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 1pv8_1_A DATA FIRST_RESID 11 DATA SEQUENCE YLHPLLRAWQ TATTTLNASN LIYPIFVTDV PDDIQPITSL PGVARYGVKR DATA SEQUENCE LEEMLRPLVE EGLRCVLIFG VPXXXXXXXX XXXXXXEESP AIEAIHLLRK DATA SEQUENCE TFPNLLVACD VCLCXXXXXX XXXXXXXXXA FRAEESRQRL AEVALAYAKA DATA SEQUENCE GCQVVAPSDX XDGRVEAIKE ALMAHGLGNR VSVMSYSAKF ASCFYGPFRD DATA SEQUENCE AAXXXXXXXX XXXXXLPPGA RGLALRAVDR DVREGADMLM VKPGMPYLDI DATA SEQUENCE VREVKDKHPD LPLAVYHVSG EFAMLWHGAQ AGAFDLKAAV LEAMTAFRRA DATA SEQUENCE GADIIITYYT PQLLQWLKEE 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.895 175.900 -0.009 0.000 1.272 11 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 11 Y CB 0.000 38.447 38.460 -0.021 0.000 1.050 12 L N 2.983 124.203 121.223 -0.005 0.000 2.380 12 L HA 0.470 4.811 4.340 0.002 0.000 0.273 12 L C 0.726 177.606 176.870 0.018 0.000 1.138 12 L CA -0.594 54.257 54.840 0.018 0.000 0.832 12 L CB 0.472 42.544 42.059 0.021 0.000 1.124 12 L HN 0.852 nan 8.230 nan 0.000 0.454 13 H N 6.987 126.031 119.070 -0.043 0.000 3.140 13 H HA -0.006 4.552 4.556 0.002 0.000 0.316 13 H C -1.768 173.501 175.328 -0.097 0.000 0.986 13 H CA -0.378 55.628 56.048 -0.070 0.000 1.397 13 H CB 0.963 30.676 29.762 -0.081 0.000 1.377 13 H HN 0.582 nan 8.280 nan 0.000 0.585 14 P HA -0.221 nan 4.420 nan 0.000 0.216 14 P C 2.011 179.249 177.300 -0.103 0.000 1.154 14 P CA 0.956 63.917 63.100 -0.231 0.000 0.865 14 P CB 0.358 31.874 31.700 -0.306 0.000 0.789 15 L N -1.107 120.134 121.223 0.030 0.000 2.093 15 L HA -0.109 4.232 4.340 0.002 0.000 0.208 15 L C 2.809 179.407 176.870 -0.453 0.000 1.085 15 L CA 1.131 55.778 54.840 -0.321 0.000 0.755 15 L CB -0.626 41.112 42.059 -0.535 0.000 0.904 15 L HN -0.053 nan 8.230 nan 0.000 0.435 16 L N -0.651 120.476 121.223 -0.161 0.000 2.046 16 L HA -0.262 4.079 4.340 0.002 0.000 0.208 16 L C 2.815 179.727 176.870 0.069 0.000 1.077 16 L CA 1.203 56.041 54.840 -0.003 0.000 0.747 16 L CB -0.461 41.641 42.059 0.072 0.000 0.896 16 L HN 0.270 nan 8.230 nan 0.000 0.432 17 R N -0.108 120.407 120.500 0.025 0.000 2.096 17 R HA -0.180 4.161 4.340 0.002 0.000 0.235 17 R C 2.182 178.505 176.300 0.038 0.000 1.127 17 R CA 1.456 57.573 56.100 0.028 0.000 0.968 17 R CB -0.155 30.142 30.300 -0.005 0.000 0.861 17 R HN 0.375 nan 8.270 nan 0.000 0.440 18 A N -0.084 122.735 122.820 -0.002 0.000 1.968 18 A HA -0.126 4.195 4.320 0.002 0.000 0.217 18 A C 1.654 179.327 177.584 0.149 0.000 1.169 18 A CA 0.673 52.724 52.037 0.024 0.000 0.638 18 A CB -0.601 18.372 19.000 -0.045 0.000 0.812 18 A HN 0.430 nan 8.150 nan 0.000 0.446 19 W N 0.292 121.607 121.300 0.024 0.000 2.381 19 W HA -0.073 4.588 4.660 0.002 0.000 0.301 19 W C 2.327 178.851 176.519 0.009 0.000 1.205 19 W CA 1.204 58.558 57.345 0.015 0.000 1.285 19 W CB -1.024 28.444 29.460 0.012 0.000 1.133 19 W HN 0.506 nan 8.180 nan 0.000 0.521 20 Q N -1.060 118.889 119.800 0.248 0.000 2.297 20 Q HA -0.078 4.263 4.340 0.002 0.000 0.204 20 Q C 1.482 177.533 176.000 0.085 0.000 0.962 20 Q CA 1.740 57.624 55.803 0.136 0.000 0.879 20 Q CB -0.224 28.583 28.738 0.114 0.000 0.947 20 Q HN 0.199 nan 8.270 nan 0.000 0.462 21 T N -4.199 110.403 114.554 0.081 0.000 3.228 21 T HA 0.515 4.866 4.350 0.002 0.000 0.278 21 T C 1.313 176.045 174.700 0.054 0.000 1.014 21 T CA 0.169 62.299 62.100 0.049 0.000 0.904 21 T CB 0.676 69.563 68.868 0.031 0.000 1.110 21 T HN 0.138 nan 8.240 nan 0.000 0.541 22 A N 2.382 125.249 122.820 0.078 0.000 1.933 22 A HA -0.033 4.288 4.320 0.002 0.000 0.218 22 A C 2.549 180.164 177.584 0.052 0.000 1.175 22 A CA 1.987 54.070 52.037 0.076 0.000 0.628 22 A CB -1.342 17.722 19.000 0.106 0.000 0.814 22 A HN 0.720 nan 8.150 nan 0.000 0.444 23 T N -4.453 110.126 114.554 0.043 0.000 3.072 23 T HA 0.004 4.355 4.350 0.002 0.000 0.266 23 T C 1.354 176.072 174.700 0.030 0.000 1.127 23 T CA 1.802 63.923 62.100 0.034 0.000 1.107 23 T CB -0.193 68.691 68.868 0.027 0.000 0.910 23 T HN 0.289 nan 8.240 nan 0.000 0.513 24 T N 0.805 115.375 114.554 0.027 0.000 2.987 24 T HA 0.178 4.529 4.350 0.002 0.000 0.248 24 T C 0.719 175.429 174.700 0.017 0.000 0.997 24 T CA -0.020 62.091 62.100 0.018 0.000 1.013 24 T CB 0.081 68.952 68.868 0.005 0.000 1.077 24 T HN 0.351 nan 8.240 nan 0.000 0.483 25 T N 3.287 117.854 114.554 0.020 0.000 2.933 25 T HA 0.218 4.569 4.350 0.002 0.000 0.306 25 T C -0.438 174.275 174.700 0.022 0.000 1.045 25 T CA 0.147 62.257 62.100 0.017 0.000 1.143 25 T CB 0.192 69.072 68.868 0.020 0.000 1.003 25 T HN 0.047 nan 8.240 nan 0.000 0.540 26 L N 4.405 125.640 121.223 0.020 0.000 2.307 26 L HA 0.638 4.979 4.340 0.002 0.000 0.284 26 L C -0.206 176.680 176.870 0.027 0.000 1.023 26 L CA -0.390 54.467 54.840 0.029 0.000 0.810 26 L CB 1.333 43.412 42.059 0.034 0.000 1.231 26 L HN 0.889 nan 8.230 nan 0.000 0.423 27 N N 2.973 121.689 118.700 0.025 0.000 2.647 27 N HA 0.610 5.351 4.740 0.002 0.000 0.266 27 N C 0.307 175.825 175.510 0.013 0.000 1.373 27 N CA -0.286 52.775 53.050 0.018 0.000 0.807 27 N CB 1.187 39.681 38.487 0.011 0.000 1.513 27 N HN 0.533 nan 8.380 nan 0.000 0.505 28 A N 0.475 123.298 122.820 0.004 0.000 1.927 28 A HA -0.236 4.085 4.320 0.002 0.000 0.220 28 A C 2.019 179.596 177.584 -0.012 0.000 1.185 28 A CA 2.673 54.705 52.037 -0.009 0.000 0.639 28 A CB -1.643 17.344 19.000 -0.021 0.000 0.820 28 A HN 0.986 nan 8.150 nan 0.000 0.451 29 S N -0.193 115.503 115.700 -0.008 0.000 2.469 29 S HA -0.163 4.308 4.470 0.002 0.000 0.238 29 S C 1.306 175.901 174.600 -0.009 0.000 0.998 29 S CA 1.431 59.625 58.200 -0.010 0.000 0.957 29 S CB -0.848 62.349 63.200 -0.006 0.000 0.764 29 S HN 0.714 nan 8.310 nan 0.000 0.514 30 N N 0.504 119.204 118.700 -0.000 0.000 2.446 30 N HA 0.252 4.993 4.740 0.002 0.000 0.179 30 N C -0.252 175.257 175.510 -0.002 0.000 1.054 30 N CA 0.293 53.345 53.050 0.004 0.000 0.905 30 N CB -0.096 38.404 38.487 0.021 0.000 0.973 30 N HN 0.420 nan 8.380 nan 0.000 0.448 31 L N 1.061 122.282 121.223 -0.004 0.000 2.325 31 L HA 0.496 4.837 4.340 0.002 0.000 0.279 31 L C -0.411 176.445 176.870 -0.023 0.000 1.054 31 L CA -0.493 54.344 54.840 -0.004 0.000 0.804 31 L CB 1.748 43.813 42.059 0.010 0.000 1.200 31 L HN -0.070 nan 8.230 nan 0.000 0.436 32 I N 1.808 122.358 120.570 -0.034 0.000 2.545 32 I HA 0.275 4.446 4.170 0.002 0.000 0.292 32 I C -1.378 174.743 176.117 0.007 0.000 1.040 32 I CA -0.736 60.533 61.300 -0.052 0.000 1.068 32 I CB 2.328 40.251 38.000 -0.128 0.000 1.251 32 I HN 0.463 nan 8.210 nan 0.000 0.424 33 Y N 8.767 128.985 120.300 -0.136 0.000 2.356 33 Y HA 0.515 5.066 4.550 0.002 0.000 0.334 33 Y C -2.634 173.187 175.900 -0.132 0.000 0.958 33 Y CA -3.211 54.816 58.100 -0.121 0.000 1.196 33 Y CB 1.316 39.732 38.460 -0.073 0.000 1.137 33 Y HN 0.291 nan 8.280 nan 0.000 0.485 34 P HA 0.304 nan 4.420 nan 0.000 0.271 34 P C -0.872 176.061 177.300 -0.612 0.000 1.218 34 P CA 0.136 63.053 63.100 -0.305 0.000 0.780 34 P CB 0.767 32.394 31.700 -0.123 0.000 0.901 35 I N -1.665 118.623 120.570 -0.469 0.000 2.686 35 I HA 0.549 4.720 4.170 0.002 0.000 0.295 35 I C -1.276 174.648 176.117 -0.322 0.000 1.114 35 I CA -1.244 59.801 61.300 -0.424 0.000 1.038 35 I CB 1.982 39.823 38.000 -0.265 0.000 1.238 35 I HN 0.031 nan 8.210 nan 0.000 0.420 36 F N 4.630 124.657 119.950 0.129 0.000 2.404 36 F HA 0.556 5.084 4.527 0.002 0.000 0.354 36 F C 0.084 175.952 175.800 0.113 0.000 1.122 36 F CA -0.924 57.154 58.000 0.130 0.000 1.080 36 F CB 1.857 40.872 39.000 0.025 0.000 1.131 36 F HN 0.142 nan 8.300 nan 0.000 0.471 37 V N 2.907 122.964 119.914 0.239 0.000 2.370 37 V HA 0.408 4.529 4.120 0.002 0.000 0.279 37 V C 0.314 176.485 176.094 0.128 0.000 1.029 37 V CA -0.666 61.728 62.300 0.157 0.000 0.870 37 V CB 1.241 33.113 31.823 0.083 0.000 0.984 37 V HN 0.908 nan 8.190 nan 0.000 0.451 38 T N 0.299 114.914 114.554 0.100 0.000 2.880 38 T HA 0.363 4.714 4.350 0.002 0.000 0.279 38 T C 0.395 175.122 174.700 0.046 0.000 0.990 38 T CA -0.264 61.868 62.100 0.053 0.000 0.938 38 T CB 1.481 70.360 68.868 0.019 0.000 1.206 38 T HN 0.658 nan 8.240 nan 0.000 0.573 39 D N -0.699 119.717 120.400 0.027 0.000 2.402 39 D HA 0.164 4.805 4.640 0.002 0.000 0.216 39 D C 0.036 176.347 176.300 0.017 0.000 1.128 39 D CA -0.273 53.741 54.000 0.024 0.000 0.833 39 D CB -0.268 40.544 40.800 0.019 0.000 0.971 39 D HN 0.291 nan 8.370 nan 0.000 0.503 40 V N 2.144 122.066 119.914 0.013 0.000 2.240 40 V HA 0.172 4.293 4.120 0.002 0.000 0.265 40 V C -1.465 174.641 176.094 0.020 0.000 1.073 40 V CA -1.370 60.935 62.300 0.008 0.000 0.857 40 V CB 1.449 33.268 31.823 -0.007 0.000 1.114 40 V HN -0.134 nan 8.190 nan 0.000 0.469 41 P HA -0.199 nan 4.420 nan 0.000 0.219 41 P C 0.770 178.095 177.300 0.041 0.000 1.153 41 P CA 1.628 64.749 63.100 0.036 0.000 0.865 41 P CB 0.226 31.943 31.700 0.028 0.000 0.788 42 D N -2.440 117.978 120.400 0.031 0.000 2.433 42 D HA 0.087 4.728 4.640 0.002 0.000 0.211 42 D C 0.051 176.369 176.300 0.029 0.000 1.114 42 D CA 0.195 54.216 54.000 0.034 0.000 0.837 42 D CB 0.235 41.049 40.800 0.024 0.000 0.984 42 D HN 0.205 nan 8.370 nan 0.000 0.505 43 D N 0.493 120.903 120.400 0.016 0.000 2.332 43 D HA 0.442 5.083 4.640 0.002 0.000 0.252 43 D C 0.280 176.558 176.300 -0.036 0.000 1.050 43 D CA -0.306 53.687 54.000 -0.012 0.000 0.970 43 D CB 2.061 42.843 40.800 -0.029 0.000 1.141 43 D HN -0.081 nan 8.370 nan 