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_Y 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 0.000 176.351 176.300 0.084 0.000 1.140 401 M CA 0.000 55.334 55.300 0.057 0.000 0.988 401 M CB 0.000 32.620 32.600 0.032 0.000 1.302 4002 I N 3.697 124.231 120.570 -0.061 0.000 2.301 4002 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 4002 I C -0.179 175.897 176.117 -0.067 0.000 1.046 4002 I CA -0.505 60.720 61.300 -0.124 0.000 1.282 4002 I CB 0.846 38.631 38.000 -0.357 0.000 1.409 4002 I HN 0.228 nan 8.210 nan 0.000 0.484 4003 I N 8.238 128.801 120.570 -0.012 0.000 2.390 4003 I HA 0.437 4.607 4.170 -0.000 0.000 0.283 4003 I C -0.121 176.008 176.117 0.020 0.000 1.016 4003 I CA -0.370 60.941 61.300 0.019 0.000 1.151 4003 I CB 1.288 39.348 38.000 0.100 0.000 1.293 4003 I HN 0.422 nan 8.210 nan 0.000 0.458 4004 L N 4.718 125.944 121.223 0.005 0.000 2.301 4004 L HA 0.961 5.301 4.340 -0.000 0.000 0.264 4004 L C 0.117 177.005 176.870 0.029 0.000 1.016 4004 L CA -0.687 54.169 54.840 0.027 0.000 0.821 4004 L CB 2.601 44.674 42.059 0.023 0.000 1.346 4004 L HN 0.643 nan 8.230 nan 0.000 0.429 4005 G N 1.436 110.267 108.800 0.052 0.000 2.691 4005 G HA2 0.506 4.466 3.960 -0.000 0.000 0.298 4005 G HA3 0.506 4.466 3.960 -0.000 0.000 0.298 4005 G C -2.134 172.805 174.900 0.064 0.000 1.471 4005 G CA -0.357 44.770 45.100 0.043 0.000 0.912 4005 G HN 0.599 nan 8.290 nan 0.000 0.553 4006 I N 1.424 122.031 120.570 0.062 0.000 2.534 4006 I HA 0.701 4.871 4.170 -0.000 0.000 0.288 4006 I C -0.746 175.426 176.117 0.091 0.000 1.077 4006 I CA -1.168 60.184 61.300 0.087 0.000 1.051 4006 I CB 1.993 40.062 38.000 0.116 0.000 1.234 4006 I HN 0.514 nan 8.210 nan 0.000 0.425 4007 R N 7.295 127.843 120.500 0.080 0.000 2.254 4007 R HA 0.501 4.841 4.340 -0.000 0.000 0.318 4007 R C -0.664 175.755 176.300 0.199 0.000 1.031 4007 R CA -0.152 56.003 56.100 0.091 0.000 0.905 4007 R CB 1.289 31.594 30.300 0.009 0.000 1.050 4007 R HN 0.704 nan 8.270 nan 0.000 0.456 4008 V N 2.522 122.533 119.914 0.161 0.000 6.113 4008 V HA 0.281 4.401 4.120 -0.000 0.000 0.273 4008 V C 1.472 177.621 176.094 0.092 0.000 1.580 4008 V CA 0.020 62.412 62.300 0.153 0.000 0.634 4008 V CB -0.198 31.690 31.823 0.109 0.000 1.447 4008 V HN 0.770 nan 8.190 nan 0.000 0.389 4009 Q N -0.218 119.617 119.800 0.058 0.000 2.107 4009 Q HA -0.006 4.334 4.340 -0.000 0.000 0.195 4009 Q C 1.333 177.381 176.000 0.080 0.000 0.964 4009 Q CA 1.885 57.714 55.803 0.043 0.000 0.833 4009 Q CB 0.098 28.848 28.738 0.020 0.000 0.910 4009 Q HN 0.824 nan 8.270 nan 0.000 0.465 4010 D N -0.143 120.320 120.400 0.105 0.000 2.440 4010 D HA 0.184 4.824 4.640 -0.000 0.000 0.216 4010 D C -0.419 176.018 176.300 0.229 0.000 1.150 4010 D CA 0.556 54.658 54.000 0.170 0.000 0.832 4010 D CB 1.072 41.933 40.800 0.102 0.000 0.992 4010 D HN 0.272 nan 8.370 nan 0.000 0.502 4011 S N -1.541 114.275 115.700 0.193 0.000 2.663 4011 S HA 0.457 4.927 4.470 -0.000 0.000 0.264 4011 S C -1.361 173.322 174.600 0.139 0.000 1.112 4011 S CA -0.845 57.468 58.200 0.188 0.000 0.823 4011 S CB 1.594 64.857 63.200 0.105 0.000 1.111 4011 S HN -0.181 nan 8.310 nan 0.000 0.476 4012 V N 1.010 120.997 119.914 0.122 0.000 2.735 4012 V HA 0.666 4.786 4.120 -0.000 0.000 0.310 4012 V C -0.814 175.316 176.094 0.061 0.000 1.061 4012 V CA -0.643 61.709 62.300 0.087 0.000 0.913 4012 V CB 1.533 33.407 31.823 0.084 0.000 1.005 4012 V HN 0.877 nan 8.190 nan 0.000 0.428 4013 I N 4.445 125.042 120.570 0.045 0.000 2.465 4013 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 4013 I C -1.074 175.041 176.117 -0.003 0.000 1.014 4013 I CA -0.528 60.778 61.300 0.011 0.000 1.093 4013 I CB 2.036 40.041 38.000 0.007 0.000 1.267 4013 I HN 0.327 nan 8.210 nan 0.000 0.431 4014 L N 5.628 126.832 121.223 -0.032 0.000 2.356 4014 L HA 0.763 5.103 4.340 -0.000 0.000 0.277 4014 L C -0.132 176.690 176.870 -0.080 0.000 0.996 4014 L CA -0.547 54.273 54.840 -0.035 0.000 0.822 4014 L CB 1.902 43.949 42.059 -0.020 0.000 1.256 4014 L HN 0.656 nan 8.230 nan 0.000 0.413 4015 A N 2.193 124.971 122.820 -0.070 0.000 2.320 4015 A HA 0.919 5.239 4.320 -0.000 0.000 0.334 4015 A C -0.465 177.078 177.584 -0.069 0.000 1.147 4015 A CA -0.471 51.512 52.037 -0.090 0.000 0.820 4015 A CB 1.335 20.291 19.000 -0.073 0.000 1.218 4015 A HN 0.603 nan 8.150 nan 0.000 0.482 4016 S N 0.782 116.441 115.700 -0.067 0.000 2.599 4016 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 4016 S C -0.311 174.273 174.600 -0.026 0.000 1.135 4016 S CA -0.272 57.886 58.200 -0.071 0.000 1.027 4016 S CB 0.966 64.096 63.200 -0.117 0.000 1.129 4016 S HN 1.591 nan 8.310 nan 0.000 0.458 4017 S N 2.636 118.331 115.700 -0.009 0.000 2.561 4017 S HA 0.078 4.547 4.470 -0.000 0.000 0.294 4017 S C 0.615 175.266 174.600 0.085 0.000 1.294 4017 S CA -0.020 58.234 58.200 0.090 0.000 1.055 4017 S CB 0.322 63.570 63.200 0.079 0.000 0.819 4017 S HN 0.680 nan 8.310 nan 0.000 0.503 4018 K N 1.507 121.983 120.400 0.127 0.000 2.404 4018 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 4018 K C 0.497 177.140 176.600 0.072 0.000 1.023 4018 K CA 0.319 56.652 56.287 0.077 0.000 1.094 4018 K CB 0.235 32.777 32.500 0.071 0.000 0.841 4018 K HN 0.733 nan 8.250 nan 0.000 0.523 4019 A N 1.171 124.048 122.820 0.096 0.000 2.324 4019 A HA 0.520 4.840 4.320 -0.000 0.000 0.330 4019 A C -0.500 177.127 177.584 0.072 0.000 1.165 4019 A CA -0.522 51.564 52.037 0.081 0.000 0.813 4019 A CB 1.219 20.280 19.000 0.102 0.000 1.197 4019 A HN -0.029 nan 8.150 nan 0.000 0.484 4020 V N 2.544 122.492 119.914 0.058 0.000 2.407 4020 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 4020 V C -0.264 175.858 176.094 0.047 0.000 1.018 4020 V CA -0.319 62.014 62.300 0.055 0.000 0.842 4020 V CB 1.550 33.405 31.823 0.052 0.000 0.996 4020 V HN 0.945 nan 8.190 nan 0.000 0.426 4021 T N 5.141 119.723 114.554 0.048 0.000 2.792 4021 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 4021 T C -0.014 174.706 174.700 0.034 0.000 0.990 4021 T CA -0.742 61.381 62.100 0.039 0.000 0.960 4021 T CB 1.542 70.435 68.868 0.043 0.000 0.939 4021 T HN 0.319 nan 8.240 nan 0.000 0.439 4022 R N 2.401 122.917 120.500 0.027 0.000 2.790 4022 R HA 0.480 4.820 4.340 -0.000 0.000 0.274 4022 R C 1.312 177.623 176.300 0.018 0.000 1.334 4022 R CA 0.109 56.223 56.100 0.023 0.000 1.543 4022 R CB -0.100 30.212 30.300 0.021 0.000 1.154 4022 R HN 1.132 nan 8.270 nan 0.000 0.601 4023 G N 2.119 110.930 108.800 0.019 0.000 5.206 4023 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.328 4023 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.328 4023 G C 0.845 175.754 174.900 0.014 0.000 1.382 4023 G CA 0.526 45.635 45.100 0.015 0.000 0.994 4023 G HN 0.509 nan 8.290 nan 0.000 0.800 4024 I N 0.686 121.263 120.570 0.012 0.000 2.927 4024 I HA 0.376 4.546 4.170 -0.000 0.000 0.268 4024 I C 0.775 176.898 176.117 0.010 0.000 1.153 4024 I CA 1.133 62.439 61.300 0.009 0.000 1.459 4024 I CB 0.330 38.334 38.000 0.007 0.000 1.149 4024 I HN 0.304 nan 8.210 nan 0.000 0.443 4025 S N 0.288 115.994 115.700 0.011 0.000 2.593 4025 S HA 0.431 4.901 4.470 -0.000 0.000 0.297 4025 S C -0.498 174.111 174.600 0.015 0.000 1.112 4025 S CA -0.506 57.700 