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 2vo4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDEVVLLDF WPSPFGMRVR IALAEKGIKY EYKEEDLRNK SPLLLQMNPV DATA SEQUENCE HKKIPVLIHN GKPICESLIA VQYIEEVWND RNPLLPSDPY QRAQTRFWAD DATA SEQUENCE YVDKKIYDLG RKIWTSKGEE KEAAKKEFIE ALKLLEEQLG DKTYFGGDNL DATA SEQUENCE GFVDIALVPF YTWFKAYETF GTLNIESECP KFIAWAKRCL QKESVAKSLP DATA SEQUENCE DQQKVYEFIM DLRKKLGIE 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 0.000 176.345 176.300 0.074 0.000 1.140 1 M CA 0.000 55.336 55.300 0.059 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 Q N 1.300 121.146 119.800 0.076 0.000 2.403 2 Q HA 0.283 4.624 4.340 0.001 0.000 0.203 2 Q C -1.097 174.955 176.000 0.087 0.000 0.932 2 Q CA 0.997 56.837 55.803 0.062 0.000 0.945 2 Q CB 0.224 28.994 28.738 0.053 0.000 1.045 2 Q HN 0.844 nan 8.270 nan 0.000 0.511 3 D N -0.123 120.355 120.400 0.130 0.000 2.764 3 D HA 0.129 4.769 4.640 0.001 0.000 0.227 3 D C -1.559 174.885 176.300 0.240 0.000 1.347 3 D CA -0.271 53.855 54.000 0.210 0.000 0.953 3 D CB 1.262 42.238 40.800 0.294 0.000 1.476 3 D HN -0.212 nan 8.370 nan 0.000 0.585 4 E N 2.697 123.045 120.200 0.246 0.000 2.133 4 E HA 0.589 4.940 4.350 0.001 0.000 0.274 4 E C -1.518 175.289 176.600 0.345 0.000 0.930 4 E CA -0.688 55.851 56.400 0.231 0.000 0.770 4 E CB 1.357 31.146 29.700 0.148 0.000 1.104 4 E HN 0.173 nan 8.360 nan 0.000 0.403 5 V N 5.039 125.134 119.914 0.302 0.000 2.577 5 V HA 0.497 4.618 4.120 0.001 0.000 0.303 5 V C -0.766 175.481 176.094 0.255 0.000 1.042 5 V CA -0.877 61.604 62.300 0.302 0.000 0.872 5 V CB 1.830 33.800 31.823 0.245 0.000 0.998 5 V HN 0.533 nan 8.190 nan 0.000 0.423 6 V N 5.497 125.535 119.914 0.207 0.000 2.735 6 V HA 0.588 4.708 4.120 0.001 0.000 0.310 6 V C -0.906 175.269 176.094 0.135 0.000 1.061 6 V CA -0.688 61.718 62.300 0.178 0.000 0.913 6 V CB 2.128 34.020 31.823 0.116 0.000 1.005 6 V HN 0.675 nan 8.190 nan 0.000 0.428 7 L N 5.729 127.042 121.223 0.149 0.000 2.342 7 L HA 0.591 4.931 4.340 0.001 0.000 0.276 7 L C -0.737 176.088 176.870 -0.075 0.000 0.997 7 L CA -0.017 54.852 54.840 0.049 0.000 0.838 7 L CB 1.319 43.437 42.059 0.099 0.000 1.224 7 L HN 0.537 nan 8.230 nan 0.000 0.416 8 L N 4.908 126.089 121.223 -0.070 0.000 2.313 8 L HA 0.511 4.852 4.340 0.001 0.000 0.282 8 L C -0.302 176.505 176.870 -0.106 0.000 1.092 8 L CA -0.062 54.713 54.840 -0.108 0.000 0.831 8 L CB 0.838 42.870 42.059 -0.045 0.000 1.159 8 L HN 0.619 nan 8.230 nan 0.000 0.442 9 D N 2.165 122.459 120.400 -0.176 0.000 2.677 9 D HA 0.498 5.138 4.640 0.001 0.000 0.298 9 D C -1.817 174.570 176.300 0.145 0.000 1.250 9 D CA -0.313 53.675 54.000 -0.020 0.000 0.888 9 D CB 2.494 43.279 40.800 -0.024 0.000 1.397 9 D HN 0.137 nan 8.370 nan 0.000 0.461 10 F N 2.507 122.499 119.950 0.071 0.000 2.585 10 F HA 0.302 4.829 4.527 0.001 0.000 0.319 10 F C 0.868 176.691 175.800 0.040 0.000 1.165 10 F CA -1.107 56.924 58.000 0.052 0.000 0.949 10 F CB 0.783 39.764 39.000 -0.031 0.000 1.218 10 F HN 0.555 nan 8.300 nan 0.000 0.453 11 W N 5.215 126.393 121.300 -0.204 0.000 2.321 11 W HA -0.081 4.579 4.660 0.001 0.000 0.306 11 W C -1.533 174.749 176.519 -0.395 0.000 1.217 11 W CA 1.809 59.018 57.345 -0.226 0.000 1.257 11 W CB -2.281 27.065 29.460 -0.189 0.000 1.145 11 W HN 0.423 nan 8.180 nan 0.000 0.509 12 P HA 0.046 nan 4.420 nan 0.000 0.257 12 P C 0.449 177.541 177.300 -0.346 0.000 1.281 12 P CA 0.374 62.818 63.100 -1.094 0.000 0.826 12 P CB 0.035 30.388 31.700 -2.244 0.000 1.237 13 S N 2.412 117.927 115.700 -0.308 0.000 2.465 13 S HA 0.196 4.666 4.470 0.001 0.000 0.280 13 S C -1.228 173.275 174.600 -0.162 0.000 1.232 13 S CA -1.277 56.909 58.200 -0.024 0.000 1.066 13 S CB 0.405 63.676 63.200 0.117 0.000 0.929 13 S HN -0.026 nan 8.310 nan 0.000 0.494 14 P HA -0.033 nan 4.420 nan 0.000 0.219 14 P C 0.929 177.780 177.300 -0.749 0.000 1.150 14 P CA 1.049 63.632 63.100 -0.862 0.000 0.814 14 P CB -0.061 30.587 31.700 -1.753 0.000 0.787 15 F N 0.708 120.464 119.950 -0.324 0.000 2.102 15 F HA -0.001 4.527 4.527 0.001 0.000 0.298 15 F C 2.754 178.484 175.800 -0.116 0.000 1.105 15 F CA 1.730 59.614 58.000 -0.193 0.000 1.239 15 F CB -1.988 36.912 39.000 -0.167 0.000 0.991 15 F HN -0.049 nan 8.300 nan 0.000 0.474 16 G N -0.060 108.803 108.800 0.104 0.000 2.440 16 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 16 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 16 G C 1.684 176.610 174.900 0.043 0.000 1.154 16 G CA 1.033 46.185 45.100 0.086 0.000 0.767 16 G HN 0.266 nan 8.290 nan 0.000 0.552 17 M N -0.042 119.542 119.600 -0.027 0.000 2.149 17 M HA -0.072 4.409 4.480 0.001 0.000 0.261 17 M C 2.733 179.000 176.300 -0.056 0.000 1.064 17 M CA 1.311 56.586 55.300 -0.043 0.000 1.102 17 M CB -0.284 32.253 32.600 -0.104 0.000 1.369 17 M HN 0.158 nan 8.290 nan 0.000 0.408 18 R N -0.266 120.186 120.500 -0.080 0.000 2.096 18 R HA -0.134 4.207 4.340 0.001 0.000 0.240 18 R C 2.116 178.402 176.300 -0.025 0.000 1.139 18 R CA 1.561 57.630 56.100 -0.052 0.000 0.952 18 R CB -0.800 29.479 30.300 -0.034 0.000 0.854 18 R HN 0.264 nan 8.270 nan 0.000 0.436 19 V N 0.872 120.776 119.914 -0.015 0.000 2.453 19 V HA -0.195 3.925 4.120 0.001 0.000 0.247 19 V C 2.245 178.271 176.094 -0.114 0.000 1.048 19 V CA 1.615 63.886 62.300 -0.049 0.000 1.049 19 V CB -0.537 31.264 31.823 -0.038 0.000 0.672 19 V HN 0.281 nan 8.190 nan 0.000 0.457 20 R N 0.039 120.507 120.500 -0.053 0.000 2.083 20 R HA -0.125 4.216 4.340 0.001 0.000 0.237 20 R C 2.268 178.542 176.300 -0.043 0.000 1.137 20 R CA 1.864 57.950 56.100 -0.024 0.000 0.951 20 R CB -0.520 29.831 30.300 0.085 0.000 0.851 20 R HN 0.432 nan 8.270 nan 0.000 0.434 21 I N 0.627 121.172 120.570 -0.041 0.000 2.179 21 I HA -0.284 3.887 4.170 0.001 0.000 0.242 21 I C 2.670 178.750 176.117 -0.062 0.000 1.088 21 I CA 1.419 62.691 61.300 -0.046 0.000 1.357 21 I CB -0.485 37.488 38.000 -0.045 0.000 1.051 21 I HN 0.209 nan 8.210 nan 0.000 0.409 22 A N 0.947 123.728 122.820 -0.066 0.000 1.902 22 A HA -0.150 4.171 4.320 0.001 0.000 0.217 22 A C 2.322 179.810 177.584 -0.158 0.000 1.181 22 A CA 1.396 53.390 52.037 -0.072 0.000 0.623 22 A CB -0.883 18.099 19.000 -0.029 0.000 0.818 22 A HN 0.372 nan 8.150 nan 0.000 0.443 23 L N -0.786 120.293 121.223 -0.239 0.000 2.012 23 L HA -0.241 4.099 4.340 0.001 0.000 0.210 23 L C 3.104 179.865 176.870 -0.182 0.000 1.073 23 L CA 1.310 55.943 54.840 -0.346 0.000 0.748 23 L CB -0.544 41.160 42.059 -0.592 0.000 0.891 23 L HN 0.446 nan 8.230 nan 0.000 0.431 24 A N -0.437 122.338 122.820 -0.075 0.000 1.930 24 A HA -0.225 4.096 4.320 0.001 0.000 0.217 24 A C 2.176 179.729 177.584 -0.051 0.000 1.175 24 A CA 1.661 53.687 52.037 -0.018 0.000 0.627 24 A CB -0.422 18.584 19.000 0.009 0.000 0.815 24 A HN 0.373 nan 8.150 nan 0.000 0.443 25 E N 0.340 120.500 120.200 -0.067 0.000 2.153 25 E HA -0.128 4.223 4.350 0.001 0.000 0.194 25 E C 1.590 178.154 176.600 -0.060 0.000 0.988 25 E CA 1.240 57.604 56.400 -0.060 0.000 0.811 25 E CB -0.030 29.637 29.700 -0.055 0.000 0.746 25 E HN 0.383 nan 8.360 nan 0.000 0.466 26 K N -0.772 119.567 120.400 -0.102 0.000 2.444 26 K HA 0.142 4.463 4.320 0.001 0.000 0.193 26 K C 0.764 177.300 176.600 -0.106 0.000 1.024 26 K CA 0.669 56.889 56.287 -0.113 0.000 1.077 26 K CB 0.284 32.642 32.500 -0.236 0.000 0.833 26 K HN 0.262 nan 8.250 nan 0.000 0.517 27 G N 2.554 111.303 108.800 -0.086 0.000 2.295 27 G HA2 -0.260 3.701 3.960 0.001 0.000 0.287 27 G HA3 -0.260 3.701 3.960 0.001 0.000 0.287 27 G C 0.008 174.872 174.900 -0.060 0.000 1.055 27 G CA 0.030 45.104 45.100 -0.044 0.000 0.922 27 G HN 0.295 