0.000 0.485 44 I N 1.224 121.735 120.570 -0.098 0.000 2.503 44 I HA 0.126 4.297 4.170 0.002 0.000 0.282 44 I C -0.673 175.297 176.117 -0.245 0.000 1.059 44 I CA -0.527 60.624 61.300 -0.250 0.000 1.081 44 I CB 1.379 39.244 38.000 -0.225 0.000 1.210 44 I HN -0.012 nan 8.210 nan 0.000 0.450 45 Q N 7.213 126.852 119.800 -0.270 0.000 2.421 45 Q HA 0.345 4.686 4.340 0.002 0.000 0.242 45 Q C -2.463 173.388 176.000 -0.248 0.000 1.024 45 Q CA -1.850 53.825 55.803 -0.214 0.000 0.891 45 Q CB 0.918 29.551 28.738 -0.174 0.000 1.222 45 Q HN 0.280 nan 8.270 nan 0.000 0.483 46 P HA -0.050 nan 4.420 nan 0.000 0.264 46 P C -0.683 176.490 177.300 -0.211 0.000 1.193 46 P CA 0.394 63.375 63.100 -0.198 0.000 0.763 46 P CB 0.532 32.147 31.700 -0.142 0.000 0.810 47 I N 2.917 123.339 120.570 -0.248 0.000 2.312 47 I HA 0.039 4.210 4.170 0.002 0.000 0.291 47 I C 1.488 177.460 176.117 -0.241 0.000 1.031 47 I CA 0.248 61.373 61.300 -0.290 0.000 1.293 47 I CB 0.772 38.532 38.000 -0.400 0.000 1.403 47 I HN 0.375 nan 8.210 nan 0.000 0.484 48 T N 2.330 116.770 114.554 -0.190 0.000 2.821 48 T HA -0.139 4.212 4.350 0.002 0.000 0.267 48 T C 2.040 176.662 174.700 -0.130 0.000 1.046 48 T CA 1.289 63.307 62.100 -0.137 0.000 1.139 48 T CB 0.019 68.830 68.868 -0.094 0.000 0.871 48 T HN 0.596 nan 8.240 nan 0.000 0.454 49 S N 0.579 116.189 115.700 -0.150 0.000 2.359 49 S HA -0.022 4.449 4.470 0.002 0.000 0.222 49 S C 0.603 175.110 174.600 -0.156 0.000 1.038 49 S CA 0.795 58.931 58.200 -0.106 0.000 1.051 49 S CB -0.305 62.816 63.200 -0.131 0.000 0.944 49 S HN 0.166 nan 8.310 nan 0.000 0.433 50 L N 2.997 124.021 121.223 -0.332 0.000 2.356 50 L HA 0.387 4.728 4.340 0.002 0.000 0.282 50 L C -2.506 174.059 176.870 -0.509 0.000 1.132 50 L CA -2.483 52.020 54.840 -0.562 0.000 0.923 50 L CB -0.083 41.472 42.059 -0.839 0.000 1.278 50 L HN 0.007 nan 8.230 nan 0.000 0.436 51 P HA 0.184 nan 4.420 nan 0.000 0.265 51 P C 0.875 177.902 177.300 -0.455 0.000 1.193 51 P CA 0.525 63.265 63.100 -0.600 0.000 0.765 51 P CB 0.738 31.708 31.700 -1.217 0.000 0.823 52 G N 0.983 109.640 108.800 -0.240 0.000 2.159 52 G HA2 -0.187 3.774 3.960 0.002 0.000 0.256 52 G HA3 -0.187 3.774 3.960 0.002 0.000 0.256 52 G C -0.032 174.859 174.900 -0.015 0.000 0.977 52 G CA -0.049 45.010 45.100 -0.069 0.000 0.652 52 G HN 0.530 nan 8.290 nan 0.000 0.531 53 V N -0.039 119.806 119.914 -0.116 0.000 2.680 53 V HA 0.959 5.080 4.120 0.002 0.000 0.309 53 V C 0.328 176.365 176.094 -0.095 0.000 1.052 53 V CA -0.080 62.189 62.300 -0.052 0.000 0.908 53 V CB 1.798 33.489 31.823 -0.220 0.000 1.001 53 V HN 1.506 nan 8.190 nan 0.000 0.431 54 A N 3.911 126.725 122.820 -0.010 0.000 2.609 54 A HA 0.828 5.149 4.320 0.002 0.000 0.291 54 A C -0.728 176.744 177.584 -0.187 0.000 1.096 54 A CA -0.927 50.981 52.037 -0.216 0.000 0.684 54 A CB 1.609 20.368 19.000 -0.402 0.000 1.282 54 A HN 0.763 nan 8.150 nan 0.000 0.412 55 R N -0.443 119.907 120.500 -0.250 0.000 2.560 55 R HA 0.567 4.908 4.340 0.002 0.000 0.270 55 R C -1.450 174.701 176.300 -0.248 0.000 1.074 55 R CA 0.057 56.120 56.100 -0.061 0.000 1.140 55 R CB 0.465 30.706 30.300 -0.098 0.000 1.073 55 R HN 0.653 nan 8.270 nan 0.000 0.527 56 Y N -1.382 118.957 120.300 0.066 0.000 2.524 56 Y HA 0.420 4.971 4.550 0.002 0.000 0.347 56 Y C 0.631 176.556 175.900 0.042 0.000 1.005 56 Y CA -0.823 57.307 58.100 0.049 0.000 1.025 56 Y CB 2.286 40.781 38.460 0.059 0.000 1.275 56 Y HN 0.730 nan 8.280 nan 0.000 0.460 57 G N 0.425 109.335 108.800 0.183 0.000 2.451 57 G HA2 0.410 4.371 3.960 0.002 0.000 0.303 57 G HA3 0.410 4.371 3.960 0.002 0.000 0.303 57 G C 0.613 175.587 174.900 0.124 0.000 1.166 57 G CA -0.657 44.511 45.100 0.115 0.000 0.884 57 G HN 0.590 nan 8.290 nan 0.000 0.514 58 V N 1.153 121.118 119.914 0.085 0.000 2.277 58 V HA -0.208 3.913 4.120 0.002 0.000 0.253 58 V C 2.529 178.661 176.094 0.064 0.000 1.067 58 V CA 1.989 64.330 62.300 0.068 0.000 1.047 58 V CB -0.397 31.455 31.823 0.050 0.000 0.649 58 V HN 0.555 nan 8.190 nan 0.000 0.447 59 K N -0.073 120.363 120.400 0.060 0.000 2.555 59 K HA 0.027 4.348 4.320 0.002 0.000 0.193 59 K C 1.796 178.439 176.600 0.071 0.000 1.032 59 K CA 0.575 56.892 56.287 0.050 0.000 1.004 59 K CB -0.262 32.261 32.500 0.039 0.000 0.804 59 K HN 0.365 nan 8.250 nan 0.000 0.496 60 R N -0.292 120.276 120.500 0.113 0.000 2.307 60 R HA 0.186 4.527 4.340 0.002 0.000 0.200 60 R C 1.694 178.076 176.300 0.136 0.000 0.893 60 R CA -0.203 55.993 56.100 0.161 0.000 1.042 60 R CB -0.456 29.986 30.300 0.237 0.000 1.059 60 R HN 0.044 nan 8.270 nan 0.000 0.530 61 L N 2.003 123.279 121.223 0.088 0.000 2.021 61 L HA -0.195 4.146 4.340 0.002 0.000 0.215 61 L C 2.298 179.182 176.870 0.023 0.000 1.074 61 L CA 1.819 56.648 54.840 -0.019 0.000 0.760 61 L CB -0.826 41.254 42.059 0.036 0.000 0.889 61 L HN 0.239 nan 8.230 nan 0.000 0.433 62 E N -0.398 119.851 120.200 0.083 0.000 2.070 62 E HA -0.285 4.066 4.350 0.002 0.000 0.197 62 E C 2.015 178.707 176.600 0.153 0.000 1.004 62 E CA 1.757 58.245 56.400 0.147 0.000 0.805 62 E CB 0.018 29.737 29.700 0.031 0.000 0.744 62 E HN 0.730 nan 8.360 nan 0.000 0.451 63 E N 0.047 120.298 120.200 0.086 0.000 2.204 63 E HA -0.194 4.157 4.350 0.002 0.000 0.194 63 E C 2.127 178.756 176.600 0.048 0.000 0.989 63 E CA 0.844 57.290 56.400 0.077 0.000 0.824 63 E CB -0.196 29.552 29.700 0.079 0.000 0.756 63 E HN 0.175 nan 8.360 nan 0.000 0.477 64 M N 1.061 120.648 119.600 -0.021 0.000 2.098 64 M HA -0.046 4.435 4.480 0.002 0.000 0.262 64 M C 2.145 178.398 176.300 -0.077 0.000 1.072 64 M CA 1.270 56.497 55.300 -0.121 0.000 1.133 64 M CB -0.306 31.961 32.600 -0.554 0.000 1.344 64 M HN 0.279 nan 8.290 nan 0.000 0.414 65 L N -0.414 120.776 121.223 -0.055 0.000 2.056 65 L HA -0.202 4.139 4.340 0.002 0.000 0.207 65 L C 2.712 179.448 176.870 -0.223 0.000 1.078 65 L CA 1.244 56.004 54.840 -0.134 0.000 0.749 65 L CB -0.833 41.121 42.059 -0.176 0.000 0.901 65 L HN 0.369 nan 8.230 nan 0.000 0.433 66 R N 0.639 121.135 120.500 -0.006 0.000 2.115 66 R HA -0.197 4.144 4.340 0.002 0.000 0.239 66 R C -0.431 175.841 176.300 -0.046 0.000 1.133 66 R CA 2.434 58.556 56.100 0.038 0.000 0.935 66 R CB -1.320 29.111 30.300 0.219 0.000 0.853 66 R HN 0.251 nan 8.270 nan 0.000 0.433 67 P HA -0.162 nan 4.420 nan 0.000 0.218 67 P C 1.269 178.522 177.300 -0.079 0.000 1.148 67 P CA 1.485 64.564 63.100 -0.036 0.000 0.822 67 P CB -0.127 31.564 31.700 -0.016 0.000 0.784 68 L N -0.953 120.200 121.223 -0.118 0.000 2.072 68 L HA -0.071 4.270 4.340 0.002 0.000 0.205 68 L C 2.698 179.469 176.870 -0.166 0.000 1.079 68 L CA 0.987 55.739 54.840 -0.147 0.000 0.752 68 L CB -1.247 40.710 42.059 -0.169 0.000 0.906 68 L HN -0.188 nan 8.230 nan 0.000 0.436 69 V N 0.199 119.973 119.914 -0.234 0.000 2.594 69 V HA -0.248 3.873 4.120 0.002 0.000 0.253 69 V C 2.260 178.272 176.094 -0.137 0.000 1.069 69 V CA 1.675 63.825 62.300 -0.251 0.000 1.082 69 V CB -0.479 31.073 31.823 -0.452 0.000 0.680 69 V HN 0.456 nan 8.190 nan 0.000 0.469 70 E N 0.130 120.271 120.200 -0.097 0.000 2.216 70 E HA -0.157 4.194 4.350 0.002 0.000 0.192 70 E C 1.931 178.503 176.600 -0.047 0.000 0.988 70 E CA 1.044 57.414 56.400 -0.049 0.000 0.834 70 E CB 0.030 29.715 29.700 -0.025 0.000 0.772 70 E HN 0.819 nan 8.360 nan 0.000 0.479 71 E N -1.147 119.016 120.200 -0.062 0.000 2.474 71 E HA 0.196 4.547 4.350 0.002 0.000 0.195 71 E C 1.189 177.756 176.600 -0.056 0.000 1.039 71 E CA 0.449 56.817 56.400 -0.053 0.000 0.881 71 E CB 0.972 30.637 29.700 -0.059 0.000 0.970 71 E HN 0.214 nan 8.360 nan 0.000 0.486 72 G N 1.233 109.992 108.800 -0.069 0.000 3.110 72 G HA2 -0.184 3.777 3.960 0.002 0.000 0.205 72 G HA3 -0.184 3.777 3.960 0.002 0.000 0.205 72 G C 0.006 174.860 174.900 -0.076 0.000 1.019 72 G CA -0.377 44.686 45.100 -0.062 0.000 0.826 72 G HN 0.149 nan 8.290 nan 0.000 0.481 73 L N 2.081 123.242 121.223 -0.104 0.000 2.720 73 L HA 0.235 4.576 4.340 0.002 0.000 0.289 73 L C 1.435 178.249 176.870 -0.093 0.000 1.232 73 L CA 0.854 55.628 54.840 -0.109 0.000 0.915 73 L CB 0.402 42.373 42.059 -0.146 0.000 1.184 73 L HN 0.275 nan 8.230 nan 0.000 0.491 74 R N 3.396 123.856 120.500 -0.066 0.000 2.419 74 R HA 0.289 4.630 4.340 0.002 0.000 0.235 74 R C -0.403 175.866 176.300 -0.050 0.000 0.899 74 R CA 0.405 56.472 56.100 -0.054 0.000 1.048 74 R CB -0.191 30.085 30.300 -0.039 0.000 1.182 74 R HN 0.655 nan 8.270 nan 0.000 0.544 75 C N 0.663 119.934 119.300 -0.049 0.000 3.113 75 C HA 0.589 5.050 4.460 0.002 0.000 0.376 75 C C -1.047 173.920 174.990 -0.039 0.000 1.077 75 C CA -0.681 58.307 59.018 -0.049 0.000 1.253 75 C CB 0.996 28.703 27.740 -0.056 0.000 1.637 75 C HN 0.160 nan 8.230 nan 0.000 0.535 76 V N 3.455 123.333 119.914 -0.061 0.000 2.960 76 V HA 0.863 4.984 4.120 0.002 0.000 0.315 76 V C -1.096 174.909 176.094 -0.147 0.000 1.087 76 V CA -0.768 61.484 62.300 -0.081 0.000 0.982 76 V CB 1.760 33.534 31.823 -0.083 0.000 1.039 76 V HN 0.944 nan 8.190 nan 0.000 0.437 77 L N 3.862 124.963 121.223 -0.203 0.000 2.324 77 L HA 0.628 4.969 4.340 0.002 0.000 0.274 77 L C -0.460 176.173 176.870 -0.395 0.000 1.012 77 L CA -0.384 54.277 54.840 -0.297 0.000 0.859 77 L CB 0.525 42.412 42.059 -0.287 0.000 1.224 77 L HN 0.685 nan 8.230 nan 0.000 0.429 78 I N 5.071 125.401 120.570 -0.399 0.000 2.496 78 I HA 0.200 4.371 4.170 0.002 0.000 0.285 78 I C -0.730 