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 1ydv_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.294 176.300 -0.010 0.000 0.893 3 R CA 0.000 56.114 56.100 0.023 0.000 0.921 3 R CB 0.000 30.344 30.300 0.074 0.000 0.687 4 K N 1.634 122.058 120.400 0.040 0.000 2.326 4 K HA 0.186 4.509 4.320 0.006 0.000 0.275 4 K C -0.630 176.078 176.600 0.180 0.000 1.018 4 K CA -0.331 55.983 56.287 0.044 0.000 0.962 4 K CB 0.293 32.851 32.500 0.095 0.000 0.953 4 K HN 0.278 nan 8.250 nan 0.000 0.475 5 Y N 1.522 121.851 120.300 0.048 0.000 2.379 5 Y HA 0.142 4.690 4.550 -0.003 0.000 0.337 5 Y C -0.103 175.855 175.900 0.096 0.000 1.238 5 Y CA -0.609 57.510 58.100 0.030 0.000 1.405 5 Y CB 0.296 38.730 38.460 -0.043 0.000 1.310 5 Y HN 0.381 nan 8.280 nan 0.000 0.569 6 F N 2.101 122.092 119.950 0.069 0.000 2.539 6 F HA 0.592 5.121 4.527 0.003 0.000 0.328 6 F C -1.454 174.326 175.800 -0.034 0.000 1.148 6 F CA -0.992 57.017 58.000 0.014 0.000 0.940 6 F CB 0.944 39.961 39.000 0.029 0.000 1.194 6 F HN 0.092 nan 8.300 nan 0.000 0.438 7 V N 5.541 125.415 119.914 -0.067 0.000 2.448 7 V HA 0.860 4.984 4.120 0.006 0.000 0.295 7 V C -0.336 175.795 176.094 0.062 0.000 1.025 7 V CA -0.588 61.764 62.300 0.087 0.000 0.859 7 V CB 1.251 33.088 31.823 0.023 0.000 0.988 7 V HN 0.932 nan 8.190 nan 0.000 0.431 8 A N 3.826 126.830 122.820 0.307 0.000 2.365 8 A HA 0.946 5.269 4.320 0.006 0.000 0.318 8 A C -0.216 177.564 177.584 0.326 0.000 1.091 8 A CA -0.477 51.746 52.037 0.311 0.000 0.763 8 A CB 1.729 21.056 19.000 0.545 0.000 1.248 8 A HN 1.299 nan 8.150 nan 0.000 0.442 9 A N 2.147 125.059 122.820 0.153 0.000 2.256 9 A HA 0.574 4.897 4.320 0.006 0.000 0.317 9 A C -0.314 177.265 177.584 -0.008 0.000 1.318 9 A CA -0.576 51.389 52.037 -0.120 0.000 0.894 9 A CB -0.048 18.636 19.000 -0.528 0.000 1.165 9 A HN 0.717 nan 8.150 nan 0.000 0.525 10 N N 3.023 121.773 118.700 0.083 0.000 2.589 10 N HA 0.134 4.878 4.740 0.006 0.000 0.232 10 N C 0.127 175.751 175.510 0.191 0.000 1.015 10 N CA -0.698 52.411 53.050 0.099 0.000 0.931 10 N CB 0.124 38.627 38.487 0.027 0.000 1.150 10 N HN 0.674 nan 8.380 nan 0.000 0.512 11 W N 3.331 124.651 121.300 0.033 0.000 2.611 11 W HA 0.060 4.723 4.660 0.006 0.000 0.251 11 W C 1.071 177.586 176.519 -0.007 0.000 1.265 11 W CA -0.151 57.196 57.345 0.003 0.000 1.295 11 W CB -0.621 28.852 29.460 0.022 0.000 1.129 11 W HN 0.521 nan 8.180 nan 0.000 0.630 12 K N -1.399 119.107 120.400 0.176 0.000 2.009 12 K HA -0.353 3.971 4.320 0.006 0.000 0.262 12 K C 0.261 176.908 176.600 0.079 0.000 1.647 12 K CA 1.277 57.594 56.287 0.050 0.000 0.655 12 K CB -1.616 30.883 32.500 -0.001 0.000 0.797 12 K HN 0.020 nan 8.250 nan 0.000 0.855 13 C N 3.249 122.568 119.300 0.031 0.000 2.484 13 C HA 0.364 4.828 4.460 0.006 0.000 0.494 13 C C -0.742 174.267 174.990 0.031 0.000 1.052 13 C CA -0.161 58.873 59.018 0.026 0.000 1.307 13 C CB -2.381 25.355 27.740 -0.006 0.000 1.464 13 C HN 0.460 nan 8.230 nan 0.000 0.564 14 N N 0.750 119.489 118.700 0.066 0.000 2.494 14 N HA 0.813 5.556 4.740 0.006 0.000 0.270 14 N C -0.598 174.929 175.510 0.029 0.000 1.285 14 N CA 0.405 53.466 53.050 0.019 0.000 0.812 14 N CB 1.873 40.333 38.487 -0.046 0.000 1.557 14 N HN 0.767 nan 8.380 nan 0.000 0.487 15 G N -0.342 108.432 108.800 -0.042 0.000 2.576 15 G HA2 0.230 4.193 3.960 0.006 0.000 0.686 15 G HA3 0.230 4.193 3.960 0.006 0.000 0.686 15 G C -0.770 174.109 174.900 -0.034 0.000 1.242 15 G CA -0.441 44.586 45.100 -0.122 0.000 0.819 15 G HN 0.812 nan 8.290 nan 0.000 0.655 16 T N -1.167 113.290 114.554 -0.162 0.000 2.858 16 T HA 0.716 5.069 4.350 0.006 0.000 0.285 16 T C 1.662 176.229 174.700 -0.222 0.000 1.052 16 T CA -0.258 61.771 62.100 -0.119 0.000 1.009 16 T CB 1.537 70.356 68.868 -0.081 0.000 1.241 16 T HN 0.792 nan 8.240 nan 0.000 0.542 17 L N 0.289 121.407 121.223 -0.175 0.000 2.083 17 L HA -0.032 4.311 4.340 0.006 0.000 0.209 17 L C 2.842 179.688 176.870 -0.040 0.000 1.083 17 L CA 1.217 55.947 54.840 -0.184 0.000 0.752 17 L CB -0.467 41.432 42.059 -0.267 0.000 0.899 17 L HN 0.678 nan 8.230 nan 0.000 0.433 18 E N 0.044 120.199 120.200 -0.075 0.000 2.028 18 E HA -0.142 4.212 4.350 0.006 0.000 0.190 18 E C 2.422 178.961 176.600 -0.102 0.000 0.984 18 E CA 1.578 57.940 56.400 -0.064 0.000 0.800 18 E CB -0.411 29.251 29.700 -0.064 0.000 0.758 18 E HN 0.509 nan 8.360 nan 0.000 0.448 19 S N 1.312 116.925 115.700 -0.144 0.000 2.370 19 S HA -0.141 4.333 4.470 0.006 0.000 0.226 19 S C 2.234 176.665 174.600 -0.283 0.000 1.033 19 S CA 1.041 59.117 58.200 -0.205 0.000 1.011 19 S CB -0.675 62.388 63.200 -0.228 0.000 0.852 19 S HN 0.170 nan 8.310 nan 0.000 0.457 20 I N 1.565 121.964 120.570 -0.285 0.000 2.286 20 I HA -0.154 4.020 4.170 0.006 0.000 0.248 20 I C 2.831 178.810 176.117 -0.230 0.000 1.115 20 I CA 1.410 62.517 61.300 -0.321 0.000 1.392 20 I CB -0.290 37.588 38.000 -0.204 0.000 1.065 20 I HN 0.344 nan 8.210 nan 0.000 0.418 21 K N 0.838 121.157 120.400 -0.134 0.000 1.985 21 K HA -0.159 4.164 4.320 0.006 0.000 0.210 21 K C 2.310 178.818 176.600 -0.153 0.000 1.047 21 K CA 1.955 58.167 56.287 -0.125 0.000 0.932 21 K CB -0.006 32.469 32.500 -0.040 0.000 0.716 21 K HN 0.125 nan 8.250 nan 0.000 0.439 22 S N 1.272 116.884 115.700 -0.147 0.000 2.370 22 S HA -0.183 4.291 4.470 0.006 0.000 0.226 22 S C 1.770 176.247 174.600 -0.206 0.000 1.033 22 S CA 1.275 59.390 58.200 -0.143 0.000 1.011 22 S CB -0.367 62.759 63.200 -0.123 0.000 0.852 22 S HN 0.225 nan 8.310 nan 0.000 0.457 23 L N 2.118 123.152 121.223 -0.315 0.000 2.017 23 L HA -0.120 4.224 4.340 0.006 0.000 0.208 23 L C 2.718 179.174 176.870 -0.690 0.000 1.073 23 L CA 2.408 56.939 54.840 -0.516 0.000 0.745 23 L CB -1.565 40.102 42.059 -0.652 0.000 0.894 23 L HN 0.542 nan 8.230 nan 0.000 0.432 24 T N -3.694 110.575 114.554 -0.475 0.000 2.962 24 T HA -0.126 4.228 4.350 0.006 0.000 0.270 24 T C 1.777 176.375 174.700 -0.171 0.000 1.088 24 T CA 1.179 63.063 62.100 -0.360 0.000 1.127 24 T CB -0.606 68.132 68.868 -0.216 0.000 0.883 24 T HN 0.359 nan 8.240 nan 0.000 0.493 25 N N 1.485 120.102 118.700 -0.139 0.000 2.188 25 N HA -0.012 4.731 4.740 0.006 0.000 0.184 25 N C 2.139 177.667 175.510 0.030 0.000 1.018 25 N CA 1.372 54.398 53.050 -0.039 0.000 0.858 25 N CB -0.308 38.151 38.487 -0.046 0.000 0.989 25 N HN 0.463 nan 8.380 nan 0.000 0.426 26 S N 0.804 116.513 115.700 0.016 0.000 2.371 26 S HA 0.031 4.504 4.470 0.006 0.000 0.224 26 S C 1.665 176.481 174.600 0.359 0.000 1.029 26 S CA 0.501 58.792 58.200 0.152 0.000 0.978 26 S CB -0.234 63.054 63.200 0.145 0.000 0.833 26 S HN 0.183 nan 8.310 nan 0.000 0.466 27 F N 2.825 122.839 119.950 0.106 0.000 2.171 27 F HA -0.018 4.514 4.527 0.008 0.000 0.300 27 F C 2.156 178.159 175.800 0.338 0.000 1.090 27 F CA 0.272 58.375 58.000 0.173 0.000 1.293 27 F CB -1.380 37.563 39.000 -0.095 0.000 1.013 27 F HN 0.196 nan 8.300 nan 0.000 0.486 28 N N 0.492 119.445 118.700 0.423 0.000 2.364 28 N HA -0.143 4.600 4.740 0.006 0.000 0.183 28 N C 1.252 176.929 175.510 0.280 0.000 1.022 28 N CA 0.618 53.904 53.050 0.392 0.000 0.883 28 N CB -0.539 38.081 38.487 0.222 0.000 0.965 28 N HN 0.253 nan 8.380 nan 0.000 0.438 29 N N 0.651 119.496 118.700 0.242 0.000 2.512 29 N HA -0.044 4.699 4.740 0.006 0.000 0.183 29 N C 0.226 175.843 175.510 0.177 0.000 1.073 29 N CA 0.026 53.178 53.050 0.170 0.000 0.911 29 N CB -0.070 38.500 38.487 0.140 0.000 0.964 29 N HN 0.222 nan 8.380 nan 0.000 0.447 30 L N 1.201 122.580 121.223 0.260 0.000 2.331 30 L HA 0.185 4.528 4.340 0.006 0.000 0.278 30 L C -0.312 176.690 176.870 0.220 0.000 1.106 30 L CA -0.318 54.673 54.840 0.252 0.000 0.824 30 L CB 0.685 42.939 42.059 0.326 0.000 1.142 30 L HN -0.116 nan 8.230 nan 0.000 0.443 31 D N 4.991 125.483 120.400 0.153 0.000 2.373 31 D HA 0.441 5.084 4.640 0.006 0.000 0.227 31 D C -1.040 175.344 176.300 0.140 0.000 1.091 31 D CA 0.067 