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_K DATA FIRST_RESID 401 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE DIILGIRVQD SVILASSKAV TRGISVLKDS DDKTRQLSPH TLMSFAGEAG DATA SEQUENCE DTVQFAEYIQ ANIQLYSIRE DYELSPQAVS SFVRQELAKS IRSRRPYQVN DATA SEQUENCE VLIGGYDKKK NKPELYQIDY LGTKVELPYG AHGYSGFYTF SLLDHHYRPD DATA SEQUENCE MTTEEGLDLL KLCVQELEKR MPMDFKGVIV KIVDKDGIRQ VDDFQAQ 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.347 176.300 0.078 0.000 1.140 401 M CA 0.000 55.330 55.300 0.049 0.000 0.988 401 M CB 0.000 32.612 32.600 0.020 0.000 1.302 4002 I N 3.814 124.350 120.570 -0.055 0.000 2.297 4002 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 4002 I C -0.216 175.862 176.117 -0.064 0.000 1.033 4002 I CA -0.521 60.706 61.300 -0.121 0.000 1.253 4002 I CB 0.848 38.636 38.000 -0.354 0.000 1.396 4002 I HN 0.232 nan 8.210 nan 0.000 0.476 4003 I N 8.252 128.816 120.570 -0.011 0.000 2.420 4003 I HA 0.438 4.608 4.170 -0.000 0.000 0.282 4003 I C -0.131 175.997 176.117 0.019 0.000 1.019 4003 I CA -0.363 60.948 61.300 0.019 0.000 1.130 4003 I CB 1.285 39.344 38.000 0.099 0.000 1.262 4003 I HN 0.421 nan 8.210 nan 0.000 0.454 4004 L N 4.663 125.889 121.223 0.004 0.000 2.279 4004 L HA 0.971 5.311 4.340 -0.000 0.000 0.262 4004 L C 0.114 177.000 176.870 0.027 0.000 1.019 4004 L CA -0.705 54.151 54.840 0.027 0.000 0.823 4004 L CB 2.590 44.663 42.059 0.024 0.000 1.358 4004 L HN 0.643 nan 8.230 nan 0.000 0.432 4005 G N 1.415 110.245 108.800 0.051 0.000 2.716 4005 G HA2 0.478 4.438 3.960 -0.000 0.000 0.299 4005 G HA3 0.478 4.438 3.960 -0.000 0.000 0.299 4005 G C -2.132 172.805 174.900 0.060 0.000 1.450 4005 G CA -0.373 44.752 45.100 0.041 0.000 0.968 4005 G HN 0.600 nan 8.290 nan 0.000 0.566 4006 I N 1.550 122.155 120.570 0.058 0.000 2.534 4006 I HA 0.717 4.887 4.170 -0.000 0.000 0.288 4006 I C -0.729 175.440 176.117 0.087 0.000 1.077 4006 I CA -1.183 60.166 61.300 0.081 0.000 1.051 4006 I CB 1.980 40.045 38.000 0.109 0.000 1.234 4006 I HN 0.517 nan 8.210 nan 0.000 0.425 4007 R N 7.307 127.852 120.500 0.075 0.000 2.254 4007 R HA 0.503 4.843 4.340 -0.000 0.000 0.318 4007 R C -0.649 175.768 176.300 0.196 0.000 1.031 4007 R CA -0.174 55.978 56.100 0.087 0.000 0.905 4007 R CB 1.323 31.626 30.300 0.006 0.000 1.050 4007 R HN 0.708 nan 8.270 nan 0.000 0.456 4008 V N 2.551 122.563 119.914 0.162 0.000 6.042 4008 V HA 0.276 4.396 4.120 -0.000 0.000 0.274 4008 V C 1.473 177.625 176.094 0.096 0.000 1.560 4008 V CA 0.049 62.444 62.300 0.158 0.000 0.633 4008 V CB -0.245 31.646 31.823 0.113 0.000 1.429 4008 V HN 0.773 nan 8.190 nan 0.000 0.386 4009 Q N -0.254 119.583 119.800 0.061 0.000 2.107 4009 Q HA -0.001 4.339 4.340 -0.000 0.000 0.195 4009 Q C 1.326 177.374 176.000 0.081 0.000 0.964 4009 Q CA 1.841 57.671 55.803 0.045 0.000 0.833 4009 Q CB 0.126 28.877 28.738 0.022 0.000 0.910 4009 Q HN 0.823 nan 8.270 nan 0.000 0.465 4010 D N -0.151 120.313 120.400 0.107 0.000 2.440 4010 D HA 0.186 4.826 4.640 -0.000 0.000 0.216 4010 D C -0.439 176.000 176.300 0.231 0.000 1.150 4010 D CA 0.553 54.656 54.000 0.172 0.000 0.832 4010 D CB 1.092 41.953 40.800 0.102 0.000 0.992 4010 D HN 0.270 nan 8.370 nan 0.000 0.502 4011 S N -1.546 114.270 115.700 0.195 0.000 2.663 4011 S HA 0.454 4.924 4.470 -0.000 0.000 0.264 4011 S C -1.361 173.321 174.600 0.138 0.000 1.112 4011 S CA -0.848 57.465 58.200 0.188 0.000 0.823 4011 S CB 1.585 64.849 63.200 0.105 0.000 1.111 4011 S HN -0.181 nan 8.310 nan 0.000 0.476 4012 V N 0.989 120.975 119.914 0.120 0.000 2.735 4012 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 4012 V C -0.835 175.295 176.094 0.060 0.000 1.061 4012 V CA -0.653 61.697 62.300 0.085 0.000 0.913 4012 V CB 1.562 33.432 31.823 0.080 0.000 1.005 4012 V HN 0.880 nan 8.190 nan 0.000 0.428 4013 I N 4.383 124.979 120.570 0.044 0.000 2.498 4013 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 4013 I C -1.092 175.023 176.117 -0.004 0.000 1.032 4013 I CA -0.502 60.805 61.300 0.011 0.000 1.073 4013 I CB 2.021 40.025 38.000 0.007 0.000 1.251 4013 I HN 0.319 nan 8.210 nan 0.000 0.426 4014 L N 5.653 126.856 121.223 -0.033 0.000 2.356 4014 L HA 0.763 5.103 4.340 -0.000 0.000 0.277 4014 L C -0.117 176.705 176.870 -0.080 0.000 0.996 4014 L CA -0.559 54.260 54.840 -0.036 0.000 0.822 4014 L CB 1.907 43.953 42.059 -0.021 0.000 1.256 4014 L HN 0.659 nan 8.230 nan 0.000 0.413 4015 A N 2.235 125.013 122.820 -0.070 0.000 2.306 4015 A HA 0.912 5.232 4.320 -0.000 0.000 0.330 4015 A C -0.447 177.096 177.584 -0.067 0.000 1.146 4015 A CA -0.455 51.529 52.037 -0.090 0.000 0.827 4015 A CB 1.289 20.247 19.000 -0.070 0.000 1.178 4015 A HN 0.605 nan 8.150 nan 0.000 0.490 4016 S N 0.768 116.430 115.700 -0.065 0.000 2.653 4016 S HA 0.372 4.842 4.470 -0.000 0.000 0.268 4016 S C -0.296 174.291 174.600 -0.022 0.000 1.153 4016 S CA -0.305 57.855 58.200 -0.067 0.000 1.036 4016 S CB 1.078 64.210 63.200 -0.113 0.000 1.103 4016 S HN 1.545 nan 8.310 nan 0.000 0.466 4017 S N 2.631 118.329 115.700 -0.003 0.000 2.558 4017 S HA 0.094 4.564 4.470 -0.000 0.000 0.291 4017 S C 0.588 175.240 174.600 0.087 0.000 1.306 4017 S CA -0.062 58.196 58.200 0.097 0.000 1.056 4017 S CB 0.314 63.571 63.200 0.095 0.000 0.836 4017 S HN 0.684 nan 8.310 nan 0.000 0.504 4018 K N 1.489 121.964 120.400 0.126 0.000 2.404 4018 K HA 0.236 4.555 4.320 -0.000 0.000 0.194 4018 K C 0.490 177.133 176.600 0.071 0.000 1.023 4018 K CA 0.297 56.630 56.287 0.076 0.000 1.094 4018 K CB 0.218 32.759 32.500 0.068 0.000 0.841 4018 K HN 0.733 nan 8.250 nan 0.000 0.523 4019 A N 1.148 124.026 122.820 0.095 0.000 2.324 4019 A HA 0.519 4.839 4.320 -0.000 0.000 0.330 4019 A C -0.501 177.126 177.584 0.072 0.000 1.165 4019 A CA -0.526 51.559 52.037 0.080 0.000 0.813 4019 A CB 1.221 20.280 19.000 0.099 0.000 1.197 4019 A HN -0.026 nan 8.150 nan 0.000 0.484 4020 V N 2.578 122.526 119.914 0.057 0.000 2.376 4020 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 4020 V C -0.264 175.858 176.094 0.047 0.000 1.015 4020 V CA -0.323 62.010 62.300 0.055 0.000 0.834 4020 V CB 1.512 33.367 31.823 0.052 0.000 1.001 4020 V HN 0.940 nan 8.190 nan 0.000 0.428 4021 T N 5.165 119.747 114.554 0.047 0.000 2.779 4021 T HA 0.493 4.843 4.350 -0.000 0.000 0.280 4021 T C 0.023 174.743 174.700 0.033 0.000 0.987 4021 T CA -0.729 61.394 62.100 0.039 0.000 0.966 4021 T CB 1.477 70.371 68.868 0.042 0.000 0.933 4021 T HN 0.313 nan 8.240 nan 0.000 0.442 4022 R N 2.436 122.952 120.500 0.027 0.000 2.790 4022 R HA 0.474 4.814 4.340 -0.000 0.000 0.274 4022 R C 1.329 177.640 176.300 0.018 0.000 1.334 4022 R CA 0.087 56.200 56.100 0.022 0.000 1.543 4022 R CB -0.132 30.180 30.300 0.021 0.000 1.154 4022 R HN 1.127 nan 8.270 nan 0.000 0.601 4023 G N 2.160 110.971 108.800 0.018 0.000 5.206 4023 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.328 4023 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.328 4023 G C 0.854 175.762 174.900 0.014 0.000 1.382 4023 G CA 0.551 45.660 45.100 0.015 0.000 0.994 4023 G HN 0.512 nan 8.290 nan 0.000 0.800 4024 I N 0.677 121.254 120.570 0.012 0.000 2.927 4024 I HA 0.376 4.546 4.170 -0.000 0.000 0.268 4024 I C 0.726 176.848 176.117 0.010 0.000 1.153 4024 I CA 1.100 62.406 61.300 0.010 0.000 