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 1g6l_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 PVNIIGRNLL TQIGCTLNF 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 0.000 177.160 177.300 -0.234 0.000 1.155 1 P CA 0.000 62.883 63.100 -0.363 0.000 0.800 1 P CB 0.000 31.370 31.700 -0.549 0.000 0.726 2 Q N 1.475 121.225 119.800 -0.083 0.000 2.322 2 Q HA 0.637 4.965 4.340 -0.020 0.000 0.265 2 Q C -0.986 175.036 176.000 0.037 0.000 0.985 2 Q CA -0.735 55.067 55.803 -0.001 0.000 0.849 2 Q CB 2.175 30.919 28.738 0.009 0.000 1.274 2 Q HN 0.441 nan 8.270 nan 0.000 0.449 3 V N 2.009 121.970 119.914 0.078 0.000 2.680 3 V HA 0.759 4.867 4.120 -0.020 0.000 0.309 3 V C -0.299 175.844 176.094 0.083 0.000 1.052 3 V CA -0.007 62.347 62.300 0.091 0.000 0.908 3 V CB 1.678 33.573 31.823 0.120 0.000 1.001 3 V HN 0.953 nan 8.190 nan 0.000 0.431 4 T N 2.906 117.526 114.554 0.109 0.000 2.862 4 T HA 0.596 4.934 4.350 -0.020 0.000 0.276 4 T C 0.370 175.086 174.700 0.028 0.000 0.974 4 T CA -0.630 61.535 62.100 0.107 0.000 0.966 4 T CB 1.340 70.382 68.868 0.289 0.000 1.072 4 T HN 0.716 nan 8.240 nan 0.000 0.538 5 L N -0.171 120.957 121.223 -0.159 0.000 2.965 5 L HA 0.345 4.673 4.340 -0.020 0.000 0.254 5 L C 0.812 177.499 176.870 -0.306 0.000 1.220 5 L CA -0.553 54.156 54.840 -0.218 0.000 1.023 5 L CB -0.200 41.709 42.059 -0.250 0.000 1.355 5 L HN 0.748 nan 8.230 nan 0.000 0.545 6 W N 0.951 122.253 121.300 0.004 0.000 2.519 6 W HA -0.027 4.621 4.660 -0.020 0.000 0.266 6 W C 1.314 177.834 176.519 0.002 0.000 1.253 6 W CA 0.115 57.462 57.345 0.003 0.000 1.274 6 W CB 0.195 29.659 29.460 0.006 0.000 1.114 6 W HN 0.257 nan 8.180 nan 0.000 0.596 7 Q N -0.233 119.662 119.800 0.158 0.000 2.484 7 Q HA 0.472 4.800 4.340 -0.020 0.000 0.285 7 Q C -0.460 175.563 176.000 0.038 0.000 1.097 7 Q CA -1.180 54.680 55.803 0.095 0.000 0.802 7 Q CB 1.117 29.917 28.738 0.104 0.000 1.444 7 Q HN -0.023 nan 8.270 nan 0.000 0.429 8 R N 1.688 122.200 120.500 0.021 0.000 2.502 8 R HA 0.105 4.433 4.340 -0.020 0.000 0.292 8 R C -1.896 174.408 176.300 0.006 0.000 0.998 8 R CA -0.918 55.182 56.100 -0.000 0.000 1.056 8 R CB -0.170 30.128 30.300 -0.004 0.000 0.939 8 R HN 0.426 nan 8.270 nan 0.000 0.411 9 P HA 0.039 nan 4.420 nan 0.000 0.252 9 P C -0.836 176.459 177.300 -0.008 0.000 1.727 9 P CA -0.149 62.953 63.100 0.003 0.000 1.134 9 P CB 0.269 31.962 31.700 -0.011 0.000 1.876 10 L N 3.640 124.867 121.223 0.006 0.000 2.350 10 L HA 0.428 4.756 4.340 -0.020 0.000 0.275 10 L C 0.402 177.278 176.870 0.010 0.000 1.099 10 L CA -0.310 54.529 54.840 -0.002 0.000 0.808 10 L CB 1.603 43.665 42.059 0.005 0.000 1.149 10 L HN 0.077 nan 8.230 nan 0.000 0.442 11 V N 2.014 121.923 119.914 -0.007 0.000 3.007 11 V HA 0.535 4.643 4.120 -0.020 0.000 0.311 11 V C -0.416 175.680 176.094 0.003 0.000 1.120 11 V CA -0.461 61.845 62.300 0.009 0.000 0.980 11 V CB 2.815 34.620 31.823 -0.031 0.000 1.033 11 V HN 0.826 nan 8.190 nan 0.000 0.429 12 T N 6.797 121.366 114.554 0.026 0.000 2.817 12 T HA 0.567 4.905 4.350 -0.020 0.000 0.293 12 T C -0.168 174.540 174.700 0.014 0.000 0.964 12 T CA 0.143 62.253 62.100 0.018 0.000 1.085 12 T CB 0.244 69.129 68.868 0.028 0.000 0.921 12 T HN 0.680 nan 8.240 nan 0.000 0.502 13 I N -0.111 120.458 120.570 -0.003 0.000 2.740 13 I HA 0.750 4.908 4.170 -0.020 0.000 0.303 13 I C -0.664 175.449 176.117 -0.007 0.000 1.044 13 I CA -1.244 60.052 61.300 -0.008 0.000 1.064 13 I CB 2.276 40.258 38.000 -0.029 0.000 1.249 13 I HN 0.354 nan 8.210 nan 0.000 0.433 14 K N 4.981 125.378 120.400 -0.004 0.000 2.413 14 K HA 0.699 5.007 4.320 -0.020 0.000 0.257 14 K C -1.891 174.699 176.600 -0.017 0.000 0.946 14 K CA -0.562 55.721 56.287 -0.008 0.000 0.823 14 K CB 1.515 34.016 32.500 0.001 0.000 1.109 14 K HN 0.691 nan 8.250 nan 0.000 0.427 15 I N 1.604 122.156 120.570 -0.030 0.000 2.569 15 I HA 0.363 4.521 4.170 -0.020 0.000 0.290 15 I C 0.587 176.673 176.117 -0.051 0.000 1.088 15 I CA -0.703 60.571 61.300 -0.044 0.000 1.047 15 I CB 1.887 39.850 38.000 -0.063 0.000 1.237 15 I HN 0.713 nan 8.210 nan 0.000 0.421 16 G N 3.550 112.319 108.800 -0.052 0.000 2.341 16 G HA2 0.121 4.069 3.960 -0.020 0.000 0.292 16 G HA3 0.121 4.069 3.960 -0.020 0.000 0.292 16 G C 1.088 175.966 174.900 -0.036 0.000 1.021 16 G CA 0.717 45.785 45.100 -0.053 0.000 0.905 16 G HN 2.178 nan 8.290 nan 0.000 0.508 17 G N -2.117 106.668 108.800 -0.025 0.000 2.168 17 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.263 17 G HA3 -0.247 3.701 3.960 -0.020 0.000 0.263 17 G C 0.214 175.103 174.900 -0.018 0.000 0.977 17 G CA 1.278 46.368 45.100 -0.017 0.000 0.659 17 G HN 1.233 nan 8.290 nan 0.000 0.533 18 Q N -0.745 119.041 119.800 -0.025 0.000 2.345 18 Q HA 0.735 5.063 4.340 -0.020 0.000 0.268 18 Q C -0.009 175.978 176.000 -0.021 0.000 1.054 18 Q CA -0.849 54.940 55.803 -0.024 0.000 0.835 18 Q CB 1.997 30.716 28.738 -0.032 0.000 1.339 18 Q HN 0.300 nan 8.270 nan 0.000 0.447 19 L N 2.145 123.358 121.223 -0.016 0.000 2.275 19 L HA 0.569 4.897 4.340 -0.020 0.000 0.288 19 L C -0.204 176.657 176.870 -0.015 0.000 1.046 19 L CA -0.412 54.421 54.840 -0.012 0.000 0.805 19 L CB 0.680 42.736 42.059 -0.006 0.000 1.193 19 L HN 0.455 nan 8.230 nan 0.000 0.426 20 K N 2.410 122.800 120.400 -0.017 0.000 2.495 20 K HA 0.542 4.850 4.320 -0.020 0.000 0.268 20 K C -1.209 175.381 176.600 -0.017 0.000 1.008 20 K CA -0.977 55.298 56.287 -0.020 0.000 0.882 20 K CB 2.774 35.257 32.500 -0.029 0.000 1.443 20 K HN 0.471 nan 8.250 nan 0.000 0.447 21 E N 0.354 120.543 120.200 -0.018 0.000 2.202 21 E HA 0.626 4.964 4.350 -0.020 0.000 0.272 21 E C -1.237 175.346 176.600 -0.027 0.000 0.951 21 E CA -0.794 55.596 56.400 -0.017 0.000 0.813 21 E CB 2.070 31.764 29.700 -0.010 0.000 1.151 21 E HN 0.589 nan 8.360 nan 0.000 0.398 22 A N 2.802 125.601 122.820 -0.034 0.000 2.556 22 A HA 0.533 4.841 4.320 -0.020 0.000 0.294 22 A C -1.383 176.169 177.584 -0.054 0.000 1.091 22 A CA -0.674 51.335 52.037 -0.047 0.000 0.704 22 A CB 1.124 20.089 19.000 -0.058 0.000 1.300 22 A HN 0.568 nan 8.150 nan 0.000 0.406 23 L N 1.463 122.651 121.223 -0.058 0.000 2.292 23 L HA 0.307 4.635 4.340 -0.020 0.000 0.284 23 L C -0.904 175.913 176.870 -0.088 0.000 1.065 23 L CA -0.935 53.867 54.840 -0.063 0.000 0.806 23 L CB 1.150 43.176 42.059 -0.055 0.000 1.175 23 L HN 0.592 nan 8.230 nan 0.000 0.431 24 L N 4.336 125.498 121.223 -0.101 0.000 2.407 24 L HA 0.176 4.504 4.340 -0.020 0.000 0.282 24 L C -0.060 176.745 176.870 -0.108 0.000 1.110 24 L CA 0.449 55.208 54.840 -0.135 0.000 0.863 24 L CB 0.020 41.988 42.059 -0.152 0.000 1.207 24 L HN 0.404 nan 8.230 nan 0.000 0.454 25 D N 1.428 121.762 120.400 -0.110 0.000 2.446 25 D HA 0.132 4.760 4.640 -0.020 0.000 0.251 25 D C 1.225 177.466 176.300 -0.100 0.000 1.137 25 D CA -0.106 53.837 54.000 -0.095 0.000 0.890 25 D CB 1.147 41.896 40.800 -0.084 0.000 1.071 25 