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 1mzn_1_G DATA FIRST_RESID 3229 DATA SEQUENCE DMPVERILEA ELAVEPXXXX XXXXXXXXXX XXXXDPVTNI CQAADKQLFT DATA SEQUENCE LVEWAKRIPH FSELPLDDQV ILLRAGWNEL LIASFSHRSI AVKDGILLAT DATA SEQUENCE GLHVHRNSAH SAGVGAIFDR VLTELVSKMR DMQMDKTELG CLRAIVLFNP DATA SEQUENCE DSKGLSNPAE VEALREKVYA SLEAYCKHKY PEQPGRFAKL LLRLPALRSI DATA SEQUENCE GLKCLEHLFF FKLIGDTPID TFLMEMLEAP 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 3229 D HA 0.000 nan 4.640 nan 0.000 0.175 3229 D C 0.000 176.398 176.300 0.164 0.000 2.045 3229 D CA 0.000 54.058 54.000 0.097 0.000 0.868 3229 D CB 0.000 40.801 40.800 0.001 0.000 0.688 3230 M N 1.578 121.226 119.600 0.079 0.000 2.693 3230 M HA 0.473 4.953 4.480 0.001 0.000 0.224 3230 M C -2.833 173.497 176.300 0.050 0.000 1.149 3230 M CA -1.953 53.400 55.300 0.089 0.000 0.622 3230 M CB 1.414 34.051 32.600 0.061 0.000 1.443 3230 M HN -0.323 nan 8.290 nan 0.000 0.431 3231 P HA 0.037 nan 4.420 nan 0.000 0.267 3231 P C 1.174 178.473 177.300 -0.003 0.000 1.205 3231 P CA -0.198 62.909 63.100 0.011 0.000 0.765 3231 P CB 0.567 32.269 31.700 0.002 0.000 0.828 3232 V N 1.118 121.021 119.914 -0.018 0.000 2.759 3232 V HA -0.204 3.917 4.120 0.001 0.000 0.256 3232 V C 1.513 177.562 176.094 -0.075 0.000 1.080 3232 V CA 1.526 63.787 62.300 -0.066 0.000 1.101 3232 V CB -1.254 30.487 31.823 -0.137 0.000 0.698 3232 V HN 0.284 nan 8.190 nan 0.000 0.477 3233 E N 0.585 120.758 120.200 -0.045 0.000 2.106 3233 E HA -0.078 4.273 4.350 0.001 0.000 0.192 3233 E C 2.401 178.982 176.600 -0.031 0.000 0.984 3233 E CA 1.055 57.433 56.400 -0.036 0.000 0.806 3233 E CB -0.306 29.382 29.700 -0.021 0.000 0.750 3233 E HN 0.478 nan 8.360 nan 0.000 0.458 3234 R N 0.123 120.605 120.500 -0.030 0.000 2.090 3234 R HA 0.020 4.361 4.340 0.001 0.000 0.228 3234 R C 2.355 178.628 176.300 -0.045 0.000 1.110 3234 R CA 0.813 56.892 56.100 -0.036 0.000 0.973 3234 R CB -0.454 29.823 30.300 -0.037 0.000 0.869 3234 R HN 0.295 nan 8.270 nan 0.000 0.440 3235 I N 0.997 121.545 120.570 -0.038 0.000 2.202 3235 I HA -0.261 3.910 4.170 0.001 0.000 0.242 3235 I C 2.490 178.608 176.117 0.001 0.000 1.091 3235 I CA 0.830 62.113 61.300 -0.027 0.000 1.368 3235 I CB -0.289 37.707 38.000 -0.008 0.000 1.058 3235 I HN 0.112 nan 8.210 nan 0.000 0.410 3236 L N 1.199 122.405 121.223 -0.027 0.000 2.079 3236 L HA -0.245 4.096 4.340 0.001 0.000 0.210 3236 L C 2.373 179.249 176.870 0.011 0.000 1.081 3236 L CA 2.112 56.940 54.840 -0.020 0.000 0.752 3236 L CB -0.835 41.194 42.059 -0.050 0.000 0.896 3236 L HN 0.403 nan 8.230 nan 0.000 0.433 3237 E N -0.357 119.844 120.200 0.001 0.000 2.106 3237 E HA -0.181 4.170 4.350 0.001 0.000 0.192 3237 E C 2.094 178.710 176.600 0.026 0.000 0.984 3237 E CA 1.117 57.522 56.400 0.009 0.000 0.806 3237 E CB 0.048 29.743 29.700 -0.007 0.000 0.750 3237 E HN 0.557 nan 8.360 nan 0.000 0.458 3238 A N 1.318 124.146 122.820 0.013 0.000 1.933 3238 A HA -0.189 4.132 4.320 0.001 0.000 0.218 3238 A C 2.028 179.755 177.584 0.238 0.000 1.175 3238 A CA 1.419 53.469 52.037 0.021 0.000 0.628 3238 A CB -0.403 18.471 19.000 -0.209 0.000 0.814 3238 A HN 0.234 nan 8.150 nan 0.000 0.444 3239 E N 0.119 120.462 120.200 0.240 0.000 2.051 3239 E HA -0.133 4.218 4.350 0.001 0.000 0.192 3239 E C 2.102 178.767 176.600 0.108 0.000 0.991 3239 E CA 1.077 57.599 56.400 0.202 0.000 0.799 3239 E CB -0.425 29.330 29.700 0.091 0.000 0.748 3239 E HN 0.680 nan 8.360 nan 0.000 0.449 3240 L N 0.403 121.671 121.223 0.076 0.000 2.093 3240 L HA -0.086 4.254 4.340 0.001 0.000 0.208 3240 L C 2.560 179.466 176.870 0.060 0.000 1.085 3240 L CA 0.939 55.812 54.840 0.055 0.000 0.755 3240 L CB -0.557 41.526 42.059 0.040 0.000 0.904 3240 L HN 0.045 nan 8.230 nan 0.000 0.435 3241 A N -0.428 122.433 122.820 0.068 0.000 2.024 3241 A HA -0.121 4.200 4.320 0.001 0.000 0.220 3241 A C 2.174 179.804 177.584 0.077 0.000 1.164 3241 A CA 1.662 53.737 52.037 0.063 0.000 0.643 3241 A CB -0.497 18.536 19.000 0.055 0.000 0.806 3241 A HN 0.258 nan 8.150 nan 0.000 0.451 3242 V N -0.164 119.812 119.914 0.104 0.000 3.471 3242 V HA 0.018 4.138 4.120 0.001 0.000 0.258 3242 V C 0.999 177.133 176.094 0.066 0.000 1.192 3242 V CA 0.267 62.628 62.300 0.102 0.000 1.116 3242 V CB -0.526 31.390 31.823 0.155 0.000 0.792 3242 V HN 0.651 nan 8.190 nan 0.000 0.459 3243 E N 2.857 123.089 120.200 0.055 0.000 2.558 3243 E HA 0.011 4.362 4.350 0.001 0.000 0.255 3243 E C -1.680 174.943 176.600 0.038 0.000 0.968 3243 E CA -1.001 55.421 56.400 0.038 0.000 0.939 3243 E CB 0.562 30.285 29.700 0.039 0.000 0.921 3243 E HN 0.364 nan 8.360 nan 0.000 0.477 3264 P HA -0.135 nan 4.420 nan 0.000 0.216 3264 P C 1.471 178.719 177.300 -0.086 0.000 1.150 3264 P CA 0.632 63.682 63.100 -0.083 0.000 0.843 3264 P CB 0.366 31.999 31.700 -0.113 0.000 0.787 3265 V N -0.784 119.061 119.914 -0.115 0.000 2.358 3265 V HA -0.218 3.903 4.120 0.001 0.000 0.246 3265 V C 2.278 178.300 176.094 -0.119 0.000 1.047 3265 V CA 2.413 64.631 62.300 -0.138 0.000 1.035 3265 V CB -1.714 29.922 31.823 -0.312 0.000 0.658 3265 V HN 0.194 nan 8.190 nan 0.000 0.452 3266 T N 0.410 114.892 114.554 -0.119 0.000 2.746 3266 T HA -0.163 4.188 4.350 0.001 0.000 0.267 3266 T C 1.842 176.516 174.700 -0.043 0.000 1.039 3266 T CA 1.588 63.641 62.100 -0.079 0.000 1.142 3266 T CB -0.353 68.473 68.868 -0.070 0.000 0.866 3266 T HN 0.453 nan 8.240 nan 0.000 0.444 3267 N N 1.118 119.793 118.700 -0.043 0.000 2.142 3267 N HA 0.040 4.780 4.740 0.001 0.000 0.186 3267 N C 1.929 177.421 175.510 -0.030 0.000 1.023 3267 N CA 0.910 53.942 53.050 -0.029 0.000 0.852 3267 N CB -0.353 38.117 38.487 -0.029 0.000 0.998 3267 N HN 0.386 nan 8.380 nan 0.000 0.424 3268 I N 0.629 121.175 120.570 -0.040 0.000 2.226 3268 I HA -0.264 3.906 4.170 0.001 0.000 0.245 3268 I C 2.155 178.264 176.117 -0.013 0.000 1.100 3268 I CA 0.818 62.088 61.300 -0.050 0.000 1.374 3268 I CB -0.229 37.743 38.000 -0.047 0.000 1.057 3268 I HN 0.126 nan 8.210 nan 0.000 0.413 3269 C N 0.270 119.580 119.300 0.016 0.000 2.435 3269 C HA -0.130 4.331 4.460 0.001 0.000 0.279 3269 C C 2.808 177.824 174.990 0.044 0.000 1.321 3269 C CA 0.671 59.721 59.018 0.053 0.000 1.752 3269 C CB -1.061 26.720 27.740 0.068 0.000 1.959 3269 C HN 0.522 nan 8.230 nan 0.000 0.500 3270 Q N 0.758 120.573 119.800 0.026 0.000 2.079 3270 Q HA -0.104 4.236 4.340 0.001 0.000 0.200 3270 Q C 2.532 178.557 176.000 0.043 0.000 0.974 3270 Q CA 1.683 57.508 55.803 0.036 0.000 0.840 3270 Q CB -0.320 28.429 28.738 0.020 0.000 0.898 3270 Q HN 0.736 nan 8.270 nan 0.000 0.430 3271 A N 1.250 124.082 122.820 0.020 0.000 1.898 3271 A HA -0.099 4.221 4.320 0.001 0.000 0.216 3271 A C 2.318 179.926 177.584 0.040 0.000 1.181 3271 A CA 1.512 53.559 52.037 0.018 0.000 0.620 3271 A CB -0.735 18.251 19.000 -0.024 0.000 0.819 3271 A HN 0.386 nan 8.150 nan 0.000 0.442 3272 A N 0.027 122.871 122.820 0.040 0.000 1.902 3272 A HA -0.222 4.099 4.320 0.001 0.000 0.217 3272 A C 1.830 179.437 177.584 0.037 0.000 1.181 3272 A CA 2.208 54.282 52.037 0.062 0.000 0.623 3272 A CB -0.780 18.279 19.000 0.098 0.000 0.818 3272 A HN 0.576 nan 8.150 nan 0.000 0.443 3273 D N -0.674 119.760 120.400 0.056 0.000 2.117 3273 D HA -0.202 4.439 4.640 0.001 0.000 0.197 3273 D C 1.988 178.437 176.300 0.248 0.000 0.987 3273 D CA 1.743 55.800 54.000 0.094 0.000 0.829 3273 D CB -0.103 40.789 40.800 0.154 0.000 0.961 3273 D HN 0.496 nan 8.370 nan 0.000 0.460 3274 K N -0.423 120.109 120.400 0.220 0.000 2.026 3274 K HA -0.188 4.133 4.320 0.001 0.000 0.208 3274 K C 1.950 