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 1ak4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 V N 1.966 121.901 119.914 0.035 0.000 2.270 2 V HA -0.166 nan 4.120 nan 0.000 0.245 2 V C -0.212 175.912 176.094 0.050 0.000 1.043 2 V CA 1.466 63.791 62.300 0.042 0.000 1.014 2 V CB 0.130 31.981 31.823 0.046 0.000 0.645 2 V HN 0.315 8.526 8.190 0.035 0.000 0.447 3 N N -1.711 117.024 118.700 0.060 0.000 2.442 3 N HA 0.362 nan 4.740 nan 0.000 0.265 3 N C -1.867 173.662 175.510 0.032 0.000 1.138 3 N CA -1.928 51.157 53.050 0.057 0.000 0.956 3 N CB 0.021 38.560 38.487 0.086 0.000 1.067 3 N HN -0.126 8.292 8.380 0.063 0.000 0.474 4 P HA 0.152 nan 4.420 nan 0.000 0.276 4 P C -1.408 175.907 177.300 0.024 0.000 1.244 4 P CA -0.617 62.503 63.100 0.033 0.000 0.801 4 P CB 1.165 32.893 31.700 0.046 0.000 1.006 5 T N 0.679 115.260 114.554 0.046 0.000 2.807 5 T HA 0.693 nan 4.350 nan 0.000 0.279 5 T C -1.086 173.685 174.700 0.119 0.000 0.993 5 T CA -0.133 62.002 62.100 0.059 0.000 0.970 5 T CB 1.802 70.696 68.868 0.044 0.000 0.950 5 T HN 0.283 8.554 8.240 0.052 0.000 0.441 6 V N -0.189 119.822 119.914 0.162 0.000 3.001 6 V HA 1.203 nan 4.120 nan 0.000 0.314 6 V C -2.280 173.974 176.094 0.266 0.000 1.099 6 V CA -3.429 58.992 62.300 0.201 0.000 0.989 6 V CB 3.099 35.031 31.823 0.183 0.000 1.040 6 V HN 0.477 8.761 8.190 0.156 0.000 0.434 7 F N -2.320 117.726 119.950 0.159 0.000 2.577 7 F HA 1.020 nan 4.527 nan 0.000 0.318 7 F C -2.352 173.699 175.800 0.419 0.000 1.065 7 F CA -3.338 54.745 58.000 0.138 0.000 0.929 7 F CB 3.453 42.501 39.000 0.080 0.000 1.237 7 F HN 0.377 8.656 8.300 -0.035 0.000 0.468 8 F N -0.323 119.807 119.950 0.300 0.000 2.495 8 F HA 0.521 nan 4.527 nan 0.000 0.327 8 F C -1.170 174.819 175.800 0.314 0.000 1.103 8 F CA -3.165 54.984 58.000 0.248 0.000 0.949 8 F CB 2.687 41.908 39.000 0.368 0.000 1.142 8 F HN 0.924 9.355 8.300 0.400 0.108 0.457 9 D N 4.184 124.860 120.400 0.460 0.000 2.443 9 D HA 0.426 nan 4.640 nan 0.000 0.221 9 D C -1.073 175.360 176.300 0.222 0.000 1.097 9 D CA -0.353 53.838 54.000 0.318 0.000 0.865 9 D CB 0.907 41.882 40.800 0.291 0.000 1.034 9 D HN 0.833 9.326 8.370 0.369 0.098 0.511 10 I N 3.000 123.691 120.570 0.201 0.000 2.474 10 I HA 0.385 nan 4.170 nan 0.000 0.287 10 I C -1.455 174.715 176.117 0.088 0.000 1.048 10 I CA -1.313 60.080 61.300 0.154 0.000 1.383 10 I CB -0.069 38.009 38.000 0.130 0.000 1.412 10 I HN 0.434 8.764 8.210 0.200 0.000 0.531 11 A N 6.744 129.599 122.820 0.060 0.000 2.401 11 A HA 0.745 nan 4.320 nan 0.000 0.310 11 A C -2.108 175.447 177.584 -0.048 0.000 1.075 11 A CA -1.612 50.433 52.037 0.014 0.000 0.746 11 A CB 3.414 22.428 19.000 0.023 0.000 1.277 11 A HN 0.644 8.842 8.150 0.080 0.000 0.425 12 V N 1.628 121.482 119.914 -0.100 0.000 2.350 12 V HA 0.363 nan 4.120 nan 0.000 0.285 12 V C -0.324 175.685 176.094 -0.143 0.000 1.014 12 V CA -1.405 60.760 62.300 -0.225 0.000 0.831 12 V CB 0.164 31.756 31.823 -0.385 0.000 1.000 12 V HN 0.811 8.860 8.190 -0.063 0.103 0.433 13 D N 9.063 129.392 120.400 -0.119 0.000 2.751 13 D HA -0.413 nan 4.640 nan 0.000 0.233 13 D C 0.219 176.498 176.300 -0.034 0.000 1.149 13 D CA 1.621 55.583 54.000 -0.063 0.000 0.682 13 D CB -1.225 39.542 40.800 -0.055 0.000 1.068 13 D HN 0.971 9.255 8.370 -0.144 0.000 0.429 14 G N -4.943 103.840 108.800 -0.027 0.000 2.299 14 G HA2 -0.477 nan 3.960 nan 0.000 0.237 14 G HA3 -0.477 nan 3.960 nan 0.000 0.237 14 G C -0.337 174.561 174.900 -0.004 0.000 1.027 14 G CA -0.051 45.044 45.100 -0.009 0.000 0.619 14 G HN 0.330 8.590 8.290 -0.033 0.010 0.513 15 E N 3.154 123.347 120.200 -0.011 0.000 2.290 15 E HA 0.239 nan 4.350 nan 0.000 0.277 15 E C -2.303 174.300 176.600 0.005 0.000 1.035 15 E CA -2.756 53.645 56.400 0.000 0.000 0.873 15 E CB -0.138 29.563 29.700 0.002 0.000 1.029 15 E HN -0.439 7.738 8.360 -0.024 0.168 0.419 16 P HA -0.165 nan 4.420 nan 0.000 0.263 16 P C -1.554 175.766 177.300 0.033 0.000 1.195 16 P CA 0.948 64.066 63.100 0.030 0.000 0.762 16 P CB 0.357 32.077 31.700 0.033 0.000 0.799 17 L N 5.255 126.502 121.223 0.041 0.000 2.265 17 L HA 0.352 nan 4.340 nan 0.000 0.195 17 L C -0.207 176.695 176.870 0.052 0.000 1.083 17 L CA 0.132 55.004 54.840 0.052 0.000 0.798 17 L CB 1.452 43.545 42.059 0.057 0.000 0.989 17 L HN 0.417 8.673 8.230 0.043 0.000 0.472 18 G N -4.315 104.521 108.800 0.059 0.000 2.315 18 G HA2 -0.079 nan 3.960 nan 0.000 0.294 18 G HA3 -0.079 nan 3.960 nan 0.000 0.294 18 G C -3.407 171.539 174.900 0.077 0.000 1.300 18 G CA -0.293 44.839 45.100 0.052 0.000 0.843 18 G HN -0.959 7.373 8.290 0.070 0.000 0.527 19 R N -0.609 119.925 120.500 0.056 0.000 2.393 19 R HA 0.784 nan 4.340 nan 0.000 0.310 19 R C -1.034 175.275 176.300 0.015 0.000 0.968 19 R CA -0.857 55.295 56.100 0.085 0.000 0.867 19 R CB 1.734 32.067 30.300 0.055 0.000 1.124 19 R HN 0.094 8.379 8.270 0.026 0.000 0.450 20 V N 7.403 127.322 119.914 0.008 0.000 2.459 20 V HA 0.518 nan 4.120 nan 0.000 0.295 20 V C -1.533 174.290 176.094 -0.452 0.000 1.029 20 V CA -1.409 60.739 62.300 -0.253 0.000 0.874 20 V CB 1.377 33.011 31.823 -0.315 0.000 0.985 20 V HN 0.557 8.833 8.190 0.144 0.000 0.438 21 S N 4.055 119.434 115.700 -0.536 0.000 2.578 21 S HA 0.986 nan 4.470 nan 0.000 0.301 21 S C -0.945 173.206 174.600 -0.749 0.000 1.091 21 S CA -2.383 55.533 58.200 -0.474 0.000 1.032 21 S CB 2.432 65.542 63.200 -0.150 0.000 1.064 21 S HN 0.797 8.739 8.310 -0.432 0.109 0.508 22 F N -0.940 118.908 119.950 -0.170 0.000 2.565 22 F HA 0.564 nan 4.527 nan 0.000 0.313 22 F C -1.441 174.210 175.800 -0.247 0.000 1.091 22 F CA -1.144 56.693 58.000 -0.271 0.000 0.915 22 F CB 3.992 42.749 39.000 -0.406 0.000 1.208 22 F HN 0.949 9.239 8.300 -0.018 0.000 0.453 23 E N 1.841 121.953 120.200 -0.147 0.000 2.197 23 E HA 0.646 nan 4.350 nan 0.000 0.281 23 E C -1.457 174.809 176.600 -0.557 0.000 0.995 23 E CA -1.498 54.751 56.400 -0.251 0.000 0.808 23 E CB 2.556 32.135 29.700 -0.202 0.000 1.093 23 E HN 0.675 8.934 8.360 -0.168 0.000 0.394 24 L N 5.278 126.264 121.223 -0.394 0.000 2.287 24 L HA 0.389 nan 4.340 nan 0.000 0.287 24 L C -0.064 176.632 176.870 -0.289 0.000 1.022 24 L CA -1.652 52.942 54.840 -0.410 0.000 0.814 24 L CB 1.377 43.388 42.059 -0.081 0.000 1.217 24 L HN 0.677 8.787 8.230 -0.200 0.000 0.420 25 F N 4.068 124.021 119.950 0.005 0.000 2.659 25 F HA 0.091 nan 4.527 nan 0.000 0.360 25 F C -0.034 175.794 175.800 0.047 0.000 1.218 25 F CA -2.129 55.878 58.000 0.013 0.000 1.317 25 F CB -2.864 36.127 39.000 -0.014 0.000 1.697 25 F HN 0.873 8.708 8.300 -0.584 0.115 0.637 26 A N 3.011 125.931 122.820 0.167 0.000 2.121 26 A HA -0.277 nan 4.320 nan 0.000 0.218 26 A C 0.408 178.060 177.584 0.113 0.000 1.154 26 A CA 2.345 54.458 52.037 0.126 0.000 0.679 26 A CB -0.688 18.366 19.000 0.089 0.000 0.795 26 A HN 0.068 8.281 8.150 0.122 0.010 0.458 27 D N -4.111 116.364 120.400 0.126 0.000 2.312 27 D HA -0.158 nan 4.640 nan 0.000 0.211 27 D C 1.004 177.348 176.300 0.073 0.000 0.964 27 D CA 1.846 55.898 54.000 0.087 0.000 0.877 27 D CB -0.067 40.780 40.800 0.078 0.000 0.924 27 D HN -0.310 8.425 8.370 0.157 -0.271 0.515 28 K N -2.118 118.344 120.400 0.103 0.000 2.344 28 K HA 0.135 nan 4.320 nan 0.000 0.200 28 K C 0.299 176.946 176.600 0.079 0.000 1.132 28 K CA 0.382 56.711 56.287 0.070 0.000 0.935 28 K CB 2.719 35.250 32.500 0.051 0.000 1.089 28 K HN -0.233 7.943 8.250 0.161 0.170 0.496 29 V N -3.782 116.207 119.914 0.125 0.000 2.384 29 V HA 0.613 nan 4.120 nan 0.000 0.257 29 V C -1.832 174.332 176.094 0.117 0.000 0.969 29 V CA -3.361 59.007 62.300 0.113 0.000 0.910 29 V CB -0.967 30.945 31.823 0.148 0.000 1.150 29 V HN 0.144 8.437 8.190 0.172 0.000 0.481 30 P HA -0.213 nan 4.420 nan 0.000 0.215 30 P C 1.200 178.548 177.300 0.080 0.000 1.157 30 P CA 3.095 66.241 63.100 0.078 0.000 0.868 30 P CB 0.207 31.938 31.700 0.052 0.000 0.788 31 K N -2.499 117.937 120.400 0.060 0.000 2.147 31 K HA -0.290 nan 4.320 nan 0.000 0.205 31 K C 2.342 179.012 176.600 0.118 0.000 1.049 31 K CA 3.496 59.809 56.287 0.043 0.000 0.936 31 K CB -0.108 32.345 32.500 -0.077 0.000 0.722 31 K HN -0.421 8.108 8.250 0.043 -0.253 0.446 32 T N 0.844 115.496 114.554 0.162 0.000 2.937 32 T HA -0.054 nan 4.350 nan 0.000 0.260 32 T C 1.765 176.457 174.700 -0.012 0.000 1.051 32 T CA 3.847 66.037 62.100 0.149 0.000 1.141 32 T CB -0.439 68.462 68.868 0.054 0.000 0.879 32 T HN -0.407 8.096 8.240 0.133 -0.183 0.459 33 A N 1.724 124.612 122.820 0.114 0.000 1.902 33 A HA -0.261 nan 4.320 nan 0.000 0.217 33 A C 1.536 179.215 177.584 0.158 0.000 1.181 33 A CA 3.327 55.481 52.037 0.196 0.000 0.623 33 A CB -0.781 18.324 19.000 0.175 0.000 0.818 33 A HN 0.286 8.519 8.150 0.138 0.000 0.443 34 E N -1.524 118.739 120.200 0.104 0.000 2.058 34 E HA -0.387 nan 4.350 nan 0.000 0.194 34 E C 1.981 178.579 176.600 -0.002 0.000 0.997 34 E CA 2.719 59.153 56.400 0.056 0.000 0.801 34 E CB -0.264 29.473 29.700 0.061 0.000 0.746 34 E HN 0.249 8.672 8.360 0.106 0.000 0.450 35 N N -0.596 118.102 118.700 -0.004 0.000 2.036 35 N HA -0.320 nan 4.740 nan 0.000 0.195 35 N C 2.015 177.530 175.510 0.009 0.000 1.037 35 N CA 3.221 56.214 53.050 -0.095 0.000 0.855 35 N CB -0.034 38.442 38.487 -0.017 0.000 1.033 35 N HN -0.631 7.786 8.380 0.062 0.000 0.423 36 F N 0.578 120.518 119.950 -0.017 0.000 2.146 36 F HA -0.301 nan 4.527 nan 0.000 0.298 36 F C 1.629 177.480 175.800 0.085 0.000 1.096 36 F CA 3.416 61.486 58.000 0.115 0.000 1.275 36 F CB 0.369 39.469 39.000 0.166 0.000 1.008 36 F HN -0.569 7.859 8.300 0.214 0.000 0.480 37 R N -0.136 120.474 120.500 0.185 0.000 2.080 37 R HA -0.524 nan 4.340 nan 0.000 0.236 37 R C 1.919 178.159 176.300 -0.101 0.000 1.137 37 R CA 3.775 59.911 56.100 0.059 0.000 0.943 37 R CB -0.122 30.221 30.300 0.071 0.000 0.846 37 R HN 0.359 8.782 8.270 0.255 0.000 0.431 38 A N -1.447 121.283 122.820 -0.150 0.000 1.972 38 A HA -0.202 nan 4.320 nan 0.000 0.219 38 A C 2.480 179.839 177.584 -0.376 0.000 1.169 38 A CA 2.924 54.814 52.037 -0.245 0.000 0.635 38 A CB -0.750 18.090 19.000 -0.267 0.000 0.810 38 A HN -0.073 8.012 8.150 -0.108 0.000 0.446 39 L N -4.703 116.249 121.223 -0.451 0.000 2.291 39 L HA -0.270 nan 4.340 nan 0.000 0.214 39 L C 1.956 178.430 176.870 -0.660 0.000 1.120 39 L CA 2.419 56.823 54.840 -0.727 0.000 0.799 39 L CB -0.513 40.917 42.059 -1.049 0.000 0.925 39 L HN -0.151 7.863 8.230 -0.361 0.000 0.446 40 S N -0.934 114.540 115.700 -0.377 0.000 2.406 40 S HA -0.178 nan 4.470 nan 0.000 0.224 40 S C 0.838 175.314 174.600 -0.207 0.000 1.030 40 S CA 3.466 61.565 58.200 -0.168 0.000 0.958 40 S CB 0.123 63.273 63.200 -0.083 0.000 0.811 40 S HN -0.392 7.569 8.310 -0.351 0.139 0.489 41 T N -6.260 108.166 114.554 -0.213 0.000 3.014 41 T HA 0.126 nan 4.350 nan 0.000 0.263 41 T C 1.895 176.462 174.700 -0.221 0.000 1.078 41 T CA 0.464 62.456 62.100 -0.181 0.000 1.135 41 T CB 0.623 69.409 68.868 -0.138 0.000 0.895 41 T HN -0.477 7.632 8.240 -0.218 0.000 0.480 42 G N 3.697 112.305 108.800 -0.319 0.000 2.143 42 G HA2 -0.372 nan 3.960 nan 0.000 0.248 42 G HA3 -0.372 nan 3.960 nan 0.000 0.248 42 G C 0.513 175.205 174.900 -0.348 0.000 0.991 42 G CA 0.297 45.176 45.100 -0.369 0.000 0.689 42 G HN 0.028 8.102 8.290 -0.361 0.000 0.522 43 E N -0.489 119.523 120.200 -0.314 0.000 2.472 43 E HA -0.180 nan 4.350 nan 0.000 0.200 43 E C 0.616 177.034 176.600 -0.304 0.000 1.046 43 E CA 1.776 58.023 56.400 -0.255 0.000 0.871 