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 1d1z_1_D DATA FIRST_RESID 4004 DATA SEQUENCE VAVYHGKISR ETGEKLLLAT GLDGSYLLRD SESVPGVYCL CVLYHGYIYT DATA SEQUENCE YRVSQTETGS WSAETAPGVH KRYFRKIKNL ISAFQKPDQG IVIPLQYPVE DATA SEQUENCE K 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 4004 V HA 0.000 nan 4.120 nan 0.000 0.244 4004 V C 0.000 176.055 176.094 -0.065 0.000 1.182 4004 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 4004 V CB 0.000 31.746 31.823 -0.128 0.000 1.184 4005 A N 3.394 126.169 122.820 -0.074 0.000 2.019 4005 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 4005 A C 1.849 179.321 177.584 -0.187 0.000 1.164 4005 A CA 2.185 54.162 52.037 -0.101 0.000 0.644 4005 A CB -0.070 18.898 19.000 -0.054 0.000 0.805 4005 A HN 1.860 nan 8.150 nan 0.000 0.449 4006 V N -4.211 115.614 119.914 -0.147 0.000 3.623 4006 V HA 0.142 4.261 4.120 -0.002 0.000 0.271 4006 V C 0.869 176.829 176.094 -0.223 0.000 1.248 4006 V CA 0.133 62.336 62.300 -0.163 0.000 1.156 4006 V CB -1.400 30.349 31.823 -0.123 0.000 0.870 4006 V HN 0.427 nan 8.190 nan 0.000 0.453 4007 Y N 2.869 122.943 120.300 -0.376 0.000 2.359 4007 Y HA 0.521 5.070 4.550 -0.002 0.000 0.334 4007 Y C -0.198 175.390 175.900 -0.519 0.000 1.058 4007 Y CA -1.251 56.664 58.100 -0.307 0.000 1.244 4007 Y CB 0.107 38.436 38.460 -0.218 0.000 1.187 4007 Y HN 0.438 nan 8.280 nan 0.000 0.510 4008 H N 4.278 123.047 119.070 -0.502 0.000 2.786 4008 H HA 0.433 4.988 4.556 -0.002 0.000 0.284 4008 H C 0.447 175.384 175.328 -0.652 0.000 1.104 4008 H CA -0.356 55.396 56.048 -0.495 0.000 1.339 4008 H CB 0.865 30.503 29.762 -0.206 0.000 1.427 4008 H HN 0.941 nan 8.280 nan 0.000 0.497 4009 G N 1.254 109.546 108.800 -0.846 0.000 2.572 4009 G HA2 0.251 4.209 3.960 -0.002 0.000 0.261 4009 G HA3 0.251 4.209 3.960 -0.002 0.000 0.261 4009 G C -0.046 174.786 174.900 -0.112 0.000 1.197 4009 G CA -0.673 44.200 45.100 -0.379 0.000 0.870 4009 G HN 0.630 nan 8.290 nan 0.000 0.548 4010 K N -1.996 118.395 120.400 -0.015 0.000 3.341 4010 K HA -0.217 4.102 4.320 -0.002 0.000 0.305 4010 K C 0.499 177.096 176.600 -0.006 0.000 1.270 4010 K CA 1.425 57.712 56.287 0.001 0.000 0.897 4010 K CB -2.488 30.011 32.500 -0.001 0.000 1.264 4010 K HN 0.861 nan 8.250 nan 0.000 0.468 4011 I N -1.947 118.620 120.570 -0.006 0.000 2.607 4011 I HA 0.542 4.711 4.170 -0.002 0.000 0.305 4011 I C 0.828 176.949 176.117 0.007 0.000 0.995 4011 I CA -0.768 60.528 61.300 -0.007 0.000 1.148 4011 I CB 2.101 40.088 38.000 -0.021 0.000 1.323 4011 I HN 0.092 nan 8.210 nan 0.000 0.461 4012 S N 4.135 119.835 115.700 -0.001 0.000 2.669 4012 S HA 0.359 4.828 4.470 -0.002 0.000 0.270 4012 S C 1.056 175.660 174.600 0.008 0.000 1.225 4012 S CA -0.481 57.722 58.200 0.004 0.000 0.991 4012 S CB 1.550 64.749 63.200 -0.003 0.000 0.987 4012 S HN 0.929 nan 8.310 nan 0.000 0.552 4013 R N 0.587 121.093 120.500 0.010 0.000 2.096 4013 R HA -0.199 4.140 4.340 -0.002 0.000 0.240 4013 R C 2.288 178.587 176.300 -0.001 0.000 1.139 4013 R CA 2.128 58.234 56.100 0.010 0.000 0.952 4013 R CB -0.598 29.705 30.300 0.005 0.000 0.854 4013 R HN 0.940 nan 8.270 nan 0.000 0.436 4014 E N -0.837 119.358 120.200 -0.008 0.000 2.077 4014 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 4014 E C 1.533 178.121 176.600 -0.020 0.000 0.989 4014 E CA 1.853 58.243 56.400 -0.016 0.000 0.800 4014 E CB -0.010 29.680 29.700 -0.017 0.000 0.746 4014 E HN 0.353 nan 8.360 nan 0.000 0.452 4015 T N -0.234 114.307 114.554 -0.022 0.000 2.708 4015 T HA -0.119 4.229 4.350 -0.002 0.000 0.266 4015 T C 1.679 176.356 174.700 -0.040 0.000 1.037 4015 T CA 1.271 63.350 62.100 -0.034 0.000 1.146 4015 T CB -0.602 68.243 68.868 -0.039 0.000 0.865 4015 T HN 0.431 nan 8.240 nan 0.000 0.435 4016 G N 1.071 109.856 108.800 -0.025 0.000 2.422 4016 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.218 4016 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.218 4016 G C 1.478 176.374 174.900 -0.007 0.000 1.146 4016 G CA 0.573 45.662 45.100 -0.017 0.000 0.769 4016 G HN 0.510 nan 8.290 nan 0.000 0.547 4017 E N 0.267 120.464 120.200 -0.005 0.000 2.107 4017 E HA -0.044 4.305 4.350 -0.002 0.000 0.191 4017 E C 2.481 179.071 176.600 -0.017 0.000 0.982 4017 E CA 0.565 56.962 56.400 -0.004 0.000 0.809 4017 E CB -0.061 29.632 29.700 -0.012 0.000 0.756 4017 E HN 0.344 nan 8.360 nan 0.000 0.459 4018 K N 0.572 120.956 120.400 -0.028 0.000 2.057 4018 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 4018 K C 2.179 178.758 176.600 -0.035 0.000 1.049 4018 K CA 0.696 56.962 56.287 -0.034 0.000 0.931 4018 K CB -0.140 32.337 32.500 -0.037 0.000 0.714 4018 K HN 0.037 nan 8.250 nan 0.000 0.440 4019 L N 1.599 122.797 121.223 -0.042 0.000 1.994 4019 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 4019 L C 1.941 178.794 176.870 -0.028 0.000 1.071 4019 L CA 1.539 56.349 54.840 -0.051 0.000 0.745 4019 L CB -0.669 41.339 42.059 -0.085 0.000 0.892 4019 L HN 0.136 nan 8.230 nan 0.000 0.431 4020 L N -1.359 119.861 121.223 -0.006 0.000 2.046 4020 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 4020 L C 2.545 179.431 176.870 0.027 0.000 1.077 4020 L CA 1.152 56.010 54.840 0.029 0.000 0.747 4020 L CB -0.532 41.568 42.059 0.067 0.000 0.896 4020 L HN 0.285 nan 8.230 nan 0.000 0.432 4021 L N -0.434 120.792 121.223 0.007 0.000 2.083 4021 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 4021 L C 2.879 179.741 176.870 -0.013 0.000 1.083 4021 L CA 1.124 55.960 54.840 -0.007 0.000 0.752 4021 L CB -0.732 41.306 42.059 -0.035 0.000 0.899 4021 L HN 0.248 nan 8.230 nan 0.000 0.433 4022 A N 0.174 122.981 122.820 -0.020 0.000 1.940 4022 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 4022 A C 2.454 180.025 177.584 -0.022 0.000 1.176 4022 A CA 2.359 54.381 52.037 -0.025 0.000 0.631 4022 A CB -1.014 17.967 19.000 -0.031 0.000 0.814 4022 A HN 0.554 nan 8.150 nan 0.000 0.446 4023 T N -3.463 111.083 114.554 -0.013 0.000 2.867 4023 T HA 0.213 4.562 4.350 -0.002 0.000 0.268 4023 T C 1.693 176.385 174.700 -0.012 0.000 1.057 4023 T CA 1.433 63.523 62.100 -0.016 0.000 1.136 4023 T CB -0.916 67.951 68.868 -0.001 0.000 0.874 4023 T HN 1.790 nan 8.240 nan 0.000 0.466 4024 G N 1.337 110.142 108.800 0.008 0.000 2.203 4024 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.263 4024 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.263 4024 G C -0.095 174.823 174.900 0.031 0.000 1.012 4024 G CA 0.565 45.674 45.100 0.015 0.000 0.749 4024 G HN 0.693 nan 8.290 nan 0.000 0.512 4025 L N 0.488 121.743 121.223 0.052 0.000 2.313 4025 L HA 0.390 4.729 4.340 -0.002 0.000 0.283 4025 L C -0.422 176.570 176.870 0.203 0.000 1.013 4025 L CA -1.267 53.618 54.840 0.075 0.000 0.816 4025 L CB 1.385 43.420 42.059 -0.039 0.000 1.236 4025 L HN -0.079 nan 8.230 nan 0.000 0.419 4026 D N 2.574 123.121 120.400 0.245 0.000 2.458 4026 D HA 0.240 4.878 4.640 -0.002 0.000 0.243 4026 D C 1.132 177.649 176.300 0.362 0.000 1.146 4026 D CA 1.332 55.524 54.000 0.321 0.000 0.877 4026 D CB 1.242 42.249 40.800 0.346 0.000 1.176 4026 D HN 0.848 nan 8.370 nan 0.000 0.461 4027 G N 1.852 110.841 108.800 0.315 0.000 2.157 4027 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.248 4027 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.248 4027 G C 0.520 175.656 174.900 0.393 0.000 0.979 4027 G CA 0.215 45.471 45.100 0.261 0.000 0.650 4027 G HN 