58.200 0.011 0.000 1.043 4025 S CB 2.447 65.653 63.200 0.009 0.000 1.054 4025 S HN -0.036 nan 8.310 nan 0.000 0.516 4026 V N 4.102 124.024 119.914 0.013 0.000 2.389 4026 V HA 0.176 4.296 4.120 -0.000 0.000 0.264 4026 V C 0.917 177.022 176.094 0.018 0.000 1.049 4026 V CA 0.059 62.370 62.300 0.018 0.000 0.932 4026 V CB 0.424 32.255 31.823 0.014 0.000 1.011 4026 V HN 0.821 nan 8.190 nan 0.000 0.475 4027 L N 3.681 124.917 121.223 0.022 0.000 2.162 4027 L HA 0.210 4.550 4.340 -0.000 0.000 0.205 4027 L C 1.124 178.008 176.870 0.022 0.000 1.086 4027 L CA 1.038 55.891 54.840 0.022 0.000 0.778 4027 L CB 0.041 42.115 42.059 0.025 0.000 0.928 4027 L HN 0.484 nan 8.230 nan 0.000 0.446 4028 K N -0.082 120.334 120.400 0.026 0.000 2.464 4028 K HA 0.167 4.487 4.320 -0.000 0.000 0.253 4028 K C -1.111 175.506 176.600 0.027 0.000 0.933 4028 K CA -0.419 55.884 56.287 0.027 0.000 0.801 4028 K CB 1.849 34.368 32.500 0.032 0.000 1.271 4028 K HN -0.105 nan 8.250 nan 0.000 0.430 4029 D N -0.039 120.375 120.400 0.023 0.000 2.501 4029 D HA 0.027 4.667 4.640 -0.000 0.000 0.226 4029 D C -0.330 175.986 176.300 0.026 0.000 1.198 4029 D CA -0.262 53.751 54.000 0.021 0.000 0.830 4029 D CB 0.548 41.354 40.800 0.010 0.000 1.014 4029 D HN 0.267 nan 8.370 nan 0.000 0.496 4030 S N -0.808 114.909 115.700 0.029 0.000 2.680 4030 S HA 0.202 4.672 4.470 -0.000 0.000 0.153 4030 S C -1.348 173.268 174.600 0.027 0.000 1.224 4030 S CA -0.941 57.276 58.200 0.027 0.000 1.197 4030 S CB -0.072 63.142 63.200 0.023 0.000 1.634 4030 S HN -0.055 nan 8.310 nan 0.000 0.422 4031 D N 1.950 122.367 120.400 0.028 0.000 2.373 4031 D HA 0.374 5.014 4.640 -0.000 0.000 0.227 4031 D C -0.903 175.395 176.300 -0.003 0.000 1.091 4031 D CA 0.157 54.172 54.000 0.024 0.000 0.840 4031 D CB 1.323 42.145 40.800 0.036 0.000 1.060 4031 D HN 0.333 nan 8.370 nan 0.000 0.502 4032 D N 3.004 123.401 120.400 -0.005 0.000 2.367 4032 D HA 0.013 4.653 4.640 -0.000 0.000 0.255 4032 D C -0.080 176.163 176.300 -0.095 0.000 1.300 4032 D CA 0.088 54.064 54.000 -0.039 0.000 0.959 4032 D CB 0.424 41.216 40.800 -0.013 0.000 1.064 4032 D HN 0.201 nan 8.370 nan 0.000 0.509 4033 K N 2.577 122.849 120.400 -0.214 0.000 3.192 4033 K HA 0.118 4.438 4.320 -0.000 0.000 0.269 4033 K C -0.048 175.971 176.600 -0.968 0.000 1.270 4033 K CA -0.070 55.892 56.287 -0.540 0.000 1.249 4033 K CB 0.207 32.446 32.500 -0.435 0.000 1.528 4033 K HN 0.252 nan 8.250 nan 0.000 0.360 4034 T N -0.030 114.213 114.554 -0.518 0.000 3.291 4034 T HA 0.260 4.610 4.350 -0.000 0.000 0.344 4034 T C -1.569 173.185 174.700 0.089 0.000 1.293 4034 T CA -0.921 61.027 62.100 -0.253 0.000 1.108 4034 T CB 0.924 69.696 68.868 -0.159 0.000 1.231 4034 T HN 0.087 nan 8.240 nan 0.000 0.474 4035 R N 3.025 123.684 120.500 0.266 0.000 2.460 4035 R HA 0.371 4.711 4.340 -0.000 0.000 0.303 4035 R C -0.046 176.315 176.300 0.102 0.000 0.968 4035 R CA -0.717 55.492 56.100 0.182 0.000 0.889 4035 R CB 1.512 31.925 30.300 0.189 0.000 1.123 4035 R HN 0.742 nan 8.270 nan 0.000 0.455 4036 Q N 3.419 123.253 119.800 0.057 0.000 2.295 4036 Q HA 0.115 4.455 4.340 -0.000 0.000 0.259 4036 Q C 0.360 176.373 176.000 0.022 0.000 0.976 4036 Q CA -0.002 55.820 55.803 0.031 0.000 0.923 4036 Q CB 0.718 29.461 28.738 0.008 0.000 1.185 4036 Q HN 0.594 nan 8.270 nan 0.000 0.410 4037 L N 2.471 123.707 121.223 0.023 0.000 2.509 4037 L HA 0.106 4.446 4.340 -0.000 0.000 0.222 4037 L C 0.199 177.066 176.870 -0.006 0.000 1.123 4037 L CA 0.257 55.101 54.840 0.006 0.000 0.856 4037 L CB -0.079 41.989 42.059 0.014 0.000 0.985 4037 L HN 0.772 nan 8.230 nan 0.000 0.456 4038 S N -4.668 111.028 115.700 -0.007 0.000 2.769 4038 S HA 0.109 4.579 4.470 -0.000 0.000 0.283 4038 S C -2.556 172.017 174.600 -0.047 0.000 0.936 4038 S CA -0.974 57.215 58.200 -0.018 0.000 0.893 4038 S CB 0.406 63.603 63.200 -0.005 0.000 1.125 4038 S HN -0.277 nan 8.310 nan 0.000 0.464 4039 P HA -0.219 nan 4.420 nan 0.000 0.229 4039 P C 0.519 177.589 177.300 -0.383 0.000 1.147 4039 P CA 2.329 65.258 63.100 -0.285 0.000 0.949 4039 P CB -0.312 31.179 31.700 -0.348 0.000 0.786 4040 H N -3.624 115.460 119.070 0.024 0.000 2.467 4040 H HA 0.390 4.946 4.556 0.000 0.000 0.275 4040 H C -0.477 174.889 175.328 0.062 0.000 1.131 4040 H CA -0.071 56.008 56.048 0.051 0.000 0.989 4040 H CB 0.043 29.857 29.762 0.087 0.000 1.696 4040 H HN -0.077 nan 8.280 nan 0.000 0.574 4041 T N 1.530 116.146 114.554 0.104 0.000 3.143 4041 T HA 0.325 4.675 4.350 -0.000 0.000 0.312 4041 T C -1.305 173.434 174.700 0.066 0.000 0.986 4041 T CA -0.548 61.606 62.100 0.091 0.000 1.024 4041 T CB 1.614 70.522 68.868 0.067 0.000 1.030 4041 T HN 0.024 nan 8.240 nan 0.000 0.448 4042 L N 3.440 124.710 121.223 0.078 0.000 2.342 4042 L HA 0.810 5.150 4.340 -0.000 0.000 0.271 4042 L C -0.901 176.024 176.870 0.093 0.000 1.008 4042 L CA -0.811 54.070 54.840 0.069 0.000 0.818 4042 L CB 1.874 43.964 42.059 0.052 0.000 1.296 4042 L HN 0.746 nan 8.230 nan 0.000 0.427 4043 M N 3.823 123.489 119.600 0.110 0.000 2.106 4043 M HA 0.440 4.920 4.480 -0.000 0.000 0.288 4043 M C -0.763 175.638 176.300 0.169 0.000 0.941 4043 M CA -0.360 55.038 55.300 0.164 0.000 0.934 4043 M CB 1.403 34.126 32.600 0.205 0.000 1.551 4043 M HN 0.783 nan 8.290 nan 0.000 0.437 4044 S N 4.039 119.791 115.700 0.086 0.000 2.632 4044 S HA 0.873 5.343 4.470 -0.000 0.000 0.271 4044 S C -0.673 173.976 174.600 0.083 0.000 1.260 4044 S CA -0.462 57.690 58.200 -0.081 0.000 1.010 4044 S CB 1.078 64.219 63.200 -0.098 0.000 0.965 4044 S HN 0.633 nan 8.310 nan 0.000 0.534 4045 F N -2.218 117.779 119.950 0.078 0.000 2.688 4045 F HA 0.902 5.429 4.527 -0.000 0.000 0.308 4045 F C -0.736 175.089 175.800 0.041 0.000 1.117 4045 F CA -0.998 57.042 58.000 0.068 0.000 0.976 4045 F CB 0.979 40.025 39.000 0.077 0.000 1.291 4045 F HN 0.958 nan 8.300 nan 0.000 0.439 4046 A N 0.953 123.937 122.820 0.273 0.000 2.602 4046 A HA 1.028 5.348 4.320 -0.000 0.000 0.290 4046 A C -0.214 177.416 177.584 0.075 0.000 1.114 4046 A CA -0.284 51.860 52.037 0.178 0.000 0.683 4046 A CB 1.137 20.192 19.000 0.092 0.000 1.281 4046 A HN 2.673 nan 8.150 nan 0.000 0.416 4047 G N -0.334 108.490 108.800 0.041 0.000 2.288 4047 G HA2 0.460 4.420 3.960 -0.000 0.000 0.227 4047 G HA3 0.460 4.420 3.960 -0.000 0.000 0.227 4047 G C -0.394 174.492 174.900 -0.024 0.000 1.339 4047 G CA 0.180 45.258 45.100 -0.035 0.000 1.057 4047 G HN 1.342 nan 8.290 nan 0.000 0.470 4048 E N 0.757 120.923 120.200 -0.057 0.000 2.461 4048 E HA 0.488 4.838 4.350 -0.000 0.000 0.263 4048 E C 1.590 178.189 176.600 -0.001 0.000 1.143 4048 E CA 1.348 57.725 56.400 -0.037 0.000 0.994 4048 E CB 0.755 30.426 29.700 -0.049 0.000 0.973 4048 E HN 1.289 nan 8.360 nan 0.000 0.457 4049 A N 2.899 125.723 122.820 0.006 0.000 1.829 4049 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 4049 A C 1.925 179.526 177.584 0.028 0.000 1.207 4049 A CA 2.103 54.152 52.037 0.021 0.000 0.622 4049 A CB -1.425 17.586 19.000 0.017 0.000 0.846 4049 A HN 0.729 nan 8.150 nan 0.000 0.447 4050 G N -1.385 107.429 108.800 0.024 0.000 2.492 4050 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.214 4050 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.214 4050 G C 1.004 