43 E CB -0.473 29.109 29.700 -0.197 0.000 0.806 43 E HN -0.362 7.767 8.360 -0.306 0.047 0.533 44 K N -2.820 117.286 120.400 -0.489 0.000 2.367 44 K HA 0.085 nan 4.320 nan 0.000 0.194 44 K C 0.529 176.833 176.600 -0.493 0.000 1.027 44 K CA -0.713 55.237 56.287 -0.562 0.000 1.075 44 K CB 0.031 31.955 32.500 -0.959 0.000 0.845 44 K HN -0.307 7.523 8.250 -0.596 0.062 0.529 45 G N -0.621 107.924 108.800 -0.426 0.000 2.194 45 G HA2 -0.306 nan 3.960 nan 0.000 0.236 45 G HA3 -0.306 nan 3.960 nan 0.000 0.236 45 G C -1.075 173.736 174.900 -0.147 0.000 0.987 45 G CA 0.390 45.371 45.100 -0.198 0.000 0.635 45 G HN -0.102 7.754 8.290 -0.439 0.171 0.520 46 F N -3.535 116.268 119.950 -0.245 0.000 2.643 46 F HA 0.546 nan 4.527 nan 0.000 0.314 46 F C -1.953 173.457 175.800 -0.651 0.000 1.096 46 F CA -2.385 55.389 58.000 -0.376 0.000 0.953 46 F CB 1.314 40.147 39.000 -0.279 0.000 1.345 46 F HN -0.738 6.794 8.300 -1.148 0.080 0.468 47 G N -1.407 106.867 108.800 -0.876 0.000 2.368 47 G HA2 -0.154 nan 3.960 nan 0.000 0.269 47 G HA3 -0.154 nan 3.960 nan 0.000 0.269 47 G C -1.486 172.901 174.900 -0.856 0.000 1.291 47 G CA 0.057 44.452 45.100 -1.175 0.000 0.903 47 G HN -0.447 7.404 8.290 -0.731 0.000 0.483 48 Y N -1.300 118.737 120.300 -0.439 0.000 2.373 48 Y HA -0.212 nan 4.550 nan 0.000 0.293 48 Y C 1.098 176.848 175.900 -0.248 0.000 1.129 48 Y CA 0.929 58.871 58.100 -0.263 0.000 1.226 48 Y CB 0.626 38.881 38.460 -0.340 0.000 1.000 48 Y HN -0.003 7.861 8.280 -0.693 0.000 0.549 49 K N -0.349 119.978 120.400 -0.121 0.000 2.430 49 K HA -0.399 nan 4.320 nan 0.000 0.280 49 K C 0.820 177.392 176.600 -0.047 0.000 1.063 49 K CA 1.906 58.132 56.287 -0.101 0.000 1.071 49 K CB -0.492 31.942 32.500 -0.111 0.000 0.899 49 K HN -0.469 7.639 8.250 -0.190 0.028 0.473 50 G N 6.479 115.267 108.800 -0.019 0.000 2.234 50 G HA2 -0.274 nan 3.960 nan 0.000 0.235 50 G HA3 -0.274 nan 3.960 nan 0.000 0.235 50 G C -0.561 174.370 174.900 0.051 0.000 0.997 50 G CA 0.017 45.127 45.100 0.016 0.000 0.623 50 G HN 0.928 9.097 8.290 -0.034 0.100 0.514 51 S N 0.708 116.450 115.700 0.070 0.000 2.614 51 S HA 0.200 nan 4.470 nan 0.000 0.265 51 S C -0.503 174.137 174.600 0.066 0.000 1.303 51 S CA -0.494 57.783 58.200 0.128 0.000 1.000 51 S CB 2.197 65.518 63.200 0.200 0.000 0.935 51 S HN -0.130 8.004 8.310 0.038 0.198 0.551 52 C N -2.507 116.844 119.300 0.084 0.000 2.562 52 C HA 0.919 nan 4.460 nan 0.000 0.332 52 C C -0.152 174.844 174.990 0.010 0.000 1.201 52 C CA -3.058 56.016 59.018 0.094 0.000 1.803 52 C CB 3.241 31.050 27.740 0.115 0.000 2.328 52 C HN 0.164 8.481 8.230 0.145 0.000 0.500 53 F N 2.235 122.231 119.950 0.077 0.000 2.405 53 F HA 0.089 nan 4.527 nan 0.000 0.358 53 F C 0.228 176.039 175.800 0.019 0.000 1.151 53 F CA 0.004 58.023 58.000 0.032 0.000 1.161 53 F CB -0.496 38.525 39.000 0.035 0.000 1.245 53 F HN 0.682 9.147 8.300 0.454 0.108 0.545 54 H N 2.330 121.448 119.070 0.080 0.000 2.544 54 H HA 0.042 nan 4.556 nan 0.000 0.269 54 H C -0.529 174.852 175.328 0.089 0.000 0.970 54 H CA 0.202 56.295 56.048 0.075 0.000 1.219 54 H CB 1.183 30.968 29.762 0.038 0.000 1.421 54 H HN -0.304 7.963 8.280 -0.021 0.000 0.555 55 R N -0.283 119.913 120.500 -0.507 0.000 2.507 55 R HA 0.382 nan 4.340 nan 0.000 0.298 55 R C -2.755 173.489 176.300 -0.092 0.000 1.087 55 R CA -0.598 55.339 56.100 -0.273 0.000 0.917 55 R CB 1.923 31.988 30.300 -0.392 0.000 1.173 55 R HN -0.907 6.979 8.270 -0.564 0.045 0.472 56 I N 7.554 128.136 120.570 0.020 0.000 2.439 56 I HA 0.538 nan 4.170 nan 0.000 0.285 56 I C -1.914 174.253 176.117 0.083 0.000 1.021 56 I CA -0.751 60.588 61.300 0.064 0.000 1.091 56 I CB 3.224 41.282 38.000 0.097 0.000 1.242 56 I HN 0.886 9.015 8.210 0.035 0.102 0.439 57 I N 7.195 127.829 120.570 0.105 0.000 2.354 57 I HA 0.401 nan 4.170 nan 0.000 0.286 57 I C -2.285 173.932 176.117 0.168 0.000 1.007 57 I CA -3.433 57.965 61.300 0.163 0.000 1.167 57 I CB 1.743 39.920 38.000 0.295 0.000 1.320 57 I HN 0.615 8.871 8.210 0.077 0.000 0.458 58 P HA -0.226 nan 4.420 nan 0.000 0.260 58 P C -0.352 177.025 177.300 0.129 0.000 1.185 58 P CA 1.142 64.300 63.100 0.096 0.000 0.763 58 P CB -0.533 31.200 31.700 0.056 0.000 0.776 59 G N 2.828 111.709 108.800 0.135 0.000 2.199 59 G HA2 -0.426 nan 3.960 nan 0.000 0.254 59 G HA3 -0.426 nan 3.960 nan 0.000 0.254 59 G C -0.999 174.068 174.900 0.279 0.000 0.982 59 G CA 0.871 46.068 45.100 0.162 0.000 0.632 59 G HN 0.300 8.974 8.290 0.110 -0.318 0.529 60 F N 1.946 121.948 119.950 0.085 0.000 2.373 60 F HA 0.555 nan 4.527 nan 0.000 0.253 60 F C -2.078 173.780 175.800 0.097 0.000 0.954 60 F CA -0.149 57.912 58.000 0.102 0.000 1.136 60 F CB 2.205 41.256 39.000 0.084 0.000 1.342 60 F HN -0.150 8.248 8.300 0.302 0.083 0.701 61 M N -8.090 111.400 119.600 -0.182 0.000 2.790 61 M HA 0.337 nan 4.480 nan 0.000 0.272 61 M C -2.717 173.551 176.300 -0.054 0.000 1.168 61 M CA -0.856 54.326 55.300 -0.196 0.000 0.829 61 M CB 2.997 35.331 32.600 -0.444 0.000 1.675 61 M HN -0.462 7.834 8.290 0.010 0.000 0.505 62 C N 0.126 119.470 119.300 0.072 0.000 2.303 62 C HA 0.686 nan 4.460 nan 0.000 0.326 62 C C -1.346 173.824 174.990 0.300 0.000 1.285 62 C CA -0.835 58.275 59.018 0.152 0.000 1.675 62 C CB 0.127 27.909 27.740 0.070 0.000 2.289 62 C HN 0.636 8.936 8.230 0.117 0.000 0.512 63 Q N 5.398 125.323 119.800 0.209 0.000 2.333 63 Q HA 0.814 nan 4.340 nan 0.000 0.267 63 Q C -1.636 174.174 176.000 -0.317 0.000 1.012 63 Q CA -1.428 54.354 55.803 -0.034 0.000 0.824 63 Q CB 3.690 32.330 28.738 -0.165 0.000 1.290 63 Q HN 0.723 9.080 8.270 0.144 0.000 0.449 64 G N 1.463 109.727 108.800 -0.892 0.000 2.911 64 G HA2 0.747 nan 3.960 nan 0.000 0.299 64 G HA3 0.747 nan 3.960 nan 