0.524 nan 8.290 nan 0.000 0.529 4028 S N 0.139 116.085 115.700 0.410 0.000 2.549 4028 S HA 0.565 5.034 4.470 -0.002 0.000 0.286 4028 S C -0.131 174.685 174.600 0.360 0.000 1.314 4028 S CA 0.730 59.143 58.200 0.354 0.000 1.062 4028 S CB 0.320 63.652 63.200 0.220 0.000 0.865 4028 S HN 1.215 nan 8.310 nan 0.000 0.498 4029 Y N 0.670 121.051 120.300 0.134 0.000 2.609 4029 Y HA 0.757 5.305 4.550 -0.002 0.000 0.336 4029 Y C -1.310 174.655 175.900 0.109 0.000 1.129 4029 Y CA -1.668 56.498 58.100 0.111 0.000 1.040 4029 Y CB 0.688 39.195 38.460 0.079 0.000 1.310 4029 Y HN 0.485 nan 8.280 nan 0.000 0.460 4030 L N 0.648 121.987 121.223 0.193 0.000 2.491 4030 L HA 0.861 5.200 4.340 -0.002 0.000 0.254 4030 L C -2.175 174.833 176.870 0.230 0.000 1.048 4030 L CA -1.226 53.701 54.840 0.145 0.000 0.855 4030 L CB 1.714 43.866 42.059 0.155 0.000 1.466 4030 L HN 0.791 nan 8.230 nan 0.000 0.409 4031 L N 1.136 122.491 121.223 0.220 0.000 2.346 4031 L HA 0.920 5.259 4.340 -0.002 0.000 0.276 4031 L C -0.401 176.672 176.870 0.338 0.000 1.006 4031 L CA -0.018 54.974 54.840 0.253 0.000 0.817 4031 L CB 1.402 43.579 42.059 0.197 0.000 1.272 4031 L HN 0.975 nan 8.230 nan 0.000 0.421 4032 R N 1.184 121.903 120.500 0.364 0.000 2.795 4032 R HA 0.612 4.951 4.340 -0.002 0.000 0.268 4032 R C -1.480 175.079 176.300 0.432 0.000 1.041 4032 R CA -1.036 55.267 56.100 0.338 0.000 0.927 4032 R CB 0.834 31.242 30.300 0.180 0.000 1.235 4032 R HN 0.337 nan 8.270 nan 0.000 0.463 4033 D N 1.055 121.646 120.400 0.318 0.000 2.345 4033 D HA 0.060 4.699 4.640 -0.002 0.000 0.247 4033 D C -0.318 176.020 176.300 0.063 0.000 1.108 4033 D CA 0.062 54.154 54.000 0.153 0.000 0.894 4033 D CB 1.656 42.514 40.800 0.096 0.000 1.203 4033 D HN 0.437 nan 8.370 nan 0.000 0.430 4034 S N 0.939 116.631 115.700 -0.013 0.000 2.533 4034 S HA -0.016 4.453 4.470 -0.002 0.000 0.282 4034 S C 1.080 175.676 174.600 -0.008 0.000 1.304 4034 S CA -0.221 57.980 58.200 0.003 0.000 1.063 4034 S CB 0.441 63.634 63.200 -0.011 0.000 0.881 4034 S HN 0.263 nan 8.310 nan 0.000 0.493 4035 E N 2.894 123.097 120.200 0.006 0.000 2.299 4035 E HA -0.017 4.332 4.350 -0.002 0.000 0.193 4035 E C 1.618 178.217 176.600 -0.002 0.000 0.998 4035 E CA 0.545 56.946 56.400 0.002 0.000 0.851 4035 E CB 0.093 29.797 29.700 0.005 0.000 0.795 4035 E HN 0.621 nan 8.360 nan 0.000 0.492 4036 S N 0.259 115.958 115.700 -0.001 0.000 2.421 4036 S HA 0.022 4.491 4.470 -0.002 0.000 0.224 4036 S C 0.722 175.320 174.600 -0.003 0.000 1.035 4036 S CA 0.324 58.523 58.200 -0.001 0.000 0.953 4036 S CB 0.664 63.865 63.200 0.002 0.000 0.810 4036 S HN -0.069 nan 8.310 nan 0.000 0.497 4037 V N 3.710 123.619 119.914 -0.008 0.000 2.340 4037 V HA 0.343 4.462 4.120 -0.002 0.000 0.277 4037 V C -2.811 173.262 176.094 -0.035 0.000 1.017 4037 V CA -2.207 60.085 62.300 -0.013 0.000 0.820 4037 V CB 0.988 32.809 31.823 -0.003 0.000 1.028 4037 V HN 0.066 nan 8.190 nan 0.000 0.436 4038 P HA 0.230 nan 4.420 nan 0.000 0.264 4038 P C 1.128 178.383 177.300 -0.074 0.000 1.183 4038 P CA 1.514 64.582 63.100 -0.054 0.000 0.763 4038 P CB 0.676 32.359 31.700 -0.029 0.000 0.807 4039 G N 0.555 109.276 108.800 -0.133 0.000 2.217 4039 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.246 4039 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.246 4039 G C 0.066 174.856 174.900 -0.185 0.000 0.990 4039 G CA -0.024 44.996 45.100 -0.133 0.000 0.627 4039 G HN 0.552 nan 8.290 nan 0.000 0.522 4040 V N 0.265 120.055 119.914 -0.206 0.000 2.850 4040 V HA 0.832 4.951 4.120 -0.002 0.000 0.315 4040 V C -0.087 175.834 176.094 -0.288 0.000 1.064 4040 V CA -0.937 61.297 62.300 -0.109 0.000 0.979 4040 V CB 1.659 33.487 31.823 0.009 