.000 0.874 3174 T HN 0.143 nan 8.240 nan 0.000 0.452 3175 L N 0.921 122.146 121.223 0.003 0.000 2.141 3175 L HA 0.070 4.409 4.340 -0.000 0.000 0.209 3175 L C 2.280 179.166 176.870 0.027 0.000 1.094 3175 L CA 1.129 55.977 54.840 0.013 0.000 0.763 3175 L CB -0.804 41.261 42.059 0.009 0.000 0.908 3175 L HN 0.198 nan 8.230 nan 0.000 0.437 3176 L N -0.861 120.373 121.223 0.018 0.000 2.017 3176 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 3176 L C 2.714 179.621 176.870 0.061 0.000 1.073 3176 L CA 1.365 56.225 54.840 0.034 0.000 0.745 3176 L CB -0.493 41.558 42.059 -0.013 0.000 0.894 3176 L HN 0.375 nan 8.230 nan 0.000 0.432 3177 Q N -0.418 119.402 119.800 0.033 0.000 2.297 3177 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 3177 Q C 2.167 178.213 176.000 0.077 0.000 0.981 3177 Q CA 1.540 57.372 55.803 0.048 0.000 0.876 3177 Q CB 0.074 28.831 28.738 0.031 0.000 0.921 3177 Q HN 0.501 nan 8.270 nan 0.000 0.446 3178 M N -0.538 119.102 119.600 0.066 0.000 2.276 3178 M HA -0.069 4.411 4.480 -0.000 0.000 0.262 3178 M C 0.814 177.156 176.300 0.070 0.000 1.098 3178 M CA 1.062 56.397 55.300 0.059 0.000 1.167 3178 M CB 0.437 33.059 32.600 0.038 0.000 1.337 3178 M HN 0.078 nan 8.290 nan 0.000 0.446 3179 D N -0.854 119.593 120.400 0.078 0.000 2.340 3179 D HA -0.008 4.632 4.640 -0.000 0.000 0.220 3179 D C -0.227 176.123 176.300 0.084 0.000 1.039 3179 D CA 0.277 54.316 54.000 0.064 0.000 0.866 3179 D CB 0.023 40.851 40.800 0.048 0.000 0.913 3179 D HN 0.250 nan 8.370 nan 0.000 0.523 3180 Y N 2.171 122.479 120.300 0.013 0.000 2.377 3180 Y HA 0.152 4.702 4.550 -0.000 0.000 0.330 3180 Y C 0.027 175.937 175.900 0.017 0.000 1.108 3180 Y CA 0.033 58.143 58.100 0.016 0.000 1.308 3180 Y CB 0.455 38.929 38.460 0.023 0.000 1.216 3180 Y HN -0.366 nan 8.280 nan 0.000 0.518 3181 K N 4.996 125.002 120.400 -0.656 0.000 2.422 3181 K HA 0.161 4.481 4.320 -0.000 0.000 0.251 3181 K C -0.267 175.931 176.600 -0.671 0.000 0.933 3181 K CA -0.887 55.141 56.287 -0.432 0.000 0.798 3181 K CB 1.860 34.227 32.500 -0.221 0.000 1.238 3181 K HN 0.611 nan 8.250 nan 0.000 0.428 3182 D N 1.636 121.892 120.400 -0.240 0.000 2.178 3182 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 3182 D C 0.970 177.209 176.300 -0.102 0.000 0.980 3182 D CA 1.432 55.386 54.000 -0.077 0.000 0.842 3182 D CB 0.215 41.060 40.800 0.075 0.000 0.948 3182 D HN 0.628 nan 8.370 nan 0.000 0.472 3183 D N -0.209 120.123 120.400 -0.114 0.000 2.363 3183 D HA -0.118 4.522 4.640 -0.000 0.000 0.226 3183 D C 1.127 177.367 176.300 -0.101 0.000 1.020 3183 D CA -0.159 53.795 54.000 -0.076 0.000 0.892 