nan 8.290 nan 0.000 0.503 28 I N 0.166 120.648 120.570 -0.145 0.000 2.325 28 I HA 0.230 4.400 4.170 0.001 0.000 0.291 28 I C 0.913 177.061 176.117 0.051 0.000 1.019 28 I CA -0.576 60.617 61.300 -0.178 0.000 1.302 28 I CB 1.274 38.912 38.000 -0.604 0.000 1.401 28 I HN 0.144 nan 8.210 nan 0.000 0.485 29 K N 7.840 128.293 120.400 0.088 0.000 2.379 29 K HA 0.195 4.515 4.320 0.001 0.000 0.284 29 K C -1.343 175.383 176.600 0.210 0.000 1.044 29 K CA -0.001 56.354 56.287 0.112 0.000 0.974 29 K CB 0.494 33.043 32.500 0.081 0.000 0.962 29 K HN 0.566 nan 8.250 nan 0.000 0.474 30 Y N -0.121 120.187 120.300 0.014 0.000 2.638 30 Y HA 0.345 4.896 4.550 0.001 0.000 0.335 30 Y C -1.511 174.429 175.900 0.067 0.000 1.155 30 Y CA -1.368 56.757 58.100 0.041 0.000 1.046 30 Y CB 1.039 39.509 38.460 0.017 0.000 1.303 30 Y HN 0.598 nan 8.280 nan 0.000 0.460 31 E N 1.913 122.191 120.200 0.130 0.000 2.156 31 E HA 0.247 4.598 4.350 0.001 0.000 0.279 31 E C -2.000 174.712 176.600 0.187 0.000 0.965 31 E CA -0.842 55.593 56.400 0.059 0.000 0.789 31 E CB 0.998 30.748 29.700 0.084 0.000 1.098 31 E HN 0.747 nan 8.360 nan 0.000 0.397 32 Y N 4.323 124.614 120.300 -0.015 0.000 2.327 32 Y HA 0.307 4.857 4.550 0.001 0.000 0.336 32 Y C -0.833 175.120 175.900 0.087 0.000 1.035 32 Y CA -0.325 57.838 58.100 0.106 0.000 1.165 32 Y CB 0.824 39.316 38.460 0.053 0.000 1.181 32 Y HN 0.359 nan 8.280 nan 0.000 0.494 33 K N 5.501 125.697 120.400 -0.339 0.000 2.502 33 K HA 0.168 4.489 4.320 0.001 0.000 0.254 33 K C -1.233 175.177 176.600 -0.315 0.000 0.947 33 K CA -0.912 55.266 56.287 -0.182 0.000 0.834 33 K CB 1.855 34.308 32.500 -0.078 0.000 1.112 33 K HN 0.592 nan 8.250 nan 0.000 0.427 34 E N 3.039 123.198 120.200 -0.068 0.000 2.259 34 E HA 0.021 4.372 4.350 0.001 0.000 0.281 34 E C -0.627 176.026 176.600 0.088 0.000 1.037 34 E CA -0.030 56.421 56.400 0.085 0.000 0.854 34 E CB 0.678 30.570 29.700 0.320 0.000 1.051 34 E HN 0.243 nan 8.360 nan 0.000 0.409 35 E N 3.184 123.440 120.200 0.094 0.000 2.231 35 E HA 0.131 4.481 4.350 0.001 0.000 0.277 35 E C -0.934 175.681 176.600 0.025 0.000 0.999 35 E CA -0.652 55.773 56.400 0.042 0.000 0.827 35 E CB 1.377 31.074 29.700 -0.004 0.000 1.101 35 E HN 0.503 nan 8.360 nan 0.000 0.393 36 D N 3.042 123.430 120.400 -0.020 0.000 2.359 36 D HA 0.115 4.756 4.640 0.001 0.000 0.230 36 D C 0.785 176.984 176.300 -0.167 0.000 1.118 36 D CA -0.307 53.643 54.000 -0.083 0.000 0.844 36 D CB 0.700 41.498 40.800 -0.004 0.000 1.059 36 D HN 0.330 nan 8.370 nan 0.000 0.493 37 L N 3.373 124.391 121.223 -0.341 0.000 2.551 37 L HA 0.049 4.390 4.340 0.001 0.000 0.228 37 L C 2.036 178.823 176.870 -0.140 0.000 1.153 37 L CA 0.391 55.073 54.840 -0.264 0.000 0.851 37 L CB -0.015 41.814 42.059 -0.383 0.000 0.959 37 L HN 0.262 nan 8.230 nan 0.000 0.451 38 R N -0.093 120.339 120.500 -0.113 0.000 2.275 38 R HA 0.014 4.354 4.340 0.001 0.000 0.199 38 R C 0.377 176.655 176.300 -0.038 0.000 0.989 38 R CA 0.303 56.370 56.100 -0.056 0.000 1.016 38 R CB 0.002 30.281 30.300 -0.035 0.000 0.918 38 R HN 0.125 nan 8.270 nan 0.000 0.473 39 N N 1.010 119.685 118.700 -0.042 0.000 2.732 39 N HA 0.063 4.804 4.740 0.001 0.000 0.230 39 N C -1.568 173.927 175.510 -0.025 0.000 1.487 39 N CA -0.210 52.826 53.050 -0.023 0.000 0.765 39 N CB 0.395 38.876 38.487 -0.010 0.000 1.384 39 N HN -0.118 nan 8.380 nan 0.000 0.530 40 K N 0.441 120.823 120.400 -0.030 0.000 2.326 40 K HA 0.212 4.533 4.320 0.001 0.000 0.275 40 K C 0.517 177.107 176.600 -0.016 0.000 1.018 40 K CA -0.267 56.002 56.287 -0.030 0.000 0.962 40 K CB 0.616 33.098 32.500 -0.030 0.000 0.953 40 K HN 0.521 nan 8.250 nan 0.000 0.475 41 S N 2.418 118.110 115.700 -0.012 0.000 2.585 41 S HA 0.111 4.582 4.470 0.001 0.000 0.273 41 S C -1.826 172.771 174.600 -0.006 0.000 1.339 41 S CA -1.207 56.990 58.200 -0.005 0.000 1.028 41 S CB 0.909 64.108 63.200 -0.002 0.000 0.906 41 S HN 0.352 nan 8.310 nan 0.000 0.528 42 P HA -0.100 nan 4.420 nan 0.000 0.217 42 P C 1.540 178.838 177.300 -0.003 0.000 1.148 42 P CA 0.442 63.540 63.100 -0.003 0.000 0.828 42 P CB -0.045 31.654 31.700 -0.001 0.000 0.783 43 L N -0.611 120.611 121.223 -0.001 0.000 2.017 43 L HA -0.141 4.199 4.340 0.001 0.000 0.208 43 L C 2.179 179.047 176.870 -0.003 0.000 1.073 43 L CA 1.732 56.571 54.840 -0.001 0.000 0.745 43 L CB -1.580 40.480 42.059 0.003 0.000 0.894 43 L HN -0.124 nan 8.230 nan 0.000 0.432 44 L N -0.740 120.479 121.223 -0.006 0.000 2.042 44 L HA -0.205 4.136 4.340 0.001 0.000 0.210 44 L C 2.253 179.118 176.870 -0.008 0.000 1.076 44 L CA 1.904 56.740 54.840 -0.008 0.000 0.749 44 L CB -0.642 41.410 42.059 -0.012 0.000 0.893 44 L HN 0.325 nan 8.230 nan 0.000 0.432 45 L N -1.074 120.143 121.223 -0.009 0.000 2.217 45 L HA -0.143 4.198 4.340 0.001 0.000 0.211 45 L C 2.533 179.396 176.870 -0.012 0.000 1.107 45 L CA 0.999 55.833 54.840 -0.011 0.000 0.783 45 L CB -0.582 41.471 42.059 -0.011 0.000 0.919 45 L HN 0.375 nan 8.230 nan 0.000 0.442 46 Q N 0.076 119.870 119.800 -0.010 0.000 2.123 46 Q HA -0.130 4.211 4.340 0.001 0.000 0.199 46 Q C 2.147 178.140 176.000 -0.012 0.000 0.966 46 Q CA 1.573 57.370 55.803 -0.011 0.000 0.845 46 Q CB 0.053 28.787 28.738 -0.007 0.000 0.907 46 Q HN 0.298 nan 8.270 nan 0.000 0.439 47 M N -0.330 119.264 119.600 -0.009 0.000 2.388 47 M HA 0.098 4.579 4.480 0.001 0.000 0.265 47 M C 0.466 176.760 176.300 -0.010 0.000 1.088 47 M CA 0.653 55.947 55.300 -0.009 0.000 1.134 47 M CB -0.271 32.327 32.600 -0.005 0.000 1.384 47 M HN 0.136 nan 8.290 nan 0.000 0.447 48 N N 0.784 119.480 118.700 -0.008 0.000 2.765 48 N HA 0.197 4.938 4.740 0.001 0.000 0.277 48 N C -2.177 173.322 175.510 -0.019 0.000 1.750 48 N CA -1.657 51.391 53.050 -0.003 0.000 0.827 48 N CB 0.953 39.453 38.487 0.021 0.000 1.200 48 N HN -0.072 nan 8.380 nan 0.000 0.494 49 P HA -0.089 nan 4.420 nan 0.000 0.220 49 P C 1.364 178.615 177.300 -0.082 0.000 1.148 49 P CA 0.631 63.702 63.100 -0.048 0.000 0.803 49 P CB 0.775 32.447 31.700 -0.047 0.000 0.782 50 V N 0.286 120.116 119.914 -0.140 0.000 2.270 50 V HA -0.174 3.947 4.120 0.001 0.000 0.245 50 V C 2.480 178.388 176.094 -0.310 0.000 1.043 50 V CA 1.904 64.033 62.300 -0.285 0.000 1.014 50 V CB -1.224 30.331 31.823 -0.448 0.000 0.645 50 V HN 0.214 nan 8.190 nan 0.000 0.447 51 H N -0.679 118.368 119.070 -0.037 0.000 2.729 51 H HA 0.246 4.802 4.556 0.001 0.000 0.263 51 H C 0.874 176.176 175.328 -0.042 0.000 0.961 51 H CA 0.145 56.166 56.048 -0.045 0.000 1.217 51 H CB 0.301 30.026 29.762 -0.063 0.000 1.447 51 H HN 0.398 nan 8.280 nan 0.000 0.496 52 K N 1.148 121.590 120.400 0.069 0.000 3.071 52 K HA -0.179 4.141 4.320 0.001 0.000 0.265 52 K C -0.319 176.294 176.600 0.022 0.000 1.060 52 K CA 0.610 56.913 56.287 0.027 0.000 0.767 52 K CB -1.059 31.447 32.500 0.009 0.000 1.241 52 K HN 0.302 nan 8.250 nan 0.000 0.486 53 K N 0.364 120.781 120.400 0.029 0.000 2.281 53 K HA 0.525 4.845 4.320 0.001 0.000 0.242 53 K C 0.144 176.739 176.600 -0.009 0.000 0.971 53 K CA -1.120 55.161 56.287 -0.010 0.000 0.834 53 K CB 1.260 33.719 32.500 -0.068 0.000 1.181 53 K HN 0.108 nan 8.250 nan 0.000 0.435 54 I N -1.018 119.553 120.570 0.001 0.000 2.664 54 I HA 0.456 4.627 4.170 0.001 0.000 0.308 54 I C -2.380 173.750 176.117 0.022 0.000 0.984 54 I CA -2.298 59.015 61.300 0.021 0.000 1.213 54 I CB 0.252 38.288 38.000 0.060 0.000 1.379 54 I HN 0.402 nan 8.210 nan 0.000 0.501 55 P HA 0.274 nan 4.420 nan 0.000 0.277 55 P C -1.075 176.226 177.300 0.003 0.000 1.240 55 P CA -0.264 62.853 63.100 0.028 0.000 0.798 55 P CB 1.538 33.264 31.700 0.043 0.000 0.979 56 V N 3.244 123.156 119.914 -0.003 0.000 2.483 56 V