D HN 0.614 nan 8.370 nan 0.000 0.528 26 T N -0.362 114.134 114.554 -0.096 0.000 3.051 26 T HA 0.005 4.343 4.350 -0.020 0.000 0.269 26 T C 1.640 176.290 174.700 -0.083 0.000 1.127 26 T CA 0.707 62.751 62.100 -0.094 0.000 1.107 26 T CB 0.082 68.900 68.868 -0.084 0.000 0.898 26 T HN 0.284 nan 8.240 nan 0.000 0.517 27 G N 0.463 109.215 108.800 -0.080 0.000 3.042 27 G HA2 0.525 4.473 3.960 -0.020 0.000 0.212 27 G HA3 0.525 4.473 3.960 -0.020 0.000 0.212 27 G C 0.373 175.230 174.900 -0.071 0.000 1.166 27 G CA 0.016 45.072 45.100 -0.073 0.000 0.767 27 G HN 0.814 nan 8.290 nan 0.000 0.546 28 A N 0.311 123.086 122.820 -0.075 0.000 2.303 28 A HA 0.564 4.872 4.320 -0.020 0.000 0.320 28 A C 0.532 178.074 177.584 -0.070 0.000 1.192 28 A CA -0.510 51.485 52.037 -0.071 0.000 0.821 28 A CB 1.068 20.025 19.000 -0.072 0.000 1.188 28 A HN 0.021 nan 8.150 nan 0.000 0.492 29 D N 0.815 121.180 120.400 -0.058 0.000 2.149 29 D HA -0.035 4.593 4.640 -0.020 0.000 0.201 29 D C -0.020 176.250 176.300 -0.051 0.000 0.972 29 D CA 1.454 55.423 54.000 -0.051 0.000 0.835 29 D CB 0.188 40.969 40.800 -0.032 0.000 0.966 29 D HN 0.604 nan 8.370 nan 0.000 0.476 30 D N -0.226 120.147 120.400 -0.044 0.000 2.326 30 D HA 0.267 4.895 4.640 -0.020 0.000 0.251 30 D C -0.181 176.093 176.300 -0.045 0.000 1.023 30 D CA -0.179 53.800 54.000 -0.035 0.000 0.966 30 D CB 1.333 42.122 40.800 -0.019 0.000 1.156 30 D HN -0.241 nan 8.370 nan 0.000 0.494 31 T N 0.490 115.022 114.554 -0.036 0.000 2.767 31 T HA 0.464 4.802 4.350 -0.020 0.000 0.284 31 T C -0.233 174.450 174.700 -0.028 0.000 0.973 31 T CA -0.519 61.556 62.100 -0.043 0.000 0.996 31 T CB 0.944 69.785 68.868 -0.044 0.000 0.927 31 T HN 0.025 nan 8.240 nan 0.000 0.456 32 V N 5.381 125.275 119.914 -0.035 0.000 2.577 32 V HA 0.539 4.647 4.120 -0.020 0.000 0.303 32 V C -0.458 175.616 176.094 -0.034 0.000 1.042 32 V CA -0.857 61.427 62.300 -0.027 0.000 0.872 32 V CB 1.531 33.336 31.823 -0.030 0.000 0.998 32 V HN 0.721 nan 8.190 nan 0.000 0.423 33 L N 3.327 124.531 121.223 -0.032 0.000 2.341 33 L HA 0.613 4.941 4.340 -0.020 0.000 0.267 33 L C 0.512 177.358 176.870 -0.041 0.000 1.009 33 L CA -0.856 53.959 54.840 -0.041 0.000 0.819 33 L CB 2.160 44.188 42.059 -0.051 0.000 1.323 33 L HN 0.823 nan 8.230 nan 0.000 0.425 34 E N 0.898 121.072 120.200 -0.042 0.000 2.438 34 E HA 0.017 4.355 4.350 -0.020 0.000 0.261 34 E C -0.627 175.945 176.600 -0.048 0.000 1.103 34 E CA -0.656 55.720 56.400 -0.041 0.000 0.959 34 E CB 0.575 30.253 29.700 -0.038 0.000 0.958 34 E HN 0.320 nan 8.360 nan 0.000 0.447 35 E N 1.834 122.005 120.200 -0.048 0.000 2.652 35 E HA -0.042 4.296 4.350 -0.020 0.000 0.255 35 E C 0.012 176.578 176.600 -0.056 0.000 0.952 35 E CA 0.850 57.217 56.400 -0.055 0.000 0.947 35 E CB 0.192 29.862 29.700 -0.050 0.000 0.912 35 E HN 0.537 nan 8.360 nan 0.000 0.489 36 M N -0.317 119.242 119.600 -0.068 0.000 2.682 36 M HA 0.317 4.785 4.480 -0.020 0.000 0.272 36 M C -0.563 175.688 176.300 -0.082 0.000 1.232 36 M CA -0.889 54.368 55.300 -0.070 0.000 0.849 36 M CB 1.834 34.386 32.600 -0.080 0.000 1.695 36 M HN 0.071 nan 8.290 nan 0.000 0.481 37 S N 1.459 117.118 115.700 -0.068 0.000 2.422 37 S HA 0.604 5.062 4.470 -0.020 0.000 0.283 37 S C -1.130 173.410 174.600 -0.102 0.000 1.163 37 S CA -0.423 57.743 58.200 -0.056 0.000 1.054 37 S CB -0.219 62.964 63.200 -0.029 0.000 0.967 37 S HN 0.491 nan 8.310 nan 0.000 0.499 38 L N 7.603 128.741 121.223 -0.142 0.000 2.386 38 L HA 0.692 5.020 4.340 -0.020 0.000 0.271 38 L C -2.128 174.697 176.870 -0.076 0.000 0.993 38 L CA -1.647 53.032 54.840 -0.269 0.000 0.819 38 L CB 2.123 43.711 42.059 -0.786 0.000 1.294 38 L HN 0.508 nan 8.230 nan 0.000 0.414 39 P HA 0.713 nan 4.420 nan 0.000 0.292 39 P C -0.345 177.079 177.300 0.206 0.000 1.283 39 P CA -0.159 63.000 63.100 0.099 0.000 0.835 39 P CB 1.829 33.558 31.700 0.049 0.000 1.017 40 G N 2.124 111.075 108.800 0.251 0.000 2.373 40 G HA2 0.013 3.961 3.960 -0.020 0.000 0.634 40 G HA3 0.013 3.961 3.960 -0.020 0.000 0.634 40 G C -0.998 174.068 174.900 0.278 0.000 1.267 40 G CA -0.785 44.465 45.100 0.250 0.000 1.008 40 G HN 0.889 nan 8.290 nan 0.000 0.497 41 R N -0.218 120.362 120.500 0.132 0.000 2.500 41 R HA 0.804 5.131 4.340 -0.020 0.000 0.275 41 R C 0.472 176.731 176.300 -0.067 0.000 1.051 41 R CA -0.255 55.810 56.100 -0.060 0.000 1.088 41 R CB 0.954 31.192 30.300 -0.104 0.000 1.063 41 R HN 1.103 nan 8.270 nan 0.000 0.511 42 W N -0.802 120.328 121.300 -0.283 0.000 3.039 42 W HA 0.623 5.278 4.660 -0.007 0.000 0.354 42 W C -1.492 174.871 176.519 -0.260 0.000 1.206 42 W CA -1.270 55.782 57.345 -0.487 0.000 1.134 42 W CB 1.035 29.900 29.460 -0.991 0.000 1.493 42 W HN 0.437 nan 8.180 nan 0.000 0.591 43 K N 0.716 121.247 120.400 0.219 0.000 2.498 43 K HA 0.419 4.727 4.320 -0.020 0.000 0.254 43 K C -2.788 174.008 176.600 0.327 0.000 0.933 43 K CA -1.717 54.660 56.287 0.150 0.000 0.806 43 K CB 3.025 35.544 32.500 0.032 0.000 1.301 43 K HN -0.128 nan 8.250 nan 0.000 0.432 44 P HA 0.114 nan 4.420 nan 0.000 0.271 44 P C -1.174 176.201 177.300 0.124 0.000 1.218 44 P CA -0.208 63.038 63.100 0.244 0.000 0.780 44 P CB 0.679 32.504 31.700 0.209 0.000 0.901 45 K N 1.801 122.255 120.400 0.089 0.000 2.555 45 K HA 0.699 5.007 4.320 -0.020 0.000 0.279 45 K C -1.702 174.941 176.600 0.072 0.000 0.986 45 K CA -0.949 55.381 56.287 0.072 0.000 0.880 45 K CB 1.658 34.197 32.500 0.065 0.000 1.474 45 K HN 0.313 nan 8.250 nan 0.000 0.433 46 M N 4.079 123.733 119.600 0.090 0.000 2.259 46 M HA 0.500 4.968 4.480 -0.020 0.000 0.304 46 M C -1.414 174.997 176.300 0.185 0.000 1.019 46 M CA -0.598 54.783 55.300 0.136 0.000 0.922 46 M CB 1.383 34.058 32.600 0.126 0.000 1.600 46 M HN 0.525 nan 8.290 nan 0.000 0.433 47 I N 1.248 121.923 120.570 0.175 0.000 2.689 47 I HA 1.010 5.168 4.170 -0.020 0.000 0.299 47 I C -0.180 175.895 176.117 -0.070 0.000 1.059 47 I CA -0.881 60.470 61.300 0.085 0.000 1.055 47 I CB 2.120 40.125 38.000 0.008 0.000 1.243 47 I HN 0.696 nan 8.210 nan 0.000 0.425 48 G N 2.281 110.840 108.800 -0.402 0.000 2.434 48 G HA2 0.773 4.721 3.960 -0.020 0.000 0.330 48 G HA3 0.773 4.721 3.960 -0.020 0.000 0.330 48 G C -0.517 174.062 174.900 -0.534 0.000 1.155 48 G CA -0.491 43.949 45.100 -1.101 0.000 0.917 48 G HN 1.147 nan 8.290 nan 0.000 0.493 49 G N -0.832 107.682 108.800 -0.476 0.000 2.682 49 G HA2 0.480 4.428 3.960 -0.020 0.000 0.303 49 G HA3 0.480 4.428 3.960 -0.020 0.000 0.303 49 G C -0.885 173.900 174.900 -0.192 0.000 1.341 49 G CA -0.973 43.979 45.100 -0.246 0.000 0.784 49 G HN 0.671 nan 8.290 nan 0.000 0.497 50 I N 1.069 121.571 120.570 -0.114 0.000 2.692 50 I HA 0.327 4.485 4.170 -0.020 0.000 0.284 50 I C 1.611 177.700 176.117 -0.047 0.000 1.159 50 I CA 1.842 63.097 61.300 -0.075 0.000 1.423 50 I CB 1.120 39.090 38.000 -0.050 0.000 1.380 50 I HN 1.231 nan 8.210 nan 0.000 0.580 51 G N 3.642 112.424 