175.921 174.900 0.027 0.000 1.147 4050 G CA 0.988 46.105 45.100 0.028 0.000 0.809 4050 G HN 0.408 nan 8.290 nan 0.000 0.533 4051 D N 0.489 120.910 120.400 0.036 0.000 2.190 4051 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 4051 D C 2.413 178.698 176.300 -0.024 0.000 0.992 4051 D CA 1.453 55.491 54.000 0.063 0.000 0.854 4051 D CB -0.346 40.501 40.800 0.077 0.000 0.936 4051 D HN 0.263 nan 8.370 nan 0.000 0.462 4052 T N 0.087 114.611 114.554 -0.049 0.000 2.545 4052 T HA -0.146 4.204 4.350 -0.000 0.000 0.261 4052 T C 2.149 176.654 174.700 -0.324 0.000 1.097 4052 T CA 1.913 63.933 62.100 -0.134 0.000 1.189 4052 T CB -0.492 68.389 68.868 0.021 0.000 0.863 4052 T HN -0.098 nan 8.240 nan 0.000 0.405 4053 V N 2.293 122.066 119.914 -0.234 0.000 2.252 4053 V HA -0.208 3.912 4.120 -0.000 0.000 0.249 4053 V C 2.948 178.921 176.094 -0.202 0.000 1.056 4053 V CA 2.080 64.219 62.300 -0.269 0.000 1.022 4053 V CB -0.804 30.993 31.823 -0.044 0.000 0.641 4053 V HN 0.544 nan 8.190 nan 0.000 0.445 4054 Q N -1.160 118.588 119.800 -0.087 0.000 2.152 4054 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 4054 Q C 2.087 178.044 176.000 -0.070 0.000 0.985 4054 Q CA 2.222 58.008 55.803 -0.029 0.000 0.863 4054 Q CB -0.522 28.246 28.738 0.050 0.000 0.904 4054 Q HN 0.720 nan 8.270 nan 0.000 0.422 4055 F N 0.922 120.648 119.950 -0.373 0.000 2.060 4055 F HA -0.097 4.430 4.527 -0.000 0.000 0.295 4055 F C 2.283 177.911 175.800 -0.288 0.000 1.120 4055 F CA 1.421 59.100 58.000 -0.536 0.000 1.205 4055 F CB -0.511 38.004 39.000 -0.807 0.000 0.986 4055 F HN 0.028 nan 8.300 nan 0.000 0.470 4056 A N -0.058 122.561 122.820 -0.335 0.000 1.986 4056 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 4056 A C 2.115 179.552 177.584 -0.245 0.000 1.171 4056 A CA 2.123 53.942 52.037 -0.363 0.000 0.640 4056 A CB -0.928 17.721 19.000 -0.586 0.000 0.811 4056 A HN 0.628 nan 8.150 nan 0.000 0.451 4057 E N -1.996 118.097 120.200 -0.178 0.000 2.112 4057 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 4057 E C 1.827 178.389 176.600 -0.064 0.000 0.979 4057 E CA 1.068 57.420 56.400 -0.080 0.000 0.814 4057 E CB -0.269 29.413 29.700 -0.030 0.000 0.762 4057 E HN 0.806 nan 8.360 nan 0.000 0.460 4058 Y N 1.538 121.713 120.300 -0.208 0.000 2.165 4058 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 4058 Y C 1.877 177.663 175.900 -0.189 0.000 1.155 4058 Y CA 1.297 59.292 58.100 -0.175 0.000 1.164 4058 Y CB -0.042 38.308 38.460 -0.184 0.000 0.978 4058 Y HN -0.022 nan 8.280 nan 0.000 0.513 4059 I N 0.700 120.992 120.570 -0.463 0.000 2.252 4059 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 4059 I C 2.477 178.464 176.117 -0.216 0.000 1.102 4059 I CA 1.499 62.553 61.300 -0.409 0.000 1.385 4059 I CB -1.505 36.232 38.000 -0.439 0.000 1.064 4059 I HN 0.414 nan 8.210 nan 0.000 0.414 4060 Q N 0.970 120.672 119.800 -0.163 0.000 2.030 4060 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 4060 Q C 2.366 178.312 176.000 -0.090 0.000 0.986 4060 Q CA 2.519 58.270 55.803 -0.087 0.000 0.843 4060 Q CB -0.009 28.701 28.738 -0.047 0.000 0.904 4060 Q HN 0.481 nan 8.270 nan 0.000 0.420 4061 A N 0.935 123.693 122.820 -0.103 0.000 1.859 4061 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 4061 A C 1.783 179.296 177.584 -0.117 0.000 1.198 4061 A CA 2.110 54.096 52.037 -0.086 0.000 0.629 4061 A CB -1.069 17.894 19.000 -0.061 0.000 0.830 4061 A HN 0.548 nan 8.150 nan 0.000 0.446 4062 N N -0.724 117.853 118.700 -0.205 0.000 2.443 4062 N HA -0.046 4.694 4.740 -0.000 0.000 0.184 4062 N C 1.311 176.707 175.510 -0.190 0.000 1.037 4062 N CA 1.133 54.056 53.050 -0.211 0.000 0.896 4062 N CB -0.039 38.276 38.487 -0.286 0.000 0.959 4062 N HN 0.474 nan 8.380 nan 0.000 0.442 4063 I N -0.244 120.239 120.570 -0.145 0.000 3.081 4063 I HA -0.028 4.142 4.170 -0.000 0.000 0.274 4063 I C 1.616 177.710 176.117 -0.038 0.000 1.178 4063 I CA 0.684 61.915 61.300 -0.116 0.000 1.460 4063 I CB -0.680 37.261 38.000 -0.098 0.000 1.137 4063 I HN 0.199 nan 8.210 nan 0.000 0.443 4064 Q N 0.423 120.200 119.800 -0.039 0.000 2.291 4064 Q HA -0.166 4.174 4.340 -0.000 0.000 0.205 4064 Q C 2.129 178.124 176.000 -0.009 0.000 0.970 4064 Q CA 1.065 56.858 55.803 -0.017 0.000 0.876 4064 Q CB 0.092 28.817 28.738 -0.021 0.000 0.935 4064 Q HN 0.311 nan 8.270 nan 0.000 0.455 4065 L N -0.977 120.234 121.223 -0.020 0.000 2.127 4065 L HA -0.103 4.237 4.340 -0.000 0.000 0.203 4065 L C 1.974 178.844 176.870 0.000 0.000 1.080 4065 L CA 1.486 56.315 54.840 -0.018 0.000 0.768 4065 L CB -0.444 41.595 42.059 -0.033 0.000 0.924 4065 L HN 0.164 nan 8.230 nan 0.000 0.444 4066 Y N -0.644 119.585 120.300 -0.118 0.000 2.293 4066 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 4066 Y C 2.568 178.432 175.900 -0.060 0.000 1.137 4066 Y CA 1.575 59.610 58.100 -0.108 0.000 1.202 4066 Y CB -0.345 38.011 38.460 -0.173 0.000 0.990 4066 Y HN 0.215 nan 8.280 nan 0.000 0.537 4067 S N 0.124 115.922 115.700 0.164 0.000 2.348 4067 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 4067 S C 1.889 176.502 174.600 0.022 0.000 1.033 4067 S CA 1.518 59.782 58.200 0.106 0.000 1.010 4067 S CB -0.519 62.720 63.200 0.065 0.000 0.891 4067 S HN 0.377 nan 8.310 nan 0.000 0.442 4068 I N 1.813 122.382 120.570 -0.002 0.000 2.286 4068 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 4068 I C 2.393 178.480 176.117 -0.050 0.000 1.115 4068 I CA 1.188 62.477 61.300 -0.019 0.000 1.392 4068 I CB -0.711 37.279 38.000 -0.017 0.000 1.065 4068 I HN 0.215 nan 8.210 nan 0.000 0.418 4069 R N 0.595 121.038 120.500 -0.095 0.000 2.066 4069 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 4069 R C 1.262 177.465 176.300 -0.162 0.000 1.131 4069 R CA 1.341 57.361 56.100 -0.134 0.000 0.955 4069 R CB 0.014 30.207 30.300 -0.177 0.000 0.851 4069 R HN 0.292 nan 8.270 nan 0.000 0.432 4070 E N 0.442 120.502 120.200 -0.234 0.000 2.476 4070 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 4070 E C -0.444 176.131 176.600 -0.042 0.000 1.029 4070 E CA 0.027 56.316 56.400 -0.186 0.000 0.896 4070 E CB 0.199 29.705 29.700 -0.323 0.000 1.012 4070 E HN 0.299 nan 8.360 nan 0.000 0.475 4071 D N 0.495 120.887 120.400 -0.014 0.000 2.733 4071 D HA -0.255 4.385 4.640 -0.000 0.000 0.232 4071 D C -1.244 175.154 176.300 0.162 0.000 1.161 4071 D CA 0.810 54.839 54.000 0.048 0.000 0.653 4071 D CB -0.979 39.834 40.800 0.020 0.000 1.052 4071 D HN 0.197 nan 8.370 nan 0.000 0.424 4072 Y N 0.089 120.393 120.300 0.007 0.000 2.442 4072 Y HA 0.421 4.971 4.550 -0.000 0.000 0.344 4072 Y C -0.550 175.422 175.900 0.120 0.000 0.976 4072 Y CA -1.547 56.590 58.100 0.061 0.000 1.040 4072 Y CB 1.510 40.011 38.460 0.069 0.000 1.228 4072 Y HN -0.096 nan 8.280 nan 0.000 0.451 4073 E N 6.442 126.562 120.200 -0.133 0.000 1.996 4073 E HA 0.150 4.500 4.350 -0.000 0.000 0.280 4073 E C -0.567 175.843 176.600 -0.316 0.000 1.092 4073 E CA -0.319 56.000 56.400 -0.135 0.000 0.862 4073 E CB 0.441 30.127 29.700 -0.024 0.000 1.066 4073 E HN 0.743 nan 8.360 nan 0.000 0.396 4074 L N 3.788 124.912 121.223 -0.165 0.000 2.578 4074 L HA -0.071 4.269 4.340 -0.000 0.000 0.279 4074 L C 0.733 177.470 176.870 -0.222 0.000 1.227 4074 L CA 0.330 55.018 54.840 -0.254 0.000 0.900 4074 L CB 0.430 42.262 42.059 -0.379 0.000 1.144 4074 L HN 0.537 nan 8.230 nan 0.000 0.496 4075 S N 4.611 120.179 115.700 -0.220 0.000 2.572 4075 S HA 0.177 4.647 4.470 -0.000 0.000 0.279 4075 S C -1.729 172.811 174.600 -0.101 0.000 1.341 4075 S CA -1.158 56.960 58.200 -0.137 0.000 1.043 4075 S CB 1.174 64.312 63.200 -0.103 0.000 0.887 4075 S HN 0.477 nan 8.310 nan 0.000 0.516 4076 P HA -0.207 nan 4.420 nan 0.000 0.214 4076 P C 1.903 179.133 177.300 -0.118 0.000 1.169 4076 P CA 1.216 64.317 63.100 0.002 0.000 0.908 4076 P CB -0.073 31.701 31.700 0.124 0.000 0.791 4077 Q N -0.351 119.400 119.800 -0.080 0.000 2.133 4077 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 4077 Q C 1.959 177.796 176.000 -0.271 0.000 0.991 4077 Q CA 2.621 58.284 55.803 -0.234 0.000 0.867 4077 Q CB -0.964 27.759 28.738 -0.026 0.000 0.911 4077 Q HN 0.174 nan 8.270 nan 0.000 0.417 4078 A N -0.607 122.108 122.820 -0.174 0.000 1.874 4078 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 4078 A C 2.378 179.879 177.584 -0.138 0.000 1.189 4078 A CA 1.286 53.229 52.037 -0.156 0.000 0.615 4078 A CB -0.658 18.233 19.000 -0.182 0.000 0.830 4078 A HN 0.227 nan 8.150 nan 0.000 0.443 4079 V N 0.473 120.300 119.914 -0.145 0.000 2.324 4079 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 4079 V C 2.887 178.964 176.094 -0.029 0.000 1.060 4079 V CA 2.431 64.694 62.300 -0.063 0.000 1.042 4079 V CB -1.058 30.730 31.823 -0.058 0.000 0.650 4079 V HN 0.734 nan 8.190 nan 0.000 0.450 4080 S N -0.358 115.231 115.700 -0.184 0.000 2.354 4080 S HA -0.261 4.209 4.470 -0.000 0.000 0.219 4080 S C 2.176 176.684 174.600 -0.153 0.000 1.035 4080 S CA 2.271 60.312 58.200 -0.264 0.000 1.037 4080 S CB -0.558 62.154 63.200 -0.814 0.000 0.956 4080 S HN 0.490 nan 8.310 nan 0.000 0.428 4081 S N -0.208 115.394 115.700 -0.163 0.000 2.507 4081 S HA 0.042 4.512 4.470 -0.000 0.000 0.235 4081 S C 1.207 175.822 174.600 0.024 0.000 0.988 4081 S CA 0.908 59.065 58.200 -0.071 0.000 0.944 4081 S CB -0.625 62.534 63.200 -0.068 0.000 0.762 4081 S HN 0.646 nan 8.310 nan 0.000 0.526 4082 F N 1.185 121.076 119.950 -0.098 0.000 2.147 4082 F HA 0.084 4.611 4.527 -0.000 0.000 0.291 4082 F C 2.019 177.815 175.800 -0.007 0.000 1.093 4082 F CA 0.833 58.794 58.000 -0.064 0.000 1.263 4082 F CB -0.828 38.104 39.000 -0.113 0.000 1.036 4082 F HN -0.032 nan 8.300 nan 0.000 0.481 4083 V N 2.008 121.807 119.914 -0.192 0.000 2.324 4083 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 4083 V C 2.739 178.798 176.094 -0.058 0.000 1.060 4083 V CA 2.403 64.600 62.300 -0.170 0.000 1.042 4083 V CB -0.831 31.015 31.823 0.038 0.000 0.650 4083 V HN 0.381 nan 8.190 nan 0.000 0.450 4084 R N 0.206 120.679 120.500 -0.045 0.000 2.080 4084 R HA -0.290 4.050 4.340 -0.000 0.000 0.236 4084 R C 2.515 178.788 176.300 -0.047 0.000 1.137 4084 R CA 2.484 58.567 56.100 -0.029 0.000 0.943 4084 R CB -0.403 29.882 30.300 -0.025 0.000 0.846 4084 R HN 0.786 nan 8.270 nan 0.000 0.431 4085 Q N -0.054 119.703 119.800 -0.071 0.000 2.124 4085 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 4085 Q C 1.500 177.468 176.000 -0.054 0.000 0.977 4085 Q CA 1.638 57.410 55.803 -0.050 0.000 0.850 4085 Q CB -0.067 28.660 28.738 -0.018 0.000 0.901 4085 Q HN 0.258 nan 8.270 nan 0.000 0.429 4086 E N 0.558 120.682 120.200 -0.126 0.000 2.268 4086 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 4086 E C 1.952 178.649 176.600 0.162 0.000 0.995 4086 E CA 0.758 57.159 56.400 0.002 0.000 0.836 4086 E CB 0.049 29.695 29.700 -0.090 0.000 0.763 4086 E HN 0.512 nan 8.360 nan 0.000 0.491 4087 L N -0.328 120.944 121.223 0.081 0.000 2.202 4087 L HA 0.057 4.397 4.340 -0.000 0.000 0.205 4087 L C 2.355 179.211 176.870 -0.022 0.000 1.083 4087 L CA 0.780 55.625 54.840 0.008 0.000 0.790 4087 L CB -0.307 41.691 42.059 -0.100 0.000 0.942 4087 L HN -0.010 nan 8.230 nan 0.000 0.452 4088 A N -0.251 122.550 122.820 -0.032 0.000 2.067 4088 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 4088 A C 2.298 179.865 177.584 -0.029 0.000 1.158 4088 A CA 1.308 53.318 52.037 -0.045 0.000 0.661 4088 A CB -0.260 18.717 19.000 -0.039 0.000 0.801 4088 A HN 0.248 nan 8.150 nan 0.000 0.452 4089 K N -0.032 120.364 120.400 -0.006 0.000 2.103 4089 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 4089 K C 2.125 178.711 176.600 -0.023 0.000 1.052 4089 K CA 1.410 57.696 56.287 -0.003 0.000 0.945 4089 K CB -0.076 32.438 32.500 0.022 0.000 0.722 4089 K HN 0.595 nan 8.250 nan 0.000 0.443 4090 S N -0.011 115.677 115.700 -0.019 0.000 2.593 4090 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 4090 S C 1.590 176.150 174.600 -0.066 0.000 0.966 4090 S CA 0.135 58.292 58.200 -0.072 0.000 0.914 4090 S CB 0.040 63.196 63.200 -0.073 0.000 0.776 4090 S HN 0.091 nan 8.310 nan 0.000 0.523 4091 I N 1.531 122.070 120.570 -0.051 0.000 2.852 4091 I HA 0.335 4.505 4.170 -0.000 0.000 0.264 4091 I C 2.236 178.326 176.117 -0.045 0.000 1.179 4091 I CA 0.444 61.712 61.300 -0.053 0.000 1.480 4091 I CB -0.198 37.746 38.000 -0.093 0.000 1.111 4091 I HN 0.208 nan 8.210 nan 0.000 0.441 4092 R N -0.373 120.100 120.500 -0.045 0.000 2.466 4092 R HA 0.181 4.521 4.340 -0.000 0.000 0.279 4092 R C 0.889 177.163 176.300 -0.043 0.000 0.976 4092 R CA 0.010 56.087 56.100 -0.038 0.000 1.081 4092 R CB 0.220 30.501 30.300 -0.032 0.000 1.215 4092 R HN 0.372 nan 8.270 nan 0.000 0.546 4093 S N -1.142 114.523 115.700 -0.059 0.000 2.652 4093 S HA 0.192 4.662 4.470 -0.000 0.000 0.267 4093 S C 1.169 175.726 174.600 -0.072 0.000 1.201 4093 S CA -0.647 57.508 58.200 -0.074 0.000 0.996 4093 S CB 1.612 64.744 63.200 -0.113 0.000 1.054 4093 S HN 0.197 nan 8.310 nan 0.000 0.561 4094 R N 0.164 120.615 120.500 -0.081 0.000 2.078 4094 R HA 0.091 4.431 4.340 -0.000 0.000 0.224 4094 R C 0.974 177.230 176.300 -0.073 0.000 1.149 4094 R CA 1.149 57.208 56.100 -0.068 0.000 0.916 4094 R CB -0.186 30.074 30.300 -0.066 0.000 0.821 4094 R HN 0.634 nan 8.270 nan 0.000 0.434 4095 R N 1.644 122.084 120.500 -0.101 0.000 2.265 4095 R HA 0.276 4.616 4.340 -0.000 0.000 0.328 4095 R C -2.568 173.642 176.300 -0.150 0.000 0.969 4095 R CA -1.962 54.078 56.100 -0.100 0.000 0.832 4095 R CB 1.370 31.616 30.300 -0.089 0.000 1.139 4095 R HN 0.020 nan 8.270 nan 0.000 0.457 4096 P HA 0.091 nan 4.420 nan 0.000 0.281 4096 P C -1.114 176.159 177.300 -0.045 0.000 1.252 4096 P CA -0.360 62.687 63.100 -0.088 0.000 0.778 4096 P CB 0.302 32.000 31.700 -0.003 0.000 0.895 4097 Y N 1.626 121.888 120.300 -0.064 0.000 2.865 4097 Y HA -0.075 4.475 4.550 -0.000 0.000 0.338 4097 Y C 1.393 177.235 175.900 -0.095 0.000 1.269 4097 Y CA 0.709 58.741 58.100 -0.113 0.000 1.585 4097 Y CB -0.257 38.073 38.460 -0.217 0.000 1.224 4097 Y HN 0.333 nan 8.280 nan 0.000 0.554 4098 Q N 3.302 123.142 119.800 0.067 0.000 2.834 4098 Q HA 0.403 4.743 4.340 -0.000 0.000 0.271 4098 Q C -1.151 174.783 176.000 -0.109 0.000 1.196 4098 Q CA -0.306 55.474 55.803 -0.038 0.000 1.063 4098 Q CB 0.850 29.515 28.738 -0.122 0.000 1.265 4098 Q HN 0.352 nan 8.270 nan 0.000 0.526 4099 V N 1.853 121.691 119.914 -0.126 0.000 2.709 4099 V HA 0.391 4.511 4.120 -0.000 0.000 0.308 4099 V C -0.554 175.426 176.094 -0.189 0.000 1.062 