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 3kt2_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRDLL TQIGMTLNFX 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 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 PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRDLL TQIGMTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.209 177.300 -0.152 0.000 1.155 1 P CA 0.000 62.929 63.100 -0.285 0.000 0.800 1 P CB 0.000 31.477 31.700 -0.372 0.000 0.726 2 Q N 0.699 120.479 119.800 -0.035 0.000 2.235 2 Q HA 0.672 4.998 4.340 -0.024 0.000 0.256 2 Q C -1.387 174.658 176.000 0.074 0.000 0.951 2 Q CA -0.767 55.058 55.803 0.037 0.000 0.890 2 Q CB 1.824 30.584 28.738 0.035 0.000 1.279 2 Q HN 0.309 nan 8.270 nan 0.000 0.444 3 V N 2.995 122.971 119.914 0.104 0.000 2.525 3 V HA 0.329 4.434 4.120 -0.024 0.000 0.299 3 V C 0.046 176.194 176.094 0.090 0.000 1.034 3 V CA -0.738 61.627 62.300 0.108 0.000 0.863 3 V CB 1.513 33.414 31.823 0.131 0.000 0.999 3 V HN 1.032 nan 8.190 nan 0.000 0.423 4 T N 2.328 116.952 114.554 0.117 0.000 2.810 4 T HA 0.648 4.984 4.350 -0.024 0.000 0.277 4 T C 0.347 175.078 174.700 0.053 0.000 0.973 4 T CA -0.484 61.688 62.100 0.120 0.000 0.949 4 T CB 1.167 70.219 68.868 0.306 0.000 1.075 4 T HN 0.377 nan 8.240 nan 0.000 0.537 5 L N -0.650 120.503 121.223 -0.117 0.000 3.168 5 L HA 0.338 4.664 4.340 -0.024 0.000 0.277 5 L C 0.845 177.573 176.870 -0.236 0.000 1.245 5 L CA -0.536 54.197 54.840 -0.178 0.000 1.035 5 L CB -0.089 41.832 42.059 -0.231 0.000 1.399 5 L HN 0.742 nan 8.230 nan 0.000 0.580 6 W N 1.059 122.358 121.300 -0.002 0.000 2.465 6 W HA -0.046 4.600 4.660 -0.023 0.000 0.268 6 W C 1.358 177.876 176.519 -0.002 0.000 1.242 6 W CA 0.165 57.509 57.345 -0.002 0.000 1.248 6 W CB 0.068 29.529 29.460 0.002 0.000 1.118 6 W HN 0.254 nan 8.180 nan 0.000 0.587 7 Q N -0.187 119.718 119.800 0.176 0.000 2.458 7 Q HA 0.478 4.804 4.340 -0.024 0.000 0.282 7 Q C -0.389 175.637 176.000 0.043 0.000 1.106 7 Q CA -1.172 54.691 55.803 0.099 0.000 0.814 7 Q CB 1.154 29.951 28.738 0.099 0.000 1.425 7 Q HN -0.024 nan 8.270 nan 0.000 0.437 8 R N 1.400 121.914 120.500 0.022 0.000 2.538 8 R HA 0.106 4.431 4.340 -0.024 0.000 0.282 8 R C -1.963 174.340 176.300 0.004 0.000 1.009 8 R CA -0.980 55.119 56.100 -0.002 0.000 1.063 8 R CB -0.090 30.205 30.300 -0.007 0.000 0.945 8 R HN 0.420 nan 8.270 nan 0.000 0.414 9 P HA 0.083 nan 4.420 nan 0.000 0.252 9 P C -0.665 176.625 177.300 -0.017 0.000 1.727 9 P CA 0.193 63.290 63.100 -0.005 0.000 1.134 9 P CB 0.180 31.865 31.700 -0.026 0.000 1.876 10 L N 3.282 124.505 121.223 0.000 0.000 2.379 10 L HA 0.627 4.953 4.340 -0.024 0.000 0.269 10 L C 0.804 177.678 176.870 0.007 0.000 1.084 10 L CA -0.926 53.910 54.840 -0.007 0.000 0.802 10 L CB 1.575 43.635 42.059 0.001 0.000 1.175 10 L HN 0.128 nan 8.230 nan 0.000 0.448 11 V N -1.703 118.207 119.914 -0.007 0.000 3.114 11 V HA 0.573 4.679 4.120 -0.024 0.000 0.308 11 V C -0.323 175.777 176.094 0.010 0.000 1.168 11 V CA -0.634 61.675 62.300 0.015 0.000 1.015 11 V CB 1.812 33.630 31.823 -0.009 0.000 1.050 11 V HN 0.655 nan 8.190 nan 0.000 0.433 12 T N 4.544 119.116 114.554 0.030 0.000 2.806 12 T HA 0.707 5.043 4.350 -0.024 0.000 0.290 12 T C -0.026 174.686 174.700 0.020 0.000 0.966 12 T CA 0.010 62.123 62.100 0.021 0.000 1.060 12 T CB 0.588 69.473 68.868 0.028 0.000 0.927 12 T HN 0.957 nan 8.240 nan 0.000 0.485 13 I N -0.190 120.383 120.570 0.004 0.000 2.892 13 I HA 0.750 4.906 4.170 -0.024 0.000 0.306 13 I C -0.747 175.369 176.117 -0.001 0.000 1.078 13 I CA -1.254 60.047 61.300 0.001 0.000 1.032 13 I CB 2.312 40.301 38.000 -0.017 0.000 1.229 13 I HN 0.373 nan 8.210 nan 0.000 0.435 14 K N 5.545 125.945 120.400 0.001 0.000 2.413 14 K HA 0.691 4.996 4.320 -0.024 0.000 0.257 14 K C -1.809 174.784 176.600 -0.013 0.000 0.946 14 K CA -0.683 55.600 56.287 -0.005 0.000 0.823 14 K CB 2.135 34.635 32.500 0.001 0.000 1.109 14 K HN 0.831 nan 8.250 nan 0.000 0.427 15 I N 2.367 122.922 120.570 -0.025 0.000 2.692 15 I HA 0.356 4.512 4.170 -0.024 0.000 0.293 15 I C 0.297 176.385 176.117 -0.049 0.000 1.200 15 I CA 0.022 61.300 61.300 -0.037 0.000 1.036 15 I CB 1.857 39.828 38.000 -0.048 0.000 1.258 15 I HN 0.866 nan 8.210 nan 0.000 0.421 16 G N 4.579 113.347 108.800 -0.053 0.000 2.283 16 G HA2 -0.135 3.810 3.960 -0.024 0.000 0.280 16 G HA3 -0.135 3.810 3.960 -0.024 0.000 0.280 16 G C 1.054 175.930 174.900 -0.041 0.000 1.029 16 G CA 0.577 45.641 45.100 -0.060 0.000 0.840 16 G HN 2.167 nan 8.290 nan 0.000 0.505 17 G N -2.233 106.551 108.800 -0.027 0.000 2.162 17 G HA2 -0.216 3.729 3.960 -0.024 0.000 0.260 17 G HA3 -0.216 3.729 3.960 -0.024 0.000 0.260 17 G C 0.172 175.061 174.900 -0.019 0.000 0.976 17 G CA 1.286 46.374 45.100 -0.019 0.000 0.655 17 G HN 1.230 nan 8.290 nan 0.000 0.533 18 Q N -0.826 118.959 119.800 -0.025 0.000 2.348 18 Q HA 0.767 5.093 4.340 -0.024 0.000 0.271 18 Q C 0.009 175.997 176.000 -0.020 0.000 1.067 18 Q CA -0.896 54.893 55.803 -0.023 0.000 0.839 18 Q CB 1.975 30.694 28.738 -0.032 0.000 1.354 18 Q HN 0.302 nan 8.270 nan 0.000 0.447 19 L N 1.468 122.682 121.223 -0.015 0.000 2.309 19 L HA 0.616 4.942 4.340 -0.024 0.000 0.282 19 L C -0.363 176.498 176.870 -0.014 0.000 1.036 19 L CA -0.539 54.294 54.840 -0.011 0.000 0.806 19 L CB 0.963 43.018 42.059 -0.005 0.000 1.220 19 L HN 0.442 nan 8.230 nan 0.000 0.429 20 K N 1.913 122.304 120.400 -0.014 0.000 2.536 20 K HA 0.460 4.766 4.320 -0.024 0.000 0.269 20 K C -1.290 175.302 176.600 -0.014 0.000 0.965 20 K CA -0.918 55.359 56.287 -0.017 0.000 0.860 20 K CB 2.868 35.353 32.500 -0.026 0.000 1.423 20 K HN 0.467 nan 8.250 nan 0.000 0.438 21 E N 0.707 120.898 120.200 -0.015 0.000 2.191 21 E HA 0.604 4.940 4.350 -0.024 0.000 0.278 21 E C -1.308 175.278 176.600 -0.024 0.000 0.972 21 E CA -0.609 55.783 56.400 -0.014 0.000 0.804 21 E CB 1.946 31.641 29.700 -0.009 0.000 1.110 21 E HN 0.602 nan 8.360 nan 0.000 0.394 22 A N 2.790 125.592 122.820 -0.030 0.000 2.556 22 A HA 0.508 4.814 4.320 -0.024 0.000 0.294 22 A C -1.659 175.895 177.584 -0.051 0.000 1.091 22 A CA -0.720 51.291 52.037 -0.043 0.000 0.704 22 A CB 1.242 20.211 19.000 -0.051 0.000 1.300 22 A HN 0.467 nan 8.150 nan 0.000 0.406 23 L N 1.649 122.837 121.223 -0.057 0.000 2.264 23 L HA 0.505 4.831 4.340 -0.024 0.000 0.289 23 L C -0.608 176.209 176.870 -0.088 0.000 1.044 23 L CA -0.238 54.564 54.840 -0.064 0.000 0.807 23 L CB 0.508 42.533 42.059 -0.057 0.000 1.192 23 L HN 0.583 nan 8.230 nan 0.000 0.425 24 L N 5.240 126.401 121.223 -0.104 0.000 2.530 24 L HA 0.190 4.515 4.340 -0.024 0.000 0.273 24 L C -0.276 176.525 176.870 -0.115 0.000 1.141 24 L CA 0.193 54.949 54.840 -0.140 0.000 0.905 24 L CB 0.002 41.957 42.059 -0.174 0.000 1.202 24 L HN 0.608 nan 8.230 nan 0.000 0.473 25 D N 2.088 122.420 120.400 -0.114 0.000 2.408 25 D HA 0.090 4.716 4.640 -0.024 0.000 0.261 25 D C 1.208 177.450 