175.092 176.117 -0.492 0.000 1.080 78 I CA 0.294 61.382 61.300 -0.353 0.000 1.404 78 I CB 0.393 38.228 38.000 -0.275 0.000 1.403 78 I HN 0.437 nan 8.210 nan 0.000 0.539 79 F N 3.590 123.486 119.950 -0.090 0.000 2.477 79 F HA 0.492 5.020 4.527 0.002 0.000 0.335 79 F C 0.736 176.569 175.800 0.056 0.000 1.130 79 F CA -0.717 57.302 58.000 0.031 0.000 0.948 79 F CB 1.863 40.935 39.000 0.120 0.000 1.154 79 F HN 0.390 nan 8.300 nan 0.000 0.439 80 G N 1.993 110.923 108.800 0.218 0.000 2.339 80 G HA2 0.488 4.449 3.960 0.002 0.000 0.287 80 G HA3 0.488 4.449 3.960 0.002 0.000 0.287 80 G C -0.943 174.061 174.900 0.174 0.000 1.163 80 G CA -0.402 44.787 45.100 0.149 0.000 0.872 80 G HN 0.472 nan 8.290 nan 0.000 0.464 81 V N 5.914 125.908 119.914 0.134 0.000 2.225 81 V HA 0.306 4.427 4.120 0.002 0.000 0.264 81 V C -1.932 174.180 176.094 0.030 0.000 1.067 81 V CA -0.931 61.410 62.300 0.069 0.000 0.903 81 V CB 0.463 32.307 31.823 0.034 0.000 1.136 81 V HN 0.699 nan 8.190 nan 0.000 0.456 98 E N 0.570 120.811 120.200 0.068 0.000 2.489 98 E HA 0.087 4.438 4.350 0.002 0.000 0.204 98 E C 0.218 176.850 176.600 0.054 0.000 1.006 98 E CA 0.322 56.758 56.400 0.059 0.000 0.936 98 E CB 0.623 30.349 29.700 0.044 0.000 1.002 98 E HN 0.224 nan 8.360 nan 0.000 0.488 99 S N 1.145 116.881 115.700 0.060 0.000 2.563 99 S HA 0.037 4.508 4.470 0.002 0.000 0.284 99 S C -1.345 173.283 174.600 0.048 0.000 1.331 99 S CA -0.902 57.334 58.200 0.061 0.000 1.047 99 S CB 0.883 64.138 63.200 0.091 0.000 0.859 99 S HN -0.004 nan 8.310 nan 0.000 0.514 100 P HA -0.095 nan 4.420 nan 0.000 0.218 100 P C 1.450 178.749 177.300 -0.003 0.000 1.149 100 P CA 1.652 64.771 63.100 0.032 0.000 0.817 100 P CB -0.261 31.465 31.700 0.044 0.000 0.785 101 A N 0.943 123.747 122.820 -0.028 0.000 1.845 101 A HA -0.157 4.164 4.320 0.002 0.000 0.215 101 A C 2.375 179.844 177.584 -0.192 0.000 1.195 101 A CA 1.555 53.501 52.037 -0.151 0.000 0.616 101 A CB -1.536 17.304 19.000 -0.267 0.000 0.832 101 A HN 0.010 nan 8.150 nan 0.000 0.443 102 I N 0.356 120.857 120.570 -0.115 0.000 2.194 102 I HA -0.284 3.887 4.170 0.002 0.000 0.246 102 I C 2.402 178.410 176.117 -0.183 0.000 1.093 102 I CA 2.014 63.226 61.300 -0.148 0.000 1.355 102 I CB -1.516 36.470 38.000 -0.024 0.000 1.046 102 I HN 0.518 nan 8.210 nan 0.000 0.413 103 E N 0.782 120.961 120.200 -0.034 0.000 2.077 103 E HA -0.173 4.178 4.350 0.002 0.000 0.193 103 E C 2.324 178.938 176.600 0.022 0.000 0.989 103 E CA 1.309 57.740 56.400 0.051 0.000 0.800 103 E CB -0.149 29.589 29.700 0.064 0.000 0.746 103 E HN 0.512 nan 8.360 nan 0.000 0.452 104 A N 1.386 124.190 122.820 -0.027 0.000 1.902 104 A HA -0.171 4.150 4.320 0.002 0.000 0.217 104 A C 2.201 179.758 177.584 -0.046 0.000 1.181 104 A CA 1.084 53.105 52.037 -0.027 0.000 0.623 104 A CB -0.610 18.362 19.000 -0.046 0.000 0.818 104 A HN 0.131 nan 8.150 nan 0.000 0.443 105 I N -1.178 119.319 120.570 -0.122 0.000 2.226 105 I HA -0.271 3.900 4.170 0.002 0.000 0.245 105 I C 2.510 178.600 176.117 -0.044 0.000 1.100 105 I CA 1.322 62.546 61.300 -0.128 0.000 1.374 105 I CB -0.611 37.257 38.000 -0.219 0.000 1.057 105 I HN 0.370 nan 8.210 nan 0.000 0.413 106 H N 0.393 119.449 119.070 -0.024 0.000 2.290 106 H HA -0.199 4.358 4.556 0.002 0.000 0.298 106 H C 2.165 177.476 175.328 -0.028 0.000 1.087 106 H CA 1.835 57.872 56.048 -0.018 0.000 1.291 106 H CB -0.602 29.152 29.762 -0.013 0.000 1.369 106 H HN 0.253 nan 8.280 nan 0.000 0.492 107 L N 0.521 121.813 121.223 0.115 0.000 2.017 107 L HA -0.146 4.195 4.340 0.002 0.000 0.208 107 L C 2.399 179.260 176.870 -0.013 0.000 1.073 107 L CA 1.258 56.112 54.840 0.023 0.000 0.745 107 L CB -0.593 41.473 42.059 0.011 0.000 0.894 107 L HN 0.125 nan 8.230 nan 0.000 0.432 108 L N -0.864 120.377 121.223 0.030 0.000 2.046 108 L HA -0.178 4.163 4.340 0.002 0.000 0.208 108 L C 2.896 179.812 176.870 0.077 0.000 1.077 108 L CA 0.955 55.849 54.840 0.089 0.000 0.747 108 L CB -0.752 41.370 42.059 0.104 0.000 0.896 108 L HN 0.295 nan 8.230 nan 0.000 0.432 109 R N 0.566 121.095 120.500 0.049 0.000 2.083 109 R HA -0.159 4.182 4.340 0.002 0.000 0.237 109 R C 2.198 178.510 176.300 0.021 0.000 1.137 109 R CA 1.348 57.475 56.100 0.045 0.000 0.951 109 R CB -0.632 29.697 30.300 0.048 0.000 0.851 109 R HN 0.219 nan 8.270 nan 0.000 0.434 110 K N -0.194 120.203 120.400 -0.005 0.000 2.103 110 K HA -0.036 4.285 4.320 0.002 0.000 0.204 110 K C 2.133 178.668 176.600 -0.109 0.000 1.052 110 K CA 1.526 57.788 56.287 -0.042 0.000 0.945 110 K CB -0.703 31.772 32.500 -0.042 0.000 0.722 110 K HN 0.191 nan 8.250 nan 0.000 0.443 111 T N -1.017 113.409 114.554 -0.214 0.000 2.770 111 T HA -0.030 4.321 4.350 0.002 0.000 0.263 111 T C -0.117 174.286 174.700 -0.496 0.000 1.039 111 T CA 0.793 62.608 62.100 -0.475 0.000 1.142 111 T CB -0.032 68.328 68.868 -0.846 0.000 0.868 111 T HN 0.025 nan 8.240 nan 0.000 0.435 112 F N 2.370 122.316 119.950 -0.006 0.000 2.449 112 F HA 0.432 4.960 4.527 0.001 0.000 0.329 112 F C -1.604 174.191 175.800 -0.009 0.000 1.245 112 F CA -2.930 55.065 58.000 -0.009 0.000 1.193 112 F CB 1.345 40.337 39.000 -0.013 0.000 1.425 112 F HN 0.086 nan 8.300 nan 0.000 0.544 113 P HA -0.220 nan 4.420 nan 0.000 0.219 113 P C 0.495 177.835 177.300 0.066 0.000 1.144 113 P CA 1.513 64.657 63.100 0.073 0.000 0.806 113 P CB 0.441 32.168 31.700 0.044 0.000 0.771 114 N N -0.873 117.874 118.700 0.077 0.000 2.236 114 N HA 0.061 4.802 4.740 0.002 0.000 0.196 114 N C 0.665 176.193 175.510 0.030 0.000 1.114 114 N CA -0.203 52.872 53.050 0.043 0.000 0.859 114 N CB 0.006 38.513 38.487 0.033 0.000 0.982 114 N HN 0.191 nan 8.380 nan 0.000 0.493 115 L N 1.923 123.176 121.223 0.050 0.000 2.410 115 L HA 0.177 4.518 4.340 0.002 0.000 0.273 115 L C -0.170 176.703 176.870 0.005 0.000 1.152 115 L CA -0.398 54.450 54.840 0.014 0.000 0.855 115 L CB 0.466 42.541 42.059 0.027 0.000 1.129 115 L HN -0.049 nan 8.230 nan 0.000 0.463 116 L N 6.397 127.609 121.223 -0.018 0.000 2.361 116 L HA 0.336 4.677 4.340 0.002 0.000 0.278 116 L C -0.653 176.194 176.870 -0.039 0.000 1.113 116 L CA 0.318 55.143 54.840 -0.027 0.000 0.849 116 L CB 0.843 42.880 42.059 -0.036 0.000 1.155 116 L HN 0.399 nan 8.230 nan 0.000 0.452 117 V N 6.725 126.615 119.914 -0.040 0.000 2.294 117 V HA 0.640 4.761 4.120 0.002 0.000 0.272 117 V C 0.578 176.616 176.094 -0.093 0.000 1.027 117 V CA -0.288 61.974 62.300 -0.063 0.000 0.823 117 V CB 0.477 32.269 31.823 -0.051 0.000 1.030 117 V HN 0.985 nan 8.190 nan 0.000 0.457 118 A N 4.028 126.776 122.820 -0.121 0.000 2.293 118 A HA 0.745 5.066 4.320 0.002 0.000 0.302 118 A C -0.298 177.162 177.584 -0.207 0.000 1.119 118 A CA -0.372 51.577 52.037 -0.146 0.000 0.823 118 A CB 1.249 20.156 19.000 -0.155 0.000 1.097 118 A HN 0.873 nan 8.150 nan 0.000 0.491 119 C N 1.484 120.659 119.300 -0.209 0.000 2.608 119 C HA 0.569 5.030 4.460 0.002 0.000 0.325 119 C C -0.533 174.321 174.990 -0.226 0.000 1.147 119 C CA -0.707 58.134 59.018 -0.294 0.000 1.359 119 C CB 0.584 28.101 27.740 -0.372 0.000 1.912 119 C HN 1.035 nan 8.230 nan 0.000 0.466 120 D N 2.824 123.008 120.400 -0.359 0.000 2.389 120 D HA 0.443 5.084 4.640 0.002 0.000 0.247 120 D C -0.599 175.753 176.300 0.087 0.000 1.128 120 D CA 0.198 54.090 54.000 -0.181 0.000 0.884 120 D CB 1.062 41.597 40.800 -0.441 0.000 1.194 120 D HN 0.384 nan 8.370 nan 0.000 0.441 121 V N 4.769 124.786 119.914 0.172 0.000 2.326 121 V HA 0.315 4.436 4.120 0.002 0.000 0.281 121 V C -0.543 175.622 176.094 0.119 0.000 1.015 121 V CA -0.723 61.703 62.300 0.211 0.000 0.823 121 V CB 0.706 32.617 31.823 0.146 0.000 1.009 121 V HN 0.843 nan 8.190 nan 0.000 0.436 122 C N 5.832 125.202 119.300 0.117 0.000 2.505 122 C HA 0.500 4.961 4.460 0.002 0.000 0.342 122 C C 1.089 176.105 174.990 0.044 0.000 1.121 122 C CA -0.579 58.475 59.018 0.061 0.000 1.306 122 C CB 0.813 28.595 27.740 0.071 0.000 1.897 122 C HN 0.840 nan 8.230 nan 0.000 0.446 123 L N 2.895 124.121 121.223 0.005 0.000 2.093 123 L HA 0.037 4.378 4.340 0.002 0.000 0.208 123 L C 1.852 178.724 176.870 0.004 0.000 1.085 123 L CA 2.046 56.883 54.840 -0.005 0.000 0.755 123 L CB -0.163 41.880 42.059 -0.026 0.000 0.904 123 L HN 1.007 nan 8.230 nan 0.000 0.435 141 F N 2.283 122.230 119.950 -0.005 0.000 2.325 141 F HA 0.125 4.653 4.527 0.002 0.000 0.299 141 F C 2.559 178.355 175.800 -0.007 0.000 1.090 141 F CA 2.209 60.205 58.000 -0.005 0.000 1.392 141 F CB -0.237 38.760 39.000 -0.005 0.000 1.053 141 F HN 0.362 nan 8.300 nan 0.000 0.521 142 R N 0.760 121.315 120.500 0.092 0.000 2.070 142 R HA 0.016 4.357 4.340 0.002 0.000 0.233 142 R C 2.447 178.702 176.300 -0.075 0.000 1.137 142 R CA 1.610 57.722 56.100 0.020 0.000 0.945 142 R CB -1.901 28.428 30.300 0.048 0.000 0.845 142 R HN 0.420 nan 8.270 nan 0.000 0.430 143 A N 0.962 123.749 122.820 -0.055 0.000 1.873 143 A HA -0.254 4.067 4.320 0.002 0.000 0.218 143 A C 2.278 179.793 177.584 -0.115 0.000 1.193 143 A CA 2.252 54.249 52.037 -0.067 0.000 0.629 143 A CB -0.553 18.424 19.000 -0.038 0.000 0.826 143 A HN 0.651 nan 8.150 nan 0.000 0.447 144 E N -0.311 119.784 120.200 -0.175 0.000 2.047 144 E HA -0.080 4.271 4.350 0.002 0.000 0.191 144 E C 2.173 178.618 176.600 -0.259 0.000 0.987 144 E CA 2.220 58.493 56.400 -0.212 0.000 0.799 144 E CB -0.536 29.012 29.700 -0.254 0.000 0.752 144 E HN 0.592 nan 8.360 nan 0.000 