4099 V CA -0.957 61.221 62.300 -0.204 0.000 0.901 4099 V CB 2.367 33.955 31.823 -0.391 0.000 1.003 4099 V HN 0.552 nan 8.190 nan 0.000 0.425 4100 N N 2.473 121.063 118.700 -0.183 0.000 2.361 4100 N HA 0.787 5.527 4.740 -0.000 0.000 0.302 4100 N C -0.820 174.599 175.510 -0.152 0.000 1.074 4100 N CA -0.288 52.542 53.050 -0.366 0.000 0.850 4100 N CB 2.533 40.598 38.487 -0.703 0.000 1.228 4100 N HN 0.619 nan 8.380 nan 0.000 0.491 4101 V N -1.160 118.733 119.914 -0.035 0.000 3.114 4101 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 4101 V C -1.005 175.304 176.094 0.360 0.000 1.168 4101 V CA -0.946 61.498 62.300 0.240 0.000 1.015 4101 V CB 2.334 34.308 31.823 0.253 0.000 1.050 4101 V HN 0.405 nan 8.190 nan 0.000 0.433 4102 L N 3.335 124.727 121.223 0.281 0.000 2.356 4102 L HA 0.630 4.970 4.340 -0.000 0.000 0.277 4102 L C -0.962 176.018 176.870 0.183 0.000 0.996 4102 L CA -0.448 54.517 54.840 0.209 0.000 0.822 4102 L CB 1.950 44.093 42.059 0.141 0.000 1.256 4102 L HN 0.611 nan 8.230 nan 0.000 0.413 4103 I N 2.421 123.108 120.570 0.194 0.000 2.378 4103 I HA 0.571 4.741 4.170 -0.000 0.000 0.291 4103 I C 0.290 176.523 176.117 0.193 0.000 0.992 4103 I CA -0.280 61.132 61.300 0.187 0.000 1.154 4103 I CB 1.986 40.099 38.000 0.189 0.000 1.315 4103 I HN 0.622 nan 8.210 nan 0.000 0.448 4104 G N 3.570 112.458 108.800 0.147 0.000 2.687 4104 G HA2 0.772 4.732 3.960 -0.000 0.000 0.301 4104 G HA3 0.772 4.732 3.960 -0.000 0.000 0.301 4104 G C -0.947 174.032 174.900 0.132 0.000 1.416 4104 G CA -0.678 44.499 45.100 0.129 0.000 1.005 4104 G HN 0.863 nan 8.290 nan 0.000 0.509 4105 G N -0.581 108.307 108.800 0.147 0.000 2.559 4105 G HA2 0.485 4.445 3.960 -0.000 0.000 0.291 4105 G HA3 0.485 4.445 3.960 -0.000 0.000 0.291 4105 G C -2.265 172.750 174.900 0.191 0.000 1.424 4105 G CA -0.727 44.476 45.100 0.172 0.000 0.786 4105 G HN 0.648 nan 8.290 nan 0.000 0.485 4106 Y N 1.151 121.497 120.300 0.077 0.000 2.342 4106 Y HA 0.412 4.962 4.550 -0.000 0.000 0.338 4106 Y C -0.034 175.850 175.900 -0.027 0.000 0.965 4106 Y CA -0.592 57.520 58.100 0.020 0.000 1.159 4106 Y CB 1.572 40.032 38.460 -0.001 0.000 1.157 4106 Y HN 0.407 nan 8.280 nan 0.000 0.486 4107 D N 6.022 126.289 120.400 -0.221 0.000 2.383 4107 D HA 0.010 4.650 4.640 -0.000 0.000 0.245 4107 D C 0.573 176.772 176.300 -0.168 0.000 1.263 4107 D CA 0.095 54.002 54.000 -0.155 0.000 0.936 4107 D CB 0.877 41.590 40.800 -0.145 0.000 1.053 4107 D HN 0.548 nan 8.370 nan 0.000 0.507 4108 K N 2.577 122.937 120.400 -0.068 0.000 2.442 4108 K HA -0.154 4.166 4.320 -0.000 0.000 0.198 4108 K C 1.517 178.113 176.600 -0.006 0.000 1.044 4108 K CA 0.603 56.877 56.287 -0.022 0.000 0.948 4108 K CB 0.154 32.602 32.500 -0.087 0.000 0.762 4108 K HN 0.390 nan 8.250 nan 0.000 0.472 4109 K N 0.550 120.935 120.400 -0.024 0.000 2.308 4109 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 4109 K C 1.153 177.742 176.600 -0.018 0.000 1.049 4109 K CA 0.515 56.806 56.287 0.006 0.000 0.991 4109 K CB 0.417 32.940 32.500 0.038 0.000 0.836 4109 K HN -0.080 nan 8.250 nan 0.000 0.500 4110 K N 0.269 120.630 120.400 -0.065 0.000 2.353 4110 K HA 0.178 4.498 4.320 -0.000 0.000 0.195 4110 K C -0.199 176.331 176.600 -0.115 0.000 1.031 4110 K CA 0.030 56.270 56.287 -0.078 0.000 1.079 4110 K CB 0.422 32.869 32.500 -0.087 0.000 0.857 4110 K HN 0.072 nan 8.250 nan 0.000 0.535 4111 N N 2.182 120.788 118.700 -0.157 0.000 2.710 4111 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 4111 N C -0.996 174.282 175.510 -0.386 0.000 1.059 4111 N CA 1.266 54.207 53.050 -0.181 0.000 0.720 4111 N CB -0.742 37.771 38.487 0.042 0.000 0.983 4111 N HN 0.371 nan 8.380 nan 0.000 0.544 4112 K N -0.079 119.979 120.400 -0.570 0.000 2.340 4112 K HA 0.589 4.909 4.320 -0.000 0.000 0.244 4112 K C -2.595 173.646 176.600 -0.598 0.000 0.973 4112 K CA -1.575 54.447 56.287 -0.440 0.000 0.828 4112 K CB 2.290 34.662 32.500 -0.214 0.000 1.226 4112 K HN -0.145 nan 8.250 nan 0.000 0.437 4113 P HA 0.325 nan 4.420 nan 0.000 0.290 4113 P C -1.467 175.777 177.300 -0.093 0.000 1.283 4113 P CA -0.655 62.372 63.100 -0.122 0.000 0.869 4113 P CB 1.146 32.881 31.700 0.058 0.000 1.100 4114 E N 0.818 120.986 120.200 -0.052 0.000 2.292 4114 E HA 0.520 4.870 4.350 -0.000 0.000 0.272 4114 E C -1.394 175.140 176.600 -0.111 0.000 0.881 4114 E CA -0.888 55.443 56.400 -0.115 0.000 0.754 4114 E CB 2.188 31.868 29.700 -0.033 0.000 1.201 4114 E HN 0.226 nan 8.360 nan 0.000 0.425 4115 L N 3.275 124.340 121.223 -0.263 0.000 2.349 4115 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 4115 L C -1.907 174.752 176.870 -0.352 0.000 0.996 4115 L CA -0.429 54.303 54.840 -0.179 0.000 0.825 4115 L CB 0.654 42.648 42.059 -0.107 0.000 1.243 4115 L HN 0.442 nan 8.230 nan 0.000 0.412 4116 Y N 3.114 123.418 120.300 0.007 0.000 2.409 4116 Y HA 0.583 5.133 4.550 -0.000 0.000 0.339 4116 Y C -0.055 175.865 175.900 0.034 0.000 1.033 4116 Y CA -0.406 57.701 58.100 0.012 0.000 1.094 4116 Y CB 1.801 40.277 38.460 0.026 0.000 1.210 4116 Y HN 0.504 nan 8.280 nan 0.000 0.456 4117 Q N 3.924 123.826 119.800 0.169 0.000 2.331 4117 Q HA 0.646 4.986 4.340 -0.000 0.000 0.267 4117 Q C -1.666 174.460 176.000 0.209 0.000 1.006 4117 Q CA -0.543 55.343 55.803 0.138 0.000 0.818 4117 Q CB 1.424 30.155 28.738 -0.012 0.000 1.276 4117 Q HN 0.755 nan 8.270 nan 0.000 0.450 4118 I N 3.414 124.175 120.570 0.320 0.000 2.512 4118 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 4118 I C -0.865 175.352 176.117 0.168 0.000 1.069 4118 I CA -0.973 60.452 61.300 0.209 0.000 1.056 4118 I CB 1.944 40.023 38.000 0.131 0.000 1.229 4118 I HN 0.631 nan 8.210 nan 0.000 0.429 4119 D N 4.059 124.518 120.400 0.098 0.000 2.332 4119 D HA 0.116 4.756 4.640 -0.000 0.000 0.252 4119 D C 0.868 177.116 176.300 -0.087 0.000 1.050 4119 D CA -0.624 53.360 54.000 -0.027 0.000 0.970 4119 D CB 0.588 41.443 40.800 0.092 0.000 1.141 4119 D HN 0.597 nan 8.370 nan 0.000 0.485 4120 Y N -0.431 119.755 120.300 -0.190 0.000 2.516 4120 Y HA -0.079 4.471 4.550 0.000 0.000 0.284 4120 Y C 1.050 176.878 175.900 -0.121 0.000 1.166 4120 Y CA 0.931 58.921 58.100 -0.183 0.000 1.350 4120 Y CB -0.649 37.712 38.460 -0.165 0.000 0.967 4120 Y HN 0.336 nan 8.280 nan 0.000 0.568 4121 L N 0.106 120.878 121.223 -0.752 0.000 2.509 4121 L HA 0.267 4.607 4.340 -0.000 0.000 0.222 4121 L C 1.810 178.516 176.870 -0.272 0.000 1.123 4121 L CA 0.750 55.233 54.840 -0.596 0.000 0.856 4121 L CB -0.334 41.379 42.059 -0.577 0.000 0.985 4121 L HN 0.588 nan 8.230 nan 0.000 0.456 4122 G N 0.028 108.713 108.800 -0.192 0.000 2.144 4122 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 4122 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 4122 G C 0.284 175.145 174.900 -0.066 0.000 0.988 4122 G CA 0.030 45.069 45.100 -0.102 0.000 0.659 4122 G HN 0.215 nan 8.290 nan 0.000 0.522 4123 T N 1.941 116.452 114.554 -0.071 0.000 2.751 4123 T HA 0.442 4.792 4.350 -0.000 0.000 0.290 4123 T C 0.160 174.876 174.700 0.028 0.000 0.919 4123 T CA 0.475 62.561 62.100 -0.024 0.000 1.136 4123 T CB 1.225 70.078 68.868 -0.026 0.000 0.875 4123 T HN 0.322 nan 8.240 nan 0.000 0.532 4124 K N 3.414 123.834 120.400 0.034 0.000 2.345 4124 K HA 0.667 4.987 