0.000 0.299 64 G C -2.117 172.213 174.900 -0.949 0.000 1.283 64 G CA -0.775 43.666 45.100 -1.098 0.000 0.805 64 G HN 0.538 8.164 8.290 -1.107 0.000 0.548 65 G N -2.892 105.644 108.800 -0.439 0.000 2.195 65 G HA2 -0.455 nan 3.960 nan 0.000 0.224 65 G HA3 -0.455 nan 3.960 nan 0.000 0.224 65 G C -1.496 173.556 174.900 0.254 0.000 0.990 65 G CA 0.274 45.491 45.100 0.194 0.000 0.639 65 G HN 0.191 8.234 8.290 -0.411 0.000 0.514 66 D N 1.791 122.200 120.400 0.015 0.000 2.517 66 D HA 0.104 nan 4.640 nan 0.000 0.220 66 D C 0.311 176.526 176.300 -0.142 0.000 1.158 66 D CA -2.341 51.557 54.000 -0.169 0.000 0.992 66 D CB -1.305 39.321 40.800 -0.291 0.000 1.058 66 D HN -0.099 8.191 8.370 -0.022 0.067 0.516 67 F N 0.988 120.906 119.950 -0.055 0.000 2.710 67 F HA 0.128 nan 4.527 nan 0.000 0.298 67 F C -0.503 175.118 175.800 -0.299 0.000 1.137 67 F CA 0.607 58.563 58.000 -0.073 0.000 1.444 67 F CB -0.668 38.354 39.000 0.037 0.000 1.111 67 F HN -0.496 7.524 8.300 -0.407 0.036 0.580 68 T N -3.242 111.017 114.554 -0.490 0.000 2.914 68 T HA -0.046 nan 4.350 nan 0.000 0.240 68 T C 1.715 176.029 174.700 -0.643 0.000 1.025 68 T CA 0.988 62.825 62.100 -0.439 0.000 1.198 68 T CB 0.597 69.239 68.868 -0.378 0.000 0.892 68 T HN -0.621 7.152 8.240 -0.724 0.033 0.417 69 R N -1.562 118.622 120.500 -0.525 0.000 2.246 69 R HA 0.001 nan 4.340 nan 0.000 0.199 69 R C 0.333 176.474 176.300 -0.265 0.000 0.984 69 R CA 0.483 56.378 56.100 -0.342 0.000 1.015 69 R CB 0.545 30.718 30.300 -0.211 0.000 0.930 69 R HN -0.311 7.809 8.270 -0.456 -0.124 0.475 70 H N -5.353 113.631 119.070 -0.143 0.000 3.631 70 H HA -0.218 nan 4.556 nan 0.000 0.202 70 H C -0.469 174.713 175.328 -0.242 0.000 1.029 70 H CA 1.804 57.769 56.048 -0.138 0.000 1.208 70 H CB -1.706 28.027 29.762 -0.048 0.000 1.124 70 H HN -0.342 7.745 8.280 -0.605 -0.170 0.329 71 N N -2.959 115.589 118.700 -0.253 0.000 2.160 71 N HA 0.032 nan 4.740 nan 0.000 0.226 71 N C 0.104 175.393 175.510 -0.368 0.000 1.256 71 N CA -0.393 52.512 53.050 -0.241 0.000 0.890 71 N CB 1.911 40.357 38.487 -0.069 0.000 1.116 71 N HN -0.257 8.009 8.380 -0.239 -0.030 0.517 72 G N -0.670 107.758 108.800 -0.620 0.000 2.254 72 G HA2 -0.285 nan 3.960 nan 0.000 0.225 72 G HA3 -0.285 nan 3.960 nan 0.000 0.225 72 G C 0.272 175.089 174.900 -0.137 0.000 1.003 72 G CA 0.379 45.304 45.100 -0.292 0.000 0.622 72 G HN 0.200 8.294 8.290 -0.763 -0.262 0.507 73 T N 1.581 116.047 114.554 -0.146 0.000 3.258 73 T HA 0.333 nan 4.350 nan 0.000 0.259 73 T C -0.969 173.653 174.700 -0.131 0.000 0.963 73 T CA -0.896 61.145 62.100 -0.098 0.000 0.919 73 T CB -0.494 68.334 68.868 -0.068 0.000 1.110 73 T HN 0.017 8.405 8.240 -0.178 -0.254 0.550 74 G N -0.432 108.262 108.800 -0.177 0.000 2.753 74 G HA2 0.303 nan 3.960 nan 0.000 0.303 74 G HA3 0.303 nan 3.960 nan 0.000 0.303 74 G C -1.716 173.021 174.900 -0.271 0.000 1.242 74 G CA -0.312 44.653 45.100 -0.226 0.000 0.810 74 G HN -1.017 7.091 8.290 -0.174 0.077 0.515 75 G N -1.321 107.222 108.800 -0.428 0.000 2.663 75 G HA2 -0.307 nan 3.960 nan 0.000 0.686 75 G HA3 -0.307 nan 3.960 nan 0.000 0.686 75 G C -2.631 172.006 174.900 -0.439 0.000 1.246 75 G CA -0.399 44.336 45.100 -0.609 0.000 0.795 75 G HN 0.074 8.096 8.290 -0.447 0.000 0.627 76 K N -1.875 118.249 120.400 -0.460 0.000 2.562 76 K HA 0.484 nan 4.320 nan 0.000 0.267 76 K C -1.637 175.039 176.600 0.128 0.000 0.938 76 K CA -1.419 54.797 56.287 -0.118 0.000 0.840 76 K CB 3.663 36.058 32.500 -0.174 0.000 1.390 76 K HN -0.332 7.450 8.250 -0.780 0.000 0.428 77 S N -0.577 115.236 115.700 0.187 0.000 2.652 77 S HA 0.365 nan 4.470 nan 0.000 0.267 77 S C 1.834 176.476 174.600 0.071 0.000 1.201 77 S CA -0.204 58.112 58.200 0.194 0.000 0.996 77 S CB 2.696 66.074 63.200 0.297 0.000 1.054 77 S HN 0.082 8.494 8.310 0.171 0.000 0.561 78 I N -6.061 114.352 120.570 -0.262 0.000 3.684 78 I HA 0.119 nan 4.170 nan 0.000 0.304 78 I C -0.659 175.135 176.117 -0.539 0.000 1.278 78 I CA 0.902 61.989 61.300 -0.355 0.000 1.272 78 I CB -0.274 37.394 38.000 -0.552 0.000 1.029 78 I HN 0.458 8.817 8.210 -0.423 -0.402 0.458 79 Y N -2.189 118.073 120.300 -0.064 0.000 2.485 79 Y HA -0.027 nan 4.550 nan 0.000 0.260 79 Y C 0.308 176.205 175.900 -0.005 0.000 1.173 79 Y CA -1.176 56.881 58.100 -0.071 0.000 1.252 79 Y CB -0.064 38.298 38.460 -0.163 0.000 1.123 79 Y HN -0.541 7.457 8.280 -0.336 0.081 0.524 80 G N -1.697 107.150 108.800 0.079 0.000 2.493 80 G HA2 -0.276 nan 3.960 nan 0.000 0.206 80 G HA3 -0.276 nan 3.960 nan 0.000 0.206 80 G C -0.766 174.156 174.900 0.037 0.000 1.109 80 G CA 0.067 45.197 45.100 0.050 0.000 0.689 80 G HN -0.495 7.743 8.290 0.038 0.074 0.516 81 E N 0.630 120.889 120.200 0.099 0.000 4.069 81 E HA 0.198 nan 4.350 nan 0.000 0.186 81 E C -1.885 174.823 176.600 0.179 0.000 1.219 81 E CA -0.046 56.405 56.400 0.086 0.000 0.751 81 E CB 1.874 31.604 29.700 0.051 0.000 2.924 81 E HN -0.177 8.206 8.360 0.153 0.068 0.552 82 K N 0.578 121.083 120.400 0.174 0.000 2.323 82 K HA 0.463 nan 4.320 nan 0.000 0.259 82 K C -0.608 176.144 176.600 0.254 0.000 0.947 82 K CA -0.583 55.823 56.287 0.199 0.000 0.819 82 K CB 1.668 34.213 32.500 0.075 0.000 1.109 82 K HN -0.294 8.034 8.250 0.130 0.000 0.429 83 F N 3.263 123.246 119.950 0.056 0.000 2.557 83 F HA 0.528 nan 4.527 nan 0.000 0.336 83 F C -1.513 174.275 175.800 -0.020 0.000 1.058 83 F CA -2.856 55.144 58.000 -0.001 0.000 0.988 83 F CB 2.393 41.365 39.000 -0.047 0.000 1.275 83 F HN 0.820 9.214 8.300 0.333 0.106 0.488 84 E N -2.032 118.181 120.200 0.022 0.000 2.392 84 E HA -0.127 nan 4.350 nan 0.000 0.259 84 E C -0.728 175.754 176.600 -0.195 0.000 1.108 84 E CA -0.585 55.766 56.400 -0.081 0.000 0.916 84 E CB 0.565 30.253 29.700 -0.020 0.000 0.989 84 E HN 0.008 8.476 8.360 0.180 0.000 0.432 85 D N 2.746 123.039 120.400 -0.178 0.000 2.349 85 D HA -0.081 nan 4.640 nan 0.000 0.266 85 D C -0.473 175.644 176.300 -0.304 0.000 1.293 85 D CA 1.251 55.083 54.000 -0.280 0.000 0.926 85 D CB -0.802 39.852 40.800 -0.244 0.000 1.090 85 D HN 0.080 8.779 8.370 -0.108 -0.394 0.502 86 E N 5.712 125.761 120.200 -0.250 0.000 2.051 86 E HA -0.298 nan 4.350 nan 0.000 0.192 86 E C -1.049 175.425 176.600 -0.211 0.000 0.991 86 E CA 2.491 58.800 56.400 -0.152 0.000 0.799 86 E CB 0.832 30.501 29.700 -0.052 0.000 0.748 86 E HN 0.486 8.703 8.360 -0.239 0.000 0.449 87 N N -4.907 113.579 118.700 -0.357 0.000 3.355 87 N HA -0.051 nan 4.740 nan 0.000 0.238 87 N C -1.734 173.458 175.510 -0.530 0.000 1.466 87 N CA -0.321 52.515 53.050 -0.356 0.000 0.882 87 N CB 1.338 39.759 38.487 -0.111 0.000 1.406 87 N HN -0.461 7.673 8.380 -0.410 0.000 0.500 88 F N -1.867 118.114 119.950 0.051 0.000 2.879 88 F HA 0.372 nan 4.527 nan 0.000 0.354 88 F C 0.239 176.068 175.800 0.048 0.000 1.291 88 F CA -1.244 56.795 58.000 0.064 0.000 1.238 88 F CB -0.171 38.871 39.000 0.070 0.000 1.005 88 F HN -0.065 8.269 8.300 0.057 0.000 0.508 89 I N -0.636 120.012 120.570 0.130 0.000 2.315 89 I HA -0.311 nan 4.170 nan 0.000 0.248 89 I C 0.176 176.327 176.117 0.056 0.000 1.117 89 I CA 3.024 64.371 61.300 0.077 0.000 1.404 89 I CB 0.225 38.242 38.000 0.029 0.000 1.071 89 I HN -0.459 8.020 8.210 0.067 -0.228 0.419 90 L N -2.412 118.842 121.223 0.051 0.000 2.343 90 L HA 0.142 nan 4.340 nan 0.000 0.275 90 L C -1.255 175.640 176.870 0.042 0.000 1.056 90 L CA -0.866 53.973 54.840 -0.001 0.000 0.804 90 L CB 0.662 42.686 42.059 -0.057 0.000 1.203 90 L HN -0.313 7.959 8.230 0.070 0.000 0.440 91 K N -1.085 119.319 120.400 0.008 0.000 2.221 91 K HA 0.208 nan 4.320 nan 0.000 0.243 91 K C -0.736 175.860 176.600 -0.006 0.000 0.968 91 K CA -1.638 54.688 56.287 0.065 0.000 0.846 91 K CB 2.370 34.911 32.500 0.068 0.000 1.141 91 K HN 0.001 8.231 8.250 -0.033 0.000 0.434 92 H N 2.684 121.757 119.070 0.004 0.000 3.216 92 H HA 0.046 nan 4.556 nan 0.000 0.263 92 H C 0.528 175.835 175.328 -0.035 0.000 1.601 92 H CA 0.266 56.300 56.048 -0.024 0.000 1.509 92 H CB -1.796 27.935 29.762 -0.051 0.000 1.759 92 H HN 0.281 9.146 8.280 0.390 -0.351 0.533 93 T N -1.731 112.845 114.554 0.038 0.000 3.081 93 T HA 0.110 nan 4.350 nan 0.000 0.250 93 T C -0.347 174.370 174.700 0.028 0.000 1.100 93 T CA -0.189 61.927 62.100 0.027 0.000 1.038 93 T CB 0.387 69.256 68.868 0.002 0.000 0.962 93 T HN -0.105 8.130 8.240 -0.008 0.000 0.516 94 G N 0.503 109.322 108.800 0.032 0.000 2.317 94 G HA2 0.056 nan 3.960 nan 0.000 0.293 94 G HA3 0.056 nan 3.960 nan 0.000 0.293 94 G C -3.572 171.350 174.900 0.036 0.000 1.287 94 G CA -0.359 44.763 45.100 0.036 0.000 0.850 94 G HN -0.689 7.573 8.290 0.032 0.047 0.515 95 P HA 0.030 nan 4.420 nan 0.000 0.269 95 P C -0.306 177.002 177.300 0.014 0.000 1.209 95 P CA 0.255 63.376 63.100 0.034 0.000 0.776 95 P CB -0.197 31.523 31.700 0.033 0.000 0.876 96 G N 1.924 110.730 108.800 0.011 0.000 2.234 96 G HA2 -0.442 nan 3.960 nan 0.000 0.235 96 G HA3 -0.442 nan 3.960 nan 0.000 0.235 96 G C -0.319 174.557 174.900 -0.040 0.000 0.997 96 G CA -0.032 45.064 45.100 -0.007 0.000 0.623 96 G HN 0.838 9.144 8.290 0.027 0.000 0.514 97 I N 3.388 123.921 120.570 -0.062 0.000 2.662 97 I HA -0.139 nan 4.170 nan 0.000 0.285 97 I C -1.311 174.630 176.117 -0.293 0.000 1.161 97 I CA -0.094 61.111 61.300 -0.159 0.000 1.415 97 I CB -1.502 36.403 38.000 -0.158 0.000 1.385 97 I HN -0.660 7.441 8.210 -0.028 0.092 0.552 98 L N 9.461 130.402 121.223 -0.469 0.000 2.264 98 L HA 0.562 nan 4.340 nan 0.000 0.289 98 L C -2.109 174.210 176.870 -0.918 0.000 1.044 98 L CA -0.974 53.421 54.840 -0.742 0.000 0.807 98 L CB 1.679 43.090 42.059 -1.079 0.000 1.192 98 L HN 0.278 8.148 8.230 -0.435 0.099 0.425 99 S N 5.177 120.404 115.700 -0.789 0.000 2.595 99 S HA 0.692 nan 4.470 nan 0.000 0.281 99 S C -1.703 172.871 174.600 -0.045 0.000 1.117 99 S CA -1.769 56.134 58.200 -0.496 0.000 0.873 99 S CB 2.642 65.351 63.200 -0.819 0.000 1.108 99 S HN 0.864 8.683 8.310 -0.818 0.000 0.477 100 M N 3.493 123.302 119.600 0.348 0.000 2.184 100 M HA 0.110 nan 4.480 nan 0.000 0.351 100 M C -0.945 175.708 176.300 0.589 0.000 1.395 100 M CA -2.373 53.165 55.300 0.397 0.000 1.117 100 M CB -0.471 32.253 32.600 0.207 0.000 1.708 100 M HN 0.617 9.024 8.290 0.377 0.109 0.468 101 A N 7.191 130.342 122.820 0.552 0.000 2.527 101 A HA 0.117 nan 4.320 nan 0.000 0.313 101 A C -1.763 176.034 177.584 0.354 0.000 1.410 101 A CA -0.751 51.600 52.037 0.523 0.000 1.060 101 A CB -0.820 18.403 19.000 0.371 0.000 1.137 101 A HN 0.189 8.520 8.150 0.472 0.102 0.542 102 N N 1.063 119.988 118.700 0.375 0.000 2.491 102 N HA 0.131 nan 4.740 nan 0.000 0.279 102 N C -0.456 175.140 175.510 0.143 0.000 1.236 102 N CA -1.505 51.651 53.050 0.176 0.000 0.982 102 N CB 1.287 39.825 38.487 0.084 0.000 1.194 102 N HN -0.662 8.076 8.380 0.596 0.000 0.582 103 A N -1.872 120.992 122.820 0.073 0.000 2.793 103 A HA 0.351 nan 4.320 nan 0.000 0.301 103 A C -1.228 176.374 177.584 0.029 0.000 1.172 103 A CA -0.538 51.533 52.037 0.057 0.000 0.973 103 A CB -0.005 19.018 19.000 0.039 0.000 1.164 103 A HN 0.155 8.334 8.150 0.049 0.000 0.542 104 G N -1.223 107.584 108.800 0.012 0.000 2.353 104 G HA2 -0.140 nan 3.960 nan 0.000 0.424 104 G HA3 -0.140 nan 3.960 nan 0.000 0.424 104 G C -3.578 171.317 174.900 -0.008 0.000 1.320 104 G CA -0.265 44.832 45.100 -0.004 0.000 0.995 104 G HN -0.557 7.946 8.290 0.012 -0.206 0.580 105 P HA -0.167 nan 4.420 nan 0.000 0.263 105 P C -1.243 176.064 177.300 0.012 0.000 1.195 105 P CA 0.557 63.674 