0.000 1.039 4040 V HN 0.245 nan 8.190 nan 0.000 0.452 4041 Y N -0.225 120.164 120.300 0.148 0.000 2.598 4041 Y HA 0.632 5.181 4.550 -0.002 0.000 0.340 4041 Y C -0.093 175.880 175.900 0.121 0.000 1.038 4041 Y CA -0.725 57.462 58.100 0.146 0.000 1.100 4041 Y CB 1.832 40.376 38.460 0.140 0.000 1.281 4041 Y HN 0.496 nan 8.280 nan 0.000 0.488 4042 C N 2.609 122.083 119.300 0.290 0.000 2.322 4042 C HA 0.470 4.929 4.460 -0.002 0.000 0.324 4042 C C -0.712 174.394 174.990 0.193 0.000 1.249 4042 C CA -0.874 58.259 59.018 0.191 0.000 1.453 4042 C CB 0.215 28.033 27.740 0.130 0.000 2.145 4042 C HN 0.589 nan 8.230 nan 0.000 0.466 4043 L N 4.401 125.725 121.223 0.169 0.000 2.278 4043 L HA 0.543 4.882 4.340 -0.002 0.000 0.287 4043 L C -0.432 176.564 176.870 0.209 0.000 1.072 4043 L CA 0.304 55.241 54.840 0.162 0.000 0.819 4043 L CB -0.140 41.958 42.059 0.064 0.000 1.176 4043 L HN 0.794 nan 8.230 nan 0.000 0.435 4044 C N 4.919 124.345 119.300 0.210 0.000 2.345 4044 C HA 0.783 5.242 4.460 -0.002 0.000 0.323 4044 C C -0.235 174.909 174.990 0.256 0.000 1.276 4044 C CA -0.967 58.166 59.018 0.192 0.000 1.543 4044 C CB 0.933 28.758 27.740 0.141 0.000 2.211 4044 C HN 0.618 nan 8.230 nan 0.000 0.493 4045 V N 4.331 124.416 119.914 0.285 0.000 2.638 4045 V HA 0.470 4.589 4.120 -0.002 0.000 0.306 4045 V C -0.435 175.870 176.094 0.351 0.000 1.052 4045 V CA -0.547 61.944 62.300 0.318 0.000 0.885 4045 V CB 1.694 33.696 31.823 0.298 0.000 0.999 4045 V HN 0.696 nan 8.190 nan 0.000 0.424 4046 L N 4.644 126.057 121.223 0.318 0.000 2.312 4046 L HA 0.599 4.937 4.340 -0.002 0.000 0.281 4046 L C -1.040 176.077 176.870 0.412 0.000 1.070 4046 L CA 0.054 55.097 54.840 0.338 0.000 0.805 4046 L CB 0.830 43.035 42.059 0.242 0.000 1.174 4046 L HN 0.726 nan 8.230 nan 0.000 0.434 4047 Y N 4.079 124.565 120.300 0.309 0.000 2.362 4047 Y HA 0.265 4.814 4.550 -0.002 0.000 0.326 4047 Y C -0.115 175.997 175.900 0.353 0.000 1.083 4047 Y CA -0.721 57.492 58.100 0.188 0.000 1.073 4047 Y CB 0.609 39.019 38.460 -0.083 0.000 1.211 4047 Y HN 0.839 nan 8.280 nan 0.000 0.433 4048 H N 4.089 123.009 119.070 -0.250 0.000 2.626 4048 H HA -0.235 4.320 4.556 -0.002 0.000 0.317 4048 H C 1.275 176.669 175.328 0.111 0.000 1.140 4048 H CA 0.877 56.811 56.048 -0.189 0.000 1.134 4048 H CB -0.944 28.555 29.762 -0.438 0.000 1.486 4048 H HN 1.223 nan 8.280 nan 0.000 0.417 4049 G N -1.231 107.693 108.800 0.207 0.000 2.184 4049 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.264 4049 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.264 4049 G C -0.292 174.581 174.900 -0.045 0.000 0.975 4049 G CA 0.656 45.799 45.100 0.072 0.000 0.642 4049 G HN 0.528 nan 8.290 nan 0.000 0.536 4050 Y N -0.259 120.131 120.300 0.151 0.000 2.485 4050 Y HA 0.700 5.249 4.550 -0.002 0.000 0.345 4050 Y C 0.446 176.431 175.900 0.141 0.000 0.998 4050 Y CA -1.475 56.679 58.100 0.089 0.000 1.059 4050 Y CB 1.353 39.829 38.460 0.028 0.000 1.234 4050 Y HN 0.003 nan 8.280 nan 0.000 0.461 4051 I N 3.238 123.879 120.570 0.118 0.000 2.353 4051 I HA 0.180 4.349 4.170 -0.002 0.000 0.293 4051 I C -0.922 175.143 176.117 -0.087 0.000 0.992 4051 I CA -1.222 60.147 61.300 0.116 0.000 1.268 4051 I CB 0.387 38.416 38.000 0.048 0.000 1.387 4051 I HN 0.522 nan 8.210 nan 0.000 0.478 4052 Y N 3.707 124.039 120.300 0.053 0.000 2.331 4052 Y HA 0.409 4.958 4.550 -0.002 0.000 0.338 4052 Y C 0.568 176.289 175.900 -0.297 0.000 0.992 4052 Y CA -0.522 57.504 58.100 -0.123 0.000 1.121 4052 Y CB 1.755 40.191 38.460 -0.039 0.000 1.184 4052 Y HN 0.407 nan 8.280 nan 0.000 0.469 4053 T N 4.055 118.379 114.554 -0.383 0.000 2.792 4053 T HA 0.477 4.826 4.350 -0.002 0.000 0.280 4053 T C -1.287 