HA 0.202 4.322 4.120 0.001 0.000 0.297 56 V C 0.138 176.228 176.094 -0.006 0.000 1.027 56 V CA -0.812 61.484 62.300 -0.007 0.000 0.855 56 V CB 1.499 33.319 31.823 -0.006 0.000 0.995 56 V HN 0.431 nan 8.190 nan 0.000 0.424 57 L N 6.875 128.093 121.223 -0.008 0.000 2.290 57 L HA 0.584 4.924 4.340 0.001 0.000 0.284 57 L C -0.425 176.460 176.870 0.024 0.000 1.078 57 L CA 0.432 55.275 54.840 0.005 0.000 0.815 57 L CB 0.718 42.781 42.059 0.005 0.000 1.162 57 L HN 0.542 nan 8.230 nan 0.000 0.435 58 I N 5.405 126.018 120.570 0.071 0.000 2.382 58 I HA 0.278 4.448 4.170 0.001 0.000 0.285 58 I C -0.545 175.695 176.117 0.206 0.000 1.007 58 I CA -0.436 60.921 61.300 0.095 0.000 1.142 58 I CB 0.882 38.924 38.000 0.069 0.000 1.289 58 I HN 0.588 nan 8.210 nan 0.000 0.453 59 H N 7.840 126.969 119.070 0.099 0.000 2.595 59 H HA 0.248 4.804 4.556 0.001 0.000 0.313 59 H C -0.139 175.274 175.328 0.141 0.000 1.023 59 H CA -0.538 55.632 56.048 0.202 0.000 1.218 59 H CB 0.732 30.714 29.762 0.367 0.000 1.403 59 H HN 0.644 nan 8.280 nan 0.000 0.477 60 N N 3.916 122.643 118.700 0.045 0.000 2.727 60 N HA -0.196 4.545 4.740 0.001 0.000 0.249 60 N C 1.039 176.536 175.510 -0.021 0.000 1.048 60 N CA 1.432 54.448 53.050 -0.056 0.000 0.714 60 N CB -1.337 37.012 38.487 -0.231 0.000 0.959 60 N HN 1.090 nan 8.380 nan 0.000 0.544 61 G N -1.544 107.274 108.800 0.030 0.000 2.176 61 G HA2 -0.332 3.628 3.960 0.001 0.000 0.253 61 G HA3 -0.332 3.628 3.960 0.001 0.000 0.253 61 G C -0.049 174.858 174.900 0.011 0.000 0.979 61 G CA 0.716 45.828 45.100 0.021 0.000 0.641 61 G HN 0.493 nan 8.290 nan 0.000 0.530 62 K N 1.459 121.864 120.400 0.009 0.000 2.244 62 K HA 0.507 4.827 4.320 0.001 0.000 0.260 62 K C -2.676 173.912 176.600 -0.019 0.000 0.951 62 K CA -1.913 54.368 56.287 -0.010 0.000 0.826 62 K CB 2.943 35.429 32.500 -0.024 0.000 1.108 62 K HN 0.065 nan 8.250 nan 0.000 0.433 63 P HA 0.330 nan 4.420 nan 0.000 0.284 63 P C -0.891 176.349 177.300 -0.100 0.000 1.253 63 P CA -0.555 62.518 63.100 -0.045 0.000 0.800 63 P CB 0.827 32.511 31.700 -0.026 0.000 0.961 64 I N 2.911 123.409 120.570 -0.120 0.000 2.439 64 I HA 0.252 4.423 4.170 0.001 0.000 0.283 64 I C 0.059 176.139 176.117 -0.061 0.000 1.023 64 I CA -0.331 60.879 61.300 -0.149 0.000 1.100 64 I CB 0.953 38.767 38.000 -0.309 0.000 1.238 64 I HN 0.292 nan 8.210 nan 0.000 0.445 65 C N 4.350 123.633 119.300 -0.028 0.000 2.351 65 C HA 0.690 5.150 4.460 0.001 0.000 0.359 65 C C -0.316 174.674 174.990 -0.000 0.000 1.193 65 C CA -0.400 58.619 59.018 0.001 0.000 2.270 65 C CB 0.635 28.402 27.740 0.045 0.000 2.369 65 C HN 0.819 nan 8.230 nan 0.000 0.553 66 E N 0.545 120.726 120.200 -0.031 0.000 7.486 66 E HA -0.133 4.217 4.350 0.001 0.000 0.266 66 E C 0.842 177.437 176.600 -0.007 0.000 0.825 66 E CA 0.768 57.129 56.400 -0.066 0.000 1.529 66 E CB -1.170 28.497 29.700 -0.055 0.000 0.910 66 E HN 1.036 nan 8.360 nan 0.000 0.263 67 S N 2.516 118.212 115.700 -0.006 0.000 2.365 67 S HA -0.205 4.265 4.470 0.001 0.000 0.225 67 S C 1.924 176.586 174.600 0.104 0.000 1.039 67 S CA 1.584 59.822 58.200 0.063 0.000 1.033 67 S CB -0.153 63.124 63.200 0.129 0.000 0.887 67 S HN 0.541 nan 8.310 nan 0.000 0.447 68 L N 0.553 121.845 121.223 0.115 0.000 2.217 68 L HA 0.074 4.414 4.340 0.001 0.000 0.211 68 L C 2.551 179.585 176.870 0.274 0.000 1.107 68 L CA 0.914 55.884 54.840 0.216 0.000 0.783 68 L CB -0.545 41.629 42.059 0.192 0.000 0.919 68 L HN 0.339 nan 8.230 nan 0.000 0.442 69 I N -0.120 120.547 120.570 0.161 0.000 2.286 69 I HA -0.225 3.945 4.170 0.001 0.000 0.245 69 I C 2.811 179.026 176.117 0.163 0.000 1.104 69 I CA 1.030 62.414 61.300 0.141 0.000 1.397 69 I CB -0.397 37.652 38.000 0.082 0.000 1.072 69 I HN 0.167 nan 8.210 nan 0.000 0.417 70 A N 0.546 123.445 122.820 0.132 0.000 1.902 70 A HA -0.154 4.167 4.320 0.001 0.000 0.217 70 A C 2.432 180.145 177.584 0.215 0.000 1.181 70 A CA 1.714 53.842 52.037 0.151 0.000 0.623 70 A CB -0.955 18.090 19.000 0.075 0.000 0.818 70 A HN 0.236 nan 8.150 nan 0.000 0.443 71 V N -0.107 119.934 119.914 0.212 0.000 2.343 71 V HA -0.325 3.795 4.120 0.001 0.000 0.247 71 V C 2.641 178.866 176.094 0.218 0.000 1.051 71 V CA 2.290 64.732 62.300 0.238 0.000 1.036 71 V CB -0.901 31.127 31.823 0.341 0.000 0.654 71 V HN 0.644 nan 8.190 nan 0.000 0.451 72 Q N -1.367 118.552 119.800 0.198 0.000 2.124 72 Q HA -0.244 4.096 4.340 0.001 0.000 0.202 72 Q C 2.172 178.238 176.000 0.110 0.000 0.977 72 Q CA 2.173 57.999 55.803 0.039 0.000 0.850 72 Q CB -0.311 28.413 28.738 -0.023 0.000 0.901 72 Q HN 0.802 nan 8.270 nan 0.000 0.429 73 Y N 1.167 121.511 120.300 0.073 0.000 2.145 73 Y HA -0.252 4.298 4.550 0.001 0.000 0.286 73 Y C 1.851 177.856 175.900 0.175 0.000 1.145 73 Y CA 1.507 59.669 58.100 0.103 0.000 1.148 73 Y CB -0.193 38.337 38.460 0.116 0.000 0.981 73 Y HN 0.010 nan 8.280 nan 0.000 0.507 74 I N 0.266 120.984 120.570 0.246 0.000 2.163 74 I HA -0.325 3.846 4.170 0.001 0.000 0.243 74 I C 2.465 178.695 176.117 0.189 0.000 1.085 74 I CA 1.947 63.389 61.300 0.236 0.000 1.347 74 I CB -0.497 37.536 38.000 0.055 0.000 1.044 74 I HN 0.263 nan 8.210 nan 0.000 0.408 75 E N 1.455 121.709 120.200 0.090 0.000 2.085 75 E HA -0.265 4.086 4.350 0.001 0.000 0.194 75 E C 1.937 178.544 176.600 0.012 0.000 0.994 75 E CA 1.828 58.255 56.400 0.045 0.000 0.801 75 E CB -0.103 29.588 29.700 -0.014 0.000 0.743 75 E HN 0.486 nan 8.360 nan 0.000 0.453 76 E N -0.759 119.416 120.200 -0.041 0.000 2.107 76 E HA -0.075 4.276 4.350 0.001 0.000 0.191 76 E C 2.098 178.604 176.600 -0.157 0.000 0.982 76 E CA 1.088 57.434 56.400 -0.090 0.000 0.809 76 E CB 0.192 29.839 29.700 -0.088 0.000 0.756 76 E HN 0.145 nan 8.360 nan 0.000 0.459 77 V N 0.173 119.929 119.914 -0.264 0.000 2.379 77 V HA -0.102 4.018 4.120 0.001 0.000 0.243 77 V C 0.910 176.766 176.094 -0.397 0.000 1.035 77 V CA 0.807 62.834 62.300 -0.455 0.000 1.035 77 V CB -0.086 31.200 31.823 -0.895 0.000 0.673 77 V HN 0.392 nan 8.190 nan 0.000 0.457 78 W N 3.509 124.709 121.300 -0.166 0.000 1.603 78 W HA 0.223 4.883 4.660 0.001 0.000 0.392 78 W C 0.817 177.294 176.519 -0.071 0.000 0.661 78 W CA -0.353 56.933 57.345 -0.099 0.000 2.021 78 W CB -0.379 29.026 29.460 -0.092 0.000 1.759 78 W HN 0.526 nan 8.180 nan 0.000 0.334 79 N N 0.266 118.987 118.700 0.035 0.000 2.398 79 N HA -0.132 4.608 4.740 0.001 0.000 0.188 79 N C 0.446 175.971 175.510 0.025 0.000 1.122 79 N CA 0.461 53.522 53.050 0.018 0.000 0.866 79 N CB -0.288 38.182 38.487 -0.029 0.000 0.970 79 N HN 0.185 nan 8.380 nan 0.000 0.462 80 D N -0.189 120.236 120.400 0.042 0.000 2.368 80 D HA 0.081 4.722 4.640 0.001 0.000 0.218 80 D C -0.008 176.327 176.300 0.058 0.000 1.112 80 D CA -0.159 53.864 54.000 0.038 0.000 0.834 80 D CB 0.358 41.173 40.800 0.025 0.000 0.953 80 D HN 0.143 nan 8.370 nan 0.000 0.505 81 R N -0.054 120.492 120.500 0.075 0.000 2.808 81 R HA 0.301 4.641 4.340 0.001 0.000 0.272 81 R C -0.679 175.653 176.300 0.052 0.000 0.995 81 R CA -1.097 55.046 56.100 0.071 0.000 0.917 81 R CB 0.398 30.757 30.300 0.100 0.000 1.217 81 R HN -0.231 nan 8.270 nan 0.000 0.471 82 N N 2.922 121.643 118.700 0.035 0.000 1.552 82 N HA -0.108 4.633 4.740 0.001 0.000 0.350 82 N C -2.330 173.198 175.510 0.031 0.000 1.219 82 N CA 0.549 53.614 53.050 0.025 0.000 0.832 82 N CB -0.332 38.161 38.487 0.010 0.000 1.073 82 N HN 0.293 nan 8.380 nan 0.000 0.518 83 P HA 0.061 nan 4.420 nan 0.000 0.276 83 P C 0.444 177.768 177.300 0.041 0.000 1.230 83 P CA -0.129 62.991 63.100 0.033 0.000 0.776 83 P CB 0.845 32.562 31.700 0.030 0.000 0.888 84 L N 1.521 122.771 121.223 0.045 0.000 2.556 84 L HA 0.201 4.541 4.340 