63.100 0.030 0.000 0.762 105 P CB -0.314 31.408 31.700 0.037 0.000 0.799 106 N N 1.173 119.871 118.700 -0.003 0.000 2.758 106 N HA -0.418 nan 4.740 nan 0.000 0.248 106 N C -0.606 174.872 175.510 -0.054 0.000 1.076 106 N CA 1.112 54.135 53.050 -0.046 0.000 0.696 106 N CB -1.720 36.757 38.487 -0.016 0.000 0.979 106 N HN 0.143 8.964 8.380 0.019 -0.430 0.550 107 T N -7.251 107.264 114.554 -0.065 0.000 3.355 107 T HA 0.144 nan 4.350 nan 0.000 0.276 107 T C -0.571 174.081 174.700 -0.079 0.000 1.003 107 T CA -1.387 60.686 62.100 -0.046 0.000 0.943 107 T CB 0.368 69.231 68.868 -0.009 0.000 1.158 107 T HN -0.395 7.809 8.240 -0.059 0.000 0.513 108 N N 3.618 122.176 118.700 -0.237 0.000 2.442 108 N HA 0.065 nan 4.740 nan 0.000 0.265 108 N C -0.326 175.129 175.510 -0.091 0.000 1.138 108 N CA 0.476 53.305 53.050 -0.368 0.000 0.956 108 N CB 0.708 38.524 38.487 -1.118 0.000 1.067 108 N HN -0.308 7.894 8.380 -0.298 0.000 0.474 109 G N 1.883 110.742 108.800 0.098 0.000 2.560 109 G HA2 0.281 nan 3.960 nan 0.000 0.212 109 G HA3 0.281 nan 3.960 nan 0.000 0.212 109 G C -1.339 173.757 174.900 0.326 0.000 2.038 109 G CA 0.183 45.418 45.100 0.225 0.000 0.728 109 G HN 0.063 8.395 8.290 0.071 0.000 0.784 110 S N -1.783 114.067 115.700 0.250 0.000 2.628 110 S HA 0.041 nan 4.470 nan 0.000 0.246 110 S C 0.321 175.262 174.600 0.568 0.000 1.062 110 S CA 0.174 58.635 58.200 0.435 0.000 1.028 110 S CB 1.909 65.336 63.200 0.378 0.000 0.985 110 S HN 0.088 8.478 8.310 0.133 0.000 0.551 111 Q N 1.724 121.715 119.800 0.319 0.000 2.332 111 Q HA 0.337 nan 4.340 nan 0.000 0.263 111 Q C -0.666 175.536 176.000 0.338 0.000 0.979 111 Q CA 0.714 56.652 55.803 0.225 0.000 0.885 111 Q CB 1.175 29.982 28.738 0.114 0.000 1.218 111 Q HN -0.288 8.107 8.270 0.207 0.000 0.405 112 F N -0.969 119.153 119.950 0.287 0.000 2.664 112 F HA 0.987 nan 4.527 nan 0.000 0.317 112 F C -2.572 173.416 175.800 0.313 0.000 1.108 112 F CA -2.633 55.544 58.000 0.295 0.000 0.957 112 F CB 3.558 42.747 39.000 0.315 0.000 1.365 112 F HN 0.554 8.520 8.300 -0.557 0.000 0.475 113 F N -5.101 114.993 119.950 0.241 0.000 2.588 113 F HA 0.875 nan 4.527 nan 0.000 0.310 113 F C -2.435 173.472 175.800 0.179 0.000 1.082 113 F CA -2.401 55.675 58.000 0.127 0.000 0.929 113 F CB 3.208 42.160 39.000 -0.081 0.000 1.254 113 F HN 0.790 9.117 8.300 0.044 0.000 0.455 114 I N 0.236 120.988 120.570 0.304 0.000 2.312 114 I HA 0.430 nan 4.170 nan 0.000 0.290 114 I C -0.310 175.905 176.117 0.164 0.000 1.008 114 I CA -1.602 59.790 61.300 0.152 0.000 1.226 114 I CB 0.539 38.684 38.000 0.241 0.000 1.371 114 I HN 0.698 9.161 8.210 0.422 0.000 0.468 115 C N 9.618 128.989 119.300 0.118 0.000 2.653 115 C HA -0.010 nan 4.460 nan 0.000 0.421 115 C C 1.310 176.350 174.990 0.083 0.000 1.334 115 C CA 1.094 60.188 59.018 0.128 0.000 1.885 115 C CB -1.190 26.633 27.740 0.137 0.000 2.645 115 C HN 0.771 9.009 8.230 0.014 0.000 0.601 116 T N -1.056 113.548 114.554 0.084 0.000 3.214 116 T HA 0.236 nan 4.350 nan 0.000 0.264 116 T C -1.186 173.573 174.700 0.098 0.000 1.012 116 T CA -0.684 61.464 62.100 0.080 0.000 0.901 116 T CB -0.374 68.540 68.868 0.077 0.000 1.070 116 T HN 0.584 8.761 8.240 0.080 0.111 0.561 117 A N 0.269 123.154 122.820 0.109 0.000 2.490 117 A HA 0.086 nan 4.320 nan 0.000 0.292 117 A C -2.760 174.883 177.584 0.099 0.000 1.047 117 A CA -0.364 51.744 52.037 0.119 0.000 0.632 117 A CB 1.618 20.724 19.000 0.176 0.000 1.323 117 A HN -0.706 7.416 8.150 0.104 0.090 0.448 118 K N -0.656 119.797 120.400 0.089 0.000 2.349 118 K HA 0.020 nan 4.320 nan 0.000 0.289 118 K C -0.438 176.130 176.600 -0.053 0.000 1.064 118 K CA -0.055 56.260 56.287 0.047 0.000 0.947 118 K CB 0.090 32.629 32.500 0.065 0.000 1.007 118 K HN 0.122 8.436 8.250 0.106 0.000 0.478 119 T N 4.540 118.958 114.554 -0.226 0.000 3.427 119 T HA 0.465 nan 4.350 nan 0.000 0.306 119 T C 0.699 174.836 174.700 -0.938 0.000 1.733 119 T CA -1.819 59.747 62.100 -0.890 0.000 1.599 119 T CB -0.476 68.024 68.868 -0.613 0.000 0.964 119 T HN 0.117 8.312 8.240 -0.074 0.000 0.701 120 E N 4.578 124.472 120.200 -0.508 0.000 2.153 120 E HA -0.295 nan 4.350 nan 0.000 0.194 120 E C 0.997 177.532 176.600 -0.109 0.000 0.988 120 E CA 3.735 60.050 56.400 -0.141 0.000 0.811 120 E CB -0.542 29.204 29.700 0.077 0.000 0.746 120 E HN 0.293 8.426 8.360 -0.378 0.000 0.466 121 W N -4.111 117.194 121.300 0.007 0.000 2.721 121 W HA -0.071 nan 4.660 nan 0.000 0.245 121 W C 0.416 176.921 176.519 -0.023 0.000 1.276 121 W CA 0.109 57.447 57.345 -0.011 0.000 1.342 121 W CB -0.917 28.532 29.460 -0.019 0.000 1.135 121 W HN -0.509 7.583 8.180 -0.105 0.025 0.654 122 L N -1.893 119.048 121.223 -0.471 0.000 2.567 122 L HA -0.074 nan 4.340 nan 0.000 0.225 122 L C -0.536 176.233 176.870 -0.168 0.000 1.119 122 L CA 0.096 54.727 54.840 -0.349 0.000 0.871 122 L CB -0.484 41.068 42.059 -0.845 0.000 1.036 122 L HN -0.338 7.231 8.230 -0.800 0.181 0.459 123 D N -0.149 120.196 120.400 -0.091 0.000 2.417 123 D HA -0.124 nan 4.640 nan 0.000 0.250 123 D C 1.061 177.298 176.300 -0.106 0.000 1.166 123 D CA 2.019 56.056 54.000 0.061 0.000 0.881 123 D CB -0.344 40.505 40.800 0.083 0.000 1.164 123 D HN -0.542 7.585 8.370 -0.125 0.168 0.467 124 G N 3.636 112.253 108.800 -0.304 0.000 2.225 124 G HA2 -0.443 nan 3.960 nan 0.000 0.254 124 G HA3 -0.443 nan 3.960 nan 0.000 0.254 124 G C -0.139 173.981 174.900 -1.301 0.000 0.988 124 G CA 0.596 45.112 45.100 -0.975 0.000 0.625 124 G HN 0.498 8.755 8.290 -0.055 0.000 0.527 125 K N -1.064 118.995 120.400 -0.570 0.000 2.329 125 K HA 0.102 nan 4.320 nan 0.000 0.198 125 K C -0.244 176.258 176.600 -0.162 0.000 1.085 125 K CA 0.801 56.876 56.287 -0.354 0.000 0.961 125 K CB 2.153 