4.320 -0.000 0.000 0.255 4124 K C -1.621 175.026 176.600 0.078 0.000 0.934 4124 K CA -0.690 55.640 56.287 0.072 0.000 0.801 4124 K CB 2.092 34.628 32.500 0.059 0.000 1.137 4124 K HN 0.437 nan 8.250 nan 0.000 0.424 4125 V N 2.566 122.539 119.914 0.097 0.000 3.012 4125 V HA 0.352 4.472 4.120 -0.000 0.000 0.307 4125 V C -1.289 174.831 176.094 0.043 0.000 1.166 4125 V CA -0.745 61.592 62.300 0.061 0.000 0.974 4125 V CB 2.059 33.883 31.823 0.002 0.000 1.040 4125 V HN 0.874 nan 8.190 nan 0.000 0.428 4126 E N 4.593 124.773 120.200 -0.035 0.000 2.249 4126 E HA 0.581 4.931 4.350 -0.000 0.000 0.280 4126 E C -1.630 174.811 176.600 -0.265 0.000 1.016 4126 E CA -0.283 55.958 56.400 -0.265 0.000 0.830 4126 E CB 1.440 30.905 29.700 -0.391 0.000 1.081 4126 E HN 0.647 nan 8.360 nan 0.000 0.395 4127 L N 4.361 125.392 121.223 -0.320 0.000 2.376 4127 L HA 0.354 4.694 4.340 -0.000 0.000 0.258 4127 L C -1.986 174.668 176.870 -0.361 0.000 1.013 4127 L CA -2.038 52.593 54.840 -0.349 0.000 0.822 4127 L CB 2.226 44.077 42.059 -0.347 0.000 1.388 4127 L HN 0.340 nan 8.230 nan 0.000 0.413 4128 P HA -0.019 nan 4.420 nan 0.000 0.220 4128 P C -1.258 175.777 177.300 -0.441 0.000 1.152 4128 P CA 1.095 63.896 63.100 -0.498 0.000 0.812 4128 P CB 0.177 31.382 31.700 -0.825 0.000 0.792 4129 Y N -4.065 115.985 120.300 -0.417 0.000 2.624 4129 Y HA 0.782 5.332 4.550 -0.000 0.000 0.334 4129 Y C -0.329 175.410 175.900 -0.269 0.000 1.155 4129 Y CA -1.647 56.259 58.100 -0.323 0.000 1.046 4129 Y CB 0.632 38.860 38.460 -0.387 0.000 1.316 4129 Y HN -0.058 nan 8.280 nan 0.000 0.457 4130 G N -0.047 108.820 108.800 0.111 0.000 2.623 4130 G HA2 0.874 4.834 3.960 -0.000 0.000 0.290 4130 G HA3 0.874 4.834 3.960 -0.000 0.000 0.290 4130 G C -2.058 172.973 174.900 0.219 0.000 1.437 4130 G CA -0.480 44.718 45.100 0.162 0.000 0.798 4130 G HN 1.582 nan 8.290 nan 0.000 0.488 4131 A N 0.199 123.089 122.820 0.118 0.000 2.599 4131 A HA 0.768 5.088 4.320 -0.000 0.000 0.294 4131 A C -1.618 175.825 177.584 -0.236 0.000 1.055 4131 A CA -0.699 51.306 52.037 -0.053 0.000 0.683 4131 A CB 1.254 20.242 19.000 -0.020 0.000 1.278 4131 A HN 0.851 nan 8.150 nan 0.000 0.412 4132 H N -0.147 118.929 119.070 0.011 0.000 2.737 4132 H HA 0.778 5.334 4.556 -0.000 0.000 0.358 4132 H C 0.959 176.267 175.328 -0.033 0.000 1.187 4132 H CA 0.584 56.629 56.048 -0.006 0.000 1.221 4132 H CB 1.674 31.449 29.762 0.022 0.000 1.799 4132 H HN 2.036 nan 8.280 nan 0.000 0.568 4133 G N 0.094 108.952 108.800 0.096 0.000 2.562 4133 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.250 4133 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.250 4133 G C 0.013 174.867 174.900 -0.076 0.000 1.269 4133 G CA 0.525 45.600 45.100 -0.041 0.000 0.919 4133 G HN 0.594 nan 8.290 nan 0.000 0.574 4134 Y N 1.439 121.797 120.300 0.096 0.000 2.511 4134 Y HA 0.241 4.791 4.550 -0.000 0.000 0.279 4134 Y C 3.062 179.069 175.900 0.177 0.000 1.157 4134 Y CA 1.238 59.419 58.100 0.136 0.000 1.300 4134 Y CB 0.136 38.582 38.460 -0.024 0.000 1.052 4134 Y HN 0.390 nan 8.280 nan 0.000 0.529 4135 S N -0.067 115.752 115.700 0.199 0.000 2.407 4135 S HA -0.270 4.200 4.470 -0.000 0.000 0.235 4135 S C 2.429 177.036 174.600 0.012 0.000 1.036 4135 S CA 1.463 59.735 58.200 0.120 0.000 1.013 4135 S CB -0.785 62.424 63.200 0.014 0.000 0.820 4135 S HN 0.717 nan 8.310 nan 0.000 0.476 4136 G N 0.156 108.816 108.800 -0.233 0.000 2.432 4136 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 4136 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 4136 G C 1.045 175.546 174.900 -0.666 0.000 1.135 4136 G CA 0.469 45.016 45.100 -0.922 0.000 0.767 4136 G HN 0.502 nan 8.290 nan 0.000 0.550 4137 F N -0.118 119.583 119.950 -0.416 0.000 2.146 4137 F HA 0.070 4.597 4.527 0.000 0.000 0.298 4137 F C 2.362 177.975 175.800 -0.313 0.000 1.096 4137 F CA 0.807 58.573 58.000 -0.391 0.000 1.275 4137 F CB -0.561 38.124 39.000 -0.526 0.000 1.008 4137 F HN 0.164 nan 8.300 nan 0.000 0.480 4138 Y N -0.583 119.818 120.300 0.168 0.000 2.457 4138 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 4138 Y C 2.475 178.435 175.900 0.101 0.000 1.125 4138 Y CA 1.187 59.357 58.100 0.117 0.000 1.254 4138 Y CB -0.875 37.639 38.460 0.090 0.000 1.012 4138 Y HN 0.095 nan 8.280 nan 0.000 0.555 4139 T N -4.732 109.952 114.554 0.218 0.000 3.000 4139 T HA 0.028 4.378 4.350 -0.000 0.000 0.248 4139 T C 1.428 176.284 174.700 0.259 0.000 1.034 4139 T CA 0.047 62.270 62.100 0.205 0.000 1.060 4139 T CB -0.556 68.421 68.868 0.183 0.000 0.983 4139 T HN 0.011 nan 8.240 nan 0.000 0.482 4140 F N 3.538 123.484 119.950 -0.006 0.000 2.293 4140 F HA 0.061 4.588 4.527 0.000 0.000 0.300 4140 F C 2.791 178.576 175.800 -0.025 0.000 1.086 4140 F CA 0.262 58.241 58.000 -0.036 0.000 1.375 4140 F CB -0.830 38.148 39.000 -0.036 0.000 1.045 4140 F HN 0.369 nan 8.300 nan 0.000 0.516 4141 S N -0.341 115.472 115.700 0.189 0.000 2.387 4141 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 4141 S C 2.128 176.800 174.600 0.120 0.000 1.026 4141 S CA 0.719 58.994 58.200 0.124 0.000 0.972 4141 S CB -0.857 62.410 63.200 0.112 0.000 0.814 4141 S HN 0.367 nan 8.310 nan 0.000 0.477 4142 L N 0.784 122.091 121.223 0.141 0.000 2.056 4142 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 4142 L C 2.559 179.495 176.870 0.110 0.000 1.078 4142 L CA 0.993 55.945 54.840 0.187 0.000 0.749 4142 L CB -0.544 41.625 42.059 0.183 0.000 0.901 4142 L HN 0.298 nan 8.230 nan 0.000 0.433 4143 L N -0.868 120.303 121.223 -0.088 0.000 2.005 4143 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 4143 L C 2.258 178.966 176.870 -0.271 0.000 1.072 4143 L CA 0.970 55.561 54.840 -0.416 0.000 0.744 4143 L CB -0.847 40.482 42.059 -1.217 0.000 0.895 4143 L HN 0.241 nan 8.230 nan 0.000 0.433 4144 D N -0.571 119.754 120.400 -0.125 0.000 2.248 4144 D HA -0.298 4.342 4.640 -0.000 0.000 0.189 4144 D C 2.017 178.387 176.300 0.118 0.000 1.011 4144 D CA 2.071 56.120 54.000 0.081 0.000 0.868 4144 D CB -0.309 40.536 40.800 0.075 0.000 0.931 4144 D HN 0.380 nan 8.370 nan 0.000 0.449 4145 H N -0.322 118.713 119.070 -0.058 0.000 2.284 4145 H HA 0.000 4.556 4.556 -0.000 0.000 0.304 4145 H C 1.360 176.575 175.328 -0.189 0.000 1.069 4145 H CA 1.778 57.724 56.048 -0.170 0.000 1.327 4145 H CB -0.421 29.155 29.762 -0.309 0.000 1.387 4145 H HN 0.276 nan 8.280 nan 0.000 0.498 4146 H N -1.782 117.223 119.070 -0.108 0.000 2.526 4146 H HA 0.098 4.654 4.556 -0.000 0.000 0.274 4146 H C -0.600 174.708 175.328 -0.034 0.000 0.999 4146 H CA -0.099 55.834 56.048 -0.192 0.000 1.157 4146 H CB 0.003 29.654 29.762 -0.185 0.000 1.407 4146 H HN 0.254 nan 8.280 nan 0.000 0.568 4147 Y N 1.474 121.773 120.300 -0.002 0.000 2.350 4147 Y HA 0.408 4.958 4.550 -0.000 0.000 0.340 4147 Y C -0.547 175.383 175.900 0.049 0.000 1.006 4147 Y CA -1.185 56.932 58.100 0.029 0.000 1.166 4147 Y CB 0.277 38.774 38.460 0.061 0.000 1.168 4147 Y HN -0.079 nan 8.280 nan 0.000 0.502 4148 R N 6.664 126.822 120.500 -0.570 0.000 2.711 4148 R HA 0.413 4.753 4.340 -0.000 0.000 0.284 4148 R C -2.233 173.495 176.300 -0.953 0.000 0.968 4148 R CA -2.454 53.320 56.100 -0.544 0.000 0.924 4148 R CB 1.148 31.298 30.300 -0.250 0.000 1.162 4148 R HN 0.424 nan 