0.001 0.000 0.226 84 L C 0.564 177.487 176.870 0.089 0.000 1.089 84 L CA 0.371 55.258 54.840 0.079 0.000 0.864 84 L CB -0.065 42.056 42.059 0.103 0.000 1.067 84 L HN 0.284 nan 8.230 nan 0.000 0.477 85 L N -0.480 120.758 121.223 0.024 0.000 2.354 85 L HA 0.517 4.857 4.340 0.001 0.000 0.264 85 L C -2.254 174.629 176.870 0.021 0.000 1.008 85 L CA -1.578 53.262 54.840 0.000 0.000 0.819 85 L CB 1.220 43.200 42.059 -0.131 0.000 1.339 85 L HN -0.253 nan 8.230 nan 0.000 0.420 86 P HA 0.221 nan 4.420 nan 0.000 0.272 86 P C -0.122 177.193 177.300 0.024 0.000 1.230 86 P CA -0.278 62.848 63.100 0.043 0.000 0.788 86 P CB 0.752 32.489 31.700 0.063 0.000 0.949 87 S N -0.930 114.787 115.700 0.028 0.000 2.446 87 S HA -0.052 4.419 4.470 0.001 0.000 0.225 87 S C 0.597 175.215 174.600 0.030 0.000 1.016 87 S CA 0.508 58.721 58.200 0.022 0.000 0.943 87 S CB -0.526 62.687 63.200 0.022 0.000 0.786 87 S HN 0.661 nan 8.310 nan 0.000 0.508 88 D N 2.006 122.433 120.400 0.045 0.000 2.383 88 D HA 0.144 4.785 4.640 0.001 0.000 0.252 88 D C -1.758 174.584 176.300 0.069 0.000 1.166 88 D CA -1.822 52.215 54.000 0.062 0.000 0.879 88 D CB 1.088 41.937 40.800 0.082 0.000 1.164 88 D HN -0.089 nan 8.370 nan 0.000 0.462 89 P HA -0.188 nan 4.420 nan 0.000 0.215 89 P C 0.820 178.173 177.300 0.088 0.000 1.157 89 P CA 1.044 64.185 63.100 0.068 0.000 0.874 89 P CB -0.071 31.672 31.700 0.071 0.000 0.790 90 Y N 0.595 120.910 120.300 0.025 0.000 2.200 90 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 90 Y C 2.382 178.311 175.900 0.048 0.000 1.137 90 Y CA 1.681 59.799 58.100 0.029 0.000 1.163 90 Y CB -0.798 37.674 38.460 0.019 0.000 0.988 90 Y HN -0.031 nan 8.280 nan 0.000 0.518 91 Q N -0.418 119.447 119.800 0.109 0.000 2.124 91 Q HA -0.234 4.106 4.340 0.001 0.000 0.202 91 Q C 2.349 178.360 176.000 0.018 0.000 0.977 91 Q CA 1.716 57.555 55.803 0.060 0.000 0.850 91 Q CB -0.241 28.560 28.738 0.106 0.000 0.901 91 Q HN 0.415 nan 8.270 nan 0.000 0.429 92 R N 0.468 120.976 120.500 0.013 0.000 2.092 92 R HA -0.120 4.221 4.340 0.001 0.000 0.231 92 R C 2.126 178.422 176.300 -0.007 0.000 1.119 92 R CA 1.231 57.334 56.100 0.006 0.000 0.970 92 R CB -0.227 30.067 30.300 -0.009 0.000 0.864 92 R HN 0.240 nan 8.270 nan 0.000 0.440 93 A N 0.489 123.266 122.820 -0.071 0.000 1.933 93 A HA -0.164 4.156 4.320 0.001 0.000 0.218 93 A C 1.998 179.538 177.584 -0.075 0.000 1.175 93 A CA 1.154 53.135 52.037 -0.094 0.000 0.628 93 A CB -0.349 18.546 19.000 -0.175 0.000 0.814 93 A HN 0.351 nan 8.150 nan 0.000 0.444 94 Q N -0.416 119.293 119.800 -0.151 0.000 2.079 94 Q HA -0.105 4.235 4.340 0.001 0.000 0.200 94 Q C 2.224 178.395 176.000 0.284 0.000 0.974 94 Q CA 1.983 57.791 55.803 0.009 0.000 0.840 94 Q CB -1.278 27.451 28.738 -0.015 0.000 0.898 94 Q HN 0.658 nan 8.270 nan 0.000 0.430 95 T N 1.466 116.167 114.554 0.245 0.000 2.665 95 T HA -0.177 4.173 4.350 0.001 0.000 0.268 95 T C 1.918 176.859 174.700 0.403 0.000 1.035 95 T CA 1.550 63.855 62.100 0.342 0.000 1.151 95 T CB -0.165 68.864 68.868 0.268 0.000 0.862 95 T HN 0.293 nan 8.240 nan 0.000 0.438 96 R N -0.134 120.547 120.500 0.301 0.000 2.091 96 R HA -0.067 4.273 4.340 0.001 0.000 0.238 96 R C 2.221 178.639 176.300 0.197 0.000 1.136 96 R CA 1.546 57.829 56.100 0.305 0.000 0.959 96 R CB -0.585 29.812 30.300 0.163 0.000 0.856 96 R HN 0.407 nan 8.270 nan 0.000 0.437 97 F N -0.161 119.779 119.950 -0.017 0.000 2.095 97 F HA -0.238 4.290 4.527 0.000 0.000 0.298 97 F C 1.562 177.212 175.800 -0.249 0.000 1.104 97 F CA 1.536 59.412 58.000 -0.207 0.000 1.232 97 F CB -0.208 38.554 39.000 -0.396 0.000 0.987 97 F HN 0.011 nan 8.300 nan 0.000 0.475 98 W N -0.077 121.308 121.300 0.141 0.000 2.476 98 W HA 0.083 4.745 4.660 0.002 0.000 0.281 98 W C 2.562 179.042 176.519 -0.065 0.000 1.230 98 W CA 1.124 58.484 57.345 0.026 0.000 1.287 98 W CB -0.787 28.712 29.460 0.065 0.000 1.108 98 W HN 0.064 nan 8.180 nan 0.000 0.567 99 A N 0.237 123.129 122.820 0.120 0.000 1.902 99 A HA -0.275 4.046 4.320 0.001 0.000 0.217 99 A C 1.566 179.106 177.584 -0.074 0.000 1.181 99 A CA 2.235 54.222 52.037 -0.083 0.000 0.623 99 A CB -1.105 17.698 19.000 -0.328 0.000 0.818 99 A HN 0.343 nan 8.150 nan 0.000 0.443 100 D N -2.080 118.276 120.400 -0.073 0.000 2.117 100 D HA -0.242 4.398 4.640 0.001 0.000 0.197 100 D C 1.744 177.925 176.300 -0.197 0.000 0.987 100 D CA 1.576 55.496 54.000 -0.133 0.000 0.829 100 D CB -0.280 40.413 40.800 -0.178 0.000 0.961 100 D HN 0.491 nan 8.370 nan 0.000 0.460 101 Y N 0.478 120.517 120.300 -0.436 0.000 2.114 101 Y HA -0.248 4.303 4.550 0.000 0.000 0.282 101 Y C 2.112 177.889 175.900 -0.206 0.000 1.165 101 Y CA 1.614 59.475 58.100 -0.397 0.000 1.148 101 Y CB -0.570 37.605 38.460 -0.475 0.000 0.972 101 Y HN -0.043 nan 8.280 nan 0.000 0.504 102 V N 0.193 120.016 119.914 -0.151 0.000 2.358 102 V HA -0.264 3.856 4.120 0.001 0.000 0.246 102 V C 2.042 177.981 176.094 -0.259 0.000 1.047 102 V CA 2.281 64.448 62.300 -0.221 0.000 1.035 102 V CB -0.677 31.111 31.823 -0.058 0.000 0.658 102 V HN 0.374 nan 8.190 nan 0.000 0.452 103 D N -0.244 120.079 120.400 -0.128 0.000 2.144 103 D HA -0.123 4.518 4.640 0.001 0.000 0.200 103 D C 2.256 178.519 176.300 -0.062 0.000 0.978 103 D CA 1.104 55.095 54.000 -0.014 0.000 0.833 103 D CB -0.032 40.774 40.800 0.011 0.000 0.961 103 D HN 0.293 nan 8.370 nan 0.000 0.470 104 K N -0.432 119.869 120.400 -0.165 0.000 2.296 104 K HA 0.019 4.339 4.320 0.001 0.000 0.200 104 K C 1.782 178.247 176.600 -0.226 0.000 1.048 104 K CA 0.558 56.741 56.287 -0.174 0.000 0.966 104 K CB 0.441 32.825 32.500 -0.193 0.000 0.754 104 K HN 0.062 nan 8.250 nan 0.000 0.466 105 K N -0.006 120.178 120.400 -0.361 0.000 2.309 105 K HA 0.151 4.472 4.320 0.001 0.000 0.210 105 K C 1.997 178.382 176.600 -0.359 0.000 1.114 105 K CA -0.005 56.034 56.287 -0.413 0.000 0.912 105 K CB 0.277 32.352 32.500 -0.710 0.000 1.198 105 K HN -0.080 nan 8.250 nan 0.000 0.471 106 I N 1.056 121.343 120.570 -0.472 0.000 2.179 106 I HA -0.276 3.895 4.170 0.001 0.000 0.242 106 I C 2.390 178.260 176.117 -0.413 0.000 1.088 106 I CA 1.565 62.568 61.300 -0.494 0.000 1.357 106 I CB -1.054 36.531 38.000 -0.692 0.000 1.051 106 I HN 0.179 nan 8.210 nan 0.000 0.409 107 Y N 2.290 122.237 120.300 -0.589 0.000 2.097 107 Y HA -0.287 4.263 4.550 0.001 0.000 0.282 107 Y C 2.421 178.245 175.900 -0.127 0.000 1.152 107 Y CA 2.033 59.995 58.100 -0.229 0.000 1.136 107 Y CB -0.250 38.267 38.460 0.095 0.000 0.975 107 Y HN 0.207 nan 8.280 nan 0.000 0.498 108 D N -0.055 120.309 120.400 -0.061 0.000 2.117 108 D HA -0.168 4.472 4.640 0.001 0.000 0.198 108 D C 2.410 178.569 176.300 -0.235 0.000 0.982 108 D CA 1.252 55.181 54.000 -0.118 0.000 0.828 108 D CB -0.438 40.342 40.800 -0.032 0.000 0.967 108 D HN 0.386 nan 8.370 nan 0.000 0.464 109 L N 0.705 121.796 121.223 -0.220 0.000 2.017 109 L HA -0.109 4.232 4.340 0.001 0.000 0.208 109 L C 2.528 179.165 176.870 -0.389 0.000 1.073 109 L CA 1.463 56.179 54.840 -0.207 0.000 0.745 109 L CB -0.728 41.288 42.059 -0.072 0.000 0.894 109 L HN 0.103 nan 8.230 nan 0.000 0.432 110 G N -0.467 108.003 108.800 -0.551 0.000 2.446 110 G HA2 -0.340 3.621 3.960 0.001 0.000 0.217 110 G HA3 -0.340 3.621 3.960 0.001 0.000 0.217 110 G C 1.700 175.971 174.900 -1.048 0.000 1.168 110 G CA 0.949 45.403 45.100 -1.077 0.000 0.771 110 G HN 0.247 nan 8.290 nan 0.000 0.551 111 R N 0.120 120.045 120.500 -0.958 0.000 2.081 111 R HA 0.007 4.348 4.340 0.001 0.000 0.235 111 R C 2.571 178.346 176.300 -0.875 0.000 1.131 111 R CA 1.207 56.614 56.100 -1.154 0.000 0.960 111 R CB -0.103 29.847 30.300 -0.582 0.000 0.856 111 R HN 0.094 