1.459 4024 I CB 0.340 38.344 38.000 0.007 0.000 1.149 4024 I HN 0.297 nan 8.210 nan 0.000 0.443 4025 S N 0.380 116.087 115.700 0.011 0.000 2.549 4025 S HA 0.427 4.896 4.470 -0.000 0.000 0.297 4025 S C -0.479 174.130 174.600 0.015 0.000 1.115 4025 S CA -0.504 57.703 58.200 0.011 0.000 1.059 4025 S CB 2.425 65.631 63.200 0.009 0.000 1.046 4025 S HN -0.033 nan 8.310 nan 0.000 0.506 4026 V N 4.313 124.235 119.914 0.014 0.000 2.389 4026 V HA 0.170 4.290 4.120 -0.000 0.000 0.264 4026 V C 0.942 177.046 176.094 0.017 0.000 1.049 4026 V CA 0.064 62.374 62.300 0.018 0.000 0.932 4026 V CB 0.385 32.216 31.823 0.014 0.000 1.011 4026 V HN 0.828 nan 8.190 nan 0.000 0.475 4027 L N 3.648 124.884 121.223 0.022 0.000 2.162 4027 L HA 0.202 4.542 4.340 -0.000 0.000 0.205 4027 L C 1.142 178.025 176.870 0.022 0.000 1.086 4027 L CA 1.056 55.909 54.840 0.021 0.000 0.778 4027 L CB 0.034 42.108 42.059 0.024 0.000 0.928 4027 L HN 0.479 nan 8.230 nan 0.000 0.446 4028 K N -0.022 120.394 120.400 0.026 0.000 2.464 4028 K HA 0.162 4.482 4.320 -0.000 0.000 0.253 4028 K C -1.073 175.543 176.600 0.027 0.000 0.933 4028 K CA -0.420 55.883 56.287 0.026 0.000 0.801 4028 K CB 1.828 34.346 32.500 0.031 0.000 1.271 4028 K HN -0.098 nan 8.250 nan 0.000 0.430 4029 D N 0.067 120.480 120.400 0.022 0.000 2.463 4029 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 4029 D C -0.297 176.018 176.300 0.025 0.000 1.174 4029 D CA -0.255 53.757 54.000 0.020 0.000 0.829 4029 D CB 0.505 41.311 40.800 0.009 0.000 0.993 4029 D HN 0.265 nan 8.370 nan 0.000 0.497 4030 S N -0.855 114.862 115.700 0.028 0.000 2.680 4030 S HA 0.196 4.666 4.470 -0.000 0.000 0.153 4030 S C -1.352 173.264 174.600 0.026 0.000 1.224 4030 S CA -0.953 57.263 58.200 0.027 0.000 1.197 4030 S CB -0.116 63.097 63.200 0.022 0.000 1.634 4030 S HN -0.053 nan 8.310 nan 0.000 0.422 4031 D N 1.936 122.353 120.400 0.028 0.000 2.373 4031 D HA 0.374 5.014 4.640 -0.000 0.000 0.227 4031 D C -0.893 175.406 176.300 -0.002 0.000 1.091 4031 D CA 0.152 54.167 54.000 0.024 0.000 0.840 4031 D CB 1.320 42.143 40.800 0.037 0.000 1.060 4031 D HN 0.331 nan 8.370 nan 0.000 0.502 4032 D N 3.037 123.434 120.400 -0.005 0.000 2.367 4032 D HA 0.010 4.650 4.640 -0.000 0.000 0.255 4032 D C -0.098 176.145 176.300 -0.095 0.000 1.300 4032 D CA 0.082 54.059 54.000 -0.038 0.000 0.959 4032 D CB 0.393 41.186 40.800 -0.013 0.000 1.064 4032 D HN 0.200 nan 8.370 nan 0.000 0.509 4033 K N 2.565 122.839 120.400 -0.209 0.000 3.192 4033 K HA 0.118 4.438 4.320 -0.000 0.000 0.269 4033 K C -0.068 175.976 176.600 -0.927 0.000 1.270 4033 K CA -0.060 55.911 56.287 -0.526 0.000 1.249 4033 K CB 0.187 32.433 32.500 -0.424 0.000 1.528 4033 K HN 0.250 nan 8.250 nan 0.000 0.360 4034 T N 0.012 114.261 114.554 -0.508 0.000 3.291 4034 T HA 0.249 4.599 4.350 -0.000 0.000 0.344 4034 T C -1.590 173.158 174.700 0.080 0.000 1.293 4034 T CA -0.923 61.025 62.100 -0.253 0.000 1.108 4034 T CB 0.891 69.663 68.868 -0.160 0.000 1.231 4034 T HN 0.100 nan 8.240 nan 0.000 0.474 4035 R N 3.042 123.694 120.500 0.254 0.000 2.460 4035 R HA 0.371 4.711 4.340 -0.000 0.000 0.303 4035 R C -0.043 176.317 176.300 0.101 0.000 0.968 4035 R CA -0.719 55.488 56.100 0.179 0.000 0.889 4035 R CB 1.525 31.940 30.300 0.191 0.000 1.123 4035 R HN 0.741 nan 8.270 nan 0.000 0.455 4036 Q N 3.425 123.258 119.800 0.056 0.000 2.296 4036 Q HA 0.113 4.453 4.340 -0.000 0.000 0.263 4036 Q C 0.355 176.368 176.000 0.022 0.000 1.026 4036 Q CA 0.011 55.832 55.803 0.030 0.000 0.912 4036 Q CB 0.707 29.449 28.738 0.008 0.000 1.198 4036 Q HN 0.592 nan 8.270 nan 0.000 0.407 4037 L N 2.475 123.711 121.223 0.022 0.000 2.558 4037 L HA 0.112 4.452 4.340 -0.000 0.000 0.225 4037 L C 0.184 177.050 176.870 -0.007 0.000 1.128 4037 L CA 0.224 55.068 54.840 0.006 0.000 0.868 4037 L CB -0.071 41.996 42.059 0.013 0.000 1.006 4037 L HN 0.765 nan 8.230 nan 0.000 0.454 4038 S N -4.668 111.027 115.700 -0.008 0.000 2.752 4038 S HA 0.108 4.578 4.470 -0.000 0.000 0.279 4038 S C -2.556 172.015 174.600 -0.049 0.000 0.949 4038 S CA -0.973 57.215 58.200 -0.020 0.000 0.916 4038 S CB 0.392 63.587 63.200 -0.007 0.000 1.157 4038 S HN -0.275 nan 8.310 nan 0.000 0.459 4039 P HA -0.219 nan 4.420 nan 0.000 0.229 4039 P C 0.516 177.580 177.300 -0.392 0.000 1.147 4039 P CA 2.324 65.252 63.100 -0.288 0.000 0.949 4039 P CB -0.311 31.178 31.700 -0.352 0.000 0.786 4040 H N -3.616 115.469 119.070 0.024 0.000 2.467 4040 H HA 0.392 4.948 4.556 -0.000 0.000 0.275 4040 H C -0.479 174.886 175.328 0.062 0.000 1.131 4040 H CA -0.078 56.001 56.048 0.051 0.000 0.989 4040 H CB 0.089 29.902 29.762 0.086 0.000 1.696 4040 H HN -0.081 nan 8.280 nan 0.000 0.574 4041 T N 1.489 116.105 114.554 0.102 0.000 3.109 4041 T HA 0.319 4.669 4.350 -0.000 0.000 0.311 4041 T C -1.320 173.419 174.700 0.066 0.000 1.011 4041 T CA -0.551 61.604 62.100 0.091 0.000 1.026 4041 T CB 1.647 70.555 68.868 0.068 0.000 1.047 4041 T HN 0.022 nan 8.240 nan 0.000 0.448 4042 L N 3.416 124.686 121.223 0.078 0.000 2.342 4042 L HA 0.819 5.159 4.340 -0.000 0.000 0.271 4042 L C -0.896 176.029 176.870 0.091 0.000 1.008 4042 L CA -0.804 54.077 54.840 0.068 0.000 0.818 4042 L CB 1.872 43.961 42.059 0.050 0.000 1.296 4042 L HN 0.749 nan 8.230 nan 0.000 0.427 4043 M N 3.731 123.395 119.600 0.107 0.000 2.106 4043 M HA 0.442 4.922 4.480 -0.000 0.000 0.288 4043 M C -0.823 175.573 176.300 0.160 0.000 0.941 4043 M CA -0.352 55.043 55.300 0.159 0.000 0.934 4043 M CB 1.444 34.166 32.600 0.203 0.000 1.551 4043 M HN 0.777 nan 8.290 nan 0.000 0.437 4044 S N 3.996 119.743 115.700 0.079 0.000 2.646 4044 S HA 0.889 5.359 4.470 -0.000 0.000 0.276 4044 S C -0.689 173.951 174.600 0.067 0.000 1.222 4044 S CA -0.464 57.680 58.200 -0.093 0.000 1.014 4044 S CB 1.133 64.273 63.200 -0.101 0.000 0.991 4044 S HN 0.641 nan 8.310 nan 0.000 0.533 4045 F N -2.262 117.737 119.950 0.081 0.000 2.688 4045 F HA 0.895 5.422 4.527 -0.000 0.000 0.308 4045 F C -0.757 175.070 175.800 0.045 0.000 1.117 4045 F CA -1.018 57.026 58.000 0.073 0.000 0.976 4045 F CB 0.945 39.995 39.000 0.084 0.000 1.291 4045 F HN 0.960 nan 8.300 nan 0.000 0.439 4046 A N 0.984 123.972 122.820 0.279 0.000 2.602 4046 A HA 1.033 5.353 4.320 -0.000 0.000 0.290 4046 A C -0.189 177.442 177.584 0.078 0.000 1.114 4046 A CA -0.294 51.850 52.037 0.180 0.000 0.683 4046 A CB 1.144 20.200 19.000 0.093 0.000 1.281 4046 A HN 2.700 nan 8.150 nan 0.000 0.416 4047 G N -0.332 108.493 108.800 0.042 0.000 2.288 4047 G HA2 0.455 4.415 3.960 -0.000 0.000 0.227 4047 G HA3 0.455 4.415 3.960 -0.000 0.000 0.227 4047 G C -0.400 174.485 174.900 -0.025 0.000 1.339 4047 G CA 0.170 45.249 45.100 -0.035 0.000 1.057 4047 G HN 1.343 nan 8.290 nan 0.000 0.470 4048 E N 0.763 120.928 120.200 -0.059 0.000 2.461 4048 E HA 0.501 4.851 4.350 -0.000 0.000 0.263 4048 E C 1.588 178.186 176.600 -0.003 0.000 1.143 4048 E CA 1.340 57.716 56.400 -0.040 0.000 0.994 4048 E CB 0.776 30.444 29.700 -0.053 0.000 0.973 4048 E HN 1.302 nan 8.360 nan 0.000 0.457 4049 A N 2.929 125.751 122.820 0.003 0.000 1.829 4049 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 4049 A C 1.924 179.524 177.584 0.027 0.000 1.207 4049 A CA 2.106 54.155 52.037 0.020 0.000 0.622 4049 A CB -1.424 17.585 19.000 