178.709 176.600 0.264 0.000 1.048 3274 K CA 1.136 57.576 56.287 0.255 0.000 0.929 3274 K CB 0.050 32.621 32.500 0.118 0.000 0.713 3274 K HN 0.104 nan 8.250 nan 0.000 0.439 3275 Q N 0.639 120.523 119.800 0.141 0.000 2.369 3275 Q HA -0.039 4.301 4.340 0.001 0.000 0.206 3275 Q C 2.086 178.114 176.000 0.047 0.000 0.963 3275 Q CA 0.699 56.559 55.803 0.095 0.000 0.894 3275 Q CB -0.033 28.738 28.738 0.056 0.000 0.965 3275 Q HN 0.412 nan 8.270 nan 0.000 0.475 3276 L N -0.853 120.335 121.223 -0.059 0.000 2.056 3276 L HA -0.149 4.192 4.340 0.001 0.000 0.207 3276 L C 1.980 178.772 176.870 -0.131 0.000 1.078 3276 L CA 0.991 55.604 54.840 -0.380 0.000 0.749 3276 L CB -0.422 40.963 42.059 -1.123 0.000 0.901 3276 L HN 0.125 nan 8.230 nan 0.000 0.433 3277 F N 0.194 120.271 119.950 0.211 0.000 2.102 3277 F HA -0.251 4.276 4.527 0.001 0.000 0.298 3277 F C 2.904 178.811 175.800 0.179 0.000 1.105 3277 F CA 1.896 60.082 58.000 0.309 0.000 1.239 3277 F CB -1.132 37.998 39.000 0.216 0.000 0.991 3277 F HN 0.180 nan 8.300 nan 0.000 0.474 3278 T N -1.458 113.279 114.554 0.305 0.000 2.962 3278 T HA -0.153 4.198 4.350 0.001 0.000 0.270 3278 T C 1.891 176.699 174.700 0.180 0.000 1.088 3278 T CA 0.943 63.165 62.100 0.204 0.000 1.127 3278 T CB -0.687 68.270 68.868 0.147 0.000 0.883 3278 T HN 0.176 nan 8.240 nan 0.000 0.493 3279 L N 1.524 122.825 121.223 0.130 0.000 2.046 3279 L HA 0.056 4.397 4.340 0.001 0.000 0.208 3279 L C 2.570 179.565 176.870 0.208 0.000 1.077 3279 L CA 1.348 56.261 54.840 0.122 0.000 0.747 3279 L CB -0.810 41.258 42.059 0.014 0.000 0.896 3279 L HN 0.168 nan 8.230 nan 0.000 0.432 3280 V N -0.163 119.854 119.914 0.173 0.000 2.343 3280 V HA -0.235 3.886 4.120 0.001 0.000 0.247 3280 V C 2.644 178.830 176.094 0.153 0.000 1.051 3280 V CA 1.789 64.192 62.300 0.171 0.000 1.036 3280 V CB -0.723 31.221 31.823 0.202 0.000 0.654 3280 V HN 0.457 nan 8.190 nan 0.000 0.451 3281 E N -1.026 119.277 120.200 0.171 0.000 2.106 3281 E HA -0.248 4.103 4.350 0.001 0.000 0.192 3281 E C 1.780 178.446 176.600 0.110 0.000 0.984 3281 E CA 1.435 57.916 56.400 0.133 0.000 0.806 3281 E CB -0.359 29.425 29.700 0.139 0.000 0.750 3281 E HN 0.842 nan 8.360 nan 0.000 0.458 3282 W N 1.939 123.220 121.300 -0.031 0.000 2.355 3282 W HA -0.181 4.480 4.660 0.001 0.000 0.309 3282 W C 2.390 178.822 176.519 -0.145 0.000 1.206 3282 W CA 2.486 59.785 57.345 -0.076 0.000 1.284 3282 W CB -0.486 28.920 29.460 -0.091 0.000 1.145 3282 W HN 0.037 nan 8.180 nan 0.000 0.502 3283 A N 0.734 123.362 122.820 -0.321 0.000 1.908 3283 A HA -0.249 4.071 4.320 0.001 0.000 0.218 3283 A C 1.937 179.188 177.584 -0.554 0.000 1.181 3283 A CA 2.205 53.705 52.037 -0.895 0.000 0.627 3283 A CB -0.848 17.592 19.000 -0.933 0.000 0.818 3283 A HN 0.415 nan 8.150 nan 0.000 0.445 3284 K N -0.748 119.575 120.400 -0.130 0.000 2.211 3284 K HA -0.105 4.216 4.320 0.001 0.000 0.204 3284 K C 2.025 178.596 176.600 -0.048 0.000 1.047 3284 K CA 1.383 57.710 56.287 0.066 0.000 0.935 3284 K CB -0.129 32.421 32.500 0.083 0.000 0.728 3284 K HN 0.413 nan 8.250 nan 0.000 0.452 3285 R N 0.179 120.566 120.500 -0.188 0.000 2.276 3285 R HA 0.098 4.438 4.340 0.001 0.000 0.196 3285 R C 0.196 176.340 176.300 -0.260 0.000 0.961 3285 R CA 0.087 56.073 56.100 -0.190 0.000 1.024 3285 R CB 0.242 30.438 30.300 -0.172 0.000 0.940 3285 R HN 0.035 nan 8.270 nan 0.000 0.480 3286 I N 3.058 123.382 120.570 -0.410 0.000 2.471 3286 I HA 0.116 4.287 4.170 0.001 0.000 0.286 3286 I C -2.101 173.986 176.117 -0.049 0.000 1.079 3286 I CA -3.097 57.994 61.300 -0.348 0.000 1.398 3286 I CB 0.529 38.139 38.000 -0.650 0.000 1.403 3286 I HN -0.290 nan 8.210 nan 0.000 0.530 3287 P HA -0.037 nan 4.420 nan 0.000 0.258 3287 P C -0.131 177.275 177.300 0.176 0.000 1.172 3287 P CA 0.886 63.981 63.100 -0.008 0.000 0.762 3287 P CB 0.072 31.798 31.700 0.043 0.000 0.764 3288 H N -0.325 118.807 119.070 0.104 0.000 3.882 3288 H HA -0.248 4.309 4.556 0.001 0.000 0.165 3288 H C 0.898 176.325 175.328 0.165 0.000 0.896 3288 H CA 1.078 57.176 56.048 0.084 0.000 1.243 3288 H CB -2.398 27.361 29.762 -0.004 0.000 0.958 3288 H HN 0.417 nan 8.280 nan 0.000 0.400 3289 F N 1.610 121.699 119.950 0.233 0.000 2.102 3289 F HA -0.166 4.361 4.527 0.001 0.000 0.298 3289 F C 2.212 178.077 175.800 0.110 0.000 1.105 3289 F CA 2.033 60.170 58.000 0.227 0.000 1.239 3289 F CB -0.250 38.783 39.000 0.054 0.000 0.991 3289 F HN 0.115 nan 8.300 nan 0.000 0.474 3290 S N -0.202 115.518 115.700 0.034 0.000 2.474 3290 S HA -0.158 4.313 4.470 0.001 0.000 0.235 3290 S C 1.674 176.217 174.600 -0.097 0.000 0.997 3290 S CA 1.125 59.279 58.200 -0.077 0.000 0.949 3290 S CB -0.425 62.792 63.200 0.028 0.000 0.766 3290 S HN 0.517 nan 8.310 nan 0.000 0.517 3291 E N 0.531 120.704 120.200 -0.046 0.000 2.274 3291 E HA 0.065 4.416 4.350 0.001 0.000 0.194 3291 E C 0.073 176.635 176.600 -0.063 0.000 0.996 3291 E CA 0.168 56.551 56.400 -0.028 0.000 0.840 3291 E CB -0.025 29.699 29.700 0.039 0.000 0.772 3291 E HN 0.445 nan 8.360 nan 0.000 0.491 3292 L N 2.629 123.779 121.223 -0.121 0.000 2.467 3292 L HA 0.129 4.470 4.340 0.001 0.000 0.270 3292 L C -1.884 174.902 176.870 -0.139 0.000 1.205 3292 L CA -1.918 52.842 54.840 -0.133 0.000 0.828 3292 L CB -0.150 41.799 42.059 -0.184 0.000 1.101 3292 L HN -0.070 nan 8.230 nan 0.000 0.479 3293 P HA -0.073 nan 4.420 nan 0.000 0.269 3293 P C 0.558 177.806 177.300 -0.087 0.000 1.209 3293 P CA -0.349 62.709 63.100 -0.070 0.000 0.776 3293 P CB 0.925 32.600 31.700 -0.041 0.000 0.876 3294 L N 2.802 123.986 121.223 -0.064 0.000 2.013 3294 L HA -0.213 4.127 4.340 0.001 0.000 0.212 3294 L C 1.803 178.658 176.870 -0.027 0.000 1.073 3294 L CA 2.106 56.915 54.840 -0.052 0.000 0.753 3294 L CB -1.222 40.822 42.059 -0.024 0.000 0.890 3294 L HN 0.294 nan 8.230 nan 0.000 0.432 3295 D N -0.465 119.927 120.400 -0.012 0.000 2.149 3295 D HA -0.184 4.457 4.640 0.001 0.000 0.198 3295 D C 1.665 177.977 176.300 0.020 0.000 0.990 3295 D CA 1.526 55.532 54.000 0.010 0.000 0.839 3295 D CB -0.167 40.640 40.800 0.011 0.000 0.948 3295 D HN 0.482 nan 8.370 nan 0.000 0.460 3296 D N 0.584 120.985 120.400 0.001 0.000 2.183 3296 D HA -0.071 4.570 4.640 0.001 0.000 0.203 3296 D C 2.118 178.437 176.300 0.032 0.000 0.969 3296 D CA 0.475 54.487 54.000 0.020 0.000 0.842 3296 D CB -0.131 40.671 40.800 0.004 0.000 0.957 3296 D HN 0.329 nan 8.370 nan 0.000 0.484 3297 Q N 0.237 120.006 119.800 -0.052 0.000 2.084 3297 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 3297 Q C 2.330 178.442 176.000 0.188 0.000 0.978 3297 Q CA 0.797 56.566 55.803 -0.057 0.000 0.844 3297 Q CB 0.123 28.709 28.738 -0.254 0.000 0.898 3297 Q HN 0.141 nan 8.270 nan 0.000 0.426 3298 V N 1.058 121.042 119.914 0.117 0.000 2.295 3298 V HA -0.266 3.855 4.120 0.001 0.000 0.246 3298 V C 2.149 178.332 176.094 0.148 0.000 1.049 3298 V CA 1.555 63.934 62.300 0.133 0.000 1.024 3298 V CB -0.443 31.431 31.823 0.086 0.000 0.648 3298 V HN 0.353 nan 8.190 nan 0.000 0.447 3299 I N -0.365 120.282 120.570 0.127 0.000 2.163 3299 I HA -0.290 3.881 4.170 0.001 0.000 0.243 3299 I C 2.354 178.570 176.117 0.166 0.000 1.085 3299 I CA 1.726 63.104 61.300 0.130 0.000 1.347 3299 I CB -0.363 37.700 38.000 0.104 0.000 1.044 3299 I HN 0.265 nan 8.210 nan 0.000 0.408 3300 L N 0.053 121.398 121.223 0.203 0.000 2.083 3300 L HA -0.225 4.116 4.340 0.001 0.000 0.209 3300 L C 2.501 179.506 176.870 0.224 0.000 1.083 3300 L CA 1.306 56.287 54.840 0.235 0.000 0.752 3300 L CB -0.474 41.793 42.059 0.347 0.000 0.899 3300 L HN 0.305 nan 8.230 nan 0.000 