3183 D CB -0.289 40.478 40.800 -0.055 0.000 0.900 3183 D HN 0.202 nan 8.370 nan 0.000 0.531 3184 M N 1.047 120.538 119.600 -0.181 0.000 2.226 3184 M HA -0.096 4.384 4.480 -0.000 0.000 0.352 3184 M C 0.529 176.772 176.300 -0.095 0.000 1.226 3184 M CA 0.489 55.686 55.300 -0.171 0.000 0.943 3184 M CB 0.683 33.109 32.600 -0.290 0.000 1.805 3184 M HN -0.244 nan 8.290 nan 0.000 0.465 3185 K N 2.331 122.689 120.400 -0.070 0.000 2.583 3185 K HA 0.299 4.619 4.320 -0.000 0.000 0.266 3185 K C 0.552 177.124 176.600 -0.046 0.000 1.037 3185 K CA -0.287 55.970 56.287 -0.050 0.000 0.996 3185 K CB 0.620 33.099 32.500 -0.035 0.000 1.307 3185 K HN 0.585 nan 8.250 nan 0.000 0.502 3186 V N 0.354 120.245 119.914 -0.038 0.000 2.426 3186 V HA -0.096 4.024 4.120 -0.000 0.000 0.242 3186 V C 1.200 177.301 176.094 0.011 0.000 1.036 3186 V CA 1.782 64.066 62.300 -0.027 0.000 1.044 3186 V CB -0.573 31.230 31.823 -0.033 0.000 0.688 3186 V HN 0.697 nan 8.190 nan 0.000 0.462 3187 D N 0.453 120.863 120.400 0.016 0.000 2.178 3187 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 3187 D C 1.793 178.105 176.300 0.021 0.000 0.980 3187 D CA 1.209 55.227 54.000 0.031 0.000 0.842 3187 D CB -0.168 40.645 40.800 0.023 0.000 0.948 3187 D HN 0.352 nan 8.370 nan 0.000 0.472 3188 D N -0.084 120.316 120.400 0.000 0.000 2.178 3188 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 3188 D C 1.880 178.182 176.300 0.004 0.000 0.980 3188 D CA 0.924 54.918 54.000 -0.010 0.000 0.842 3188 D CB -0.103 40.675 40.800 -0.037 0.000 0.948 3188 D HN 0.219 nan 8.370 nan 0.000 0.472 3189 A N 0.324 123.153 122.820 0.014 0.000 2.081 3189 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 3189 A C 2.034 179.660 177.584 0.070 0.000 1.158 3189 A CA 0.066 52.128 52.037 0.041 0.000 0.724 3189 A CB -0.048 18.976 19.000 0.039 0.000 0.826 3189 A HN 0.060 nan 8.150 nan 0.000 0.463 3190 I N 0.529 121.151 120.570 0.086 0.000 2.286 3190 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 3190 I C 2.209 178.404 176.117 0.129 0.000 1.115 3190 I CA 1.374 62.774 61.300 0.166 0.000 1.392 3190 I CB -1.482 36.612 38.000 0.157 0.000 1.065 3190 I HN 0.458 nan 8.210 nan 0.000 0.418 3191 E N 0.867 121.104 120.200 0.061 0.000 2.015 3191 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 3191 E C 2.372 178.998 176.600 0.043 0.000 0.991 3191 E CA 0.751 57.170 56.400 0.031 0.000 0.802 3191 E CB -0.258 29.449 29.700 0.012 0.000 0.759 3191 E HN 0.322 nan 8.360 nan 0.000 0.447 3192 L N 0.764 122.015 121.223 0.047 0.000 2.089 3192 L HA -0.301 4.039 4.340 -0.000 0.000 0.213 3192 L C 2.343 179.249 176.870 