54.106 54.000 0.066 0.000 0.840 31 D CB 0.169 40.990 40.800 0.035 0.000 1.060 31 D HN 0.308 nan 8.370 nan 0.000 0.502 32 F N 0.903 120.801 119.950 -0.086 0.000 2.711 32 F HA 0.516 5.046 4.527 0.006 0.000 0.313 32 F C -1.485 174.247 175.800 -0.114 0.000 1.141 32 F CA -1.275 56.666 58.000 -0.099 0.000 0.941 32 F CB 1.148 40.073 39.000 -0.125 0.000 1.349 32 F HN -0.034 nan 8.300 nan 0.000 0.464 33 D N 2.618 123.046 120.400 0.047 0.000 2.349 33 D HA 0.424 5.068 4.640 0.006 0.000 0.232 33 D C -1.797 174.532 176.300 0.049 0.000 1.071 33 D CA -2.639 51.323 54.000 -0.063 0.000 0.832 33 D CB 1.978 42.773 40.800 -0.009 0.000 1.086 33 D HN 0.336 nan 8.370 nan 0.000 0.504 34 P HA -0.083 nan 4.420 nan 0.000 0.234 34 P C 0.718 178.042 177.300 0.039 0.000 1.167 34 P CA 0.481 63.599 63.100 0.030 0.000 0.763 34 P CB 0.217 31.862 31.700 -0.091 0.000 0.835 35 S N -1.507 114.203 115.700 0.016 0.000 2.528 35 S HA 0.116 4.590 4.470 0.006 0.000 0.219 35 S C 1.668 176.286 174.600 0.030 0.000 0.985 35 S CA 0.062 58.275 58.200 0.021 0.000 0.914 35 S CB -0.258 62.944 63.200 0.003 0.000 0.776 35 S HN 0.057 nan 8.310 nan 0.000 0.526 36 K N 0.168 120.592 120.400 0.039 0.000 2.240 36 K HA 0.390 4.713 4.320 0.006 0.000 0.202 36 K C 0.083 176.702 176.600 0.032 0.000 1.053 36 K CA 0.118 56.421 56.287 0.026 0.000 0.973 36 K CB -0.300 32.215 32.500 0.025 0.000 0.924 36 K HN 0.375 nan 8.250 nan 0.000 0.477 37 L N 2.082 123.340 121.223 0.059 0.000 2.346 37 L HA 0.373 4.717 4.340 0.006 0.000 0.274 37 L C -1.494 175.380 176.870 0.007 0.000 1.007 37 L CA -0.406 54.454 54.840 0.034 0.000 0.818 37 L CB 1.848 43.901 42.059 -0.010 0.000 1.284 37 L HN -0.049 nan 8.230 nan 0.000 0.424 38 D N 3.950 124.318 120.400 -0.053 0.000 2.274 38 D HA 0.425 5.068 4.640 0.006 0.000 0.239 38 D C -0.953 175.090 176.300 -0.427 0.000 1.104 38 D CA 0.104 53.981 54.000 -0.204 0.000 0.840 38 D CB 2.031 42.694 40.800 -0.228 0.000 1.100 38 D HN 0.259 nan 8.370 nan 0.000 0.477 39 V N 3.019 122.734 119.914 -0.332 0.000 2.407 39 V HA 0.364 4.488 4.120 0.006 0.000 0.291 39 V C 0.002 175.970 176.094 -0.209 0.000 1.018 39 V CA -0.767 61.364 62.300 -0.282 0.000 0.842 39 V CB 1.984 33.664 31.823 -0.239 0.000 0.996 39 V HN 0.239 nan 8.190 nan 0.000 0.426 40 V N 5.232 124.942 119.914 -0.339 0.000 2.540 40 V HA 0.580 4.704 4.120 0.006 0.000 0.302 40 V C -0.322 175.558 176.094 -0.356 0.000 1.035 40 V CA -0.752 61.304 62.300 -0.407 0.000 0.873 40 V CB 2.147 33.528 31.823 -0.737 0.000 0.992 40 V HN 0.558 nan 8.190 nan 0.000 0.428 41 V N 4.486 124.129 119.914 -0.453 0.000 2.417 41 V HA 0.511 4.635 4.120 0.006 0.000 0.291 41 V C -0.858 174.837 176.094 -0.665 0.000 1.024 41 V CA -0.334 61.627 62.300 -0.565 0.000 0.861 41 V CB 1.497 32.941 31.823 -0.631 0.000 0.985 41 V HN 0.723 nan 8.190 nan 0.000 0.436 42 F N 6.928 126.628 119.950 -0.416 0.000 2.307 42 F HA 0.456 4.985 4.527 0.004 0.000 0.369 42 F C -1.938 173.745 175.800 -0.195 0.000 1.076 42 F CA -2.148 55.735 58.000 -0.194 0.000 1.149 42 F CB 1.437 40.392 39.000 -0.076 0.000 1.410 42 F HN 0.339 nan 8.300 nan 0.000 0.481 43 P HA 0.215 nan 4.420 nan 0.000 0.281 43 P C -0.226 177.254 177.300 0.301 0.000 1.281 43 P CA -0.309 62.940 63.100 0.248 0.000 0.811 43 P CB 1.728 33.566 31.700 0.228 0.000 1.154 44 V N 1.181 121.297 119.914 0.337 0.000 2.872 44 V HA -0.077 4.046 4.120 0.006 0.000 0.307 44 V C 2.359 178.536 176.094 0.139 0.000 1.072 44 V CA 1.089 63.482 62.300 0.156 0.000 1.148 44 V CB 0.196 32.018 31.823 -0.003 0.000 0.954 44 V HN 0.836 nan 8.190 nan 0.000 0.490 45 S N 3.965 119.710 115.700 0.073 0.000 2.372 45 S HA -0.200 4.273 4.470 0.006 0.000 0.227 45 S C 1.625 176.279 174.600 0.090 0.000 1.044 45 S CA 1.842 60.089 58.200 0.079 0.000 1.050 45 S CB -0.910 62.297 63.200 0.011 0.000 0.901 45 S HN 1.169 nan 8.310 nan 0.000 0.447 46 V N -0.998 118.912 119.914 -0.006 0.000 3.444 46 V HA 0.105 4.228 4.120 0.006 0.000 0.271 46 V C 1.593 177.747 176.094 0.100 0.000 1.188 46 V CA 1.489 63.787 62.300 -0.003 0.000 1.168 46 V CB -1.660 30.110 31.823 -0.088 0.000 0.810 46 V HN 0.675 nan 8.190 nan 0.000 0.500 47 H N -2.733 116.430 119.070 0.156 0.000 2.652 47 H HA 0.217 4.776 4.556 0.005 0.000 0.274 47 H C 1.643 177.095 175.328 0.208 0.000 1.021 47 H CA 0.336 56.495 56.048 0.185 0.000 1.187 47 H CB 0.312 30.199 29.762 0.208 0.000 1.505 47 H HN 0.477 nan 8.280 nan 0.000 0.530 48 Y N 2.040 122.461 120.300 0.202 0.000 2.097 48 Y HA -0.298 4.255 4.550 0.005 0.000 0.282 48 Y C 1.658 177.626 175.900 0.112 0.000 1.152 48 Y CA 1.975 60.152 58.100 0.129 0.000 1.136 48 Y CB -0.025 38.485 38.460 0.084 0.000 0.975 48 Y HN 0.141 nan 8.280 nan 0.000 0.498 49 D N -1.483 119.081 120.400 0.273 0.000 2.117 49 D HA -0.204 4.439 4.640 0.006 0.000 0.197 49 D C 2.036 178.397 176.300 0.101 0.000 0.987 49 D CA 1.872 55.976 54.000 0.173 0.000 0.829 49 D CB -0.524 40.386 40.800 0.184 0.000 0.961 49 D HN 0.482 nan 8.370 nan 0.000 0.460 50 H N -0.091 119.003 119.070 0.040 0.000 2.352 50 H HA -0.067 4.493 4.556 0.006 0.000 0.299 50 H C 1.785 177.093 175.328 -0.034 0.000 1.097 50 H CA 2.189 58.243 56.048 0.010 0.000 1.311 50 H CB -0.320 29.458 29.762 0.028 0.000 1.377 50 H HN -0.004 nan 8.280 nan 0.000 0.504 51 T N 0.150 114.651 114.554 -0.088 0.000 2.737 51 T HA -0.136 4.217 4.350 0.006 0.000 0.265 51 T C 2.060 176.610 174.700 -0.249 0.000 1.038 51 T CA 1.498 63.483 62.100 -0.191 0.000 1.144 51 T CB -0.211 68.585 68.868 -0.119 0.000 0.866 51 T HN 0.194 nan 8.240 nan 0.000 0.434 52 R N 1.870 122.179 120.500 -0.317 0.000 2.083 52 R HA -0.059 4.284 4.340 0.006 0.000 0.237 52 R C 2.264 178.485 176.300 -0.132 0.000 1.137 52 R CA 1.865 57.804 56.100 -0.269 0.000 0.951 52 R CB -0.474 29.633 30.300 -0.322 0.000 0.851 52 R HN 0.394 nan 8.270 nan 0.000 0.434 53 K N -0.046 120.291 120.400 -0.104 0.000 2.063 53 K HA -0.151 4.172 4.320 0.006 0.000 0.208 53 K C 1.934 178.482 176.600 -0.088 0.000 1.048 53 K CA 1.880 58.129 56.287 -0.065 0.000 0.928 53 K CB -0.178 32.301 32.500 -0.034 0.000 0.713 53 K HN 0.304 nan 8.250 nan 0.000 0.442 54 L N 0.743 121.871 121.223 -0.157 0.000 2.131 54 L HA -0.010 4.334 4.340 0.006 0.000 0.206 54 L C 0.757 177.574 176.870 -0.088 0.000 1.087 54 L CA -0.227 54.522 54.840 -0.151 0.000 0.767 54 L CB -0.136 41.766 42.059 -0.261 0.000 0.917 54 L HN 0.150 nan 8.230 nan 0.000 0.441 55 L N 1.080 122.249 121.223 -0.090 0.000 2.367 55 L HA 0.100 4.444 4.340 0.006 0.000 0.275 55 L C 0.443 177.371 176.870 0.097 0.000 1.129 55 L CA 0.387 55.215 54.840 -0.022 0.000 0.839 55 L CB 0.604 42.606 42.059 -0.095 0.000 1.133 55 L HN 0.169 nan 8.230 nan 0.000 0.453 56 Q N 1.430 121.361 119.800 0.218 0.000 2.454 56 Q HA 0.048 4.392 4.340 0.006 0.000 0.247 56 Q C 1.220 177.326 176.000 0.176 0.000 1.028 56 Q CA 0.449 56.355 55.803 0.170 0.000 0.910 56 Q CB 0.467 29.297 28.738 0.153 0.000 1.276 56 Q HN 0.796 nan 8.270 nan 0.000 0.489 57 S N 0.805 116.542 115.700 0.062 0.000 2.493 57 S HA -0.183 4.290 4.470 0.006 0.000 0.243 57 S C 1.073 175.663 174.600 -0.017 0.000 0.991 57 S CA 1.142 59.361 58.200 0.031 0.000 0.957 57 S CB -0.157 63.043 63.200 -0.000 0.000 0.756 57 S HN 0.485 nan 8.310 nan 0.000 0.521 58 K N 0.597 120.920 120.400 -0.128 0.000 2.097 58 K HA 0.023 4.346 4.320 0.006 0.000 0.206 58 K C -0.072 176.404 176.600 -0.208 0.000 1.049 58 K CA 0.672 56.739 56.287 -0.367 0.000 0.933 58 K CB -0.352 31.581 32.500 -0.944 0.000 0.717 58 K HN 0.403 nan 8.250 nan 0.000 0.442 59 F N 1.397 121.409 119.950 0.103 0.000 2.384 59 F HA 0.175 4.705 4.527 0.006 0.000 0.338 59 F C 0.787 176.599 175.800 0.019 0.000 1.103 59 F CA -0.716 57.349 58.000 0.107 0.000 1.157 59 F CB 1.211 40.268 39.000 0.096 0.000 1.167 59 F HN -0.207 nan 8.300 nan 0.000 0.529 60 S N 0.169 115.968 115.700 0.165 0.000 2.687 60 S HA 0.735 5.208 4.470 0.006 0.000 0.283 60 S C -0.190 174.403 174.600 -0.011 0.000 1.170 60 S CA -0.751 57.513 58.200 0.106 0.000 1.008 60 S CB 1.521 64.830 63.200 0.181 0.000 1.026 60 S HN 0.706 nan 8.310 nan 0.000 0.541 61 T N -1.300 113.260 114.554 0.010 0.000 2.896 61 T HA 0.883 5.237 4.350 0.006 0.000 0.297 61 T C -0.189 174.534 174.700 0.037 0.000 1.108 61 T CA -0.820 61.213 62.100 -0.110 0.000 1.004 61 T CB 1.817 70.578 68.868 -0.179 0.000 1.159 61 T HN 0.831 nan 8.240 nan 0.000 0.499 62 G N 0.244 109.006 108.800 -0.062 0.000 2.663 62 G HA2 0.669 4.632 3.960 0.006 0.000 0.299 62 G HA3 0.669 4.632 3.960 0.006 0.000 0.299 62 G C -1.390 173.757 174.900 0.411 0.000 1.372 62 G CA -0.984 44.220 45.100 0.174 0.000 0.781 62 G HN 1.210 nan 8.290 nan 0.000 0.491 63 I N -2.349 118.490 120.570 0.448 0.000 2.648 63 I HA 0.509 4.682 4.170 0.006 0.000 0.304 63 I C 0.591 176.886 176.117 0.297 0.000 1.009 63 I CA -1.037 60.459 61.300 0.326 0.000 1.114 63 I CB 2.368 40.428 38.000 0.100 0.000 1.293 63 I HN 0.542 nan 8.210 nan 0.000 0.449 64 Q N 1.885 121.774 119.800 0.148 0.000 2.472 64 Q HA 0.096 4.439 4.340 0.006 0.000 0.208 64 Q C -0.310 175.651 176.000 -0.065 0.000 0.958 64 Q CA 0.662 56.448 55.803 -0.028 0.000 0.932 64 Q CB -0.031 28.681 28.738 -0.043 0.000 1.007 64 Q HN 0.709 nan 8.270 nan 0.000 0.508 65 N N -1.192 117.491 118.700 -0.028 0.000 2.935 65 N HA 0.348 5.091 4.740 0.006 0.000 0.248 65 N C -2.234 173.252 175.510 -0.039 0.000 1.276 65 N CA -0.519 52.500 53.050 -0.051 0.000 0.906 65 N CB 2.029 40.466 38.487 -0.082 0.000 1.564 65 N HN -0.113 nan 8.380 nan 0.000 0.500 66 V N 0.662 120.546 119.914 -0.051 0.000 3.007 66 V HA 0.713 4.836 4.120 0.006 0.000 0.311 66 V C -0.402 175.649 176.094 -0.072 0.000 1.120 66 V CA -0.517 61.753 62.300 -0.050 0.000 0.980 66 V CB 2.040 33.838 31.823 -0.041 0.000 1.033 66 V HN 0.795 nan 8.190 nan 0.000 0.429 67 S N 2.418 118.078 115.700 -0.067 0.000 2.603 67 S HA 0.300 4.773 4.470 0.006 0.000 0.268 67 S C 0.915 175.406 174.600 -0.181 0.000 1.317 67 S CA 0.337 58.480 58.200 -0.095 0.000 1.012 67 S CB 0.976 64.163 63.200 -0.023 0.000 0.926 67 S HN 0.899 nan 8.310 nan 0.000 0.539 68 K N 1.645 121.828 120.400 -0.362 0.000 2.379 68 K HA 0.162 4.486 4.320 0.006 0.000 0.194 68 K C -0.391 175.879 176.600 -0.550 0.000 1.031 68 K CA 0.313 56.312 56.287 -0.481 0.000 1.037 68 K CB -0.051 32.083 32.500 -0.610 0.000 0.824 68 K HN 0.413 nan 8.250 nan 0.000 0.516 69 F N 1.093 120.874 119.950 -0.282 0.000 2.461 69 F HA 0.537 5.068 4.527 0.006 0.000 0.332 69 F C 1.362 177.018 175.800 -0.240 0.000 1.073 69 F CA -0.828 56.939 58.000 -0.390 0.000 1.017 69 F CB 0.667 39.042 39.000 -1.041 0.000 1.301 69 F HN -0.029 nan 8.300 nan 0.000 0.492 70 G N -0.555 108.294 108.800 0.083 0.000 2.641 70 G HA2 0.229 4.192 3.960 0.006 0.000 0.239 70 G HA3 0.229 4.192 3.960 0.006 0.000 0.239 70 G C -0.842 174.155 174.900 0.161 0.000 1.402 70 G CA -1.041 44.114 45.100 0.091 0.000 1.046 70 G HN 0.647 nan 8.290 nan 0.000 0.565 71 N N -0.288 118.496 118.700 0.140 0.000 2.492 71 N HA 0.452 5.196 4.740 0.006 0.000 0.262 71 N C 0.407 176.038 175.510 0.202 0.000 1.202 71 N CA 0.953 54.091 53.050 0.147 0.000 0.926 71 N CB 0.761 39.295 38.487 0.079 0.000 1.078 71 N HN 0.870 nan 8.380 nan 0.000 0.454 72 G N -0.195 108.710 108.800 0.175 0.000 2.368 72 G HA2 -0.074 3.889 3.960 0.006 0.000 0.269 72 G HA3 -0.074 3.889 3.960 0.006 0.000 0.269 72 G C -1.254 173.506 174.900 -0.232 0.000 1.291 72 G CA -0.790 44.311 45.100 0.002 0.000 0.903 72 G HN 0.355 nan 8.290 nan 0.000 0.483 73 S N 1.034 116.366 115.700 -0.613 0.000 4.120 73 S HA 0.449 4.922 4.470 0.006 0.000 0.215 73 S C -1.247 172.776 174.600 -0.962 0.000 1.347 73 S CA 0.204 58.026 58.200 -0.631 0.000 0.889 73 S CB -0.823 62.087 63.200 -0.484 0.000 1.585 73 S HN 0.395 nan 8.310 nan 0.000 0.447 74 Y N -0.082 120.152 120.300 -0.110 0.000 2.563 74 Y HA 0.229 4.783 4.550 0.006 0.000 0.351 74 Y C 0.559 176.431 175.900 -0.047 0.000 1.087 74 Y CA -1.131 56.901 58.100 -0.112 0.000 1.272 74 Y CB -0.197 38.191 38.460 -0.121 0.000 1.095 74 Y HN 0.102 nan 8.280 nan 0.000 0.620 75 T N 1.566 116.138 114.554 0.029 0.000 2.908 75 T HA 0.338 4.691 4.350 0.006 0.000 0.301 75 T C 1.266 175.989 174.700 0.038 0.000 1.019 75 T CA 1.628 63.740 62.100 0.019 0.000 1.152 75 T CB 0.484 69.347 68.868 -0.009 0.000 0.966 75 T HN 1.080 nan 8.240 nan 0.000 0.540 76 G N 2.631 111.445 108.800 0.023 0.000 2.217 76 G HA2 -0.187 3.776 3.960 0.006 0.000 0.246 76 G HA3 -0.187 3.776 3.960 0.006 0.000 0.246 76 G C 0.012 174.918 174.900 0.011 0.000 0.990 76 G CA -0.336 44.768 45.100 0.007 0.000 0.627 76 G HN 0.619 nan 8.290 nan 0.000 0.522 77 E N -0.177 120.054 120.200 0.050 0.000 2.250 77 E HA 0.647 5.000 4.350 0.006 0.000 0.269 77 E C -0.186 176.436 176.600 0.036 0.000 1.018 77 E CA -0.600 55.830 56.400 0.051 0.000 0.873 77 E CB 2.177 31.947 29.700 0.116 0.000 1.134 77 E HN 0.247 nan 8.360 nan 0.000 0.403 78 V N 1.938 121.859 119.914 0.011 0.000 2.407 78 V HA 0.219 4.342 4.120 0.006 0.000 0.291 78 V C 0.247 176.339 176.094 -0.003 0.000 1.018 78 V CA -0.669 61.630 62.300 -0.002 0.000 0.842 78 V CB 1.467 33.275 31.823 -0.027 0.000 0.996 78 V HN 0.740 nan 8.190 nan 0.000 0.426 79 S N 4.082 119.787 115.700 0.009 0.000 2.693 79 S HA 0.671 5.144 4.470 0.006 0.000 0.276 79 S C 1.332 175.923 174.600 -0.015 0.000 1.192 79 S CA 0.065 58.267 58.200 0.003 0.000 0.994 79 S CB 1.815 65.033 63.200 0.030 0.000 1.012 79 S HN 0.986 nan 8.310 nan 0.000 0.550 80 A N 1.182 123.991 122.820 -0.020 0.000 1.902 80 A HA -0.105 4.218 4.320 0.006 0.000 0.217 80 A C 2.235 179.807 177.584 -0.021 0.000 1.181 80 A CA 1.427 53.449 52.037 -0.025 0.000 0.623 80 A CB -1.022 17.961 19.000 -0.028 0.000 0.818 80 A HN 0.953 nan 8.150 nan 0.000 0.443 81 E N 0.343 120.537 120.200 -0.009 0.000 2.110 81 E HA -0.185 4.169 4.350 0.006 0.000 0.193 81 E C 1.973 178.567 176.600 -0.011 0.000 0.988 81 E CA 1.338 57.735 56.400 -0.006 0.000 0.804 81 E CB -0.632 29.072 29.700 0.006 0.000 0.745 81 E HN 0.680 nan 8.360 nan 0.000 0.458 82 I N 1.598 122.161 120.570 -0.011 0.000 2.252 82 I HA -0.212 3.962 4.170 0.006 0.000 0.245 82 I C 2.703 178.795 176.117 -0.042 0.000 1.102 82 I CA 1.050 62.338 61.300 -0.019 0.000 1.385 82 I CB -0.363 37.628 38.000 -0.014 0.000 1.064 82 I HN 0.111 nan 8.210 nan 0.000 0.414 83 A N 0.911 123.699 122.820 -0.054 0.000 1.902 83 A HA -0.277 4.047 4.320 0.006 0.000 0.217 83 A C 2.254 179.797 177.584 -0.068 0.000 1.181 83 A CA 2.092 54.079 52.037 -0.085 0.000 0.623 83 A CB -0.461 18.495 19.000 -0.074 0.000 0.818 83 A HN 0.270 nan 8.150 nan 0.000 0.443 84 K N 0.681 121.055 120.400 -0.043 0.000 2.057 84 K HA -0.193 4.130 4.320 0.006 0.000 0.207 84 K C 1.566 178.152 176.600 -0.023 0.000 1.049 84 K CA 2.163 58.431 56.287 -0.032 0.000 0.931 84 K CB -0.647 31.838 32.500 -0.025 0.000 0.714 84 K HN 0.421 nan 8.250 nan 0.000 0.440 85 D N -0.324 120.064 120.400 -0.020 0.000 2.178 85 D HA -0.132 4.511 4.640 0.006 0.000 0.201 85 D C 1.567 177.861 176.300 -0.010 0.000 0.980 85 D CA 0.966 54.960 54.000 -0.011 0.000 0.842 85 D CB 0.012 40.807 40.800 -0.008 0.000 0.948 85 D HN 0.315 nan 8.370 nan 0.000 0.472 86 L N -0.137 121.070 121.223 -0.026 0.000 2.591 86 L HA 0.129 4.472 4.340 0.006 0.000 0.228 86 L C 0.175 177.045 176.870 0.000 0.000 1.133 86 L CA 0.146 54.972 54.840 -0.023 0.000 0.880 86 L CB -0.128 41.883 42.059 -0.080 0.000 1.033 86 L HN 0.113 nan 8.230 nan 0.000 0.450 87 N N -0.005 118.694 118.700 -0.002 0.000 2.782 87 N HA -0.194 4.550 4.740 0.006 0.000 0.251 87 N C 0.034 175.564 175.510 0.033 0.000 1.101 87 N CA 0.655 53.717 53.050 0.020 0.000 0.764 87 N CB -1.530 36.985 38.487 0.048 0.000 1.122 87 N HN 0.293 nan 8.380 nan 0.000 0.561 88 I N 1.906 122.464 120.570 -0.021 0.000 2.533 88 I HA -0.050 4.124 4.170 0.006 0.000 0.284 88 I C 1.886 177.999 176.117 -0.006 0.000 1.109 88 I CA 0.201 61.490 61.300 -0.018 0.000 1.412 88 I CB 0.653 38.542 38.000 -0.185 0.000 1.396 88 I HN 0.159 nan 8.210 nan 0.000 0.543 89 E N 5.489 125.702 120.200 0.022 0.000 2.216 89 E HA -0.010 4.344 4.350 0.006 0.000 0.192 89 E C -0.416 176.000 176.600 -0.307 0.000 0.973 89 E CA 0.577 56.882 56.400 -0.158 0.000 0.851 89 E CB 0.202 29.776 29.700 -0.211 0.000 0.804 89 E HN 0.505 nan 8.360 nan 0.000 0.477 90 Y N 0.552 120.927 120.300 0.126 0.000 2.570 90 Y HA 0.474 5.027 4.550 0.006 0.000 0.345 90 Y C -0.331 175.751 175.900 0.304 0.000 1.014 90 Y CA -1.354 56.884 58.100 0.229 0.000 1.063 90 Y CB 2.466 41.128 38.460 0.337 0.000 1.272 90 Y HN -0.098 nan 8.280 nan 0.000 0.477 91 V N 0.258 120.441 119.914 0.449 0.000 2.808 91 V HA 0.610 4.734 4.120 0.006 0.000 0.308 91 V C -0.851 175.319 176.094 0.126 0.000 1.099 91 V CA -1.116 61.343 62.300 0.265 0.000 0.920 91 V CB 1.581 33.465 31.823 0.103 0.000 1.014 91 V HN 0.690 nan 8.190 nan 0.000 0.425 92 I N 4.794 125.333 120.570 -0.051 0.000 2.428 92 I HA 0.531 4.704 4.170 0.006 0.000 0.289 92 I C -0.414 175.645 176.117 -0.096 0.000 1.019 92 I CA -0.269 60.920 61.300 -0.186 0.000 1.351 92 I CB 1.413 39.194 38.000 -0.366 0.000 1.412 92 I HN 0.544 nan 8.210 nan 0.000 0.513 93 I N 4.225 124.741 120.570 -0.091 0.000 2.533 93 I HA 0.382 4.556 4.170 0.006 0.000 0.290 93 I C 0.681 176.758 176.117 -0.066 0.000 1.056 93 I CA -0.413 60.836 61.300 -0.085 0.000 1.057 93 I CB 1.977 39.902 38.000 -0.125 0.000 1.240 93 I HN 0.844 nan 8.210 nan 0.000 0.423 94 G N 3.375 112.160 108.800 -0.026 0.000 2.143 94 G HA2 -0.250 3.714 3.960 0.006 0.000 0.248 94 G HA3 -0.250 3.714 3.960 0.006 0.000 0.248 94 G C 0.363 175.290 174.900 0.044 0.000 0.991 94 G CA -0.100 45.008 45.100 0.013 0.000 0.689 94 G HN 0.798 nan 8.290 nan 0.000 0.522 95 H N 0.163 119.209 119.070 -0.040 0.000 2.972 95 H HA 0.147 4.706 4.556 0.006 0.000 0.343 95 H C 1.889 177.205 175.328 -0.021 0.000 1.054 95 H CA 0.831 56.857 56.048 -0.036 0.000 1.412 95 H CB 0.085 29.784 29.762 -0.105 0.000 1.385 95 H HN 0.483 nan 8.280 nan 0.000 0.600 96 F N 3.323 123.092 119.950 -0.302 0.000 2.250 96 F HA -0.113 4.417 4.527 0.006 0.000 0.301 96 F C 1.791 177.575 175.800 -0.026 0.000 1.077 96 F CA 1.114 59.027 58.000 -0.146 0.000 1.348 96 F CB -0.396 38.459 39.000 -0.241 0.000 1.040 96 F HN 0.533 nan 8.300 nan 0.000 0.509 97 E N 0.443 120.248 120.200 -0.658 0.000 2.150 97 E HA -0.123 4.230 4.350 0.006 0.000 0.193 97 E C 2.224 178.771 176.600 -0.088 0.000 0.985 97 E CA 0.971 57.073 56.400 -0.497 0.000 0.814 97 E CB -0.140 29.361 29.700 -0.332 0.000 0.752 97 E HN 0.482 nan 8.360 nan 0.000 0.466 98 R N 0.253 120.796 120.500 0.071 0.000 2.127 98 R HA 0.068 4.411 4.340 0.006 0.000 0.217 98 R C 2.219 178.590 176.300 0.119 0.000 1.074 98 R CA 0.507 56.750 56.100 0.238 0.000 0.991 98 R CB -0.021 30.380 30.300 0.167 0.000 0.895 98 R HN 0.083 nan 8.270 nan 0.000 0.450 99 R N 0.697 121.224 120.500 0.044 0.000 2.090 99 R HA -0.064 4.279 4.340 0.006 0.000 0.228 99 R C 2.263 178.558 176.300 -0.008 0.000 1.110 99 R CA 1.074 57.202 56.100 0.046 0.000 0.973 99 R CB -0.052 30.289 30.300 0.070 0.000 0.869 99 R HN 0.105 nan 8.270 nan 0.000 0.440 100 K N 0.001 120.326 120.400 -0.124 0.000 2.005 100 K HA -0.098 4.225 4.320 0.006 0.000 0.206 100 K C 1.748 178.143 176.600 -0.342 0.000 1.044 100 K CA 1.170 57.309 56.287 -0.245 0.000 0.942 100 K CB -0.039 32.209 32.500 -0.420 0.000 0.727 100 K HN 0.017 nan 8.250 nan 0.000 0.439 101 Y N -0.142 119.914 120.300 -0.407 0.000 2.220 101 Y HA 0.010 4.563 4.550 0.006 0.000 0.291 101 Y C 1.004 176.201 175.900 -1.173 0.000 1.129 101 Y CA 0.563 58.190 58.100 -0.789 0.000 1.161 101 Y CB -0.295 37.508 38.460 -1.094 0.000 0.997 101 Y HN -0.057 nan 8.280 nan 0.000 0.522 102 F N -1.585 118.238 119.950 -0.212 0.000 2.355 102 F HA 0.332 4.862 4.527 0.005 0.000 0.340 102 F C 0.694 176.124 175.800 -0.616 0.000 1.067 102 F CA -1.161 56.587 58.000 -0.420 0.000 1.116 102 F CB 0.104 39.013 39.000 -0.151 0.000 1.582 102 F HN -0.110 nan 8.300 nan 0.000 0.512 103 H N -0.342 118.846 119.070 0.196 0.000 2.551 103 H HA 0.232 4.792 4.556 0.006 0.000 0.238 103 H C -0.878 174.503 175.328 0.088 0.000 1.345 103 H CA -0.297 55.812 56.048 0.103 0.000 1.105 103 H CB -0.262 29.548 29.762 0.080 0.000 1.805 103 H HN 0.521 nan 8.280 nan 0.000 0.553 104 E N 1.809 122.095 120.200 0.144 0.000 2.344 104 E HA 0.162 4.516 4.350 0.006 0.000 0.270 104 E C 0.543 177.196 176.600 0.088 0.000 1.021 104 E CA 0.022 56.480 56.400 0.097 0.000 0.887 104 E CB 1.376 31.119 29.700 0.072 0.000 0.997 104 E HN 0.401 nan 8.360 nan 0.000 0.429 105 T N -0.996 113.599 114.554 0.068 0.000 2.919 105 T HA 0.172 4.525 4.350 0.006 0.000 0.282 105 T C 0.659 175.394 174.700 0.057 0.000 1.020 105 T CA -0.870 61.268 62.100 0.064 0.000 0.994 105 T CB 1.145 70.046 68.868 0.056 0.000 1.180 105 T HN 0.181 nan 8.240 nan 0.000 0.566 106 D N 0.292 120.731 120.400 0.066 0.000 2.218 106 D HA -0.064 4.580 4.640 0.006 0.000 0.204 106 D C 1.751 178.090 176.300 0.066 0.000 0.976 106 D CA 1.176 55.226 54.000 0.083 0.000 0.853 106 D CB 0.015 40.863 40.800 0.080 0.000 0.939 106 D HN 0.659 nan 8.370 nan 0.000 0.481 107 E N 0.672 120.896 120.200 0.039 0.000 2.107 107 E HA -0.105 4.248 4.350 0.006 0.000 0.191 107 E C 1.624 178.217 176.600 -0.011 0.000 0.982 107 E CA 0.751 57.161 56.400 0.017 0.000 0.809 107 E CB -0.009 29.698 29.700 0.012 0.000 0.756 107 E HN 0.192 nan 8.360 nan 0.000 0.459 108 D N 0.008 120.398 120.400 -0.017 0.000 2.117 108 D HA -0.110 4.533 4.640 0.006 0.000 0.197 108 D C 1.997 178.258 176.300 -0.065 0.000 0.987 108 D CA 0.763 54.726 54.000 -0.062 0.000 0.829 108 D CB -0.252 40.522 40.800 -0.043 0.000 0.961 108 D HN 0.021 nan 8.370 nan 0.000 0.460 109 V N 1.626 121.524 119.914 -0.026 0.000 2.287 109 V HA -0.292 3.832 4.120 0.006 0.000 0.248 109 V C 2.577 178.634 176.094 -0.061 0.000 1.053 109 V CA 2.251 64.522 62.300 -0.049 0.000 1.027 109 V CB -0.516 31.301 31.823 -0.010 0.000 0.646 109 V HN 0.213 nan 8.190 nan 0.000 0.447 110 R N 0.843 121.350 120.500 0.012 0.000 2.092 110 R HA -0.147 4.196 4.340 0.006 0.000 0.231 110 R C 1.926 178.213 176.300 -0.023 0.000 1.119 110 R CA 2.039 58.163 56.100 0.039 0.000 0.970 110 R CB -0.577 29.778 30.300 0.091 0.000 0.864 110 R HN 0.551 nan 8.270 nan 0.000 0.440 111 E N 0.673 120.838 120.200 -0.060 0.000 2.107 111 E HA -0.108 4.245 4.350 0.006 0.000 0.191 111 E C 1.798 178.324 176.600 -0.122 0.000 0.982 111 E CA 1.180 57.520 56.400 -0.099 0.000 0.809 111 E CB 0.061 29.670 29.700 -0.152 0.000 0.756 111 E HN 0.434 nan 8.360 nan 0.000 0.459 112 K N 0.706 121.028 120.400 -0.129 0.000 2.103 112 K HA -0.055 4.269 4.320 0.006 0.000 0.204 112 K C 2.217 178.756 176.600 -0.103 0.000 1.052 112 K CA 0.506 56.717 56.287 -0.127 0.000 0.945 112 K CB -0.024 32.401 32.500 -0.125 0.000 0.722 112 K HN 0.110 nan 8.250 nan 0.000 0.443 113 L N 1.637 122.796 121.223 -0.106 0.000 2.005 113 L HA -0.222 4.122 4.340 0.006 0.000 0.207 113 L C 2.466 179.297 176.870 -0.065 0.000 1.072 113 L CA 1.774 56.552 54.840 -0.102 0.000 0.744 113 L CB -0.606 41.373 42.059 -0.132 0.000 0.895 113 L HN 0.322 nan 8.230 nan 0.000 0.433 114 Q N -0.389 119.381 119.800 -0.050 0.000 2.152 114 Q HA -0.224 4.119 4.340 0.006 0.000 0.206 114 Q C 2.058 178.033 176.000 -0.041 0.000 0.985 114 Q CA 2.244 58.026 55.803 -0.036 0.000 0.863 114 Q CB -0.037 28.684 28.738 -0.028 0.000 0.904 114 Q HN 0.626 nan 8.270 nan 0.000 0.422 115 A N -0.284 122.503 122.820 -0.055 0.000 1.929 115 A HA -0.112 4.211 4.320 0.006 0.000 0.216 115 A C 2.212 179.770 177.584 -0.043 0.000 1.176 115 A CA 1.507 53.514 52.037 -0.051 0.000 0.628 115 A CB -0.444 18.514 19.000 -0.070 0.000 0.816 115 A HN 0.427 nan 8.150 nan 0.000 0.444 116 S N -0.091 115.580 115.700 -0.049 0.000 2.355 116 S HA -0.096 4.377 4.470 0.006 0.000 0.222 116 S C 1.763 176.341 174.600 -0.038 0.000 1.031 116 S CA 1.413 59.588 58.200 -0.041 0.000 0.993 