0.433 3301 L N -0.806 120.568 121.223 0.250 0.000 2.131 3301 L HA -0.106 4.235 4.340 0.001 0.000 0.206 3301 L C 2.768 179.803 176.870 0.275 0.000 1.087 3301 L CA 0.936 55.910 54.840 0.223 0.000 0.767 3301 L CB -0.340 41.844 42.059 0.209 0.000 0.917 3301 L HN 0.182 nan 8.230 nan 0.000 0.441 3302 R N -0.120 120.530 120.500 0.250 0.000 2.148 3302 R HA -0.046 4.295 4.340 0.001 0.000 0.223 3302 R C 2.263 178.791 176.300 0.381 0.000 1.088 3302 R CA 1.076 57.373 56.100 0.329 0.000 0.985 3302 R CB -0.286 30.136 30.300 0.203 0.000 0.880 3302 R HN 0.307 nan 8.270 nan 0.000 0.451 3303 A N 0.384 123.341 122.820 0.229 0.000 1.975 3303 A HA 0.050 4.371 4.320 0.001 0.000 0.215 3303 A C 2.003 179.614 177.584 0.045 0.000 1.170 3303 A CA 1.343 53.457 52.037 0.129 0.000 0.656 3303 A CB -0.118 18.947 19.000 0.109 0.000 0.821 3303 A HN 0.405 nan 8.150 nan 0.000 0.449 3304 G N -1.373 107.473 108.800 0.077 0.000 3.192 3304 G HA2 0.123 4.084 3.960 0.001 0.000 0.239 3304 G HA3 0.123 4.084 3.960 0.001 0.000 0.239 3304 G C 1.173 176.040 174.900 -0.055 0.000 1.084 3304 G CA 0.460 45.547 45.100 -0.021 0.000 0.784 3304 G HN 0.693 nan 8.290 nan 0.000 0.540 3305 W N 1.204 122.459 121.300 -0.075 0.000 2.321 3305 W HA -0.155 4.505 4.660 0.001 0.000 0.306 3305 W C 1.329 177.769 176.519 -0.132 0.000 1.217 3305 W CA 0.818 58.091 57.345 -0.121 0.000 1.257 3305 W CB -0.896 28.474 29.460 -0.150 0.000 1.145 3305 W HN 0.091 nan 8.180 nan 0.000 0.509 3306 N N 1.391 119.553 118.700 -0.896 0.000 2.058 3306 N HA -0.194 4.547 4.740 0.001 0.000 0.191 3306 N C 1.689 176.971 175.510 -0.380 0.000 1.037 3306 N CA 2.330 54.913 53.050 -0.778 0.000 0.848 3306 N CB -0.545 37.374 38.487 -0.947 0.000 1.021 3306 N HN 0.390 nan 8.380 nan 0.000 0.422 3307 E N 0.736 120.737 120.200 -0.332 0.000 2.077 3307 E HA -0.102 4.248 4.350 0.001 0.000 0.193 3307 E C 2.218 178.671 176.600 -0.245 0.000 0.989 3307 E CA 0.609 56.858 56.400 -0.252 0.000 0.800 3307 E CB -0.086 29.495 29.700 -0.199 0.000 0.746 3307 E HN 0.300 nan 8.360 nan 0.000 0.452 3308 L N 0.558 121.647 121.223 -0.224 0.000 2.017 3308 L HA -0.207 4.134 4.340 0.001 0.000 0.208 3308 L C 2.419 179.112 176.870 -0.295 0.000 1.073 3308 L CA 0.997 55.668 54.840 -0.281 0.000 0.745 3308 L CB -0.359 41.546 42.059 -0.256 0.000 0.894 3308 L HN 0.186 nan 8.230 nan 0.000 0.432 3309 L N -0.708 120.407 121.223 -0.180 0.000 2.109 3309 L HA -0.178 4.162 4.340 0.001 0.000 0.207 3309 L C 2.470 179.250 176.870 -0.151 0.000 1.086 3309 L CA 1.108 55.892 54.840 -0.094 0.000 0.760 3309 L CB -0.349 41.748 42.059 0.064 0.000 0.910 3309 L HN 0.227 nan 8.230 nan 0.000 0.437 3310 I N 0.159 120.561 120.570 -0.280 0.000 2.226 3310 I HA -0.264 3.907 4.170 0.001 0.000 0.245 3310 I C 2.824 178.447 176.117 -0.824 0.000 1.100 3310 I CA 1.127 62.007 61.300 -0.701 0.000 1.374 3310 I CB -0.393 37.347 38.000 -0.433 0.000 1.057 3310 I HN 0.186 nan 8.210 nan 0.000 0.413 3311 A N -0.311 122.222 122.820 -0.478 0.000 1.902 3311 A HA -0.245 4.075 4.320 0.001 0.000 0.217 3311 A C 2.485 179.861 177.584 -0.347 0.000 1.181 3311 A CA 2.268 54.078 52.037 -0.378 0.000 0.623 3311 A CB -0.795 18.031 19.000 -0.290 0.000 0.818 3311 A HN 0.394 nan 8.150 nan 0.000 0.443 3312 S N -0.567 114.932 115.700 -0.336 0.000 2.348 3312 S HA -0.146 4.324 4.470 0.001 0.000 0.221 3312 S C 1.793 176.329 174.600 -0.105 0.000 1.033 3312 S CA 1.842 59.910 58.200 -0.220 0.000 1.010 3312 S CB -0.573 62.495 63.200 -0.220 0.000 0.891 3312 S HN 0.846 nan 8.310 nan 0.000 0.442 3313 F N 1.355 121.248 119.950 -0.095 0.000 2.325 3313 F HA 0.269 4.797 4.527 0.001 0.000 0.299 3313 F C 2.133 177.883 175.800 -0.083 0.000 1.090 3313 F CA 0.934 58.886 58.000 -0.080 0.000 1.392 3313 F CB -1.158 37.792 39.000 -0.083 0.000 1.053 3313 F HN 0.079 nan 8.300 nan 0.000 0.521 3314 S N -0.071 115.336 115.700 -0.489 0.000 2.355 3314 S HA -0.217 4.253 4.470 0.001 0.000 0.222 3314 S C 2.046 176.580 174.600 -0.110 0.000 1.031 3314 S CA 1.303 59.322 58.200 -0.301 0.000 0.993 3314 S CB -0.842 62.088 63.200 -0.450 0.000 0.859 3314 S HN 0.631 nan 8.310 nan 0.000 0.453 3315 H N 1.439 120.408 119.070 -0.167 0.000 2.389 3315 H HA 0.069 4.625 4.556 0.001 0.000 0.299 3315 H C 2.394 177.693 175.328 -0.048 0.000 1.081 3315 H CA 1.298 57.287 56.048 -0.098 0.000 1.345 3315 H CB -0.080 29.621 29.762 -0.102 0.000 1.393 3315 H HN 0.243 nan 8.280 nan 0.000 0.520 3316 R N 0.283 120.823 120.500 0.066 0.000 2.152 3316 R HA -0.046 4.295 4.340 0.001 0.000 0.232 3316 R C 1.394 177.692 176.300 -0.003 0.000 1.117 3316 R CA 1.263 57.392 56.100 0.048 0.000 0.981 3316 R CB 0.146 30.487 30.300 0.068 0.000 0.870 3316 R HN 0.131 nan 8.270 nan 0.000 0.451 3317 S N 0.376 116.072 115.700 -0.006 0.000 2.605 3317 S HA 0.136 4.606 4.470 0.001 0.000 0.217 3317 S C 1.449 176.024 174.600 -0.042 0.000 0.958 3317 S CA -0.176 58.019 58.200 -0.008 0.000 0.919 3317 S CB 0.108 63.326 63.200 0.031 0.000 0.780 3317 S HN 0.286 nan 8.310 nan 0.000 0.507 3318 I N 1.640 122.146 120.570 -0.106 0.000 2.335 3318 I HA -0.242 3.929 4.170 0.001 0.000 0.251 3318 I C 2.465 178.546 176.117 -0.060 0.000 1.129 3318 I CA 1.276 62.502 61.300 -0.123 0.000 1.402 3318 I CB -0.254 37.608 38.000 -0.230 0.000 1.069 3318 I HN 0.352 nan 8.210 nan 0.000 0.424 3319 A N 0.066 122.868 122.820 -0.031 0.000 2.178 3319 A HA 0.164 4.484 4.320 0.001 0.000 0.211 3319 A C 1.028 178.636 177.584 0.040 0.000 1.157 3319 A CA 0.048 52.089 52.037 0.006 0.000 0.780 3319 A CB -0.196 18.815 19.000 0.019 0.000 0.828 3319 A HN 0.123 nan 8.150 nan 0.000 0.476 3320 V N 1.231 121.176 119.914 0.052 0.000 2.614 3320 V HA 0.118 4.239 4.120 0.001 0.000 0.291 3320 V C 0.119 176.257 176.094 0.073 0.000 1.049 3320 V CA -0.143 62.217 62.300 0.100 0.000 1.038 3320 V CB 1.006 32.901 31.823 0.120 0.000 0.980 3320 V HN 0.349 nan 8.190 nan 0.000 0.481 3321 K N 3.250 123.707 120.400 0.095 0.000 2.263 3321 K HA 0.328 4.649 4.320 0.001 0.000 0.272 3321 K C -0.449 176.195 176.600 0.073 0.000 1.033 3321 K CA -0.483 55.850 56.287 0.076 0.000 0.884 3321 K CB 0.637 33.187 32.500 0.083 0.000 1.107 3321 K HN 0.707 nan 8.250 nan 0.000 0.460 3322 D N 1.330 121.736 120.400 0.010 0.000 2.723 3322 D HA -0.164 4.477 4.640 0.001 0.000 0.236 3322 D C 0.040 176.241 176.300 -0.164 0.000 1.138 3322 D CA 1.742 55.685 54.000 -0.096 0.000 0.676 3322 D CB -0.883 39.825 40.800 -0.154 0.000 1.069 3322 D HN 0.928 nan 8.370 nan 0.000 0.430 3323 G N -1.235 107.579 108.800 0.023 0.000 2.342 3323 G HA2 0.572 4.532 3.960 0.001 0.000 0.297 3323 G HA3 0.572 4.532 3.960 0.001 0.000 0.297 3323 G C -1.049 173.919 174.900 0.113 0.000 1.313 3323 G CA -0.369 44.830 45.100 0.165 0.000 0.830 3323 G HN 0.470 nan 8.290 nan 0.000 0.506 3324 I N -2.301 118.365 120.570 0.159 0.000 2.892 3324 I HA 0.887 5.058 4.170 0.001 0.000 0.306 3324 I C -1.412 174.685 176.117 -0.034 0.000 1.078 3324 I CA -1.407 59.918 61.300 0.042 0.000 1.032 3324 I CB 2.341 40.317 38.000 -0.041 0.000 1.229 3324 I HN 0.558 nan 8.210 nan 0.000 0.435 3325 L N 5.228 126.386 121.223 -0.107 0.000 2.280 3325 L HA 0.557 4.898 4.340 0.001 0.000 0.287 3325 L C -0.751 176.022 176.870 -0.163 0.000 1.023 3325 L CA -0.370 54.301 54.840 -0.281 0.000 0.819 3325 L CB 1.015 42.892 42.059 -0.303 0.000 1.212 3325 L HN 0.605 nan 8.230 nan 0.000 0.420 3326 L N 4.596 125.717 121.223 -0.169 0.000 2.453 3326 L HA 0.346 4.686 4.340 0.001 0.000 0.261 3326 L C 1.643 178.472 176.870 -0.068 0.000 1.179 3326 L CA -0.070 54.699 54.840 -0.119 0.000 0.813 3326 L CB 0.782 42.780 42.059 -0.101 0.000 1.110 3326 L HN 