34.531 32.500 -0.203 0.000 0.971 125 K HN -0.449 7.535 8.250 -0.277 0.100 0.502 126 H N -1.253 118.028 119.070 0.352 0.000 2.538 126 H HA 0.142 nan 4.556 nan 0.000 0.353 126 H C -1.463 174.246 175.328 0.635 0.000 1.109 126 H CA -0.885 55.485 56.048 0.537 0.000 1.192 126 H CB 2.733 32.857 29.762 0.604 0.000 1.555 126 H HN -0.412 8.071 8.280 0.338 0.000 0.518 127 V N 3.819 124.046 119.914 0.522 0.000 2.427 127 V HA -0.025 nan 4.120 nan 0.000 0.268 127 V C -0.755 175.510 176.094 0.285 0.000 1.046 127 V CA -0.087 62.389 62.300 0.292 0.000 0.970 127 V CB 0.041 31.891 31.823 0.045 0.000 1.001 127 V HN 0.524 8.979 8.190 0.441 0.000 0.476 128 V N 7.735 127.746 119.914 0.163 0.000 2.488 128 V HA 0.261 nan 4.120 nan 0.000 0.277 128 V C -0.292 175.898 176.094 0.161 0.000 1.046 128 V CA 0.659 62.955 62.300 -0.007 0.000 0.986 128 V CB -0.588 31.140 31.823 -0.159 0.000 0.989 128 V HN 0.463 8.771 8.190 0.197 0.000 0.475 129 F N 1.974 121.889 119.950 -0.057 0.000 2.899 129 F HA 0.529 nan 4.527 nan 0.000 0.337 129 F C -1.741 173.915 175.800 -0.240 0.000 1.129 129 F CA -1.604 56.380 58.000 -0.026 0.000 1.128 129 F CB 2.356 41.312 39.000 -0.073 0.000 1.154 129 F HN 0.328 8.360 8.300 -0.448 0.000 0.531 130 G N -0.787 107.496 108.800 -0.861 0.000 2.488 130 G HA2 0.407 nan 3.960 nan 0.000 0.301 130 G HA3 0.407 nan 3.960 nan 0.000 0.301 130 G C -3.215 171.270 174.900 -0.692 0.000 1.339 130 G CA 0.610 44.998 45.100 -1.187 0.000 0.803 130 G HN -0.759 7.116 8.290 -0.691 0.000 0.482 131 K N -3.837 116.230 120.400 -0.556 0.000 2.546 131 K HA 0.588 nan 4.320 nan 0.000 0.264 131 K C -1.116 175.425 176.600 -0.098 0.000 0.937 131 K CA -1.473 54.702 56.287 -0.187 0.000 0.833 131 K CB 3.991 36.511 32.500 0.034 0.000 1.378 131 K HN 0.336 8.154 8.250 -0.720 0.000 0.432 132 V N 3.438 123.326 119.914 -0.042 0.000 2.509 132 V HA -0.255 nan 4.120 nan 0.000 0.297 132 V C -0.112 175.889 176.094 -0.155 0.000 1.014 132 V CA 1.748 63.950 62.300 -0.163 0.000 1.127 132 V CB -1.304 30.420 31.823 -0.165 0.000 0.925 132 V HN 0.566 8.619 8.190 -0.030 0.119 0.480 133 K N 8.766 129.044 120.400 -0.203 0.000 2.067 133 K HA -0.077 nan 4.320 nan 0.000 0.203 133 K C -0.058 176.465 176.600 -0.128 0.000 1.048 133 K CA 1.372 57.580 56.287 -0.130 0.000 0.954 133 K CB 1.174 33.605 32.500 -0.114 0.000 0.737 133 K HN 0.607 8.562 8.250 -0.293 0.120 0.444 134 E N -3.245 116.847 120.200 -0.180 0.000 2.356 134 E HA 0.186 nan 4.350 nan 0.000 0.275 134 E C -1.451 175.043 176.600 -0.176 0.000 0.904 134 E CA -0.571 55.744 56.400 -0.142 0.000 0.757 134 E CB 3.257 32.894 29.700 -0.106 0.000 1.232 134 E HN -0.718 7.490 8.360 -0.254 0.000 0.442 135 G N 2.593 111.320 108.800 -0.121 0.000 2.138 135 G HA2 -0.290 nan 3.960 nan 0.000 0.193 135 G HA3 -0.290 nan 3.960 nan 0.000 0.193 135 G C 0.148 174.992 174.900 -0.094 0.000 0.998 135 G CA 0.381 45.417 45.100 -0.106 0.000 0.668 135 G HN 0.513 8.748 8.290 -0.092 0.000 0.516 136 M N 0.484 120.033 119.600 -0.085 0.000 2.260 136 M HA -0.329 nan 4.480 nan 0.000 0.261 136 M C 0.657 176.939 176.300 -0.029 0.000 1.066 136 M CA 0.167 55.435 55.300 -0.054 0.000 1.082 136 M CB -1.259 31.317 32.600 -0.040 0.000 1.388 136 M HN 0.170 8.405 8.290 -0.092 0.000 0.419 137 N N -1.194 117.490 118.700 -0.027 0.000 2.309 137 N HA -0.242 nan 4.740 nan 0.000 0.182 137 N C 2.316 177.825 175.510 -0.002 0.000 1.018 137 N CA 2.818 55.860 53.050 -0.012 0.000 0.876 137 N CB -1.195 37.285 38.487 -0.012 0.000 0.972 137 N HN 0.441 8.773 8.380 -0.035 0.027 0.434 138 I N 0.300 120.865 120.570 -0.007 0.000 2.286 138 I HA -0.269 nan 4.170 nan 0.000 0.245 138 I C 1.685 177.807 176.117 0.009 0.000 1.104 138 I CA 2.226 63.532 61.300 0.011 0.000 1.397 138 I CB -1.182 36.822 38.000 0.007 0.000 1.072 138 I HN -0.146 7.915 8.210 -0.023 0.136 0.417 139 V N 0.651 120.559 119.914 -0.011 0.000 2.295 139 V HA -0.525 nan 4.120 nan 0.000 0.246 139 V C 2.085 178.180 176.094 0.002 0.000 1.049 139 V CA 5.045 67.337 62.300 -0.014 0.000 1.024 139 V CB -1.144 30.679 31.823 -0.001 0.000 0.648 139 V HN -0.339 7.837 8.190 -0.023 0.000 0.447 140 E N -1.042 119.161 120.200 0.005 0.000 2.118 140 E HA -0.394 nan 4.350 nan 0.000 0.195 140 E C 2.799 179.400 176.600 0.002 0.000 0.992 140 E CA 2.944 59.347 56.400 0.005 0.000 0.804 140 E CB -0.386 29.314 29.700 0.000 0.000 0.741 140 E HN 0.151 8.511 8.360 -0.000 0.000 0.458 141 A N -0.697 122.136 122.820 0.022 0.000 1.902 141 A HA -0.212 nan 4.320 nan 0.000 0.217 141 A C 2.185 179.853 177.584 0.140 0.000 1.181 141 A CA 2.661 54.731 52.037 0.054 0.000 0.623 141 A CB -0.662 18.396 19.000 0.097 0.000 0.818 141 A HN -0.256 7.833 8.150 0.021 0.074 0.443 142 M N -1.288 118.399 119.600 0.146 0.000 2.086 142 M HA -0.401 nan 4.480 nan 0.000 0.261 142 M C 2.220 178.639 176.300 0.198 0.000 1.067 142 M CA 3.968 59.395 55.300 0.212 0.000 1.116 142 M CB 0.209 32.790 32.600 -0.032 0.000 1.348 142 M HN 0.112 8.258 8.290 0.074 0.188 0.407 143 E N -1.720 118.519 120.200 0.066 0.000 2.409 143 E HA -0.282 nan 4.350 nan 0.000 0.198 143 E C 2.342 178.940 176.600 -0.004 0.000 1.024 143 E CA 2.575 59.002 56.400 0.045 0.000 0.861 143 E CB -0.990 28.730 29.700 0.033 0.000 0.788 143 E HN 0.233 8.616 8.360 0.039 0.000 0.521 144 R N -1.274 119.160 120.500 -0.110 0.000 2.235 144 R HA -0.185 nan 4.340 nan 0.000 0.213 144 R C 1.566 177.619 176.300 -0.412 0.000 1.059 144 R CA 2.111 58.032 56.100 -0.298 0.000 0.997 144 R CB 0.010 30.034 30.300 -0.461 0.000 0.884 144 R HN -0.721 7.352 8.270 -0.084 0.147 0.462 145 F N -3.315 116.643 119.950 0.014 0.000 2.693 145 F HA 0.074 nan 4.527 nan 0.000 0.303 145 F C -0.542 175.275 175.800 0.029 0.000 1.097 145 F CA -0.249 57.764 58.000 0.022 0.000 1.330 