0.016 0.000 0.846 4049 A HN 0.729 nan 8.150 nan 0.000 0.447 4050 G N -1.421 107.393 108.800 0.022 0.000 2.492 4050 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.214 4050 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.214 4050 G C 1.008 175.923 174.900 0.025 0.000 1.147 4050 G CA 0.990 46.106 45.100 0.026 0.000 0.809 4050 G HN 0.407 nan 8.290 nan 0.000 0.533 4051 D N 0.475 120.894 120.400 0.032 0.000 2.190 4051 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 4051 D C 2.427 178.711 176.300 -0.027 0.000 0.992 4051 D CA 1.439 55.474 54.000 0.057 0.000 0.854 4051 D CB -0.351 40.490 40.800 0.069 0.000 0.936 4051 D HN 0.256 nan 8.370 nan 0.000 0.462 4052 T N 0.089 114.613 114.554 -0.051 0.000 2.545 4052 T HA -0.151 4.198 4.350 -0.000 0.000 0.261 4052 T C 2.148 176.648 174.700 -0.333 0.000 1.097 4052 T CA 1.944 63.962 62.100 -0.136 0.000 1.189 4052 T CB -0.516 68.364 68.868 0.019 0.000 0.863 4052 T HN -0.102 nan 8.240 nan 0.000 0.405 4053 V N 2.309 122.079 119.914 -0.239 0.000 2.252 4053 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 4053 V C 2.952 178.924 176.094 -0.203 0.000 1.056 4053 V CA 2.146 64.285 62.300 -0.269 0.000 1.022 4053 V CB -0.802 30.997 31.823 -0.039 0.000 0.641 4053 V HN 0.552 nan 8.190 nan 0.000 0.445 4054 Q N -1.202 118.545 119.800 -0.087 0.000 2.152 4054 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 4054 Q C 2.087 178.048 176.000 -0.065 0.000 0.985 4054 Q CA 2.258 58.045 55.803 -0.027 0.000 0.863 4054 Q CB -0.545 28.224 28.738 0.051 0.000 0.904 4054 Q HN 0.715 nan 8.270 nan 0.000 0.422 4055 F N 0.962 120.692 119.950 -0.368 0.000 2.060 4055 F HA -0.118 4.409 4.527 -0.000 0.000 0.295 4055 F C 2.302 177.931 175.800 -0.285 0.000 1.120 4055 F CA 1.460 59.143 58.000 -0.528 0.000 1.205 4055 F CB -0.567 37.959 39.000 -0.791 0.000 0.986 4055 F HN 0.035 nan 8.300 nan 0.000 0.470 4056 A N -0.030 122.583 122.820 -0.346 0.000 1.948 4056 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 4056 A C 2.124 179.562 177.584 -0.244 0.000 1.177 4056 A CA 2.178 53.993 52.037 -0.371 0.000 0.636 4056 A CB -0.975 17.669 19.000 -0.593 0.000 0.815 4056 A HN 0.634 nan 8.150 nan 0.000 0.449 4057 E N -2.018 118.077 120.200 -0.174 0.000 2.107 4057 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 4057 E C 1.837 178.404 176.600 -0.056 0.000 0.982 4057 E CA 1.111 57.466 56.400 -0.076 0.000 0.809 4057 E CB -0.275 29.408 29.700 -0.028 0.000 0.756 4057 E HN 0.811 nan 8.360 nan 0.000 0.459 4058 Y N 1.529 121.709 120.300 -0.200 0.000 2.165 4058 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 4058 Y C 1.898 177.690 175.900 -0.181 0.000 1.155 4058 Y CA 1.308 59.309 58.100 -0.166 0.000 1.164 4058 Y CB -0.050 38.307 38.460 -0.171 0.000 0.978 4058 Y HN -0.023 nan 8.280 nan 0.000 0.513 4059 I N 0.766 121.080 120.570 -0.426 0.000 2.252 4059 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 4059 I C 2.492 178.485 176.117 -0.206 0.000 1.102 4059 I CA 1.570 62.640 61.300 -0.384 0.000 1.385 4059 I CB -1.530 36.214 38.000 -0.428 0.000 1.064 4059 I HN 0.422 nan 8.210 nan 0.000 0.414 4060 Q N 0.900 120.606 119.800 -0.156 0.000 2.030 4060 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 4060 Q C 2.351 178.300 176.000 -0.086 0.000 0.986 4060 Q CA 2.450 58.203 55.803 -0.083 0.000 0.843 4060 Q CB 0.003 28.715 28.738 -0.043 0.000 0.904 4060 Q HN 0.481 nan 8.270 nan 0.000 0.420 4061 A N 0.930 123.690 122.820 -0.100 0.000 1.859 4061 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 4061 A C 1.788 179.303 177.584 -0.115 0.000 1.198 4061 A CA 2.055 54.041 52.037 -0.085 0.000 0.629 4061 A CB -1.043 17.920 19.000 -0.061 0.000 0.830 4061 A HN 0.544 nan 8.150 nan 0.000 0.446 4062 N N -0.707 117.872 118.700 -0.200 0.000 2.364 4062 N HA -0.049 4.690 4.740 -0.000 0.000 0.183 4062 N C 1.317 176.716 175.510 -0.185 0.000 1.022 4062 N CA 1.147 54.074 53.050 -0.206 0.000 0.883 4062 N CB -0.040 38.281 38.487 -0.278 0.000 0.965 4062 N HN 0.467 nan 8.380 nan 0.000 0.438 4063 I N -0.211 120.273 120.570 -0.143 0.000 2.867 4063 I HA -0.030 4.140 4.170 -0.000 0.000 0.265 4063 I C 1.635 177.728 176.117 -0.039 0.000 1.162 4063 I CA 0.690 61.919 61.300 -0.117 0.000 1.471 4063 I CB -0.713 37.227 38.000 -0.101 0.000 1.123 4063 I HN 0.200 nan 8.210 nan 0.000 0.440 4064 Q N 0.438 120.214 119.800 -0.039 0.000 2.291 4064 Q HA -0.174 4.166 4.340 -0.000 0.000 0.205 4064 Q C 2.140 178.134 176.000 -0.009 0.000 0.970 4064 Q CA 1.098 56.891 55.803 -0.017 0.000 0.876 4064 Q CB 0.068 28.793 28.738 -0.021 0.000 0.935 4064 Q HN 0.316 nan 8.270 nan 0.000 0.455 4065 L N -0.978 120.233 121.223 -0.020 0.000 2.127 4065 L HA -0.107 4.233 4.340 -0.000 0.000 0.203 4065 L C 1.983 178.853 176.870 -0.001 0.000 1.080 4065 L CA 1.493 56.321 54.840 -0.019 0.000 0.768 4065 L CB -0.438 41.600 42.059 -0.034 0.000 0.924 4065 L HN 0.161 nan 8.230 nan 0.000 0.444 4066 Y N -0.626 119.602 120.300 -0.120 0.000 2.293 4066 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 4066 Y C 2.566 178.429 175.900 -0.062 0.000 1.137 4066 Y CA 1.518 59.552 58.100 -0.110 0.000 1.202 4066 Y CB -0.355 38.000 38.460 -0.175 0.000 0.990 4066 Y HN 0.219 nan 8.280 nan 0.000 0.537 4067 S N 0.190 115.995 115.700 0.176 0.000 2.351 4067 S HA -0.177 4.293 4.470 -0.000 0.000 0.220 4067 S C 1.888 176.501 174.600 0.023 0.000 1.035 4067 S CA 1.602 59.868 58.200 0.110 0.000 1.031 4067 S CB -0.546 62.692 63.200 0.064 0.000 0.928 4067 S HN 0.383 nan 8.310 nan 0.000 0.433 4068 I N 1.720 122.289 120.570 -0.002 0.000 2.286 4068 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 4068 I C 2.375 178.462 176.117 -0.051 0.000 1.115 4068 I CA 1.146 62.434 61.300 -0.019 0.000 1.392 4068 I CB -0.703 37.287 38.000 -0.018 0.000 1.065 4068 I HN 0.210 nan 8.210 nan 0.000 0.418 4069 R N 0.586 121.028 120.500 -0.097 0.000 2.062 4069 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 4069 R C 1.270 177.471 176.300 -0.166 0.000 1.128 4069 R CA 1.294 57.311 56.100 -0.138 0.000 0.960 4069 R CB 0.035 30.225 30.300 -0.184 0.000 0.855 4069 R HN 0.288 nan 8.270 nan 0.000 0.432 4070 E N 0.398 120.454 120.200 -0.240 0.000 2.476 4070 E HA -0.012 4.337 4.350 -0.000 0.000 0.196 4070 E C -0.442 176.135 176.600 -0.038 0.000 1.029 4070 E CA 0.038 56.325 56.400 -0.188 0.000 0.896 4070 E CB 0.224 29.728 29.700 -0.327 0.000 1.012 4070 E HN 0.298 nan 8.360 nan 0.000 0.475 4071 D N 0.412 120.806 120.400 -0.010 0.000 2.733 4071 D HA -0.253 4.387 4.640 -0.000 0.000 0.232 4071 D C -1.243 175.156 176.300 0.165 0.000 1.161 4071 D CA 0.802 54.832 54.000 0.051 0.000 0.653 4071 D CB -0.979 39.834 40.800 0.021 0.000 1.052 4071 D HN 0.200 nan 8.370 nan 0.000 0.424 4072 Y N 0.161 120.469 120.300 0.013 0.000 2.442 4072 Y HA 0.421 4.971 4.550 -0.000 0.000 0.344 4072 Y C -0.542 175.434 175.900 0.126 0.000 0.976 4072 Y CA -1.542 56.599 58.100 0.068 0.000 1.040 4072 Y CB 1.494 40.002 38.460 0.079 0.000 1.228 4072 Y HN -0.096 nan 8.280 nan 0.000 0.451 4073 E N 6.537 126.654 120.200 -0.139 0.000 1.996 4073 E HA 0.145 4.495 4.350 -0.000 0.000 0.280 4073 E C -0.542 175.857 176.600 -0.335 0.000 1.092 4073 E CA -0.309 56.005 56.400 -0.143 0.000 0.862 4073 E CB 0.422 30.108 29.700 -0.024 0.000 1.066 4073 E HN 0.747 