0.061 0.000 1.079 3192 L CA 1.380 56.252 54.840 0.053 0.000 0.758 3192 L CB -0.231 41.870 42.059 0.069 0.000 0.891 3192 L HN 0.152 nan 8.230 nan 0.000 0.433 3193 A N -0.392 122.477 122.820 0.083 0.000 1.855 3193 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 3193 A C 2.106 179.749 177.584 0.097 0.000 1.191 3193 A CA 1.445 53.539 52.037 0.094 0.000 0.613 3193 A CB -0.617 18.461 19.000 0.130 0.000 0.829 3193 A HN 0.440 nan 8.150 nan 0.000 0.442 3194 L N -0.873 120.408 121.223 0.096 0.000 1.988 3194 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 3194 L C 2.650 179.528 176.870 0.015 0.000 1.071 3194 L CA 1.452 56.312 54.840 0.033 0.000 0.744 3194 L CB -0.603 41.430 42.059 -0.042 0.000 0.893 3194 L HN 0.279 nan 8.230 nan 0.000 0.433 3195 K N 0.162 120.569 120.400 0.012 0.000 2.071 3195 K HA -0.259 4.061 4.320 -0.000 0.000 0.217 3195 K C 1.931 178.537 176.600 0.010 0.000 1.054 3195 K CA 2.415 58.706 56.287 0.007 0.000 0.937 3195 K CB -0.648 31.859 32.500 0.011 0.000 0.719 3195 K HN 0.472 nan 8.250 nan 0.000 0.454 3196 T N -1.437 113.127 114.554 0.018 0.000 3.219 3196 T HA 0.076 4.426 4.350 -0.000 0.000 0.249 3196 T C 1.219 175.923 174.700 0.008 0.000 1.099 3196 T CA 0.013 62.120 62.100 0.012 0.000 0.988 3196 T CB -0.019 68.858 68.868 0.014 0.000 0.999 3196 T HN -0.017 nan 8.240 nan 0.000 0.550 3197 L N 2.143 123.373 121.223 0.012 0.000 2.728 3197 L HA 0.339 4.679 4.340 -0.000 0.000 0.235 3197 L C 2.264 179.134 176.870 -0.001 0.000 1.197 3197 L CA 0.105 54.949 54.840 0.006 0.000 0.992 3197 L CB -0.073 41.996 42.059 0.016 0.000 1.263 3197 L HN 0.446 nan 8.230 nan 0.000 0.484 3198 S N -0.458 115.241 115.700 -0.002 0.000 2.380 3198 S HA -0.232 4.238 4.470 -0.000 0.000 0.213 3198 S C 1.958 176.555 174.600 -0.006 0.000 1.037 3198 S CA 1.251 59.447 58.200 -0.006 0.000 1.034 3198 S CB -0.292 62.906 63.200 -0.004 0.000 1.022 3198 S HN 0.422 nan 8.310 nan 0.000 0.418 3199 K N 1.350 121.747 120.400 -0.005 0.000 1.972 3199 K HA -0.163 4.157 4.320 -0.000 0.000 0.227 3199 K C 1.364 177.960 176.600 -0.007 0.000 1.046 3199 K CA 2.140 58.423 56.287 -0.006 0.000 1.013 3199 K CB -1.356 31.140 32.500 -0.006 0.000 0.741 3199 K HN 0.642 nan 8.250 nan 0.000 0.446 3200 T N 0.486 115.035 114.554 -0.008 0.000 4.396 3200 T HA 0.000 4.350 4.350 -0.000 0.000 0.254 3200 T C -0.531 174.164 174.700 -0.008 0.000 0.810 3200 T CA 0.147 62.241 62.100 -0.010 0.000 1.591 3200 T CB -1.087 67.773 68.868 -0.015 0.000 1.304 3200 T HN 0.209 nan 8.240 nan 0.000 0.650 3201 T N 1.206 115.756 114.554 -0.008 0.000 2.949 3201 T HA 0.285 4.635 4.350 -0.000 0.000 