176.300 -0.097 0.000 1.190 25 D CA -0.389 53.554 54.000 -0.096 0.000 0.910 25 D CB 1.308 42.058 40.800 -0.083 0.000 1.097 25 D HN 0.568 nan 8.370 nan 0.000 0.522 26 T N -0.404 114.093 114.554 -0.096 0.000 3.007 26 T HA -0.003 4.333 4.350 -0.024 0.000 0.270 26 T C 1.670 176.324 174.700 -0.076 0.000 1.107 26 T CA 0.756 62.802 62.100 -0.090 0.000 1.118 26 T CB 0.048 68.867 68.868 -0.083 0.000 0.889 26 T HN 0.288 nan 8.240 nan 0.000 0.506 27 G N 0.503 109.259 108.800 -0.073 0.000 2.985 27 G HA2 0.512 4.458 3.960 -0.024 0.000 0.209 27 G HA3 0.512 4.458 3.960 -0.024 0.000 0.209 27 G C 0.387 175.254 174.900 -0.056 0.000 1.165 27 G CA 0.013 45.075 45.100 -0.062 0.000 0.776 27 G HN 0.816 nan 8.290 nan 0.000 0.541 28 A N 0.302 123.085 122.820 -0.061 0.000 2.288 28 A HA 0.553 4.859 4.320 -0.024 0.000 0.320 28 A C 0.578 178.131 177.584 -0.053 0.000 1.217 28 A CA -0.496 51.509 52.037 -0.054 0.000 0.840 28 A CB 1.009 19.973 19.000 -0.059 0.000 1.179 28 A HN 0.020 nan 8.150 nan 0.000 0.504 29 D N 0.840 121.217 120.400 -0.038 0.000 2.117 29 D HA -0.037 4.589 4.640 -0.024 0.000 0.198 29 D C -0.085 176.194 176.300 -0.035 0.000 0.982 29 D CA 1.587 55.567 54.000 -0.032 0.000 0.828 29 D CB 0.250 41.041 40.800 -0.016 0.000 0.967 29 D HN 0.629 nan 8.370 nan 0.000 0.464 30 D N -0.505 119.877 120.400 -0.031 0.000 2.433 30 D HA 0.235 4.861 4.640 -0.024 0.000 0.236 30 D C -0.362 175.918 176.300 -0.033 0.000 1.026 30 D CA -0.318 53.667 54.000 -0.025 0.000 0.884 30 D CB 1.729 42.524 40.800 -0.008 0.000 1.384 30 D HN -0.252 nan 8.370 nan 0.000 0.477 31 T N 0.678 115.214 114.554 -0.030 0.000 2.817 31 T HA 0.424 4.760 4.350 -0.024 0.000 0.293 31 T C -0.025 174.663 174.700 -0.020 0.000 0.964 31 T CA -0.380 61.699 62.100 -0.035 0.000 1.085 31 T CB 0.745 69.590 68.868 -0.038 0.000 0.921 31 T HN 0.059 nan 8.240 nan 0.000 0.502 32 V N 5.294 125.191 119.914 -0.028 0.000 2.623 32 V HA 0.504 4.609 4.120 -0.024 0.000 0.304 32 V C -0.442 175.634 176.094 -0.030 0.000 1.054 32 V CA -0.902 61.385 62.300 -0.021 0.000 0.882 32 V CB 1.606 33.415 31.823 -0.023 0.000 1.002 32 V HN 0.720 nan 8.190 nan 0.000 0.424 33 L N 2.687 123.893 121.223 -0.028 0.000 2.342 33 L HA 0.610 4.936 4.340 -0.024 0.000 0.271 33 L C 0.456 177.303 176.870 -0.038 0.000 1.008 33 L CA -0.782 54.036 54.840 -0.037 0.000 0.818 33 L CB 2.127 44.159 42.059 -0.045 0.000 1.296 33 L HN 0.608 nan 8.230 nan 0.000 0.427 34 E N 0.679 120.855 120.200 -0.040 0.000 2.442 34 E HA -0.049 4.286 4.350 -0.024 0.000 0.260 34 E C -0.377 176.196 176.600 -0.045 0.000 1.148 34 E CA -0.189 56.187 56.400 -0.039 0.000 0.976 34 E CB 0.485 30.165 29.700 -0.035 0.000 0.967 34 E HN 0.359 nan 8.360 nan 0.000 0.454 35 E N 1.827 122.000 120.200 -0.044 0.000 2.608 35 E HA -0.043 4.293 4.350 -0.024 0.000 0.259 35 E C -0.632 175.936 176.600 -0.053 0.000 0.951 35 E CA 0.894 57.264 56.400 -0.051 0.000 0.945 35 E CB 0.079 29.752 29.700 -0.046 0.000 0.916 35 E HN 0.426 nan 8.360 nan 0.000 0.477 36 M N 1.273 120.832 119.600 -0.068 0.000 2.732 36 M HA 0.369 4.834 4.480 -0.024 0.000 0.272 36 M C -0.948 175.294 176.300 -0.096 0.000 1.203 36 M CA -0.924 54.331 55.300 -0.075 0.000 0.841 36 M CB 1.674 34.224 32.600 -0.084 0.000 1.685 36 M HN 0.200 nan 8.290 nan 0.000 0.492 37 S N 1.584 117.234 115.700 -0.084 0.000 2.465 37 S HA 0.708 5.164 4.470 -0.024 0.000 0.279 37 S C -0.996 173.518 174.600 -0.142 0.000 1.201 37 S CA -0.530 57.621 58.200 -0.081 0.000 1.053 37 S CB -0.154 63.022 63.200 -0.040 0.000 0.953 37 S HN 0.591 nan 8.310 nan 0.000 0.488 38 L N 5.314 126.403 121.223 -0.224 0.000 2.354 38 L HA 0.578 4.904 4.340 -0.024 0.000 0.264 38 L C -2.222 174.563 176.870 -0.142 0.000 1.008 38 L CA -2.416 52.231 54.840 -0.322 0.000 0.819 38 L CB 2.046 43.623 42.059 -0.803 0.000 1.339 38 L HN 0.485 nan 8.230 nan 0.000 0.420 39 P HA 0.455 nan 4.420 nan 0.000 0.276 39 P C 0.056 177.455 177.300 0.165 0.000 1.235 39 P CA 0.183 63.313 63.100 0.050 0.000 0.772 39 P CB 1.088 32.805 31.700 0.028 0.000 0.871 40 G N 1.445 110.375 108.800 0.218 0.000 2.526 40 G HA2 -0.130 3.816 3.960 -0.024 0.000 0.250 40 G HA3 -0.130 3.816 3.960 -0.024 0.000 0.250 40 G C -0.911 174.169 174.900 0.299 0.000 1.289 40 G CA -0.922 44.314 45.100 0.228 0.000 0.947 40 G HN 0.732 nan 8.290 nan 0.000 0.517 41 R N 0.137 120.734 120.500 0.162 0.000 2.531 41 R HA 0.569 4.894 4.340 -0.024 0.000 0.273 41 R C 0.237 176.540 176.300 0.004 0.000 1.070 41 R CA -0.037 56.067 56.100 0.007 0.000 1.112 41 R CB 0.393 30.657 30.300 -0.061 0.000 1.049 41 R HN 0.839 nan 8.270 nan 0.000 0.508 42 W N 1.575 122.732 121.300 -0.240 0.000 3.047 42 W HA 0.494 5.150 4.660 -0.007 0.000 0.341 42 W C -1.643 174.727 176.519 -0.249 0.000 1.225 42 W CA -1.068 56.010 57.345 -0.445 0.000 1.150 42 W CB 0.739 29.616 29.460 -0.973 0.000 1.470 42 W HN 0.341 nan 8.180 nan 0.000 0.578 43 K N 2.139 122.641 120.400 0.170 0.000 2.378 43 K HA 0.408 4.714 4.320 -0.024 0.000 0.252 43 K C -2.500 174.316 176.600 0.360 0.000 0.931 43 K CA -1.763 54.594 56.287 0.117 0.000 0.794 43 K CB 2.788 35.301 32.500 0.021 0.000 1.181 43 K HN 0.004 nan 8.250 nan 0.000 0.425 44 P HA 0.070 nan 4.420 nan 0.000 0.271 44 P C -1.192 176.191 177.300 0.139 0.000 1.216 44 P CA -0.107 63.186 63.100 0.321 0.000 0.776 44 P CB 0.916 32.781 31.700 0.275 0.000 0.881 45 K N 2.517 122.973 120.400 0.093 0.000 2.546 45 K HA 0.495 4.801 4.320 -0.024 0.000 0.264 45 K C -1.284 175.343 176.600 0.045 0.000 0.937 45 K CA -0.725 55.594 56.287 0.053 0.000 0.833 45 K CB 1.769 34.296 32.500 0.045 0.000 1.378 45 K HN 0.382 nan 8.250 nan 0.000 0.432 46 M N 5.205 124.823 119.600 0.029 0.000 2.294 46 M HA 0.479 4.944 4.480 -0.024 0.000 0.335 46 M C -0.464 175.861 176.300 0.042 0.000 1.079 46 M CA -0.913 54.413 55.300 0.044 0.000 0.982 46 M CB 1.425 34.016 32.600 -0.016 0.000 1.651 46 M HN 0.527 nan 8.290 nan 0.000 0.437 47 I N -0.539 120.078 120.570 0.077 0.000 2.689 47 I HA 1.007 5.163 4.170 -0.024 0.000 0.299 47 I C -0.192 175.986 176.117 0.102 0.000 1.059 47 I CA -0.789 60.547 61.300 0.062 0.000 1.055 47 I CB 2.063 40.085 38.000 0.036 0.000 1.243 47 I HN 0.640 nan 8.210 nan 0.000 0.425 48 G N 1.731 110.577 108.800 0.076 0.000 2.489 48 G HA2 0.846 4.791 3.960 -0.024 0.000 0.327 48 G HA3 0.846 4.791 3.960 -0.024 0.000 0.327 48 G C -0.635 174.289 174.900 0.041 0.000 1.189 48 G CA -0.583 44.573 45.100 0.093 0.000 0.962 48 G HN 1.177 nan 8.290 nan 0.000 0.486 49 G N -1.204 107.613 108.800 0.029 0.000 2.490 49 G HA2 0.409 4.355 3.960 -0.024 0.000 0.308 49 G HA3 0.409 4.355 3.960 -0.024 0.000 0.308 49 G C -0.921 173.967 174.900 -0.020 0.000 1.286 49 G CA -0.992 44.103 45.100 -0.008 0.000 0.825 49 G HN 0.684 nan 8.290 nan 0.000 0.479 50 I N 1.629 122.172 120.570 -0.045 0.000 2.741 50 I HA 0.264 4.420 4.170 -0.024 0.000 0.288 50 I C 1.612 177.685 176.117 -0.072 0.000 1.192 50 I CA 2.243 63.509 61.300 -0.056 0.000 1.426 50 