nan 8.270 nan 0.000 0.436 112 K N 0.450 120.542 120.400 -0.513 0.000 2.103 112 K HA -0.140 4.181 4.320 0.001 0.000 0.207 112 K C 2.000 178.432 176.600 -0.280 0.000 1.048 112 K CA 1.362 57.465 56.287 -0.306 0.000 0.930 112 K CB -0.261 32.115 32.500 -0.207 0.000 0.716 112 K HN 0.304 nan 8.250 nan 0.000 0.444 113 I N 0.110 120.455 120.570 -0.375 0.000 2.248 113 I HA -0.272 3.899 4.170 0.001 0.000 0.248 113 I C 2.077 178.180 176.117 -0.023 0.000 1.107 113 I CA 1.537 62.702 61.300 -0.225 0.000 1.373 113 I CB -0.249 37.560 38.000 -0.318 0.000 1.055 113 I HN 0.332 nan 8.210 nan 0.000 0.418 114 W N -0.131 121.165 121.300 -0.008 0.000 3.177 114 W HA 0.195 4.856 4.660 0.002 0.000 0.309 114 W C 1.964 178.478 176.519 -0.008 0.000 1.224 114 W CA 0.405 57.762 57.345 0.020 0.000 1.718 114 W CB -1.583 27.912 29.460 0.058 0.000 1.078 114 W HN -0.009 nan 8.180 nan 0.000 0.618 115 T N -2.081 112.584 114.554 0.186 0.000 3.065 115 T HA 0.253 4.603 4.350 0.001 0.000 0.252 115 T C 0.701 175.447 174.700 0.077 0.000 1.099 115 T CA 0.412 62.608 62.100 0.160 0.000 1.063 115 T CB -0.379 68.544 68.868 0.091 0.000 0.948 115 T HN -0.034 nan 8.240 nan 0.000 0.506 116 S N 1.329 117.055 115.700 0.044 0.000 2.722 116 S HA 0.689 5.160 4.470 0.001 0.000 0.292 116 S C -0.426 174.197 174.600 0.038 0.000 1.135 116 S CA -1.084 57.130 58.200 0.023 0.000 1.003 116 S CB 1.641 64.836 63.200 -0.009 0.000 1.067 116 S HN 0.744 nan 8.310 nan 0.000 0.546 117 K N -0.895 119.520 120.400 0.026 0.000 2.495 117 K HA 0.793 5.113 4.320 0.001 0.000 0.268 117 K C 0.526 177.136 176.600 0.017 0.000 1.008 117 K CA -0.710 55.594 56.287 0.028 0.000 0.882 117 K CB 0.549 33.066 32.500 0.030 0.000 1.443 117 K HN 0.805 nan 8.250 nan 0.000 0.447 118 G N 1.303 110.113 108.800 0.017 0.000 2.611 118 G HA2 -0.381 3.580 3.960 0.001 0.000 0.301 118 G HA3 -0.381 3.580 3.960 0.001 0.000 0.301 118 G C 0.628 175.532 174.900 0.007 0.000 1.233 118 G CA 0.694 45.801 45.100 0.012 0.000 0.993 118 G HN 0.808 nan 8.290 nan 0.000 0.553 119 E N 0.279 120.482 120.200 0.005 0.000 2.152 119 E HA -0.033 4.318 4.350 0.001 0.000 0.192 119 E C 2.291 178.890 176.600 -0.002 0.000 0.983 119 E CA 0.902 57.303 56.400 0.002 0.000 0.818 119 E CB -0.040 29.661 29.700 0.002 0.000 0.758 119 E HN 0.649 nan 8.360 nan 0.000 0.467 120 E N 1.600 121.799 120.200 -0.002 0.000 2.077 120 E HA -0.226 4.124 4.350 0.001 0.000 0.193 120 E C 2.094 178.685 176.600 -0.015 0.000 0.989 120 E CA 0.994 57.389 56.400 -0.008 0.000 0.800 120 E CB 0.106 29.802 29.700 -0.007 0.000 0.746 120 E HN 0.035 nan 8.360 nan 0.000 0.452 121 K N 0.451 120.846 120.400 -0.008 0.000 2.026 121 K HA -0.186 4.135 4.320 0.001 0.000 0.208 121 K C 1.995 178.584 176.600 -0.018 0.000 1.048 121 K CA 1.572 57.852 56.287 -0.012 0.000 0.929 121 K CB 0.071 32.577 32.500 0.009 0.000 0.713 121 K HN 0.015 nan 8.250 nan 0.000 0.439 122 E N 0.344 120.539 120.200 -0.009 0.000 2.110 122 E HA -0.169 4.181 4.350 0.001 0.000 0.193 122 E C 1.997 178.591 176.600 -0.010 0.000 0.988 122 E CA 1.106 57.501 56.400 -0.008 0.000 0.804 122 E CB -0.246 29.453 29.700 -0.001 0.000 0.745 122 E HN 0.465 nan 8.360 nan 0.000 0.458 123 A N 1.664 124.477 122.820 -0.011 0.000 1.908 123 A HA -0.146 4.175 4.320 0.001 0.000 0.218 123 A C 2.439 180.012 177.584 -0.018 0.000 1.181 123 A CA 2.247 54.277 52.037 -0.012 0.000 0.627 123 A CB -0.589 18.404 19.000 -0.012 0.000 0.818 123 A HN 0.281 nan 8.150 nan 0.000 0.445 124 A N -0.523 122.277 122.820 -0.034 0.000 1.930 124 A HA -0.106 4.215 4.320 0.001 0.000 0.217 124 A C 2.099 179.658 177.584 -0.042 0.000 1.175 124 A CA 1.734 53.739 52.037 -0.053 0.000 0.627 124 A CB -0.374 18.571 19.000 -0.091 0.000 0.815 124 A HN 0.549 nan 8.150 nan 0.000 0.443 125 K N -0.184 120.189 120.400 -0.045 0.000 2.026 125 K HA -0.153 4.168 4.320 0.001 0.000 0.208 125 K C 2.223 178.836 176.600 0.021 0.000 1.048 125 K CA 1.600 57.867 56.287 -0.034 0.000 0.929 125 K CB -0.165 32.313 32.500 -0.037 0.000 0.713 125 K HN 0.448 nan 8.250 nan 0.000 0.439 126 K N 1.467 121.873 120.400 0.010 0.000 2.032 126 K HA -0.224 4.097 4.320 0.001 0.000 0.209 126 K C 1.802 178.415 176.600 0.023 0.000 1.048 126 K CA 1.732 58.029 56.287 0.016 0.000 0.927 126 K CB 0.055 32.560 32.500 0.008 0.000 0.712 126 K HN 0.193 nan 8.250 nan 0.000 0.441 127 E N -0.573 119.639 120.200 0.019 0.000 2.106 127 E HA -0.176 4.175 4.350 0.001 0.000 0.192 127 E C 1.842 178.446 176.600 0.007 0.000 0.984 127 E CA 0.966 57.373 56.400 0.011 0.000 0.806 127 E CB -0.144 29.553 29.700 -0.005 0.000 0.750 127 E HN 0.297 nan 8.360 nan 0.000 0.458 128 F N 1.553 121.418 119.950 -0.142 0.000 2.102 128 F HA -0.212 4.316 4.527 0.001 0.000 0.298 128 F C 2.042 177.743 175.800 -0.165 0.000 1.105 128 F CA 1.096 58.974 58.000 -0.204 0.000 1.239 128 F CB 0.023 38.847 39.000 -0.292 0.000 0.991 128 F HN -0.070 nan 8.300 nan 0.000 0.474 129 I N 0.665 121.264 120.570 0.048 0.000 2.264 129 I HA -0.276 3.894 4.170 0.001 0.000 0.248 129 I C 2.240 178.315 176.117 -0.070 0.000 1.111 129 I CA 1.549 62.830 61.300 -0.032 0.000 1.382 129 I CB -1.457 36.557 38.000 0.024 0.000 1.060 129 I HN 0.327 nan 8.210 nan 0.000 0.418 130 E N 0.734 120.914 120.200 -0.033 0.000 2.110 130 E HA -0.159 4.191 4.350 0.001 0.000 0.193 130 E C 2.358 178.965 176.600 0.013 0.000 0.988 130 E CA 1.269 57.670 56.400 0.000 0.000 0.804 130 E CB -0.075 29.639 29.700 0.024 0.000 0.745 130 E HN 0.495 nan 8.360 nan 0.000 0.458 131 A N 1.169 123.968 122.820 -0.036 0.000 1.877 131 A HA -0.178 4.143 4.320 0.001 0.000 0.216 131 A C 2.180 179.756 177.584 -0.013 0.000 1.186 131 A CA 1.096 53.151 52.037 0.031 0.000 0.620 131 A CB -0.715 18.188 19.000 -0.162 0.000 0.822 131 A HN 0.144 nan 8.150 nan 0.000 0.443 132 L N -0.691 120.391 121.223 -0.235 0.000 2.042 132 L HA -0.248 4.093 4.340 0.001 0.000 0.210 132 L C 2.596 179.498 176.870 0.053 0.000 1.076 132 L CA 1.907 56.634 54.840 -0.187 0.000 0.749 132 L CB -0.534 41.256 42.059 -0.449 0.000 0.893 132 L HN 0.390 nan 8.230 nan 0.000 0.432 133 K N 0.129 120.541 120.400 0.020 0.000 2.057 133 K HA -0.131 4.190 4.320 0.001 0.000 0.207 133 K C 2.118 178.747 176.600 0.048 0.000 1.049 133 K CA 1.083 57.400 56.287 0.050 0.000 0.931 133 K CB -0.203 32.316 32.500 0.031 0.000 0.714 133 K HN 0.248 nan 8.250 nan 0.000 0.440 134 L N 0.882 122.140 121.223 0.059 0.000 2.083 134 L HA -0.192 4.148 4.340 0.001 0.000 0.209 134 L C 2.300 179.135 176.870 -0.058 0.000 1.083 134 L CA 1.051 55.914 54.840 0.038 0.000 0.752 134 L CB -0.369 41.754 42.059 0.107 0.000 0.899 134 L HN 0.180 nan 8.230 nan 0.000 0.433 135 L N -0.765 120.484 121.223 0.044 0.000 2.109 135 L HA -0.165 4.175 4.340 0.001 0.000 0.207 135 L C 2.529 179.436 176.870 0.061 0.000 1.086 135 L CA 1.082 55.952 54.840 0.051 0.000 0.760 135 L CB -0.390 41.830 42.059 0.268 0.000 0.910 135 L HN 0.253 nan 8.230 nan 0.000 0.437 136 E N -0.014 120.239 120.200 0.089 0.000 2.031 136 E HA -0.293 4.058 4.350 0.001 0.000 0.193 136 E C 1.742 178.263 176.600 -0.132 0.000 0.994 136 E CA 1.184 57.570 56.400 -0.024 0.000 0.800 136 E CB -0.105 29.641 29.700 0.077 0.000 0.752 136 E HN 0.384 nan 8.360 nan 0.000 0.447 137 E N 0.276 120.419 120.200 -0.095 0.000 2.627 137 E HA -0.385 3.966 4.350 0.001 0.000 0.249 137 E C 2.144 178.617 176.600 -0.211 0.000 1.012 137 E CA 2.319 58.642 56.400 -0.129 0.000 1.272 137 E CB -0.054 29.597 29.700 -0.081 0.000 1.200 137 E HN 0.150 nan 8.360 nan 0.000 0.495 138 Q N -0.333 119.277 119.800 -0.317 0.000 2.119 138 Q HA -0.122 4.219 4.340 0.001 0.000 0.201 138 Q C 2.297 178.068 176.000 -0.382 0.000 0.972 138 Q CA 1.024 56.574 55.803 -0.421 