116 S CB -0.390 62.785 63.200 -0.041 0.000 0.859 116 S HN 0.341 nan 8.310 nan 0.000 0.453 117 L N 2.007 123.206 121.223 -0.041 0.000 2.046 117 L HA -0.000 4.343 4.340 0.006 0.000 0.208 117 L C 2.309 179.162 176.870 -0.029 0.000 1.077 117 L CA 1.604 56.421 54.840 -0.038 0.000 0.747 117 L CB -0.703 41.331 42.059 -0.042 0.000 0.896 117 L HN 0.242 nan 8.230 nan 0.000 0.432 118 K N -0.617 119.767 120.400 -0.025 0.000 2.280 118 K HA -0.141 4.183 4.320 0.006 0.000 0.202 118 K C 1.026 177.617 176.600 -0.015 0.000 1.047 118 K CA 1.138 57.415 56.287 -0.017 0.000 0.942 118 K CB 0.030 32.522 32.500 -0.015 0.000 0.739 118 K HN 0.386 nan 8.250 nan 0.000 0.457 119 N N 1.111 119.799 118.700 -0.020 0.000 2.214 119 N HA 0.039 4.783 4.740 0.006 0.000 0.214 119 N C -0.885 174.610 175.510 -0.024 0.000 1.132 119 N CA 0.058 53.097 53.050 -0.019 0.000 0.856 119 N CB 0.341 38.816 38.487 -0.019 0.000 1.020 119 N HN 0.236 nan 8.380 nan 0.000 0.509 120 N N 0.797 119.481 118.700 -0.027 0.000 2.740 120 N HA -0.167 4.576 4.740 0.006 0.000 0.248 120 N C -0.995 174.487 175.510 -0.047 0.000 1.062 120 N CA 0.289 53.320 53.050 -0.032 0.000 0.704 120 N CB -0.945 37.527 38.487 -0.025 0.000 0.968 120 N HN 0.272 nan 8.380 nan 0.000 0.547 121 L N 0.479 121.673 121.223 -0.049 0.000 2.334 121 L HA 0.433 4.777 4.340 0.006 0.000 0.272 121 L C 0.562 177.391 176.870 -0.069 0.000 1.020 121 L CA -0.697 54.105 54.840 -0.064 0.000 0.812 121 L CB 1.529 43.563 42.059 -0.041 0.000 1.264 121 L HN -0.032 nan 8.230 nan 0.000 0.439 122 K N 1.477 121.810 120.400 -0.113 0.000 2.143 122 K HA 0.672 4.996 4.320 0.006 0.000 0.272 122 K C -0.696 175.955 176.600 0.086 0.000 1.001 122 K CA -0.461 55.791 56.287 -0.060 0.000 0.915 122 K CB 1.875 34.236 32.500 -0.232 0.000 1.047 122 K HN 0.630 nan 8.250 nan 0.000 0.458 123 A N 2.159 125.033 122.820 0.090 0.000 2.365 123 A HA 0.516 4.839 4.320 0.006 0.000 0.318 123 A C -0.880 176.738 177.584 0.056 0.000 1.091 123 A CA -0.725 51.358 52.037 0.075 0.000 0.763 123 A CB 1.342 20.326 19.000 -0.026 0.000 1.248 123 A HN 0.423 nan 8.150 nan 0.000 0.442 124 V N 3.258 123.196 119.914 0.041 0.000 2.313 124 V HA 0.343 4.467 4.120 0.006 0.000 0.278 124 V C -0.413 175.623 176.094 -0.097 0.000 1.017 124 V CA -0.377 61.895 62.300 -0.047 0.000 0.823 124 V CB 1.113 32.914 31.823 -0.035 0.000 1.010 124 V HN 0.634 nan 8.190 nan 0.000 0.443 125 V N 4.336 124.179 119.914 -0.118 0.000 2.394 125 V HA 0.405 4.528 4.120 0.006 0.000 0.282 125 V C 0.190 176.247 176.094 -0.062 0.000 1.031 125 V CA -0.467 61.739 62.300 -0.157 0.000 0.881 125 V CB 1.408 32.990 31.823 -0.401 0.000 0.982 125 V HN 0.905 nan 8.190 nan 0.000 0.451 126 C N 5.607 124.872 119.300 -0.060 0.000 2.365 126 C HA 0.966 5.430 4.460 0.006 0.000 0.349 126 C C -0.158 174.887 174.990 0.091 0.000 1.191 126 C CA -0.682 58.271 59.018 -0.110 0.000 2.114 126 C CB 0.299 27.951 27.740 -0.146 0.000 2.367 126 C HN 0.912 nan 8.230 nan 0.000 0.530 127 F N -0.856 119.106 119.950 0.021 0.000 2.817 127 F HA 0.901 5.431 4.527 0.004 0.000 0.317 127 F C -0.218 175.609 175.800 0.044 0.000 1.168 127 F CA -0.234 57.809 58.000 0.071 0.000 0.911 127 F CB 0.996 40.096 39.000 0.167 0.000 1.337 127 F HN 1.077 nan 8.300 nan 0.000 0.464 128 G N 0.264 109.269 108.800 0.342 0.000 2.339 128 G HA2 0.456 4.419 3.960 0.006 0.000 0.302 128 G HA3 0.456 4.419 3.960 0.006 0.000 0.302 128 G C -2.477 172.543 174.900 0.200 0.000 1.425 128 G CA -0.537 44.685 45.100 0.202 0.000 0.899 128 G HN 1.091 nan 8.290 nan 0.000 0.619 129 E N -0.173 120.177 120.200 0.250 0.000 2.235 129 E HA 0.741 5.094 4.350 0.006 0.000 0.265 129 E C 0.351 177.070 176.600 0.199 0.000 0.940 129 E CA -0.143 56.385 56.400 0.213 0.000 0.819 129 E CB 1.758 31.595 29.700 0.229 0.000 1.206 129 E HN 0.979 nan 8.360 nan 0.000 0.409 130 S N 1.710 117.491 115.700 0.136 0.000 2.681 130 S HA 0.160 4.633 4.470 0.006 0.000 0.270 130 S C 1.207 175.912 174.600 0.176 0.000 1.209 130 S CA -0.608 57.665 58.200 0.121 0.000 0.988 130 S CB 0.762 63.999 63.200 0.062 0.000 1.006 130 S HN 0.547 nan 8.310 nan 0.000 0.558 131 L N 0.839 122.166 121.223 0.173 0.000 2.046 131 L HA -0.024 4.319 4.340 0.006 0.000 0.208 131 L C 2.594 179.506 176.870 0.071 0.000 1.077 131 L CA 2.162 57.101 54.840 0.164 0.000 0.747 131 L CB -1.124 41.023 42.059 0.147 0.000 0.896 131 L HN 0.997 nan 8.230 nan 0.000 0.432 132 E N -1.011 119.223 120.200 0.056 0.000 2.110 132 E HA -0.274 4.080 4.350 0.006 0.000 0.193 132 E C 2.051 178.663 176.600 0.021 0.000 0.988 132 E CA 1.425 57.844 56.400 0.031 0.000 0.804 132 E CB -0.039 29.678 29.700 0.029 0.000 0.745 132 E HN 0.696 nan 8.360 nan 0.000 0.458 133 Q N -0.229 119.591 119.800 0.033 0.000 2.172 133 Q HA -0.106 4.237 4.340 0.006 0.000 0.200 133 Q C 2.231 178.229 176.000 -0.003 0.000 0.964 133 Q CA 0.923 56.740 55.803 0.024 0.000 0.855 133 Q CB -0.013 28.754 28.738 0.048 0.000 0.918 133 Q HN 0.126 nan 8.270 nan 0.000 0.444 134 R N 1.355 121.842 120.500 -0.021 0.000 2.057 134 R HA -0.150 4.193 4.340 0.006 0.000 0.229 134 R C 2.135 178.370 176.300 -0.108 0.000 1.136 134 R CA 1.611 57.643 56.100 -0.113 0.000 0.952 134 R CB -0.022 30.120 30.300 -0.264 0.000 0.848 134 R HN 0.327 nan 8.270 nan 0.000 0.430 135 E N -0.196 119.961 120.200 -0.072 0.000 2.267 135 E HA -0.213 4.140 4.350 0.006 0.000 0.197 135 E C 0.916 177.490 176.600 -0.042 0.000 0.998 135 E CA 0.909 57.275 56.400 -0.056 0.000 0.830 135 E CB 0.025 29.710 29.700 -0.026 0.000 0.751 135 E HN 0.304 nan 8.360 nan 0.000 0.491 136 Q N 0.689 120.470 119.800 -0.033 0.000 2.204 136 Q HA 0.113 4.457 4.340 0.006 0.000 0.209 136 Q C -0.442 175.540 176.000 -0.029 0.000 0.861 136 Q CA -0.133 55.655 55.803 -0.024 0.000 0.971 136 Q CB 0.332 29.063 28.738 -0.012 0.000 1.095 136 Q HN 0.304 nan 8.270 nan 0.000 0.486 137 N N 0.925 119.598 118.700 -0.045 0.000 2.738 137 N HA -0.185 4.559 4.740 0.006 0.000 0.249 137 N C -0.257 175.234 175.510 -0.033 0.000 1.047 137 N CA 0.740 53.761 53.050 -0.047 0.000 0.707 137 N CB -0.980 37.482 38.487 -0.041 0.000 0.937 137 N HN 0.297 nan 8.380 nan 0.000 0.545 138 K N -1.090 119.295 120.400 -0.025 0.000 2.438 138 K HA 0.097 4.420 4.320 0.006 0.000 0.205 138 K C 1.784 178.387 176.600 0.005 0.000 1.033 138 K CA 0.571 56.853 56.287 -0.008 0.000 1.089 138 K CB 0.472 32.973 32.500 0.001 0.000 0.857 138 K HN 0.422 nan 8.250 nan 0.000 0.522 139 T N -0.252 114.302 114.554 -0.001 0.000 2.635 139 T HA -0.215 4.138 4.350 0.006 0.000 0.267 139 T C 1.824 176.549 174.700 0.040 0.000 1.040 139 T CA 1.355 63.477 62.100 0.036 0.000 1.156 139 T CB -0.353 68.525 68.868 0.018 0.000 0.863 139 T HN 0.171 nan 8.240 nan 0.000 0.430 140 I N 1.303 121.877 120.570 0.007 0.000 2.286 140 I HA -0.091 4.082 4.170 0.006 0.000 0.248 140 I C 2.945 179.057 176.117 -0.009 0.000 1.115 140 I CA 1.833 63.130 61.300 -0.004 0.000 1.392 140 I CB -0.510 37.479 38.000 -0.019 0.000 1.065 140 I HN 0.486 nan 8.210 nan 0.000 0.418 141 E N 1.004 121.200 120.200 -0.007 0.000 2.077 141 E HA -0.179 4.175 4.350 0.006 0.000 0.193 141 E C 2.297 178.892 176.600 -0.007 0.000 0.989 141 E CA 1.347 57.739 56.400 -0.013 0.000 0.800 141 E CB 0.211 29.906 29.700 -0.009 0.000 0.746 141 E HN 0.278 nan 8.360 nan 0.000 0.452 142 V N 1.588 121.512 119.914 0.017 0.000 2.270 142 V HA -0.253 3.871 4.120 0.006 0.000 0.245 142 V C 2.440 178.552 176.094 0.029 0.000 1.043 142 V CA 1.245 63.567 62.300 0.038 0.000 1.014 142 V CB -0.399 31.471 31.823 0.078 0.000 0.645 142 V HN 0.362 nan 8.190 nan 0.000 0.447 143 I N 0.405 121.003 120.570 0.047 0.000 2.226 143 I HA -0.215 3.958 4.170 0.006 0.000 0.245 143 I C 2.560 178.587 176.117 -0.151 0.000 1.100 143 I CA 1.938 63.238 61.300 0.001 0.000 1.374 143 I CB -1.844 36.202 38.000 0.077 0.000 1.057 143 I HN 0.338 nan 8.210 nan 0.000 0.413 144 T N 1.011 115.502 114.554 -0.105 0.000 2.720 144 T HA -0.196 4.157 4.350 0.006 0.000 0.268 