nan 8.360 nan 0.000 0.396 4074 L N 3.777 124.888 121.223 -0.187 0.000 2.578 4074 L HA -0.076 4.263 4.340 -0.000 0.000 0.279 4074 L C 0.740 177.470 176.870 -0.232 0.000 1.227 4074 L CA 0.334 55.009 54.840 -0.276 0.000 0.900 4074 L CB 0.418 42.239 42.059 -0.397 0.000 1.144 4074 L HN 0.536 nan 8.230 nan 0.000 0.496 4075 S N 4.700 120.263 115.700 -0.228 0.000 2.572 4075 S HA 0.163 4.633 4.470 -0.000 0.000 0.279 4075 S C -1.706 172.836 174.600 -0.096 0.000 1.341 4075 S CA -1.149 56.969 58.200 -0.137 0.000 1.043 4075 S CB 1.155 64.294 63.200 -0.101 0.000 0.887 4075 S HN 0.478 nan 8.310 nan 0.000 0.516 4076 P HA -0.205 nan 4.420 nan 0.000 0.215 4076 P C 1.898 179.145 177.300 -0.088 0.000 1.163 4076 P CA 1.187 64.299 63.100 0.020 0.000 0.894 4076 P CB -0.078 31.706 31.700 0.140 0.000 0.791 4077 Q N -0.306 119.465 119.800 -0.048 0.000 2.133 4077 Q HA -0.250 4.090 4.340 -0.000 0.000 0.208 4077 Q C 1.977 177.819 176.000 -0.262 0.000 0.991 4077 Q CA 2.633 58.309 55.803 -0.211 0.000 0.867 4077 Q CB -0.977 27.754 28.738 -0.011 0.000 0.911 4077 Q HN 0.172 nan 8.270 nan 0.000 0.417 4078 A N -0.530 122.190 122.820 -0.166 0.000 1.872 4078 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 4078 A C 2.388 179.891 177.584 -0.136 0.000 1.187 4078 A CA 1.392 53.336 52.037 -0.154 0.000 0.614 4078 A CB -0.717 18.173 19.000 -0.183 0.000 0.826 4078 A HN 0.234 nan 8.150 nan 0.000 0.442 4079 V N 0.434 120.262 119.914 -0.142 0.000 2.324 4079 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 4079 V C 2.882 178.963 176.094 -0.022 0.000 1.060 4079 V CA 2.460 64.723 62.300 -0.062 0.000 1.042 4079 V CB -1.088 30.701 31.823 -0.055 0.000 0.650 4079 V HN 0.735 nan 8.190 nan 0.000 0.450 4080 S N -0.378 115.215 115.700 -0.178 0.000 2.354 4080 S HA -0.261 4.209 4.470 -0.000 0.000 0.219 4080 S C 2.184 176.691 174.600 -0.154 0.000 1.035 4080 S CA 2.252 60.293 58.200 -0.265 0.000 1.037 4080 S CB -0.575 62.128 63.200 -0.830 0.000 0.956 4080 S HN 0.490 nan 8.310 nan 0.000 0.428 4081 S N -0.154 115.445 115.700 -0.169 0.000 2.500 4081 S HA 0.016 4.486 4.470 -0.000 0.000 0.239 4081 S C 1.233 175.847 174.600 0.023 0.000 0.989 4081 S CA 0.989 59.145 58.200 -0.074 0.000 0.951 4081 S CB -0.644 62.514 63.200 -0.070 0.000 0.759 4081 S HN 0.643 nan 8.310 nan 0.000 0.523 4082 F N 1.153 121.044 119.950 -0.098 0.000 2.147 4082 F HA 0.082 4.609 4.527 -0.000 0.000 0.291 4082 F C 2.027 177.823 175.800 -0.006 0.000 1.093 4082 F CA 0.840 58.802 58.000 -0.063 0.000 1.263 4082 F CB -0.805 38.128 39.000 -0.110 0.000 1.036 4082 F HN -0.029 nan 8.300 nan 0.000 0.481 4083 V N 1.931 121.743 119.914 -0.169 0.000 2.324 4083 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 4083 V C 2.737 178.800 176.094 -0.051 0.000 1.060 4083 V CA 2.350 64.556 62.300 -0.158 0.000 1.042 4083 V CB -0.801 31.049 31.823 0.045 0.000 0.650 4083 V HN 0.374 nan 8.190 nan 0.000 0.450 4084 R N 0.237 120.711 120.500 -0.044 0.000 2.080 4084 R HA -0.274 4.066 4.340 -0.000 0.000 0.236 4084 R C 2.509 178.781 176.300 -0.046 0.000 1.137 4084 R CA 2.385 58.469 56.100 -0.028 0.000 0.943 4084 R CB -0.380 29.904 30.300 -0.026 0.000 0.846 4084 R HN 0.784 nan 8.270 nan 0.000 0.431 4085 Q N -0.007 119.751 119.800 -0.070 0.000 2.135 4085 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 4085 Q C 1.502 177.469 176.000 -0.056 0.000 0.981 4085 Q CA 1.641 57.413 55.803 -0.051 0.000 0.856 4085 Q CB -0.092 28.635 28.738 -0.019 0.000 0.902 4085 Q HN 0.249 nan 8.270 nan 0.000 0.425 4086 E N 0.571 120.694 120.200 -0.128 0.000 2.268 4086 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 4086 E C 1.967 178.659 176.600 0.153 0.000 0.995 4086 E CA 0.780 57.178 56.400 -0.002 0.000 0.836 4086 E CB 0.039 29.688 29.700 -0.084 0.000 0.763 4086 E HN 0.512 nan 8.360 nan 0.000 0.491 4087 L N -0.315 120.954 121.223 0.077 0.000 2.168 4087 L HA 0.051 4.391 4.340 -0.000 0.000 0.203 4087 L C 2.384 179.240 176.870 -0.023 0.000 1.078 4087 L CA 0.774 55.617 54.840 0.004 0.000 0.780 4087 L CB -0.330 41.668 42.059 -0.102 0.000 0.939 4087 L HN -0.006 nan 8.230 nan 0.000 0.451 4088 A N -0.156 122.644 122.820 -0.033 0.000 2.015 4088 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 4088 A C 2.312 179.878 177.584 -0.029 0.000 1.163 4088 A CA 1.422 53.432 52.037 -0.045 0.000 0.646 4088 A CB -0.287 18.690 19.000 -0.039 0.000 0.806 4088 A HN 0.253 nan 8.150 nan 0.000 0.448 4089 K N -0.054 120.341 120.400 -0.007 0.000 2.057 4089 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 4089 K C 2.156 178.742 176.600 -0.023 0.000 1.050 4089 K CA 1.473 57.757 56.287 -0.004 0.000 0.935 4089 K CB -0.105 32.408 32.500 0.021 0.000 0.715 4089 K HN 0.598 nan 8.250 nan 0.000 0.439 4090 S N 0.022 115.711 115.700 -0.017 0.000 2.593 4090 S HA -0.001 4.469 4.470 -0.000 0.000 0.217 4090 S C 1.599 176.161 174.600 -0.063 0.000 0.966 4090 S CA 0.156 58.315 58.200 -0.069 0.000 0.914 4090 S CB 0.024 63.187 63.200 -0.061 0.000 0.776 4090 S HN 0.100 nan 8.310 nan 0.000 0.523 4091 I N 1.562 122.102 120.570 -0.049 0.000 2.703 4091 I HA 0.331 4.501 4.170 -0.000 0.000 0.259 4091 I C 2.265 178.356 176.117 -0.044 0.000 1.151 4091 I CA 0.482 61.752 61.300 -0.051 0.000 1.470 4091 I CB -0.202 37.744 38.000 -0.089 0.000 1.112 4091 I HN 0.207 nan 8.210 nan 0.000 0.437 4092 R N -0.293 120.180 120.500 -0.044 0.000 2.466 4092 R HA 0.171 4.511 4.340 -0.000 0.000 0.279 4092 R C 0.897 177.172 176.300 -0.043 0.000 0.976 4092 R CA 0.016 56.093 56.100 -0.038 0.000 1.081 4092 R CB 0.179 30.460 30.300 -0.032 0.000 1.215 4092 R HN 0.386 nan 8.270 nan 0.000 0.546 4093 S N -1.129 114.536 115.700 -0.059 0.000 2.652 4093 S HA 0.181 4.651 4.470 -0.000 0.000 0.267 4093 S C 1.170 175.726 174.600 -0.074 0.000 1.201 4093 S CA -0.641 57.513 58.200 -0.075 0.000 0.996 4093 S CB 1.587 64.717 63.200 -0.115 0.000 1.054 4093 S HN 0.198 nan 8.310 nan 0.000 0.561 4094 R N 0.164 120.614 120.500 -0.082 0.000 2.070 4094 R HA 0.088 4.427 4.340 -0.000 0.000 0.227 4094 R C 0.985 177.240 176.300 -0.075 0.000 1.147 4094 R CA 1.167 57.225 56.100 -0.070 0.000 0.924 4094 R CB -0.180 30.079 30.300 -0.068 0.000 0.827 4094 R HN 0.634 nan 8.270 nan 0.000 0.431 4095 R N 1.626 122.064 120.500 -0.104 0.000 2.246 4095 R HA 0.275 4.615 4.340 -0.000 0.000 0.332 4095 R C -2.577 173.631 176.300 -0.154 0.000 0.974 4095 R CA -1.959 54.078 56.100 -0.104 0.000 0.837 4095 R CB 1.381 31.625 30.300 -0.094 0.000 1.145 4095 R HN 0.008 nan 8.270 nan 0.000 0.467 4096 P HA 0.090 nan 4.420 nan 0.000 0.282 4096 P C -1.112 176.163 177.300 -0.042 0.000 1.262 4096 P CA -0.365 62.682 63.100 -0.088 0.000 0.773 4096 P CB 0.291 31.989 31.700 -0.003 0.000 0.879 4097 Y N 1.717 121.974 120.300 -0.071 0.000 2.865 4097 Y HA -0.087 4.463 4.550 -0.000 0.000 0.338 4097 Y C 1.388 177.226 175.900 -0.103 0.000 1.269 4097 Y CA 0.716 58.742 58.100 -0.123 0.000 1.585 4097 Y CB -0.296 38.026 38.460 -0.231 0.000 1.224 4097 Y HN 0.339 nan 8.280 nan 0.000 0.554 4098 Q N 3.310 123.145 119.800 0.058 0.000 2.834 4098 Q HA 0.395 4.735 4.340 -0.000 0.000 0.271 4098 Q C -1.131 174.798 176.000 -0.117 0.000 1.196 4098 Q CA -0.309 55.465 55.803 -0.049 0.000 1.063 4098 Q CB 0.847 29.506 28.738 -0.132 0.000 1.265 4098 Q HN 0.348 nan 8.270 nan 0.000 