0.830 nan 8.230 nan 0.000 0.466 3327 A N 0.592 123.394 122.820 -0.030 0.000 2.178 3327 A HA -0.116 4.205 4.320 0.001 0.000 0.218 3327 A C 1.851 179.435 177.584 -0.001 0.000 1.157 3327 A CA 1.640 53.677 52.037 -0.001 0.000 0.689 3327 A CB -0.825 18.189 19.000 0.022 0.000 0.787 3327 A HN 0.909 nan 8.150 nan 0.000 0.465 3328 T N -4.997 109.551 114.554 -0.010 0.000 3.129 3328 T HA 0.406 4.757 4.350 0.001 0.000 0.251 3328 T C 1.460 176.162 174.700 0.003 0.000 1.117 3328 T CA 1.056 63.156 62.100 -0.000 0.000 1.034 3328 T CB 0.241 69.108 68.868 -0.001 0.000 0.968 3328 T HN 1.515 nan 8.240 nan 0.000 0.526 3329 G N 0.761 109.555 108.800 -0.011 0.000 2.254 3329 G HA2 -0.186 3.775 3.960 0.001 0.000 0.225 3329 G HA3 -0.186 3.775 3.960 0.001 0.000 0.225 3329 G C -0.169 174.746 174.900 0.025 0.000 1.003 3329 G CA -0.186 44.918 45.100 0.007 0.000 0.622 3329 G HN 0.520 nan 8.290 nan 0.000 0.507 3330 L N 1.854 123.086 121.223 0.015 0.000 2.456 3330 L HA 0.564 4.905 4.340 0.001 0.000 0.272 3330 L C 0.623 177.502 176.870 0.016 0.000 1.189 3330 L CA -0.056 54.819 54.840 0.058 0.000 0.846 3330 L CB 0.528 42.605 42.059 0.029 0.000 1.111 3330 L HN 0.304 nan 8.230 nan 0.000 0.475 3331 H N 1.301 120.388 119.070 0.027 0.000 2.463 3331 H HA 0.613 5.170 4.556 0.001 0.000 0.332 3331 H C -0.809 174.554 175.328 0.058 0.000 1.127 3331 H CA -0.509 55.569 56.048 0.049 0.000 1.238 3331 H CB 1.469 31.267 29.762 0.061 0.000 1.478 3331 H HN 0.247 nan 8.280 nan 0.000 0.499 3332 V N 4.059 124.081 119.914 0.180 0.000 2.407 3332 V HA 0.109 4.230 4.120 0.001 0.000 0.291 3332 V C -0.098 176.124 176.094 0.213 0.000 1.018 3332 V CA -0.762 61.621 62.300 0.138 0.000 0.842 3332 V CB 0.975 32.848 31.823 0.084 0.000 0.996 3332 V HN 0.779 nan 8.190 nan 0.000 0.426 3333 H N 4.455 123.558 119.070 0.055 0.000 2.505 3333 H HA 0.384 4.941 4.556 0.001 0.000 0.351 3333 H C 1.207 176.505 175.328 -0.049 0.000 1.151 3333 H CA -0.287 55.809 56.048 0.079 0.000 1.339 3333 H CB 1.464 31.258 29.762 0.053 0.000 1.483 3333 H HN 0.575 nan 8.280 nan 0.000 0.558 3334 R N 1.504 121.829 120.500 -0.292 0.000 2.134 3334 R HA -0.213 4.128 4.340 0.001 0.000 0.248 3334 R C 1.748 178.114 176.300 0.110 0.000 1.143 3334 R CA 1.978 58.045 56.100 -0.055 0.000 0.957 3334 R CB -0.081 30.240 30.300 0.034 0.000 0.867 3334 R HN 0.653 nan 8.270 nan 0.000 0.441 3335 N N 0.200 119.096 118.700 0.327 0.000 2.104 3335 N HA -0.128 4.613 4.740 0.001 0.000 0.190 3335 N C 1.781 177.344 175.510 0.087 0.000 1.024 3335 N CA 1.612 54.790 53.050 0.213 0.000 0.853 3335 N CB -0.356 38.239 38.487 0.179 0.000 1.008 3335 N HN 0.132 nan 8.380 nan 0.000 0.424 3336 S N 0.829 116.543 115.700 0.024 0.000 2.368 3336 S HA -0.000 4.470 4.470 0.001 0.000 0.224 3336 S C 2.139 176.639 174.600 -0.168 0.000 1.029 3336 S CA 0.976 59.137 58.200 -0.064 0.000 0.988 3336 S CB -0.265 62.896 63.200 -0.065 0.000 0.838 3336 S HN 0.509 nan 8.310 nan 0.000 0.462 3337 A N 1.884 124.475 122.820 -0.382 0.000 1.877 3337 A HA -0.165 4.155 4.320 0.001 0.000 0.216 3337 A C 1.927 179.334 177.584 -0.294 0.000 1.186 3337 A CA 1.347 53.055 52.037 -0.548 0.000 0.620 3337 A CB -0.925 17.266 19.000 -1.348 0.000 0.822 3337 A HN 0.522 nan 8.150 nan 0.000 0.443 3338 H N 0.467 119.437 119.070 -0.166 0.000 2.321 3338 H HA -0.116 4.441 4.556 0.001 0.000 0.300 3338 H C 2.718 178.026 175.328 -0.033 0.000 1.087 3338 H CA 2.041 58.055 56.048 -0.056 0.000 1.319 3338 H CB -0.314 29.434 29.762 -0.023 0.000 1.379 3338 H HN 0.683 nan 8.280 nan 0.000 0.501 3339 S N 0.475 116.219 115.700 0.074 0.000 2.447 3339 S HA 0.003 4.473 4.470 0.001 0.000 0.233 3339 S C 2.182 176.787 174.600 0.008 0.000 1.006 3339 S CA 0.692 58.914 58.200 0.036 0.000 0.957 3339 S CB -0.106 63.103 63.200 0.016 0.000 0.773 3339 S HN 0.410 nan 8.310 nan 0.000 0.507 3340 A N 0.636 123.442 122.820 -0.024 0.000 2.218 3340 A HA 0.576 4.896 4.320 0.001 0.000 0.209 3340 A C 1.760 179.352 177.584 0.013 0.000 1.168 3340 A CA 0.549 52.568 52.037 -0.031 0.000 0.804 3340 A CB -0.922 18.032 19.000 -0.077 0.000 0.834 3340 A HN 1.530 nan 8.150 nan 0.000 0.482 3341 G N -1.502 107.316 108.800 0.031 0.000 2.141 3341 G HA2 -0.184 3.777 3.960 0.001 0.000 0.231 3341 G HA3 -0.184 3.777 3.960 0.001 0.000 0.231 3341 G C 0.623 175.591 174.900 0.114 0.000 0.984 3341 G CA 0.656 45.806 45.100 0.083 0.000 0.660 3341 G HN 1.608 nan 8.290 nan 0.000 0.525 3342 V N -2.060 117.880 119.914 0.043 0.000 2.988 3342 V HA 0.703 4.824 4.120 0.001 0.000 0.356 3342 V C 1.873 177.910 176.094 -0.095 0.000 1.380 3342 V CA 1.016 63.352 62.300 0.059 0.000 1.184 3342 V CB 0.000 31.887 31.823 0.106 0.000 1.204 3342 V HN 0.783 nan 8.190 nan 0.000 0.530 3343 G N 1.250 109.885 108.800 -0.274 0.000 2.440 3343 G HA2 -0.168 3.792 3.960 0.001 0.000 0.218 3343 G HA3 -0.168 3.792 3.960 0.001 0.000 0.218 3343 G C 1.556 176.258 174.900 -0.330 0.000 1.154 3343 G CA 1.366 45.996 45.100 -0.783 0.000 0.767 3343 G HN 0.856 nan 8.290 nan 0.000 0.552 3344 A N 0.697 123.471 122.820 -0.078 0.000 1.858 3344 A HA -0.003 4.318 4.320 0.001 0.000 0.216 3344 A C 2.365 179.960 177.584 0.018 0.000 1.190 3344 A CA 1.693 53.745 52.037 0.026 0.000 0.617 3344 A CB -0.465 18.573 19.000 0.063 0.000 0.827 3344 A HN 0.417 nan 8.150 nan 0.000 0.443 3345 I N -1.842 118.723 120.570 -0.009 0.000 2.394 3345 I HA -0.140 4.031 4.170 0.001 0.000 0.251 3345 I C 2.044 178.150 176.117 -0.019 0.000 1.136 3345 I CA 1.013 62.277 61.300 -0.060 0.000 1.425 3345 I CB -0.469 37.379 38.000 -0.254 0.000 1.079 3345 I HN 0.356 nan 8.210 nan 0.000 0.425 3346 F N 1.315 121.181 119.950 -0.141 0.000 2.102 3346 F HA -0.254 4.273 4.527 0.001 0.000 0.298 3346 F C 2.194 177.956 175.800 -0.063 0.000 1.105 3346 F CA 2.054 59.991 58.000 -0.105 0.000 1.239 3346 F CB -0.378 38.528 39.000 -0.156 0.000 0.991 3346 F HN 0.124 nan 8.300 nan 0.000 0.474 3347 D N -0.358 120.114 120.400 0.120 0.000 2.178 3347 D HA -0.119 4.522 4.640 0.001 0.000 0.201 3347 D C 2.389 178.685 176.300 -0.006 0.000 0.980 3347 D CA 0.919 54.969 54.000 0.083 0.000 0.842 3347 D CB -0.234 40.651 40.800 0.142 0.000 0.948 3347 D HN 0.302 nan 8.370 nan 0.000 0.472 3348 R N 0.105 120.589 120.500 -0.026 0.000 2.092 3348 R HA -0.043 4.298 4.340 0.001 0.000 0.231 3348 R C 2.300 178.545 176.300 -0.092 0.000 1.119 3348 R CA 0.570 56.641 56.100 -0.049 0.000 0.970 3348 R CB -0.303 29.969 30.300 -0.046 0.000 0.864 3348 R HN 0.103 nan 8.270 nan 0.000 0.440 3349 V N 1.683 121.517 119.914 -0.134 0.000 2.343 3349 V HA -0.227 3.894 4.120 0.001 0.000 0.247 3349 V C 2.341 178.328 176.094 -0.179 0.000 1.051 3349 V CA 1.623 63.819 62.300 -0.173 0.000 1.036 3349 V CB -0.397 31.311 31.823 -0.192 0.000 0.654 3349 V HN 0.277 nan 8.190 nan 0.000 0.451 3350 L N -0.417 120.688 121.223 -0.197 0.000 2.046 3350 L HA -0.154 4.187 4.340 0.001 0.000 0.208 3350 L C 2.571 179.387 176.870 -0.089 0.000 1.077 3350 L CA 2.018 56.771 54.840 -0.146 0.000 0.747 3350 L CB -1.023 40.967 42.059 -0.115 0.000 0.896 3350 L HN 0.356 nan 8.230 nan 0.000 0.432 3351 T N -1.097 113.418 114.554 -0.066 0.000 2.851 3351 T HA -0.098 4.253 4.350 0.001 0.000 0.262 3351 T C 1.688 176.353 174.700 -0.058 0.000 1.043 3351 T CA 1.039 63.111 62.100 -0.047 0.000 1.140 3351 T CB -0.022 68.831 68.868 -0.026 0.000 0.872 3351 T HN 0.360 nan 8.240 nan 0.000 0.446 3352 E N 0.114 120.272 120.200 -0.071 0.000 2.318 3352 E HA 0.204 4.555 4.350 0.001 0.000 0.193 3352 E C 1.625 178.168 176.600 -0.093 0.000 0.998 3352 E CA 0.381 56.735 56.400 -0.076 0.000 0.859 3352 E CB 0.225 29.880 29.700 -0.075 0.000 