108.800 -0.029 0.000 2.241 51 G HA2 -0.096 3.852 3.960 -0.020 0.000 0.244 51 G HA3 -0.096 3.852 3.960 -0.020 0.000 0.244 51 G C 0.490 175.408 174.900 0.030 0.000 0.998 51 G CA -0.026 45.083 45.100 0.014 0.000 0.621 51 G HN 1.538 nan 8.290 nan 0.000 0.519 52 G N -1.481 107.313 108.800 -0.010 0.000 2.298 52 G HA2 0.449 4.397 3.960 -0.020 0.000 0.309 52 G HA3 0.449 4.397 3.960 -0.020 0.000 0.309 52 G C -0.737 174.152 174.900 -0.018 0.000 1.279 52 G CA -0.171 44.973 45.100 0.074 0.000 1.042 52 G HN 1.044 nan 8.290 nan 0.000 0.480 53 F N 0.535 120.490 119.950 0.008 0.000 2.470 53 F HA 0.821 5.337 4.527 -0.019 0.000 0.329 53 F C 0.894 176.698 175.800 0.007 0.000 1.072 53 F CA -0.576 57.428 58.000 0.006 0.000 0.989 53 F CB 1.846 40.849 39.000 0.004 0.000 1.193 53 F HN 0.620 nan 8.300 nan 0.000 0.481 54 I N -0.636 120.043 120.570 0.181 0.000 2.730 54 I HA 0.556 4.714 4.170 -0.020 0.000 0.298 54 I C -0.995 175.178 176.117 0.094 0.000 1.089 54 I CA -1.128 60.234 61.300 0.104 0.000 1.041 54 I CB 2.097 40.124 38.000 0.045 0.000 1.235 54 I HN 0.473 nan 8.210 nan 0.000 0.423 55 K N 4.725 125.163 120.400 0.063 0.000 2.234 55 K HA 0.697 5.005 4.320 -0.020 0.000 0.282 55 K C -0.736 175.871 176.600 0.012 0.000 1.039 55 K CA -0.595 55.720 56.287 0.047 0.000 0.928 55 K CB 1.324 33.847 32.500 0.038 0.000 1.039 55 K HN 0.719 nan 8.250 nan 0.000 0.470 56 V N 0.760 120.679 119.914 0.009 0.000 3.126 56 V HA 0.634 4.742 4.120 -0.020 0.000 0.314 56 V C -0.973 175.088 176.094 -0.055 0.000 1.138 56 V CA -1.271 61.011 62.300 -0.029 0.000 1.034 56 V CB 1.773 33.594 31.823 -0.003 0.000 1.075 56 V HN 0.789 nan 8.190 nan 0.000 0.442 57 R N 1.600 122.013 120.500 -0.146 0.000 2.338 57 R HA 0.512 4.840 4.340 -0.020 0.000 0.317 57 R C -0.679 175.568 176.300 -0.089 0.000 0.968 57 R CA -0.447 55.499 56.100 -0.256 0.000 0.849 57 R CB 1.807 31.602 30.300 -0.841 0.000 1.128 57 R HN 0.891 nan 8.270 nan 0.000 0.448 58 Q N 3.266 123.062 119.800 -0.006 0.000 2.271 58 Q HA 0.254 4.582 4.340 -0.020 0.000 0.258 58 Q C -1.467 174.517 176.000 -0.027 0.000 0.936 58 Q CA -0.524 55.304 55.803 0.041 0.000 0.909 58 Q CB 0.921 29.697 28.738 0.064 0.000 1.253 58 Q HN 0.536 nan 8.270 nan 0.000 0.440 59 Y N 2.020 122.382 120.300 0.102 0.000 2.409 59 Y HA 0.362 4.904 4.550 -0.014 0.000 0.343 59 Y C -0.326 175.614 175.900 0.066 0.000 0.973 59 Y CA -0.798 57.365 58.100 0.105 0.000 1.064 59 Y CB 1.804 40.313 38.460 0.081 0.000 1.207 59 Y HN 0.595 nan 8.280 nan 0.000 0.452 60 D N 1.660 122.182 120.400 0.204 0.000 2.326 60 D HA 0.228 4.856 4.640 -0.020 0.000 0.248 60 D C -0.356 176.013 176.300 0.116 0.000 1.001 60 D CA -0.565 53.511 54.000 0.127 0.000 0.961 60 D CB 1.545 42.397 40.800 0.086 0.000 1.183 60 D HN 0.461 nan 8.370 nan 0.000 0.502 61 Q N -0.256 119.593 119.800 0.080 0.000 2.457 61 Q HA -0.144 4.184 4.340 -0.020 0.000 0.283 61 Q C -0.825 175.210 176.000 0.058 0.000 1.234 61 Q CA 0.503 56.344 55.803 0.063 0.000 0.877 61 Q CB -1.055 27.719 28.738 0.060 0.000 1.250 61 Q HN 0.380 nan 8.270 nan 0.000 0.481 62 I N 0.790 121.392 120.570 0.053 0.000 2.365 62 I HA 0.221 4.379 4.170 -0.020 0.000 0.291 62 I C 0.595 176.718 176.117 0.011 0.000 1.004 62 I CA -0.941 60.373 61.300 0.024 0.000 1.311 62 I CB 0.795 38.795 38.000 -0.000 0.000 1.401 62 I HN 0.201 nan 8.210 nan 0.000 0.491 63 L N 8.415 129.641 121.223 0.005 0.000 2.331 63 L HA 0.471 4.799 4.340 -0.020 0.000 0.278 63 L C -0.492 176.375 176.870 -0.006 0.000 1.106 63 L CA 0.469 55.312 54.840 0.005 0.000 0.824 63 L CB 0.316 42.381 42.059 0.009 0.000 1.142 63 L HN 0.321 nan 8.230 nan 0.000 0.443 64 I N 4.482 125.051 120.570 -0.003 0.000 2.533 64 I HA 0.313 4.471 4.170 -0.020 0.000 0.290 64 I C -0.661 175.460 176.117 0.007 0.000 1.056 64 I CA -0.549 60.745 61.300 -0.010 0.000 1.057 64 I CB 2.000 39.985 38.000 -0.024 0.000 1.240 64 I HN 0.618 nan 8.210 nan 0.000 0.423 65 E N 6.400 126.607 120.200 0.013 0.000 2.103 65 E HA 0.420 4.758 4.350 -0.020 0.000 0.254 65 E C -0.693 175.933 176.600 0.043 0.000 0.940 65 E CA -0.363 56.061 56.400 0.039 0.000 0.771 65 E CB 1.195 30.917 29.700 0.038 0.000 1.153 65 E HN 0.421 nan 8.360 nan 0.000 0.428 66 I N 1.900 122.495 120.570 0.042 0.000 2.322 66 I HA 0.010 4.168 4.170 -0.020 0.000 0.292 66 I C 0.684 176.865 176.117 0.107 0.000 1.060 66 I CA -0.484 60.818 61.300 0.003 0.000 1.309 66 I CB 0.777 38.711 38.000 -0.110 0.000 1.415 66 I HN 0.698 nan 8.210 nan 0.000 0.492 67 C N 5.853 125.230 119.300 0.127 0.000 4.274 67 C HA -0.206 4.242 4.460 -0.020 0.000 0.297 67 C C 1.615 176.819 174.990 0.357 0.000 1.446 67 C CA 0.789 59.962 59.018 0.258 0.000 2.016 67 C CB -2.280 25.704 27.740 0.407 0.000 1.273 67 C HN 1.303 nan 8.230 nan 0.000 0.782 68 G N -1.019 107.913 108.800 0.221 0.000 2.199 68 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.254 68 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.254 68 G C -0.296 174.661 174.900 0.094 0.000 0.982 68 G CA 0.687 45.863 45.100 0.127 0.000 0.632 68 G HN 0.975 nan 8.290 nan 0.000 0.529 69 H N 0.651 119.767 119.070 0.076 0.000 2.467 69 H HA 0.679 5.222 4.556 -0.020 0.000 0.331 69 H C 0.414 175.764 175.328 0.037 0.000 1.120 69 H CA -0.196 55.892 56.048 0.068 0.000 1.270 69 H CB 1.050 30.873 29.762 0.101 0.000 1.466 69 H HN 0.251 nan 8.280 nan 0.000 0.504 70 K N 1.227 121.711 120.400 0.139 0.000 2.118 70 K HA 0.772 5.080 4.320 -0.020 0.000 0.267 70 K C -0.709 175.935 176.600 0.074 0.000 0.991 70 K CA -0.700 55.637 56.287 0.082 0.000 0.916 70 K CB 1.469 34.001 32.500 0.053 0.000 1.041 70 K HN 0.719 nan 8.250 nan 0.000 0.455 71 A N 2.716 125.562 122.820 0.043 0.000 2.574 71 A HA 0.626 4.934 4.320 -0.020 0.000 0.297 71 A C -1.492 176.104 177.584 0.020 0.000 1.062 71 A CA -0.735 51.318 52.037 0.028 0.000 0.686 71 A CB 1.132 20.133 19.000 0.001 0.000 1.285 71 A HN 0.521 nan 8.150 nan 0.000 0.403 72 I N 1.151 121.735 120.570 0.023 0.000 2.498 72 I HA 0.765 4.923 4.170 -0.020 0.000 0.290 72 I C 0.537 176.669 176.117 0.025 0.000 1.032 72 I CA 0.071 61.386 61.300 0.025 0.000 1.073 72 I CB 1.544 39.563 38.000 0.032 0.000 1.251 72 I HN 1.095 nan 8.210 nan 0.000 0.426 73 G N 3.951 112.766 108.800 0.025 0.000 2.427 73 G HA2 0.323 4.271 3.960 -0.020 0.000 0.306 73 G HA3 0.323 4.271 3.960 -0.020 0.000 0.306 73 G C -1.351 173.574 174.900 0.041 0.000 1.280 73 G CA -0.396 44.721 45.100 0.029 0.000 0.837 73 G HN 0.361 nan 8.290 nan 0.000 0.482 74 T N 0.177 114.756 114.554 0.043 0.000 2.856 74 T HA 0.572 4.910 4.350 -0.020 0.000 0.292 74 T C -0.389 174.343 174.700 0.053 0.000 0.980 74 T CA -0.102 62.036 62.100 0.063 0.000 1.091 74 T CB 1.490 70.393 68.868 0.058 0.000 0.936 74 T HN 0.546 nan 8.240 nan 0.000 0.503 75 V N 4.513 124.479 119.914 0.086 0.000 2.638 75 V HA 0.459 4.566 4.120 -0.020 0.000 0.306 75 V C -0.471 175.693 176.094 0.116 0.000 1.052 75 V CA -0.899 61.438 62.300 0.063 0.000 0.885 75 V CB 