0.526 4099 V N 1.832 121.666 119.914 -0.134 0.000 2.709 4099 V HA 0.393 4.513 4.120 -0.000 0.000 0.308 4099 V C -0.492 175.492 176.094 -0.183 0.000 1.062 4099 V CA -0.960 61.217 62.300 -0.204 0.000 0.901 4099 V CB 2.342 33.932 31.823 -0.389 0.000 1.003 4099 V HN 0.549 nan 8.190 nan 0.000 0.425 4100 N N 2.446 121.041 118.700 -0.175 0.000 2.361 4100 N HA 0.778 5.518 4.740 -0.000 0.000 0.302 4100 N C -0.813 174.624 175.510 -0.122 0.000 1.074 4100 N CA -0.294 52.547 53.050 -0.349 0.000 0.850 4100 N CB 2.509 40.570 38.487 -0.710 0.000 1.228 4100 N HN 0.615 nan 8.380 nan 0.000 0.491 4101 V N -1.176 118.734 119.914 -0.007 0.000 3.049 4101 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 4101 V C -0.965 175.345 176.094 0.360 0.000 1.148 4101 V CA -0.949 61.503 62.300 0.253 0.000 0.990 4101 V CB 2.302 34.283 31.823 0.264 0.000 1.039 4101 V HN 0.408 nan 8.190 nan 0.000 0.430 4102 L N 3.654 125.045 121.223 0.280 0.000 2.349 4102 L HA 0.626 4.966 4.340 -0.000 0.000 0.278 4102 L C -0.914 176.064 176.870 0.180 0.000 0.996 4102 L CA -0.425 54.537 54.840 0.204 0.000 0.825 4102 L CB 1.858 43.998 42.059 0.136 0.000 1.243 4102 L HN 0.613 nan 8.230 nan 0.000 0.412 4103 I N 2.444 123.130 120.570 0.193 0.000 2.378 4103 I HA 0.605 4.775 4.170 -0.000 0.000 0.291 4103 I C 0.325 176.555 176.117 0.190 0.000 0.992 4103 I CA -0.310 61.102 61.300 0.187 0.000 1.154 4103 I CB 2.020 40.136 38.000 0.194 0.000 1.315 4103 I HN 0.616 nan 8.210 nan 0.000 0.448 4104 G N 3.432 112.320 108.800 0.147 0.000 2.701 4104 G HA2 0.764 4.724 3.960 -0.000 0.000 0.300 4104 G HA3 0.764 4.724 3.960 -0.000 0.000 0.300 4104 G C -1.030 173.948 174.900 0.130 0.000 1.410 4104 G CA -0.677 44.498 45.100 0.125 0.000 1.014 4104 G HN 0.883 nan 8.290 nan 0.000 0.509 4105 G N -0.663 108.223 108.800 0.143 0.000 2.576 4105 G HA2 0.488 4.448 3.960 -0.000 0.000 0.290 4105 G HA3 0.488 4.448 3.960 -0.000 0.000 0.290 4105 G C -2.270 172.742 174.900 0.185 0.000 1.442 4105 G CA -0.723 44.479 45.100 0.169 0.000 0.792 4105 G HN 0.669 nan 8.290 nan 0.000 0.491 4106 Y N 1.207 121.552 120.300 0.075 0.000 2.353 4106 Y HA 0.405 4.955 4.550 0.000 0.000 0.340 4106 Y C 0.002 175.886 175.900 -0.026 0.000 0.972 4106 Y CA -0.593 57.518 58.100 0.019 0.000 1.157 4106 Y CB 1.530 39.990 38.460 -0.001 0.000 1.157 4106 Y HN 0.409 nan 8.280 nan 0.000 0.495 4107 D N 6.016 126.283 120.400 -0.223 0.000 2.383 4107 D HA 0.004 4.644 4.640 -0.000 0.000 0.245 4107 D C 0.595 176.795 176.300 -0.166 0.000 1.263 4107 D CA 0.122 54.029 54.000 -0.156 0.000 0.936 4107 D CB 0.872 41.584 40.800 -0.147 0.000 1.053 4107 D HN 0.547 nan 8.370 nan 0.000 0.507 4108 K N 2.589 122.952 120.400 -0.062 0.000 2.442 4108 K HA -0.157 4.163 4.320 -0.000 0.000 0.198 4108 K C 1.511 178.110 176.600 -0.002 0.000 1.044 4108 K CA 0.616 56.893 56.287 -0.016 0.000 0.948 4108 K CB 0.152 32.603 32.500 -0.081 0.000 0.762 4108 K HN 0.394 nan 8.250 nan 0.000 0.472 4109 K N 0.502 120.890 120.400 -0.020 0.000 2.348 4109 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 4109 K C 1.085 177.675 176.600 -0.016 0.000 1.052 4109 K CA 0.455 56.748 56.287 0.010 0.000 1.004 4109 K CB 0.434 32.960 32.500 0.042 0.000 0.873 4109 K HN -0.085 nan 8.250 nan 0.000 0.523 4110 K N 0.305 120.667 120.400 -0.063 0.000 2.353 4110 K HA 0.184 4.504 4.320 -0.000 0.000 0.195 4110 K C -0.223 176.307 176.600 -0.116 0.000 1.031 4110 K CA -0.018 56.223 56.287 -0.077 0.000 1.079 4110 K CB 0.452 32.900 32.500 -0.086 0.000 0.857 4110 K HN 0.067 nan 8.250 nan 0.000 0.535 4111 N N 2.277 120.885 118.700 -0.154 0.000 2.710 4111 N HA -0.197 4.542 4.740 -0.000 0.000 0.249 4111 N C -0.974 174.303 175.510 -0.388 0.000 1.059 4111 N CA 1.287 54.229 53.050 -0.181 0.000 0.720 4111 N CB -0.727 37.786 38.487 0.043 0.000 0.983 4111 N HN 0.379 nan 8.380 nan 0.000 0.544 4112 K N -0.105 119.954 120.400 -0.569 0.000 2.340 4112 K HA 0.592 4.912 4.320 -0.000 0.000 0.244 4112 K C -2.597 173.635 176.600 -0.613 0.000 0.973 4112 K CA -1.584 54.436 56.287 -0.444 0.000 0.828 4112 K CB 2.233 34.603 32.500 -0.217 0.000 1.226 4112 K HN -0.144 nan 8.250 nan 0.000 0.437 4113 P HA 0.326 nan 4.420 nan 0.000 0.290 4113 P C -1.477 175.761 177.300 -0.103 0.000 1.283 4113 P CA -0.654 62.368 63.100 -0.130 0.000 0.869 4113 P CB 1.153 32.885 31.700 0.052 0.000 1.100 4114 E N 0.868 121.029 120.200 -0.065 0.000 2.292 4114 E HA 0.523 4.873 4.350 -0.000 0.000 0.272 4114 E C -1.396 175.124 176.600 -0.134 0.000 0.881 4114 E CA -0.889 55.429 56.400 -0.137 0.000 0.754 4114 E CB 2.203 31.860 29.700 -0.071 0.000 1.201 4114 E HN 0.227 nan 8.360 nan 0.000 0.425 4115 L N 3.244 124.297 121.223 -0.283 0.000 2.349 4115 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 4115 L C -1.915 174.742 176.870 -0.355 0.000 0.996 4115 L CA -0.433 54.292 54.840 -0.192 0.000 0.825 4115 L CB 0.677 42.669 42.059 -0.112 0.000 1.243 4115 L HN 0.441 nan 8.230 nan 0.000 0.412 4116 Y N 3.078 123.382 120.300 0.007 0.000 2.409 4116 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 4116 Y C -0.064 175.855 175.900 0.032 0.000 1.033 4116 Y CA -0.402 57.704 58.100 0.011 0.000 1.094 4116 Y CB 1.816 40.292 38.460 0.026 0.000 1.210 4116 Y HN 0.506 nan 8.280 nan 0.000 0.456 4117 Q N 3.894 123.794 119.800 0.168 0.000 2.331 4117 Q HA 0.658 4.998 4.340 -0.000 0.000 0.267 4117 Q C -1.656 174.469 176.000 0.209 0.000 1.006 4117 Q CA -0.554 55.331 55.803 0.137 0.000 0.818 4117 Q CB 1.409 30.141 28.738 -0.009 0.000 1.276 4117 Q HN 0.753 nan 8.270 nan 0.000 0.450 4118 I N 3.372 124.135 120.570 0.321 0.000 2.512 4118 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 4118 I C -0.884 175.333 176.117 0.167 0.000 1.069 4118 I CA -0.980 60.446 61.300 0.210 0.000 1.056 4118 I CB 1.944 40.023 38.000 0.131 0.000 1.229 4118 I HN 0.629 nan 8.210 nan 0.000 0.429 4119 D N 4.066 124.520 120.400 0.090 0.000 2.332 4119 D HA 0.118 4.758 4.640 -0.000 0.000 0.252 4119 D C 0.875 177.116 176.300 -0.098 0.000 1.050 4119 D CA -0.627 53.348 54.000 -0.042 0.000 0.970 4119 D CB 0.583 41.426 40.800 0.071 0.000 1.141 4119 D HN 0.600 nan 8.370 nan 0.000 0.485 4120 Y N -0.487 119.697 120.300 -0.194 0.000 2.516 4120 Y HA -0.086 4.464 4.550 0.000 0.000 0.284 4120 Y C 1.123 176.949 175.900 -0.124 0.000 1.166 4120 Y CA 0.951 58.939 58.100 -0.187 0.000 1.350 4120 Y CB -0.655 37.704 38.460 -0.169 0.000 0.967 4120 Y HN 0.328 nan 8.280 nan 0.000 0.568 4121 L N 0.124 120.902 121.223 -0.742 0.000 2.446 4121 L HA 0.246 4.586 4.340 -0.000 0.000 0.219 4121 L C 1.833 178.542 176.870 -0.269 0.000 1.116 4121 L CA 0.800 55.288 54.840 -0.587 0.000 0.844 4121 L CB -0.394 41.317 42.059 -0.579 0.000 0.970 4121 L HN 0.600 nan 8.230 nan 0.000 0.457 4122 G N -0.013 108.673 108.800 -0.190 0.000 2.144 4122 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 4122 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 4122 G C 0.277 175.137 174.900 -0.066 0.000 0.988 4122 G CA 0.017 45.056 45.100 -0.101 0.000 0.659 4122 G HN 0.213 nan 8.290 nan 0.000 0.522 4123 T N 1.942 116.454 114.554 -0.071 0.000 2.751 4123 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 4123 T C 0.152 174.868 174.700 0.027 0.000 0.919 4123 T CA 0.446 62.531 62.100 -0.025 0.000 1.136 4123 T CB 1.241 70.092 