8.270 nan 0.000 0.465 4149 P HA 0.044 nan 4.420 nan 0.000 0.249 4149 P C -0.497 176.699 177.300 -0.172 0.000 1.229 4149 P CA 0.409 63.302 63.100 -0.345 0.000 0.788 4149 P CB 0.243 31.905 31.700 -0.063 0.000 1.072 4150 D N -2.188 118.108 120.400 -0.174 0.000 2.342 4150 D HA 0.038 4.678 4.640 -0.000 0.000 0.221 4150 D C 0.514 176.763 176.300 -0.085 0.000 1.101 4150 D CA -0.095 53.849 54.000 -0.093 0.000 0.837 4150 D CB -0.628 40.130 40.800 -0.071 0.000 0.938 4150 D HN 0.038 nan 8.370 nan 0.000 0.508 4151 M N 1.817 121.343 119.600 -0.124 0.000 2.238 4151 M HA 0.096 4.576 4.480 -0.000 0.000 0.350 4151 M C 0.517 176.804 176.300 -0.022 0.000 1.321 4151 M CA -0.016 55.235 55.300 -0.080 0.000 1.097 4151 M CB 0.885 33.428 32.600 -0.096 0.000 1.713 4151 M HN 0.141 nan 8.290 nan 0.000 0.455 4152 T N 0.032 114.580 114.554 -0.010 0.000 2.795 4152 T HA 0.046 4.396 4.350 -0.000 0.000 0.314 4152 T C 1.149 175.863 174.700 0.025 0.000 1.069 4152 T CA -0.425 61.681 62.100 0.009 0.000 1.071 4152 T CB 0.457 69.329 68.868 0.007 0.000 0.988 4152 T HN 0.725 nan 8.240 nan 0.000 0.543 4153 T N 0.267 114.840 114.554 0.033 0.000 2.833 4153 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 4153 T C 1.813 176.540 174.700 0.045 0.000 1.054 4153 T CA 1.579 63.705 62.100 0.043 0.000 1.135 4153 T CB -0.353 68.537 68.868 0.038 0.000 0.869 4153 T HN 0.821 nan 8.240 nan 0.000 0.466 4154 E N 1.538 121.760 120.200 0.035 0.000 2.046 4154 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 4154 E C 2.102 178.724 176.600 0.037 0.000 0.982 4154 E CA 1.261 57.684 56.400 0.038 0.000 0.800 4154 E CB -0.212 29.504 29.700 0.026 0.000 0.756 4154 E HN 0.514 nan 8.360 nan 0.000 0.449 4155 E N -0.853 119.360 120.200 0.023 0.000 2.209 4155 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 4155 E C 1.801 178.419 176.600 0.029 0.000 0.993 4155 E CA 0.963 57.370 56.400 0.013 0.000 0.819 4155 E CB -0.229 29.468 29.700 -0.006 0.000 0.745 4155 E HN 0.441 nan 8.360 nan 0.000 0.477 4156 G N 0.317 109.147 108.800 0.050 0.000 2.453 4156 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 4156 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 4156 G C 1.493 176.450 174.900 0.095 0.000 1.147 4156 G CA -0.130 45.017 45.100 0.079 0.000 0.802 4156 G HN 0.081 nan 8.290 nan 0.000 0.535 4157 L N 0.545 121.830 121.223 0.104 0.000 2.046 4157 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 4157 L C 2.522 179.507 176.870 0.191 0.000 1.077 4157 L CA 1.276 56.220 54.840 0.173 0.000 0.747 4157 L CB -0.359 41.818 42.059 0.197 0.000 0.896 4157 L HN 0.127 nan 8.230 nan 0.000 0.432 4158 D N 0.118 120.578 120.400 0.099 0.000 2.103 4158 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 4158 D C 2.014 178.336 176.300 0.037 0.000 0.997 4158 D CA 1.197 55.222 54.000 0.042 0.000 0.833 4158 D CB -0.353 40.446 40.800 -0.002 0.000 0.961 4158 D HN 0.123 nan 8.370 nan 0.000 0.447 4159 L N 0.793 122.034 121.223 0.030 0.000 2.189 4159 L HA -0.125 4.215 4.340 -0.000 0.000 0.214 4159 L C 1.956 178.865 176.870 0.065 0.000 1.097 4159 L CA 1.191 56.041 54.840 0.017 0.000 0.764 4159 L CB -0.363 41.717 42.059 0.035 0.000 0.900 4159 L HN 0.076 nan 8.230 nan 0.000 0.436 4160 L N -0.545 120.754 121.223 0.127 0.000 2.044 4160 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 4160 L C 2.450 179.467 176.870 0.246 0.000 1.075 4160 L CA 1.665 56.609 54.840 0.173 0.000 0.747 4160 L CB -0.739 41.429 42.059 0.183 0.000 0.903 4160 L HN 0.402 nan 8.230 nan 0.000 0.435 4161 K N -0.338 120.236 120.400 0.291 0.000 2.152 4161 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 4161 K C 2.086 178.731 176.600 0.076 0.000 1.048 4161 K CA 1.169 57.545 56.287 0.149 0.000 0.933 4161 K CB -0.026 32.387 32.500 -0.145 0.000 0.721 4161 K HN 0.179 nan 8.250 nan 0.000 0.447 4162 L N 0.451 121.705 121.223 0.051 0.000 2.201 4162 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 4162 L C 2.096 179.004 176.870 0.063 0.000 1.105 4162 L CA 1.288 56.142 54.840 0.024 0.000 0.775 4162 L CB -0.229 41.813 42.059 -0.028 0.000 0.913 4162 L HN 0.231 nan 8.230 nan 0.000 0.440 4163 C N -2.482 116.872 119.300 0.090 0.000 2.500 4163 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 4163 C C 2.650 177.710 174.990 0.117 0.000 1.288 4163 C CA 0.562 59.643 59.018 0.105 0.000 1.710 4163 C CB -0.574 27.227 27.740 0.102 0.000 2.052 4163 C HN 0.381 nan 8.230 nan 0.000 0.488 4164 V N 0.917 120.918 119.914 0.145 0.000 2.324 4164 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 4164 V C 2.461 178.662 176.094 0.179 0.000 1.060 4164 V CA 2.032 64.446 62.300 0.190 0.000 1.042 4164 V CB -0.928 31.058 31.823 0.271 0.000 0.650 4164 V HN 0.627 nan 8.190 nan 0.000 0.450 4165 Q N -0.492 119.376 119.800 0.114 0.000 2.084 4165 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 4165 Q C 2.350 178.388 176.000 0.064 0.000 0.978 4165 Q CA 1.921 57.766 55.803 0.070 0.000 0.844 4165 Q CB -0.183 28.573 28.738 0.030 0.000 0.898 4165 Q HN 0.697 nan 8.270 nan 0.000 0.426 4166 E N 0.889 121.132 120.200 0.072 0.000 2.106 4166 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 4166 E C 1.663 178.267 176.600 0.007 0.000 0.984 4166 E CA 0.918 57.355 56.400 0.061 0.000 0.806 4166 E CB -0.164 29.600 29.700 0.106 0.000 0.750 4166 E HN 0.311 nan 8.360 nan 0.000 0.458 4167 L N 0.238 121.481 121.223 0.034 0.000 2.156 4167 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 4167 L C 2.203 179.136 176.870 0.105 0.000 1.095 4167 L CA 1.269 56.089 54.840 -0.034 0.000 0.770 4167 L CB -0.235 41.822 42.059 -0.003 0.000 0.914 4167 L HN 0.166 nan 8.230 nan 0.000 0.439 4168 E N -0.323 119.979 120.200 0.170 0.000 2.285 4168 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 4168 E C 1.972 178.563 176.600 -0.014 0.000 0.997 4168 E CA 0.569 57.015 56.400 0.077 0.000 0.845 4168 E CB 0.213 29.920 29.700 0.011 0.000 0.782 4168 E HN 0.323 nan 8.360 nan 0.000 0.491 4169 K N 0.451 120.837 120.400 -0.024 0.000 2.099 4169 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 4169 K C 1.559 178.118 176.600 -0.068 0.000 1.047 4169 K CA 0.578 56.843 56.287 -0.037 0.000 0.963 4169 K CB 0.452 32.945 32.500 -0.012 0.000 0.759 4169 K HN -0.138 nan 8.250 nan 0.000 0.451 4170 R N -0.024 120.395 120.500 -0.136 0.000 2.468 4170 R HA 0.246 4.586 4.340 -0.000 0.000 0.280 4170 R C -0.043 176.047 176.300 -0.350 0.000 0.963 4170 R CA 0.003 56.004 56.100 -0.165 0.000 1.083 4170 R CB 0.552 30.824 30.300 -0.046 0.000 1.200 4170 R HN 0.269 nan 8.270 nan 0.000 0.541 4171 M N 1.220 120.609 119.600 -0.352 0.000 2.243 4171 M HA 0.294 4.774 4.480 -0.000 0.000 0.324 4171 M C -1.755 174.501 176.300 -0.074 0.000 1.031 4171 M CA -2.010 53.109 55.300 -0.302 0.000 0.949 4171 M CB 2.316 34.703 32.600 -0.354 0.000 1.615 4171 M HN -0.237 nan 8.290 nan 0.000 0.430 4172 P HA 0.004 nan 4.420 nan 0.000 0.221 4172 P C -0.162 177.148 177.300 0.017 0.000 1.150 4172 P CA 0.920 64.013 63.100 -0.013 0.000 0.800 4172 P CB 0.165 31.856 31.700 -0.015 0.000 0.787 4173 M N 0.586 120.225 119.600 0.065 0.000 2.217 4173 M HA 0.119 4.599 4.480 -0.000 0.000 0.354 4173 M C 0.128 176.498 176.300 0.118 0.000 1.225 4173 M CA -0.835 54.531 55.300 0.110 0.000 1.137 