0.300 3201 T C 0.008 174.702 174.700 -0.010 0.000 0.988 3201 T CA -0.841 61.254 62.100 -0.009 0.000 0.993 3201 T CB 1.774 70.636 68.868 -0.011 0.000 0.984 3201 T HN 0.070 nan 8.240 nan 0.000 0.442 3202 D N 1.356 121.751 120.400 -0.009 0.000 2.224 3202 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 3202 D C 1.179 177.471 176.300 -0.013 0.000 0.965 3202 D CA 0.820 54.815 54.000 -0.009 0.000 0.852 3202 D CB 0.206 41.002 40.800 -0.007 0.000 0.947 3202 D HN 0.473 nan 8.370 nan 0.000 0.494 3203 S N 0.550 116.240 115.700 -0.016 0.000 2.422 3203 S HA 0.143 4.613 4.470 -0.000 0.000 0.283 3203 S C 0.032 174.619 174.600 -0.021 0.000 1.163 3203 S CA -0.537 57.651 58.200 -0.020 0.000 1.054 3203 S CB 0.043 63.227 63.200 -0.025 0.000 0.967 3203 S HN -0.094 nan 8.310 nan 0.000 0.499 3204 S N 4.438 120.126 115.700 -0.020 0.000 2.555 3204 S HA 0.452 4.922 4.470 -0.000 0.000 0.293 3204 S C 0.322 174.908 174.600 -0.023 0.000 1.248 3204 S CA 0.397 58.585 58.200 -0.019 0.000 1.096 3204 S CB -0.425 62.765 63.200 -0.017 0.000 0.881 3204 S HN 1.724 nan 8.310 nan 0.000 0.498 3205 A N 2.708 125.514 122.820 -0.023 0.000 2.435 3205 A HA -0.101 4.219 4.320 -0.000 0.000 0.686 3205 A C -0.810 176.753 177.584 -0.035 0.000 0.138 3205 A CA -0.691 51.330 52.037 -0.028 0.000 0.025 3205 A CB -1.059 17.924 19.000 -0.029 0.000 3.974 3205 A HN 0.765 nan 8.150 nan 0.000 0.548 3206 L N 3.845 125.047 121.223 -0.034 0.000 2.282 3206 L HA 0.783 5.123 4.340 -0.000 0.000 0.288 3206 L C 0.890 177.730 176.870 -0.051 0.000 1.033 3206 L CA 1.073 55.889 54.840 -0.039 0.000 0.807 3206 L CB 1.614 43.654 42.059 -0.030 0.000 1.209 3206 L HN 1.207 nan 8.230 nan 0.000 0.423 3207 T N 0.698 115.206 114.554 -0.076 0.000 2.948 3207 T HA 0.256 4.606 4.350 -0.000 0.000 0.285 3207 T C 0.934 175.578 174.700 -0.092 0.000 1.019 3207 T CA -0.013 62.011 62.100 -0.127 0.000 1.013 3207 T CB 0.672 69.404 68.868 -0.227 0.000 1.117 3207 T HN 0.559 nan 8.240 nan 0.000 0.533 3208 Y N 0.386 120.665 120.300 -0.036 0.000 2.439 3208 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 3208 Y C 1.700 177.588 175.900 -0.020 0.000 1.130 3208 Y CA 1.025 59.101 58.100 -0.040 0.000 1.254 3208 Y CB -0.509 37.930 38.460 -0.035 0.000 1.000 3208 Y HN 0.624 nan 8.280 nan 0.000 0.554 3209 D N 0.407 120.653 120.400 -0.257 0.000 2.305 3209 D HA -0.083 4.557 4.640 -0.000 0.000 0.206 3209 D C 1.472 177.753 176.300 -0.032 0.000 0.974 3209 D CA 0.259 54.205 54.000 -0.090 0.000 0.871 3209 D CB -0.480 40.159 40.800 -0.268 0.000 0.947 3209 D HN 0.374 nan 8.370 nan 0.000 0.516 3210 R N 0.111 120.577 120.500 -0.055 0.000 