1.871 33.707 31.823 0.022 0.000 0.999 75 V HN 0.712 nan 8.190 nan 0.000 0.424 76 L N 4.863 126.127 121.223 0.069 0.000 2.309 76 L HA 0.693 5.021 4.340 -0.020 0.000 0.282 76 L C -0.691 176.209 176.870 0.049 0.000 1.036 76 L CA -0.824 54.060 54.840 0.073 0.000 0.806 76 L CB 1.847 43.926 42.059 0.034 0.000 1.220 76 L HN 0.311 nan 8.230 nan 0.000 0.429 77 V N 2.161 122.110 119.914 0.059 0.000 2.448 77 V HA 0.901 5.009 4.120 -0.020 0.000 0.295 77 V C 0.356 176.428 176.094 -0.036 0.000 1.025 77 V CA -0.150 62.154 62.300 0.007 0.000 0.859 77 V CB 1.362 33.203 31.823 0.030 0.000 0.988 77 V HN 1.015 nan 8.190 nan 0.000 0.431 78 G N 5.301 114.077 108.800 -0.040 0.000 2.494 78 G HA2 0.489 4.437 3.960 -0.020 0.000 0.308 78 G HA3 0.489 4.437 3.960 -0.020 0.000 0.308 78 G C -3.168 171.710 174.900 -0.037 0.000 1.263 78 G CA -0.653 44.420 45.100 -0.045 0.000 0.840 78 G HN 0.397 nan 8.290 nan 0.000 0.479 79 P HA 0.244 nan 4.420 nan 0.000 0.228 79 P C -0.054 177.234 177.300 -0.020 0.000 1.748 79 P CA 0.074 63.160 63.100 -0.023 0.000 0.909 79 P CB -0.286 31.405 31.700 -0.015 0.000 1.882 80 T N 1.298 115.837 114.554 -0.025 0.000 2.897 80 T HA 0.195 4.533 4.350 -0.020 0.000 0.294 80 T C -1.064 173.621 174.700 -0.026 0.000 1.004 80 T CA -1.283 60.802 62.100 -0.026 0.000 1.106 80 T CB 0.637 69.486 68.868 -0.031 0.000 0.949 80 T HN 0.146 nan 8.240 nan 0.000 0.520 81 P HA 0.092 nan 4.420 nan 0.000 0.227 81 P C -0.149 177.136 177.300 -0.026 0.000 1.161 81 P CA 0.412 63.497 63.100 -0.024 0.000 0.788 81 P CB 0.206 31.893 31.700 -0.021 0.000 0.822 82 V N -0.328 119.569 119.914 -0.029 0.000 3.049 82 V HA 0.320 4.428 4.120 -0.020 0.000 0.309 82 V C -0.374 175.699 176.094 -0.036 0.000 1.148 82 V CA -1.148 61.133 62.300 -0.031 0.000 0.990 82 V CB 1.961 33.765 31.823 -0.031 0.000 1.039 82 V HN -0.143 nan 8.190 nan 0.000 0.430 83 N N 2.380 121.057 118.700 -0.037 0.000 2.470 83 N HA 0.555 5.283 4.740 -0.020 0.000 0.268 83 N C -0.899 174.581 175.510 -0.049 0.000 1.136 83 N CA 0.113 53.137 53.050 -0.042 0.000 0.961 83 N CB 1.369 39.831 38.487 -0.042 0.000 1.067 83 N HN 0.609 nan 8.380 nan 0.000 0.468 84 I N 3.076 123.614 120.570 -0.053 0.000 2.436 84 I HA 0.297 4.455 4.170 -0.020 0.000 0.289 84 I C -0.334 175.740 176.117 -0.072 0.000 1.010 84 I CA -0.686 60.576 61.300 -0.062 0.000 1.098 84 I CB 1.788 39.753 38.000 -0.059 0.000 1.266 84 I HN 0.180 nan 8.210 nan 0.000 0.434 85 I N 5.651 126.168 120.570 -0.090 0.000 2.307 85 I HA 0.354 4.512 4.170 -0.020 0.000 0.289 85 I C 0.862 176.912 176.117 -0.113 0.000 1.021 85 I CA -0.003 61.233 61.300 -0.106 0.000 1.224 85 I CB 0.541 38.458 38.000 -0.138 0.000 1.376 85 I HN 0.604 nan 8.210 nan 0.000 0.470 86 G N 5.709 114.449 108.800 -0.101 0.000 2.543 86 G HA2 0.323 4.271 3.960 -0.020 0.000 0.290 86 G HA3 0.323 4.271 3.960 -0.020 0.000 0.290 86 G C 0.884 175.708 174.900 -0.128 0.000 1.310 86 G CA -0.514 44.524 45.100 -0.102 0.000 1.025 86 G HN 0.581 nan 8.290 nan 0.000 0.502 87 R N 0.135 120.558 120.500 -0.129 0.000 2.193 87 R HA -0.127 4.201 4.340 -0.020 0.000 0.229 87 R C 2.366 178.548 176.300 -0.196 0.000 1.110 87 R CA 1.299 57.296 56.100 -0.172 0.000 0.988 87 R CB -0.128 30.081 30.300 -0.152 0.000 0.871 87 R HN 0.706 nan 8.270 nan 0.000 0.458 88 N N 1.170 119.791 118.700 -0.133 0.000 2.166 88 N HA -0.190 4.538 4.740 -0.020 0.000 0.186 88 N C 1.568 177.000 175.510 -0.131 0.000 1.019 88 N CA 1.443 54.427 53.050 -0.111 0.000 0.856 88 N CB -0.263 38.192 38.487 -0.053 0.000 0.993 88 N HN 0.287 nan 8.380 nan 0.000 0.426 89 L N -0.693 120.449 121.223 -0.135 0.000 2.357 89 L HA 0.106 4.434 4.340 -0.020 0.000 0.211 89 L C 2.033 178.790 176.870 -0.188 0.000 1.075 89 L CA -0.048 54.712 54.840 -0.134 0.000 0.830 89 L CB -0.179 41.814 42.059 -0.110 0.000 0.996 89 L HN 0.002 nan 8.230 nan 0.000 0.467 90 L N 0.386 121.474 121.223 -0.225 0.000 2.042 90 L HA -0.202 4.126 4.340 -0.020 0.000 0.210 90 L C 2.890 179.581 176.870 -0.298 0.000 1.076 90 L CA 2.552 57.235 54.840 -0.262 0.000 0.749 90 L CB -1.458 40.454 42.059 -0.246 0.000 0.893 90 L HN 0.434 nan 8.230 nan 0.000 0.432 91 T N -3.903 110.393 114.554 -0.430 0.000 2.788 91 T HA -0.254 4.084 4.350 -0.020 0.000 0.268 91 T C 1.788 176.287 174.700 -0.336 0.000 1.044 91 T CA 1.236 62.938 62.100 -0.663 0.000 1.139 91 T CB -0.402 67.586 68.868 -1.466 0.000 0.867 91 T HN 0.392 nan 8.240 nan 0.000 0.454 92 Q N 0.997 120.670 119.800 -0.212 0.000 2.124 92 Q HA 0.034 4.362 4.340 -0.020 0.000 0.202 92 Q C 2.261 178.257 176.000 -0.007 0.000 0.977 92 Q CA 1.475 57.251 55.803 -0.045 0.000 0.850 92 Q CB -0.449 28.272 28.738 -0.028 0.000 0.901 92 Q HN 0.862 nan 8.270 nan 0.000 0.429 93 I N -3.673 116.855 120.570 -0.070 0.000 3.806 93 I HA 0.357 4.515 4.170 -0.020 0.000 0.321 93 I C 0.705 176.828 176.117 0.011 0.000 1.315 93 I CA 0.339 61.612 61.300 -0.045 0.000 1.148 93 I CB -0.303 37.566 38.000 -0.219 0.000 1.028 93 I HN 0.127 nan 8.210 nan 0.000 0.415 94 G N 2.441 111.250 108.800 0.015 0.000 2.249 94 G HA2 -0.352 3.596 3.960 -0.020 0.000 0.273 94 G HA3 -0.352 3.596 3.960 -0.020 0.000 0.273 94 G C 0.090 175.024 174.900 0.057 0.000 1.036 94 G CA 0.588 45.726 45.100 0.063 0.000 0.824 94 G HN 0.664 nan 8.290 nan 0.000 0.504 95 M N 1.682 121.270 119.600 -0.021 0.000 2.228 95 M HA 0.556 5.024 4.480 -0.020 0.000 0.351 95 M C 0.796 177.092 176.300 -0.007 0.000 1.233 95 M CA 0.856 56.155 55.300 -0.002 0.000 1.129 95 M CB 0.690 33.218 32.600 -0.121 0.000 1.604 95 M HN 0.611 nan 8.290 nan 0.000 0.457 96 T N 3.102 117.679 114.554 0.038 0.000 2.906 96 T HA 0.636 4.974 4.350 -0.020 0.000 0.295 96 T C -0.689 174.037 174.700 0.044 0.000 1.075 96 T CA -1.091 61.032 62.100 0.038 0.000 1.005 96 T CB 1.186 70.090 68.868 0.059 0.000 1.136 96 T HN 0.692 nan 8.240 nan 0.000 0.498 97 L N 1.924 123.177 121.223 0.051 0.000 2.325 97 L HA 0.578 4.906 4.340 -0.020 0.000 0.278 97 L C -0.187 176.743 176.870 0.100 0.000 1.023 97 L CA -0.923 53.960 54.840 0.071 0.000 0.811 97 L CB 1.345 43.451 42.059 0.078 0.000 1.249 97 L HN 0.728 nan 8.230 nan 0.000 0.431 98 N N 3.819 122.585 118.700 0.109 0.000 2.430 98 N HA 0.490 5.218 4.740 -0.020 0.000 0.290 98 N C -1.277 174.323 175.510 0.150 0.000 1.063 98 N CA -0.297 52.802 53.050 0.082 0.000 0.883 98 N CB 2.547 41.060 38.487 0.042 0.000 1.465 98 N HN 0.375 nan 8.380 nan 0.000 0.493 1002 Q N 0.839 120.585 119.800 -0.091 0.000 2.312 1002 Q HA 0.641 4.969 4.340 -0.020 0.000 0.263 1002 Q C -1.535 174.481 176.000 0.026 0.000 0.995 1002 Q CA -0.728 55.068 55.803 -0.012 0.000 0.853 1002 Q CB 1.979 30.718 28.738 0.003 0.000 1.300 1002 Q HN 0.319 nan 8.270 nan 0.000 0.448 1003 V N 2.792 122.745 119.914 0.064 0.000 2.577 1003 V HA 0.372 4.480 4.120 -0.020 0.000 0.303 1003 V C 0.112 176.251 176.094 0.076 0.000 1.042 1003 V CA -0.805 61.544 62.300 0.083 0.000 0.872 1003 V CB 1.445 33.336 31.823 0.113 0.000 0.998 1003 V HN 