0.812 3352 E HN 0.385 nan 8.360 nan 0.000 0.492 3353 L N -0.812 120.343 121.223 -0.114 0.000 2.919 3353 L HA 0.058 4.399 4.340 0.001 0.000 0.169 3353 L C 2.189 178.986 176.870 -0.122 0.000 1.228 3353 L CA 0.081 54.841 54.840 -0.133 0.000 0.862 3353 L CB -0.451 41.495 42.059 -0.189 0.000 1.313 3353 L HN -0.087 nan 8.230 nan 0.000 0.526 3354 V N 0.131 119.965 119.914 -0.133 0.000 2.252 3354 V HA -0.312 3.809 4.120 0.001 0.000 0.249 3354 V C 2.610 178.649 176.094 -0.092 0.000 1.056 3354 V CA 2.432 64.663 62.300 -0.115 0.000 1.022 3354 V CB -0.742 31.018 31.823 -0.106 0.000 0.641 3354 V HN 0.374 nan 8.190 nan 0.000 0.445 3355 S N -0.762 114.891 115.700 -0.078 0.000 2.382 3355 S HA -0.161 4.309 4.470 0.001 0.000 0.228 3355 S C 1.996 176.561 174.600 -0.058 0.000 1.027 3355 S CA 1.145 59.309 58.200 -0.059 0.000 0.991 3355 S CB -0.256 62.916 63.200 -0.047 0.000 0.823 3355 S HN 0.508 nan 8.310 nan 0.000 0.469 3356 K N 1.220 121.582 120.400 -0.063 0.000 2.097 3356 K HA 0.115 4.436 4.320 0.001 0.000 0.205 3356 K C 2.014 178.580 176.600 -0.057 0.000 1.050 3356 K CA 0.940 57.192 56.287 -0.058 0.000 0.938 3356 K CB -0.475 31.987 32.500 -0.062 0.000 0.718 3356 K HN 0.434 nan 8.250 nan 0.000 0.442 3357 M N 0.134 119.695 119.600 -0.064 0.000 2.159 3357 M HA -0.120 4.361 4.480 0.001 0.000 0.263 3357 M C 2.422 178.680 176.300 -0.070 0.000 1.063 3357 M CA 1.445 56.713 55.300 -0.053 0.000 1.110 3357 M CB -0.283 32.282 32.600 -0.058 0.000 1.374 3357 M HN 0.063 nan 8.290 nan 0.000 0.411 3358 R N 0.665 121.116 120.500 -0.083 0.000 2.075 3358 R HA -0.148 4.193 4.340 0.001 0.000 0.232 3358 R C 1.527 177.798 176.300 -0.048 0.000 1.126 3358 R CA 1.735 57.791 56.100 -0.073 0.000 0.963 3358 R CB -0.119 30.141 30.300 -0.066 0.000 0.858 3358 R HN 0.291 nan 8.270 nan 0.000 0.435 3359 D N 0.836 121.209 120.400 -0.044 0.000 2.144 3359 D HA -0.193 4.448 4.640 0.001 0.000 0.199 3359 D C 1.787 178.064 176.300 -0.039 0.000 0.984 3359 D CA 1.787 55.765 54.000 -0.036 0.000 0.834 3359 D CB -0.111 40.669 40.800 -0.034 0.000 0.955 3359 D HN 0.508 nan 8.370 nan 0.000 0.465 3360 M N -0.897 118.675 119.600 -0.048 0.000 2.428 3360 M HA 0.175 4.655 4.480 0.001 0.000 0.239 3360 M C -0.375 175.883 176.300 -0.070 0.000 1.121 3360 M CA 0.219 55.480 55.300 -0.065 0.000 1.019 3360 M CB 0.240 32.796 32.600 -0.073 0.000 1.485 3360 M HN -0.266 nan 8.290 nan 0.000 0.484 3361 Q N 1.801 121.578 119.800 -0.039 0.000 2.452 3361 Q HA -0.140 4.200 4.340 0.001 0.000 0.318 3361 Q C -0.235 175.779 176.000 0.024 0.000 1.386 3361 Q CA 0.660 56.459 55.803 -0.008 0.000 0.872 3361 Q CB -1.719 27.027 28.738 0.014 0.000 1.151 3361 Q HN 0.781 nan 8.270 nan 0.000 0.417 3362 M N 2.133 121.758 119.600 0.042 0.000 2.260 3362 M HA 0.005 4.486 4.480 0.001 0.000 0.348 3362 M C 0.463 176.938 176.300 0.290 0.000 1.342 3362 M CA 0.556 55.931 55.300 0.125 0.000 1.040 3362 M CB 0.360 33.050 32.600 0.149 0.000 1.810 3362 M HN 0.285 nan 8.290 nan 0.000 0.453 3363 D N 4.144 124.702 120.400 0.262 0.000 2.437 3363 D HA 0.230 4.871 4.640 0.001 0.000 0.259 3363 D C 0.250 176.610 176.300 0.100 0.000 1.118 3363 D CA -0.497 53.668 54.000 0.275 0.000 1.017 3363 D CB 0.701 41.697 40.800 0.327 0.000 1.120 3363 D HN 0.571 nan 8.370 nan 0.000 0.541 3364 K N -0.825 119.595 120.400 0.033 0.000 2.147 3364 K HA -0.093 4.228 4.320 0.001 0.000 0.205 3364 K C 1.772 178.297 176.600 -0.124 0.000 1.049 3364 K CA 1.363 57.565 56.287 -0.142 0.000 0.936 3364 K CB -0.247 32.227 32.500 -0.043 0.000 0.722 3364 K HN 0.443 nan 8.250 nan 0.000 0.446 3365 T N 1.270 115.768 114.554 -0.094 0.000 2.777 3365 T HA -0.111 4.240 4.350 0.001 0.000 0.266 3365 T C 1.546 176.136 174.700 -0.185 0.000 1.040 3365 T CA 1.243 63.207 62.100 -0.227 0.000 1.141 3365 T CB -0.076 68.450 68.868 -0.571 0.000 0.868 3365 T HN 0.316 nan 8.240 nan 0.000 0.444 3366 E N 0.617 120.782 120.200 -0.059 0.000 2.077 3366 E HA -0.084 4.267 4.350 0.001 0.000 0.193 3366 E C 2.135 178.728 176.600 -0.011 0.000 0.989 3366 E CA 0.745 57.173 56.400 0.047 0.000 0.800 3366 E CB -0.230 29.573 29.700 0.172 0.000 0.746 3366 E HN 0.232 nan 8.360 nan 0.000 0.452 3367 L N 0.745 121.904 121.223 -0.106 0.000 2.046 3367 L HA -0.057 4.283 4.340 0.001 0.000 0.208 3367 L C 2.187 178.989 176.870 -0.113 0.000 1.077 3367 L CA 2.230 56.962 54.840 -0.181 0.000 0.747 3367 L CB -0.840 40.939 42.059 -0.467 0.000 0.896 3367 L HN 0.093 nan 8.230 nan 0.000 0.432 3368 G N -1.134 107.619 108.800 -0.078 0.000 2.446 3368 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 3368 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 3368 G C 1.572 176.531 174.900 0.098 0.000 1.168 3368 G CA 1.049 46.178 45.100 0.048 0.000 0.771 3368 G HN 0.549 nan 8.290 nan 0.000 0.551 3369 C N 0.193 119.523 119.300 0.051 0.000 2.429 3369 C HA 0.090 4.551 4.460 0.001 0.000 0.277 3369 C C 2.917 177.978 174.990 0.118 0.000 1.262 3369 C CA 0.467 59.544 59.018 0.099 0.000 1.733 3369 C CB -1.064 26.741 27.740 0.107 0.000 2.010 3369 C HN 0.428 nan 8.230 nan 0.000 0.483 3370 L N 0.208 121.473 121.223 0.070 0.000 2.046 3370 L HA -0.149 4.191 4.340 0.001 0.000 0.208 3370 L C 2.871 179.758 176.870 0.029 0.000 1.077 3370 L CA 1.514 56.379 54.840 0.042 0.000 0.747 3370 L CB -0.606 41.446 42.059 -0.012 0.000 0.896 3370 L HN 0.352 nan 8.230 nan 0.000 0.432 3371 R N -0.201 120.306 120.500 0.011 0.000 2.092 3371 R HA -0.095 4.246 4.340 0.001 0.000 0.231 3371 R C 2.421 178.827 176.300 0.177 0.000 1.119 3371 R CA 1.177 57.270 56.100 -0.012 0.000 0.970 3371 R CB -0.419 29.756 30.300 -0.209 0.000 0.864 3371 R HN 0.334 nan 8.270 nan 0.000 0.440 3372 A N 1.221 124.177 122.820 0.228 0.000 1.930 3372 A HA -0.121 4.199 4.320 0.001 0.000 0.217 3372 A C 2.118 179.748 177.584 0.077 0.000 1.175 3372 A CA 1.111 53.201 52.037 0.088 0.000 0.627 3372 A CB -0.398 18.660 19.000 0.097 0.000 0.815 3372 A HN 0.168 nan 8.150 nan 0.000 0.443 3373 I N -0.590 120.079 120.570 0.164 0.000 2.226 3373 I HA -0.204 3.967 4.170 0.001 0.000 0.245 3373 I C 2.339 178.544 176.117 0.146 0.000 1.100 3373 I CA 1.002 62.429 61.300 0.212 0.000 1.374 3373 I CB -0.243 37.875 38.000 0.197 0.000 1.057 3373 I HN 0.152 nan 8.210 nan 0.000 0.413 3374 V N 0.720 120.678 119.914 0.074 0.000 2.343 3374 V HA -0.285 3.835 4.120 0.001 0.000 0.247 3374 V C 2.388 178.507 176.094 0.042 0.000 1.051 3374 V CA 1.742 64.062 62.300 0.034 0.000 1.036 3374 V CB -0.529 31.278 31.823 -0.027 0.000 0.654 3374 V HN 0.362 nan 8.190 nan 0.000 0.451 3375 L N -0.179 121.049 121.223 0.008 0.000 1.989 3375 L HA -0.072 4.268 4.340 0.001 0.000 0.211 3375 L C 1.267 178.137 176.870 0.000 0.000 1.071 3375 L CA 1.792 56.593 54.840 -0.065 0.000 0.749 3375 L CB -0.604 41.290 42.059 -0.276 0.000 0.890 3375 L HN 0.290 nan 8.230 nan 0.000 0.431 3376 F N 1.015 121.052 119.950 0.145 0.000 2.661 3376 F HA 0.131 4.658 4.527 0.001 0.000 0.356 3376 F C 0.541 176.408 175.800 0.111 0.000 1.244 3376 F CA -0.607 57.474 58.000 0.136 0.000 1.290 3376 F CB -0.737 38.332 39.000 0.114 0.000 1.677 3376 F HN 0.174 nan 8.300 nan 0.000 0.649 3377 N N 4.171 123.024 118.700 0.255 0.000 2.500 3377 N HA 0.155 4.895 4.740 0.001 0.000 0.236 3377 N C -1.593 174.008 175.510 0.151 0.000 1.022 3377 N CA -2.667 50.485 53.050 0.170 0.000 0.935 3377 N CB 0.988 39.545 38.487 0.117 0.000 1.147 3377 N HN 0.042 nan 8.380 nan 0.000 0.512 3378 P HA -0.015 nan 4.420 nan 0.000 0.234 3378 P C -0.222 177.123 177.300 0.075 0.000 1.167 3378 P CA 0.800 63.959 63.100 0.098 0.000 0.763 3378 P CB 0.559 32.309 31.700 0.083 0.000 0.835 3379 D N -0.451 119.992 120.400 0.073 0.000 2.349 3379 D HA 0.025 4.666 4.640 0.001 0.000 0.215 3379 D C 0.380 176.714 176.300 0.057 0.000 1.016 3379 D CA 0.348 54.381 54.000 0.056 0.000 0.870 3379 D CB 0.014 40.841 40.800 0.046 0.000 0.917 3379 D HN 0.117 nan 8.370 nan 0.000 0.524 3380 S N 2.180 117.923 115.700 0.071 0.000 2.544 3380 S HA -0.003 4.468 4.470 0.001 0.000 0.290 3380 S C 0.617 175.256 174.600 0.065 0.000 1.276 3380 S CA -0.081 58.164 58.200 0.074 0.000 1.075 3380 S CB 0.863 64.121 63.200 0.097 0.000 0.849 3380 S HN 0.007 nan 8.310 nan 0.000 0.494 3381 K N 1.878 122.313 120.400 0.059 0.000 2.401 3381 K HA 0.293 4.613 4.320 0.001 0.000 0.278 3381 K C 1.421 178.053 176.600 0.053 0.000 1.018 3381 K CA 0.696 57.014 56.287 0.051 0.000 0.981 3381 K CB 0.347 32.876 32.500 0.047 0.000 0.933 3381 K HN 0.992 nan 8.250 nan 0.000 0.477 3382 G N 0.846 109.672 108.800 0.044 0.000 2.217 3382 G HA2 -0.249 3.712 3.960 0.001 0.000 0.246 3382 G HA3 -0.249 3.712 3.960 0.001 0.000 0.246 3382 G C -0.082 174.843 174.900 0.041 0.000 0.990 3382 G CA -0.372 44.753 45.100 0.042 0.000 0.627 3382 G HN 0.410 nan 8.290 nan 0.000 0.522 3383 L N 2.277 123.528 121.223 0.046 0.000 2.540 3383 L HA 0.360 4.701 4.340 0.001 0.000 0.276 3383 L C 2.092 178.979 176.870 0.029 0.000 1.212 3383 L CA 1.327 56.194 54.840 0.044 0.000 0.893 3383 L CB 1.180 43.270 42.059 0.053 0.000 1.138 3383 L HN 0.547 nan 8.230 nan 0.000 0.491 3384 S N 1.821 117.533 115.700 0.021 0.000 2.436 3384 S HA -0.022 4.449 4.470 0.001 0.000 0.228 3384 S C 0.543 175.147 174.600 0.007 0.000 1.014 3384 S CA 0.600 58.807 58.200 0.011 0.000 0.950 3384 S CB -0.370 62.833 63.200 0.005 0.000 0.784 3384 S HN 0.798 nan 8.310 nan 0.000 0.504 3385 N N 0.348 119.051 118.700 0.007 0.000 2.726 3385 N HA 0.384 5.124 4.740 0.001 0.000 0.253 3385 N C -2.241 173.271 175.510 0.004 0.000 1.530 3385 N CA -1.704 51.345 53.050 -0.001 0.000 0.772 3385 N CB 1.250 39.729 38.487 -0.014 0.000 1.220 3385 N HN 0.031 nan 8.380 nan 0.000 0.508 3386 P HA -0.219 nan 4.420 nan 0.000 0.219 3386 P C 1.165 178.470 177.300 0.008 0.000 1.146 3386 P CA 1.173 64.287 63.100 0.023 0.000 0.808 3386 P CB 0.284 32.000 31.700 0.027 0.000 0.779 3387 A N 0.538 123.355 122.820 -0.006 0.000 1.902 3387 A HA -0.213 4.108 4.320 0.001 0.000 0.217 3387 A C 2.394 179.950 177.584 -0.047 0.000 1.181 3387 A CA 2.053 54.078 52.037 -0.020 0.000 0.623 3387 A CB -1.250 17.737 19.000 -0.021 0.000 0.818 3387 A HN 0.166 nan 8.150 nan 0.000 0.443 3388 E N -0.016 120.151 120.200 -0.054 0.000 2.072 3388 E HA -0.102 4.249 4.350 0.001 0.000 0.191 3388 E C 1.794 178.314 176.600 -0.134 0.000 0.985 3388 E CA 1.542 57.885 56.400 -0.095 0.000 0.801 3388 E CB -0.426 29.226 29.700 -0.080 0.000 0.750 3388 E HN 0.241 nan 8.360 nan 0.000 0.452 3389 V N 0.911 120.781 119.914 -0.072 0.000 2.427 3389 V HA -0.206 3.914 4.120 0.001 0.000 0.248 3389 V C 2.439 178.493 176.094 -0.067 0.000 1.051 3389 V CA 2.118 64.386 62.300 -0.052 0.000 1.048 3389 V CB -0.555 31.321 31.823 0.088 0.000 0.666 3389 V HN 0.393 nan 8.190 nan 0.000 0.456 3390 E N 0.321 120.503 120.200 -0.030 0.000 2.077 3390 E HA -0.224 4.127 4.350 0.001 0.000 0.193 3390 E C 2.233 178.784 176.600 -0.082 0.000 0.989 3390 E CA 1.341 57.735 56.400 -0.010 0.000 0.800 3390 E CB -0.205 29.501 29.700 0.010 0.000 0.746 3390 E HN 0.569 nan 8.360 nan 0.000 0.452 3391 A N 0.921 123.661 122.820 -0.133 0.000 1.933 3391 A HA -0.139 4.182 4.320 0.001 0.000 0.218 3391 A C 2.176 179.593 177.584 -0.279 0.000 1.175 3391 A CA 1.053 52.979 52.037 -0.185 0.000 0.628 3391 A CB -0.568 18.326 19.000 -0.176 0.000 0.814 3391 A HN 0.300 nan 8.150 nan 0.000 0.444 3392 L N -1.061 119.927 121.223 -0.392 0.000 2.056 3392 L HA -0.158 4.182 4.340 0.001 0.000 0.207 3392 L C 2.781 179.412 176.870 -0.398 0.000 1.078 3392 L CA 1.692 56.158 54.840 -0.624 0.000 0.749 3392 L CB -0.472 40.776 42.059 -1.352 0.000 0.901 3392 L HN 0.505 nan 8.230 nan 0.000 0.433 3393 R N 0.740 121.125 120.500 -0.192 0.000 2.081 3393 R HA -0.195 4.145 4.340 0.001 0.000 0.235 3393 R C 2.041 178.233 176.300 -0.181 0.000 1.131 3393 R CA 1.759 57.902 56.100 0.072 0.000 0.960 3393 R CB -0.148 30.273 30.300 0.200 0.000 0.856 3393 R HN 0.409 nan 8.270 nan 0.000 0.436 3394 E N 0.382 120.327 120.200 -0.425 0.000 2.110 3394 E HA -0.196 4.154 4.350 0.001 0.000 0.193 3394 E C 2.004 178.142 176.600 -0.771 0.000 0.988 3394 E CA 1.401 57.173 56.400 -1.047 0.000 0.804 3394 E CB 0.019 29.410 29.700 -0.515 0.000 0.745 3394 E HN 0.402 nan 8.360 nan 0.000 0.458 3395 K N 0.491 120.662 120.400 -0.381 0.000 2.097 3395 K HA -0.093 4.227 4.320 0.001 0.000 0.205 3395 K C 2.163 178.691 176.600 -0.119 0.000 1.050 3395 K CA 0.917 57.070 56.287 -0.223 0.000 0.938 3395 K CB 0.032 32.421 32.500 -0.185 0.000 0.718 3395 K HN -0.032 nan 8.250 nan 0.000 0.442 3396 V N 1.124 121.005 119.914 -0.056 0.000 2.307 3396 V HA -0.256 3.865 4.120 0.001 0.000 0.245 3396 V C 2.172 178.372 176.094 0.178 0.000 1.045 3396 V CA 1.759 64.122 62.300 0.105 0.000 1.024 3396 V CB -0.657 31.306 31.823 0.234 0.000 0.651 3396 V HN 0.351 nan 8.190 nan 0.000 0.449 3397 Y N 0.813 121.221 120.300 0.181 0.000 2.509 3397 Y HA 0.317 4.867 4.550 0.001 0.000 0.293 3397 Y C 2.230 178.224 175.900 0.156 0.000 1.133 3397 Y CA 0.570 58.837 58.100 0.278 0.000 1.283 3397 Y CB -1.166 37.511 38.460 0.362 0.000 1.001 3397 Y HN 0.068 nan 8.280 nan 0.000 0.555 3398 A N 0.514 123.408 122.820 0.123 0.000 1.897 3398 A HA -0.101 4.219 4.320 0.001 0.000 0.215 3398 A C 2.383 179.970 177.584 0.005 0.000 1.181 3398 A CA 1.639 53.702 52.037 0.043 0.000 0.620 3398 A CB -1.091 17.881 19.000 -0.046 0.000 0.821 3398 A HN 0.449 nan 8.150 nan 0.000 0.443 3399 S N -0.399 115.320 115.700 0.031 0.000 2.368 3399 S HA -0.123 4.348 4.470 0.001 0.000 0.224 3399 S C 1.869 176.522 174.600 0.088 0.000 1.029 3399 S CA 1.385 59.613 58.200 0.047 0.000 0.988 3399 S CB -0.406 62.822 63.200 0.047 0.000 0.838 3399 S HN 0.487 nan 8.310 nan 0.000 0.462 3400 L N 2.132 123.437 121.223 0.136 0.000 2.046 3400 L HA -0.069 4.272 4.340 0.001 0.000 0.208 3400 L C 2.264 179.190 176.870 0.093 0.000 1.077 3400 L CA 2.000 56.970 54.840 0.218 0.000 0.747 3400 L CB -0.695 41.593 42.059 0.382 0.000 0.896 3400 L HN 0.348 nan 8.230 nan 0.000 0.432 3401 E N -0.561 119.439 120.200 -0.333 0.000 2.077 3401 E HA -0.233 4.117 4.350 0.001 0.000 0.193 3401 E C 2.084 178.541 176.600 -0.239 0.000 0.989 3401 E CA 1.204 57.133 56.400 -0.784 0.000 0.800 3401 E CB -0.226 28.724 29.700 -1.250 0.000 0.746 3401 E HN 0.600 nan 8.360 nan 0.000 0.452 3402 A N 0.270 123.030 122.820 -0.101 0.000 1.933 3402 A HA -0.208 4.113 4.320 0.001 0.000 0.218 3402 A C 2.070 179.698 177.584 0.075 0.000 1.175 3402 A CA 1.532 53.566 52.037 -0.005 0.000 0.628 3402 A CB -0.964 18.045 19.000 0.016 0.000 0.814 3402 A HN 0.614 nan 8.150 nan 0.000 0.444 3403 Y N 0.254 120.558 120.300 0.008 0.000 2.145 3403 Y HA -0.282 4.269 4.550 0.001 0.000 0.286 3403 Y C 2.555 178.525 175.900 0.116 0.000 1.145 3403 Y CA 1.615 59.745 58.100 0.050 0.000 1.148 3403 Y CB -0.847 37.653 38.460 0.066 0.000 0.981 3403 Y HN 0.371 nan 8.280 nan 0.000 0.507 3404 C N 0.881 120.241 119.300 0.100 0.000 2.425 3404 C HA -0.154 4.307 4.460 0.001 0.000 0.277 3404 C C 2.613 177.641 174.990 0.063 0.000 1.280 3404 C CA 1.408 60.504 59.018 0.130 0.000 1.744 3404 C CB -1.016 26.869 27.740 0.243 0.000 1.989 3404 C HN 0.533 nan 8.230 nan 0.000 0.491 3405 K N -0.534 119.879 120.400 0.021 0.000 2.097 3405 K HA -0.162 4.159 4.320 0.001 0.000 0.205 3405 K