0.449 145 E N 0.266 120.231 120.200 -0.391 0.000 2.070 145 E HA -0.243 4.108 4.350 0.002 0.000 0.197 145 E C 2.210 178.707 176.600 -0.172 0.000 1.004 145 E CA 1.895 58.102 56.400 -0.321 0.000 0.805 145 E CB -1.210 28.282 29.700 -0.345 0.000 0.744 145 E HN 0.344 nan 8.360 nan 0.000 0.451 146 S N 0.135 115.754 115.700 -0.135 0.000 2.348 146 S HA -0.174 4.298 4.470 0.002 0.000 0.221 146 S C 2.232 176.780 174.600 -0.086 0.000 1.033 146 S CA 1.224 59.370 58.200 -0.090 0.000 1.010 146 S CB -0.269 62.890 63.200 -0.069 0.000 0.891 146 S HN 0.611 nan 8.310 nan 0.000 0.442 147 R N 0.910 121.357 120.500 -0.088 0.000 2.097 147 R HA -0.173 4.168 4.340 0.002 0.000 0.236 147 R C 2.619 178.870 176.300 -0.082 0.000 1.135 147 R CA 1.706 57.760 56.100 -0.075 0.000 0.934 147 R CB -0.481 29.777 30.300 -0.071 0.000 0.846 147 R HN 0.250 nan 8.270 nan 0.000 0.431 148 Q N 0.862 120.605 119.800 -0.096 0.000 2.124 148 Q HA -0.081 4.260 4.340 0.002 0.000 0.202 148 Q C 0.981 176.924 176.000 -0.095 0.000 0.977 148 Q CA 1.556 57.303 55.803 -0.093 0.000 0.850 148 Q CB 0.100 28.779 28.738 -0.099 0.000 0.901 148 Q HN 0.161 nan 8.270 nan 0.000 0.429 149 R N -0.320 120.123 120.500 -0.095 0.000 2.823 149 R HA 0.097 4.438 4.340 0.002 0.000 0.250 149 R C 0.656 176.901 176.300 -0.091 0.000 1.332 149 R CA 0.011 56.059 56.100 -0.087 0.000 1.259 149 R CB 0.189 30.445 30.300 -0.075 0.000 1.225 149 R HN 0.206 nan 8.270 nan 0.000 0.545 150 L N -2.335 118.828 121.223 -0.100 0.000 3.122 150 L HA 0.282 4.623 4.340 0.002 0.000 0.296 150 L C 1.373 178.172 176.870 -0.118 0.000 1.040 150 L CA 0.913 55.692 54.840 -0.102 0.000 1.164 150 L CB -0.572 41.443 42.059 -0.073 0.000 1.990 150 L HN 0.104 nan 8.230 nan 0.000 0.579 151 A N 0.434 123.190 122.820 -0.107 0.000 1.929 151 A HA -0.120 4.201 4.320 0.002 0.000 0.216 151 A C 1.871 179.364 177.584 -0.151 0.000 1.176 151 A CA 1.536 53.506 52.037 -0.111 0.000 0.628 151 A CB -0.312 18.634 19.000 -0.089 0.000 0.816 151 A HN 0.563 nan 8.150 nan 0.000 0.444 152 E N -0.258 119.850 120.200 -0.152 0.000 2.051 152 E HA -0.134 4.217 4.350 0.002 0.000 0.192 152 E C 2.003 178.471 176.600 -0.220 0.000 0.991 152 E CA 1.401 57.698 56.400 -0.170 0.000 0.799 152 E CB -0.246 29.375 29.700 -0.132 0.000 0.748 152 E HN 0.403 nan 8.360 nan 0.000 0.449 153 V N 1.346 121.104 119.914 -0.260 0.000 2.343 153 V HA -0.265 3.856 4.120 0.002 0.000 0.247 153 V C 2.336 178.077 176.094 -0.588 0.000 1.051 153 V CA 1.829 63.857 62.300 -0.453 0.000 1.036 153 V CB -0.708 30.846 31.823 -0.449 0.000 0.654 153 V HN 0.307 nan 8.190 nan 0.000 0.451 154 A N -0.315 122.303 122.820 -0.337 0.000 1.933 154 A HA -0.175 4.146 4.320 0.002 0.000 0.218 154 A C 2.140 179.642 177.584 -0.137 0.000 1.175 154 A CA 1.893 53.816 52.037 -0.190 0.000 0.628 154 A CB -0.512 18.433 19.000 -0.092 0.000 0.814 154 A HN 0.439 nan 8.150 nan 0.000 0.444 155 L N -0.476 120.642 121.223 -0.175 0.000 2.093 155 L HA 0.030 4.371 4.340 0.002 0.000 0.208 155 L C 2.620 179.423 176.870 -0.112 0.000 1.085 155 L CA 1.894 56.640 54.840 -0.157 0.000 0.755 155 L CB -0.793 41.114 42.059 -0.253 0.000 0.904 155 L HN 0.336 nan 8.230 nan 0.000 0.435 156 A N -1.478 121.254 122.820 -0.147 0.000 1.898 156 A HA -0.193 4.128 4.320 0.002 0.000 0.216 156 A C 2.088 179.705 177.584 0.056 0.000 1.181 156 A CA 1.486 53.478 52.037 -0.075 0.000 0.620 156 A CB -0.881 18.045 19.000 -0.125 0.000 0.819 156 A HN 0.472 nan 8.150 nan 0.000 0.442 157 Y N 0.012 120.267 120.300 -0.075 0.000 2.181 157 Y HA -0.080 4.471 4.550 0.002 0.000 0.288 157 Y C 2.980 178.832 175.900 -0.079 0.000 1.146 157 Y CA 0.251 58.299 58.100 -0.087 0.000 1.164 157 Y CB -1.333 37.080 38.460 -0.079 0.000 0.982 157 Y HN 0.333 nan 8.280 nan 0.000 0.515 158 A N 0.582 123.467 122.820 0.107 0.000 1.858 158 A HA -0.223 4.098 4.320 0.002 0.000 0.216 158 A C 2.485 180.087 177.584 0.030 0.000 1.190 158 A CA 3.010 55.073 52.037 0.043 0.000 0.617 158 A CB -1.203 17.808 19.000 0.018 0.000 0.827 158 A HN 0.391 nan 8.150 nan 0.000 0.443 159 K N -0.527 119.888 120.400 0.024 0.000 2.127 159 K HA 0.010 4.331 4.320 0.002 0.000 0.208 159 K C 2.264 178.890 176.600 0.043 0.000 1.047 159 K CA 2.262 58.568 56.287 0.031 0.000 0.927 159 K CB -1.483 31.031 32.500 0.022 0.000 0.716 159 K HN 1.075 nan 8.250 nan 0.000 0.450 160 A N -1.218 121.612 122.820 0.018 0.000 2.119 160 A HA 0.399 4.720 4.320 0.002 0.000 0.217 160 A C 2.122 179.686 177.584 -0.034 0.000 1.153 160 A CA 1.715 53.720 52.037 -0.054 0.000 0.692 160 A CB -0.225 18.631 19.000 -0.240 0.000 0.799 160 A HN 1.605 nan 8.150 nan 0.000 0.458 161 G N -2.447 106.348 108.800 -0.008 0.000 2.370 161 G HA2 -0.118 3.843 3.960 0.002 0.000 0.174 161 G HA3 -0.118 3.843 3.960 0.002 0.000 0.174 161 G C 0.347 175.235 174.900 -0.019 0.000 1.002 161 G CA -0.012 45.089 45.100 0.002 0.000 0.730 161 G HN 1.276 nan 8.290 nan 0.000 0.497 162 C N 1.665 120.947 119.300 -0.031 0.000 2.651 162 C HA 0.611 5.072 4.460 0.002 0.000 0.410 162 C C 1.739 176.716 174.990 -0.022 0.000 1.372 162 C CA 0.516 59.508 59.018 -0.043 0.000 1.707 162 C CB 0.114 27.833 27.740 -0.035 0.000 2.501 162 C HN 0.578 nan 8.230 nan 0.000 0.598 163 Q N 3.112 122.893 119.800 -0.031 0.000 2.398 163 Q HA 0.221 4.562 4.340 0.002 0.000 0.204 163 Q C 0.032 176.015 176.000 -0.029 0.000 0.932 163 Q CA 0.639 56.428 55.803 -0.022 0.000 0.916 163 Q CB 0.429 29.154 28.738 -0.021 0.000 1.024 163 Q HN 0.768 nan 8.270 nan 0.000 0.504 164 V N 1.010 120.898 119.914 -0.043 0.000 2.686 164 V HA 0.386 4.507 4.120 0.002 0.000 0.306 164 V C -0.728 175.338 176.094 -0.046 0.000 1.065 164 V CA -1.105 61.166 62.300 -0.049 0.000 0.894 164 V CB 1.955 33.736 31.823 -0.070 0.000 1.004 164 V HN -0.007 nan 8.190 nan 0.000 0.424 165 V N 1.367 121.268 119.914 -0.021 0.000 2.495 165 V HA 1.013 5.134 4.120 0.002 0.000 0.298 165 V C 0.055 176.152 176.094 0.006 0.000 1.031 165 V CA -0.679 61.629 62.300 0.013 0.000 0.871 165 V CB 1.656 33.512 31.823 0.054 0.000 0.988 165 V HN 1.210 nan 8.190 nan 0.000 0.432 166 A N 6.191 129.030 122.820 0.031 0.000 2.431 166 A HA 0.808 5.129 4.320 0.002 0.000 0.318 166 A C -2.643 175.073 177.584 0.220 0.000 1.330 166 A CA -1.680 50.400 52.037 0.070 0.000 0.804 166 A CB 0.852 19.844 19.000 -0.014 0.000 1.135 166 A HN 0.752 nan 8.150 nan 0.000 0.483 167 P HA 0.114 nan 4.420 nan 0.000 0.276 167 P C 0.667 178.107 177.300 0.233 0.000 1.253 167 P CA 0.151 63.343 63.100 0.152 0.000 0.766 167 P CB 1.521 33.264 31.700 0.071 0.000 0.845 168 S N 1.548 117.275 115.700 0.045 0.000 2.460 168 S HA -0.006 4.465 4.470 0.002 0.000 0.226 168 S C 0.783 175.286 174.600 -0.161 0.000 1.057 168 S CA 0.114 58.130 58.200 -0.306 0.000 0.948 168 S CB -0.847 61.941 63.200 -0.687 0.000 0.822 168 S HN 0.385 nan 8.310 nan 0.000 0.512 173 G N 0.950 109.736 108.800 -0.022 0.000 3.324 173 G HA2 0.241 4.202 3.960 0.002 0.000 0.232 173 G HA3 0.241 4.202 3.960 0.002 0.000 0.232 173 G C 1.205 176.091 174.900 -0.023 0.000 1.213 173 G CA 1.040 46.128 45.100 -0.021 0.000 1.637 173 G HN 0.475 nan 8.290 nan 0.000 0.572 174 R N -0.500 119.986 120.500 -0.023 0.000 2.105 174 R HA -0.018 4.323 4.340 0.002 0.000 0.239 174 R C 2.442 178.732 176.300 -0.017 0.000 1.135 174 R CA 1.767 57.854 56.100 -0.022 0.000 0.967 174 R CB -0.885 29.405 30.300 -0.017 0.000 0.861 174 R HN 0.397 nan 8.270 nan 0.000 0.442 175 V N 0.845 120.751 119.914 -0.013 0.000 2.283 175 V HA -0.250 3.871 4.120 0.002 0.000 0.243 175 V C 2.550 178.635 176.094 -0.016 0.000 1.039 175 V CA 2.101 64.393 62.300 -0.013 0.000 1.016 175 V CB -0.470 31.343 31.823 -0.015 0.000 0.650 175 V HN 0.770 nan 8.190 nan 0.000 0.449 176 E N 0.563 120.753 120.200 -0.016 0.000 2.086 176 E HA -0.302 4.049 4.350 0.002 0.000 0.200 176 E C 2.163 178.755 176.600 -0.014 0.000 1.012 176 E CA 1.881 58.272 56.400 -0.014 0.000 0.812 176 E CB -0.298 29.394 29.700 -0.014 0.000 0.743 176 E HN 0.547 nan 8.360 nan 0.000 0.453 177 A N 0.815 123.623 122.820 -0.020 0.000 1.930 177 A HA -0.132 4.189 4.320 0.002 0.000 0.217 177 A C 2.219 179.788 177.584 -0.026 0.000 1.175 177 A CA 1.265 53.288 52.037 -0.024 0.000 0.627 177 A CB -0.531 18.448 19.000 -0.036 0.000 0.815 177 A HN 0.381 nan 8.150 nan 0.000 0.443 178 I N -0.616 119.938 120.570 -0.028 0.000 2.202 178 I HA -0.226 3.946 4.170 0.002 0.000 0.242 178 I C 2.299 178.405 176.117 -0.018 0.000 1.091 178 I CA 1.200 62.482 61.300 -0.031 0.000 1.368 178 I CB -0.223 37.762 38.000 -0.024 0.000 1.058 178 I HN 0.213 nan 8.210 nan 0.000 0.410 179 K N 0.664 121.058 120.400 -0.011 0.000 2.097 179 K HA -0.150 4.171 4.320 0.002 0.000 0.206 179 K C 1.888 178.494 176.600 0.009 0.000 1.049 179 K CA 1.143 57.429 56.287 -0.003 0.000 0.933 179 K CB -0.279 32.218 32.500 -0.006 0.000 0.717 179 K HN 0.393 nan 8.250 nan 0.000 0.442 180 E N 0.679 120.884 120.200 0.008 0.000 2.047 180 E HA -0.112 4.239 4.350 0.002 0.000 0.191 180 E C 2.099 178.734 176.600 0.057 0.000 0.987 180 E CA 1.007 57.421 56.400 0.023 0.000 0.799 180 E CB -0.224 29.485 29.700 0.015 0.000 0.752 180 E HN 0.231 nan 8.360 nan 0.000 0.449 181 A N 1.802 124.648 122.820 0.045 0.000 1.883 181 A HA -0.162 4.159 4.320 0.002 0.000 0.217 181 A C 2.424 180.086 177.584 0.129 0.000 1.186 181 A CA 1.193 53.273 52.037 0.070 0.000 0.624 181 A CB -0.840 18.113 19.000 -0.077 0.000 0.822 181 A HN 0.142 nan 8.150 nan 0.000 0.444 182 L