173.102 174.700 -0.518 0.000 0.990 4053 T CA -0.759 61.163 62.100 -0.298 0.000 0.960 4053 T CB 0.189 68.981 68.868 -0.127 0.000 0.939 4053 T HN 0.302 nan 8.240 nan 0.000 0.439 4054 Y N 1.735 122.059 120.300 0.040 0.000 2.364 4054 Y HA 0.488 5.037 4.550 -0.002 0.000 0.340 4054 Y C 0.797 176.709 175.900 0.019 0.000 0.975 4054 Y CA -1.435 56.668 58.100 0.005 0.000 1.089 4054 Y CB 1.171 39.584 38.460 -0.079 0.000 1.192 4054 Y HN 0.244 nan 8.280 nan 0.000 0.454 4055 R N 2.200 122.798 120.500 0.164 0.000 2.438 4055 R HA 0.418 4.756 4.340 -0.002 0.000 0.287 4055 R C -1.006 175.393 176.300 0.164 0.000 1.077 4055 R CA -0.476 55.711 56.100 0.145 0.000 1.034 4055 R CB 1.062 31.428 30.300 0.110 0.000 0.993 4055 R HN 0.417 nan 8.270 nan 0.000 0.459 4056 V N 2.345 122.387 119.914 0.214 0.000 2.540 4056 V HA 0.406 4.525 4.120 -0.002 0.000 0.302 4056 V C -0.036 176.299 176.094 0.402 0.000 1.035 4056 V CA -0.465 61.996 62.300 0.269 0.000 0.873 4056 V CB 1.816 33.771 31.823 0.220 0.000 0.992 4056 V HN 1.033 nan 8.190 nan 0.000 0.428 4057 S N 3.890 119.810 115.700 0.366 0.000 2.638 4057 S HA 0.684 5.153 4.470 -0.002 0.000 0.274 4057 S C -1.273 173.377 174.600 0.084 0.000 1.157 4057 S CA -0.991 57.374 58.200 0.276 0.000 0.826 4057 S CB 2.213 65.506 63.200 0.154 0.000 1.139 4057 S HN 0.574 nan 8.310 nan 0.000 0.474 4058 Q N 1.107 120.786 119.800 -0.201 0.000 2.274 4058 Q HA 0.528 4.867 4.340 -0.002 0.000 0.260 4058 Q C 0.037 175.935 176.000 -0.171 0.000 0.974 4058 Q CA -0.742 54.798 55.803 -0.438 0.000 0.876 4058 Q CB 1.967 30.222 28.738 -0.804 0.000 1.297 4058 Q HN 0.889 nan 8.270 nan 0.000 0.446 4059 T N -1.538 112.947 114.554 -0.115 0.000 2.726 4059 T HA 0.074 4.423 4.350 -0.002 0.000 0.294 4059 T C 0.953 175.589 174.700 -0.106 0.000 1.013 4059 T CA -0.349 61.710 62.100 -0.068 0.000 0.996 4059 T CB 0.607 69.435 68.868 -0.066 0.000 1.016 4059 T HN 0.616 nan 8.240 nan 0.000 0.529 4060 E N 0.318 120.471 120.200 -0.079 0.000 2.130 4060 E HA -0.147 4.202 4.350 -0.002 0.000 0.196 4060 E C 2.050 178.601 176.600 -0.081 0.000 0.998 4060 E CA 1.772 58.128 56.400 -0.072 0.000 0.806 4060 E CB -0.384 29.282 29.700 -0.057 0.000 0.738 4060 E HN 0.910 nan 8.360 nan 0.000 0.459 4061 T N -3.322 111.178 114.554 -0.090 0.000 3.144 4061 T HA 0.320 4.668 4.350 -0.002 0.000 0.249 4061 T C 1.308 175.949 174.700 -0.098 0.000 1.089 4061 T CA 0.308 62.359 62.100 -0.082 0.000 0.989 4061 T CB 0.793 69.616 68.868 -0.076 0.000 0.992 4061 T HN 0.292 nan 8.240 nan 0.000 0.540 4062 G N 0.656 109.364 108.800 -0.154 0.000 2.179 4062 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.220 4062 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.220 4062 G C 0.132 174.845 174.900 -0.312 0.000 0.990 4062 G CA -0.121 44.837 45.100 -0.237 0.000 0.646 4062 G HN 0.640 nan 8.290 nan 0.000 0.517 4063 S N -0.087 115.511 115.700 -0.170 0.000 2.565 4063 S HA 0.552 5.021 4.470 -0.002 0.000 0.274 4063 S C -0.156 174.438 174.600 -0.011 0.000 1.309 4063 S CA -0.173 58.019 58.200 -0.014 0.000 1.043 4063 S CB 0.608 63.861 63.200 0.088 0.000 0.939 4063 S HN 0.334 nan 8.310 nan 0.000 0.504 4064 W N 1.904 123.347 121.300 0.239 0.000 2.438 4064 W HA 0.550 5.209 4.660 -0.001 0.000 0.324 4064 W C 0.484 177.168 176.519 0.274 0.000 1.119 4064 W CA -0.331 57.148 57.345 0.223 0.000 1.221 4064 W CB 1.099 30.661 29.460 0.169 0.000 1.253 4064 W HN 0.709 nan 8.180 nan 0.000 0.555 4065 S N 1.291 117.238 115.700 0.411 0.000 2.570 4065 S HA 0.890 5.359 4.470 -0.002 0.000 0.270 4065 S C -1.139 173.572 174.600 0.184 0.000 1.149 4065 S CA -1.185 57.140 58.200 0.209 0.000 0.837 4065 S CB 1.544 64.602 63.200 -0.238 0.000 1.124 4065 S HN 0.768 