0.988 nan 8.190 nan 0.000 0.423 1004 T N 1.869 116.484 114.554 0.102 0.000 2.847 1004 T HA 0.643 4.981 4.350 -0.020 0.000 0.279 1004 T C 0.360 175.080 174.700 0.033 0.000 0.984 1004 T CA -0.529 61.634 62.100 0.105 0.000 0.988 1004 T CB 1.201 70.233 68.868 0.273 0.000 1.040 1004 T HN 0.390 nan 8.240 nan 0.000 0.528 1005 L N 0.087 121.225 121.223 -0.143 0.000 2.872 1005 L HA 0.323 4.651 4.340 -0.020 0.000 0.245 1005 L C 0.995 177.696 176.870 -0.282 0.000 1.211 1005 L CA -0.518 54.201 54.840 -0.202 0.000 1.013 1005 L CB -0.337 41.585 42.059 -0.229 0.000 1.326 1005 L HN 0.751 nan 8.230 nan 0.000 0.525 1006 W N 0.119 121.421 121.300 0.002 0.000 2.425 1006 W HA -0.053 4.595 4.660 -0.021 0.000 0.277 1006 W C 1.407 177.926 176.519 0.001 0.000 1.231 1006 W CA 0.177 57.523 57.345 0.002 0.000 1.248 1006 W CB 0.047 29.510 29.460 0.005 0.000 1.117 1006 W HN 0.154 nan 8.180 nan 0.000 0.568 1007 Q N -0.565 119.330 119.800 0.158 0.000 2.399 1007 Q HA 0.384 4.712 4.340 -0.020 0.000 0.276 1007 Q C -0.237 175.785 176.000 0.036 0.000 1.098 1007 Q CA -0.854 55.006 55.803 0.095 0.000 0.827 1007 Q CB 1.191 29.991 28.738 0.103 0.000 1.386 1007 Q HN -0.088 nan 8.270 nan 0.000 0.443 1008 R N 2.391 122.902 120.500 0.019 0.000 2.585 1008 R HA 0.121 4.449 4.340 -0.020 0.000 0.275 1008 R C -1.909 174.393 176.300 0.004 0.000 1.018 1008 R CA -0.924 55.174 56.100 -0.004 0.000 1.072 1008 R CB -0.083 30.212 30.300 -0.008 0.000 0.953 1008 R HN 0.411 nan 8.270 nan 0.000 0.419 1009 P HA 0.080 nan 4.420 nan 0.000 0.247 1009 P C -0.801 176.495 177.300 -0.007 0.000 1.756 1009 P CA 0.134 63.237 63.100 0.004 0.000 1.117 1009 P CB 0.233 31.928 31.700 -0.008 0.000 1.869 1010 L N 3.557 124.784 121.223 0.007 0.000 2.325 1010 L HA 0.583 4.911 4.340 -0.020 0.000 0.279 1010 L C 0.804 177.683 176.870 0.015 0.000 1.054 1010 L CA -0.938 53.901 54.840 -0.001 0.000 0.804 1010 L CB 1.662 43.722 42.059 0.003 0.000 1.200 1010 L HN 0.142 nan 8.230 nan 0.000 0.436 1011 V N -1.421 118.490 119.914 -0.004 0.000 3.078 1011 V HA 0.722 4.830 4.120 -0.020 0.000 0.311 1011 V C -0.129 175.968 176.094 0.005 0.000 1.138 1011 V CA -0.713 61.596 62.300 0.016 0.000 1.007 1011 V CB 1.803 33.614 31.823 -0.020 0.000 1.045 1011 V HN 0.785 nan 8.190 nan 0.000 0.432 1012 T N 1.493 116.063 114.554 0.026 0.000 2.837 1012 T HA 0.780 5.118 4.350 -0.020 0.000 0.285 1012 T C -0.190 174.518 174.700 0.012 0.000 0.984 1012 T CA -0.373 61.736 62.100 0.015 0.000 1.049 1012 T CB 0.996 69.878 68.868 0.024 0.000 0.947 1012 T HN 1.369 nan 8.240 nan 0.000 0.472 1013 I N -0.726 119.841 120.570 -0.005 0.000 2.846 1013 I HA 0.743 4.901 4.170 -0.020 0.000 0.307 1013 I C -0.724 175.387 176.117 -0.010 0.000 1.053 1013 I CA -1.405 59.889 61.300 -0.009 0.000 1.050 1013 I CB 2.378 40.359 38.000 -0.031 0.000 1.239 1013 I HN 0.630 nan 8.210 nan 0.000 0.439 1014 K N 5.495 125.890 120.400 -0.008 0.000 2.413 1014 K HA 0.686 4.994 4.320 -0.020 0.000 0.257 1014 K C -1.845 174.743 176.600 -0.021 0.000 0.946 1014 K CA -0.696 55.584 56.287 -0.012 0.000 0.823 1014 K CB 2.174 34.671 32.500 -0.004 0.000 1.109 1014 K HN 0.844 nan 8.250 nan 0.000 0.427 1015 I N 2.590 123.140 120.570 -0.034 0.000 2.610 1015 I HA 0.338 4.496 4.170 -0.020 0.000 0.289 1015 I C 0.271 176.353 176.117 -0.058 0.000 1.163 1015 I CA 0.097 61.369 61.300 -0.047 0.000 1.044 1015 I CB 1.748 39.711 38.000 -0.062 0.000 1.251 1015 I HN 0.880 nan 8.210 nan 0.000 0.424 1016 G N 4.589 113.355 108.800 -0.057 0.000 2.225 1016 G HA2 -0.133 3.815 3.960 -0.020 0.000 0.267 1016 G HA3 -0.133 3.815 3.960 -0.020 0.000 0.267 1016 G C 1.055 175.930 174.900 -0.041 0.000 1.024 1016 G CA 0.496 45.560 45.100 -0.060 0.000 0.784 1016 G HN 2.143 nan 8.290 nan 0.000 0.507 1017 G N -2.107 106.675 108.800 -0.030 0.000 2.162 1017 G HA2 -0.244 3.704 3.960 -0.020 0.000 0.260 1017 G HA3 -0.244 3.704 3.960 -0.020 0.000 0.260 1017 G C 0.217 175.103 174.900 -0.022 0.000 0.976 1017 G CA 1.234 46.321 45.100 -0.021 0.000 0.655 1017 G HN 1.195 nan 8.290 nan 0.000 0.533 1018 Q N -0.730 119.052 119.800 -0.029 0.000 2.348 1018 Q HA 0.746 5.074 4.340 -0.020 0.000 0.271 1018 Q C -0.137 175.848 176.000 -0.025 0.000 1.067 1018 Q CA -0.848 54.938 55.803 -0.028 0.000 0.839 1018 Q CB 1.983 30.699 28.738 -0.037 0.000 1.354 1018 Q HN 0.312 nan 8.270 nan 0.000 0.447 1019 L N 1.662 122.873 121.223 -0.020 0.000 2.307 1019 L HA 0.586 4.914 4.340 -0.020 0.000 0.284 1019 L C -0.300 176.558 176.870 -0.019 0.000 1.023 1019 L CA -0.482 54.348 54.840 -0.016 0.000 0.810 1019 L CB 1.033 43.087 42.059 -0.009 0.000 1.231 1019 L HN 0.431 nan 8.230 nan 0.000 0.423 1020 K N 1.959 122.346 120.400 -0.021 0.000 2.509 1020 K HA 0.524 4.832 4.320 -0.020 0.000 0.266 1020 K C -1.296 175.292 176.600 -0.020 0.000 0.987 1020 K CA -0.960 55.313 56.287 -0.024 0.000 0.868 1020 K CB 2.780 35.259 32.500 -0.034 0.000 1.421 1020 K HN 0.458 nan 8.250 nan 0.000 0.444 1021 E N 0.367 120.555 120.200 -0.020 0.000 2.191 1021 E HA 0.628 4.966 4.350 -0.020 0.000 0.274 1021 E C -1.319 175.264 176.600 -0.030 0.000 0.948 1021 E CA -0.733 55.657 56.400 -0.018 0.000 0.802 1021 E CB 2.011 31.704 29.700 -0.011 0.000 1.137 1021 E HN 0.587 nan 8.360 nan 0.000 0.397 1022 A N 2.416 125.214 122.820 -0.036 0.000 2.556 1022 A HA 0.563 4.871 4.320 -0.020 0.000 0.294 1022 A C -1.736 175.814 177.584 -0.057 0.000 1.091 1022 A CA -0.692 51.315 52.037 -0.050 0.000 0.704 1022 A CB 1.194 20.156 19.000 -0.062 0.000 1.300 1022 A HN 0.467 nan 8.150 nan 0.000 0.406 1023 L N 1.189 122.374 121.223 -0.063 0.000 2.275 1023 L HA 0.534 4.862 4.340 -0.020 0.000 0.288 1023 L C -0.952 175.864 176.870 -0.090 0.000 1.046 1023 L CA -0.555 54.245 54.840 -0.066 0.000 0.805 1023 L CB 0.948 42.971 42.059 -0.059 0.000 1.193 1023 L HN 0.560 nan 8.230 nan 0.000 0.426 1024 L N 5.133 126.295 121.223 -0.102 0.000 2.456 1024 L HA 0.221 4.549 4.340 -0.020 0.000 0.277 1024 L C -0.217 176.589 176.870 -0.107 0.000 1.124 1024 L CA 0.493 55.253 54.840 -0.133 0.000 0.880 1024 L CB -0.231 41.740 42.059 -0.145 0.000 1.192 1024 L HN 0.539 nan 8.230 nan 0.000 0.463 1025 D N 1.416 121.751 120.400 -0.108 0.000 2.446 1025 D HA 0.140 4.768 4.640 -0.020 0.000 0.251 1025 D C 1.224 177.467 176.300 -0.095 0.000 1.137 1025 D CA -0.109 53.835 54.000 -0.093 0.000 0.890 1025 D CB 1.182 41.932 40.800 -0.083 0.000 1.071 1025 D HN 0.624 nan 8.370 nan 0.000 0.528 1026 T N -0.263 114.236 114.554 -0.092 0.000 3.007 1026 T HA -0.004 4.334 4.350 -0.020 0.000 0.270 1026 T C 1.676 176.329 174.700 -0.079 0.000 1.107 1026 T CA 0.782 62.828 62.100 -0.090 0.000 1.118 1026 T CB 0.045 68.864 68.868 -0.082 0.000 0.889 1026 T HN 0.291 nan 8.240 nan 0.000 0.506 1027 G N 0.559 109.315 108.800 -0.075 0.000 2.985 1027 G HA2 0.512 4.460 3.960 -0.020 0.000 0.209 1027 G HA3 0.512 4.460 3.960 -0.020 0.000 0.209 1027 G C 0.399 175.264 174.900 -0.058 0.000 1.165 1027 G CA 0.034 45.095 