I CB 0.691 38.644 38.000 -0.078 0.000 1.367 50 I HN 1.417 nan 8.210 nan 0.000 0.563 51 G N 3.696 112.466 108.800 -0.051 0.000 2.234 51 G HA2 -0.074 3.871 3.960 -0.024 0.000 0.235 51 G HA3 -0.074 3.871 3.960 -0.024 0.000 0.235 51 G C 0.510 175.373 174.900 -0.062 0.000 0.997 51 G CA -0.188 44.880 45.100 -0.054 0.000 0.623 51 G HN 1.510 nan 8.290 nan 0.000 0.514 52 G N -0.837 107.940 108.800 -0.039 0.000 2.295 52 G HA2 0.498 4.444 3.960 -0.024 0.000 0.195 52 G HA3 0.498 4.444 3.960 -0.024 0.000 0.195 52 G C -0.210 174.702 174.900 0.020 0.000 1.269 52 G CA 0.081 45.169 45.100 -0.020 0.000 1.170 52 G HN 1.831 nan 8.290 nan 0.000 0.511 53 F N 0.416 120.360 119.950 -0.010 0.000 2.556 53 F HA 0.904 5.417 4.527 -0.023 0.000 0.327 53 F C 0.197 175.990 175.800 -0.011 0.000 1.059 53 F CA -1.313 56.680 58.000 -0.012 0.000 0.953 53 F CB 1.449 40.445 39.000 -0.007 0.000 1.227 53 F HN 0.826 nan 8.300 nan 0.000 0.478 54 I N -0.800 119.878 120.570 0.180 0.000 2.828 54 I HA 0.608 4.764 4.170 -0.024 0.000 0.302 54 I C -1.335 174.880 176.117 0.163 0.000 1.101 54 I CA -1.313 60.045 61.300 0.098 0.000 1.031 54 I CB 2.489 40.494 38.000 0.009 0.000 1.231 54 I HN 0.592 nan 8.210 nan 0.000 0.427 55 K N 3.900 124.374 120.400 0.123 0.000 2.234 55 K HA 0.624 4.930 4.320 -0.024 0.000 0.282 55 K C -0.594 176.017 176.600 0.019 0.000 1.039 55 K CA -0.670 55.669 56.287 0.087 0.000 0.928 55 K CB 1.960 34.512 32.500 0.087 0.000 1.039 55 K HN 0.591 nan 8.250 nan 0.000 0.470 56 V N -0.192 119.724 119.914 0.004 0.000 3.040 56 V HA 0.559 4.665 4.120 -0.024 0.000 0.312 56 V C -0.738 175.300 176.094 -0.094 0.000 1.115 56 V CA -1.349 60.924 62.300 -0.044 0.000 0.998 56 V CB 1.869 33.685 31.823 -0.012 0.000 1.042 56 V HN 0.677 nan 8.190 nan 0.000 0.433 57 R N 2.036 122.410 120.500 -0.208 0.000 2.254 57 R HA 0.458 4.784 4.340 -0.024 0.000 0.318 57 R C -0.496 175.727 176.300 -0.129 0.000 1.031 57 R CA -0.407 55.486 56.100 -0.345 0.000 0.905 57 R CB 1.476 31.209 30.300 -0.944 0.000 1.050 57 R HN 0.897 nan 8.270 nan 0.000 0.456 58 Q N 3.529 123.307 119.800 -0.035 0.000 2.331 58 Q HA 0.179 4.505 4.340 -0.024 0.000 0.257 58 Q C -1.413 174.555 176.000 -0.053 0.000 0.957 58 Q CA -0.458 55.356 55.803 0.018 0.000 0.923 58 Q CB 0.673 29.441 28.738 0.050 0.000 1.212 58 Q HN 0.509 nan 8.270 nan 0.000 0.443 59 Y N 2.426 122.787 120.300 0.102 0.000 2.341 59 Y HA 0.318 4.858 4.550 -0.017 0.000 0.337 59 Y C -0.155 175.786 175.900 0.069 0.000 1.014 59 Y CA -0.702 57.462 58.100 0.107 0.000 1.111 59 Y CB 1.386 39.894 38.460 0.079 0.000 1.194 59 Y HN 0.594 nan 8.280 nan 0.000 0.462 60 D N 1.742 122.260 120.400 0.197 0.000 2.268 60 D HA 0.213 4.839 4.640 -0.024 0.000 0.249 60 D C -0.367 176.002 176.300 0.114 0.000 1.008 60 D CA -0.456 53.618 54.000 0.123 0.000 0.939 60 D CB 1.279 42.127 40.800 0.081 0.000 1.170 60 D HN 0.582 nan 8.370 nan 0.000 0.468 61 Q N -0.266 119.582 119.800 0.080 0.000 2.453 61 Q HA -0.166 4.160 4.340 -0.024 0.000 0.294 61 Q C -0.446 175.591 176.000 0.062 0.000 1.295 61 Q CA 0.420 56.262 55.803 0.064 0.000 0.853 61 Q CB -0.938 27.835 28.738 0.058 0.000 1.193 61 Q HN 0.393 nan 8.270 nan 0.000 0.461 62 I N 1.361 121.967 120.570 0.061 0.000 2.342 62 I HA 0.187 4.343 4.170 -0.024 0.000 0.291 62 I C 0.426 176.554 176.117 0.020 0.000 1.010 62 I CA -0.786 60.536 61.300 0.036 0.000 1.308 62 I CB 0.988 39.003 38.000 0.025 0.000 1.400 62 I HN 0.197 nan 8.210 nan 0.000 0.488 63 L N 8.671 129.901 121.223 0.012 0.000 2.360 63 L HA 0.426 4.752 4.340 -0.024 0.000 0.276 63 L C -0.503 176.368 176.870 0.001 0.000 1.121 63 L CA 0.494 55.340 54.840 0.011 0.000 0.845 63 L CB 0.532 42.598 42.059 0.011 0.000 1.143 63 L HN 0.522 nan 8.230 nan 0.000 0.452 64 I N 4.269 124.842 120.570 0.005 0.000 2.533 64 I HA 0.398 4.554 4.170 -0.024 0.000 0.290 64 I C -0.935 175.191 176.117 0.015 0.000 1.056 64 I CA -0.416 60.884 61.300 -0.000 0.000 1.057 64 I CB 1.551 39.544 38.000 -0.011 0.000 1.240 64 I HN 0.671 nan 8.210 nan 0.000 0.423 65 E N 7.870 128.080 120.200 0.018 0.000 2.114 65 E HA 0.469 4.805 4.350 -0.024 0.000 0.266 65 E C -1.199 175.429 176.600 0.046 0.000 0.896 65 E CA -0.501 55.923 56.400 0.040 0.000 0.750 65 E CB 1.865 31.585 29.700 0.033 0.000 1.121 65 E HN 0.466 nan 8.360 nan 0.000 0.413 66 I N 3.398 124.013 120.570 0.074 0.000 2.382 66 I HA 0.186 4.342 4.170 -0.024 0.000 0.285 66 I C 0.473 176.692 176.117 0.169 0.000 1.007 66 I CA -0.501 60.831 61.300 0.053 0.000 1.142 66 I CB 0.959 38.937 38.000 -0.036 0.000 1.289 66 I HN 0.773 nan 8.210 nan 0.000 0.453 67 C N 4.082 123.486 119.300 0.173 0.000 0.168 67 C HA -0.254 4.192 4.460 -0.024 0.000 0.017 67 C C 2.248 177.383 174.990 0.242 0.000 0.171 67 C CA 1.058 60.244 59.018 0.279 0.000 0.499 67 C CB -1.251 26.818 27.740 0.548 0.000 3.212 67 C HN 1.063 nan 8.230 nan 0.000 1.118 68 G N 1.633 110.595 108.800 0.270 0.000 2.920 68 G HA2 0.210 4.156 3.960 -0.024 0.000 0.208 68 G HA3 0.210 4.156 3.960 -0.024 0.000 0.208 68 G C 0.274 175.086 174.900 -0.147 0.000 1.159 68 G CA 0.623 45.701 45.100 -0.038 0.000 0.784 68 G HN 0.845 nan 8.290 nan 0.000 0.535 69 H N 0.353 119.478 119.070 0.093 0.000 2.492 69 H HA 0.364 4.906 4.556 -0.024 0.000 0.345 69 H C -0.462 174.894 175.328 0.047 0.000 1.136 69 H CA -0.630 55.465 56.048 0.079 0.000 1.202 69 H CB 1.837 31.672 29.762 0.122 0.000 1.524 69 H HN 0.030 nan 8.280 nan 0.000 0.506 70 K N 1.271 121.753 120.400 0.136 0.000 2.110 70 K HA 0.717 5.023 4.320 -0.024 0.000 0.263 70 K C -0.647 175.998 176.600 0.075 0.000 0.975 70 K CA -0.728 55.608 56.287 0.081 0.000 0.895 70 K CB 1.860 34.391 32.500 0.051 0.000 1.060 70 K HN 0.659 nan 8.250 nan 0.000 0.448 71 A N 2.415 125.263 122.820 0.047 0.000 2.594 71 A HA 0.649 4.955 4.320 -0.024 0.000 0.295 71 A C -1.364 176.236 177.584 0.026 0.000 1.071 71 A CA -0.762 51.295 52.037 0.033 0.000 0.685 71 A CB 1.135 20.142 19.000 0.012 0.000 1.285 71 A HN 0.633 nan 8.150 nan 0.000 0.405 72 I N 1.077 121.664 120.570 0.028 0.000 2.498 72 I HA 0.699 4.855 4.170 -0.024 0.000 0.290 72 I C 0.516 176.651 176.117 0.030 0.000 1.032 72 I CA -0.238 61.080 61.300 0.029 0.000 1.073 72 I CB 2.193 40.213 38.000 0.034 0.000 1.251 72 I HN 1.026 nan 8.210 nan 0.000 0.426 73 G N 3.434 112.253 108.800 0.030 0.000 2.490 73 G HA2 0.331 4.276 3.960 -0.024 0.000 0.308 73 G HA3 0.331 4.276 3.960 -0.024 0.000 0.308 73 G C -1.325 173.601 174.900 0.045 0.000 1.286 73 G CA -0.388 44.733 45.100 0.033 0.000 0.825 73 G HN 0.340 nan 8.290 nan 0.000 0.479 74 T N 0.189 114.771 114.554 0.046 0.000 2.869 74 T HA 0.547 4.883 4.350 -0.024 0.000 0.295 74 T C -0.333 174.403 174.700 0.060 0.000 0.987 74 T CA -0.019 62.121 62.100 0.065 0.000 1.109 74 T CB 1.389 70.291 68.868 0.057 0.000 0.932 74 T HN 0.516 nan 8.240 nan 0.000 0.518 75 V N 4.719 124.691 119.914 0.097 0.000 2.588 75 V HA 0.446 4.551 4.120 -0.024 0.000 0.304 75 V C -0.335 175.836 176.094 0.128 