2.319 3210 R HA 0.285 4.625 4.340 -0.000 0.000 0.204 3210 R C 0.333 176.640 176.300 0.013 0.000 0.954 3210 R CA 0.032 56.118 56.100 -0.023 0.000 1.066 3210 R CB 0.418 30.696 30.300 -0.037 0.000 0.991 3210 R HN 0.250 nan 8.270 nan 0.000 0.486 3211 L N -0.237 121.011 121.223 0.041 0.000 2.301 3211 L HA 0.463 4.803 4.340 -0.000 0.000 0.264 3211 L C -0.548 176.380 176.870 0.097 0.000 1.016 3211 L CA -0.738 54.141 54.840 0.066 0.000 0.821 3211 L CB 2.416 44.503 42.059 0.046 0.000 1.346 3211 L HN -0.060 nan 8.230 nan 0.000 0.429 3212 E N 0.543 120.822 120.200 0.131 0.000 2.335 3212 E HA 0.490 4.840 4.350 -0.000 0.000 0.280 3212 E C -2.033 174.713 176.600 0.244 0.000 0.918 3212 E CA -0.472 56.017 56.400 0.148 0.000 0.765 3212 E CB 2.570 32.315 29.700 0.075 0.000 1.218 3212 E HN 0.292 nan 8.360 nan 0.000 0.425 3213 F N 1.590 121.544 119.950 0.007 0.000 2.643 3213 F HA 0.867 5.394 4.527 -0.000 0.000 0.314 3213 F C -1.261 174.605 175.800 0.110 0.000 1.096 3213 F CA -0.199 57.756 58.000 -0.075 0.000 0.953 3213 F CB 2.285 41.041 39.000 -0.406 0.000 1.345 3213 F HN 0.534 nan 8.300 nan 0.000 0.468 3214 A N 1.095 123.838 122.820 -0.128 0.000 2.594 3214 A HA 0.703 5.023 4.320 -0.000 0.000 0.296 3214 A C -1.300 176.324 177.584 0.066 0.000 1.061 3214 A CA -0.170 51.950 52.037 0.138 0.000 0.689 3214 A CB 1.469 20.503 19.000 0.058 0.000 1.280 3214 A HN 1.010 nan 8.150 nan 0.000 0.406 3215 T N -1.023 113.677 114.554 0.242 0.000 2.916 3215 T HA 0.730 5.080 4.350 -0.000 0.000 0.305 3215 T C -0.927 173.865 174.700 0.154 0.000 1.119 3215 T CA -0.459 61.749 62.100 0.180 0.000 1.008 3215 T CB 1.085 70.125 68.868 0.288 0.000 1.129 3215 T HN 0.702 nan 8.240 nan 0.000 0.480 3216 I N 3.192 123.837 120.570 0.125 0.000 2.502 3216 I HA 0.382 4.552 4.170 -0.000 0.000 0.276 3216 I C 0.463 176.667 176.117 0.146 0.000 1.057 3216 I CA -0.875 60.530 61.300 0.175 0.000 1.163 3216 I CB 0.895 39.039 38.000 0.239 0.000 1.288 3216 I HN 0.518 nan 8.210 nan 0.000 0.479 3217 R N 3.402 123.985 120.500 0.139 0.000 2.705 3217 R HA 0.457 4.797 4.340 -0.000 0.000 0.246 3217 R C 0.129 176.513 176.300 0.140 0.000 1.142 3217 R CA -1.087 55.054 56.100 0.069 0.000 1.114 3217 R CB 1.134 31.464 30.300 0.050 0.000 1.256 3217 R HN 0.182 nan 8.270 nan 0.000 0.536 3218 K N 0.458 120.913 120.400 0.092 0.000 3.025 3218 K HA 0.098 4.418 4.320 -0.000 0.000 0.260 3218 K C -0.199 176.449 176.600 0.080 0.000 1.023 3218 K CA 0.545 56.894 56.287 0.103 0.000 1.194 3218 K CB -0.539 32.004 32.500 0.071 0.000 1.094 3218 K HN 0.821 nan 8.250 nan 0.000 0.460 3219 G N -0.590 108.282 108.800 0.120 0.000 