45.100 -0.065 0.000 0.776 1027 G HN 0.828 nan 8.290 nan 0.000 0.541 1028 A N 0.305 123.087 122.820 -0.063 0.000 2.288 1028 A HA 0.556 4.864 4.320 -0.020 0.000 0.320 1028 A C 0.556 178.107 177.584 -0.056 0.000 1.217 1028 A CA -0.542 51.462 52.037 -0.056 0.000 0.840 1028 A CB 1.005 19.969 19.000 -0.060 0.000 1.179 1028 A HN 0.056 nan 8.150 nan 0.000 0.504 1029 D N 0.827 121.202 120.400 -0.041 0.000 2.194 1029 D HA -0.008 4.620 4.640 -0.020 0.000 0.204 1029 D C -0.187 176.090 176.300 -0.038 0.000 0.964 1029 D CA 1.231 55.209 54.000 -0.037 0.000 0.846 1029 D CB 0.323 41.111 40.800 -0.020 0.000 0.962 1029 D HN 0.587 nan 8.370 nan 0.000 0.490 1030 D N -0.026 120.355 120.400 -0.032 0.000 2.374 1030 D HA 0.265 4.893 4.640 -0.020 0.000 0.239 1030 D C -0.248 176.030 176.300 -0.037 0.000 0.991 1030 D CA -0.261 53.723 54.000 -0.026 0.000 0.960 1030 D CB 1.735 42.530 40.800 -0.009 0.000 1.284 1030 D HN -0.274 nan 8.370 nan 0.000 0.512 1031 T N 0.476 115.011 114.554 -0.032 0.000 2.767 1031 T HA 0.412 4.750 4.350 -0.020 0.000 0.288 1031 T C -0.479 174.204 174.700 -0.028 0.000 0.963 1031 T CA -0.472 61.603 62.100 -0.040 0.000 1.019 1031 T CB 1.136 69.978 68.868 -0.043 0.000 0.923 1031 T HN 0.088 nan 8.240 nan 0.000 0.468 1032 V N 6.240 126.132 119.914 -0.037 0.000 2.577 1032 V HA 0.638 4.746 4.120 -0.020 0.000 0.303 1032 V C -1.362 174.705 176.094 -0.044 0.000 1.042 1032 V CA -0.789 61.491 62.300 -0.033 0.000 0.872 1032 V CB 1.162 32.966 31.823 -0.032 0.000 0.998 1032 V HN 0.763 nan 8.190 nan 0.000 0.423 1033 L N 5.924 127.119 121.223 -0.046 0.000 2.342 1033 L HA 0.628 4.956 4.340 -0.020 0.000 0.271 1033 L C 0.440 177.275 176.870 -0.059 0.000 1.008 1033 L CA -0.822 53.984 54.840 -0.056 0.000 0.818 1033 L CB 1.938 43.957 42.059 -0.066 0.000 1.296 1033 L HN 0.779 nan 8.230 nan 0.000 0.427 1034 E N 1.187 121.353 120.200 -0.057 0.000 2.442 1034 E HA 0.003 4.341 4.350 -0.020 0.000 0.260 1034 E C -0.424 176.136 176.600 -0.066 0.000 1.148 1034 E CA -0.657 55.709 56.400 -0.056 0.000 0.976 1034 E CB 0.648 30.319 29.700 -0.048 0.000 0.967 1034 E HN 0.366 nan 8.360 nan 0.000 0.454 1035 E N 1.339 121.499 120.200 -0.066 0.000 2.480 1035 E HA 0.002 4.340 4.350 -0.020 0.000 0.258 1035 E C -0.122 176.434 176.600 -0.073 0.000 0.984 1035 E CA 0.593 56.947 56.400 -0.076 0.000 0.930 1035 E CB 0.270 29.927 29.700 -0.071 0.000 0.936 1035 E HN 0.540 nan 8.360 nan 0.000 0.466 1036 M N 0.309 119.856 119.600 -0.089 0.000 2.721 1036 M HA 0.310 4.777 4.480 -0.020 0.000 0.271 1036 M C -0.557 175.683 176.300 -0.101 0.000 1.259 1036 M CA -0.916 54.331 55.300 -0.088 0.000 0.835 1036 M CB 1.703 34.245 32.600 -0.097 0.000 1.689 1036 M HN 0.102 nan 8.290 nan 0.000 0.470 1037 S N 1.624 117.274 115.700 -0.084 0.000 2.416 1037 S HA 0.545 5.003 4.470 -0.020 0.000 0.302 1037 S C -1.151 173.379 174.600 -0.116 0.000 1.120 1037 S CA -0.438 57.719 58.200 -0.071 0.000 1.067 1037 S CB -0.424 62.753 63.200 -0.039 0.000 1.057 1037 S HN 0.485 nan 8.310 nan 0.000 0.518 1038 L N 7.546 128.666 121.223 -0.172 0.000 2.362 1038 L HA 0.693 5.021 4.340 -0.020 0.000 0.275 1038 L C -2.045 174.773 176.870 -0.087 0.000 0.998 1038 L CA -1.858 52.795 54.840 -0.311 0.000 0.820 1038 L CB 1.897 43.435 42.059 -0.869 0.000 1.270 1038 L HN 0.506 nan 8.230 nan 0.000 0.415 1039 P HA 0.654 nan 4.420 nan 0.000 0.279 1039 P C -0.247 177.225 177.300 0.287 0.000 1.252 1039 P CA -0.102 63.080 63.100 0.138 0.000 0.811 1039 P CB 1.683 33.425 31.700 0.070 0.000 1.035 1040 G N 0.398 109.364 108.800 0.277 0.000 2.498 1040 G HA2 -0.090 3.858 3.960 -0.020 0.000 0.651 1040 G HA3 -0.090 3.858 3.960 -0.020 0.000 0.651 1040 G C -1.136 173.906 174.900 0.238 0.000 1.284 1040 G CA -0.859 44.395 45.100 0.256 0.000 0.950 1040 G HN 0.782 nan 8.290 nan 0.000 0.511 1041 R N 0.021 120.572 120.500 0.085 0.000 2.457 1041 R HA 0.649 4.977 4.340 -0.020 0.000 0.284 1041 R C 0.044 176.242 176.300 -0.170 0.000 1.024 1041 R CA -0.480 55.554 56.100 -0.109 0.000 1.025 1041 R CB 0.610 30.834 30.300 -0.126 0.000 1.063 1041 R HN 0.825 nan 8.270 nan 0.000 0.493 1042 W N 2.061 123.144 121.300 -0.361 0.000 3.083 1042 W HA 0.486 5.134 4.660 -0.020 0.000 0.333 1042 W C -1.638 174.710 176.519 -0.284 0.000 1.217 1042 W CA -1.077 55.944 57.345 -0.539 0.000 1.170 1042 W CB 0.807 29.608 29.460 -1.099 0.000 1.437 1042 W HN 0.333 nan 8.180 nan 0.000 0.557 1043 K N 1.754 122.235 120.400 0.135 0.000 2.270 1043 K HA 0.456 4.764 4.320 -0.020 0.000 0.255 1043 K C -2.570 174.241 176.600 0.350 0.000 0.936 1043 K CA -1.740 54.597 56.287 0.083 0.000 0.809 1043 K CB 2.525 35.027 32.500 0.003 0.000 1.131 1043 K HN -0.080 nan 8.250 nan 0.000 0.427 1044 P HA 0.089 nan 4.420 nan 0.000 0.271 1044 P C -1.189 176.205 177.300 0.157 0.000 1.218 1044 P CA -0.211 63.087 63.100 0.329 0.000 0.780 1044 P CB 0.647 32.512 31.700 0.275 0.000 0.901 1045 K N 1.847 122.315 120.400 0.112 0.000 2.568 1045 K HA 0.518 4.826 4.320 -0.020 0.000 0.273 1045 K C -1.539 175.104 176.600 0.072 0.000 0.951 1045 K CA -0.699 55.638 56.287 0.082 0.000 0.854 1045 K CB 1.202 33.745 32.500 0.072 0.000 1.424 1045 K HN 0.268 nan 8.250 nan 0.000 0.427 1046 M N 5.106 124.762 119.600 0.092 0.000 2.227 1046 M HA 0.426 4.894 4.480 -0.020 0.000 0.335 1046 M C -0.196 176.177 176.300 0.123 0.000 1.053 1046 M CA -0.757 54.623 55.300 0.133 0.000 0.973 1046 M CB 0.491 33.235 32.600 0.240 0.000 1.623 1046 M HN 0.602 nan 8.290 nan 0.000 0.434 1047 I N -0.406 120.230 120.570 0.110 0.000 2.569 1047 I HA 0.995 5.153 4.170 -0.020 0.000 0.296 1047 I C -0.022 176.170 176.117 0.125 0.000 1.028 1047 I CA -0.700 60.653 61.300 0.088 0.000 1.082 1047 I CB 2.320 40.345 38.000 0.042 0.000 1.264 1047 I HN 0.631 nan 8.210 nan 0.000 0.429 1048 G N 2.447 111.307 108.800 0.099 0.000 2.461 1048 G HA2 0.803 4.751 3.960 -0.020 0.000 0.329 1048 G HA3 0.803 4.751 3.960 -0.020 0.000 0.329 1048 G C -0.570 174.360 174.900 0.050 0.000 1.170 1048 G CA -0.485 44.678 45.100 0.104 0.000 0.935 1048 G HN 1.136 nan 8.290 nan 0.000 0.492 1049 G N -0.995 107.831 108.800 0.043 0.000 2.731 1049 G HA2 0.404 4.352 3.960 -0.020 0.000 0.309 1049 G HA3 0.404 4.352 3.960 -0.020 0.000 0.309 1049 G C 0.348 175.248 174.900 0.000 0.000 1.273 1049 G CA -0.434 44.669 45.100 0.006 0.000 0.798 1049 G HN 0.411 nan 8.290 nan 0.000 0.509 1050 I N 1.206 121.761 120.570 -0.025 0.000 2.163 1050 I HA -0.006 4.152 4.170 -0.020 0.000 0.243 1050 I C 2.812 178.922 176.117 -0.011 0.000 1.085 1050 I CA 2.413 63.696 61.300 -0.029 0.000 1.347 1050 I CB -0.398 37.569 38.000 -0.055 0.000 1.044 1050 I HN 0.568 nan 8.210 nan 0.000 0.408 1051 G N -1.356 107.435 108.800 -0.014 0.000 2.920 1051 G HA2 0.430 4.378 3.960 -0.020 0.000 0.208 1051 G HA3 0.430 4.378 3.960 -0.020 0.000 0.208 1051 G C 0.805 175.749 174.900 0.075 0.000 1.159 1051 G CA 0.651 45.766 45.100 0.025 0.000 0.784 1051 G HN 0.771 nan 8.290 nan 0.000 