0.000 1.042 75 V CA -0.903 61.445 62.300 0.079 0.000 0.877 75 V CB 1.715 33.565 31.823 0.046 0.000 0.996 75 V HN 0.702 nan 8.190 nan 0.000 0.425 76 L N 4.906 126.174 121.223 0.075 0.000 2.325 76 L HA 0.745 5.071 4.340 -0.024 0.000 0.279 76 L C -0.674 176.228 176.870 0.052 0.000 1.054 76 L CA -0.799 54.084 54.840 0.072 0.000 0.804 76 L CB 1.742 43.821 42.059 0.033 0.000 1.200 76 L HN 0.323 nan 8.230 nan 0.000 0.436 77 V N 1.637 121.584 119.914 0.055 0.000 2.531 77 V HA 0.950 5.056 4.120 -0.024 0.000 0.301 77 V C 0.279 176.350 176.094 -0.038 0.000 1.034 77 V CA -0.224 62.083 62.300 0.011 0.000 0.865 77 V CB 1.416 33.265 31.823 0.044 0.000 0.995 77 V HN 1.032 nan 8.190 nan 0.000 0.424 78 G N 5.032 113.806 108.800 -0.043 0.000 2.325 78 G HA2 0.424 4.370 3.960 -0.024 0.000 0.295 78 G HA3 0.424 4.370 3.960 -0.024 0.000 0.295 78 G C -3.203 171.672 174.900 -0.041 0.000 1.274 78 G CA -0.567 44.502 45.100 -0.051 0.000 0.857 78 G HN 0.395 nan 8.290 nan 0.000 0.499 79 P HA 0.218 nan 4.420 nan 0.000 0.228 79 P C 0.211 177.488 177.300 -0.038 0.000 1.748 79 P CA 0.237 63.317 63.100 -0.034 0.000 0.909 79 P CB 0.039 31.720 31.700 -0.032 0.000 1.882 80 T N 0.833 115.364 114.554 -0.039 0.000 2.889 80 T HA 0.280 4.616 4.350 -0.024 0.000 0.291 80 T C -1.578 173.094 174.700 -0.046 0.000 0.995 80 T CA -2.115 59.958 62.100 -0.046 0.000 1.092 80 T CB 0.617 69.459 68.868 -0.043 0.000 0.954 80 T HN -0.044 nan 8.240 nan 0.000 0.506 81 P HA 0.149 nan 4.420 nan 0.000 0.229 81 P C -0.140 177.134 177.300 -0.044 0.000 1.160 81 P CA 0.266 63.336 63.100 -0.050 0.000 0.777 81 P CB 0.248 31.902 31.700 -0.076 0.000 0.814 82 V N -0.385 119.500 119.914 -0.049 0.000 2.932 82 V HA 0.366 4.472 4.120 -0.024 0.000 0.307 82 V C -1.367 174.700 176.094 -0.044 0.000 1.147 82 V CA -1.137 61.137 62.300 -0.044 0.000 0.951 82 V CB 2.098 33.892 31.823 -0.048 0.000 1.031 82 V HN -0.240 nan 8.190 nan 0.000 0.426 83 N N 5.916 124.592 118.700 -0.041 0.000 2.452 83 N HA 0.316 5.042 4.740 -0.024 0.000 0.266 83 N C -0.703 174.778 175.510 -0.049 0.000 1.209 83 N CA 0.098 53.123 53.050 -0.043 0.000 0.929 83 N CB 0.706 39.169 38.487 -0.040 0.000 1.063 83 N HN 0.489 nan 8.380 nan 0.000 0.472 84 I N 3.866 124.405 120.570 -0.052 0.000 2.406 84 I HA 0.332 4.488 4.170 -0.024 0.000 0.290 84 I C -0.027 176.051 176.117 -0.066 0.000 0.999 84 I CA -0.663 60.601 61.300 -0.060 0.000 1.124 84 I CB 1.562 39.528 38.000 -0.057 0.000 1.289 84 I HN 0.195 nan 8.210 nan 0.000 0.441 85 I N 5.550 126.070 120.570 -0.084 0.000 2.304 85 I HA 0.411 4.567 4.170 -0.024 0.000 0.291 85 I C 0.860 176.912 176.117 -0.107 0.000 1.018 85 I CA -0.131 61.110 61.300 -0.099 0.000 1.260 85 I CB 0.716 38.639 38.000 -0.128 0.000 1.390 85 I HN 0.570 nan 8.210 nan 0.000 0.475 86 G N 5.608 114.351 108.800 -0.095 0.000 2.557 86 G HA2 0.411 4.357 3.960 -0.024 0.000 0.302 86 G HA3 0.411 4.357 3.960 -0.024 0.000 0.302 86 G C 0.811 175.639 174.900 -0.121 0.000 1.311 86 G CA -0.554 44.489 45.100 -0.095 0.000 1.030 86 G HN 0.570 nan 8.290 nan 0.000 0.509 87 R N -0.297 120.131 120.500 -0.119 0.000 2.152 87 R HA -0.091 4.235 4.340 -0.024 0.000 0.232 87 R C 2.118 178.304 176.300 -0.190 0.000 1.117 87 R CA 1.474 57.476 56.100 -0.164 0.000 0.981 87 R CB -0.091 30.127 30.300 -0.138 0.000 0.870 87 R HN 0.713 nan 8.270 nan 0.000 0.451 88 D N 0.672 120.997 120.400 -0.125 0.000 2.190 88 D HA -0.206 4.420 4.640 -0.024 0.000 0.200 88 D C 1.592 177.815 176.300 -0.129 0.000 0.992 88 D CA 1.357 55.295 54.000 -0.103 0.000 0.854 88 D CB -0.240 40.532 40.800 -0.047 0.000 0.936 88 D HN 0.301 nan 8.370 nan 0.000 0.462 89 L N -0.887 120.252 121.223 -0.139 0.000 2.537 89 L HA 0.217 4.542 4.340 -0.024 0.000 0.224 89 L C 2.499 179.252 176.870 -0.196 0.000 1.065 89 L CA -0.104 54.654 54.840 -0.137 0.000 0.860 89 L CB 0.062 42.059 42.059 -0.102 0.000 1.086 89 L HN -0.058 nan 8.230 nan 0.000 0.482 90 L N 0.230 121.313 121.223 -0.233 0.000 2.079 90 L HA -0.192 4.134 4.340 -0.024 0.000 0.210 90 L C 2.791 179.464 176.870 -0.329 0.000 1.081 90 L CA 2.021 56.695 54.840 -0.278 0.000 0.752 90 L CB -1.045 40.858 42.059 -0.260 0.000 0.896 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.799 110.478 114.554 -0.462 0.000 2.867 91 T HA -0.172 4.163 4.350 -0.024 0.000 0.268 91 T C 1.824 176.248 174.700 -0.460 0.000 1.057 91 T CA 0.693 62.329 62.100 -0.772 0.000 1.136 91 T CB -0.182 67.770 68.868 -1.526 0.000 0.874 91 T HN 0.228 nan 8.240 nan 0.000 0.466 92 Q N 1.389 121.030 119.800 -0.266 0.000 2.230 92 Q HA 0.149 4.475 4.340 -0.024 0.000 0.202 92 Q C 2.286 178.268 176.000 -0.031 0.000 0.963 92 Q CA 0.940 56.695 55.803 -0.081 0.000 0.866 92 Q CB -0.418 28.294 28.738 -0.045 0.000 0.931 92 Q HN 0.903 nan 8.270 nan 0.000 0.452 93 I N -4.060 116.454 120.570 -0.093 0.000 3.904 93 I HA 0.419 4.575 4.170 -0.024 0.000 0.333 93 I C 0.666 176.755 176.117 -0.046 0.000 1.361 93 I CA 0.331 61.585 61.300 -0.076 0.000 1.116 93 I CB -0.157 37.728 38.000 -0.192 0.000 1.028 93 I HN 0.095 nan 8.210 nan 0.000 0.398 94 G N 2.276 111.056 108.800 -0.034 0.000 2.221 94 G HA2 -0.333 3.613 3.960 -0.024 0.000 0.265 94 G HA3 -0.333 3.613 3.960 -0.024 0.000 0.265 94 G C -0.019 174.894 174.900 0.021 0.000 1.041 94 G CA 0.456 45.569 45.100 0.022 0.000 0.807 94 G HN 0.507 nan 8.290 nan 0.000 0.502 95 M N 1.751 121.315 119.600 -0.060 0.000 2.228 95 M HA 0.542 5.008 4.480 -0.024 0.000 0.351 95 M C 0.984 177.265 176.300 -0.032 0.000 1.233 95 M CA 0.931 56.208 55.300 -0.038 0.000 1.129 95 M CB 0.775 33.275 32.600 -0.167 0.000 1.604 95 M HN 0.643 nan 8.290 nan 0.000 0.457 96 T N 2.809 117.376 114.554 0.022 0.000 2.916 96 T HA 0.664 4.999 4.350 -0.024 0.000 0.292 96 T C -0.768 173.953 174.700 0.035 0.000 1.055 96 T CA -1.086 61.030 62.100 0.027 0.000 1.009 96 T CB 0.990 69.889 68.868 0.052 0.000 1.118 96 T HN 0.618 nan 8.240 nan 0.000 0.497 97 L N 2.120 123.370 121.223 0.045 0.000 2.296 97 L HA 0.548 4.873 4.340 -0.024 0.000 0.286 97 L C -0.868 176.069 176.870 0.111 0.000 1.023 97 L CA -0.879 54.002 54.840 0.068 0.000 0.812 97 L CB 1.214 43.313 42.059 0.068 0.000 1.223 97 L HN 0.777 nan 8.230 nan 0.000 0.421 98 N N 4.521 123.291 118.700 0.117 0.000 2.354 98 N HA 0.716 5.442 4.740 -0.024 0.000 0.287 98 N C -1.025 174.597 175.510 0.186 0.000 1.016 98 N CA -0.449 52.663 53.050 0.105 0.000 0.871 98 N CB 1.923 40.443 38.487 0.056 0.000 1.299 98 N HN 0.408 nan 8.380 nan 0.000 0.482 1002 Q N 0.905 120.646 119.800 -0.099 0.000 2.266 1002 Q HA 0.696 5.022 4.340 -0.024 0.000 0.261 1002 Q C -1.439 174.574 176.000 0.023 0.000 0.985 1002 Q CA -0.788 55.003 55.803 -0.020 0.000 0.873 1002 Q CB 1.938 30.677 28.738 0.002 0.000 1.306 1002 Q HN 0.307 nan 8.270 nan 0.000 0.447 1003 V N 2.879 122.830 119.914 0.061 0.000 2.569 1003 V HA 0.314 4.420 4.120 -0.024 0.000 0.301 1003 V C 0.032 176.172 176.094 0.077 0.000 1.044 1003 V CA -0.781 61.568 62.300 0.081 0.000 