nan 8.310 nan 0.000 0.465 4066 A N 0.976 123.869 122.820 0.122 0.000 2.330 4066 A HA 0.710 5.029 4.320 -0.002 0.000 0.327 4066 A C -0.283 177.330 177.584 0.049 0.000 1.155 4066 A CA -0.758 51.288 52.037 0.016 0.000 0.803 4066 A CB 0.600 19.417 19.000 -0.304 0.000 1.208 4066 A HN 0.825 nan 8.150 nan 0.000 0.477 4067 E N 1.519 121.769 120.200 0.083 0.000 2.223 4067 E HA 0.349 4.698 4.350 -0.002 0.000 0.282 4067 E C 0.513 177.202 176.600 0.148 0.000 1.046 4067 E CA 0.227 56.690 56.400 0.106 0.000 0.857 4067 E CB 0.984 30.753 29.700 0.115 0.000 1.055 4067 E HN 0.822 nan 8.360 nan 0.000 0.409 4068 T N -0.523 114.102 114.554 0.119 0.000 1.559 4068 T HA 0.476 4.825 4.350 -0.002 0.000 0.177 4068 T C 0.590 175.366 174.700 0.128 0.000 0.688 4068 T CA -0.272 61.912 62.100 0.140 0.000 1.094 4068 T CB -0.250 68.643 68.868 0.041 0.000 3.358 4068 T HN 0.395 nan 8.240 nan 0.000 0.413 4069 A N 3.634 126.505 122.820 0.085 0.000 2.498 4069 A HA 0.540 4.858 4.320 -0.002 0.000 0.239 4069 A C -2.099 175.514 177.584 0.049 0.000 1.068 4069 A CA -0.944 51.131 52.037 0.063 0.000 0.766 4069 A CB -0.961 18.060 19.000 0.035 0.000 1.003 4069 A HN 0.645 nan 8.150 nan 0.000 0.497 4070 P HA 0.299 nan 4.420 nan 0.000 0.271 4070 P C 0.803 178.110 177.300 0.012 0.000 1.218 4070 P CA 1.123 64.243 63.100 0.034 0.000 0.780 4070 P CB 0.696 32.415 31.700 0.032 0.000 0.901 4071 G N 0.792 109.599 108.800 0.011 0.000 2.203 4071 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.263 4071 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.263 4071 G C -0.042 174.816 174.900 -0.070 0.000 1.012 4071 G CA 0.038 45.128 45.100 -0.018 0.000 0.749 4071 G HN 0.542 nan 8.290 nan 0.000 0.512 4072 V N 1.617 121.500 119.914 -0.051 0.000 2.483 4072 V HA 0.414 4.533 4.120 -0.002 0.000 0.295 4072 V C 0.669 176.742 176.094 -0.034 0.000 1.035 4072 V CA -1.364 60.881 62.300 -0.091 0.000 0.896 4072 V CB 1.451 33.255 31.823 -0.031 0.000 0.986 4072 V HN 0.357 nan 8.190 nan 0.000 0.447 4073 H N 3.865 122.951 119.070 0.027 0.000 3.070 4073 H HA 0.154 4.709 4.556 -0.002 0.000 0.313 4073 H C 0.271 175.604 175.328 0.009 0.000 0.997 4073 H CA 0.427 56.499 56.048 0.040 0.000 1.438 4073 H CB 0.250 30.035 29.762 0.039 0.000 1.455 4073 H HN 0.521 nan 8.280 nan 0.000 0.575 4074 K N 3.385 123.857 120.400 0.120 0.000 2.098 4074 K HA 0.312 4.631 4.320 -0.002 0.000 0.257 4074 K C 0.547 177.028 176.600 -0.199 0.000 0.999 4074 K CA -0.677 55.550 56.287 -0.101 0.000 0.924 4074 K CB 1.273 33.572 32.500 -0.335 0.000 1.028 4074 K HN 0.450 nan 8.250 nan 0.000 0.466 4075 R N 1.622 121.984 120.500 -0.232 0.000 2.357 4075 R HA 0.231 4.570 4.340 -0.002 0.000 0.296 4075 R C -0.762 175.154 176.300 -0.639 0.000 1.052 4075 R CA -0.381 55.507 56.100 -0.353 0.000 0.988 4075 R CB 0.437 30.545 30.300 -0.319 0.000 1.025 4075 R HN 0.481 nan 8.270 nan 0.000 0.469 4076 Y N 1.709 121.712 120.300 -0.495 0.000 2.409 4076 Y HA 0.430 4.979 4.550 -0.001 0.000 0.339 4076 Y C -0.360 175.176 175.900 -0.607 0.000 1.033 4076 Y CA -0.661 57.238 58.100 -0.334 0.000 1.094 4076 Y CB 1.420 39.797 38.460 -0.138 0.000 1.210 4076 Y HN 0.379 nan 8.280 nan 0.000 0.456 4077 F N 0.787 120.905 119.950 0.279 0.000 2.556 4077 F HA 0.481 5.007 4.527 -0.002 0.000 0.314 4077 F C 1.054 177.020 175.800 0.276 0.000 1.106 4077 F CA -1.163 56.970 58.000 0.222 0.000 0.911 4077 F CB 2.000 41.110 39.000 0.183 0.000 1.190 4077 F HN 0.437 nan 8.300 nan 0.000 0.448 4078 R N 0.633 121.348 120.500 0.358 0.000 2.096 4078 R HA 0.029 4.368 4.340 -0.002 0.000 0.235 4078 R C -0.108 176.430 176.300 0.398 0.000 1.127 4078 R CA 1.247 57.523 56.100 0.293 0.000 0.968 4078 R CB 0.244 30.650 30.300 0.177 0.000 