0.000 0.847 138 Q CB -0.409 27.812 28.738 -0.861 0.000 0.903 138 Q HN 0.393 nan 8.270 nan 0.000 0.433 139 L N -0.096 120.793 121.223 -0.556 0.000 2.017 139 L HA -0.081 4.260 4.340 0.001 0.000 0.208 139 L C 1.286 177.874 176.870 -0.470 0.000 1.073 139 L CA 2.317 56.628 54.840 -0.881 0.000 0.745 139 L CB -0.974 40.291 42.059 -1.324 0.000 0.894 139 L HN 0.379 nan 8.230 nan 0.000 0.432 140 G N -0.896 107.710 108.800 -0.323 0.000 2.583 140 G HA2 -0.420 3.540 3.960 0.001 0.000 0.292 140 G HA3 -0.420 3.540 3.960 0.001 0.000 0.292 140 G C 0.405 175.187 174.900 -0.198 0.000 1.203 140 G CA 0.484 45.460 45.100 -0.207 0.000 0.987 140 G HN 0.368 nan 8.290 nan 0.000 0.554 141 D N 1.672 121.980 120.400 -0.153 0.000 2.388 141 D HA 0.235 4.875 4.640 0.001 0.000 0.221 141 D C 1.010 177.223 176.300 -0.144 0.000 1.133 141 D CA 0.131 54.052 54.000 -0.132 0.000 0.831 141 D CB 0.124 40.870 40.800 -0.090 0.000 0.962 141 D HN 0.425 nan 8.370 nan 0.000 0.502 142 K N -0.187 120.104 120.400 -0.182 0.000 2.319 142 K HA 0.103 4.423 4.320 0.001 0.000 0.265 142 K C 1.225 177.698 176.600 -0.210 0.000 1.000 142 K CA 0.133 56.318 56.287 -0.171 0.000 0.943 142 K CB 0.957 33.354 32.500 -0.171 0.000 0.950 142 K HN -0.101 nan 8.250 nan 0.000 0.485 143 T N 1.268 115.687 114.554 -0.224 0.000 2.777 143 T HA -0.104 4.247 4.350 0.001 0.000 0.266 143 T C 0.045 174.413 174.700 -0.554 0.000 1.040 143 T CA 1.469 63.302 62.100 -0.446 0.000 1.141 143 T CB -0.118 68.421 68.868 -0.547 0.000 0.868 143 T HN 0.402 nan 8.240 nan 0.000 0.444 144 Y N -2.361 117.973 120.300 0.057 0.000 2.634 144 Y HA 0.470 5.021 4.550 0.001 0.000 0.340 144 Y C 0.437 176.329 175.900 -0.012 0.000 1.058 144 Y CA -2.117 56.095 58.100 0.187 0.000 1.081 144 Y CB 0.587 39.183 38.460 0.227 0.000 1.295 144 Y HN -0.149 nan 8.280 nan 0.000 0.487 145 F N 0.451 120.507 119.950 0.175 0.000 2.202 145 F HA -0.096 4.431 4.527 0.001 0.000 0.301 145 F C 2.234 178.080 175.800 0.077 0.000 1.082 145 F CA 1.964 59.955 58.000 -0.015 0.000 1.313 145 F CB -0.484 38.456 39.000 -0.100 0.000 1.024 145 F HN 0.780 nan 8.300 nan 0.000 0.495 146 G N -0.980 108.023 108.800 0.339 0.000 2.776 146 G HA2 0.338 4.298 3.960 0.001 0.000 0.209 146 G HA3 0.338 4.298 3.960 0.001 0.000 0.209 146 G C 1.175 176.189 174.900 0.189 0.000 1.145 146 G CA 0.622 45.864 45.100 0.237 0.000 0.791 146 G HN 0.736 nan 8.290 nan 0.000 0.530 147 G N 0.477 109.386 108.800 0.181 0.000 2.754 147 G HA2 -0.274 3.686 3.960 0.001 0.000 0.241 147 G HA3 -0.274 3.686 3.960 0.001 0.000 0.241 147 G C 0.599 175.611 174.900 0.187 0.000 1.281 147 G CA 0.318 45.492 45.100 0.123 0.000 0.971 147 G HN 0.159 nan 8.290 nan 0.000 0.569 148 D N 2.259 122.757 120.400 0.164 0.000 2.347 148 D HA 0.140 4.781 4.640 0.001 0.000 0.213 148 D C 0.821 177.315 176.300 0.324 0.000 0.985 148 D CA 0.736 54.849 54.000 0.188 0.000 0.879 148 D CB -0.005 40.856 40.800 0.101 0.000 0.919 148 D HN 0.347 nan 8.370 nan 0.000 0.526 149 N N 0.014 118.877 118.700 0.272 0.000 2.321 149 N HA 0.277 5.017 4.740 0.001 0.000 0.290 149 N C -0.320 175.154 175.510 -0.060 0.000 1.212 149 N CA -0.618 52.488 53.050 0.093 0.000 0.767 149 N CB 2.158 40.670 38.487 0.042 0.000 1.494 149 N HN -0.105 nan 8.380 nan 0.000 0.479 150 L N 1.052 122.039 121.223 -0.393 0.000 2.540 150 L HA 0.200 4.541 4.340 0.001 0.000 0.276 150 L C 1.319 178.184 176.870 -0.009 0.000 1.212 150 L CA 0.303 54.975 54.840 -0.280 0.000 0.893 150 L CB 0.017 41.902 42.059 -0.290 0.000 1.138 150 L HN 0.600 nan 8.230 nan 0.000 0.491 151 G N 1.112 109.982 108.800 0.116 0.000 3.013 151 G HA2 0.303 4.264 3.960 0.001 0.000 0.278 151 G HA3 0.303 4.264 3.960 0.001 0.000 0.278 151 G C 0.036 175.078 174.900 0.237 0.000 1.353 151 G CA -0.565 44.643 45.100 0.181 0.000 1.043 151 G HN 0.491 nan 8.290 nan 0.000 0.523 152 F N 0.116 120.117 119.950 0.085 0.000 2.115 152 F HA -0.188 4.339 4.527 0.000 0.000 0.300 152 F C 2.633 178.482 175.800 0.083 0.000 1.092 152 F CA 2.062 60.109 58.000 0.078 0.000 1.245 152 F CB -0.195 38.852 39.000 0.078 0.000 0.995 152 F HN 0.038 nan 8.300 nan 0.000 0.481 153 V N 0.335 120.317 119.914 0.112 0.000 2.358 153 V HA -0.290 3.830 4.120 0.001 0.000 0.246 153 V C 2.214 178.256 176.094 -0.088 0.000 1.047 153 V CA 2.126 64.366 62.300 -0.100 0.000 1.035 153 V CB -0.764 30.981 31.823 -0.130 0.000 0.658 153 V HN 0.304 nan 8.190 nan 0.000 0.452 154 D N 0.267 120.763 120.400 0.160 0.000 2.104 154 D HA -0.178 4.463 4.640 0.001 0.000 0.194 154 D C 2.131 178.553 176.300 0.203 0.000 0.994 154 D CA 1.686 55.922 54.000 0.394 0.000 0.830 154 D CB -0.104 40.954 40.800 0.430 0.000 0.959 154 D HN 0.407 nan 8.370 nan 0.000 0.452 155 I N 1.522 122.140 120.570 0.080 0.000 2.226 155 I HA -0.253 3.918 4.170 0.001 0.000 0.245 155 I C 2.641 178.733 176.117 -0.042 0.000 1.100 155 I CA 0.982 62.288 61.300 0.009 0.000 1.374 155 I CB -0.200 37.812 38.000 0.020 0.000 1.057 155 I HN -0.078 nan 8.210 nan 0.000 0.413 156 A N 0.135 122.878 122.820 -0.128 0.000 1.969 156 A HA -0.172 4.149 4.320 0.001 0.000 0.218 156 A C 2.160 179.794 177.584 0.083 0.000 1.169 156 A CA 1.595 53.556 52.037 -0.126 0.000 0.635 156 A CB -0.411 18.409 19.000 -0.299 0.000 0.810 156 A HN 0.407 nan 8.150 nan 0.000 0.445 157 L N -1.706 119.599 121.223 0.137 0.000 2.362 157 L HA 0.207 4.547 4.340 0.001 0.000 0.204 157 L C 2.184 179.333 176.870 0.465 0.000 1.060 157 L CA 1.264 56.312 54.840 0.347 0.000 0.827 157 L CB -0.287 41.860 42.059 0.146 0.000 1.027 157 L HN 0.080 nan 8.230 nan 0.000 0.474 158 V N 1.391 121.532 119.914 0.379 0.000 2.469 158 V HA -0.146 3.975 4.120 0.001 0.000 0.251 158 V C -0.475 175.660 176.094 0.067 0.000 1.064 158 V CA 1.984 64.391 62.300 0.178 0.000 1.066 158 V CB -0.932 30.798 31.823 -0.154 0.000 0.667 158 V HN 0.329 nan 8.190 nan 0.000 0.461 159 P HA -0.147 nan 4.420 nan 0.000 0.217 159 P C 1.354 178.495 177.300 -0.265 0.000 1.148 159 P CA 1.598 64.552 63.100 -0.242 0.000 0.828 159 P CB -0.187 31.212 31.700 -0.502 0.000 0.783 160 F N -2.777 117.209 119.950 0.059 0.000 2.333 160 F HA -0.143 4.385 4.527 0.002 0.000 0.300 160 F C 2.302 178.212 175.800 0.184 0.000 1.083 160 F CA 0.853 58.949 58.000 0.160 0.000 1.395 160 F CB -1.444 37.738 39.000 0.302 0.000 1.056 160 F HN -0.058 nan 8.300 nan 0.000 0.529 161 Y N 1.609 121.863 120.300 -0.076 0.000 2.256 161 Y HA -0.296 4.254 4.550 0.001 0.000 0.288 161 Y C 2.696 178.522 175.900 -0.123 0.000 1.155 161 Y CA 1.860 59.633 58.100 -0.546 0.000 1.203 161 Y CB -0.909 37.368 38.460 -0.305 0.000 0.980 161 Y HN 0.162 nan 8.280 nan 0.000 0.530 162 T N -4.049 110.542 114.554 0.062 0.000 3.007 162 T HA -0.189 4.162 4.350 0.001 0.000 0.270 162 T C 1.229 176.064 174.700 0.226 0.000 1.107 162 T CA 1.092 63.250 62.100 0.096 0.000 1.118 162 T CB -0.673 68.309 68.868 0.191 0.000 0.889 162 T HN 0.437 nan 8.240 nan 0.000 0.506 163 W N -0.199 121.093 121.300 -0.013 0.000 3.290 163 W HA 0.498 5.159 4.660 0.002 0.000 0.287 163 W C 1.088 177.515 176.519 -0.153 0.000 1.288 163 W CA -1.890 55.390 57.345 -0.108 0.000 1.725 163 W CB -0.603 28.718 29.460 -0.232 0.000 1.103 163 W HN 0.134 nan 8.180 nan 0.000 0.670 164 F N 1.185 121.140 119.950 0.009 0.000 2.161 164 F HA -0.202 4.326 4.527 0.001 0.000 0.300 164 F C 2.370 178.167 175.800 -0.005 0.000 1.089 164 F CA 1.209 59.262 58.000 0.088 0.000 1.282 164 F CB -1.148 37.910 39.000 0.097 0.000 1.010 164 F HN -0.060 nan 8.300 nan 0.000 0.485 165 K N 0.143 120.584 120.400 0.069 0.000 2.057 165 K HA -0.137 4.184 4.320 0.001 0.000 0.207 165 K C 2.256 178.766 176.600 -0.150 0.000 1.049 165 K CA 1.191 57.402 56.287 -0.128 0.000 0.931 165 K CB -0.214 