0.535 1052 G N -0.422 108.431 108.800 0.088 0.000 2.225 1052 G HA2 0.261 4.209 3.960 -0.020 0.000 0.203 1052 G HA3 0.261 4.209 3.960 -0.020 0.000 0.203 1052 G C -0.402 174.655 174.900 0.263 0.000 1.335 1052 G CA -0.437 44.767 45.100 0.174 0.000 1.183 1052 G HN 0.833 nan 8.290 nan 0.000 0.488 1053 F N 0.319 120.266 119.950 -0.005 0.000 2.575 1053 F HA 0.914 5.429 4.527 -0.021 0.000 0.330 1053 F C 0.159 175.956 175.800 -0.004 0.000 1.056 1053 F CA -1.312 56.684 58.000 -0.006 0.000 0.964 1053 F CB 1.829 40.828 39.000 -0.002 0.000 1.258 1053 F HN 0.781 nan 8.300 nan 0.000 0.484 1054 I N -0.474 120.036 120.570 -0.100 0.000 2.865 1054 I HA 0.504 4.662 4.170 -0.020 0.000 0.302 1054 I C -1.590 174.425 176.117 -0.170 0.000 1.140 1054 I CA -1.157 59.999 61.300 -0.240 0.000 1.021 1054 I CB 2.339 40.267 38.000 -0.120 0.000 1.233 1054 I HN 0.733 nan 8.210 nan 0.000 0.427 1055 K N 4.190 124.479 120.400 -0.186 0.000 2.183 1055 K HA 0.671 4.979 4.320 -0.020 0.000 0.274 1055 K C -0.947 175.606 176.600 -0.077 0.000 1.009 1055 K CA -0.525 55.708 56.287 -0.091 0.000 0.888 1055 K CB 1.651 34.102 32.500 -0.082 0.000 1.078 1055 K HN 0.694 nan 8.250 nan 0.000 0.459 1056 V N 0.978 120.866 119.914 -0.043 0.000 3.074 1056 V HA 0.623 4.731 4.120 -0.020 0.000 0.314 1056 V C -0.716 175.335 176.094 -0.071 0.000 1.117 1056 V CA -1.298 60.963 62.300 -0.065 0.000 1.014 1056 V CB 1.677 33.482 31.823 -0.030 0.000 1.057 1056 V HN 0.748 nan 8.190 nan 0.000 0.438 1057 R N 1.507 121.907 120.500 -0.168 0.000 2.312 1057 R HA 0.487 4.815 4.340 -0.020 0.000 0.311 1057 R C -0.485 175.811 176.300 -0.007 0.000 1.004 1057 R CA -0.359 55.589 56.100 -0.254 0.000 0.902 1057 R CB 1.454 31.241 30.300 -0.856 0.000 1.073 1057 R HN 0.878 nan 8.270 nan 0.000 0.457 1058 Q N 3.292 123.152 119.800 0.100 0.000 2.314 1058 Q HA 0.229 4.557 4.340 -0.020 0.000 0.259 1058 Q C -1.508 174.533 176.000 0.069 0.000 0.951 1058 Q CA -0.537 55.332 55.803 0.110 0.000 0.909 1058 Q CB 0.840 29.637 28.738 0.099 0.000 1.236 1058 Q HN 0.533 nan 8.270 nan 0.000 0.444 1059 Y N 2.308 122.674 120.300 0.110 0.000 2.352 1059 Y HA 0.346 4.884 4.550 -0.020 0.000 0.339 1059 Y C -0.412 175.528 175.900 0.067 0.000 0.992 1059 Y CA -0.695 57.471 58.100 0.109 0.000 1.100 1059 Y CB 1.650 40.157 38.460 0.079 0.000 1.192 1059 Y HN 0.622 nan 8.280 nan 0.000 0.458 1060 D N 1.883 122.402 120.400 0.197 0.000 2.340 1060 D HA 0.243 4.871 4.640 -0.020 0.000 0.243 1060 D C -0.447 175.921 176.300 0.114 0.000 0.988 1060 D CA -0.360 53.714 54.000 0.123 0.000 0.959 1060 D CB 1.075 41.923 40.800 0.081 0.000 1.226 1060 D HN 0.414 nan 8.370 nan 0.000 0.509 1061 Q N -0.193 119.655 119.800 0.079 0.000 2.468 1061 Q HA -0.160 4.168 4.340 -0.020 0.000 0.289 1061 Q C -0.546 175.491 176.000 0.063 0.000 1.299 1061 Q CA 0.650 56.491 55.803 0.064 0.000 0.838 1061 Q CB -1.435 27.338 28.738 0.059 0.000 1.195 1061 Q HN 0.431 nan 8.270 nan 0.000 0.456 1062 I N 1.012 121.617 120.570 0.059 0.000 2.353 1062 I HA 0.251 4.409 4.170 -0.020 0.000 0.293 1062 I C 0.758 176.884 176.117 0.014 0.000 0.992 1062 I CA -1.079 60.241 61.300 0.033 0.000 1.268 1062 I CB 1.112 39.121 38.000 0.016 0.000 1.387 1062 I HN 0.191 nan 8.210 nan 0.000 0.478 1063 L N 8.252 129.479 121.223 0.006 0.000 2.290 1063 L HA 0.473 4.801 4.340 -0.020 0.000 0.284 1063 L C -0.508 176.358 176.870 -0.007 0.000 1.078 1063 L CA 0.462 55.304 54.840 0.005 0.000 0.815 1063 L CB 0.316 42.379 42.059 0.008 0.000 1.162 1063 L HN 0.357 nan 8.230 nan 0.000 0.435 1064 I N 4.498 125.066 120.570 -0.003 0.000 2.545 1064 I HA 0.343 4.501 4.170 -0.020 0.000 0.292 1064 I C -0.664 175.457 176.117 0.007 0.000 1.040 1064 I CA -0.656 60.639 61.300 -0.010 0.000 1.068 1064 I CB 2.116 40.102 38.000 -0.022 0.000 1.251 1064 I HN 0.608 nan 8.210 nan 0.000 0.424 1065 E N 6.696 126.902 120.200 0.010 0.000 2.102 1065 E HA 0.471 4.809 4.350 -0.020 0.000 0.263 1065 E C -0.964 175.660 176.600 0.039 0.000 0.894 1065 E CA -0.332 56.088 56.400 0.033 0.000 0.746 1065 E CB 1.774 31.488 29.700 0.024 0.000 1.129 1065 E HN 0.397 nan 8.360 nan 0.000 0.416 1066 I N 2.107 122.714 120.570 0.062 0.000 2.312 1066 I HA 0.099 4.257 4.170 -0.020 0.000 0.290 1066 I C 0.387 176.605 176.117 0.168 0.000 1.008 1066 I CA -0.781 60.540 61.300 0.035 0.000 1.226 1066 I CB 1.272 39.225 38.000 -0.078 0.000 1.371 1066 I HN 0.718 nan 8.210 nan 0.000 0.468 1067 C N 6.175 125.574 119.300 0.165 0.000 3.989 1067 C HA -0.190 4.258 4.460 -0.020 0.000 0.297 1067 C C 1.585 176.796 174.990 0.367 0.000 1.435 1067 C CA 0.880 60.077 59.018 0.298 0.000 2.040 1067 C CB -2.418 25.622 27.740 0.500 0.000 1.308 1067 C HN 1.304 nan 8.230 nan 0.000 0.704 1068 G N 0.121 109.031 108.800 0.182 0.000 2.148 1068 G HA2 -0.240 3.708 3.960 -0.020 0.000 0.254 1068 G HA3 -0.240 3.708 3.960 -0.020 0.000 0.254 1068 G C -0.353 174.485 174.900 -0.104 0.000 0.981 1068 G CA 0.758 45.877 45.100 0.033 0.000 0.670 1068 G HN 1.002 nan 8.290 nan 0.000 0.528 1069 H N -0.017 119.099 119.070 0.076 0.000 2.489 1069 H HA 0.602 5.146 4.556 -0.020 0.000 0.343 1069 H C 0.219 175.568 175.328 0.035 0.000 1.086 1069 H CA -0.550 55.539 56.048 0.068 0.000 1.198 1069 H CB 1.208 31.034 29.762 0.105 0.000 1.490 1069 H HN 0.212 nan 8.280 nan 0.000 0.504 1070 K N 1.809 122.274 120.400 0.109 0.000 2.205 1070 K HA 0.748 5.056 4.320 -0.020 0.000 0.279 1070 K C -0.647 175.994 176.600 0.069 0.000 1.027 1070 K CA -0.601 55.727 56.287 0.067 0.000 0.932 1070 K CB 1.304 33.828 32.500 0.040 0.000 1.032 1070 K HN 0.676 nan 8.250 nan 0.000 0.466 1071 A N 3.307 126.153 122.820 0.043 0.000 2.572 1071 A HA 0.644 4.952 4.320 -0.020 0.000 0.295 1071 A C -1.209 176.388 177.584 0.022 0.000 1.072 1071 A CA -0.774 51.282 52.037 0.032 0.000 0.691 1071 A CB 1.074 20.081 19.000 0.011 0.000 1.291 1071 A HN 0.640 nan 8.150 nan 0.000 0.404 1072 I N 1.173 121.758 120.570 0.025 0.000 2.465 1072 I HA 0.725 4.883 4.170 -0.020 0.000 0.291 1072 I C 0.547 176.679 176.117 0.026 0.000 1.014 1072 I CA -0.270 61.045 61.300 0.026 0.000 1.093 1072 I CB 2.177 40.197 38.000 0.032 0.000 1.267 1072 I HN 1.005 nan 8.210 nan 0.000 0.431 1073 G N 3.210 112.026 108.800 0.026 0.000 2.428 1073 G HA2 0.286 4.234 3.960 -0.020 0.000 0.304 1073 G HA3 0.286 4.234 3.960 -0.020 0.000 0.304 1073 G C -1.281 173.644 174.900 0.042 0.000 1.303 1073 G CA -0.512 44.606 45.100 0.030 0.000 0.825 1073 G HN 0.357 nan 8.290 nan 0.000 0.484 1074 T N 0.239 114.820 114.554 0.044 0.000 2.851 1074 T HA 0.501 4.839 4.350 -0.020 0.000 0.298 1074 T C -0.242 174.490 174.700 0.054 0.000 0.977 1074 T CA 0.051 62.188 62.100 0.063 0.000 1.126 1074 T CB 1.330 70.231 68.868 0.055 0.000 0.916 1074 T HN 0.572 nan 8.240 nan 0.000 0.529 1075 V N 4.904 124.870 119.914 0.086 0.000 2.577 1075 V HA 0.403 4.511 4.120 -0.020 0.000 0.303 1075 V C -0.341 175.816 176.094 0.106 0.000 1.042 1075 V CA -0.879 61.456 62.300 0.058 0.000 