C 2.168 178.759 176.600 -0.016 0.000 1.050 3405 K CA 1.129 57.421 56.287 0.009 0.000 0.938 3405 K CB -0.311 32.187 32.500 -0.004 0.000 0.718 3405 K HN 0.629 nan 8.250 nan 0.000 0.442 3406 H N 1.039 120.031 119.070 -0.130 0.000 2.329 3406 H HA -0.008 4.549 4.556 0.001 0.000 0.306 3406 H C 1.990 177.158 175.328 -0.267 0.000 1.062 3406 H CA 1.550 57.503 56.048 -0.159 0.000 1.364 3406 H CB 0.395 30.077 29.762 -0.133 0.000 1.409 3406 H HN -0.121 nan 8.280 nan 0.000 0.519 3407 K N 0.215 120.466 120.400 -0.248 0.000 2.057 3407 K HA -0.132 4.188 4.320 0.001 0.000 0.207 3407 K C 0.021 176.154 176.600 -0.778 0.000 1.049 3407 K CA 1.309 57.215 56.287 -0.635 0.000 0.931 3407 K CB -0.116 31.643 32.500 -1.235 0.000 0.714 3407 K HN 0.288 nan 8.250 nan 0.000 0.440 3408 Y N -0.105 120.113 120.300 -0.135 0.000 2.562 3408 Y HA 0.279 4.830 4.550 0.002 0.000 0.363 3408 Y C -1.982 173.884 175.900 -0.058 0.000 0.991 3408 Y CA -2.082 55.974 58.100 -0.073 0.000 1.121 3408 Y CB 1.219 39.653 38.460 -0.043 0.000 1.159 3408 Y HN 0.095 nan 8.280 nan 0.000 0.651 3409 P HA -0.181 nan 4.420 nan 0.000 0.225 3409 P C 0.978 178.289 177.300 0.017 0.000 1.148 3409 P CA 1.316 64.409 63.100 -0.011 0.000 0.779 3409 P CB 0.645 32.299 31.700 -0.077 0.000 0.780 3410 E N -0.261 119.962 120.200 0.039 0.000 2.489 3410 E HA -0.005 4.345 4.350 0.001 0.000 0.193 3410 E C 0.646 177.274 176.600 0.047 0.000 1.057 3410 E CA 0.325 56.746 56.400 0.036 0.000 0.866 3410 E CB -0.216 29.505 29.700 0.033 0.000 0.916 3410 E HN 0.299 nan 8.360 nan 0.000 0.500 3411 Q N 0.624 120.467 119.800 0.071 0.000 2.721 3411 Q HA 0.177 4.518 4.340 0.001 0.000 0.257 3411 Q C -1.882 174.153 176.000 0.058 0.000 1.070 3411 Q CA -1.601 54.234 55.803 0.053 0.000 0.910 3411 Q CB 1.221 29.982 28.738 0.039 0.000 1.163 3411 Q HN 0.158 nan 8.270 nan 0.000 0.501 3412 P HA -0.171 nan 4.420 nan 0.000 0.218 3412 P C 0.865 178.207 177.300 0.070 0.000 1.148 3412 P CA 1.226 64.358 63.100 0.054 0.000 0.822 3412 P CB 0.314 32.036 31.700 0.037 0.000 0.784 3413 G N -0.524 108.307 108.800 0.050 0.000 3.233 3413 G HA2 -0.021 3.940 3.960 0.001 0.000 0.227 3413 G HA3 -0.021 3.940 3.960 0.001 0.000 0.227 3413 G C 1.639 176.568 174.900 0.049 0.000 1.175 3413 G CA -0.278 44.851 45.100 0.049 0.000 0.781 3413 G HN 0.204 nan 8.290 nan 0.000 0.542 3414 R N -0.481 120.057 120.500 0.063 0.000 2.081 3414 R HA -0.092 4.249 4.340 0.001 0.000 0.235 3414 R C 2.017 178.385 176.300 0.114 0.000 1.131 3414 R CA 1.139 57.264 56.100 0.043 0.000 0.960 3414 R CB -0.342 29.960 30.300 0.003 0.000 0.856 3414 R HN 0.321 nan 8.270 nan 0.000 0.436 3415 F N 1.101 121.064 119.950 0.020 0.000 2.095 3415 F HA -0.173 4.355 4.527 0.001 0.000 0.298 3415 F C 2.064 177.868 175.800 0.007 0.000 1.104 3415 F CA 1.584 59.606 58.000 0.037 0.000 1.232 3415 F CB -0.783 38.249 39.000 0.053 0.000 0.987 3415 F HN 0.095 nan 8.300 nan 0.000 0.475 3416 A N 0.003 122.754 122.820 -0.115 0.000 1.933 3416 A HA -0.225 4.095 4.320 0.001 0.000 0.218 3416 A C 2.338 179.812 177.584 -0.183 0.000 1.175 3416 A CA 1.778 53.669 52.037 -0.242 0.000 0.628 3416 A CB -0.886 18.055 19.000 -0.099 0.000 0.814 3416 A HN 0.479 nan 8.150 nan 0.000 0.444 3417 K N -0.282 120.060 120.400 -0.097 0.000 2.103 3417 K HA -0.110 4.211 4.320 0.001 0.000 0.207 3417 K C 1.841 178.383 176.600 -0.097 0.000 1.048 3417 K CA 1.435 57.673 56.287 -0.081 0.000 0.930 3417 K CB -0.313 32.155 32.500 -0.053 0.000 0.716 3417 K HN 0.504 nan 8.250 nan 0.000 0.444 3418 L N 0.712 121.877 121.223 -0.097 0.000 2.027 3418 L HA -0.189 4.151 4.340 0.001 0.000 0.206 3418 L C 2.371 179.158 176.870 -0.137 0.000 1.074 3418 L CA 1.061 55.850 54.840 -0.084 0.000 0.745 3418 L CB -0.418 41.631 42.059 -0.017 0.000 0.898 3418 L HN 0.224 nan 8.230 nan 0.000 0.433 3419 L N -0.394 120.681 121.223 -0.247 0.000 2.131 3419 L HA -0.206 4.135 4.340 0.001 0.000 0.210 3419 L C 2.194 178.956 176.870 -0.180 0.000 1.092 3419 L CA 1.005 55.689 54.840 -0.260 0.000 0.759 3419 L CB -0.398 41.401 42.059 -0.434 0.000 0.903 3419 L HN 0.320 nan 8.230 nan 0.000 0.435 3420 L N -0.383 120.743 121.223 -0.161 0.000 2.650 3420 L HA -0.038 4.302 4.340 0.001 0.000 0.235 3420 L C 1.951 178.762 176.870 -0.098 0.000 1.149 3420 L CA -0.047 54.722 54.840 -0.119 0.000 0.887 3420 L CB -0.308 41.688 42.059 -0.105 0.000 1.021 3420 L HN 0.200 nan 8.230 nan 0.000 0.441 3421 R N -0.417 120.024 120.500 -0.099 0.000 2.312 3421 R HA 0.165 4.505 4.340 0.001 0.000 0.205 3421 R C 1.896 178.140 176.300 -0.095 0.000 0.904 3421 R CA 0.333 56.378 56.100 -0.091 0.000 1.052 3421 R CB -0.255 29.993 30.300 -0.087 0.000 1.014 3421 R HN 0.353 nan 8.270 nan 0.000 0.503 3422 L N 0.655 121.821 121.223 -0.095 0.000 2.141 3422 L HA -0.057 4.283 4.340 0.001 0.000 0.209 3422 L C -0.673 176.147 176.870 -0.083 0.000 1.094 3422 L CA 1.236 56.023 54.840 -0.088 0.000 0.763 3422 L CB -1.204 40.808 42.059 -0.079 0.000 0.908 3422 L HN 0.054 nan 8.230 nan 0.000 0.437 3423 P HA -0.088 nan 4.420 nan 0.000 0.217 3423 P C 1.536 178.793 177.300 -0.073 0.000 1.151 3423 P CA 1.421 64.480 63.100 -0.069 0.000 0.828 3423 P CB 0.078 31.740 31.700 -0.063 0.000 0.788 3424 A N -0.406 122.367 122.820 -0.078 0.000 1.902 3424 A HA -0.177 4.144 4.320 0.001 0.000 0.217 3424 A C 2.119 179.644 177.584 -0.098 0.000 1.181 3424 A CA 1.401 53.389 52.037 -0.082 0.000 0.623 3424 A CB -1.670 17.280 19.000 -0.083 0.000 0.818 3424 A HN 0.143 nan 8.150 nan 0.000 0.443 3425 L N -0.270 120.886 121.223 -0.111 0.000 2.046 3425 L HA -0.134 4.206 4.340 0.001 0.000 0.208 3425 L C 2.410 179.203 176.870 -0.129 0.000 1.077 3425 L CA 2.468 57.227 54.840 -0.136 0.000 0.747 3425 L CB -0.587 41.386 42.059 -0.143 0.000 0.896 3425 L HN 0.414 nan 8.230 nan 0.000 0.432 3426 R N -0.662 119.774 120.500 -0.106 0.000 2.073 3426 R HA -0.153 4.187 4.340 0.001 0.000 0.234 3426 R C 2.569 178.814 176.300 -0.093 0.000 1.134 3426 R CA 1.997 58.039 56.100 -0.097 0.000 0.952 3426 R CB -1.152 29.105 30.300 -0.072 0.000 0.850 3426 R HN 0.508 nan 8.270 nan 0.000 0.433 3427 S N -0.487 115.165 115.700 -0.080 0.000 2.356 3427 S HA -0.062 4.409 4.470 0.001 0.000 0.223 3427 S C 1.962 176.516 174.600 -0.076 0.000 1.032 3427 S CA 1.492 59.652 58.200 -0.068 0.000 1.005 3427 S CB -0.287 62.878 63.200 -0.057 0.000 0.867 3427 S HN 0.411 nan 8.310 nan 0.000 0.449 3428 I N 1.193 121.708 120.570 -0.093 0.000 2.286 3428 I HA -0.079 4.092 4.170 0.001 0.000 0.248 3428 I C 2.658 178.702 176.117 -0.123 0.000 1.115 3428 I CA 1.073 62.312 61.300 -0.101 0.000 1.392 3428 I CB -0.787 37.142 38.000 -0.119 0.000 1.065 3428 I HN 0.454 nan 8.210 nan 0.000 0.418 3429 G N 1.005 109.715 108.800 -0.152 0.000 2.418 3429 G HA2 -0.186 3.774 3.960 0.001 0.000 0.217 3429 G HA3 -0.186 3.774 3.960 0.001 0.000 0.217 3429 G C 1.710 176.496 174.900 -0.191 0.000 1.158 3429 G CA 0.444 45.422 45.100 -0.203 0.000 0.771 3429 G HN 0.261 nan 8.290 nan 0.000 0.545 3430 L N -0.124 121.020 121.223 -0.132 0.000 2.083 3430 L HA -0.020 4.320 4.340 0.001 0.000 0.209 3430 L C 2.765 179.600 176.870 -0.058 0.000 1.083 3430 L CA 1.365 56.150 54.840 -0.092 0.000 0.752 3430 L CB -0.212 41.812 42.059 -0.057 0.000 0.899 3430 L HN 0.169 nan 8.230 nan 0.000 0.433 3431 K N -0.180 120.195 120.400 -0.042 0.000 2.103 3431 K HA -0.161 4.159 4.320 0.001 0.000 0.204 3431 K C 2.189 178.830 176.600 0.069 0.000 1.052 3431 K CA 1.496 57.799 56.287 0.027 0.000 0.945 3431 K CB -0.861 31.655 32.500 0.027 0.000 0.722 3431 K HN 0.303 nan 8.250 nan 0.000 0.443 3432 C N 0.170 119.437 119.300 -0.056 0.000 2.429 3432 C