0.874 1003 V CB 1.474 33.363 31.823 0.111 0.000 1.002 1003 V HN 1.027 nan 8.190 nan 0.000 0.424 1004 T N 2.248 116.866 114.554 0.107 0.000 2.788 1004 T HA 0.625 4.961 4.350 -0.024 0.000 0.280 1004 T C 0.373 175.107 174.700 0.056 0.000 0.984 1004 T CA -0.427 61.743 62.100 0.118 0.000 0.972 1004 T CB 1.126 70.179 68.868 0.308 0.000 1.039 1004 T HN 0.396 nan 8.240 nan 0.000 0.530 1005 L N -0.509 120.650 121.223 -0.107 0.000 3.168 1005 L HA 0.333 4.658 4.340 -0.024 0.000 0.277 1005 L C 0.792 177.537 176.870 -0.208 0.000 1.245 1005 L CA -0.525 54.218 54.840 -0.161 0.000 1.035 1005 L CB -0.072 41.855 42.059 -0.220 0.000 1.399 1005 L HN 0.751 nan 8.230 nan 0.000 0.580 1006 W N 1.024 122.324 121.300 -0.000 0.000 2.525 1006 W HA -0.033 4.612 4.660 -0.024 0.000 0.259 1006 W C 1.341 177.860 176.519 -0.001 0.000 1.253 1006 W CA 0.110 57.455 57.345 -0.001 0.000 1.262 1006 W CB 0.094 29.555 29.460 0.003 0.000 1.122 1006 W HN 0.260 nan 8.180 nan 0.000 0.607 1007 Q N -0.346 119.558 119.800 0.173 0.000 2.528 1007 Q HA 0.490 4.816 4.340 -0.024 0.000 0.289 1007 Q C -0.436 175.592 176.000 0.047 0.000 1.091 1007 Q CA -1.214 54.648 55.803 0.099 0.000 0.797 1007 Q CB 1.093 29.890 28.738 0.099 0.000 1.466 1007 Q HN -0.036 nan 8.270 nan 0.000 0.436 1008 R N 1.248 121.765 120.500 0.028 0.000 2.522 1008 R HA 0.134 4.460 4.340 -0.024 0.000 0.284 1008 R C -2.007 174.301 176.300 0.014 0.000 1.032 1008 R CA -1.093 55.012 56.100 0.007 0.000 1.049 1008 R CB -0.102 30.199 30.300 0.002 0.000 0.956 1008 R HN 0.396 nan 8.270 nan 0.000 0.422 1009 P HA 0.090 nan 4.420 nan 0.000 0.260 1009 P C -0.715 176.588 177.300 0.005 0.000 1.651 1009 P CA 0.181 63.290 63.100 0.015 0.000 1.139 1009 P CB 0.183 31.883 31.700 0.001 0.000 1.756 1010 L N 3.286 124.519 121.223 0.017 0.000 2.343 1010 L HA 0.644 4.969 4.340 -0.024 0.000 0.275 1010 L C 0.791 177.676 176.870 0.024 0.000 1.056 1010 L CA -0.995 53.850 54.840 0.009 0.000 0.804 1010 L CB 1.600 43.665 42.059 0.010 0.000 1.203 1010 L HN 0.116 nan 8.230 nan 0.000 0.440 1011 V N -1.743 118.176 119.914 0.008 0.000 3.078 1011 V HA 0.693 4.799 4.120 -0.024 0.000 0.311 1011 V C -0.175 175.928 176.094 0.016 0.000 1.138 1011 V CA -0.736 61.582 62.300 0.029 0.000 1.007 1011 V CB 1.805 33.635 31.823 0.012 0.000 1.045 1011 V HN 0.789 nan 8.190 nan 0.000 0.432 1012 T N 1.569 116.143 114.554 0.033 0.000 2.806 1012 T HA 0.773 5.109 4.350 -0.024 0.000 0.290 1012 T C -0.153 174.557 174.700 0.018 0.000 0.966 1012 T CA -0.328 61.785 62.100 0.021 0.000 1.060 1012 T CB 0.926 69.810 68.868 0.027 0.000 0.927 1012 T HN 1.362 nan 8.240 nan 0.000 0.485 1013 I N -0.776 119.794 120.570 0.001 0.000 2.846 1013 I HA 0.757 4.913 4.170 -0.024 0.000 0.307 1013 I C -0.740 175.374 176.117 -0.005 0.000 1.053 1013 I CA -1.431 59.867 61.300 -0.004 0.000 1.050 1013 I CB 2.405 40.391 38.000 -0.023 0.000 1.239 1013 I HN 0.624 nan 8.210 nan 0.000 0.439 1014 K N 5.567 125.964 120.400 -0.004 0.000 2.413 1014 K HA 0.685 4.991 4.320 -0.024 0.000 0.257 1014 K C -1.871 174.719 176.600 -0.017 0.000 0.946 1014 K CA -0.683 55.599 56.287 -0.009 0.000 0.823 1014 K CB 2.156 34.654 32.500 -0.002 0.000 1.109 1014 K HN 0.849 nan 8.250 nan 0.000 0.427 1015 I N 2.353 122.906 120.570 -0.028 0.000 2.752 1015 I HA 0.355 4.511 4.170 -0.024 0.000 0.295 1015 I C 0.250 176.336 176.117 -0.051 0.000 1.219 1015 I CA -0.063 61.213 61.300 -0.040 0.000 1.030 1015 I CB 1.912 39.880 38.000 -0.052 0.000 1.259 1015 I HN 0.882 nan 8.210 nan 0.000 0.423 1016 G N 4.741 113.508 108.800 -0.054 0.000 2.341 1016 G HA2 -0.145 3.801 3.960 -0.024 0.000 0.292 1016 G HA3 -0.145 3.801 3.960 -0.024 0.000 0.292 1016 G C 1.035 175.910 174.900 -0.042 0.000 1.021 1016 G CA 0.649 45.713 45.100 -0.059 0.000 0.905 1016 G HN 2.124 nan 8.290 nan 0.000 0.508 1017 G N -2.160 106.624 108.800 -0.028 0.000 2.175 1017 G HA2 -0.245 3.701 3.960 -0.024 0.000 0.265 1017 G HA3 -0.245 3.701 3.960 -0.024 0.000 0.265 1017 G C 0.236 175.124 174.900 -0.020 0.000 0.979 1017 G CA 1.404 46.492 45.100 -0.020 0.000 0.663 1017 G HN 1.210 nan 8.290 nan 0.000 0.533 1018 Q N -0.968 118.816 119.800 -0.027 0.000 2.399 1018 Q HA 0.772 5.098 4.340 -0.024 0.000 0.276 1018 Q C 0.009 175.995 176.000 -0.022 0.000 1.098 1018 Q CA -0.930 54.858 55.803 -0.025 0.000 0.827 1018 Q CB 1.915 30.633 28.738 -0.034 0.000 1.386 1018 Q HN 0.297 nan 8.270 nan 0.000 0.443 1019 L N 1.289 122.502 121.223 -0.017 0.000 2.309 1019 L HA 0.623 4.949 4.340 -0.024 0.000 0.282 1019 L C -0.365 176.496 176.870 -0.016 0.000 1.036 1019 L CA -0.580 54.252 54.840 -0.013 0.000 0.806 1019 L CB 0.958 43.013 42.059 -0.007 0.000 1.220 1019 L HN 0.438 nan 8.230 nan 0.000 0.429 1020 K N 1.682 122.072 120.400 -0.016 0.000 2.533 1020 K HA 0.460 4.766 4.320 -0.024 0.000 0.272 1020 K C -1.375 175.216 176.600 -0.014 0.000 0.985 1020 K CA -0.910 55.366 56.287 -0.019 0.000 0.876 1020 K CB 2.987 35.471 32.500 -0.028 0.000 1.452 1020 K HN 0.475 nan 8.250 nan 0.000 0.439 1021 E N 0.595 120.786 120.200 -0.014 0.000 2.191 1021 E HA 0.645 4.981 4.350 -0.024 0.000 0.274 1021 E C -1.613 174.974 176.600 -0.021 0.000 0.948 1021 E CA -0.646 55.747 56.400 -0.012 0.000 0.802 1021 E CB 1.610 31.307 29.700 -0.006 0.000 1.137 1021 E HN 0.622 nan 8.360 nan 0.000 0.397 1022 A N 3.359 126.163 122.820 -0.025 0.000 2.556 1022 A HA 0.533 4.839 4.320 -0.024 0.000 0.294 1022 A C -1.848 175.711 177.584 -0.042 0.000 1.091 1022 A CA -0.769 51.245 52.037 -0.038 0.000 0.704 1022 A CB 1.291 20.262 19.000 -0.049 0.000 1.300 1022 A HN 0.540 nan 8.150 nan 0.000 0.406 1023 L N 1.433 122.627 121.223 -0.048 0.000 2.264 1023 L HA 0.517 4.843 4.340 -0.024 0.000 0.289 1023 L C -0.632 176.193 176.870 -0.075 0.000 1.044 1023 L CA -0.246 54.563 54.840 -0.051 0.000 0.807 1023 L CB 0.533 42.565 42.059 -0.045 0.000 1.192 1023 L HN 0.575 nan 8.230 nan 0.000 0.425 1024 L N 5.239 126.410 121.223 -0.086 0.000 2.456 1024 L HA 0.198 4.524 4.340 -0.024 0.000 0.277 1024 L C -0.280 176.530 176.870 -0.100 0.000 1.124 1024 L CA 0.175 54.943 54.840 -0.120 0.000 0.880 1024 L CB -0.005 41.972 42.059 -0.137 0.000 1.192 1024 L HN 0.599 nan 8.230 nan 0.000 0.463 1025 D N 2.058 122.395 120.400 -0.105 0.000 2.438 1025 D HA 0.093 4.719 4.640 -0.024 0.000 0.257 1025 D C 1.211 177.452 176.300 -0.097 0.000 1.148 1025 D CA -0.390 53.555 54.000 -0.091 0.000 0.902 1025 D CB 1.327 42.079 40.800 -0.080 0.000 1.062 1025 D HN 0.565 nan 8.370 nan 0.000 0.518 1026 T N -0.379 114.118 114.554 -0.096 0.000 3.007 1026 T HA -0.001 4.335 4.350 -0.024 0.000 0.270 1026 T C 1.691 176.341 174.700 -0.084 0.000 1.107 1026 T CA 0.744 62.786 62.100 -0.095 0.000 1.118 1026 T CB 0.051 68.865 68.868 -0.090 0.000 0.889 1026 T HN 0.289 nan 8.240 nan 0.000 0.506 1027 G N 0.566 109.317 108.800 -0.081 0.000 2.985 1027 G HA2 0.497 4.443 3.960 -0.024 0.000 0.209 1027 G HA3 0.497 4.443 3.960 -0.024 0.000 0.209 1027 G C 0.422 175.280 