2.731 3219 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 3219 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 3219 G C 0.282 175.136 174.900 -0.076 0.000 1.395 3219 G CA -0.538 44.650 45.100 0.146 0.000 0.870 3219 G HN 0.273 nan 8.290 nan 0.000 0.591 3220 A N 0.732 123.311 122.820 -0.401 0.000 2.276 3220 A HA 0.397 4.717 4.320 -0.000 0.000 0.212 3220 A C 1.428 178.882 177.584 -0.215 0.000 1.230 3220 A CA 1.673 53.457 52.037 -0.422 0.000 0.844 3220 A CB -0.300 18.246 19.000 -0.757 0.000 0.860 3220 A HN 0.856 nan 8.150 nan 0.000 0.486 3221 N N -2.013 116.629 118.700 -0.096 0.000 2.951 3221 N HA 0.047 4.787 4.740 -0.000 0.000 0.319 3221 N C -0.381 175.136 175.510 0.011 0.000 0.803 3221 N CA 0.374 53.409 53.050 -0.025 0.000 1.448 3221 N CB 0.525 39.021 38.487 0.014 0.000 1.136 3221 N HN 0.366 nan 8.380 nan 0.000 1.433 3222 D N -0.639 119.788 120.400 0.045 0.000 2.466 3222 D HA 0.333 4.973 4.640 -0.000 0.000 0.271 3222 D C 0.232 176.558 176.300 0.043 0.000 1.193 3222 D CA -0.571 53.456 54.000 0.044 0.000 1.103 3222 D CB 0.072 40.906 40.800 0.057 0.000 1.184 3222 D HN 0.187 nan 8.370 nan 0.000 0.593 3223 G N -0.547 108.279 108.800 0.043 0.000 3.286 3223 G HA2 0.423 4.383 3.960 -0.000 0.000 0.303 3223 G HA3 0.423 4.383 3.960 -0.000 0.000 0.303 3223 G C -0.463 174.465 174.900 0.046 0.000 0.974 3223 G CA -0.122 45.001 45.100 0.038 0.000 1.635 3223 G HN 0.307 nan 8.290 nan 0.000 0.535 3224 E N 0.292 120.525 120.200 0.055 0.000 2.151 3224 E HA 0.565 4.915 4.350 -0.000 0.000 0.197 3224 E C -1.501 175.139 176.600 0.066 0.000 1.085 3224 E CA -0.637 55.803 56.400 0.067 0.000 0.873 3224 E CB 1.780 31.535 29.700 0.091 0.000 2.021 3224 E HN 0.032 nan 8.360 nan 0.000 0.468 3225 V N 1.949 121.926 119.914 0.105 0.000 2.501 3225 V HA 0.312 4.432 4.120 -0.000 0.000 0.277 3225 V C -1.449 174.736 176.094 0.152 0.000 1.004 3225 V CA -0.533 61.840 62.300 0.123 0.000 0.862 3225 V CB 0.784 32.668 31.823 0.101 0.000 1.035 3225 V HN 0.503 nan 8.190 nan 0.000 0.448 3226 Y N 2.825 123.160 120.300 0.057 0.000 2.304 3226 Y HA 0.472 5.022 4.550 -0.000 0.000 0.327 3226 Y C 0.587 176.526 175.900 0.065 0.000 1.209 3226 Y CA 0.384 58.512 58.100 0.048 0.000 1.299 3226 Y CB 1.218 39.695 38.460 0.028 0.000 1.249 3226 Y HN 0.526 nan 8.280 nan 0.000 0.519 3227 Q N 3.185 123.073 119.800 0.146 0.000 2.365 3227 Q HA 0.415 4.755 4.340 -0.000 0.000 0.269 3227 Q C -1.476 174.597 176.000 0.122 0.000 1.061 3227 Q CA -1.046 54.836 55.803 0.132 0.000 0.816 3227 Q CB 1.654 30.445 28.738 0.088 0.000 1.325 3227 Q HN 0.621 nan 8.270 nan 0.000 0.446 3228 K N 4.500 124.969 