0.861 4078 R HN 0.394 nan 8.270 nan 0.000 0.440 4079 K N 0.221 120.813 120.400 0.321 0.000 2.324 4079 K HA 0.093 4.412 4.320 -0.002 0.000 0.253 4079 K C 0.310 176.852 176.600 -0.097 0.000 0.932 4079 K CA -0.406 55.965 56.287 0.140 0.000 0.799 4079 K CB 1.982 34.517 32.500 0.058 0.000 1.154 4079 K HN -0.097 nan 8.250 nan 0.000 0.425 4080 I N 3.671 123.929 120.570 -0.521 0.000 2.361 4080 I HA -0.282 3.887 4.170 -0.002 0.000 0.251 4080 I C 2.087 177.952 176.117 -0.419 0.000 1.133 4080 I CA 1.852 62.696 61.300 -0.760 0.000 1.413 4080 I CB -0.109 37.159 38.000 -1.221 0.000 1.073 4080 I HN 0.660 nan 8.210 nan 0.000 0.424 4081 K N -0.355 119.880 120.400 -0.276 0.000 2.209 4081 K HA -0.147 4.172 4.320 -0.002 0.000 0.204 4081 K C 1.636 178.126 176.600 -0.183 0.000 1.048 4081 K CA 2.138 58.312 56.287 -0.187 0.000 0.940 4081 K CB -0.763 31.667 32.500 -0.117 0.000 0.729 4081 K HN 0.430 nan 8.250 nan 0.000 0.451 4082 N N 0.770 119.369 118.700 -0.168 0.000 2.354 4082 N HA -0.014 4.725 4.740 -0.002 0.000 0.179 4082 N C 1.774 176.952 175.510 -0.553 0.000 1.021 4082 N CA 0.490 53.442 53.050 -0.163 0.000 0.887 4082 N CB -0.015 38.509 38.487 0.062 0.000 0.974 4082 N HN 0.125 nan 8.380 nan 0.000 0.437 4083 L N 0.950 121.690 121.223 -0.805 0.000 1.994 4083 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 4083 L C 1.780 178.334 176.870 -0.528 0.000 1.071 4083 L CA 1.218 55.312 54.840 -1.243 0.000 0.745 4083 L CB -0.189 41.487 42.059 -0.638 0.000 0.892 4083 L HN 0.122 nan 8.230 nan 0.000 0.431 4084 I N -0.262 120.102 120.570 -0.344 0.000 2.163 4084 I HA -0.279 3.890 4.170 -0.002 0.000 0.243 4084 I C 2.681 178.683 176.117 -0.191 0.000 1.085 4084 I CA 1.492 62.662 61.300 -0.217 0.000 1.347 4084 I CB -1.509 36.408 38.000 -0.139 0.000 1.044 4084 I HN 0.284 nan 8.210 nan 0.000 0.408 4085 S N 0.965 116.550 115.700 -0.191 0.000 2.370 4085 S HA -0.180 4.289 4.470 -0.002 0.000 0.226 4085 S C 2.215 176.717 174.600 -0.164 0.000 1.033 4085 S CA 1.503 59.616 58.200 -0.145 0.000 1.011 4085 S CB -0.353 62.783 63.200 -0.108 0.000 0.852 4085 S HN 0.577 nan 8.310 nan 0.000 0.457 4086 A N 0.407 123.086 122.820 -0.234 0.000 1.933 4086 A HA 0.027 4.346 4.320 -0.002 0.000 0.218 4086 A C 1.660 179.044 177.584 -0.332 0.000 1.175 4086 A CA 1.140 53.030 52.037 -0.245 0.000 0.628 4086 A CB -0.734 18.136 19.000 -0.217 0.000 0.814 4086 A HN 0.509 nan 8.150 nan 0.000 0.444 4087 F N 0.236 120.024 119.950 -0.270 0.000 2.811 4087 F HA 0.026 4.552 4.527 -0.002 0.000 0.301 4087 F C 2.201 177.830 175.800 -0.285 0.000 1.151 4087 F CA 0.623 58.459 58.000 -0.273 0.000 1.412 4087 F CB 0.016 38.819 39.000 -0.328 0.000 1.113 4087 F HN 0.322 nan 8.300 nan 0.000 0.579 4088 Q N -0.011 119.704 119.800 -0.143 0.000 2.472 4088 Q HA -0.006 4.333 4.340 -0.002 0.000 0.208 4088 Q C 0.372 176.291 176.000 -0.135 0.000 0.958 4088 Q CA 0.612 56.322 55.803 -0.156 0.000 0.932 4088 Q CB 0.193 28.847 28.738 -0.139 0.000 1.007 4088 Q HN 0.332 nan 8.270 nan 0.000 0.508 4089 K N 1.377 121.688 120.400 -0.147 0.000 2.106 4089 K HA 0.349 4.668 4.320 -0.002 0.000 0.246 4089 K C -2.405 174.113 176.600 -0.136 0.000 0.987 4089 K CA -2.012 54.196 56.287 -0.132 0.000 0.904 4089 K CB 0.638 33.057 32.500 -0.135 0.000 1.071 4089 K HN -0.129 nan 8.250 nan 0.000 0.453 4090 P HA 0.001 nan 4.420 nan 0.000 0.274 4090 P C -0.774 176.455 177.300 -0.119 0.000 1.246 4090 P CA 0.055 63.090 63.100 -0.108 0.000 0.795 4090 P CB 0.329 31.980 31.700 -0.083 0.000 1.006 4091 D N -0.255 120.078 120.400 -0.111 0.000 2.800 4091 D HA -0.119 4.520 4.640 -0.002 0.000 0.232 4091 D C 0.552 176.776 176.300 -0.126 0.000 1.137 4091 D CA 0.619 54.558 54.000 -0.101 0.000 0.718 