68.868 -0.028 0.000 0.875 4123 T HN 0.313 nan 8.240 nan 0.000 0.532 4124 K N 3.373 123.792 120.400 0.033 0.000 2.345 4124 K HA 0.678 4.998 4.320 -0.000 0.000 0.255 4124 K C -1.636 175.011 176.600 0.079 0.000 0.934 4124 K CA -0.701 55.628 56.287 0.070 0.000 0.801 4124 K CB 2.098 34.630 32.500 0.053 0.000 1.137 4124 K HN 0.437 nan 8.250 nan 0.000 0.424 4125 V N 2.605 122.582 119.914 0.105 0.000 3.048 4125 V HA 0.330 4.450 4.120 -0.000 0.000 0.303 4125 V C -1.340 174.790 176.094 0.060 0.000 1.214 4125 V CA -0.744 61.598 62.300 0.070 0.000 0.984 4125 V CB 2.064 33.892 31.823 0.008 0.000 1.054 4125 V HN 0.874 nan 8.190 nan 0.000 0.430 4126 E N 4.709 124.900 120.200 -0.014 0.000 2.249 4126 E HA 0.594 4.944 4.350 -0.000 0.000 0.280 4126 E C -1.620 174.830 176.600 -0.249 0.000 1.016 4126 E CA -0.294 55.963 56.400 -0.237 0.000 0.830 4126 E CB 1.466 30.951 29.700 -0.359 0.000 1.081 4126 E HN 0.647 nan 8.360 nan 0.000 0.395 4127 L N 4.321 125.360 121.223 -0.306 0.000 2.376 4127 L HA 0.362 4.702 4.340 -0.000 0.000 0.258 4127 L C -1.978 174.677 176.870 -0.358 0.000 1.013 4127 L CA -2.046 52.589 54.840 -0.341 0.000 0.822 4127 L CB 2.187 44.040 42.059 -0.343 0.000 1.388 4127 L HN 0.341 nan 8.230 nan 0.000 0.413 4128 P HA -0.015 nan 4.420 nan 0.000 0.220 4128 P C -1.266 175.768 177.300 -0.443 0.000 1.152 4128 P CA 1.083 63.882 63.100 -0.502 0.000 0.812 4128 P CB 0.181 31.381 31.700 -0.835 0.000 0.792 4129 Y N -4.073 115.975 120.300 -0.420 0.000 2.624 4129 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 4129 Y C -0.336 175.403 175.900 -0.269 0.000 1.155 4129 Y CA -1.641 56.263 58.100 -0.326 0.000 1.046 4129 Y CB 0.637 38.862 38.460 -0.392 0.000 1.316 4129 Y HN -0.060 nan 8.280 nan 0.000 0.457 4130 G N -0.043 108.821 108.800 0.107 0.000 2.623 4130 G HA2 0.867 4.827 3.960 -0.000 0.000 0.290 4130 G HA3 0.867 4.827 3.960 -0.000 0.000 0.290 4130 G C -2.077 172.946 174.900 0.204 0.000 1.437 4130 G CA -0.472 44.721 45.100 0.156 0.000 0.798 4130 G HN 1.551 nan 8.290 nan 0.000 0.488 4131 A N 0.280 123.165 122.820 0.108 0.000 2.599 4131 A HA 0.787 5.107 4.320 -0.000 0.000 0.294 4131 A C -1.580 175.855 177.584 -0.247 0.000 1.055 4131 A CA -0.706 51.297 52.037 -0.058 0.000 0.683 4131 A CB 1.313 20.301 19.000 -0.021 0.000 1.278 4131 A HN 0.835 nan 8.150 nan 0.000 0.412 4132 H N -0.161 118.917 119.070 0.014 0.000 2.737 4132 H HA 0.774 5.330 4.556 -0.000 0.000 0.358 4132 H C 0.973 176.283 175.328 -0.031 0.000 1.187 4132 H CA 0.568 56.614 56.048 -0.004 0.000 1.221 4132 H CB 1.661 31.437 29.762 0.024 0.000 1.799 4132 H HN 1.998 nan 8.280 nan 0.000 0.568 4133 G N 0.100 108.958 108.800 0.097 0.000 2.539 4133 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.256 4133 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.256 4133 G C -0.016 174.837 174.900 -0.078 0.000 1.233 4133 G CA 0.534 45.607 45.100 -0.045 0.000 0.936 4133 G HN 0.591 nan 8.290 nan 0.000 0.571 4134 Y N 1.482 121.840 120.300 0.097 0.000 2.466 4134 Y HA 0.269 4.819 4.550 -0.000 0.000 0.272 4134 Y C 3.033 179.042 175.900 0.183 0.000 1.169 4134 Y CA 1.186 59.368 58.100 0.138 0.000 1.285 4134 Y CB 0.196 38.642 38.460 -0.023 0.000 1.078 4134 Y HN 0.384 nan 8.280 nan 0.000 0.523 4135 S N -0.062 115.759 115.700 0.201 0.000 2.407 4135 S HA -0.264 4.206 4.470 -0.000 0.000 0.235 4135 S C 2.437 177.047 174.600 0.018 0.000 1.036 4135 S CA 1.471 59.744 58.200 0.122 0.000 1.013 4135 S CB -0.773 62.436 63.200 0.016 0.000 0.820 4135 S HN 0.716 nan 8.310 nan 0.000 0.476 4136 G N 0.238 108.903 108.800 -0.226 0.000 2.432 4136 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 4136 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 4136 G C 1.045 175.550 174.900 -0.658 0.000 1.135 4136 G CA 0.511 45.065 45.100 -0.909 0.000 0.767 4136 G HN 0.502 nan 8.290 nan 0.000 0.550 4137 F N -0.164 119.542 119.950 -0.408 0.000 2.146 4137 F HA 0.072 4.599 4.527 0.000 0.000 0.298 4137 F C 2.334 177.947 175.800 -0.312 0.000 1.096 4137 F CA 0.783 58.549 58.000 -0.390 0.000 1.275 4137 F CB -0.542 38.141 39.000 -0.528 0.000 1.008 4137 F HN 0.167 nan 8.300 nan 0.000 0.480 4138 Y N -0.663 119.736 120.300 0.165 0.000 2.457 4138 Y HA -0.068 4.482 4.550 -0.000 0.000 0.292 4138 Y C 2.449 178.410 175.900 0.102 0.000 1.125 4138 Y CA 1.148 59.318 58.100 0.117 0.000 1.254 4138 Y CB -0.813 37.701 38.460 0.091 0.000 1.012 4138 Y HN 0.091 nan 8.280 nan 0.000 0.555 4139 T N -4.785 109.901 114.554 0.220 0.000 3.000 4139 T HA 0.028 4.378 4.350 -0.000 0.000 0.248 4139 T C 1.422 176.277 174.700 0.259 0.000 1.034 4139 T CA 0.056 62.280 62.100 0.207 0.000 1.060 4139 T CB -0.559 68.420 68.868 0.186 0.000 0.983 4139 T HN 0.008 nan 8.240 nan 0.000 0.482 4140 F N 3.540 123.487 119.950 -0.005 0.000 2.365 4140 F HA 0.070 4.597 4.527 0.000 0.000 0.300 4140 F C 2.776 178.563 175.800 -0.022 0.000 1.090 4140 F CA 0.241 58.220 58.000 -0.034 0.000 1.408 4140 F CB -0.790 38.188 39.000 -0.036 0.000 1.060 4140 F HN 0.372 nan 8.300 nan 0.000 0.534 4141 S N -0.435 115.379 115.700 0.190 0.000 2.406 4141 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 4141 S C 2.124 176.797 174.600 0.122 0.000 1.020 4141 S CA 0.682 58.958 58.200 0.125 0.000 0.965 4141 S CB -0.818 62.449 63.200 0.111 0.000 0.798 4141 S HN 0.366 nan 8.310 nan 0.000 0.488 4142 L N 0.808 122.116 121.223 0.142 0.000 2.072 4142 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 4142 L C 2.563 179.500 176.870 0.112 0.000 1.079 4142 L CA 0.984 55.938 54.840 0.189 0.000 0.752 4142 L CB -0.556 41.613 42.059 0.183 0.000 0.906 4142 L HN 0.295 nan 8.230 nan 0.000 0.436 4143 L N -0.796 120.375 121.223 -0.085 0.000 2.005 4143 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 4143 L C 2.263 178.984 176.870 -0.247 0.000 1.072 4143 L CA 1.046 55.642 54.840 -0.406 0.000 0.744 4143 L CB -0.879 40.436 42.059 -1.240 0.000 0.895 4143 L HN 0.252 nan 8.230 nan 0.000 0.433 4144 D N -0.621 119.713 120.400 -0.110 0.000 2.192 4144 D HA -0.292 4.348 4.640 -0.000 0.000 0.189 4144 D C 2.033 178.406 176.300 0.122 0.000 1.007 4144 D CA 2.049 56.100 54.000 0.086 0.000 0.859 4144 D CB -0.280 40.567 40.800 0.077 0.000 0.936 4144 D HN 0.390 nan 8.370 nan 0.000 0.447 4145 H N -0.385 118.653 119.070 -0.053 0.000 2.317 4145 H HA 0.009 4.565 4.556 -0.000 0.000 0.304 4145 H C 1.322 176.538 175.328 -0.186 0.000 1.067 4145 H CA 1.745 57.693 56.048 -0.166 0.000 1.352 4145 H CB -0.388 29.191 29.762 -0.305 0.000 1.398 4145 H HN 0.267 nan 8.280 nan 0.000 0.510 4146 H N -1.762 117.254 119.070 -0.090 0.000 2.529 4146 H HA 0.100 4.656 4.556 -0.000 0.000 0.277 4146 H C -0.625 174.685 175.328 -0.030 0.000 1.004 4146 H CA -0.113 55.826 56.048 -0.182 0.000 1.167 4146 H CB 0.026 29.678 29.762 -0.183 0.000 1.445 4146 H HN 0.250 nan 8.280 nan 0.000 0.554 4147 Y N 1.488 121.790 120.300 0.003 0.000 2.350 4147 Y HA 0.411 4.961 4.550 -0.000 0.000 0.340 4147 Y C -0.575 175.355 175.900 0.050 0.000 1.006 4147 Y CA -1.204 56.913 58.100 0.029 0.000 1.166 4147 Y CB 0.262 38.756 38.460 0.056 0.000 1.168 4147 Y HN -0.084 nan 8.280 nan 0.000 0.502 4148 R N 6.803 126.944 120.500 -0.598 0.000 2.637 4148 R HA 0.409 4.749 4.340 -0.000 0.000 0.291 4148 R C -2.224 173.506 176.300 -0.949 0.000 0.963 4148 R CA -2.480 53.283 56.100 -0.560 0.000 0.901 4148 R CB 1.131 31.277 30.300 -0.256 0.000 1.160 4148 R HN 0.428 nan 8.270 nan 0.000 0.457 4149 P HA 0.037 nan 4.420 nan 0.000 0.249 4149 P C -0.491 176.707 177.300 -0.170 0.000 1.229 4149 P CA 0.432 63.323 63.100 -0.347 0.000 0.788 4149 P CB 0.241 31.905 31.700 -0.059 0.000 1.072 4150 D N -2.261 118.034 120.400 -0.174 0.000 2.342 4150 D HA 0.039 4.679 4.640 -0.000 0.000 0.221 4150 D C 0.527 176.776 176.300 -0.084 0.000 1.101 4150 D CA -0.098 53.846 54.000 -0.093 0.000 0.837 4150 D CB -0.620 40.138 40.800 -0.071 0.000 0.938 4150 D HN 0.037 nan 8.370 nan 0.000 0.508 4151 M N 1.780 121.306 119.600 -0.123 0.000 2.238 4151 M HA 0.096 4.576 4.480 -0.000 0.000 0.350 4151 M C 0.510 176.798 176.300 -0.020 0.000 1.321 4151 M CA 0.010 55.262 55.300 -0.079 0.000 1.097 4151 M CB 0.882 33.427 32.600 -0.092 0.000 1.713 4151 M HN 0.138 nan 8.290 nan 0.000 0.455 4152 T N -0.034 114.514 114.554 -0.009 0.000 2.795 4152 T HA 0.054 4.404 4.350 -0.000 0.000 0.314 4152 T C 1.142 175.858 174.700 0.026 0.000 1.069 4152 T CA -0.479 61.626 62.100 0.010 0.000 1.071 4152 T CB 0.495 69.367 68.868 0.007 0.000 0.988 4152 T HN 0.725 nan 8.240 nan 0.000 0.543 4153 T N 0.348 114.922 114.554 0.033 0.000 2.833 4153 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 4153 T C 1.809 176.536 174.700 0.045 0.000 1.054 4153 T CA 1.597 63.724 62.100 0.044 0.000 1.135 4153 T CB -0.354 68.537 68.868 0.039 0.000 0.869 4153 T HN 0.822 nan 8.240 nan 0.000 0.466 4154 E N 1.529 121.751 120.200 0.036 0.000 2.047 4154 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 4154 E C 2.101 178.723 176.600 0.037 0.000 0.987 4154 E CA 1.281 57.704 56.400 0.038 0.000 0.799 4154 E CB -0.209 29.506 29.700 0.026 0.000 0.752 4154 E HN 0.521 nan 8.360 nan 0.000 0.449 4155 E N -0.852 119.361 120.200 0.023 0.000 2.209 4155 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 4155 E C 1.822 178.440 176.600 0.030 0.000 0.993 4155 E CA 0.963 57.370 56.400 0.013 0.000 0.819 4155 E CB -0.233 29.464 29.700 -0.005 0.000 0.745 4155 E HN 0.441 nan 8.360 nan 0.000 0.477 4156 G N 0.388 109.219 108.800 0.051 0.000 2.453 4156 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 4156 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 4156 G C 1.500 176.458 174.900 0.096 0.000 1.147 4156 G CA -0.110 45.038 45.100 0.081 0.000 0.802 4156 G HN 0.081 nan 8.290 nan 0.000 0.535 4157 L N 0.582 121.868 121.223 0.104 0.000 2.046 4157 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 4157 L C 2.519 179.503 176.870 0.190 0.000 1.077 4157 L CA 1.306 56.250 54.840 0.174 0.000 0.747 4157 L CB -0.357 41.820 42.059 0.197 0.000 0.896 4157 L HN 0.133 nan 8.230 nan 0.000 0.432 4158 D N 0.065 120.524 120.400 0.097 0.000 2.092 4158 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 4158 D C 2.013 178.333 176.300 0.033 0.000 0.994 4158 D CA 1.155 55.179 54.000 0.040 0.000 0.828 4158 D CB -0.315 40.484 40.800 -0.003 0.000 0.963 4158 D HN 0.131 nan 8.370 nan 0.000 0.450 4159 L N 0.789 122.029 121.223 0.029 0.000 2.187 4159 L HA -0.108 4.232 4.340 -0.000 0.000 0.213 4159 L C 1.929 178.837 176.870 0.063 0.000 1.100 4159 L CA 1.148 55.997 54.840 0.015 0.000 0.765 4159 L CB -0.351 41.727 42.059 0.032 0.000 0.904 4159 L HN 0.065 nan 8.230 nan 0.000 0.437 4160 L N -0.492 120.806 121.223 0.125 0.000 2.044 4160 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 4160 L C 2.444 179.461 176.870 0.244 0.000 1.075 4160 L CA 1.674 56.618 54.840 0.173 0.000 0.747 4160 L CB -0.737 41.435 42.059 0.189 0.000 0.903 4160 L HN 0.400 nan 8.230 nan 0.000 0.435 4161 K N -0.324 120.249 120.400 0.287 0.000 2.152 4161 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 4161 K C 2.085 178.728 176.600 0.071 0.000 1.048 4161 K CA 1.153 57.524 56.287 0.141 0.000 0.933 4161 K CB -0.021 32.383 32.500 -0.161 0.000 0.721 4161 K HN 0.185 nan 8.250 nan 0.000 0.447 4162 L N 0.439 121.691 121.223 0.048 0.000 2.217 4162 L HA -0.165 4.174 4.340 -0.000 0.000 0.211 4162 L C 2.083 178.990 176.870 0.061 0.000 1.107 4162 L CA 1.272 56.124 54.840 0.021 0.000 0.783 4162 L CB -0.215 41.825 42.059 -0.032 0.000 0.919 4162 L HN 0.223 nan 8.230 nan 0.000 0.442 4163 C N -2.446 116.907 119.300 0.088 0.000 2.500 4163 C HA -0.062 4.398 4.460 -0.000 0.000 0.279 4163 C C 2.648 177.708 174.990 0.116 0.000 1.288 4163 C CA 0.566 59.646 59.018 0.104 0.000 1.710 4163 C CB -0.611 27.189 27.740 0.101 0.000 2.052 4163 C HN 0.382 nan 8.230 nan 0.000 0.488 4164 V N 0.920 120.920 119.914 0.144 0.000 2.324 4164 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 4164 V C 2.467 178.669 176.094 0.180 0.000 1.060 4164 V CA 2.001 64.415 62.300 0.190 0.000 1.042 4164 V CB -0.921 31.065 31.823 0.271 0.000 0.650 4164 V HN 0.626 nan 8.190 nan 0.000 0.450 4165 Q N -0.447 119.421 119.800 0.114 0.000 2.084 4165 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 4165 Q C 2.356 178.396 176.000 0.065 0.000 0.978 4165 Q CA 1.932 57.777 55.803 0.070 0.000 0.844 4165 Q CB -0.188 28.568 28.738 0.030 0.000 0.898 4165 Q HN 0.692 nan 8.270 nan 0.000 0.426 4166 E N 0.900 121.143 120.200 0.073 0.000 2.150 4166 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 4166 E C 1.665 178.271 176.600 0.010 0.000 0.985 4166 E CA 0.929 57.367 56.400 0.063 0.000 0.814 4166 E CB -0.178 29.586 29.700 0.107 0.000 0.752 4166 E HN 0.313 nan 8.360 nan 0.000 0.466 4167 L N 0.192 121.436 121.223 0.034 0.000 2.156 4167 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 4167 L C 2.196 179.124 176.870 0.097 0.000 1.095 4167 L CA 1.292 56.109 54.840 -0.038 0.000 0.770 4167 L CB -0.221 41.832 42.059 -0.010 0.000 0.914 4167 L HN 0.170 nan 8.230 nan 0.000 0.439 4168 E N -0.398 119.902 120.200 0.167 0.000 2.285 4168 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 4168 E C 1.964 178.558 176.600 -0.009 0.000 0.997 4168 E CA 0.521 56.972 56.400 0.084 0.000 0.845 4168 E CB 0.235 29.945 29.700 0.017 0.000 0.782 4168 E HN 0.315 nan 8.360 nan 0.000 0.491 4169 K N 0.448 120.837 120.400 -0.019 0.000 2.078 4169 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 4169 K C 1.579 178.141 176.600 -0.063 0.000 1.043 4169 K CA 0.578 56.845 56.287 -0.033 0.000 0.960 4169 K CB 0.447 32.941 32.500 -0.009 0.000 0.761 4169 K HN -0.136 nan 8.250 nan 0.000 0.448 4170 R N -0.032 120.391 120.500 -0.129 0.000 2.432 4170 R HA 0.243 4.583 4.340 -0.000 0.000 0.260 4170 R C -0.001 176.090 176.300 -0.347 0.000 0.935 4170 R CA 0.010 56.016 56.100 -0.157 0.000 1.080 4170 R CB 0.523 30.803 30.300 -0.033 0.000 1.155 4170 R HN 0.271 nan 8.270 nan 0.000 0.531 4171 M N 1.309 120.694 119.600 -0.359 0.000 2.243 4171 M HA 0.286 4.766 4.480 -0.000 0.000 0.324 4171 M C -1.720 174.536 176.300 -0.073 0.000 1.031 4171 M CA -2.035 53.081 55.300 -0.308 0.000 0.949 4171 M CB 2.242 34.623 32.600 -0.366 0.000 1.615 4171 M HN -0.236 nan 8.290 nan 0.000 0.430 4172 P HA -0.014 nan 4.420 nan 0.000 0.221 4172 P C -0.125 177.186 177.300 0.020 0.000 1.150 4172 P CA 0.968 64.061 63.100 -0.011 0.000 0.800 4172 P CB 0.147 31.839 31.700 -0.013 0.000 0.787 4173 M N 0.561 120.202 119.600 0.068 0.000 2.217 4173 M HA 0.114 4.594 4.480 -0.000 0.000 0.354 4173 M C 0.159 176.533 176.300 0.123 0.000 