120.400 0.115 0.000 2.740 3228 K HA 0.349 4.669 4.320 -0.000 0.000 0.246 3228 K C -1.342 175.323 176.600 0.108 0.000 1.021 3228 K CA -0.252 56.067 56.287 0.053 0.000 1.021 3228 K CB 0.772 33.254 32.500 -0.030 0.000 1.233 3228 K HN 0.621 nan 8.250 nan 0.000 0.497 3229 I N 4.614 125.244 120.570 0.100 0.000 2.379 3229 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 3229 I C -0.052 176.169 176.117 0.173 0.000 1.063 3229 I CA -0.529 60.877 61.300 0.177 0.000 1.351 3229 I CB 0.248 38.315 38.000 0.111 0.000 1.410 3229 I HN 0.377 nan 8.210 nan 0.000 0.505 3230 F N 6.446 126.464 119.950 0.114 0.000 2.538 3230 F HA 0.109 4.636 4.527 -0.000 0.000 0.371 3230 F C 0.956 176.792 175.800 0.059 0.000 1.087 3230 F CA 0.013 58.076 58.000 0.104 0.000 1.250 3230 F CB 0.174 39.270 39.000 0.161 0.000 1.110 3230 F HN 0.334 nan 8.300 nan 0.000 0.570 3231 K N 5.698 126.169 120.400 0.118 0.000 2.237 3231 K HA 0.137 4.456 4.320 -0.000 0.000 0.270 3231 K C -1.624 175.018 176.600 0.070 0.000 1.015 3231 K CA -1.316 55.012 56.287 0.068 0.000 0.949 3231 K CB 0.465 32.968 32.500 0.005 0.000 0.976 3231 K HN 0.237 nan 8.250 nan 0.000 0.472 3232 P HA -0.307 nan 4.420 nan 0.000 0.219 3232 P C 1.218 178.402 177.300 -0.193 0.000 1.161 3232 P CA 1.444 64.516 63.100 -0.047 0.000 0.909 3232 P CB 0.237 31.898 31.700 -0.064 0.000 0.793 3233 Q N 0.414 120.102 119.800 -0.187 0.000 2.096 3233 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 3233 Q C 1.930 177.870 176.000 -0.100 0.000 0.982 3233 Q CA 1.912 57.595 55.803 -0.201 0.000 0.850 3233 Q CB -0.988 27.672 28.738 -0.130 0.000 0.901 3233 Q HN 0.343 nan 8.270 nan 0.000 0.422 3234 E N -0.518 119.681 120.200 -0.002 0.000 2.265 3234 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 3234 E C 1.898 178.599 176.600 0.168 0.000 0.996 3234 E CA 1.034 57.499 56.400 0.108 0.000 0.832 3234 E CB -0.099 29.687 29.700 0.144 0.000 0.756 3234 E HN 0.481 nan 8.360 nan 0.000 0.491 3235 I N 1.082 121.700 120.570 0.080 0.000 2.193 3235 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 3235 I C 2.502 178.574 176.117 -0.076 0.000 1.084 3235 I CA 0.744 62.008 61.300 -0.061 0.000 1.365 3235 I CB -0.242 37.733 38.000 -0.041 0.000 1.064 3235 I HN -0.055 nan 8.210 nan 0.000 0.410 3236 K N 0.966 121.323 120.400 -0.073 0.000 2.442 3236 K HA -0.212 4.107 4.320 -0.000 0.000 0.199 3236 K C 1.022 177.601 176.600 -0.036 0.000 1.044 3236 K CA 1.442 57.710 56.287 -0.031 0.000 0.941 3236 K CB -0.143 32.259 32.500 -0.163 0.000 0.759 3236 K HN 0.315 nan 8.250 nan 0.000 0.472 3237 D N 0.056 120.430 120.400 -0.043 0.000 2.201 3237 D HA -0.048 4.592 4.640 -0.000 0.000 0.209 3237 D C 1.682 177.965 176.300 -0.027 0.000 0.961 3237 D CA 0.497 54.483 54.000 -0.023 0.000 0.861 3237 D CB 0.086 40.884 40.800 -0.003 0.000 0.997 3237 D HN 0.154 nan 8.370 nan 0.000 0.486 3238 I N 0.265 120.803 120.570 -0.054 0.000 3.030 3238 I HA -0.055 4.115 4.170 -0.000 0.000 0.270 3238 I C 1.775 177.816 176.117 -0.127 0.000 1.211 3238 I CA 0.355 61.599 61.300 -0.095 0.000 1.479 3238 I CB 0.207 38.110 38.000 -0.162 0.000 1.105 3238 I HN -0.132 nan 8.210 nan 0.000 0.447 3239 L N -0.365 120.781 121.223 -0.127 0.000 2.131 3239 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 3239 L C 2.458 179.298 176.870 -0.050 0.000 1.092 3239 L CA 1.444 56.228 54.840 -0.093 0.000 0.759 3239 L CB -0.665 41.366 42.059 -0.047 0.000 0.903 3239 L HN 0.062 nan 8.230 nan 0.000 0.435 3240 V N -0.907 118.986 119.914 -0.036 0.000 2.469 3240 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 3240 V C 2.531 178.611 176.094 -0.023 0.000 1.064 3240 V CA 1.523 63.811 62.300 -0.020 0.000 1.066 3240 V CB -0.416 31.398 31.823 -0.015 0.000 0.667 3240 V HN 0.394 nan 8.190 nan 0.000 0.461 3241 K N -0.659 119.722 120.400 -0.031 0.000 2.211 3241 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 3241 K C 1.559 178.145 176.600 -0.023 0.000 1.047 3241 K CA 1.946 58.218 56.287 -0.025 0.000 0.935 3241 K CB -0.093 32.390 32.500 -0.028 0.000 0.728 3241 K HN 0.676 nan 8.250 nan 0.000 0.452 3242 T N -3.956 110.581 114.554 -0.028 0.000 3.759 3242 T HA 0.111 4.461 4.350 -0.000 0.000 0.245 3242 T C 1.454 176.140 174.700 -0.022 0.000 0.867 3242 T CA -0.047 62.040 62.100 -0.021 0.000 1.116 3242 T CB -1.149 67.708 68.868 -0.019 0.000 1.028 3242 T HN 0.128 nan 8.240 nan 0.000 0.381 3243 G N 3.285 112.067 108.800 -0.030 0.000 3.889 3243 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 3243 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 3243 G C 0.329 175.217 174.900 -0.021 0.000 0.899 3243 G CA 1.528 46.610 45.100 -0.029 0.000 0.756 3243 G HN 0.605 nan 8.290 nan 0.000 1.407 3244 I N 0.362 120.922 120.570 -0.017 0.000 2.740 3244 I HA 0.543 4.713 4.170 -0.000 0.000 0.303 3244 I C 0.196 176.313 176.117 -0.000 0.000 1.044 3244 I CA -0.385 60.910 61.300 -0.008 0.000 1.064 3244 I CB 2.533 40.529 38.000 -0.008 0.000 1.249 3244 I HN 0.565 nan 8.210 nan 0.000 0.433 3245 T N 0.000 114.556 114.554 0.003 0.000 3.816 3245 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 3245 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3245 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3245 T HN 0.000 nan 8.240 nan 0.000 0.658