144 T C 2.047 176.651 174.700 -0.159 0.000 1.037 144 T CA 1.357 63.375 62.100 -0.136 0.000 1.144 144 T CB -0.101 68.715 68.868 -0.087 0.000 0.864 144 T HN 0.182 nan 8.240 nan 0.000 0.444 145 K N 1.216 121.551 120.400 -0.108 0.000 2.026 145 K HA -0.096 4.228 4.320 0.006 0.000 0.208 145 K C 2.306 178.830 176.600 -0.127 0.000 1.048 145 K CA 1.509 57.740 56.287 -0.093 0.000 0.929 145 K CB -0.296 32.179 32.500 -0.043 0.000 0.713 145 K HN 0.459 nan 8.250 nan 0.000 0.439 146 Q N -0.038 119.682 119.800 -0.134 0.000 2.079 146 Q HA -0.093 4.250 4.340 0.006 0.000 0.200 146 Q C 2.157 177.951 176.000 -0.342 0.000 0.974 146 Q CA 1.416 57.141 55.803 -0.130 0.000 0.840 146 Q CB 0.052 28.765 28.738 -0.041 0.000 0.898 146 Q HN 0.083 nan 8.270 nan 0.000 0.430 147 V N 1.136 120.688 119.914 -0.604 0.000 2.379 147 V HA -0.189 3.934 4.120 0.006 0.000 0.245 147 V C 2.040 177.604 176.094 -0.883 0.000 1.044 147 V CA 1.336 63.063 62.300 -0.956 0.000 1.036 147 V CB -0.359 31.038 31.823 -0.710 0.000 0.664 147 V HN 0.220 nan 8.190 nan 0.000 0.453 148 K N 0.452 120.565 120.400 -0.477 0.000 2.360 148 K HA -0.066 4.258 4.320 0.006 0.000 0.201 148 K C 2.140 178.576 176.600 -0.274 0.000 1.046 148 K CA 1.291 57.386 56.287 -0.320 0.000 0.940 148 K CB -0.522 31.863 32.500 -0.191 0.000 0.748 148 K HN 0.500 nan 8.250 nan 0.000 0.465 149 A N 0.567 123.222 122.820 -0.275 0.000 1.969 149 A HA -0.116 4.207 4.320 0.006 0.000 0.218 149 A C 1.636 179.217 177.584 -0.006 0.000 1.169 149 A CA 1.326 53.310 52.037 -0.088 0.000 0.635 149 A CB -0.338 18.683 19.000 0.036 0.000 0.810 149 A HN 0.417 nan 8.150 nan 0.000 0.445 150 F N -4.562 115.355 119.950 -0.054 0.000 2.831 150 F HA 0.360 4.890 4.527 0.004 0.000 0.334 150 F C 1.289 177.062 175.800 -0.045 0.000 1.071 150 F CA 0.036 58.008 58.000 -0.045 0.000 1.172 150 F CB -0.207 38.769 39.000 -0.040 0.000 1.054 150 F HN -0.110 nan 8.300 nan 0.000 0.572 151 V N 3.228 122.882 119.914 -0.433 0.000 2.439 151 V HA -0.318 3.806 4.120 0.006 0.000 0.253 151 V C 2.197 178.279 176.094 -0.020 0.000 1.074 151 V CA 2.900 65.079 62.300 -0.203 0.000 1.076 151 V CB -0.598 31.050 31.823 -0.292 0.000 0.664 151 V HN 0.659 nan 8.190 nan 0.000 0.461 152 D N -1.095 119.291 120.400 -0.023 0.000 2.348 152 D HA -0.148 4.496 4.640 0.006 0.000 0.216 152 D C 1.820 178.135 176.300 0.026 0.000 0.970 152 D CA 0.824 54.833 54.000 0.014 0.000 0.889 152 D CB -0.150 40.650 40.800 0.001 0.000 0.912 152 D HN 0.514 nan 8.370 nan 0.000 0.524 153 L N 0.347 121.590 121.223 0.033 0.000 2.446 153 L HA 0.167 4.510 4.340 0.006 0.000 0.219 153 L C 1.173 178.025 176.870 -0.031 0.000 1.116 153 L CA -0.024 54.827 54.840 0.018 0.000 0.844 153 L CB -0.049 42.035 42.059 0.041 0.000 0.970 153 L HN -0.113 nan 8.230 nan 0.000 0.457 154 I N 1.838 122.361 120.570 -0.079 0.000 2.664 154 I HA -0.102 4.071 4.170 0.006 0.000 0.284 154 I C 0.830 176.769 176.117 -0.296 0.000 1.154 154 I CA -0.083 61.041 61.300 -0.293 0.000 1.402 154 I CB 0.475 38.118 38.000 -0.595 0.000 1.395 154 I HN 0.210 nan 8.210 nan 0.000 0.545 155 D N 4.187 124.457 120.400 -0.218 0.000 2.490 155 D HA -0.048 4.595 4.640 0.006 0.000 0.244 155 D C 0.613 176.892 176.300 -0.034 0.000 0.979 155 D CA 0.418 54.375 54.000 -0.070 0.000 0.924 155 D CB -0.036 40.750 40.800 -0.024 0.000 1.075 155 D HN 0.341 nan 8.370 nan 0.000 0.488 156 N N -0.103 118.535 118.700 -0.104 0.000 2.476 156 N HA 0.114 4.858 4.740 0.006 0.000 0.257 156 N C -0.774 174.695 175.510 -0.068 0.000 0.970 156 N CA -0.570 52.486 53.050 0.012 0.000 0.938 156 N CB 0.629 39.127 38.487 0.019 0.000 1.144 156 N HN -0.121 nan 8.380 nan 0.000 0.500 157 F N 0.968 120.944 119.950 0.043 0.000 2.722 157 F HA 0.044 4.575 4.527 0.006 0.000 0.298 157 F C 1.389 177.223 175.800 0.057 0.000 1.175 157 F CA 0.273 58.303 58.000 0.051 0.000 1.462 157 F CB 0.229 39.256 39.000 0.046 0.000 1.111 157 F HN 0.409 nan 8.300 nan 0.000 0.592 158 D N -0.996 119.498 120.400 0.157 0.000 2.366 158 D HA 0.005 4.648 4.640 0.006 0.000 0.205 158 D C 1.326 177.689 176.300 0.105 0.000 1.022 158 D CA 0.589 54.670 54.000 0.134 0.000 0.868 158 D CB -0.226 40.647 40.800 0.122 0.000 0.953 158 D HN 0.330 nan 8.370 nan 0.000 0.514 159 N N -0.529 118.201 118.700 0.051 0.000 2.353 159 N HA 0.057 4.801 4.740 0.006 0.000 0.185 159 N C -0.434 175.086 175.510 0.017 0.000 1.098 159 N CA 0.052 53.121 53.050 0.032 0.000 0.872 159 N CB 1.439 39.921 38.487 -0.008 0.000 0.970 159 N HN -0.135 nan 8.380 nan 0.000 0.467 160 V N 1.856 121.762 119.914 -0.014 0.000 2.487 160 V HA 0.400 4.523 4.120 0.006 0.000 0.298 160 V C -0.702 175.386 176.094 -0.010 0.000 1.028 160 V CA -0.754 61.530 62.300 -0.027 0.000 0.860 160 V CB 1.720 33.497 31.823 -0.077 0.000 0.991 160 V HN -0.013 nan 8.190 nan 0.000 0.427 161 I N 5.592 126.131 120.570 -0.052 0.000 2.404 161 I HA 0.464 4.638 4.170 0.006 0.000 0.293 161 I C -0.118 175.960 176.117 -0.065 0.000 0.992 161 I CA -0.062 61.163 61.300 -0.125 0.000 1.149 161 I CB 1.588 39.335 38.000 -0.422 0.000 1.315 161 I HN 0.376 nan 8.210 nan 0.000 0.446 162 L N 6.111 127.340 121.223 0.011 0.000 2.379 162 L HA 0.752 5.096 4.340 0.006 0.000 0.269 162 L C -0.685 176.140 176.870 -0.075 0.000 1.084 162 L CA -0.984 53.908 54.840 0.087 0.000 0.802 162 L CB 1.389 43.622 42.059 0.290 0.000 1.175 162 L HN 0.232 nan 8.230 nan 0.000 0.448 163 V N 1.376 121.155 119.914 -0.225 0.000 2.612 163 V HA 0.204 4.328 4.120 0.006 0.000 0.301 163 V C -1.266 174.461 176.094 -0.611 0.000 1.059 163 V CA -0.658 61.460 62.300 -0.302 0.000 0.886 163 V CB 1.782 33.480 31.823 -0.208 0.000 1.007 163 V HN 0.501 nan 8.190 nan 0.000 0.426 164 Y N 3.811 123.746 120.300 -0.608 0.000 2.367 164 Y HA 0.535 5.088 4.550 0.006 0.000 0.342 164 Y C 0.258 175.927 175.900 -0.386 0.000 0.979 164 Y CA -0.558 57.176 58.100 -0.610 0.000 1.161 164 Y CB 1.102 39.350 38.460 -0.353 0.000 1.155 164 Y HN 0.709 nan 8.280 nan 0.000 0.503 165 E N 8.951 128.637 120.200 -0.857 0.000 2.073 165 E HA 0.217 4.571 4.350 0.006 0.000 0.269 165 E C -2.540 173.433 176.600 -1.045 0.000 0.917 165 E CA -2.304 53.585 56.400 -0.852 0.000 0.757 165 E CB 0.947 30.286 29.700 -0.602 0.000 1.111 165 E HN 0.474 nan 8.360 nan 0.000 0.410 166 P HA 0.024 nan 4.420 nan 0.000 0.256 166 P C 0.640 177.391 177.300 -0.915 0.000 1.688 166 P CA 0.100 62.623 63.100 -0.960 0.000 1.162 166 P CB 0.154 31.336 31.700 -0.864 0.000 1.870 167 L N 1.796 122.663 121.223 -0.594 0.000 2.079 167 L HA -0.135 4.208 4.340 0.006 0.000 0.210 167 L C 2.567 179.242 176.870 -0.325 0.000 1.081 167 L CA 1.476 56.014 54.840 -0.502 0.000 0.752 167 L CB -1.102 40.770 42.059 -0.311 0.000 0.896 167 L HN 0.401 nan 8.230 nan 0.000 0.433 168 W N 0.408 121.618 121.300 -0.149 0.000 2.387 168 W HA -0.073 4.589 4.660 0.003 0.000 0.272 168 W C 1.841 178.319 176.519 -0.068 0.000 1.224 168 W CA 0.834 58.133 57.345 -0.076 0.000 1.210 168 W CB -0.771 28.676 29.460 -0.022 0.000 1.125 168 W HN 0.153 nan 8.180 nan 0.000 0.572 169 A N 0.964 123.336 122.820 -0.746 0.000 2.035 169 A HA 0.220 4.544 4.320 0.006 0.000 0.208 169 A C 1.134 178.485 177.584 -0.388 0.000 1.206 169 A CA -0.162 51.486 52.037 -0.648 0.000 0.773 169 A CB -0.573 17.727 19.000 -1.167 0.000 0.878 169 A HN 0.134 nan 8.150 nan 0.000 0.469 170 I N 1.006 121.305 120.570 -0.451 0.000 2.578 170 I HA 0.275 4.448 4.170 0.006 0.000 0.286 170 I C 1.577 177.581 176.117 -0.189 0.000 1.126 170 I CA 0.975 62.073 61.300 -0.337 0.000 1.380 170 I CB 0.047 37.736 38.000 -0.519 0.000 1.408 170 I HN 0.493 nan 8.210 nan 0.000 0.532 171 G N 4.387 113.126 108.800 -0.102 0.000 2.245 171 G HA2 -0.383 3.581 3.960 0.006 0.000 0.264 171 G HA3 -0.383 3.581 3.960 0.006 0.000 0.264 171 G C 1.008 175.893 174.900 -0.024 0.000 0.985 171 G CA 0.833 45.911 45.100 -0.036 0.000 0.625 171 G HN 0.679 nan 8.290 nan 0.000 0.536 172 T N -1.438 113.093 114.554 -0.037 0.000 3.118 172 T HA 0.399 4.752 