174.900 -0.070 0.000 1.165 1027 G CA 0.026 45.082 45.100 -0.073 0.000 0.776 1027 G HN 0.818 nan 8.290 nan 0.000 0.541 1028 A N 0.362 123.138 122.820 -0.074 0.000 2.288 1028 A HA 0.546 4.852 4.320 -0.024 0.000 0.320 1028 A C 0.603 178.147 177.584 -0.067 0.000 1.217 1028 A CA -0.488 51.507 52.037 -0.070 0.000 0.840 1028 A CB 0.952 19.910 19.000 -0.071 0.000 1.179 1028 A HN 0.024 nan 8.150 nan 0.000 0.504 1029 D N 0.859 121.227 120.400 -0.054 0.000 2.144 1029 D HA -0.039 4.586 4.640 -0.024 0.000 0.200 1029 D C -0.053 176.220 176.300 -0.045 0.000 0.978 1029 D CA 1.590 55.563 54.000 -0.044 0.000 0.833 1029 D CB 0.248 41.032 40.800 -0.027 0.000 0.961 1029 D HN 0.630 nan 8.370 nan 0.000 0.470 1030 D N -0.539 119.836 120.400 -0.042 0.000 2.419 1030 D HA 0.229 4.855 4.640 -0.024 0.000 0.234 1030 D C -0.380 175.895 176.300 -0.042 0.000 1.014 1030 D CA -0.328 53.652 54.000 -0.033 0.000 0.919 1030 D CB 1.745 42.536 40.800 -0.015 0.000 1.366 1030 D HN -0.252 nan 8.370 nan 0.000 0.490 1031 T N 0.711 115.243 114.554 -0.037 0.000 2.780 1031 T HA 0.400 4.736 4.350 -0.024 0.000 0.294 1031 T C -0.015 174.670 174.700 -0.026 0.000 0.949 1031 T CA -0.361 61.714 62.100 -0.041 0.000 1.074 1031 T CB 0.705 69.547 68.868 -0.044 0.000 0.910 1031 T HN 0.051 nan 8.240 nan 0.000 0.501 1032 V N 5.493 125.388 119.914 -0.033 0.000 2.525 1032 V HA 0.496 4.601 4.120 -0.024 0.000 0.299 1032 V C -0.358 175.716 176.094 -0.032 0.000 1.034 1032 V CA -0.891 61.394 62.300 -0.025 0.000 0.863 1032 V CB 1.574 33.379 31.823 -0.029 0.000 0.999 1032 V HN 0.722 nan 8.190 nan 0.000 0.423 1033 L N 2.811 124.015 121.223 -0.031 0.000 2.330 1033 L HA 0.607 4.932 4.340 -0.024 0.000 0.271 1033 L C 0.492 177.339 176.870 -0.039 0.000 1.013 1033 L CA -0.788 54.028 54.840 -0.039 0.000 0.816 1033 L CB 2.044 44.073 42.059 -0.050 0.000 1.287 1033 L HN 0.608 nan 8.230 nan 0.000 0.435 1034 E N 0.644 120.821 120.200 -0.039 0.000 2.442 1034 E HA -0.045 4.291 4.350 -0.024 0.000 0.260 1034 E C -0.379 176.193 176.600 -0.046 0.000 1.148 1034 E CA -0.247 56.131 56.400 -0.037 0.000 0.976 1034 E CB 0.472 30.153 29.700 -0.031 0.000 0.967 1034 E HN 0.357 nan 8.360 nan 0.000 0.454 1035 E N 1.790 121.963 120.200 -0.045 0.000 2.765 1035 E HA -0.073 4.263 4.350 -0.024 0.000 0.256 1035 E C -0.639 175.926 176.600 -0.058 0.000 0.935 1035 E CA 0.970 57.338 56.400 -0.054 0.000 0.954 1035 E CB 0.012 29.686 29.700 -0.045 0.000 0.908 1035 E HN 0.428 nan 8.360 nan 0.000 0.500 1036 M N 1.320 120.874 119.600 -0.077 0.000 2.732 1036 M HA 0.358 4.824 4.480 -0.024 0.000 0.272 1036 M C -0.946 175.289 176.300 -0.109 0.000 1.203 1036 M CA -0.895 54.354 55.300 -0.085 0.000 0.841 1036 M CB 1.695 34.239 32.600 -0.094 0.000 1.685 1036 M HN 0.179 nan 8.290 nan 0.000 0.492 1037 S N 1.684 117.328 115.700 -0.093 0.000 2.448 1037 S HA 0.658 5.114 4.470 -0.024 0.000 0.279 1037 S C -0.903 173.607 174.600 -0.150 0.000 1.195 1037 S CA -0.538 57.609 58.200 -0.088 0.000 1.051 1037 S CB -0.159 63.014 63.200 -0.045 0.000 0.948 1037 S HN 0.589 nan 8.310 nan 0.000 0.493 1038 L N 5.427 126.508 121.223 -0.236 0.000 2.323 1038 L HA 0.599 4.925 4.340 -0.024 0.000 0.265 1038 L C -2.141 174.644 176.870 -0.141 0.000 1.012 1038 L CA -2.455 52.180 54.840 -0.342 0.000 0.820 1038 L CB 2.113 43.635 42.059 -0.894 0.000 1.334 1038 L HN 0.488 nan 8.230 nan 0.000 0.427 1039 P HA 0.448 nan 4.420 nan 0.000 0.281 1039 P C 0.012 177.410 177.300 0.163 0.000 1.252 1039 P CA 0.158 63.287 63.100 0.049 0.000 0.778 1039 P CB 1.231 32.948 31.700 0.028 0.000 0.895 1040 G N 1.843 110.768 108.800 0.207 0.000 2.512 1040 G HA2 -0.153 3.793 3.960 -0.024 0.000 0.210 1040 G HA3 -0.153 3.793 3.960 -0.024 0.000 0.210 1040 G C -0.877 174.214 174.900 0.318 0.000 1.295 1040 G CA -0.774 44.462 45.100 0.226 0.000 0.934 1040 G HN 0.757 nan 8.290 nan 0.000 0.554 1041 R N 0.117 120.737 120.500 0.199 0.000 2.536 1041 R HA 0.699 5.025 4.340 -0.024 0.000 0.279 1041 R C 0.187 176.491 176.300 0.006 0.000 1.001 1041 R CA -0.345 55.779 56.100 0.040 0.000 1.027 1041 R CB 0.767 31.039 30.300 -0.048 0.000 1.096 1041 R HN 0.915 nan 8.270 nan 0.000 0.502 1042 W N 1.023 122.163 121.300 -0.265 0.000 3.003 1042 W HA 0.509 5.155 4.660 -0.023 0.000 0.362 1042 W C -1.762 174.606 176.519 -0.252 0.000 1.213 1042 W CA -0.985 56.091 57.345 -0.449 0.000 1.157 1042 W CB 0.837 29.675 29.460 -1.038 0.000 1.493 1042 W HN 0.333 nan 8.180 nan 0.000 0.589 1043 K N 1.117 121.633 120.400 0.194 0.000 2.468 1043 K HA 0.405 4.711 4.320 -0.024 0.000 0.252 1043 K C -2.751 174.064 176.600 0.358 0.000 0.932 1043 K CA -1.757 54.589 56.287 0.098 0.000 0.794 1043 K CB 2.844 35.351 32.500 0.012 0.000 1.241 1043 K HN -0.114 nan 8.250 nan 0.000 0.428 1044 P HA 0.077 nan 4.420 nan 0.000 0.268 1044 P C -1.160 176.230 177.300 0.150 0.000 1.204 1044 P CA -0.081 63.210 63.100 0.320 0.000 0.768 1044 P CB 0.592 32.431 31.700 0.233 0.000 0.842 1045 K N 2.634 123.101 120.400 0.112 0.000 2.546 1045 K HA 0.561 4.867 4.320 -0.024 0.000 0.264 1045 K C -1.476 175.169 176.600 0.074 0.000 0.937 1045 K CA -0.677 55.657 56.287 0.079 0.000 0.833 1045 K CB 1.500 34.044 32.500 0.074 0.000 1.378 1045 K HN 0.335 nan 8.250 nan 0.000 0.432 1046 M N 4.789 124.440 119.600 0.085 0.000 2.383 1046 M HA 0.505 4.971 4.480 -0.024 0.000 0.325 1046 M C -0.612 175.813 176.300 0.210 0.000 1.092 1046 M CA -0.906 54.476 55.300 0.136 0.000 0.961 1046 M CB 1.641 34.303 32.600 0.104 0.000 1.672 1046 M HN 0.552 nan 8.290 nan 0.000 0.438 1047 I N -0.646 120.056 120.570 0.220 0.000 2.689 1047 I HA 0.982 5.138 4.170 -0.024 0.000 0.299 1047 I C -0.188 175.889 176.117 -0.066 0.000 1.059 1047 I CA -0.804 60.575 61.300 0.131 0.000 1.055 1047 I CB 2.044 40.058 38.000 0.024 0.000 1.243 1047 I HN 0.644 nan 8.210 nan 0.000 0.425 1048 G N 1.884 110.399 108.800 -0.476 0.000 2.491 1048 G HA2 0.824 4.770 3.960 -0.024 0.000 0.327 1048 G HA3 0.824 4.770 3.960 -0.024 0.000 0.327 1048 G C -0.514 174.059 174.900 -0.545 0.000 1.189 1048 G CA -0.473 43.919 45.100 -1.180 0.000 0.956 1048 G HN 1.184 nan 8.290 nan 0.000 0.491 1049 G N -1.333 107.176 108.800 -0.486 0.000 2.490 1049 G HA2 0.350 4.296 3.960 -0.024 0.000 0.308 1049 G HA3 0.350 4.296 3.960 -0.024 0.000 0.308 1049 G C 0.816 175.594 174.900 -0.203 0.000 1.286 1049 G CA -0.508 44.436 45.100 -0.261 0.000 0.825 1049 G HN 0.440 nan 8.290 nan 0.000 0.479 1050 I N 0.710 121.202 120.570 -0.131 0.000 2.113 1050 I HA -0.206 3.949 4.170 -0.024 0.000 0.242 1050 I C 2.451 178.511 176.117 -0.094 0.000 1.057 1050 I CA 2.666 63.910 61.300 -0.093 0.000 1.314 1050 I CB -0.670 37.296 38.000 -0.057 0.000 1.022 1050 I HN 0.615 nan 8.210 nan 0.000 0.408 1051 G N -0.880 107.859 108.800 -0.101 0.000 3.233 1051 G HA2 0.463 4.408 3.960 -0.024 0.000 0.234 1051 G HA3 0.463 4.408 3.960 -0.024 0.000 0.234 1051 G C 0.626 175.452 174.900 -0.123 0.000 1.137 1051 G CA 0.610 45.640 45.100 -0.117 0.000 