4091 D CB -0.832 39.919 40.800 -0.081 0.000 1.084 4091 D HN 0.447 nan 8.370 nan 0.000 0.432 4092 Q N -0.898 118.806 119.800 -0.159 0.000 2.356 4092 Q HA 0.279 4.617 4.340 -0.002 0.000 0.205 4092 Q C 1.859 177.823 176.000 -0.060 0.000 0.901 4092 Q CA 1.116 56.771 55.803 -0.246 0.000 0.938 4092 Q CB 1.128 29.515 28.738 -0.586 0.000 1.081 4092 Q HN 0.603 nan 8.270 nan 0.000 0.517 4093 G N 1.524 110.305 108.800 -0.031 0.000 2.184 4093 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.206 4093 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.206 4093 G C 0.299 175.150 174.900 -0.081 0.000 0.995 4093 G CA 0.215 45.308 45.100 -0.011 0.000 0.651 4093 G HN 0.380 nan 8.290 nan 0.000 0.511 4094 I N -2.100 118.380 120.570 -0.150 0.000 2.924 4094 I HA 0.791 4.960 4.170 -0.002 0.000 0.316 4094 I C 1.603 177.585 176.117 -0.225 0.000 1.014 4094 I CA -0.999 60.082 61.300 -0.365 0.000 1.106 4094 I CB 1.586 39.193 38.000 -0.656 0.000 1.311 4094 I HN -0.064 nan 8.210 nan 0.000 0.502 4095 V N 2.332 122.109 119.914 -0.229 0.000 2.515 4095 V HA 0.060 4.179 4.120 -0.002 0.000 0.250 4095 V C 0.464 176.163 176.094 -0.659 0.000 1.058 4095 V CA 1.716 63.717 62.300 -0.498 0.000 1.064 4095 V CB -0.085 31.202 31.823 -0.894 0.000 0.675 4095 V HN 0.657 nan 8.190 nan 0.000 0.461 4096 I N -1.072 119.204 120.570 -0.490 0.000 2.841 4096 I HA 0.531 4.700 4.170 -0.002 0.000 0.298 4096 I C -2.790 173.202 176.117 -0.208 0.000 1.304 4096 I CA -2.565 58.495 61.300 -0.400 0.000 1.019 4096 I CB 2.131 39.853 38.000 -0.464 0.000 1.282 4096 I HN -0.102 nan 8.210 nan 0.000 0.432 4097 P HA 0.261 nan 4.420 nan 0.000 0.269 4097 P C -0.877 176.332 177.300 -0.152 0.000 1.209 4097 P CA -0.167 62.851 63.100 -0.137 0.000 0.776 4097 P CB 0.321 31.947 31.700 -0.124 0.000 0.876 4098 L N 2.768 123.843 121.223 -0.246 0.000 2.513 4098 L HA 0.018 4.357 4.340 -0.002 0.000 0.272 4098 L C 1.376 178.095 176.870 -0.253 0.000 1.187 4098 L CA 0.736 55.314 54.840 -0.436 0.000 0.895 4098 L CB -0.252 41.202 42.059 -1.008 0.000 1.147 4098 L HN 0.532 nan 8.230 nan 0.000 0.483 4099 Q N 2.092 121.841 119.800 -0.084 0.000 2.445 4099 Q HA 0.176 4.515 4.340 -0.002 0.000 0.257 4099 Q C -0.844 174.834 176.000 -0.537 0.000 0.806 4099 Q CA 0.135 55.701 55.803 -0.394 0.000 0.987 4099 Q CB 1.004 29.346 28.738 -0.658 0.000 1.248 4099 Q HN 0.559 nan 8.270 nan 0.000 0.542 4100 Y N 2.188 122.680 120.300 0.319 0.000 2.488 4100 Y HA 0.357 4.906 4.550 -0.002 0.000 0.330 4100 Y C -2.404 173.440 175.900 -0.093 0.000 1.013 4100 Y CA -2.620 55.556 58.100 0.127 0.000 1.304 4100 Y CB 1.323 39.833 38.460 0.083 0.000 1.098 4100 Y HN -0.020 nan 8.280 nan 0.000 0.498 4101 P HA 0.046 nan 4.420 nan 0.000 0.271 4101 P C -0.283 176.864 177.300 -0.256 0.000 1.220 4101 P CA -0.002 62.732 63.100 -0.611 0.000 0.768 4101 P CB 1.808 33.314 31.700 -0.323 0.000 0.848 4102 V N 4.923 124.681 119.914 -0.260 0.000 2.372 4102 V HA 0.073 4.192 4.120 -0.002 0.000 0.261 4102 V C 1.405 177.547 176.094 0.079 0.000 1.055 4102 V CA 0.465 62.725 62.300 -0.068 0.000 0.930 4102 V CB -0.066 31.721 31.823 -0.061 0.000 1.031 4102 V HN 0.562 nan 8.190 nan 0.000 0.479 4103 E N 3.942 124.180 120.200 0.063 0.000 2.460 4103 E HA 0.153 4.502 4.350 -0.002 0.000 0.200 4103 E C 0.446 177.161 176.600 0.192 0.000 1.011 4103 E CA 0.110 56.582 56.400 0.120 0.000 0.912 4103 E CB 0.613 30.328 29.700 0.024 0.000 0.953 4103 E HN 0.833 nan 8.360 nan 0.000 0.494 4104 K N 0.000 120.447 120.400 0.078 0.000 2.780 4104 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 4104 K CA 0.000 56.300 56.287 0.023 0.000 0.838 4104 K CB 0.000 32.515 32.500 0.025 0.000 1.064 4104 K HN 0.000 nan 8.250 nan 0.000 0.543