4.350 0.006 0.000 0.260 172 T C 2.333 177.042 174.700 0.015 0.000 1.139 172 T CA 1.518 63.619 62.100 0.002 0.000 1.085 172 T CB -0.003 68.882 68.868 0.028 0.000 0.934 172 T HN 2.287 nan 8.240 nan 0.000 0.518 173 G N 0.815 109.615 108.800 -0.000 0.000 2.149 173 G HA2 -0.234 3.729 3.960 0.006 0.000 0.235 173 G HA3 -0.234 3.729 3.960 0.006 0.000 0.235 173 G C -0.195 174.720 174.900 0.025 0.000 1.018 173 G CA 0.315 45.422 45.100 0.011 0.000 0.728 173 G HN 0.809 nan 8.290 nan 0.000 0.508 174 K N -0.465 119.949 120.400 0.022 0.000 2.295 174 K HA 0.741 5.065 4.320 0.006 0.000 0.239 174 K C -0.639 175.968 176.600 0.013 0.000 0.991 174 K CA -0.511 55.816 56.287 0.067 0.000 0.845 174 K CB 1.458 34.059 32.500 0.168 0.000 1.197 174 K HN 0.036 nan 8.250 nan 0.000 0.441 175 T N 1.024 115.617 114.554 0.065 0.000 2.841 175 T HA 0.469 4.823 4.350 0.006 0.000 0.285 175 T C -1.199 173.564 174.700 0.105 0.000 0.991 175 T CA -0.626 61.491 62.100 0.028 0.000 0.966 175 T CB 1.529 70.420 68.868 0.037 0.000 0.962 175 T HN 0.614 nan 8.240 nan 0.000 0.438 176 A N 3.174 126.006 122.820 0.021 0.000 2.276 176 A HA 0.625 4.948 4.320 0.006 0.000 0.300 176 A C 0.867 178.536 177.584 0.142 0.000 1.235 176 A CA -0.663 51.491 52.037 0.195 0.000 0.867 176 A CB -0.096 18.935 19.000 0.053 0.000 1.137 176 A HN 0.847 nan 8.150 nan 0.000 0.527 177 T N 1.132 115.784 114.554 0.162 0.000 2.882 177 T HA 0.411 4.764 4.350 0.006 0.000 0.287 177 T C -1.850 172.848 174.700 -0.003 0.000 1.014 177 T CA -1.451 60.684 62.100 0.057 0.000 1.049 177 T CB 0.842 69.745 68.868 0.059 0.000 1.001 177 T HN 0.289 nan 8.240 nan 0.000 0.525 178 P HA -0.088 nan 4.420 nan 0.000 0.216 178 P C 1.253 178.502 177.300 -0.085 0.000 1.150 178 P CA 1.089 64.105 63.100 -0.141 0.000 0.843 178 P CB 0.064 31.694 31.700 -0.117 0.000 0.787 179 E N -0.538 119.643 120.200 -0.032 0.000 2.077 179 E HA -0.187 4.167 4.350 0.006 0.000 0.193 179 E C 2.183 178.794 176.600 0.018 0.000 0.989 179 E CA 1.188 57.581 56.400 -0.012 0.000 0.800 179 E CB -0.740 28.960 29.700 -0.001 0.000 0.746 179 E HN 0.385 nan 8.360 nan 0.000 0.452 180 Q N -0.288 119.550 119.800 0.064 0.000 2.119 180 Q HA -0.059 4.284 4.340 0.006 0.000 0.201 180 Q C 2.158 178.259 176.000 0.169 0.000 0.972 180 Q CA 1.267 57.142 55.803 0.121 0.000 0.847 180 Q CB -0.130 28.736 28.738 0.214 0.000 0.903 180 Q HN 0.309 nan 8.270 nan 0.000 0.433 181 A N 0.776 123.690 122.820 0.158 0.000 1.873 181 A HA -0.252 4.071 4.320 0.006 0.000 0.215 181 A C 2.042 179.645 177.584 0.032 0.000 1.186 181 A CA 1.599 53.751 52.037 0.192 0.000 0.616 181 A CB -0.553 18.460 19.000 0.021 0.000 0.823 181 A HN 0.278 nan 8.150 nan 0.000 0.442 182 Q N 0.299 120.054 119.800 -0.075 0.000 2.135 182 Q HA -0.124 4.219 4.340 0.006 0.000 0.204 182 Q C 1.749 177.756 176.000 0.012 0.000 0.981 182 Q CA 1.901 57.655 55.803 -0.081 0.000 0.856 182 Q CB -0.668 28.027 28.738 -0.072 0.000 0.902 182 Q HN 0.650 nan 8.270 nan 0.000 0.425 183 L N -0.831 120.404 121.223 0.020 0.000 2.083 183 L HA -0.153 4.191 4.340 0.006 0.000 0.209 183 L C 2.274 179.154 176.870 0.016 0.000 1.083 183 L CA 0.983 55.833 54.840 0.017 0.000 0.752 183 L CB -0.444 41.620 42.059 0.008 0.000 0.899 183 L HN 0.140 nan 8.230 nan 0.000 0.433 184 V N -1.115 118.803 119.914 0.008 0.000 2.323 184 V HA -0.279 3.845 4.120 0.006 0.000 0.244 184 V C 2.362 178.440 176.094 -0.027 0.000 1.041 184 V CA 1.571 63.814 62.300 -0.094 0.000 1.025 184 V CB -0.840 30.739 31.823 -0.407 0.000 0.656 184 V HN 0.467 nan 8.190 nan 0.000 0.451 185 H N 0.155 119.164 119.070 -0.101 0.000 2.387 185 H HA -0.202 4.359 4.556 0.007 0.000 0.299 185 H C 2.446 177.777 175.328 0.004 0.000 1.099 185 H CA 1.865 57.903 56.048 -0.018 0.000 1.315 185 H CB 0.165 29.943 29.762 0.027 0.000 1.380 185 H HN 0.363 nan 8.280 nan 0.000 0.513 186 K N 0.888 121.363 120.400 0.125 0.000 2.097 186 K HA -0.174 4.150 4.320 0.006 0.000 0.206 186 K C 2.084 178.705 176.600 0.035 0.000 1.049 186 K CA 1.348 57.674 56.287 0.066 0.000 0.933 186 K CB 0.205 32.729 32.500 0.040 0.000 0.717 186 K HN 0.049 nan 8.250 nan 0.000 0.442 187 E N 0.831 121.042 120.200 0.018 0.000 2.072 187 E HA -0.089 4.264 4.350 0.006 0.000 0.191 187 E C 1.750 178.349 176.600 -0.003 0.000 0.985 187 E CA 1.052 57.450 56.400 -0.002 0.000 0.801 187 E CB -0.041 29.648 29.700 -0.017 0.000 0.750 187 E HN 0.334 nan 8.360 nan 0.000 0.452 188 I N -0.089 120.486 120.570 0.008 0.000 2.226 188 I HA -0.257 3.916 4.170 0.006 0.000 0.245 188 I C 2.594 178.728 176.117 0.029 0.000 1.100 188 I CA 1.105 62.419 61.300 0.024 0.000 1.374 188 I CB -0.241 37.806 38.000 0.078 0.000 1.057 188 I HN 0.040 nan 8.210 nan 0.000 0.413 189 R N 1.181 121.706 120.500 0.042 0.000 2.120 189 R HA -0.207 4.137 4.340 0.006 0.000 0.234 189 R C 2.325 178.634 176.300 0.014 0.000 1.123 189 R CA 1.431 57.556 56.100 0.041 0.000 0.975 189 R CB -0.076 30.255 30.300 0.053 0.000 0.866 189 R HN 0.245 nan 8.270 nan 0.000 0.446 190 K N 0.435 120.838 120.400 0.005 0.000 2.097 190 K HA -0.090 4.233 4.320 0.006 0.000 0.205 190 K C 1.902 178.489 176.600 -0.021 0.000 1.050 190 K CA 1.224 57.505 56.287 -0.009 0.000 0.938 190 K CB 0.001 32.495 32.500 -0.010 0.000 0.718 190 K HN 0.171 nan 8.250 nan 0.000 0.442 191 I N 0.686 121.239 120.570 -0.027 0.000 2.315 191 I HA -0.239 3.935 4.170 0.006 0.000 0.248 191 I C 2.114 178.206 176.117 -0.041 0.000 1.117 191 I CA 0.740 62.013 61.300 -0.046 0.000 1.404 191 I CB -0.097 37.858 38.000 -0.074 0.000 1.071 191 I HN -0.026 nan 8.210 nan 0.000 0.419 192 V N 1.084 120.986 119.914 -0.020 0.000 2.427 192 V HA -0.289 3.834 4.120 0.006 0.000 0.248 192 V C 2.533 178.611 176.094 -0.027 0.000 1.051 192 V CA 1.882 64.185 62.300 0.005 0.000 1.048 192 V CB -0.683 31.176 31.823 0.061 0.000 0.666 192 V HN 0.420 nan 8.190 nan 0.000 0.456 193 K N 0.084 120.462 120.400 -0.037 0.000 2.002 193 K HA -0.230 4.093 4.320 0.006 0.000 0.209 193 K C 1.853 178.424 176.600 -0.048 0.000 1.048 193 K CA 2.018 58.273 56.287 -0.054 0.000 0.930 193 K CB -0.253 32.222 32.500 -0.041 0.000 0.714 193 K HN 0.391 nan 8.250 nan 0.000 0.438 194 D N -0.182 120.195 120.400 -0.038 0.000 2.219 194 D HA -0.114 4.530 4.640 0.006 0.000 0.205 194 D C 1.862 178.141 176.300 -0.035 0.000 0.970 194 D CA 1.778 55.757 54.000 -0.035 0.000 0.851 194 D CB -0.039 40.741 40.800 -0.033 0.000 0.943 194 D HN 0.533 nan 8.370 nan 0.000 0.488 195 T N -3.086 111.447 114.554 -0.035 0.000 3.031 195 T HA 0.020 4.373 4.350 0.006 0.000 0.254 195 T C 2.186 176.879 174.700 -0.012 0.000 1.060 195 T CA 0.363 62.447 62.100 -0.027 0.000 1.135 195 T CB -0.287 68.559 68.868 -0.037 0.000 0.896 195 T HN 0.120 nan 8.240 nan 0.000 0.472 196 C N 0.521 119.811 119.300 -0.018 0.000 2.378 196 C HA 0.760 5.223 4.460 0.006 0.000 0.389 196 C C 1.404 176.339 174.990 -0.092 0.000 1.394 196 C CA 0.167 59.170 59.018 -0.024 0.000 2.275 196 C CB -0.013 27.732 27.740 0.009 0.000 2.567 196 C HN 0.965 nan 8.230 nan 0.000 0.556 197 G N 0.005 108.729 108.800 -0.126 0.000 2.350 197 G HA2 0.161 4.125 3.960 0.006 0.000 0.305 197 G HA3 0.161 4.125 3.960 0.006 0.000 0.305 197 G C -0.333 174.480 174.900 -0.145 0.000 1.479 197 G CA -0.335 44.689 45.100 -0.127 0.000 0.949 197 G HN 0.183 nan 8.290 nan 0.000 0.651 198 E N -0.000 120.137 120.200 -0.104 0.000 2.047 198 E HA -0.134 4.220 4.350 0.006 0.000 0.191 198 E C 2.196 178.731 176.600 -0.109 0.000 0.987 198 E CA 1.495 57.842 56.400 -0.088 0.000 0.799 198 E CB -0.023 29.642 29.700 -0.058 0.000 0.752 198 E HN 0.412 nan 8.360 nan 0.000 0.449 199 K N 0.940 121.268 120.400 -0.120 0.000 2.057 199 K HA -0.177 4.146 4.320 0.006 0.000 0.207 199 K C 2.128 178.610 176.600 -0.196 0.000 1.049 199 K CA 1.208 57.423 56.287 -0.119 0.000 0.931 199 K CB -0.170 32.271 32.500 -0.098 0.000 0.714 199 K HN -0.020 nan 8.250 nan 0.000 0.440 200 Q N 0.138 119.721 119.800 -0.362 0.000 2.046 200 Q HA 0.005 4.348 