N -1.658 119.591 121.223 0.044 0.000 1.989 182 L HA -0.224 4.117 4.340 0.002 0.000 0.211 182 L C 2.858 179.782 176.870 0.090 0.000 1.071 182 L CA 2.119 56.990 54.840 0.052 0.000 0.749 182 L CB -0.412 41.658 42.059 0.019 0.000 0.890 182 L HN 0.544 nan 8.230 nan 0.000 0.431 183 M N -0.808 118.831 119.600 0.065 0.000 2.374 183 M HA -0.129 4.352 4.480 0.002 0.000 0.264 183 M C 2.187 178.514 176.300 0.045 0.000 1.067 183 M CA 1.427 56.754 55.300 0.046 0.000 1.103 183 M CB -0.011 32.603 32.600 0.024 0.000 1.402 183 M HN 0.281 nan 8.290 nan 0.000 0.444 184 A N -0.193 122.677 122.820 0.084 0.000 1.835 184 A HA -0.199 4.122 4.320 0.002 0.000 0.215 184 A C 1.214 178.705 177.584 -0.155 0.000 1.199 184 A CA 1.753 53.779 52.037 -0.019 0.000 0.615 184 A CB -1.303 17.717 19.000 0.034 0.000 0.838 184 A HN 0.679 nan 8.150 nan 0.000 0.444 185 H N -0.306 118.760 119.070 -0.007 0.000 2.787 185 H HA 0.373 4.930 4.556 0.002 0.000 0.302 185 H C 1.470 176.797 175.328 -0.002 0.000 1.098 185 H CA 0.223 56.269 56.048 -0.005 0.000 1.192 185 H CB -0.941 28.818 29.762 -0.006 0.000 1.316 185 H HN 0.676 nan 8.280 nan 0.000 0.590 186 G N 0.333 109.153 108.800 0.034 0.000 2.180 186 G HA2 -0.334 3.627 3.960 0.002 0.000 0.263 186 G HA3 -0.334 3.627 3.960 0.002 0.000 0.263 186 G C 0.827 175.750 174.900 0.038 0.000 0.989 186 G CA 0.727 45.843 45.100 0.027 0.000 0.692 186 G HN 0.538 nan 8.290 nan 0.000 0.526 187 L N 0.332 121.588 121.223 0.055 0.000 2.640 187 L HA 0.292 4.633 4.340 0.002 0.000 0.230 187 L C 2.704 179.591 176.870 0.027 0.000 1.123 187 L CA 0.472 55.336 54.840 0.039 0.000 0.900 187 L CB -0.067 42.018 42.059 0.042 0.000 1.146 187 L HN 0.239 nan 8.230 nan 0.000 0.484 188 G N 1.813 110.629 108.800 0.027 0.000 2.507 188 G HA2 -0.343 3.618 3.960 0.002 0.000 0.221 188 G HA3 -0.343 3.618 3.960 0.002 0.000 0.221 188 G C 1.168 176.074 174.900 0.010 0.000 1.119 188 G CA 1.464 46.575 45.100 0.018 0.000 0.751 188 G HN 0.689 nan 8.290 nan 0.000 0.574 189 N N -1.139 117.567 118.700 0.010 0.000 2.299 189 N HA 0.085 4.826 4.740 0.002 0.000 0.187 189 N C 1.857 177.370 175.510 0.005 0.000 1.099 189 N CA -0.036 53.017 53.050 0.006 0.000 0.867 189 N CB 0.125 38.615 38.487 0.005 0.000 0.974 189 N HN 0.211 nan 8.380 nan 0.000 0.477 190 R N -0.008 120.496 120.500 0.007 0.000 2.307 190 R HA 0.296 4.637 4.340 0.002 0.000 0.200 190 R C -0.347 175.954 176.300 0.003 0.000 0.893 190 R CA 0.095 56.199 56.100 0.006 0.000 1.042 190 R CB 0.636 30.943 30.300 0.011 0.000 1.059 190 R HN 0.099 nan 8.270 nan 0.000 0.530 191 V N 1.684 121.600 119.914 0.003 0.000 2.487 191 V HA 0.305 4.426 4.120 0.002 0.000 0.298 191 V C -0.123 175.967 176.094 -0.007 0.000 1.028 191 V CA -0.586 61.713 62.300 -0.002 0.000 0.860 191 V CB 2.092 33.917 31.823 0.003 0.000 0.991 191 V HN 0.058 nan 8.190 nan 0.000 0.427 192 S N 3.032 118.723 115.700 -0.015 0.000 2.608 192 S HA 0.683 5.154 4.470 0.002 0.000 0.291 192 S C -0.381 174.204 174.600 -0.025 0.000 1.146 192 S CA -0.541 57.646 58.200 -0.021 0.000 1.043 192 S CB 1.911 65.094 63.200 -0.029 0.000 1.037 192 S HN 0.469 nan 8.310 nan 0.000 0.520 193 V N 3.489 123.387 119.914 -0.027 0.000 2.384 193 V HA 0.433 4.554 4.120 0.002 0.000 0.287 193 V C -0.299 175.769 176.094 -0.043 0.000 1.020 193 V CA -0.419 61.864 62.300 -0.027 0.000 0.850 193 V CB 1.206 33.017 31.823 -0.019 0.000 0.987 193 V HN 0.882 nan 8.190 nan 0.000 0.436 194 M N 5.764 125.331 119.600 -0.056 0.000 2.072 194 M HA 0.494 4.975 4.480 0.002 0.000 0.331 194 M C 0.093 176.340 176.300 -0.089 0.000 1.004 194 M CA -0.241 55.003 55.300 -0.093 0.000 0.952 194 M CB 1.245 33.762 32.600 -0.137 0.000 1.511 194 M HN 0.755 nan 8.290 nan 0.000 0.422 195 S N 3.762 119.420 115.700 -0.069 0.000 2.585 195 S HA 0.371 4.842 4.470 0.002 0.000 0.277 195 S C -0.705 173.876 174.600 -0.032 0.000 1.241 195 S CA -0.570 57.625 58.200 -0.008 0.000 1.041 195 S CB 0.598 63.796 63.200 -0.003 0.000 0.987 195 S HN 0.664 nan 8.310 nan 0.000 0.512 196 Y N 2.742 123.034 120.300 -0.014 0.000 2.532 196 Y HA 0.174 4.724 4.550 0.002 0.000 0.337 196 Y C 1.761 177.635 175.900 -0.043 0.000 1.274 196 Y CA -0.199 57.895 58.100 -0.009 0.000 1.817 196 Y CB -0.794 37.660 38.460 -0.011 0.000 1.769 196 Y HN 0.816 nan 8.280 nan 0.000 0.447 197 S N 1.504 117.224 115.700 0.034 0.000 2.354 197 S HA -0.161 4.310 4.470 0.002 0.000 0.219 197 S C 1.159 175.731 174.600 -0.046 0.000 1.035 197 S CA 1.253 59.446 58.200 -0.012 0.000 1.037 197 S CB -0.141 63.038 63.200 -0.036 0.000 0.956 197 S HN 0.549 nan 8.310 nan 0.000 0.428 198 A N 1.446 124.233 122.820 -0.054 0.000 2.508 198 A HA 0.481 4.802 4.320 0.002 0.000 0.336 198 A C -0.154 177.321 177.584 -0.182 0.000 1.360 198 A CA -0.516 51.405 52.037 -0.194 0.000 0.841 198 A CB 0.357 19.291 19.000 -0.109 0.000 1.136 198 A HN 0.094 nan 8.150 nan 0.000 0.489 199 K N 3.398 123.675 120.400 -0.204 0.000 2.292 199 K HA 0.413 4.734 4.320 0.002 0.000 0.270 199 K C -1.420 175.069 176.600 -0.184 0.000 1.062 199 K CA -0.204 56.041 56.287 -0.071 0.000 0.916 199 K CB 0.153 32.643 32.500 -0.017 0.000 1.166 199 K HN 0.484 nan 8.250 nan 0.000 0.458 200 F N 0.938 120.825 119.950 -0.105 0.000 2.371 200 F HA 0.299 4.827 4.527 0.002 0.000 0.329 200 F C 1.151 176.967 175.800 0.027 0.000 1.107 200 F CA -0.772 57.153 58.000 -0.124 0.000 1.137 200 F CB 0.936 39.685 39.000 -0.419 0.000 1.214 200 F HN 0.474 nan 8.300 nan 0.000 0.536 201 A N 2.197 125.161 122.820 0.240 0.000 2.906 201 A HA 0.350 4.671 4.320 0.002 0.000 0.289 201 A C 0.282 177.949 177.584 0.139 0.000 1.675 201 A CA 0.002 52.158 52.037 0.197 0.000 1.372 201 A CB -0.902 18.179 19.000 0.135 0.000 1.091 201 A HN 0.567 nan 8.150 nan 0.000 0.579 202 S N 0.596 116.310 115.700 0.025 0.000 2.617 202 S HA 0.285 4.756 4.470 0.002 0.000 0.283 202 S C 1.261 175.663 174.600 -0.329 0.000 1.189 202 S CA -0.125 57.978 58.200 -0.162 0.000 1.036 202 S CB 0.694 63.764 63.200 -0.217 0.000 1.014 202 S HN 1.219 nan 8.310 nan 0.000 0.522 203 C N 3.255 122.317 119.300 -0.398 0.000 2.562 203 C HA 0.362 4.823 4.460 0.002 0.000 0.266 203 C C 1.642 176.317 174.990 -0.525 0.000 1.382 203 C CA -0.342 58.420 59.018 -0.426 0.000 1.742 203 C CB -2.157 25.304 27.740 -0.466 0.000 1.812 203 C HN 0.793 nan 8.230 nan 0.000 0.559 204 F N -0.093 119.728 119.950 -0.215 0.000 2.802 204 F HA 0.156 4.684 4.527 0.002 0.000 0.300 204 F C 1.671 177.425 175.800 -0.078 0.000 1.168 204 F CA 0.363 58.285 58.000 -0.131 0.000 1.433 204 F CB -0.832 38.133 39.000 -0.058 0.000 1.115 204 F HN 0.244 nan 8.300 nan 0.000 0.582 205 Y N -0.153 120.246 120.300 0.165 0.000 2.529 205 Y HA 0.174 4.725 4.550 0.002 0.000 0.290 205 Y C 2.322 178.307 175.900 0.142 0.000 1.177 205 Y CA -0.337 57.845 58.100 0.138 0.000 1.305 205 Y CB -1.265 37.244 38.460 0.081 0.000 1.047 205 Y HN 0.105 nan 8.280 nan 0.000 0.522 206 G N 2.097 111.024 108.800 0.212 0.000 2.833 206 G HA2 -0.329 3.632 3.960 0.002 0.000 0.226 206 G HA3 -0.329 3.632 3.960 0.002 0.000 0.226 206 G C -0.424 174.540 174.900 0.107 0.000 1.228 206 G CA 1.454 46.633 45.100 0.132 0.000 0.779 206 G HN 0.284 nan 8.290 nan 0.000 0.651 207 P HA -0.014 nan 4.420 nan 0.000 0.221 207 P C 1.601 178.853 177.300 -0.079 0.000 1.150 207 P CA 0.707 63.801 63.100 -0.008 0.000 0.800 207 P CB -0.129 31.557 31.700 -0.023 0.000 0.787 208 F N 1.738 121.630 119.950 -0.097 0.000 2.171 208 F HA -0.169 4.359 4.527 0.002 0.000 0.300 208 F C 2.014 177.694 175.800 -0.199 0.000 1.090 208 F CA 1.370 59.280 58.000 -0.150 0.000 1.293 208 F CB -0.256 38.731 39.000 -0.021 0.000 1.013 208 F HN -0.224 nan 8.300 nan 0.000 0.486 209 R N -0.097 120.335 120.500 -0.113 0.000 2.115 209 R HA -0.139 4.202 4.340 0.002 0.000 0.230 209 R C 1.636 177.749 176.300 -0.312 0.000 1.111 209 R CA 1.543 57.519 56.100 -0.207 0.000 0.976 209 R CB -1.057 29.229 30.300 -0.022 0.000 0.870 209 R HN 0.307 nan 8.270 nan 0.000 0.445 210 D N 1.887 122.121 120.400 -0.277 0.000 2.088 210 D HA -0.116 4.525 4.640 0.002 0.000 0.191 210 D C 1.094 177.138 176.300 -0.427 0.000 0.992 210 D CA 1.821 55.650 54.000 -0.285 0.000 0.831 210 D CB -0.162 40.494 40.800 -0.240 0.000 0.973 210 D HN 0.300 nan 8.370 nan 0.000 0.447 211 A N -0.581 121.854 122.820 -0.641 0.000 2.167 211 A HA 0.398 4.719 4.320 0.002 0.000 0.220 211 A C 0.267 177.357 177.584 -0.824 0.000 1.548 211 A CA 1.068 52.552 52.037 -0.921 0.000 1.583 211 A CB -1.162 16.857 19.000 -1.635 0.000 0.761 211 A HN 0.324 nan 8.150 nan 0.000 0.627 227 P HA 0.146 nan 4.420 nan 0.000 0.269 227 P C -2.140 175.388 177.300 0.379 0.000 1.209 227 P CA -0.912 62.307 63.100 0.199 0.000 0.776 227 P CB 0.379 32.162 31.700 0.138 0.000 0.876 228 P HA -0.126 nan 4.420 nan 0.000 0.215 228 P C 1.217 178.686 177.300 0.280 0.000 1.153 228 P CA 1.773 65.086 63.100 0.356 0.000 0.853 228 P CB -0.207 31.637 31.700 0.240 0.000 0.788 229 G N -1.075 107.849 108.800 0.208 0.000 3.262 229 G HA2 0.223 4.184 3.960 0.002 0.000 0.228 229 G HA3 0.223 4.184 3.960 0.002 0.000 0.228 229 G C 0.518 175.536 174.900 0.196 0.000 1.197 229 G CA 0.171 45.368 45.100 0.162 0.000 0.819 229 G HN 0.326 nan 8.290 nan 0.000 0.531 230 A N 0.614 123.607 122.820 0.288 0.000 3.215 230 A HA 0.454 4.775 4.320 0.002 0.000 0.269 230 A C 1.613 179.350 177.584 0.256 0.000 1.517 230 A CA -0.459 51.715 52.037 0.228 0.000 1.221 230 A CB -0.273 18.827 19.000 0.167 0.000 