32.127 32.500 -0.265 0.000 0.714 165 K HN 0.153 nan 8.250 nan 0.000 0.440 166 A N 0.426 123.285 122.820 0.066 0.000 1.877 166 A HA -0.166 4.154 4.320 0.001 0.000 0.216 166 A C 1.900 179.740 177.584 0.426 0.000 1.186 166 A CA 1.357 53.589 52.037 0.325 0.000 0.620 166 A CB -0.881 18.327 19.000 0.347 0.000 0.822 166 A HN 0.384 nan 8.150 nan 0.000 0.443 167 Y N 0.305 120.831 120.300 0.376 0.000 2.165 167 Y HA -0.171 4.380 4.550 0.002 0.000 0.286 167 Y C 2.402 178.293 175.900 -0.015 0.000 1.155 167 Y CA 1.272 59.457 58.100 0.143 0.000 1.164 167 Y CB -0.981 37.369 38.460 -0.183 0.000 0.978 167 Y HN 0.469 nan 8.280 nan 0.000 0.513 168 E N -0.844 119.417 120.200 0.102 0.000 2.077 168 E HA -0.142 4.208 4.350 0.001 0.000 0.193 168 E C 2.033 178.598 176.600 -0.058 0.000 0.989 168 E CA 1.890 58.281 56.400 -0.015 0.000 0.800 168 E CB -0.145 29.529 29.700 -0.043 0.000 0.746 168 E HN 0.404 nan 8.360 nan 0.000 0.452 169 T N 0.338 114.806 114.554 -0.143 0.000 2.684 169 T HA -0.056 4.295 4.350 0.001 0.000 0.253 169 T C 1.486 176.083 174.700 -0.171 0.000 1.057 169 T CA 0.886 62.818 62.100 -0.281 0.000 1.162 169 T CB -0.452 68.065 68.868 -0.585 0.000 0.868 169 T HN 0.049 nan 8.240 nan 0.000 0.409 170 F N 1.559 121.599 119.950 0.150 0.000 2.365 170 F HA 0.189 4.716 4.527 0.001 0.000 0.300 170 F C 2.455 178.382 175.800 0.212 0.000 1.090 170 F CA 0.556 58.653 58.000 0.161 0.000 1.408 170 F CB -0.686 38.387 39.000 0.121 0.000 1.060 170 F HN 0.282 nan 8.300 nan 0.000 0.534 171 G N -1.747 107.254 108.800 0.335 0.000 3.126 171 G HA2 0.100 4.061 3.960 0.001 0.000 0.224 171 G HA3 0.100 4.061 3.960 0.001 0.000 0.224 171 G C 0.398 175.329 174.900 0.052 0.000 1.142 171 G CA 0.355 45.554 45.100 0.164 0.000 0.759 171 G HN 0.136 nan 8.290 nan 0.000 0.550 172 T N -0.150 114.429 114.554 0.042 0.000 3.886 172 T HA -0.188 4.163 4.350 0.001 0.000 0.371 172 T C -0.170 174.522 174.700 -0.013 0.000 0.760 172 T CA 0.614 62.718 62.100 0.006 0.000 1.966 172 T CB -1.614 67.264 68.868 0.017 0.000 1.793 172 T HN 0.291 nan 8.240 nan 0.000 0.798 173 L N 1.140 122.347 121.223 -0.026 0.000 2.438 173 L HA 0.470 4.811 4.340 0.001 0.000 0.270 173 L C 0.131 176.988 176.870 -0.023 0.000 0.972 173 L CA -0.901 53.921 54.840 -0.031 0.000 0.831 173 L CB 1.841 43.859 42.059 -0.068 0.000 1.273 173 L HN 0.059 nan 8.230 nan 0.000 0.405 174 N N 4.056 122.753 118.700 -0.006 0.000 3.188 174 N HA 0.205 4.945 4.740 0.001 0.000 0.279 174 N C 1.040 176.566 175.510 0.026 0.000 1.213 174 N CA 0.046 53.102 53.050 0.010 0.000 1.138 174 N CB 0.342 38.838 38.487 0.016 0.000 1.417 174 N HN 0.600 nan 8.380 nan 0.000 0.526 175 I N 0.665 121.246 120.570 0.018 0.000 2.208 175 I HA -0.302 3.868 4.170 0.001 0.000 0.245 175 I C 1.784 177.968 176.117 0.112 0.000 1.097 175 I CA 1.256 62.575 61.300 0.032 0.000 1.363 175 I CB 0.065 38.031 38.000 -0.057 0.000 1.051 175 I HN 0.446 nan 8.210 nan 0.000 0.413 176 E N 0.565 120.848 120.200 0.139 0.000 2.106 176 E HA -0.195 4.156 4.350 0.001 0.000 0.192 176 E C 2.317 178.994 176.600 0.129 0.000 0.984 176 E CA 1.726 58.230 56.400 0.175 0.000 0.806 176 E CB -0.122 29.676 29.700 0.163 0.000 0.750 176 E HN 0.567 nan 8.360 nan 0.000 0.458 177 S N 0.926 116.679 115.700 0.089 0.000 2.387 177 S HA -0.108 4.362 4.470 0.001 0.000 0.226 177 S C 1.867 176.508 174.600 0.068 0.000 1.026 177 S CA 0.650 58.892 58.200 0.069 0.000 0.972 177 S CB -0.057 63.171 63.200 0.048 0.000 0.814 177 S HN 0.143 nan 8.310 nan 0.000 0.477 178 E N 0.132 120.372 120.200 0.066 0.000 2.107 178 E HA 0.011 4.362 4.350 0.001 0.000 0.191 178 E C 0.184 176.833 176.600 0.080 0.000 0.982 178 E CA 0.901 57.336 56.400 0.059 0.000 0.809 178 E CB -0.033 29.692 29.700 0.043 0.000 0.756 178 E HN 0.520 nan 8.360 nan 0.000 0.459 179 C N 1.501 120.873 119.300 0.120 0.000 3.359 179 C HA 0.215 4.676 4.460 0.001 0.000 0.194 179 C C -1.492 173.647 174.990 0.249 0.000 1.659 179 C CA -1.008 58.117 59.018 0.177 0.000 1.338 179 C CB 0.392 28.239 27.740 0.178 0.000 2.109 179 C HN 0.256 nan 8.230 nan 0.000 0.518 180 P HA -0.138 nan 4.420 nan 0.000 0.220 180 P C 1.318 178.735 177.300 0.195 0.000 1.148 180 P CA 1.478 64.687 63.100 0.183 0.000 0.803 180 P CB 0.301 32.072 31.700 0.119 0.000 0.782 181 K N -1.172 119.335 120.400 0.178 0.000 2.097 181 K HA -0.097 4.223 4.320 0.001 0.000 0.205 181 K C 2.143 178.876 176.600 0.223 0.000 1.050 181 K CA 0.960 57.334 56.287 0.144 0.000 0.938 181 K CB -0.605 31.942 32.500 0.078 0.000 0.718 181 K HN 0.080 nan 8.250 nan 0.000 0.442 182 F N 1.936 122.000 119.950 0.190 0.000 2.102 182 F HA -0.245 4.282 4.527 0.001 0.000 0.298 182 F C 1.938 177.976 175.800 0.395 0.000 1.105 182 F CA 1.175 59.371 58.000 0.326 0.000 1.239 182 F CB 0.052 39.261 39.000 0.348 0.000 0.991 182 F HN -0.118 nan 8.300 nan 0.000 0.474 183 I N 0.712 121.641 120.570 0.598 0.000 2.179 183 I HA -0.277 3.893 4.170 0.001 0.000 0.242 183 I C 2.779 178.974 176.117 0.131 0.000 1.088 183 I CA 1.480 63.034 61.300 0.423 0.000 1.357 183 I CB -2.232 36.017 38.000 0.415 0.000 1.051 183 I HN 0.225 nan 8.210 nan 0.000 0.409 184 A N 0.199 123.099 122.820 0.133 0.000 1.908 184 A HA -0.271 4.050 4.320 0.001 0.000 0.218 184 A C 2.240 179.804 177.584 -0.032 0.000 1.181 184 A CA 1.812 53.871 52.037 0.036 0.000 0.627 184 A CB -1.308 17.721 19.000 0.047 0.000 0.818 184 A HN 0.632 nan 8.150 nan 0.000 0.445 185 W N 0.749 121.946 121.300 -0.171 0.000 2.355 185 W HA -0.079 4.582 4.660 0.002 0.000 0.309 185 W C 2.289 178.662 176.519 -0.243 0.000 1.206 185 W CA 2.027 59.228 57.345 -0.241 0.000 1.284 185 W CB -0.368 28.895 29.460 -0.329 0.000 1.145 185 W HN 0.324 nan 8.180 nan 0.000 0.502 186 A N 0.775 123.141 122.820 -0.756 0.000 1.933 186 A HA -0.192 4.129 4.320 0.001 0.000 0.218 186 A C 1.960 179.020 177.584 -0.874 0.000 1.175 186 A CA 2.006 53.301 52.037 -1.236 0.000 0.628 186 A CB -0.694 17.540 19.000 -1.277 0.000 0.814 186 A HN 0.420 nan 8.150 nan 0.000 0.444 187 K N -0.577 119.485 120.400 -0.564 0.000 2.097 187 K HA -0.084 4.237 4.320 0.001 0.000 0.205 187 K C 2.266 178.712 176.600 -0.257 0.000 1.050 187 K CA 1.199 57.293 56.287 -0.322 0.000 0.938 187 K CB -0.174 32.231 32.500 -0.157 0.000 0.718 187 K HN 0.391 nan 8.250 nan 0.000 0.442 188 R N 0.384 120.719 120.500 -0.275 0.000 2.091 188 R HA -0.143 4.198 4.340 0.001 0.000 0.238 188 R C 2.487 178.721 176.300 -0.108 0.000 1.136 188 R CA 1.591 57.578 56.100 -0.188 0.000 0.959 188 R CB -0.716 29.442 30.300 -0.236 0.000 0.856 188 R HN 0.267 nan 8.270 nan 0.000 0.437 189 C N 0.796 119.919 119.300 -0.296 0.000 2.413 189 C HA -0.086 4.375 4.460 0.001 0.000 0.276 189 C C 2.526 177.397 174.990 -0.198 0.000 1.248 189 C CA 0.575 59.445 59.018 -0.248 0.000 1.742 189 C CB -0.872 26.522 27.740 -0.577 0.000 2.017 189 C HN 0.439 nan 8.230 nan 0.000 0.481 190 L N 0.469 121.553 121.223 -0.231 0.000 2.456 190 L HA -0.169 4.172 4.340 0.001 0.000 0.224 190 L C 2.579 179.399 176.870 -0.084 0.000 1.148 190 L CA 1.000 55.757 54.840 -0.140 0.000 0.825 190 L CB -0.555 41.432 42.059 -0.119 0.000 0.937 190 L HN 0.512 nan 8.230 nan 0.000 0.450 191 Q N -0.245 119.513 119.800 -0.070 0.000 2.167 191 Q HA -0.069 4.272 4.340 0.001 0.000 0.202 191 Q C 0.290 176.273 176.000 -0.028 0.000 0.970 191 Q CA 0.732 56.514 55.803 -0.035 0.000 0.855 191 Q CB 0.115 28.845 28.738 -0.014 0.000 0.911 191 Q HN 0.264 nan 8.270 nan 0.000 0.438 192 K N 1.358 121.734 120.400 -0.040 0.000 2.368 192 K HA -0.003 4.317 4.320 0.001 0.000 0.282 192 K C 0.480 177.048 176.600 -0.053 0.000 1.035 192 K CA 0.157 56.414 56.287 -0.051 0.000 0.973 192 K CB 0.990 33.431 32.500 -0.098 0.000 0.957 192 K