0.763 1051 G HN 0.710 nan 8.290 nan 0.000 0.549 1052 G N -0.598 108.129 108.800 -0.122 0.000 2.250 1052 G HA2 0.148 4.094 3.960 -0.024 0.000 0.252 1052 G HA3 0.148 4.094 3.960 -0.024 0.000 0.252 1052 G C -1.205 173.606 174.900 -0.148 0.000 1.325 1052 G CA -1.047 44.020 45.100 -0.055 0.000 1.091 1052 G HN 0.159 nan 8.290 nan 0.000 0.476 1053 F N 0.900 120.822 119.950 -0.045 0.000 2.507 1053 F HA 0.830 5.343 4.527 -0.024 0.000 0.327 1053 F C 0.948 176.730 175.800 -0.030 0.000 1.068 1053 F CA -0.459 57.522 58.000 -0.033 0.000 0.965 1053 F CB 1.877 40.861 39.000 -0.026 0.000 1.192 1053 F HN 0.627 nan 8.300 nan 0.000 0.476 1054 I N -1.152 119.509 120.570 0.152 0.000 2.934 1054 I HA 0.595 4.751 4.170 -0.024 0.000 0.306 1054 I C -1.361 174.809 176.117 0.089 0.000 1.110 1054 I CA -1.203 60.148 61.300 0.085 0.000 1.019 1054 I CB 2.314 40.330 38.000 0.027 0.000 1.227 1054 I HN 0.389 nan 8.210 nan 0.000 0.434 1055 K N 3.447 123.879 120.400 0.052 0.000 2.201 1055 K HA 0.646 4.952 4.320 -0.024 0.000 0.278 1055 K C -0.641 175.963 176.600 0.006 0.000 1.027 1055 K CA -0.650 55.660 56.287 0.038 0.000 0.909 1055 K CB 1.989 34.507 32.500 0.030 0.000 1.062 1055 K HN 0.591 nan 8.250 nan 0.000 0.465 1056 V N -0.323 119.592 119.914 0.002 0.000 3.130 1056 V HA 0.563 4.668 4.120 -0.024 0.000 0.310 1056 V C -0.870 175.178 176.094 -0.076 0.000 1.158 1056 V CA -1.353 60.924 62.300 -0.039 0.000 1.029 1056 V CB 1.942 33.760 31.823 -0.008 0.000 1.057 1056 V HN 0.677 nan 8.190 nan 0.000 0.436 1057 R N 1.749 122.140 120.500 -0.182 0.000 2.265 1057 R HA 0.464 4.789 4.340 -0.024 0.000 0.319 1057 R C -0.561 175.682 176.300 -0.094 0.000 1.006 1057 R CA -0.420 55.486 56.100 -0.324 0.000 0.880 1057 R CB 1.655 31.389 30.300 -0.944 0.000 1.077 1057 R HN 0.892 nan 8.270 nan 0.000 0.454 1058 Q N 3.496 123.301 119.800 0.009 0.000 2.322 1058 Q HA 0.169 4.495 4.340 -0.024 0.000 0.256 1058 Q C -1.392 174.604 176.000 -0.007 0.000 0.960 1058 Q CA -0.382 55.453 55.803 0.053 0.000 0.934 1058 Q CB 0.603 29.385 28.738 0.074 0.000 1.200 1058 Q HN 0.484 nan 8.270 nan 0.000 0.435 1059 Y N 2.310 122.676 120.300 0.111 0.000 2.330 1059 Y HA 0.311 4.847 4.550 -0.024 0.000 0.336 1059 Y C -0.054 175.891 175.900 0.075 0.000 1.036 1059 Y CA -0.724 57.447 58.100 0.118 0.000 1.125 1059 Y CB 1.389 39.898 38.460 0.082 0.000 1.194 1059 Y HN 0.591 nan 8.280 nan 0.000 0.469 1060 D N 1.596 122.118 120.400 0.203 0.000 2.268 1060 D HA 0.228 4.854 4.640 -0.024 0.000 0.249 1060 D C -0.494 175.876 176.300 0.116 0.000 1.008 1060 D CA -0.325 53.750 54.000 0.126 0.000 0.939 1060 D CB 1.218 42.068 40.800 0.083 0.000 1.170 1060 D HN 0.584 nan 8.370 nan 0.000 0.468 1061 Q N -0.004 119.845 119.800 0.082 0.000 2.451 1061 Q HA -0.168 4.158 4.340 -0.024 0.000 0.305 1061 Q C -0.461 175.576 176.000 0.063 0.000 1.345 1061 Q CA 0.405 56.246 55.803 0.065 0.000 0.854 1061 Q CB -0.951 27.822 28.738 0.059 0.000 1.162 1061 Q HN 0.368 nan 8.270 nan 0.000 0.440 1062 I N 1.395 122.001 120.570 0.060 0.000 2.331 1062 I HA 0.204 4.360 4.170 -0.024 0.000 0.292 1062 I C 0.390 176.519 176.117 0.019 0.000 0.998 1062 I CA -0.874 60.448 61.300 0.037 0.000 1.267 1062 I CB 1.006 39.022 38.000 0.027 0.000 1.386 1062 I HN 0.218 nan 8.210 nan 0.000 0.476 1063 L N 8.832 130.063 121.223 0.012 0.000 2.360 1063 L HA 0.393 4.719 4.340 -0.024 0.000 0.276 1063 L C -0.476 176.393 176.870 -0.001 0.000 1.121 1063 L CA 0.674 55.520 54.840 0.009 0.000 0.845 1063 L CB 0.133 42.198 42.059 0.011 0.000 1.143 1063 L HN 0.343 nan 8.230 nan 0.000 0.452 1064 I N 4.625 125.195 120.570 0.000 0.000 2.545 1064 I HA 0.366 4.522 4.170 -0.024 0.000 0.292 1064 I C -0.633 175.488 176.117 0.007 0.000 1.040 1064 I CA -0.661 60.635 61.300 -0.006 0.000 1.068 1064 I CB 2.095 40.083 38.000 -0.020 0.000 1.251 1064 I HN 0.634 nan 8.210 nan 0.000 0.424 1065 E N 7.107 127.313 120.200 0.011 0.000 2.129 1065 E HA 0.554 4.890 4.350 -0.024 0.000 0.268 1065 E C -1.424 175.197 176.600 0.035 0.000 0.900 1065 E CA -0.492 55.927 56.400 0.032 0.000 0.755 1065 E CB 1.312 31.029 29.700 0.028 0.000 1.117 1065 E HN 0.481 nan 8.360 nan 0.000 0.410 1066 I N 5.518 126.123 120.570 0.059 0.000 2.382 1066 I HA 0.228 4.383 4.170 -0.024 0.000 0.286 1066 I C 0.433 176.637 176.117 0.144 0.000 1.002 1066 I CA -0.759 60.561 61.300 0.033 0.000 1.135 1066 I CB 1.055 39.014 38.000 -0.068 0.000 1.288 1066 I HN 0.891 nan 8.210 nan 0.000 0.448 1067 C N 4.066 123.458 119.300 0.153 0.000 0.168 1067 C HA -0.277 4.169 4.460 -0.024 0.000 0.017 1067 C C 2.449 177.584 174.990 0.242 0.000 0.171 1067 C CA 1.226 60.404 59.018 0.268 0.000 0.499 1067 C CB -1.280 26.784 27.740 0.540 0.000 3.212 1067 C HN 1.085 nan 8.230 nan 0.000 1.118 1068 G N 1.148 110.114 108.800 0.276 0.000 2.432 1068 G HA2 0.025 3.970 3.960 -0.024 0.000 0.219 1068 G HA3 0.025 3.970 3.960 -0.024 0.000 0.219 1068 G C 0.493 175.368 174.900 -0.042 0.000 1.135 1068 G CA 1.260 46.344 45.100 -0.028 0.000 0.767 1068 G HN 0.922 nan 8.290 nan 0.000 0.550 1069 H N 0.600 119.726 119.070 0.093 0.000 2.502 1069 H HA 0.355 4.897 4.556 -0.024 0.000 0.327 1069 H C -0.297 175.052 175.328 0.035 0.000 1.099 1069 H CA -0.510 55.580 56.048 0.070 0.000 1.323 1069 H CB 1.303 31.126 29.762 0.101 0.000 1.450 1069 H HN 0.086 nan 8.280 nan 0.000 0.502 1070 K N 1.252 121.730 120.400 0.130 0.000 2.154 1070 K HA 0.640 4.946 4.320 -0.024 0.000 0.264 1070 K C -0.496 176.145 176.600 0.069 0.000 1.008 1070 K CA -0.581 55.752 56.287 0.076 0.000 0.937 1070 K CB 1.329 33.858 32.500 0.050 0.000 1.002 1070 K HN 0.702 nan 8.250 nan 0.000 0.469 1071 A N 2.154 124.998 122.820 0.040 0.000 2.605 1071 A HA 0.599 4.904 4.320 -0.024 0.000 0.294 1071 A C -1.434 176.162 177.584 0.020 0.000 1.062 1071 A CA -0.769 51.284 52.037 0.027 0.000 0.682 1071 A CB 1.116 20.117 19.000 0.002 0.000 1.278 1071 A HN 0.583 nan 8.150 nan 0.000 0.410 1072 I N 0.872 121.456 120.570 0.024 0.000 2.545 1072 I HA 0.753 4.909 4.170 -0.024 0.000 0.292 1072 I C 0.545 176.677 176.117 0.026 0.000 1.040 1072 I CA -0.255 61.060 61.300 0.025 0.000 1.068 1072 I CB 2.198 40.217 38.000 0.032 0.000 1.251 1072 I HN 1.119 nan 8.210 nan 0.000 0.424 1073 G N 3.314 112.130 108.800 0.027 0.000 2.341 1073 G HA2 0.270 4.215 3.960 -0.024 0.000 0.299 1073 G HA3 0.270 4.215 3.960 -0.024 0.000 0.299 1073 G C -1.337 173.589 174.900 0.042 0.000 1.274 1073 G CA -0.459 44.660 45.100 0.031 0.000 0.853 1073 G HN 0.371 nan 8.290 nan 0.000 0.493 1074 T N 0.165 114.746 114.554 0.044 0.000 2.897 1074 T HA 0.553 4.889 4.350 -0.024 0.000 0.294 1074 T C -0.261 174.473 174.700 0.057 0.000 1.004 1074 T CA -0.055 62.084 62.100 0.064 0.000 1.106 1074 T CB 1.435 70.338 68.868 0.058 0.000 0.949 1074 T HN 0.591 nan 8.240 nan 0.000 0.520 1075 V N 4.499 124.468 119.914 0.092 0.000 2.588 1075 V HA 0.445 4.551 4.120 -0.024 0.000 0.304 1075 V C -0.298 175.868 176.094 0.120 0.000 1.042 1075 V CA -0.918 