1.160 230 A HN 0.372 nan 8.150 nan 0.000 0.620 231 R N 0.923 121.563 120.500 0.233 0.000 2.097 231 R HA -0.194 4.147 4.340 0.002 0.000 0.236 231 R C 2.135 178.524 176.300 0.147 0.000 1.135 231 R CA 2.328 58.556 56.100 0.213 0.000 0.934 231 R CB -0.564 29.828 30.300 0.154 0.000 0.846 231 R HN 0.607 nan 8.270 nan 0.000 0.431 232 G N 1.115 109.978 108.800 0.106 0.000 2.491 232 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 232 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 232 G C 1.284 176.221 174.900 0.061 0.000 1.180 232 G CA 0.900 46.044 45.100 0.074 0.000 0.774 232 G HN 0.226 nan 8.290 nan 0.000 0.562 233 L N 1.369 122.625 121.223 0.055 0.000 2.042 233 L HA 0.032 4.373 4.340 0.002 0.000 0.210 233 L C 3.294 180.157 176.870 -0.011 0.000 1.076 233 L CA 1.756 56.608 54.840 0.021 0.000 0.749 233 L CB -0.992 41.075 42.059 0.014 0.000 0.893 233 L HN 0.315 nan 8.230 nan 0.000 0.432 234 A N -1.113 121.702 122.820 -0.008 0.000 1.858 234 A HA -0.170 4.151 4.320 0.002 0.000 0.216 234 A C 2.150 179.735 177.584 0.002 0.000 1.190 234 A CA 1.564 53.553 52.037 -0.079 0.000 0.617 234 A CB -0.770 18.224 19.000 -0.010 0.000 0.827 234 A HN 0.296 nan 8.150 nan 0.000 0.443 235 L N -0.405 120.858 121.223 0.065 0.000 2.083 235 L HA -0.075 4.266 4.340 0.002 0.000 0.209 235 L C 2.583 179.496 176.870 0.072 0.000 1.083 235 L CA 1.688 56.579 54.840 0.086 0.000 0.752 235 L CB -0.786 41.329 42.059 0.093 0.000 0.899 235 L HN 0.334 nan 8.230 nan 0.000 0.433 236 R N -1.233 119.295 120.500 0.046 0.000 2.115 236 R HA -0.016 4.325 4.340 0.002 0.000 0.226 236 R C 2.268 178.579 176.300 0.020 0.000 1.100 236 R CA 0.987 57.109 56.100 0.037 0.000 0.980 236 R CB -0.352 29.963 30.300 0.026 0.000 0.875 236 R HN 0.353 nan 8.270 nan 0.000 0.445 237 A N 0.607 123.424 122.820 -0.004 0.000 1.898 237 A HA -0.105 4.216 4.320 0.002 0.000 0.216 237 A C 2.279 179.849 177.584 -0.023 0.000 1.181 237 A CA 1.220 53.242 52.037 -0.027 0.000 0.620 237 A CB -0.512 18.449 19.000 -0.065 0.000 0.819 237 A HN 0.098 nan 8.150 nan 0.000 0.442 238 V N 0.863 120.771 119.914 -0.010 0.000 2.255 238 V HA -0.292 3.829 4.120 0.002 0.000 0.247 238 V C 2.235 178.298 176.094 -0.051 0.000 1.051 238 V CA 2.417 64.702 62.300 -0.025 0.000 1.018 238 V CB -0.864 30.979 31.823 0.033 0.000 0.641 238 V HN 0.521 nan 8.190 nan 0.000 0.445 239 D N -0.393 120.031 120.400 0.041 0.000 2.133 239 D HA -0.211 4.430 4.640 0.002 0.000 0.195 239 D C 2.268 178.573 176.300 0.008 0.000 0.997 239 D CA 1.589 55.630 54.000 0.069 0.000 0.840 239 D CB -0.360 40.511 40.800 0.119 0.000 0.947 239 D HN 0.380 nan 8.370 nan 0.000 0.452 240 R N 0.705 121.206 120.500 0.002 0.000 2.081 240 R HA -0.155 4.186 4.340 0.002 0.000 0.235 240 R C 1.374 177.659 176.300 -0.026 0.000 1.131 240 R CA 1.562 57.658 56.100 -0.008 0.000 0.960 240 R CB 0.002 30.297 30.300 -0.009 0.000 0.856 240 R HN -0.003 nan 8.270 nan 0.000 0.436 241 D N -0.139 120.235 120.400 -0.043 0.000 2.144 241 D HA -0.109 4.532 4.640 0.002 0.000 0.199 241 D C 1.919 178.174 176.300 -0.075 0.000 0.984 241 D CA 1.028 54.995 54.000 -0.055 0.000 0.834 241 D CB -0.025 40.738 40.800 -0.061 0.000 0.955 241 D HN 0.087 nan 8.370 nan 0.000 0.465 242 V N 0.988 120.833 119.914 -0.115 0.000 2.358 242 V HA -0.207 3.914 4.120 0.002 0.000 0.246 242 V C 2.405 178.467 176.094 -0.053 0.000 1.047 242 V CA 1.470 63.692 62.300 -0.130 0.000 1.035 242 V CB -0.332 31.347 31.823 -0.239 0.000 0.658 242 V HN 0.164 nan 8.190 nan 0.000 0.452 243 R N 0.119 120.603 120.500 -0.027 0.000 2.096 243 R HA -0.160 4.181 4.340 0.002 0.000 0.235 243 R C 2.018 178.311 176.300 -0.013 0.000 1.127 243 R CA 1.491 57.587 56.100 -0.007 0.000 0.968 243 R CB -0.306 29.996 30.300 0.004 0.000 0.861 243 R HN 0.582 nan 8.270 nan 0.000 0.440 244 E N -0.382 119.806 120.200 -0.020 0.000 2.511 244 E HA -0.001 4.350 4.350 0.002 0.000 0.196 244 E C 0.515 177.103 176.600 -0.020 0.000 1.066 244 E CA 0.339 56.728 56.400 -0.018 0.000 0.871 244 E CB 0.339 30.028 29.700 -0.019 0.000 0.863 244 E HN 0.581 nan 8.360 nan 0.000 0.520 245 G N 0.754 109.540 108.800 -0.025 0.000 2.134 245 G HA2 -0.266 3.695 3.960 0.002 0.000 0.209 245 G HA3 -0.266 3.695 3.960 0.002 0.000 0.209 245 G C 0.263 175.145 174.900 -0.031 0.000 0.993 245 G CA -0.123 44.962 45.100 -0.024 0.000 0.669 245 G HN 0.417 nan 8.290 nan 0.000 0.519 246 A N 0.178 122.971 122.820 -0.045 0.000 2.488 246 A HA 0.524 4.845 4.320 0.002 0.000 0.249 246 A C 1.244 178.797 177.584 -0.052 0.000 1.083 246 A CA 0.814 52.821 52.037 -0.050 0.000 0.768 246 A CB 0.314 19.276 19.000 -0.064 0.000 1.017 246 A HN 0.260 nan 8.150 nan 0.000 0.496 247 D N 1.671 122.045 120.400 -0.044 0.000 2.213 247 D HA 0.037 4.678 4.640 0.002 0.000 0.205 247 D C 0.311 176.583 176.300 -0.047 0.000 0.961 247 D CA 1.340 55.317 54.000 -0.039 0.000 0.853 247 D CB 0.108 40.889 40.800 -0.031 0.000 0.967 247 D HN 0.631 nan 8.370 nan 0.000 0.496 248 M N 0.741 120.306 119.600 -0.059 0.000 2.457 248 M HA 0.381 4.862 4.480 0.002 0.000 0.300 248 M C -0.888 175.363 176.300 -0.082 0.000 1.141 248 M CA -0.557 54.702 55.300 -0.068 0.000 0.901 248 M CB 3.246 35.802 32.600 -0.074 0.000 1.687 248 M HN -0.291 nan 8.290 nan 0.000 0.449 249 L N 2.460 123.636 121.223 -0.078 0.000 2.332 249 L HA 0.775 5.116 4.340 0.002 0.000 0.269 249 L C -0.550 176.273 176.870 -0.078 0.000 1.016 249 L CA -0.697 54.096 54.840 -0.079 0.000 0.809 249 L CB 1.921 43.937 42.059 -0.071 0.000 1.280 249 L HN 0.725 nan 8.230 nan 0.000 0.447 250 M N 1.354 120.914 119.600 -0.068 0.000 2.421 250 M HA 0.543 5.024 4.480 0.002 0.000 0.287 250 M C -2.125 174.181 176.300 0.010 0.000 1.183 250 M CA -0.545 54.719 55.300 -0.061 0.000 0.916 250 M CB 2.532 35.038 32.600 -0.157 0.000 1.701 250 M HN 0.304 nan 8.290 nan 0.000 0.470 251 V N 3.940 123.880 119.914 0.045 0.000 2.495 251 V HA 0.637 4.758 4.120 0.002 0.000 0.298 251 V C -0.838 175.349 176.094 0.155 0.000 1.031 251 V CA -0.585 61.787 62.300 0.121 0.000 0.871 251 V CB 2.024 33.936 31.823 0.149 0.000 0.988 251 V HN 0.826 nan 8.190 nan 0.000 0.432 252 K N 6.121 126.643 120.400 0.204 0.000 2.535 252 K HA 0.577 4.898 4.320 0.002 0.000 0.251 252 K C -2.994 173.733 176.600 0.212 0.000 0.942 252 K CA -1.566 54.860 56.287 0.232 0.000 0.798 252 K CB 3.064 35.708 32.500 0.240 0.000 1.267 252 K HN 0.319 nan 8.250 nan 0.000 0.434 253 P HA 0.105 nan 4.420 nan 0.000 0.285 253 P C -0.122 177.387 177.300 0.348 0.000 1.282 253 P CA -0.158 63.124 63.100 0.303 0.000 0.778 253 P CB 0.617 32.524 31.700 0.345 0.000 1.222 254 G N -0.965 108.057 108.800 0.370 0.000 2.600 254 G HA2 -0.051 3.910 3.960 0.002 0.000 0.225 254 G HA3 -0.051 3.910 3.960 0.002 0.000 0.225 254 G C 1.345 176.524 174.900 0.465 0.000 1.623 254 G CA 0.272 45.545 45.100 0.288 0.000 0.903 254 G HN 0.442 nan 8.290 nan 0.000 0.574 255 M N 1.425 121.415 119.600 0.649 0.000 2.143 255 M HA -0.063 4.418 4.480 0.002 0.000 0.258 255 M C -0.642 175.713 176.300 0.091 0.000 1.071 255 M CA 1.676 57.197 55.300 0.369 0.000 1.088 255 M CB -0.572 32.108 32.600 0.134 0.000 1.360 255 M HN 0.151 nan 8.290 nan 0.000 0.404 256 P HA -0.018 nan 4.420 nan 0.000 0.245 256 P C -0.387 176.501 177.300 -0.688 0.000 1.212 256 P CA 1.012 63.912 63.100 -0.334 0.000 0.774 256 P CB -0.148 31.316 31.700 -0.395 0.000 0.999 257 Y N -1.914 118.377 120.300 -0.016 0.000 2.720 257 Y HA 0.211 4.762 4.550 0.002 0.000 0.268 257 Y C 1.513 177.433 175.900 0.034 0.000 1.142 257 Y CA -0.458 57.602 58.100 -0.065 0.000 1.193 257 Y CB -0.182 38.197 38.460 -0.135 0.000 1.176 257 Y HN -0.224 nan 8.280 nan 0.000 0.542 258 L N 1.181 122.471 121.223 0.113 0.000 2.187 258 L HA -0.231 4.110 4.340 0.002 0.000 0.213 258 L C 2.145 179.074 176.870 0.098 0.000 1.100 258 L CA 1.822 56.744 54.840 0.137 0.000 0.765 258 L CB -0.606 41.522 42.059 0.115 0.000 0.904 258 L HN 0.431 nan 8.230 nan 0.000 0.437 259 D N -1.013 119.424 120.400 0.062 0.000 2.144 259 D HA -0.203 4.438 4.640 0.002 0.000 0.200 259 D C 2.095 178.457 176.300 0.102 0.000 0.978 259 D CA 1.062 55.099 54.000 0.060 0.000 0.833 259 D CB -0.333 40.487 40.800 0.033 0.000 0.961 259 D HN 0.263 nan 8.370 nan 0.000 0.470 260 I N 1.060 121.720 120.570 0.150 0.000 2.252 260 I HA -0.175 3.996 4.170 0.002 0.000 0.245 260 I C 2.693 178.917 176.117 0.178 0.000 1.102 260 I CA 0.497 61.923 61.300 0.210 0.000 1.385 260 I CB -0.763 37.452 38.000 0.359 0.000 1.064 260 I HN -0.034 nan 8.210 nan 0.000 0.414 261 V N 1.324 121.337 119.914 0.165 0.000 2.287 261 V HA -0.289 3.832 4.120 0.002 0.000 0.248 261 V C 2.777 178.932 176.094 0.102 0.000 1.053 261 V CA 2.028 64.403 62.300 0.125 0.000 1.027 261 V CB -0.795 31.096 31.823 0.113 0.000 0.646 261 V HN 0.344 nan 8.190 nan 0.000 0.447 262 R N 0.730 121.285 120.500 0.093 0.000 2.081 262 R HA -0.175 4.166 4.340 0.002 0.000 0.235 262 R C 2.061 178.400 176.300 0.066 0.000 1.131 262 R CA 1.958 58.100 56.100 0.071 0.000 0.960 262 R CB -0.684 29.651 30.300 0.058 0.000 0.856 262 R HN 0.622 nan 8.270 nan 0.000 0.436 263 E N -0.760 119.486 120.200 0.077 0.000 2.051 263 E HA -0.132 4.219 4.350 0.002 0.000 0.192 263 E C 1.936 178.581 176.600 0.076 0.000 0.991 263 E CA 1.698 58.140 56.400 0.069 0.000 0.799 263 E CB -0.105 29.647 29.700 0.087 0.000 0.748 263 E HN 0.091 nan 8.360 nan 0.000 0.449 264 V N 1.139 121.121 119.914 0.113 0.000 2.332 264 V HA -0.277 