4173 M CB -0.413 32.285 32.600 0.164 0.000 1.576 4173 M HN -0.194 nan 8.290 nan 0.000 0.461 4174 D N 3.559 123.977 120.400 0.030 0.000 2.411 4174 D HA 0.164 4.804 4.640 -0.000 0.000 0.225 4174 D C 0.241 176.513 176.300 -0.048 0.000 1.156 4174 D CA -0.272 53.668 54.000 -0.100 0.000 0.874 4174 D CB -0.003 40.743 40.800 -0.091 0.000 1.034 4174 D HN 0.427 nan 8.370 nan 0.000 0.502 4175 F N 1.400 121.351 119.950 0.002 0.000 2.765 4175 F HA 0.363 4.890 4.527 0.000 0.000 0.302 4175 F C 1.112 176.920 175.800 0.013 0.000 1.111 4175 F CA -0.743 57.264 58.000 0.011 0.000 1.359 4175 F CB -0.069 38.941 39.000 0.018 0.000 1.097 4175 F HN 0.044 nan 8.300 nan 0.000 0.577 4176 K N 1.235 121.488 120.400 -0.245 0.000 3.129 4176 K HA -0.121 4.199 4.320 -0.000 0.000 0.273 4176 K C 0.715 177.300 176.600 -0.026 0.000 1.123 4176 K CA 0.740 56.957 56.287 -0.116 0.000 0.800 4176 K CB -1.849 30.639 32.500 -0.020 0.000 1.238 4176 K HN 1.092 nan 8.250 nan 0.000 0.492 4177 G N -1.880 106.901 108.800 -0.032 0.000 2.610 4177 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.304 4177 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.304 4177 G C -0.339 174.742 174.900 0.301 0.000 1.309 4177 G CA -0.198 44.984 45.100 0.137 0.000 0.906 4177 G HN 0.900 nan 8.290 nan 0.000 0.521 4178 V N -2.583 117.471 119.914 0.233 0.000 3.141 4178 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 4178 V C 0.246 176.380 176.094 0.067 0.000 1.157 4178 V CA -1.364 61.024 62.300 0.147 0.000 1.041 4178 V CB 2.070 33.963 31.823 0.117 0.000 1.071 4178 V HN 1.120 nan 8.190 nan 0.000 0.441 4179 I N 1.334 121.899 120.570 -0.008 0.000 2.418 4179 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 4179 I C -0.850 175.186 176.117 -0.134 0.000 1.008 4179 I CA -0.875 60.395 61.300 -0.051 0.000 1.104 4179 I CB 2.035 40.013 38.000 -0.037 0.000 1.264 4179 I HN 0.433 nan 8.210 nan 0.000 0.438 4180 V N 6.713 126.490 119.914 -0.228 0.000 2.407 4180 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 4180 V C 0.043 176.032 176.094 -0.175 0.000 1.037 4180 V CA -0.621 61.493 62.300 -0.310 0.000 0.900 4180 V CB 1.338 32.760 31.823 -0.669 0.000 0.983 4180 V HN 0.653 nan 8.190 nan 0.000 0.459 4181 K N 4.629 124.955 120.400 -0.123 0.000 2.328 4181 K HA 0.765 5.085 4.320 -0.000 0.000 0.246 4181 K C -1.240 175.330 176.600 -0.049 0.000 0.955 4181 K CA -0.685 55.560 56.287 -0.070 0.000 0.817 4181 K CB 2.576 35.046 32.500 -0.049 0.000 1.208 4181 K HN 0.531 nan 8.250 nan 0.000 0.432 4182 I N 1.747 122.302 120.570 -0.025 0.000 2.545 4182 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 4182 I C -0.881 175.246 176.117 0.016 0.000 1.040 4182 I CA -1.277 60.022 61.300 -0.002 0.000 1.068 4182 I CB 2.087 40.086 38.000 -0.001 0.000 1.251 4182 I HN 0.152 nan 8.210 nan 0.000 0.424 4183 V N 5.083 125.024 119.914 0.045 0.000 2.407 4183 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 4183 V C -0.696 175.452 176.094 0.090 0.000 1.018 4183 V CA -0.364 61.980 62.300 0.074 0.000 0.842 4183 V CB 1.465 33.354 31.823 0.110 0.000 0.996 4183 V HN 0.893 nan 8.190 nan 0.000 0.426 4184 D N 3.791 124.195 120.400 0.006 0.000 2.867 4184 D HA 0.263 4.903 4.640 -0.000 0.000 0.308 4184 D C 0.963 176.938 176.300 -0.542 0.000 1.202 4184 D CA -0.655 53.210 54.000 -0.224 0.000 1.035 4184 D CB 0.915 41.609 40.800 -0.178 0.000 1.427 4184 D HN 0.338 nan 8.370 nan 0.000 0.570 4185 K N -0.460 119.304 120.400 -1.059 0.000 2.113 4185 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 4185 K C 0.251 176.739 176.600 -0.187 0.000 1.047 4185 K CA 1.606 57.399 56.287 -0.824 0.000 0.928 4185 K CB -0.389 31.761 32.500 -0.583 0.000 0.716 4185 K HN 0.224 nan 8.250 nan 0.000 0.446 4186 D N 0.935 121.270 120.400 -0.108 0.000 2.340 4186 D HA 0.121 4.761 4.640 -0.000 0.000 0.220 4186 D C 1.114 177.426 176.300 0.020 0.000 1.039 4186 D CA 0.992 54.992 54.000 0.001 0.000 0.866 4186 D CB 0.732 41.513 40.800 -0.032 0.000 0.913 4186 D HN 0.544 nan 8.370 nan 0.000 0.523 4187 G N 0.890 109.729 108.800 0.065 0.000 2.418 4187 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.206 4187 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.206 4187 G C -0.859 174.026 174.900 -0.026 0.000 1.202 4187 G CA -0.713 44.354 45.100 -0.055 0.000 1.061 4187 G HN 0.158 nan 8.290 nan 0.000 0.563 4188 I N 2.401 122.937 120.570 -0.057 0.000 2.359 4188 I HA 0.457 4.627 4.170 -0.000 0.000 0.284 4188 I C 0.774 176.875 176.117 -0.026 0.000 1.018 4188 I CA -0.592 60.691 61.300 -0.027 0.000 1.173 4188 I CB 1.143 39.128 38.000 -0.027 0.000 1.326 4188 I HN 0.682 nan 8.210 nan 0.000 0.462 4189 R N 5.294 125.783 120.500 -0.018 0.000 2.873 4189 R HA 0.648 4.988 4.340 -0.000 0.000 0.264 4189 R C -0.940 175.350 176.300 -0.017 0.000 1.026 4189 R CA -0.948 55.142 56.100 -0.016 0.000 1.002 4189 R CB 1.842 32.134 30.300 -0.013 0.000 1.174 4189 R HN 0.521 nan 8.270 nan 0.000 0.488 4190 Q N 1.854 121.646 119.800 -0.015 0.000 2.325 4190 Q HA 0.287 4.627 4.340 -0.000 0.000 0.270 4190 Q C -1.301 174.694 176.000 -0.008 0.000 1.020 4190 Q CA -0.908 54.883 55.803 -0.020 0.000 0.785 4190 Q CB 2.204 30.930 28.738 -0.019 0.000 1.259 4190 Q HN 0.572 nan 8.270 nan 0.000 0.452 4191 V N 4.696 124.601 119.914 -0.015 0.000 2.381 4191 V HA 0.039 4.159 4.120 -0.000 0.000 0.257 4191 V C -0.044 176.076 176.094 0.044 0.000 1.057 4191 V CA -0.071 62.242 62.300 0.022 0.000 1.013 4191 V CB 0.132 31.976 31.823 0.036 0.000 1.069 4191 V HN 0.853 nan 8.190 nan 0.000 0.484 4192 D N 2.145 122.576 120.400 0.052 0.000 2.395 4192 D HA 0.030 4.670 4.640 -0.000 0.000 0.226 4192 D C 0.218 176.569 176.300 0.084 0.000 1.146 4192 D CA -0.241 53.795 54.000 0.060 0.000 0.830 4192 D CB 0.069 40.890 40.800 0.036 0.000 0.958 4192 D HN 0.687 nan 8.370 nan 0.000 0.501 4193 D N -0.279 120.192 120.400 0.117 0.000 2.502 4193 D HA 0.093 4.733 4.640 -0.000 0.000 0.301 4193 D C -0.490 175.920 176.300 0.183 0.000 1.202 4193 D CA -0.698 53.368 54.000 0.111 0.000 0.878 4193 D CB 0.010 40.852 40.800 0.071 0.000 1.062 4193 D HN 0.069 nan 8.370 nan 0.000 0.499 4194 F N 1.120 121.076 119.950 0.010 0.000 2.549 4194 F HA 0.127 4.654 4.527 -0.000 0.000 0.275 4194 F C 1.449 177.257 175.800 0.014 0.000 0.990 4194 F CA 0.414 58.423 58.000 0.014 0.000 1.274 4194 F CB 0.498 39.511 39.000 0.021 0.000 1.064 4194 F HN -0.083 nan 8.300 nan 0.000 0.715 4195 Q N 0.981 120.811 119.800 0.050 0.000 2.362 4195 Q HA 0.361 4.701 4.340 -0.000 0.000 0.210 4195 Q C 0.034 175.982 176.000 -0.087 0.000 0.924 4195 Q CA 0.690 56.473 55.803 -0.033 0.000 0.982 4195 Q CB -0.198 28.562 28.738 0.036 0.000 1.028 4195 Q HN 0.366 nan 8.270 nan 0.000 0.482 4196 A N -1.087 121.648 122.820 -0.143 0.000 2.360 4196 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 4196 A C -0.090 177.422 177.584 -0.119 0.000 2.743 4196 A CA -0.542 51.429 52.037 -0.110 0.000 1.679 4196 A CB -0.219 18.747 19.000 -0.057 0.000 0.422 4196 A HN 0.329 nan 8.150 nan 0.000 0.653 4197 Q N 0.000 119.683 119.800 -0.194 0.000 2.315 4197 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 4197 Q CA 0.000 55.714 55.803 -0.148 0.000 1.022 4197 Q CB 0.000 28.633 28.738 -0.175 0.000 1.108 4197 Q HN 0.000 nan 8.270 nan 0.000 0.481