0.872 1075 V CB 1.735 33.568 31.823 0.016 0.000 0.998 1075 V HN 0.720 nan 8.190 nan 0.000 0.423 1076 L N 5.350 126.608 121.223 0.058 0.000 2.289 1076 L HA 0.657 4.985 4.340 -0.020 0.000 0.285 1076 L C -0.561 176.326 176.870 0.027 0.000 1.049 1076 L CA -0.733 54.143 54.840 0.060 0.000 0.804 1076 L CB 1.680 43.756 42.059 0.028 0.000 1.195 1076 L HN 0.316 nan 8.230 nan 0.000 0.428 1077 V N 2.389 122.324 119.914 0.035 0.000 2.417 1077 V HA 0.930 5.038 4.120 -0.020 0.000 0.291 1077 V C 0.431 176.482 176.094 -0.071 0.000 1.024 1077 V CA -0.172 62.113 62.300 -0.025 0.000 0.861 1077 V CB 1.315 33.130 31.823 -0.014 0.000 0.985 1077 V HN 1.017 nan 8.190 nan 0.000 0.436 1078 G N 4.995 113.750 108.800 -0.075 0.000 2.341 1078 G HA2 0.404 4.352 3.960 -0.020 0.000 0.299 1078 G HA3 0.404 4.352 3.960 -0.020 0.000 0.299 1078 G C -3.064 171.792 174.900 -0.073 0.000 1.274 1078 G CA -0.474 44.573 45.100 -0.087 0.000 0.853 1078 G HN 0.392 nan 8.290 nan 0.000 0.493 1079 P HA 0.193 nan 4.420 nan 0.000 0.232 1079 P C 0.156 177.424 177.300 -0.053 0.000 1.738 1079 P CA 0.330 63.394 63.100 -0.060 0.000 0.948 1079 P CB -0.752 30.911 31.700 -0.063 0.000 1.943 1080 T N 1.088 115.611 114.554 -0.053 0.000 2.899 1080 T HA 0.270 4.608 4.350 -0.020 0.000 0.284 1080 T C -1.425 173.245 174.700 -0.049 0.000 1.004 1080 T CA -1.294 60.774 62.100 -0.053 0.000 1.043 1080 T CB 0.605 69.441 68.868 -0.053 0.000 1.013 1080 T HN 0.039 nan 8.240 nan 0.000 0.518 1081 P HA 0.208 nan 4.420 nan 0.000 0.230 1081 P C -0.476 176.798 177.300 -0.043 0.000 1.168 1081 P CA 0.229 63.301 63.100 -0.047 0.000 0.793 1081 P CB 0.400 32.058 31.700 -0.070 0.000 0.851 1082 V N 0.024 119.908 119.914 -0.050 0.000 2.888 1082 V HA 0.261 4.369 4.120 -0.020 0.000 0.309 1082 V C -0.532 175.533 176.094 -0.050 0.000 1.114 1082 V CA -1.108 61.164 62.300 -0.046 0.000 0.940 1082 V CB 2.090 33.883 31.823 -0.049 0.000 1.021 1082 V HN -0.135 nan 8.190 nan 0.000 0.426 1083 N N 3.712 122.384 118.700 -0.047 0.000 2.468 1083 N HA 0.325 5.053 4.740 -0.020 0.000 0.265 1083 N C -0.827 174.649 175.510 -0.057 0.000 1.199 1083 N CA -0.082 52.937 53.050 -0.051 0.000 0.928 1083 N CB 0.931 39.389 38.487 -0.050 0.000 1.059 1083 N HN 0.415 nan 8.380 nan 0.000 0.467 1084 I N 3.622 124.156 120.570 -0.060 0.000 2.406 1084 I HA 0.334 4.492 4.170 -0.020 0.000 0.290 1084 I C -0.039 176.034 176.117 -0.073 0.000 0.999 1084 I CA -0.636 60.625 61.300 -0.066 0.000 1.124 1084 I CB 1.512 39.475 38.000 -0.062 0.000 1.289 1084 I HN 0.210 nan 8.210 nan 0.000 0.441 1085 I N 5.607 126.123 120.570 -0.089 0.000 2.307 1085 I HA 0.393 4.551 4.170 -0.020 0.000 0.289 1085 I C 0.864 176.915 176.117 -0.110 0.000 1.021 1085 I CA -0.100 61.138 61.300 -0.104 0.000 1.224 1085 I CB 0.796 38.715 38.000 -0.135 0.000 1.376 1085 I HN 0.581 nan 8.210 nan 0.000 0.470 1086 G N 5.730 114.472 108.800 -0.097 0.000 2.568 1086 G HA2 0.377 4.325 3.960 -0.020 0.000 0.293 1086 G HA3 0.377 4.325 3.960 -0.020 0.000 0.293 1086 G C 0.869 175.697 174.900 -0.120 0.000 1.347 1086 G CA -0.519 44.523 45.100 -0.097 0.000 1.039 1086 G HN 0.570 nan 8.290 nan 0.000 0.523 1087 R N 0.172 120.601 120.500 -0.118 0.000 2.152 1087 R HA -0.126 4.202 4.340 -0.020 0.000 0.232 1087 R C 2.313 178.505 176.300 -0.179 0.000 1.117 1087 R CA 1.344 57.349 56.100 -0.159 0.000 0.981 1087 R CB -0.156 30.058 30.300 -0.143 0.000 0.870 1087 R HN 0.694 nan 8.270 nan 0.000 0.451 1088 N N 1.167 119.796 118.700 -0.118 0.000 2.289 1088 N HA -0.183 4.545 4.740 -0.020 0.000 0.184 1088 N C 1.484 176.927 175.510 -0.113 0.000 1.016 1088 N CA 1.381 54.373 53.050 -0.096 0.000 0.872 1088 N CB -0.135 38.326 38.487 -0.044 0.000 0.973 1088 N HN 0.305 nan 8.380 nan 0.000 0.433 1089 L N -0.230 120.918 121.223 -0.124 0.000 2.470 1089 L HA 0.232 4.560 4.340 -0.020 0.000 0.219 1089 L C 2.376 179.143 176.870 -0.172 0.000 1.071 1089 L CA -0.019 54.748 54.840 -0.122 0.000 0.850 1089 L CB -0.064 41.935 42.059 -0.099 0.000 1.040 1089 L HN -0.017 nan 8.230 nan 0.000 0.475 1090 L N 0.177 121.274 121.223 -0.210 0.000 2.083 1090 L HA -0.179 4.149 4.340 -0.020 0.000 0.209 1090 L C 2.733 179.433 176.870 -0.283 0.000 1.083 1090 L CA 1.930 56.623 54.840 -0.246 0.000 0.752 1090 L CB -0.953 40.966 42.059 -0.233 0.000 0.899 1090 L HN 0.438 nan 8.230 nan 0.000 0.433 1091 T N -3.810 110.502 114.554 -0.404 0.000 2.962 1091 T HA -0.184 4.154 4.350 -0.020 0.000 0.270 1091 T C 1.723 176.221 174.700 -0.337 0.000 1.088 1091 T CA 0.824 62.540 62.100 -0.640 0.000 1.127 1091 T CB -0.127 67.925 68.868 -1.359 0.000 0.883 1091 T HN 0.386 nan 8.240 nan 0.000 0.493 1092 Q N 0.738 120.424 119.800 -0.190 0.000 2.187 1092 Q HA 0.178 4.506 4.340 -0.020 0.000 0.199 1092 Q C 2.184 178.182 176.000 -0.002 0.000 0.957 1092 Q CA 1.073 56.853 55.803 -0.039 0.000 0.857 1092 Q CB -0.222 28.505 28.738 -0.017 0.000 0.929 1092 Q HN 0.832 nan 8.270 nan 0.000 0.453 1093 I N -3.778 116.757 120.570 -0.059 0.000 3.810 1093 I HA 0.370 4.528 4.170 -0.020 0.000 0.322 1093 I C 0.689 176.804 176.117 -0.004 0.000 1.288 1093 I CA 0.340 61.615 61.300 -0.042 0.000 1.143 1093 I CB -0.220 37.667 38.000 -0.188 0.000 1.012 1093 I HN 0.104 nan 8.210 nan 0.000 0.423 1094 G N 1.677 110.478 108.800 0.001 0.000 2.246 1094 G HA2 -0.307 3.641 3.960 -0.020 0.000 0.273 1094 G HA3 -0.307 3.641 3.960 -0.020 0.000 0.273 1094 G C 0.212 175.134 174.900 0.036 0.000 1.055 1094 G CA 0.134 45.259 45.100 0.042 0.000 0.851 1094 G HN 0.599 nan 8.290 nan 0.000 0.500 1095 C N 1.764 121.047 119.300 -0.029 0.000 2.648 1095 C HA 0.681 5.129 4.460 -0.020 0.000 0.419 1095 C C 1.322 176.307 174.990 -0.009 0.000 1.352 1095 C CA 0.735 59.749 59.018 -0.006 0.000 1.816 1095 C CB -0.780 26.897 27.740 -0.104 0.000 2.598 1095 C HN 1.018 nan 8.230 nan 0.000 0.598 1096 T N 4.701 119.277 114.554 0.037 0.000 2.907 1096 T HA 0.654 4.992 4.350 -0.020 0.000 0.292 1096 T C -0.909 173.818 174.700 0.044 0.000 1.043 1096 T CA -0.907 61.215 62.100 0.038 0.000 1.003 1096 T CB 1.424 70.326 68.868 0.056 0.000 1.084 1096 T HN 0.419 nan 8.240 nan 0.000 0.483 1097 L N 2.221 123.476 121.223 0.053 0.000 2.317 1097 L HA 0.595 4.923 4.340 -0.020 0.000 0.281 1097 L C -0.585 176.354 176.870 0.115 0.000 1.024 1097 L CA -0.618 54.266 54.840 0.073 0.000 0.810 1097 L CB 1.308 43.407 42.059 0.066 0.000 1.240 1097 L HN 0.766 nan 8.230 nan 0.000 0.427 1098 N N 4.448 123.225 118.700 0.129 0.000 2.249 1098 N HA 0.629 5.357 4.740 -0.020 0.000 0.296 1098 N C -1.295 174.348 175.510 0.222 0.000 1.051 1098 N CA -0.184 52.941 53.050 0.125 0.000 0.815 1098 N CB 2.641 41.169 38.487 0.068 0.000 1.487 1098 N HN 0.475 nan 8.380 nan 0.000 0.475 1099 F N 0.000 119.938 119.950 -0.019 0.000 2.286 1099 F HA 0.000 4.515 4.527 -0.019 0.000 0.279 1099 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 1099 F CB 0.000 38.920 39.000 -0.133 0.000 1.145 1099 F HN 0.000 nan 8.300 nan 0.000 0.574