61.426 62.300 0.073 0.000 0.877 1075 V CB 1.743 33.589 31.823 0.038 0.000 0.996 1075 V HN 0.705 nan 8.190 nan 0.000 0.425 1076 L N 4.729 125.994 121.223 0.070 0.000 2.325 1076 L HA 0.740 5.065 4.340 -0.024 0.000 0.279 1076 L C -0.695 176.203 176.870 0.046 0.000 1.054 1076 L CA -0.796 54.086 54.840 0.069 0.000 0.804 1076 L CB 1.757 43.835 42.059 0.033 0.000 1.200 1076 L HN 0.330 nan 8.230 nan 0.000 0.436 1077 V N 1.536 121.479 119.914 0.048 0.000 2.531 1077 V HA 0.941 5.047 4.120 -0.024 0.000 0.301 1077 V C 0.256 176.326 176.094 -0.041 0.000 1.034 1077 V CA -0.260 62.041 62.300 0.001 0.000 0.865 1077 V CB 1.434 33.269 31.823 0.019 0.000 0.995 1077 V HN 1.028 nan 8.190 nan 0.000 0.424 1078 G N 4.868 113.643 108.800 -0.043 0.000 2.341 1078 G HA2 0.458 4.404 3.960 -0.024 0.000 0.299 1078 G HA3 0.458 4.404 3.960 -0.024 0.000 0.299 1078 G C -3.173 171.707 174.900 -0.033 0.000 1.274 1078 G CA -0.590 44.483 45.100 -0.046 0.000 0.853 1078 G HN 0.391 nan 8.290 nan 0.000 0.493 1079 P HA 0.194 nan 4.420 nan 0.000 0.249 1079 P C 0.398 177.690 177.300 -0.014 0.000 1.686 1079 P CA 0.209 63.299 63.100 -0.016 0.000 0.873 1079 P CB -0.101 31.594 31.700 -0.008 0.000 1.828 1080 T N 0.936 115.478 114.554 -0.020 0.000 2.907 1080 T HA 0.198 4.534 4.350 -0.024 0.000 0.298 1080 T C -1.409 173.280 174.700 -0.017 0.000 1.017 1080 T CA -1.741 60.346 62.100 -0.022 0.000 1.118 1080 T CB 0.451 69.302 68.868 -0.028 0.000 0.948 1080 T HN -0.022 nan 8.240 nan 0.000 0.531 1081 P HA 0.088 nan 4.420 nan 0.000 0.221 1081 P C -0.119 177.173 177.300 -0.013 0.000 1.150 1081 P CA 0.513 63.608 63.100 -0.008 0.000 0.800 1081 P CB -0.024 31.675 31.700 -0.002 0.000 0.787 1082 V N -4.780 115.122 119.914 -0.020 0.000 3.049 1082 V HA 0.515 4.621 4.120 -0.024 0.000 0.309 1082 V C -0.906 175.170 176.094 -0.029 0.000 1.148 1082 V CA -1.432 60.855 62.300 -0.023 0.000 0.990 1082 V CB 1.849 33.659 31.823 -0.022 0.000 1.039 1082 V HN -0.256 nan 8.190 nan 0.000 0.430 1083 N N 3.392 122.073 118.700 -0.031 0.000 2.468 1083 N HA 0.496 5.222 4.740 -0.024 0.000 0.265 1083 N C -0.368 175.116 175.510 -0.043 0.000 1.199 1083 N CA 0.198 53.225 53.050 -0.037 0.000 0.928 1083 N CB 1.020 39.484 38.487 -0.037 0.000 1.059 1083 N HN 0.957 nan 8.380 nan 0.000 0.467 1084 I N -0.996 119.545 120.570 -0.048 0.000 2.498 1084 I HA 0.485 4.640 4.170 -0.024 0.000 0.290 1084 I C -0.752 175.325 176.117 -0.067 0.000 1.032 1084 I CA -0.999 60.266 61.300 -0.058 0.000 1.073 1084 I CB 1.728 39.694 38.000 -0.057 0.000 1.251 1084 I HN 0.051 nan 8.210 nan 0.000 0.426 1085 I N 5.277 125.797 120.570 -0.084 0.000 2.297 1085 I HA 0.459 4.615 4.170 -0.024 0.000 0.291 1085 I C 0.955 177.005 176.117 -0.111 0.000 1.033 1085 I CA 0.105 61.344 61.300 -0.103 0.000 1.253 1085 I CB 0.540 38.459 38.000 -0.135 0.000 1.396 1085 I HN 0.894 nan 8.210 nan 0.000 0.476 1086 G N 5.734 114.473 108.800 -0.101 0.000 2.537 1086 G HA2 0.377 4.323 3.960 -0.024 0.000 0.297 1086 G HA3 0.377 4.323 3.960 -0.024 0.000 0.297 1086 G C 0.854 175.677 174.900 -0.128 0.000 1.310 1086 G CA -0.534 44.505 45.100 -0.102 0.000 1.027 1086 G HN 0.570 nan 8.290 nan 0.000 0.505 1087 R N -0.293 120.131 120.500 -0.126 0.000 2.152 1087 R HA -0.092 4.234 4.340 -0.024 0.000 0.232 1087 R C 2.172 178.354 176.300 -0.196 0.000 1.117 1087 R CA 1.460 57.457 56.100 -0.171 0.000 0.981 1087 R CB -0.095 30.118 30.300 -0.146 0.000 0.870 1087 R HN 0.726 nan 8.270 nan 0.000 0.451 1088 D N 0.788 121.109 120.400 -0.130 0.000 2.158 1088 D HA -0.214 4.412 4.640 -0.024 0.000 0.197 1088 D C 1.666 177.885 176.300 -0.134 0.000 0.995 1088 D CA 1.390 55.327 54.000 -0.106 0.000 0.846 1088 D CB -0.329 40.441 40.800 -0.051 0.000 0.941 1088 D HN 0.288 nan 8.370 nan 0.000 0.456 1089 L N -0.736 120.401 121.223 -0.143 0.000 2.408 1089 L HA 0.184 4.510 4.340 -0.024 0.000 0.215 1089 L C 2.611 179.353 176.870 -0.214 0.000 1.081 1089 L CA -0.046 54.705 54.840 -0.148 0.000 0.840 1089 L CB -0.013 41.975 42.059 -0.118 0.000 1.002 1089 L HN -0.039 nan 8.230 nan 0.000 0.468 1090 L N 0.111 121.185 121.223 -0.249 0.000 2.079 1090 L HA -0.196 4.130 4.340 -0.024 0.000 0.210 1090 L C 2.786 179.448 176.870 -0.346 0.000 1.081 1090 L CA 1.963 56.625 54.840 -0.295 0.000 0.752 1090 L CB -0.994 40.904 42.059 -0.267 0.000 0.896 1090 L HN 0.446 nan 8.230 nan 0.000 0.433 1091 T N -3.854 110.416 114.554 -0.473 0.000 2.867 1091 T HA -0.175 4.161 4.350 -0.024 0.000 0.268 1091 T C 1.813 176.242 174.700 -0.453 0.000 1.057 1091 T CA 0.693 62.328 62.100 -0.776 0.000 1.136 1091 T CB -0.175 67.782 68.868 -1.518 0.000 0.874 1091 T HN 0.224 nan 8.240 nan 0.000 0.466 1092 Q N 1.351 120.991 119.800 -0.266 0.000 2.230 1092 Q HA 0.165 4.491 4.340 -0.024 0.000 0.202 1092 Q C 2.299 178.268 176.000 -0.051 0.000 0.963 1092 Q CA 0.902 56.652 55.803 -0.088 0.000 0.866 1092 Q CB -0.416 28.289 28.738 -0.054 0.000 0.931 1092 Q HN 0.905 nan 8.270 nan 0.000 0.452 1093 I N -4.199 116.293 120.570 -0.129 0.000 3.904 1093 I HA 0.415 4.571 4.170 -0.024 0.000 0.333 1093 I C 0.687 176.756 176.117 -0.079 0.000 1.361 1093 I CA 0.365 61.580 61.300 -0.141 0.000 1.116 1093 I CB -0.097 37.713 38.000 -0.317 0.000 1.028 1093 I HN 0.092 nan 8.210 nan 0.000 0.398 1094 G N 1.761 110.532 108.800 -0.049 0.000 2.246 1094 G HA2 -0.262 3.683 3.960 -0.024 0.000 0.273 1094 G HA3 -0.262 3.683 3.960 -0.024 0.000 0.273 1094 G C 0.177 175.094 174.900 0.027 0.000 1.055 1094 G CA 0.511 45.623 45.100 0.020 0.000 0.851 1094 G HN 0.774 nan 8.290 nan 0.000 0.500 1095 M N -0.211 119.358 119.600 -0.052 0.000 2.238 1095 M HA 0.807 5.273 4.480 -0.024 0.000 0.347 1095 M C 0.861 177.149 176.300 -0.019 0.000 1.173 1095 M CA 0.839 56.129 55.300 -0.017 0.000 1.147 1095 M CB 0.300 32.817 32.600 -0.138 0.000 1.547 1095 M HN 1.913 nan 8.290 nan 0.000 0.455 1096 T N 0.411 114.984 114.554 0.032 0.000 2.896 1096 T HA 0.799 5.135 4.350 -0.024 0.000 0.297 1096 T C -0.930 173.795 174.700 0.042 0.000 1.108 1096 T CA -0.781 61.340 62.100 0.035 0.000 1.004 1096 T CB 1.048 69.953 68.868 0.061 0.000 1.159 1096 T HN 0.873 nan 8.240 nan 0.000 0.499 1097 L N 2.239 123.492 121.223 0.049 0.000 2.296 1097 L HA 0.582 4.908 4.340 -0.024 0.000 0.286 1097 L C -0.722 176.223 176.870 0.125 0.000 1.023 1097 L CA -0.920 53.959 54.840 0.064 0.000 0.812 1097 L CB 1.329 43.412 42.059 0.040 0.000 1.223 1097 L HN 0.684 nan 8.230 nan 0.000 0.421 1098 N N 3.939 122.719 118.700 0.132 0.000 2.346 1098 N HA 0.656 5.381 4.740 -0.024 0.000 0.289 1098 N C -0.993 174.653 175.510 0.226 0.000 1.027 1098 N CA -0.329 52.808 53.050 0.145 0.000 0.864 1098 N CB 1.902 40.434 38.487 0.076 0.000 1.370 1098 N HN 0.373 nan 8.380 nan 0.000 0.481 1099 F N 0.000 119.923 119.950 -0.046 0.000 2.286 1099 F HA 0.000 4.513 4.527 -0.023 0.000 0.279 1099 F CA 0.000 57.945 58.000 -0.091 0.000 1.383 1099 F CB 0.000 38.890 39.000 -0.183 0.000 1.145 1099 F HN 0.000 nan 8.300 nan 0.000 0.574