HA 0.028 4.489 4.460 0.001 0.000 0.277 3432 C C 2.428 177.346 174.990 -0.119 0.000 1.262 3432 C CA 0.625 59.583 59.018 -0.101 0.000 1.733 3432 C CB -1.076 26.582 27.740 -0.138 0.000 2.010 3432 C HN 0.635 nan 8.230 nan 0.000 0.483 3433 L N 0.504 121.611 121.223 -0.194 0.000 2.042 3433 L HA -0.172 4.169 4.340 0.001 0.000 0.210 3433 L C 2.724 179.471 176.870 -0.205 0.000 1.076 3433 L CA 2.113 56.775 54.840 -0.297 0.000 0.749 3433 L CB -0.614 41.270 42.059 -0.291 0.000 0.893 3433 L HN 0.496 nan 8.230 nan 0.000 0.432 3434 E N -1.208 118.979 120.200 -0.023 0.000 2.085 3434 E HA -0.256 4.094 4.350 0.001 0.000 0.194 3434 E C 2.044 178.611 176.600 -0.054 0.000 0.994 3434 E CA 1.185 57.618 56.400 0.055 0.000 0.801 3434 E CB -0.140 29.561 29.700 0.002 0.000 0.743 3434 E HN 0.620 nan 8.360 nan 0.000 0.453 3435 H N 0.345 119.273 119.070 -0.235 0.000 2.353 3435 H HA -0.077 4.479 4.556 0.001 0.000 0.300 3435 H C 2.383 177.198 175.328 -0.856 0.000 1.090 3435 H CA 1.067 56.802 56.048 -0.521 0.000 1.327 3435 H CB 0.006 29.475 29.762 -0.488 0.000 1.383 3435 H HN 0.153 nan 8.280 nan 0.000 0.508 3436 L N -0.249 120.753 121.223 -0.369 0.000 2.083 3436 L HA -0.179 4.162 4.340 0.001 0.000 0.209 3436 L C 2.430 179.270 176.870 -0.050 0.000 1.083 3436 L CA 1.093 55.811 54.840 -0.203 0.000 0.752 3436 L CB -0.554 41.439 42.059 -0.110 0.000 0.899 3436 L HN 0.177 nan 8.230 nan 0.000 0.433 3437 F N -1.281 118.669 119.950 0.001 0.000 2.186 3437 F HA -0.271 4.257 4.527 0.001 0.000 0.299 3437 F C 2.408 178.256 175.800 0.080 0.000 1.090 3437 F CA 0.797 58.830 58.000 0.054 0.000 1.307 3437 F CB -0.202 38.827 39.000 0.049 0.000 1.019 3437 F HN 0.003 nan 8.300 nan 0.000 0.489 3438 F N 0.326 120.302 119.950 0.044 0.000 2.146 3438 F HA -0.182 4.346 4.527 0.001 0.000 0.298 3438 F C 1.993 177.881 175.800 0.147 0.000 1.096 3438 F CA 1.261 59.267 58.000 0.010 0.000 1.275 3438 F CB -0.923 37.997 39.000 -0.133 0.000 1.008 3438 F HN -0.097 nan 8.300 nan 0.000 0.480 3439 F N 0.417 120.419 119.950 0.087 0.000 2.126 3439 F HA -0.255 4.273 4.527 0.001 0.000 0.299 3439 F C 2.592 178.362 175.800 -0.049 0.000 1.096 3439 F CA 1.239 59.225 58.000 -0.024 0.000 1.255 3439 F CB -0.511 38.532 39.000 0.072 0.000 0.997 3439 F HN -0.057 nan 8.300 nan 0.000 0.479 3440 K N 0.830 121.363 120.400 0.222 0.000 2.025 3440 K HA -0.211 4.110 4.320 0.001 0.000 0.207 3440 K C 2.067 178.707 176.600 0.068 0.000 1.049 3440 K CA 1.065 57.444 56.287 0.152 0.000 0.933 3440 K CB -0.338 32.288 32.500 0.209 0.000 0.714 3440 K HN 0.125 nan 8.250 nan 0.000 0.438 3441 L N 1.910 123.156 121.223 0.039 0.000 1.956 3441 L HA -0.209 4.131 4.340 0.001 0.000 0.216 3441 L C 2.081 178.893 176.870 -0.096 0.000 1.073 3441 L CA 1.796 56.622 54.840 -0.024 0.000 0.762 3441 L CB -0.499 41.549 42.059 -0.019 0.000 0.889 3441 L HN 0.279 nan 8.230 nan 0.000 0.433 3442 I N -0.556 119.871 120.570 -0.238 0.000 2.127 3442 I HA -0.172 3.999 4.170 0.001 0.000 0.241 3442 I C 1.722 177.781 176.117 -0.097 0.000 1.075 3442 I CA 1.354 62.525 61.300 -0.214 0.000 1.334 3442 I CB -0.842 36.958 38.000 -0.332 0.000 1.040 3442 I HN 0.605 nan 8.210 nan 0.000 0.405 3443 G N 1.557 110.319 108.800 -0.064 0.000 2.140 3443 G HA2 -0.225 3.735 3.960 0.001 0.000 0.211 3443 G HA3 -0.225 3.735 3.960 0.001 0.000 0.211 3443 G C 0.148 175.028 174.900 -0.032 0.000 1.013 3443 G CA 0.445 45.531 45.100 -0.023 0.000 0.705 3443 G HN 0.610 nan 8.290 nan 0.000 0.508 3444 D N -0.493 119.875 120.400 -0.052 0.000 2.368 3444 D HA 0.341 4.982 4.640 0.001 0.000 0.218 3444 D C 0.672 176.921 176.300 -0.084 0.000 1.112 3444 D CA 0.437 54.401 54.000 -0.062 0.000 0.834 3444 D CB 0.437 41.197 40.800 -0.068 0.000 0.953 3444 D HN 0.209 nan 8.370 nan 0.000 0.505 3445 T N 1.028 115.536 114.554 -0.077 0.000 2.928 3445 T HA 0.439 4.790 4.350 0.001 0.000 0.296 3445 T C -2.757 171.921 174.700 -0.037 0.000 1.000 3445 T CA -1.378 60.659 62.100 -0.106 0.000 0.989 3445 T CB 1.974 70.700 68.868 -0.236 0.000 1.005 3445 T HN -0.177 nan 8.240 nan 0.000 0.442 3446 P HA 0.330 nan 4.420 nan 0.000 0.264 3446 P C -0.862 176.451 177.300 0.022 0.000 1.193 3446 P CA -0.111 62.988 63.100 -0.001 0.000 0.763 3446 P CB 0.333 32.029 31.700 -0.007 0.000 0.810 3447 I N 2.742 123.338 120.570 0.042 0.000 2.468 3447 I HA 0.201 4.371 4.170 0.001 0.000 0.284 3447 I C 0.207 176.362 176.117 0.063 0.000 1.038 3447 I CA -0.789 60.549 61.300 0.063 0.000 1.083 3447 I CB 1.603 39.654 38.000 0.085 0.000 1.223 3447 I HN 0.194 nan 8.210 nan 0.000 0.443 3448 D N 3.347 123.790 120.400 0.071 0.000 2.354 3448 D HA 0.009 4.650 4.640 0.001 0.000 0.238 3448 D C 1.513 177.874 176.300 0.102 0.000 1.250 3448 D CA 0.306 54.360 54.000 0.090 0.000 0.911 3448 D CB 1.064 41.936 40.800 0.120 0.000 1.163 3448 D HN 0.663 nan 8.370 nan 0.000 0.456 3449 T N -1.569 113.058 114.554 0.121 0.000 2.635 3449 T HA -0.240 4.111 4.350 0.001 0.000 0.267 3449 T C 1.992 176.779 174.700 0.145 0.000 1.040 3449 T CA 0.974 63.142 62.100 0.115 0.000 1.156 3449 T CB -0.696 68.235 68.868 0.105 0.000 0.863 3449 T HN 0.482 nan 8.240 nan 0.000 0.430 3450 F N 0.831 120.760 119.950 -0.036 0.000 2.146 3450 F HA 0.028 4.555 4.527 0.001 0.000 0.298 3450 F C 2.290 177.933 175.800 -0.262 0.000 1.096 3450 F CA 0.465 58.333 58.000 -0.221 0.000 1.275 3450 F CB -0.067 38.639 39.000 -0.491 0.000 1.008 3450 F HN 0.140 nan 8.300 nan 0.000 0.480 3451 L N 0.597 121.789 121.223 -0.051 0.000 2.046 3451 L HA -0.245 4.096 4.340 0.001 0.000 0.208 3451 L C 2.261 179.063 176.870 -0.114 0.000 1.077 3451 L CA 1.713 56.429 54.840 -0.206 0.000 0.747 3451 L CB -0.872 41.148 42.059 -0.066 0.000 0.896 3451 L HN 0.244 nan 8.230 nan 0.000 0.432 3452 M N -0.195 119.407 119.600 0.003 0.000 2.159 3452 M HA -0.223 4.258 4.480 0.001 0.000 0.263 3452 M C 2.220 178.539 176.300 0.033 0.000 1.063 3452 M CA 2.033 57.357 55.300 0.040 0.000 1.110 3452 M CB -0.526 32.110 32.600 0.061 0.000 1.374 3452 M HN 0.502 nan 8.290 nan 0.000 0.411 3453 E N -0.734 119.484 120.200 0.030 0.000 2.077 3453 E HA -0.206 4.145 4.350 0.001 0.000 0.193 3453 E C 1.753 178.341 176.600 -0.021 0.000 0.989 3453 E CA 1.405 57.826 56.400 0.035 0.000 0.800 3453 E CB -0.004 29.745 29.700 0.081 0.000 0.746 3453 E HN 0.409 nan 8.360 nan 0.000 0.452 3454 M N 0.323 119.810 119.600 -0.188 0.000 2.296 3454 M HA -0.075 4.405 4.480 0.001 0.000 0.265 3454 M C 2.081 178.358 176.300 -0.039 0.000 1.064 3454 M CA 1.066 56.148 55.300 -0.364 0.000 1.109 3454 M CB -0.485 31.363 32.600 -1.254 0.000 1.396 3454 M HN 0.243 nan 8.290 nan 0.000 0.430 3455 L N 0.091 121.333 121.223 0.031 0.000 2.509 3455 L HA 0.005 4.345 4.340 0.001 0.000 0.222 3455 L C 0.938 178.003 176.870 0.326 0.000 1.123 3455 L CA -0.128 54.840 54.840 0.213 0.000 0.856 3455 L CB -0.315 41.842 42.059 0.163 0.000 0.985 3455 L HN 0.340 nan 8.230 nan 0.000 0.456 3456 E N 1.250 121.560 120.200 0.183 0.000 2.313 3456 E HA 0.451 4.801 4.350 0.001 0.000 0.276 3456 E C 0.007 176.697 176.600 0.149 0.000 1.031 3456 E CA -0.562 55.929 56.400 0.152 0.000 0.857 3456 E CB 1.331 31.087 29.700 0.093 0.000 1.040 3456 E HN 0.084 nan 8.360 nan 0.000 0.408 3457 A N 4.499 127.391 122.820 0.120 0.000 2.547 3457 A HA 0.168 4.489 4.320 0.001 0.000 0.233 3457 A C -1.708 175.925 177.584 0.082 0.000 1.067 3457 A CA -0.811 51.282 52.037 0.095 0.000 0.763 3457 A CB -0.731 18.297 19.000 0.047 0.000 1.007 3457 A HN 0.682 nan 8.150 nan 0.000 0.506 3458 P HA 0.000 nan 4.420 nan 0.000 0.216 3458 P CA 0.000 63.141 63.100 0.069 0.000 0.800 3458 P CB 0.000 31.743 31.700 0.072 0.000 0.726