3.844 4.120 0.002 0.000 0.248 264 V C 2.247 178.426 176.094 0.141 0.000 1.055 264 V CA 1.842 64.235 62.300 0.155 0.000 1.038 264 V CB -0.350 31.565 31.823 0.153 0.000 0.651 264 V HN 0.133 nan 8.190 nan 0.000 0.450 265 K N 0.408 120.865 120.400 0.096 0.000 2.057 265 K HA -0.159 4.162 4.320 0.002 0.000 0.206 265 K C 1.732 178.359 176.600 0.045 0.000 1.050 265 K CA 1.583 57.916 56.287 0.076 0.000 0.935 265 K CB -0.577 31.958 32.500 0.058 0.000 0.715 265 K HN 0.443 nan 8.250 nan 0.000 0.439 266 D N 0.069 120.484 120.400 0.024 0.000 2.144 266 D HA -0.158 4.483 4.640 0.002 0.000 0.199 266 D C 1.668 177.935 176.300 -0.055 0.000 0.984 266 D CA 1.137 55.133 54.000 -0.006 0.000 0.834 266 D CB -0.039 40.758 40.800 -0.005 0.000 0.955 266 D HN 0.182 nan 8.370 nan 0.000 0.465 267 K N 0.013 120.348 120.400 -0.108 0.000 2.228 267 K HA -0.057 4.264 4.320 0.002 0.000 0.202 267 K C 0.231 176.505 176.600 -0.542 0.000 1.051 267 K CA 0.967 57.056 56.287 -0.330 0.000 0.960 267 K CB 0.246 32.493 32.500 -0.421 0.000 0.743 267 K HN 0.162 nan 8.250 nan 0.000 0.458 268 H N 0.161 119.239 119.070 0.015 0.000 2.379 268 H HA 0.185 4.742 4.556 0.002 0.000 0.229 268 H C -2.137 173.196 175.328 0.008 0.000 1.423 268 H CA -1.745 54.309 56.048 0.010 0.000 1.375 268 H CB 1.209 30.976 29.762 0.008 0.000 1.592 268 H HN 0.163 nan 8.280 nan 0.000 0.507 269 P HA -0.167 nan 4.420 nan 0.000 0.217 269 P C 0.568 177.897 177.300 0.047 0.000 1.148 269 P CA 1.423 64.550 63.100 0.045 0.000 0.828 269 P CB 0.313 32.024 31.700 0.019 0.000 0.783 270 D N -1.134 119.298 120.400 0.054 0.000 2.755 270 D HA 0.215 4.856 4.640 0.002 0.000 0.257 270 D C -0.042 176.278 176.300 0.033 0.000 1.291 270 D CA -0.425 53.597 54.000 0.037 0.000 0.836 270 D CB -0.766 40.050 40.800 0.027 0.000 1.059 270 D HN 0.167 nan 8.370 nan 0.000 0.486 271 L N 0.215 121.462 121.223 0.040 0.000 2.362 271 L HA 0.484 4.825 4.340 0.002 0.000 0.275 271 L C -2.448 174.426 176.870 0.008 0.000 0.998 271 L CA -2.322 52.527 54.840 0.014 0.000 0.820 271 L CB 2.513 44.571 42.059 -0.002 0.000 1.270 271 L HN -0.235 nan 8.230 nan 0.000 0.415 272 P HA 0.092 nan 4.420 nan 0.000 0.268 272 P C -1.108 176.180 177.300 -0.020 0.000 1.204 272 P CA -0.227 62.865 63.100 -0.013 0.000 0.768 272 P CB 0.658 32.343 31.700 -0.026 0.000 0.842 273 L N 3.308 124.523 121.223 -0.013 0.000 2.325 273 L HA 0.698 5.039 4.340 0.002 0.000 0.281 273 L C -0.568 176.277 176.870 -0.042 0.000 1.004 273 L CA -0.711 54.117 54.840 -0.019 0.000 0.823 273 L CB 1.012 43.077 42.059 0.010 0.000 1.236 273 L HN 0.387 nan 8.230 nan 0.000 0.415 274 A N 4.419 127.199 122.820 -0.067 0.000 2.303 274 A HA 0.769 5.090 4.320 0.002 0.000 0.317 274 A C -1.117 176.400 177.584 -0.112 0.000 1.149 274 A CA -0.519 51.458 52.037 -0.101 0.000 0.822 274 A CB 1.559 20.479 19.000 -0.134 0.000 1.131 274 A HN 0.676 nan 8.150 nan 0.000 0.493 275 V N 2.354 122.164 119.914 -0.173 0.000 2.588 275 V HA 0.504 4.625 4.120 0.002 0.000 0.304 275 V C -1.857 174.121 176.094 -0.194 0.000 1.042 275 V CA -0.516 61.638 62.300 -0.245 0.000 0.877 275 V CB 1.712 33.210 31.823 -0.541 0.000 0.996 275 V HN 0.811 nan 8.190 nan 0.000 0.425 276 Y N 5.814 126.031 120.300 -0.138 0.000 2.434 276 Y HA 0.400 4.951 4.550 0.002 0.000 0.341 276 Y C 0.368 176.352 175.900 0.140 0.000 0.965 276 Y CA -0.552 57.551 58.100 0.004 0.000 1.205 276 Y CB 0.479 38.983 38.460 0.074 0.000 1.121 276 Y HN 0.742 nan 8.280 nan 0.000 0.507 277 H N 6.464 125.755 119.070 0.368 0.000 3.109 277 H HA 0.364 4.921 4.556 0.002 0.000 0.266 277 H C -0.066 175.642 175.328 0.632 0.000 1.334 277 H CA -0.623 55.720 56.048 0.492 0.000 1.456 277 H CB 0.149 30.229 29.762 0.530 0.000 1.587 277 H HN 0.590 nan 8.280 nan 0.000 0.500 278 V N 2.417 122.667 119.914 0.560 0.000 3.319 278 V HA -0.013 4.108 4.120 0.002 0.000 0.303 278 V C 1.557 177.964 176.094 0.523 0.000 1.094 278 V CA 0.247 62.860 62.300 0.522 0.000 1.106 278 V CB 1.230 33.275 31.823 0.370 0.000 1.099 278 V HN 0.860 nan 8.190 nan 0.000 0.476 279 S N 2.064 118.095 115.700 0.550 0.000 2.378 279 S HA -0.199 4.272 4.470 0.002 0.000 0.229 279 S C 1.919 176.709 174.600 0.317 0.000 1.052 279 S CA 1.740 60.123 58.200 0.306 0.000 1.084 279 S CB -1.691 61.633 63.200 0.206 0.000 0.950 279 S HN 1.657 nan 8.310 nan 0.000 0.440 280 G N 1.016 110.029 108.800 0.354 0.000 2.470 280 G HA2 -0.093 3.868 3.960 0.002 0.000 0.220 280 G HA3 -0.093 3.868 3.960 0.002 0.000 0.220 280 G C 1.364 176.482 174.900 0.363 0.000 1.121 280 G CA 0.746 46.086 45.100 0.401 0.000 0.766 280 G HN 0.691 nan 8.290 nan 0.000 0.553 281 E N -0.743 119.615 120.200 0.263 0.000 2.122 281 E HA 0.031 4.382 4.350 0.002 0.000 0.190 281 E C 1.953 178.683 176.600 0.218 0.000 0.977 281 E CA 0.066 56.553 56.400 0.144 0.000 0.820 281 E CB -0.123 29.646 29.700 0.116 0.000 0.770 281 E HN 0.422 nan 8.360 nan 0.000 0.462 282 F N 2.079 122.073 119.950 0.074 0.000 2.075 282 F HA -0.193 4.335 4.527 0.001 0.000 0.297 282 F C 2.193 178.189 175.800 0.327 0.000 1.113 282 F CA 1.568 59.688 58.000 0.200 0.000 1.218 282 F CB -0.500 38.533 39.000 0.055 0.000 0.984 282 F HN -0.059 nan 8.300 nan 0.000 0.472 283 A N 1.802 125.009 122.820 0.644 0.000 1.883 283 A HA -0.250 4.071 4.320 0.002 0.000 0.217 283 A C 2.407 180.312 177.584 0.535 0.000 1.186 283 A CA 2.479 54.851 52.037 0.558 0.000 0.624 283 A CB -1.173 18.115 19.000 0.481 0.000 0.822 283 A HN 0.666 nan 8.150 nan 0.000 0.444 284 M N -1.646 118.220 119.600 0.442 0.000 2.117 284 M HA -0.094 4.387 4.480 0.002 0.000 0.262 284 M C 1.688 178.228 176.300 0.399 0.000 1.065 284 M CA 1.768 57.301 55.300 0.389 0.000 1.114 284 M CB -0.517 32.261 32.600 0.296 0.000 1.361 284 M HN 0.202 nan 8.290 nan 0.000 0.408 285 L N 0.199 121.650 121.223 0.380 0.000 2.056 285 L HA -0.115 4.226 4.340 0.002 0.000 0.207 285 L C 2.505 179.612 176.870 0.395 0.000 1.078 285 L CA 1.733 56.814 54.840 0.402 0.000 0.749 285 L CB -1.908 40.268 42.059 0.195 0.000 0.901 285 L HN 0.683 nan 8.230 nan 0.000 0.433 286 W N 0.801 122.198 121.300 0.162 0.000 2.329 286 W HA -0.256 4.405 4.660 0.001 0.000 0.324 286 W C 2.591 179.088 176.519 -0.038 0.000 1.222 286 W CA 1.845 59.201 57.345 0.018 0.000 1.270 286 W CB -0.567 28.820 29.460 -0.121 0.000 1.167 286 W HN 0.335 nan 8.180 nan 0.000 0.467 287 H N -0.540 118.736 119.070 0.342 0.000 2.457 287 H HA -0.054 4.503 4.556 0.002 0.000 0.294 287 H C 2.411 177.713 175.328 -0.044 0.000 1.064 287 H CA 1.500 57.650 56.048 0.170 0.000 1.330 287 H CB -1.054 28.867 29.762 0.265 0.000 1.395 287 H HN 0.276 nan 8.280 nan 0.000 0.541 288 G N 0.613 109.446 108.800 0.056 0.000 2.418 288 G HA2 -0.192 3.769 3.960 0.002 0.000 0.217 288 G HA3 -0.192 3.769 3.960 0.002 0.000 0.217 288 G C 2.005 176.442 174.900 -0.772 0.000 1.158 288 G CA 1.057 45.987 45.100 -0.283 0.000 0.771 288 G HN 0.488 nan 8.290 nan 0.000 0.545 289 A N -0.019 122.403 122.820 -0.663 0.000 1.898 289 A HA -0.039 4.282 4.320 0.002 0.000 0.216 289 A C 2.382 179.706 177.584 -0.434 0.000 1.181 289 A CA 1.804 53.480 52.037 -0.602 0.000 0.620 289 A CB -0.364 18.475 19.000 -0.268 0.000 0.819 289 A HN 0.301 nan 8.150 nan 0.000 0.442 290 Q N -0.454 119.105 119.800 -0.401 0.000 2.135 290 Q HA -0.131 4.210 4.340 0.002 0.000 0.204 290 Q C 2.235 178.139 176.000 -0.160 0.000 0.981 290 Q CA 1.569 57.218 55.803 -0.257 0.000 0.856 290 Q CB -0.646 28.002 28.738 -0.151 0.000 0.902 290 Q HN 0.665 nan 8.270 nan 0.000 0.425 291 A N -0.266 122.455 122.820 -0.166 0.000 2.209 291 A HA 0.212 4.533 4.320 0.002 0.000 0.212 291 A C 1.490 178.970 177.584 -0.173 0.000 1.158 291 A CA 1.140 53.100 52.037 -0.128 0.000 0.742 291 A CB -0.343 18.592 19.000 -0.108 0.000 0.790 291 A HN 0.455 nan 8.150 nan 0.000 0.472 292 G N -2.240 106.407 108.800 -0.255 0.000 2.137 292 G HA2 -0.045 3.916 3.960 0.002 0.000 0.237 292 G HA3 -0.045 3.916 3.960 0.002 0.000 0.237 292 G C 0.959 175.703 174.900 -0.261 0.000 1.002 292 G CA 0.778 45.742 45.100 -0.227 0.000 0.702 292 G HN 1.386 nan 8.290 nan 0.000 0.515 293 A N -0.896 121.664 122.820 -0.434 0.000 2.067 293 A HA 0.603 4.924 4.320 0.002 0.000 0.217 293 A C 0.754 178.178 177.584 -0.266 0.000 1.156 293 A CA 1.825 53.643 52.037 -0.364 0.000 0.683 293 A CB -0.246 18.507 19.000 -0.412 0.000 0.808 293 A HN 1.829 nan 8.150 nan 0.000 0.455 294 F N -3.662 116.246 119.950 -0.070 0.000 2.842 294 F HA 0.506 5.034 4.527 0.002 0.000 0.319 294 F C -1.356 174.376 175.800 -0.114 0.000 1.159 294 F CA -2.340 55.607 58.000 -0.088 0.000 0.902 294 F CB -0.004 38.943 39.000 -0.088 0.000 1.311 294 F HN -0.093 nan 8.300 nan 0.000 0.453 295 D N 1.388 121.918 120.400 0.217 0.000 2.348 295 D HA 0.286 4.927 4.640 0.002 0.000 0.253 295 D C 0.898 177.263 176.300 0.109 0.000 1.161 295 D CA -0.247 53.792 54.000 0.065 0.000 0.876 295 D CB 1.286 42.060 40.800 -0.042 0.000 1.160 295 D HN 0.735 nan 8.370 nan 0.000 0.459 296 L N 5.086 126.342 121.223 0.055 0.000 2.012 296 L HA -0.141 4.200 4.340 0.002 0.000 0.210 296 L C 2.158 178.927 176.870 -0.169 0.000 1.073 296 L CA 1.867 56.728 54.840 0.034 0.000 0.748 296 L CB -0.549 41.525 42.059 0.024 0.000 0.891 296 L HN 0.599 nan 8.230 nan 0.000 0.431 297 K N -0.723 119.464 120.400 -0.355 0.000 2.009 297 K HA -0.231 4.090 4.320 0.002 0.000 0.210 297 K C 1.978 178.108 176.600 -0.783 0.000 1.049 297 K CA 1.651 57.258 56.287 -1.133 0.000 0.929 297 K CB -0.354 31.401 32.500 -1.241 0.000 0.714 297 K HN 0.463 nan 8.250 nan 0.000 0.440 298 A N 0.798 123.337 122.820 -0.468 0.000 1.933 298 A HA -0.107 4.214 4.320 0.002 0.000 0.218 298 A C 2.273 179.646 177.584 -0.352 0.000 1.175 298 A CA 1.949 53.774 52.037 -0.352 0.000 0.628 298 A CB -0.675 18.188 19.000 -0.230 0.000 0.814 298 A HN 0.529 nan 8.150 nan 0.000 0.444 299 A N -0.736 121.859 122.820 -0.377 0.000 1.897 299 A HA 0.110 4.431 4.320 0.002 0.000 0.215 299 A C 2.204 179.535 177.584 -0.422 0.000 1.181 299 A CA 1.509 53.235 52.037 -0.518 0.000 0.620 299 A CB -0.776 17.670 19.000 -0.924 0.000 0.821 299 A HN 0.345 nan 8.150 nan 0.000 0.443 300 V N 0.263 119.955 119.914 -0.371 0.000 2.307 300 V HA -0.244 3.877 4.120 0.002 0.000 0.245 300 V C 2.560 178.510 176.094 -0.240 0.000 1.045 300 V CA 1.901 64.010 62.300 -0.318 0.000 1.024 300 V CB -0.820 30.846 31.823 -0.262 0.000 0.651 300 V HN 0.552 nan 8.190 nan 0.000 0.449 301 L N -0.152 120.926 121.223 -0.242 0.000 2.083 301 L HA -0.220 4.121 4.340 0.002 0.000 0.209 301 L C 2.602 179.341 176.870 -0.219 0.000 1.083 301 L CA 1.989 56.716 54.840 -0.189 0.000 0.752 301 L CB -0.531 41.391 42.059 -0.230 0.000 0.899 301 L HN 0.427 nan 8.230 nan 0.000 0.433 302 E N 0.210 120.250 120.200 -0.268 0.000 2.153 302 E HA -0.225 4.126 4.350 0.002 0.000 0.194 302 E C 2.150 178.564 176.600 -0.311 0.000 0.988 302 E CA 1.083 57.327 56.400 -0.259 0.000 0.811 302 E CB 0.051 29.588 29.700 -0.272 0.000 0.746 302 E HN 0.471 nan 8.360 nan 0.000 0.466 303 A N 0.424 123.013 122.820 -0.385 0.000 1.968 303 A HA -0.099 4.222 4.320 0.002 0.000 0.217 303 A C 2.063 179.234 177.584 -0.688 0.000 1.169 303 A CA 0.890 52.578 52.037 -0.582 0.000 0.638 303 A CB -0.207 18.419 19.000 -0.623 0.000 0.812 303 A HN 0.236 nan 8.150 nan 0.000 0.446 304 M N -0.428 118.947 119.600 -0.375 0.000 2.132 304 M HA -0.084 4.397 4.480 0.002 0.000 0.263 304 M C 2.171 178.404 176.300 -0.111 0.000 1.065 304 M CA 1.912 57.107 55.300 -0.176 0.000 1.122 304 M CB -1.985 30.592 32.600 -0.038 0.000 1.365 304 M HN 0.388 nan 8.290 nan 0.000 0.411 305 T N 1.451 115.925 114.554 -0.134 0.000 2.720 305 T HA -0.115 4.236 4.350 0.002 0.000 0.268 305 T C 1.914 176.563 174.700 -0.086 0.000 1.037 305 T CA 1.797 63.844 62.100 -0.089 0.000 1.144 305 T CB -0.350 68.456 68.868 -0.103 0.000 0.864 305 T HN 0.490 nan 8.240 nan 0.000 0.444 306 A N 1.154 123.870 122.820 -0.174 0.000 1.877 306 A HA -0.014 4.307 4.320 0.002 0.000 0.216 306 A C 1.966 179.554 177.584 0.006 0.000 1.186 306 A CA 1.288 53.244 52.037 -0.135 0.000 0.620 306 A CB -0.923 17.935 19.000 -0.236 0.000 0.822 306 A HN 0.404 nan 8.150 nan 0.000 0.443 307 F N 0.323 120.242 119.950 -0.052 0.000 2.095 307 F HA -0.156 4.372 4.527 0.002 0.000 0.298 307 F C 2.588 178.380 175.800 -0.013 0.000 1.104 307 F CA 1.240 59.223 58.000 -0.029 0.000 1.232 307 F CB -0.740 38.234 39.000 -0.043 0.000 0.987 307 F HN 0.140 nan 8.300 nan 0.000 0.475 308 R N 0.109 120.710 120.500 0.170 0.000 2.075 308 R HA -0.150 4.191 4.340 0.002 0.000 0.230 308 R C 2.313 178.655 176.300 0.071 0.000 1.140 308 R CA 1.255 57.413 56.100 0.095 0.000 0.928 308 R CB -1.157 29.178 30.300 0.058 0.000 0.834 308 R HN 0.229 nan 8.270 nan 0.000 0.429 309 R N 0.732 121.261 120.500 0.048 0.000 2.140 309 R HA -0.165 4.176 4.340 0.002 0.000 0.250 309 R C 1.911 178.239 176.300 0.047 0.000 1.150 309 R CA 1.978 58.098 56.100 0.033 0.000 0.966 309 R CB -0.299 30.007 30.300 0.010 0.000 0.869 309 R HN 0.267 nan 8.270 nan 0.000 0.445 310 A N -1.017 121.848 122.820 0.075 0.000 2.121 310 A HA 0.082 4.403 4.320 0.002 0.000 0.218 310 A C 1.523 179.153 177.584 0.076 0.000 1.154 310 A CA 1.421 53.508 52.037 0.084 0.000 0.679 310 A CB -0.095 18.983 19.000 0.129 0.000 0.795 310 A HN 0.665 nan 8.150 nan 0.000 0.458 311 G N -2.891 105.951 108.800 0.070 0.000 2.227 311 G HA2 0.221 4.182 3.960 0.002 0.000 0.168 311 G HA3 0.221 4.182 3.960 0.002 0.000 0.168 311 G C 0.331 175.260 174.900 0.048 0.000 1.006 311 G CA 0.002 45.135 45.100 0.056 0.000 0.684 311 G HN 1.422 nan 8.290 nan 0.000 0.489 312 A N 0.605 123.457 122.820 0.053 0.000 2.450 312 A HA 0.560 4.881 4.320 0.002 0.000 0.255 312 A C 1.000 178.597 177.584 0.023 0.000 1.096 312 A CA 0.780 52.829 52.037 0.021 0.000 0.778 312 A CB 0.300 19.296 19.000 -0.006 0.000 1.031 312 A HN 0.195 nan 8.150 nan 0.000 0.494 313 D N 1.288 121.691 120.400 0.005 0.000 2.301 313 D HA 0.159 4.800 4.640 0.002 0.000 0.206 313 D C 0.158 176.454 176.300 -0.006 0.000 0.979 313 D CA 1.123 55.126 54.000 0.006 0.000 0.874 313 D CB 0.358 41.158 40.800 0.000 0.000 0.968 313 D HN 0.558 nan 8.370 nan 0.000 0.510 314 I N 1.074 121.628 120.570 -0.027 0.000 2.582 314 I HA 0.348 4.519 4.170 0.002 0.000 0.292 314 I C -0.835 175.239 176.117 -0.072 0.000 1.066 314 I CA -0.738 60.534 61.300 -0.046 0.000 1.053 314 I CB 2.839 40.798 38.000 -0.067 0.000 1.241 314 I HN -0.344 nan 8.210 nan 0.000 0.421 315 I N 6.442 126.981 120.570 -0.053 0.000 2.439 315 I HA 0.394 4.565 4.170 0.002 0.000 0.285 315 I C -0.562 175.508 176.117 -0.078 0.000 1.021 315 I CA -0.334 60.932 61.300 -0.057 0.000 1.091 315 I CB 1.835 39.881 38.000 0.077 0.000 1.242 315 I HN 0.349 nan 8.210 nan 0.000 0.439 316 I N 5.626 126.083 120.570 -0.189 0.000 2.301 316 I HA 0.351 4.522 4.170 0.002 0.000 0.292 316 I C 0.199 176.158 176.117 -0.263 0.000 1.046 316 I CA 0.139 61.229 61.300 -0.351 0.000 1.282 316 I CB 1.201 38.736 38.000 -0.774 0.000 1.409 316 I HN 0.519 nan 8.210 nan 0.000 0.484 317 T N 4.175 118.665 114.554 -0.106 0.000 2.982 317 T HA 0.343 4.694 4.350 0.002 0.000 0.321 317 T C 0.384 175.162 174.700 0.130 0.000 1.229 317 T CA -0.385 61.782 62.100 0.112 0.000 1.044 317 T CB 0.715 69.859 68.868 0.460 0.000 1.184 317 T HN 0.399 nan 8.240 nan 0.000 0.477 318 Y N 2.118 122.686 120.300 0.446 0.000 2.574 318 Y HA 0.064 4.615 4.550 0.002 0.000 0.294 318 Y C 1.224 177.362 175.900 0.397 0.000 1.142 318 Y CA 0.588 58.946 58.100 0.429 0.000 1.314 318 Y CB -0.233 38.292 38.460 0.107 0.000 0.991 318 Y HN 0.688 nan 8.280 nan 0.000 0.555 319 Y N -0.451 120.206 120.300 0.596 0.000 2.578 319 Y HA -0.091 4.460 4.550 0.002 0.000 0.297 319 Y C 2.140 178.069 175.900 0.049 0.000 1.176 319 Y CA 0.260 58.546 58.100 0.311 0.000 1.315 319 Y CB -0.852 37.775 38.460 0.278 0.000 1.031 319 Y HN 0.082 nan 8.280 nan 0.000 0.524 320 T N 0.897 115.498 114.554 0.079 0.000 2.653 320 T HA -0.215 4.136 4.350 0.002 0.000 0.268 320 T C -0.411 174.123 174.700 -0.278 0.000 1.035 320 T CA 1.989 64.007 62.100 -0.137 0.000 1.154 320 T CB -1.168 67.540 68.868 -0.266 0.000 0.862 320 T HN 0.260 nan 8.240 nan 0.000 0.441 321 P HA -0.097 nan 4.420 nan 0.000 0.214 321 P C 1.654 178.774 177.300 -0.300 0.000 1.163 321 P CA 1.308 64.199 63.100 -0.347 0.000 0.889 321 P CB -0.067 31.462 31.700 -0.285 0.000 0.790 322 Q N -1.190 118.406 119.800 -0.341 0.000 2.224 322 Q HA -0.067 4.274 4.340 0.002 0.000 0.203 322 Q C 2.095 177.557 176.000 -0.897 0.000 0.970 322 Q CA 0.917 56.257 55.803 -0.772 0.000 0.865 322 Q CB -0.523 27.604 28.738 -1.019 0.000 0.922 322 Q HN 0.252 nan 8.270 nan 0.000 0.445 323 L N -0.255 120.756 121.223 -0.352 0.000 2.109 323 L HA -0.145 4.196 4.340 0.002 0.000 0.207 323 L C 2.069 178.927 176.870 -0.019 0.000 1.086 323 L CA 0.705 55.533 54.840 -0.019 0.000 0.760 323 L CB -0.231 41.892 42.059 0.107 0.000 0.910 323 L HN 0.235 nan 8.230 nan 0.000 0.437 324 L N -0.459 120.702 121.223 -0.102 0.000 2.017 324 L HA -0.236 4.105 4.340 0.002 0.000 0.208 324 L C 2.698 179.530 176.870 -0.063 0.000 1.073 324 L CA 1.221 56.016 54.840 -0.077 0.000 0.745 324 L CB -0.440 41.549 42.059 -0.118 0.000 0.894 324 L HN 0.318 nan 8.230 nan 0.000 0.432 325 Q N -0.595 119.126 119.800 -0.132 0.000 2.172 325 Q HA -0.196 4.145 4.340 0.002 0.000 0.200 325 Q C 1.936 177.959 176.000 0.038 0.000 0.964 325 Q CA 1.558 57.309 55.803 -0.085 0.000 0.855 325 Q CB -0.241 28.410 28.738 -0.145 0.000 0.918 325 Q HN 0.365 nan 8.270 nan 0.000 0.444 326 W N -0.285 121.014 121.300 -0.002 0.000 2.381 326 W HA -0.041 4.620 4.660 0.001 0.000 0.301 326 W C 1.472 177.981 176.519 -0.017 0.000 1.205 326 W CA 0.481 57.821 57.345 -0.009 0.000 1.285 326 W CB -0.691 28.760 29.460 -0.014 0.000 1.133 326 W HN 0.225 nan 8.180 nan 0.000 0.521 327 L N 0.228 121.570 121.223 0.198 0.000 2.465 327 L HA -0.086 4.255 4.340 0.002 0.000 0.224 327 L C 1.858 178.765 176.870 0.062 0.000 1.145 327 L CA 1.409 56.310 54.840 0.102 0.000 0.834 327 L CB -1.070 41.031 42.059 0.070 0.000 0.944 327 L HN -0.091 nan 8.230 nan 0.000 0.451 328 K N -1.195 119.243 120.400 0.064 0.000 2.358 328 K HA 0.083 4.404 4.320 0.002 0.000 0.197 328 K C 1.263 177.891 176.600 0.047 0.000 1.025 328 K CA 0.033 56.342 56.287 0.037 0.000 1.104 328 K CB 0.643 33.153 32.500 0.016 0.000 0.855 328 K HN 0.338 nan 8.250 nan 0.000 0.531 329 E N 0.746 120.992 120.200 0.078 0.000 2.083 329 E HA -0.022 4.329 4.350 0.002 0.000 0.193 329 E C 0.920 177.547 176.600 0.044 0.000 0.950 329 E CA 0.387 56.831 56.400 0.073 0.000 0.849 329 E CB 0.198 29.971 29.700 0.122 0.000 0.827 329 E HN 0.268 nan 8.360 nan 0.000 0.465 330 E N 0.000 120.227 120.200 0.046 0.000 2.725 330 E HA 0.000 4.351 4.350 0.002 0.000 0.291 330 E CA 0.000 56.409 56.400 0.015 0.000 0.976 330 E CB 0.000 29.706 29.700 0.010 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440