145 F CB -0.183 38.831 39.000 0.023 0.000 1.067 145 F HN 0.072 8.240 8.300 0.046 0.160 0.565 146 G N -0.982 107.901 108.800 0.138 0.000 2.525 146 G HA2 0.476 nan 3.960 nan 0.000 0.287 146 G HA3 0.476 nan 3.960 nan 0.000 0.287 146 G C -1.606 173.342 174.900 0.080 0.000 1.350 146 G CA -1.040 44.126 45.100 0.110 0.000 1.039 146 G HN -0.495 7.650 8.290 0.076 0.190 0.513 147 S N -2.911 112.833 115.700 0.074 0.000 2.672 147 S HA 0.262 nan 4.470 nan 0.000 0.271 147 S C 1.275 175.911 174.600 0.060 0.000 1.171 147 S CA -0.887 57.348 58.200 0.059 0.000 0.817 147 S CB 2.201 65.436 63.200 0.058 0.000 1.150 147 S HN 0.276 8.634 8.310 0.081 0.000 0.478 148 R N -0.279 120.248 120.500 0.045 0.000 2.120 148 R HA -0.202 nan 4.340 nan 0.000 0.234 148 R C 0.943 177.270 176.300 0.044 0.000 1.123 148 R CA 2.364 58.487 56.100 0.038 0.000 0.975 148 R CB -0.537 29.775 30.300 0.020 0.000 0.866 148 R HN 0.741 9.034 8.270 0.038 0.000 0.446 149 N N -5.311 113.417 118.700 0.047 0.000 2.299 149 N HA 0.033 nan 4.740 nan 0.000 0.187 149 N C 0.007 175.557 175.510 0.067 0.000 1.099 149 N CA -0.545 52.535 53.050 0.051 0.000 0.867 149 N CB 1.040 39.553 38.487 0.042 0.000 0.974 149 N HN -0.762 7.615 8.380 0.047 0.031 0.477 150 G N -1.331 107.512 108.800 0.072 0.000 2.238 150 G HA2 -0.439 nan 3.960 nan 0.000 0.217 150 G HA3 -0.439 nan 3.960 nan 0.000 0.217 150 G C -0.792 174.147 174.900 0.064 0.000 0.996 150 G CA -0.232 44.907 45.100 0.066 0.000 0.632 150 G HN -0.203 7.941 8.290 0.071 0.189 0.503 151 K N 4.299 124.742 120.400 0.071 0.000 2.430 151 K HA -0.066 nan 4.320 nan 0.000 0.280 151 K C -0.353 176.299 176.600 0.087 0.000 1.063 151 K CA 0.389 56.723 56.287 0.078 0.000 1.071 151 K CB 0.427 32.968 32.500 0.069 0.000 0.899 151 K HN -0.188 8.361 8.250 0.066 -0.259 0.473 152 T N 1.692 116.306 114.554 0.099 0.000 2.901 152 T HA 0.175 nan 4.350 nan 0.000 0.301 152 T C 0.686 175.458 174.700 0.120 0.000 1.012 152 T CA -0.871 61.303 62.100 0.124 0.000 1.135 152 T CB -0.048 68.896 68.868 0.127 0.000 0.936 152 T HN -0.010 8.289 8.240 0.097 0.000 0.539 153 S N 2.528 118.323 115.700 0.158 0.000 2.489 153 S HA -0.147 nan 4.470 nan 0.000 0.228 153 S C 0.310 174.991 174.600 0.134 0.000 0.995 153 S CA 1.116 59.404 58.200 0.146 0.000 0.934 153 S CB 0.725 64.027 63.200 0.170 0.000 0.771 153 S HN 0.746 9.068 8.310 0.199 0.108 0.522 154 K N 0.050 120.519 120.400 0.115 0.000 2.477 154 K HA 0.253 nan 4.320 nan 0.000 0.255 154 K C -2.141 174.422 176.600 -0.061 0.000 0.952 154 K CA -1.329 54.948 56.287 -0.017 0.000 0.826 154 K CB 3.159 35.553 32.500 -0.177 0.000 1.331 154 K HN -0.585 7.726 8.250 0.160 0.036 0.437 155 K N 3.358 123.721 120.400 -0.061 0.000 2.351 155 K HA -0.105 nan 4.320 nan 0.000 0.287 155 K C -1.019 175.542 176.600 -0.064 0.000 1.068 155 K CA 0.081 56.348 56.287 -0.033 0.000 0.998 155 K CB -0.206 32.281 32.500 -0.022 0.000 0.968 155 K HN 0.364 8.715 8.250 -0.054 -0.133 0.464 156 I N 6.215 126.782 120.570 -0.005 0.000 2.307 156 I HA 0.451 nan 4.170 nan 0.000 0.289 156 I C -1.027 175.190 176.117 0.168 0.000 1.021 156 I CA -2.205 59.111 61.300 0.026 0.000 1.224 156 I CB -0.844 37.190 38.000 0.056 0.000 1.376 156 I HN -0.113 8.124 8.210 0.044 0.000 0.470 157 T N 4.187 118.818 114.554 0.128 0.000 2.930 157 T HA 0.795 nan 4.350 nan 0.000 0.290 157 T C -0.647 174.149 174.700 0.160 0.000 1.052 157 T CA -2.501 59.685 62.100 0.143 0.000 1.017 157 T CB 3.290 72.198 68.868 0.065 0.000 1.137 157 T HN 0.797 9.077 8.240 0.067 0.000 0.511 158 I N 1.787 122.415 120.570 0.097 0.000 2.241 158 I HA 0.261 nan 4.170 nan 0.000 0.294 158 I C -0.080 176.042 176.117 0.008 0.000 1.145 158 I CA -0.697 60.609 61.300 0.010 0.000 1.261 158 I CB -1.271 36.576 38.000 -0.254 0.000 1.475 158 I HN 0.923 9.066 8.210 0.066 0.106 0.533 159 A N 8.890 131.744 122.820 0.058 0.000 1.978 159 A HA -0.258 nan 4.320 nan 0.000 0.220 159 A C -0.470 177.145 177.584 0.053 0.000 1.170 159 A CA 2.514 54.584 52.037 0.054 0.000 0.636 159 A CB 0.116 19.157 19.000 0.069 0.000 0.810 159 A HN 0.607 8.810 8.150 0.088 0.000 0.448 160 D N -5.865 114.580 120.400 0.075 0.000 2.648 160 D HA 0.188 nan 4.640 nan 0.000 0.244 160 D C -2.756 173.557 176.300 0.021 0.000 1.244 160 D CA -0.261 53.784 54.000 0.075 0.000 0.772 160 D CB 2.845 43.750 40.800 0.174 0.000 1.379 160 D HN -0.739 7.668 8.370 0.098 0.021 0.428 161 C N -2.245 116.950 119.300 -0.174 0.000 3.311 161 C HA 1.054 nan 4.460 nan 0.000 0.325 161 C C -1.836 172.720 174.990 -0.725 0.000 1.352 161 C CA -3.477 55.204 59.018 -0.561 0.000 1.308 161 C CB 4.301 31.939 27.740 -0.170 0.000 1.619 161 C HN 0.340 8.499 8.230 -0.118 0.000 0.469 162 G N -2.096 106.060 108.800 -1.074 0.000 2.342 162 G HA2 0.185 nan 3.960 nan 0.000 0.297 162 G HA3 0.185 nan 3.960 nan 0.000 0.297 162 G C -3.513 171.288 174.900 -0.164 0.000 1.313 162 G CA 0.521 45.369 45.100 -0.419 0.000 0.830 162 G HN -0.193 7.266 8.290 -1.386 0.000 0.506 163 Q N -0.626 119.210 119.800 0.059 0.000 2.230 163 Q HA 0.647 nan 4.340 nan 0.000 0.253 163 Q C -0.903 175.232 176.000 0.224 0.000 0.919 163 Q CA -1.047 54.834 55.803 0.130 0.000 0.908 163 Q CB 1.846 30.621 28.738 0.062 0.000 1.245 163 Q HN 0.152 8.450 8.270 0.046 0.000 0.437 164 L N 6.640 127.987 121.223 0.207 0.000 2.282 164 L HA 0.278 nan 4.340 nan 0.000 0.288 164 L C -0.857 176.059 176.870 0.078 0.000 1.033 164 L CA -0.236 54.695 54.840 0.152 0.000 0.807 164 L CB 0.310 42.447 42.059 0.131 0.000 1.209 164 L HN 0.490 8.723 8.230 0.179 0.104 0.423 165 E N 0.000 120.232 120.200 0.053 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.418 56.400 0.030 0.000 0.976 165 E CB 0.000 29.710 29.700 0.017 0.000 0.812 165 E HN 0.000 8.396 8.360 0.060 0.000 0.440