1.225 4173 M CA -0.783 54.584 55.300 0.113 0.000 1.137 4173 M CB -0.415 32.283 32.600 0.165 0.000 1.576 4173 M HN -0.190 nan 8.290 nan 0.000 0.461 4174 D N 3.536 123.957 120.400 0.036 0.000 2.441 4174 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 4174 D C 0.241 176.515 176.300 -0.044 0.000 1.156 4174 D CA -0.296 53.648 54.000 -0.093 0.000 0.896 4174 D CB -0.015 40.734 40.800 -0.085 0.000 1.028 4174 D HN 0.424 nan 8.370 nan 0.000 0.509 4175 F N 1.411 121.362 119.950 0.002 0.000 2.765 4175 F HA 0.359 4.886 4.527 -0.000 0.000 0.302 4175 F C 1.104 176.912 175.800 0.013 0.000 1.111 4175 F CA -0.742 57.265 58.000 0.011 0.000 1.359 4175 F CB -0.090 38.921 39.000 0.018 0.000 1.097 4175 F HN 0.047 nan 8.300 nan 0.000 0.577 4176 K N 1.267 121.512 120.400 -0.259 0.000 3.129 4176 K HA -0.123 4.197 4.320 -0.000 0.000 0.273 4176 K C 0.719 177.296 176.600 -0.037 0.000 1.123 4176 K CA 0.743 56.954 56.287 -0.127 0.000 0.800 4176 K CB -1.863 30.622 32.500 -0.026 0.000 1.238 4176 K HN 1.095 nan 8.250 nan 0.000 0.492 4177 G N -1.884 106.882 108.800 -0.057 0.000 2.660 4177 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.247 4177 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.247 4177 G C -0.340 174.735 174.900 0.293 0.000 1.328 4177 G CA -0.229 44.946 45.100 0.125 0.000 0.884 4177 G HN 0.913 nan 8.290 nan 0.000 0.531 4178 V N -2.584 117.467 119.914 0.230 0.000 3.141 4178 V HA 0.897 5.016 4.120 -0.000 0.000 0.312 4178 V C 0.246 176.379 176.094 0.066 0.000 1.157 4178 V CA -1.368 61.021 62.300 0.147 0.000 1.041 4178 V CB 2.086 33.982 31.823 0.122 0.000 1.071 4178 V HN 1.116 nan 8.190 nan 0.000 0.441 4179 I N 1.472 122.037 120.570 -0.009 0.000 2.418 4179 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 4179 I C -0.835 175.201 176.117 -0.136 0.000 1.008 4179 I CA -0.889 60.379 61.300 -0.052 0.000 1.104 4179 I CB 2.044 40.021 38.000 -0.038 0.000 1.264 4179 I HN 0.437 nan 8.210 nan 0.000 0.438 4180 V N 6.759 126.534 119.914 -0.231 0.000 2.407 4180 V HA 0.390 4.510 4.120 -0.000 0.000 0.278 4180 V C 0.048 176.035 176.094 -0.177 0.000 1.037 4180 V CA -0.624 61.487 62.300 -0.314 0.000 0.900 4180 V CB 1.302 32.717 31.823 -0.680 0.000 0.983 4180 V HN 0.653 nan 8.190 nan 0.000 0.459 4181 K N 4.701 125.026 120.400 -0.125 0.000 2.259 4181 K HA 0.767 5.087 4.320 -0.000 0.000 0.249 4181 K C -1.218 175.352 176.600 -0.051 0.000 0.942 4181 K CA -0.679 55.565 56.287 -0.071 0.000 0.816 4181 K CB 2.553 35.023 32.500 -0.050 0.000 1.155 4181 K HN 0.529 nan 8.250 nan 0.000 0.428 4182 I N 1.769 122.323 120.570 -0.026 0.000 2.545 4182 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 4182 I C -0.882 175.244 176.117 0.015 0.000 1.040 4182 I CA -1.282 60.016 61.300 -0.003 0.000 1.068 4182 I CB 2.114 40.113 38.000 -0.002 0.000 1.251 4182 I HN 0.155 nan 8.210 nan 0.000 0.424 4183 V N 4.951 124.891 119.914 0.044 0.000 2.378 4183 V HA 0.455 4.575 4.120 -0.000 0.000 0.288 4183 V C -0.709 175.438 176.094 0.088 0.000 1.016 4183 V CA -0.371 61.973 62.300 0.073 0.000 0.840 4183 V CB 1.461 33.349 31.823 0.109 0.000 0.994 4183 V HN 0.894 nan 8.190 nan 0.000 0.431 4184 D N 3.732 124.134 120.400 0.004 0.000 2.867 4184 D HA 0.259 4.898 4.640 -0.000 0.000 0.308 4184 D C 0.937 176.908 176.300 -0.550 0.000 1.202 4184 D CA -0.652 53.211 54.000 -0.229 0.000 1.035 4184 D CB 0.902 41.595 40.800 -0.178 0.000 1.427 4184 D HN 0.340 nan 8.370 nan 0.000 0.570 4185 K N -0.482 119.284 120.400 -1.057 0.000 2.160 4185 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 4185 K C 0.242 176.725 176.600 -0.195 0.000 1.047 4185 K CA 1.570 57.361 56.287 -0.828 0.000 0.930 4185 K CB -0.368 31.780 32.500 -0.587 0.000 0.720 4185 K HN 0.217 nan 8.250 nan 0.000 0.450 4186 D N 0.890 121.223 120.400 -0.111 0.000 2.340 4186 D HA 0.119 4.758 4.640 -0.000 0.000 0.220 4186 D C 1.121 177.437 176.300 0.027 0.000 1.039 4186 D CA 1.006 55.007 54.000 0.002 0.000 0.866 4186 D CB 0.759 41.539 40.800 -0.033 0.000 0.913 4186 D HN 0.540 nan 8.370 nan 0.000 0.523 4187 G N 0.830 109.673 108.800 0.071 0.000 2.384 4187 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.200 4187 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.200 4187 G C -0.916 173.971 174.900 -0.021 0.000 1.205 4187 G CA -0.709 44.364 45.100 -0.045 0.000 1.116 4187 G HN 0.148 nan 8.290 nan 0.000 0.547 4188 I N 2.404 122.942 120.570 -0.054 0.000 2.359 4188 I HA 0.455 4.624 4.170 -0.000 0.000 0.284 4188 I C 0.763 176.865 176.117 -0.026 0.000 1.018 4188 I CA -0.597 60.688 61.300 -0.026 0.000 1.173 4188 I CB 1.146 39.131 38.000 -0.026 0.000 1.326 4188 I HN 0.678 nan 8.210 nan 0.000 0.462 4189 R N 5.264 125.753 120.500 -0.018 0.000 2.873 4189 R HA 0.651 4.991 4.340 -0.000 0.000 0.264 4189 R C -0.917 175.373 176.300 -0.017 0.000 1.026 4189 R CA -0.941 55.149 56.100 -0.016 0.000 1.002 4189 R CB 1.823 32.115 30.300 -0.013 0.000 1.174 4189 R HN 0.519 nan 8.270 nan 0.000 0.488 4190 Q N 1.826 121.617 119.800 -0.015 0.000 2.325 4190 Q HA 0.289 4.629 4.340 -0.000 0.000 0.270 4190 Q C -1.327 174.667 176.000 -0.009 0.000 1.020 4190 Q CA -0.910 54.880 55.803 -0.021 0.000 0.785 4190 Q CB 2.232 30.958 28.738 -0.020 0.000 1.259 4190 Q HN 0.572 nan 8.270 nan 0.000 0.452 4191 V N 4.710 124.615 119.914 -0.016 0.000 2.370 4191 V HA 0.042 4.162 4.120 -0.000 0.000 0.257 4191 V C -0.026 176.094 176.094 0.043 0.000 1.064 4191 V CA -0.101 62.212 62.300 0.022 0.000 0.975 4191 V CB 0.202 32.046 31.823 0.036 0.000 1.067 4191 V HN 0.853 nan 8.190 nan 0.000 0.485 4192 D N 2.147 122.577 120.400 0.051 0.000 2.358 4192 D HA 0.018 4.658 4.640 -0.000 0.000 0.224 4192 D C 0.245 176.595 176.300 0.084 0.000 1.123 4192 D CA -0.205 53.831 54.000 0.059 0.000 0.833 4192 D CB 0.055 40.877 40.800 0.036 0.000 0.946 4192 D HN 0.689 nan 8.370 nan 0.000 0.505 4193 D N -0.283 120.187 120.400 0.117 0.000 2.502 4193 D HA 0.093 4.733 4.640 -0.000 0.000 0.301 4193 D C -0.493 175.916 176.300 0.182 0.000 1.202 4193 D CA -0.702 53.364 54.000 0.110 0.000 0.878 4193 D CB 0.020 40.862 40.800 0.071 0.000 1.062 4193 D HN 0.070 nan 8.370 nan 0.000 0.499 4194 F N 1.115 121.071 119.950 0.010 0.000 2.549 4194 F HA 0.125 4.652 4.527 -0.000 0.000 0.275 4194 F C 1.450 177.258 175.800 0.013 0.000 0.990 4194 F CA 0.403 58.411 58.000 0.014 0.000 1.274 4194 F CB 0.512 39.525 39.000 0.021 0.000 1.064 4194 F HN -0.083 nan 8.300 nan 0.000 0.715 4195 Q N 0.983 120.816 119.800 0.054 0.000 2.362 4195 Q HA 0.360 4.700 4.340 -0.000 0.000 0.210 4195 Q C 0.038 175.987 176.000 -0.084 0.000 0.924 4195 Q CA 0.688 56.472 55.803 -0.031 0.000 0.982 4195 Q CB -0.177 28.583 28.738 0.036 0.000 1.028 4195 Q HN 0.364 nan 8.270 nan 0.000 0.482 4196 A N -1.075 121.663 122.820 -0.137 0.000 2.360 4196 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 4196 A C -0.097 177.418 177.584 -0.116 0.000 2.743 4196 A CA -0.542 51.430 52.037 -0.107 0.000 1.679 4196 A CB -0.196 18.770 19.000 -0.055 0.000 0.422 4196 A HN 0.325 nan 8.150 nan 0.000 0.653 4197 Q N 0.000 119.686 119.800 -0.189 0.000 2.315 4197 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 4197 Q CA 0.000 55.716 55.803 -0.145 0.000 1.022 4197 Q CB 0.000 28.634 28.738 -0.173 0.000 1.108 4197 Q HN 0.000 nan 8.270 nan 0.000 0.481