HN 0.188 nan 8.250 nan 0.000 0.474 193 E N 1.815 121.990 120.200 -0.041 0.000 2.097 193 E HA -0.238 4.112 4.350 0.001 0.000 0.196 193 E C 1.462 178.037 176.600 -0.042 0.000 1.000 193 E CA 1.991 58.368 56.400 -0.037 0.000 0.804 193 E CB 0.219 29.902 29.700 -0.029 0.000 0.740 193 E HN 0.674 nan 8.360 nan 0.000 0.454 194 S N -0.585 115.086 115.700 -0.048 0.000 2.419 194 S HA -0.119 4.352 4.470 0.001 0.000 0.233 194 S C 1.963 176.532 174.600 -0.051 0.000 1.016 194 S CA 1.215 59.387 58.200 -0.046 0.000 0.974 194 S CB -0.135 63.031 63.200 -0.056 0.000 0.786 194 S HN 0.116 nan 8.310 nan 0.000 0.492 195 V N 1.912 121.786 119.914 -0.067 0.000 2.374 195 V HA 0.156 4.276 4.120 0.001 0.000 0.241 195 V C 3.088 179.149 176.094 -0.056 0.000 1.034 195 V CA 1.117 63.373 62.300 -0.073 0.000 1.037 195 V CB -1.317 30.440 31.823 -0.111 0.000 0.682 195 V HN 0.596 nan 8.190 nan 0.000 0.463 196 A N 1.401 124.188 122.820 -0.054 0.000 1.917 196 A HA -0.271 4.049 4.320 0.001 0.000 0.219 196 A C 2.203 179.764 177.584 -0.039 0.000 1.182 196 A CA 2.332 54.344 52.037 -0.042 0.000 0.633 196 A CB -0.537 18.439 19.000 -0.040 0.000 0.819 196 A HN 0.695 nan 8.150 nan 0.000 0.448 197 K N -0.976 119.399 120.400 -0.040 0.000 2.486 197 K HA 0.118 4.438 4.320 0.001 0.000 0.194 197 K C 1.066 177.640 176.600 -0.044 0.000 1.033 197 K CA 1.424 57.684 56.287 -0.045 0.000 1.004 197 K CB -0.015 32.461 32.500 -0.040 0.000 0.798 197 K HN 0.284 nan 8.250 nan 0.000 0.495 198 S N 0.485 116.166 115.700 -0.032 0.000 2.524 198 S HA 0.278 4.749 4.470 0.001 0.000 0.222 198 S C 0.279 174.871 174.600 -0.013 0.000 1.040 198 S CA -0.447 57.742 58.200 -0.019 0.000 0.915 198 S CB 0.294 63.489 63.200 -0.010 0.000 0.831 198 S HN 0.147 nan 8.310 nan 0.000 0.492 199 L N 3.896 125.113 121.223 -0.011 0.000 2.307 199 L HA 0.488 4.829 4.340 0.001 0.000 0.284 199 L C -2.388 174.501 176.870 0.030 0.000 1.023 199 L CA -2.046 52.804 54.840 0.017 0.000 0.810 199 L CB 1.088 43.160 42.059 0.022 0.000 1.231 199 L HN 0.011 nan 8.230 nan 0.000 0.423 200 P HA 0.128 nan 4.420 nan 0.000 0.276 200 P C -1.290 176.057 177.300 0.078 0.000 1.252 200 P CA -0.533 62.615 63.100 0.079 0.000 0.802 200 P CB 0.770 32.608 31.700 0.230 0.000 1.035 201 D N -0.445 119.983 120.400 0.046 0.000 2.344 201 D HA -0.000 4.641 4.640 0.001 0.000 0.244 201 D C 1.179 177.513 176.300 0.057 0.000 1.134 201 D CA -0.243 53.783 54.000 0.044 0.000 0.930 201 D CB 0.384 41.197 40.800 0.021 0.000 1.175 201 D HN 0.315 nan 8.370 nan 0.000 0.437 202 Q N -0.326 119.483 119.800 0.015 0.000 2.181 202 Q HA -0.268 4.073 4.340 0.001 0.000 0.205 202 Q C 1.638 177.673 176.000 0.058 0.000 0.980 202 Q CA 1.488 57.288 55.803 -0.005 0.000 0.862 202 Q CB -0.109 28.571 28.738 -0.097 0.000 0.905 202 Q HN 0.578 nan 8.270 nan 0.000 0.429 203 Q N 1.086 120.924 119.800 0.063 0.000 2.079 203 Q HA -0.128 4.213 4.340 0.001 0.000 0.200 203 Q C 1.480 177.582 176.000 0.170 0.000 0.974 203 Q CA 1.601 57.476 55.803 0.120 0.000 0.840 203 Q CB 0.169 28.951 28.738 0.072 0.000 0.898 203 Q HN 0.188 nan 8.270 nan 0.000 0.430 204 K N -1.100 119.381 120.400 0.134 0.000 2.057 204 K HA -0.048 4.272 4.320 0.001 0.000 0.206 204 K C 1.978 178.783 176.600 0.341 0.000 1.050 204 K CA 1.276 57.667 56.287 0.173 0.000 0.935 204 K CB -0.026 32.499 32.500 0.042 0.000 0.715 204 K HN 0.038 nan 8.250 nan 0.000 0.439 205 V N 0.674 120.752 119.914 0.273 0.000 2.307 205 V HA -0.266 3.855 4.120 0.001 0.000 0.245 205 V C 2.031 178.177 176.094 0.086 0.000 1.045 205 V CA 1.655 64.025 62.300 0.117 0.000 1.024 205 V CB -0.586 31.192 31.823 -0.075 0.000 0.651 205 V HN 0.275 nan 8.190 nan 0.000 0.449 206 Y N 1.663 121.950 120.300 -0.020 0.000 2.114 206 Y HA -0.303 4.248 4.550 0.001 0.000 0.282 206 Y C 2.488 178.411 175.900 0.039 0.000 1.165 206 Y CA 2.206 60.304 58.100 -0.004 0.000 1.148 206 Y CB -0.403 38.044 38.460 -0.021 0.000 0.972 206 Y HN 0.414 nan 8.280 nan 0.000 0.504 207 E N -0.899 119.276 120.200 -0.040 0.000 2.077 207 E HA -0.226 4.125 4.350 0.001 0.000 0.193 207 E C 2.062 178.619 176.600 -0.072 0.000 0.989 207 E CA 1.413 57.737 56.400 -0.126 0.000 0.800 207 E CB -0.612 29.098 29.700 0.016 0.000 0.746 207 E HN 0.604 nan 8.360 nan 0.000 0.452 208 F N 1.550 121.464 119.950 -0.061 0.000 2.134 208 F HA -0.150 4.378 4.527 0.001 0.000 0.299 208 F C 1.954 177.617 175.800 -0.228 0.000 1.097 208 F CA 1.194 59.146 58.000 -0.079 0.000 1.264 208 F CB -0.135 38.799 39.000 -0.110 0.000 1.001 208 F HN -0.118 nan 8.300 nan 0.000 0.479 209 I N 0.238 120.479 120.570 -0.549 0.000 2.208 209 I HA -0.361 3.810 4.170 0.001 0.000 0.245 209 I C 2.499 178.145 176.117 -0.785 0.000 1.097 209 I CA 1.728 62.554 61.300 -0.789 0.000 1.363 209 I CB -0.444 37.200 38.000 -0.592 0.000 1.051 209 I HN 0.274 nan 8.210 nan 0.000 0.413 210 M N -0.049 119.212 119.600 -0.566 0.000 2.117 210 M HA -0.217 4.263 4.480 0.001 0.000 0.262 210 M C 1.662 177.716 176.300 -0.409 0.000 1.065 210 M CA 1.639 56.657 55.300 -0.470 0.000 1.114 210 M CB -0.486 31.932 32.600 -0.304 0.000 1.361 210 M HN 0.154 nan 8.290 nan 0.000 0.408 211 D N 0.342 120.513 120.400 -0.381 0.000 2.218 211 D HA -0.077 4.564 4.640 0.001 0.000 0.204 211 D C 1.138 177.222 176.300 -0.360 0.000 0.976 211 D CA 1.167 54.991 54.000 -0.294 0.000 0.853 211 D CB -0.010 40.676 40.800 -0.189 0.000 0.939 211 D HN 0.257 nan 8.370 nan 0.000 0.481 212 L N 0.266 121.145 121.223 -0.573 0.000 2.965 212 L HA 0.188 4.528 4.340 0.001 0.000 0.254 212 L C 1.666 178.283 176.870 -0.421 0.000 1.220 212 L CA -0.121 54.423 54.840 -0.493 0.000 1.023 212 L CB 0.344 42.001 42.059 -0.670 0.000 1.355 212 L HN -0.139 nan 8.230 nan 0.000 0.545 213 R N -0.434 119.800 120.500 -0.444 0.000 2.105 213 R HA -0.201 4.139 4.340 0.001 0.000 0.239 213 R C 1.910 178.042 176.300 -0.281 0.000 1.135 213 R CA 1.733 57.556 56.100 -0.461 0.000 0.967 213 R CB -0.499 29.525 30.300 -0.459 0.000 0.861 213 R HN 0.168 nan 8.270 nan 0.000 0.442 214 K N 0.838 121.121 120.400 -0.195 0.000 1.985 214 K HA -0.098 4.222 4.320 0.001 0.000 0.210 214 K C 1.958 178.517 176.600 -0.069 0.000 1.047 214 K CA 1.868 58.087 56.287 -0.113 0.000 0.932 214 K CB -0.017 32.431 32.500 -0.087 0.000 0.716 214 K HN 0.208 nan 8.250 nan 0.000 0.439 215 K N 0.462 120.823 120.400 -0.065 0.000 2.063 215 K HA -0.122 4.198 4.320 0.001 0.000 0.208 215 K C 2.049 178.679 176.600 0.049 0.000 1.048 215 K CA 1.279 57.564 56.287 -0.003 0.000 0.928 215 K CB -0.096 32.406 32.500 0.003 0.000 0.713 215 K HN 0.173 nan 8.250 nan 0.000 0.442 216 L N -0.347 120.880 121.223 0.007 0.000 2.376 216 L HA -0.013 4.328 4.340 0.001 0.000 0.219 216 L C 1.141 178.133 176.870 0.203 0.000 1.133 216 L CA 0.675 55.596 54.840 0.134 0.000 0.816 216 L CB -0.284 41.775 42.059 -0.000 0.000 0.933 216 L HN 0.493 nan 8.230 nan 0.000 0.449 217 G N 0.939 109.770 108.800 0.053 0.000 2.160 217 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 217 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 217 G C 0.142 175.090 174.900 0.080 0.000 1.022 217 G CA -0.253 44.896 45.100 0.082 0.000 0.741 217 G HN 0.308 nan 8.290 nan 0.000 0.508 218 I N 1.189 121.663 120.570 -0.160 0.000 2.421 218 I HA 0.447 4.618 4.170 0.001 0.000 0.291 218 I C 0.631 176.667 176.117 -0.136 0.000 1.089 218 I CA 0.090 61.226 61.300 -0.274 0.000 1.354 218 I CB 0.687 38.207 38.000 -0.799 0.000 1.413 218 I HN 0.366 nan 8.210 nan 0.000 0.513 219 E N 0.000 120.188 120.200 -0.020 0.000 2.725 219 E HA 0.000 4.351 4.350 0.001 0.000 0.291 219 E CA 0.000 56.446 56.400 0.077 0.000 0.976 219 E CB 0.000 29.755 29.700 0.092 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440