4.340 0.006 0.000 0.200 200 Q C 2.148 177.876 176.000 -0.452 0.000 0.975 200 Q CA 1.795 57.142 55.803 -0.759 0.000 0.836 200 Q CB -0.509 27.415 28.738 -1.357 0.000 0.896 200 Q HN 0.386 nan 8.270 nan 0.000 0.428 201 A N 0.475 123.141 122.820 -0.257 0.000 1.972 201 A HA -0.210 4.114 4.320 0.006 0.000 0.219 201 A C 1.669 179.236 177.584 -0.028 0.000 1.169 201 A CA 1.701 53.684 52.037 -0.090 0.000 0.635 201 A CB -0.673 18.290 19.000 -0.063 0.000 0.810 201 A HN 0.488 nan 8.150 nan 0.000 0.446 202 N N -0.349 118.322 118.700 -0.047 0.000 2.270 202 N HA -0.149 4.594 4.740 0.006 0.000 0.181 202 N C 1.913 177.438 175.510 0.024 0.000 1.016 202 N CA 1.206 54.252 53.050 -0.007 0.000 0.870 202 N CB -0.103 38.373 38.487 -0.018 0.000 0.979 202 N HN 0.823 nan 8.380 nan 0.000 0.431 203 Q N 0.368 120.184 119.800 0.027 0.000 2.376 203 Q HA 0.120 4.464 4.340 0.006 0.000 0.206 203 Q C 0.755 176.835 176.000 0.133 0.000 0.921 203 Q CA 0.199 56.049 55.803 0.078 0.000 0.911 203 Q CB 0.321 29.110 28.738 0.086 0.000 1.032 203 Q HN 0.330 nan 8.270 nan 0.000 0.510 204 I N 2.670 123.341 120.570 0.168 0.000 2.556 204 I HA 0.076 4.249 4.170 0.006 0.000 0.284 204 I C -0.399 175.802 176.117 0.141 0.000 1.114 204 I CA -0.482 60.940 61.300 0.203 0.000 1.418 204 I CB 0.600 38.783 38.000 0.305 0.000 1.394 204 I HN 0.074 nan 8.210 nan 0.000 0.552 205 R N 7.364 127.929 120.500 0.110 0.000 2.410 205 R HA 0.560 4.903 4.340 0.006 0.000 0.288 205 R C -0.936 175.399 176.300 0.059 0.000 1.051 205 R CA -0.053 56.097 56.100 0.083 0.000 1.021 205 R CB 0.721 31.047 30.300 0.043 0.000 1.032 205 R HN 0.526 nan 8.270 nan 0.000 0.481 206 I N 4.685 125.303 120.570 0.081 0.000 2.439 206 I HA 0.275 4.448 4.170 0.006 0.000 0.283 206 I C -0.562 175.619 176.117 0.107 0.000 1.023 206 I CA -0.562 60.766 61.300 0.047 0.000 1.100 206 I CB 1.025 39.038 38.000 0.022 0.000 1.238 206 I HN 0.263 nan 8.210 nan 0.000 0.445 207 L N 4.740 125.998 121.223 0.057 0.000 2.379 207 L HA 0.332 4.675 4.340 0.006 0.000 0.269 207 L C 0.865 177.925 176.870 0.316 0.000 1.084 207 L CA -0.640 54.285 54.840 0.141 0.000 0.802 207 L CB 0.828 42.925 42.059 0.064 0.000 1.175 207 L HN 0.516 nan 8.230 nan 0.000 0.448 208 Y N 2.467 122.937 120.300 0.282 0.000 2.181 208 Y HA -0.063 4.493 4.550 0.009 0.000 0.253 208 Y C 1.656 177.667 175.900 0.185 0.000 1.066 208 Y CA 1.500 59.806 58.100 0.343 0.000 1.060 208 Y CB -0.546 38.096 38.460 0.303 0.000 1.002 208 Y HN 0.755 nan 8.280 nan 0.000 0.475 209 G N -1.319 107.333 108.800 -0.247 0.000 2.179 209 G HA2 -0.156 3.808 3.960 0.006 0.000 0.220 209 G HA3 -0.156 3.808 3.960 0.006 0.000 0.220 209 G C 0.691 175.204 174.900 -0.646 0.000 0.990 209 G CA 0.459 45.333 45.100 -0.377 0.000 0.646 209 G HN 0.951 nan 8.290 nan 0.000 0.517 210 G N 0.004 108.019 108.800 -1.307 0.000 2.574 210 G HA2 0.528 4.492 3.960 0.006 0.000 0.248 210 G HA3 0.528 4.492 3.960 0.006 0.000 0.248 210 G C 0.340 175.062 174.900 -0.296 0.000 1.422 210 G CA 0.526 45.102 45.100 -0.873 0.000 1.051 210 G HN 0.856 nan 8.290 nan 0.000 0.560 211 S N -0.346 115.303 115.700 -0.085 0.000 2.443 211 S HA 0.383 4.857 4.470 0.006 0.000 0.284 211 S C -0.120 174.529 174.600 0.081 0.000 1.206 211 S CA -0.338 57.864 58.200 0.003 0.000 1.074 211 S CB 0.788 63.980 63.200 -0.014 0.000 0.963 211 S HN 0.425 nan 8.310 nan 0.000 0.501 212 V N 4.747 124.677 119.914 0.028 0.000 2.555 212 V HA 0.577 4.701 4.120 0.006 0.000 0.302 212 V C -0.087 175.963 176.094 -0.073 0.000 1.038 212 V CA -0.938 61.325 62.300 -0.060 0.000 0.887 212 V CB 1.566 33.257 31.823 -0.221 0.000 0.991 212 V HN 0.985 nan 8.190 nan 0.000 0.434 213 N N 0.919 119.559 118.700 -0.099 0.000 3.102 213 N HA 0.360 5.103 4.740 0.006 0.000 0.299 213 N C 0.735 176.190 175.510 -0.092 0.000 1.482 213 N CA -0.154 52.860 53.050 -0.061 0.000 0.785 213 N CB 0.901 39.374 38.487 -0.024 0.000 1.680 213 N HN 0.455 nan 8.380 nan 0.000 0.594 214 T N -3.557 110.965 114.554 -0.054 0.000 2.962 214 T HA -0.003 4.350 4.350 0.006 0.000 0.270 214 T C 0.689 175.358 174.700 -0.052 0.000 1.088 214 T CA 0.931 62.996 62.100 -0.058 0.000 1.127 214 T CB -0.274 68.578 68.868 -0.028 0.000 0.883 214 T HN 0.452 nan 8.240 nan 0.000 0.493 215 E N 2.096 122.270 120.200 -0.043 0.000 2.318 215 E HA 0.030 4.383 4.350 0.006 0.000 0.193 215 E C 1.625 178.200 176.600 -0.041 0.000 0.998 215 E CA 0.639 57.019 56.400 -0.034 0.000 0.859 215 E CB -0.140 29.547 29.700 -0.021 0.000 0.812 215 E HN 0.817 nan 8.360 nan 0.000 0.492 216 N N 0.090 118.753 118.700 -0.061 0.000 2.181 216 N HA -0.061 4.682 4.740 0.006 0.000 0.207 216 N C 1.735 177.191 175.510 -0.090 0.000 1.182 216 N CA 0.525 53.536 53.050 -0.066 0.000 0.893 216 N CB -0.923 37.529 38.487 -0.058 0.000 1.032 216 N HN 0.136 nan 8.380 nan 0.000 0.513 217 C N -0.938 118.280 119.300 -0.137 0.000 2.413 217 C HA 0.076 4.540 4.460 0.006 0.000 0.276 217 C C 2.548 177.553 174.990 0.024 0.000 1.248 217 C CA 0.688 59.592 59.018 -0.190 0.000 1.742 217 C CB -1.408 26.131 27.740 -0.333 0.000 2.017 217 C HN 0.359 nan 8.230 nan 0.000 0.481 218 S N 1.831 117.533 115.700 0.004 0.000 2.356 218 S HA -0.140 4.333 4.470 0.006 0.000 0.223 218 S C 2.182 176.792 174.600 0.017 0.000 1.032 218 S CA 1.950 60.166 58.200 0.026 0.000 1.005 218 S CB -0.481 62.722 63.200 0.006 0.000 0.867 218 S HN 0.803 nan 8.310 nan 0.000 0.449 219 S N 1.728 117.423 115.700 -0.008 0.000 2.399 219 S HA 0.019 4.492 4.470 0.006 0.000 0.231 219 S C 1.793 176.367 174.600 -0.042 0.000 1.022 219 S CA 0.869 59.054 58.200 -0.025 0.000 0.983 219 S CB -0.407 62.771 63.200 -0.038 0.000 0.803 219 S HN 0.329 nan 8.310 nan 0.000 0.480 220 L N 0.330 121.535 121.223 -0.030 0.000 2.005 220 L HA -0.019 4.325 4.340 0.006 0.000 0.207 220 L C 2.320 179.165 176.870 -0.042 0.000 1.072 220 L CA 0.878 55.684 54.840 -0.057 0.000 0.744 220 L CB -0.411 41.660 42.059 0.019 0.000 0.895 220 L HN 0.248 nan 8.230 nan 0.000 0.433 221 I N -0.257 120.330 120.570 0.028 0.000 2.614 221 I HA -0.266 3.907 4.170 0.006 0.000 0.258 221 I C 2.421 178.465 176.117 -0.122 0.000 1.189 221 I CA 1.424 62.617 61.300 -0.179 0.000 1.462 221 I CB -0.257 37.605 38.000 -0.229 0.000 1.092 221 I HN 0.271 nan 8.210 nan 0.000 0.442 222 Q N -0.120 119.656 119.800 -0.040 0.000 2.224 222 Q HA -0.118 4.225 4.340 0.006 0.000 0.203 222 Q C 0.368 176.360 176.000 -0.014 0.000 0.970 222 Q CA 0.421 56.221 55.803 -0.005 0.000 0.865 222 Q CB -0.073 28.665 28.738 -0.000 0.000 0.922 222 Q HN 0.487 nan 8.270 nan 0.000 0.445 223 Q N 0.997 120.765 119.800 -0.053 0.000 2.300 223 Q HA -0.089 4.254 4.340 0.006 0.000 0.280 223 Q C 0.869 176.853 176.000 -0.027 0.000 1.033 223 Q CA 0.463 56.231 55.803 -0.058 0.000 0.903 223 Q CB 0.556 29.224 28.738 -0.117 0.000 1.195 223 Q HN 0.486 nan 8.270 nan 0.000 0.386 224 E N 1.471 121.672 120.200 0.001 0.000 2.267 224 E HA -0.205 4.149 4.350 0.006 0.000 0.197 224 E C -0.228 176.404 176.600 0.053 0.000 0.998 224 E CA 1.297 57.718 56.400 0.035 0.000 0.830 224 E CB 0.225 29.943 29.700 0.031 0.000 0.751 224 E HN 0.448 nan 8.360 nan 0.000 0.491 225 D N 0.498 120.923 120.400 0.041 0.000 2.440 225 D HA 0.229 4.873 4.640 0.006 0.000 0.216 225 D C -0.070 176.330 176.300 0.167 0.000 1.150 225 D CA -0.032 54.031 54.000 0.105 0.000 0.832 225 D CB 0.613 41.490 40.800 0.128 0.000 0.992 225 D HN 0.229 nan 8.370 nan 0.000 0.502 226 I N 1.746 122.328 120.570 0.020 0.000 2.330 226 I HA 0.108 4.281 4.170 0.006 0.000 0.286 226 I C 0.334 176.411 176.117 -0.065 0.000 1.025 226 I CA -0.331 60.947 61.300 -0.036 0.000 1.197 226 I CB 1.487 39.327 38.000 -0.268 0.000 1.358 226 I HN -0.309 nan 8.210 nan 0.000 0.467 227 D N 5.409 125.816 120.400 0.012 0.000 2.340 227 D HA 0.283 4.927 4.640 0.006 0.000 0.217 227 D C 0.832 176.982 176.300 -0.249 0.000 1.081 227 D CA 0.354 54.342 54.000 -0.020 0.000 0.842 227 D CB 1.202 42.096 40.800 0.157 0.000 0.934 227 D HN 0.799 nan 8.370 nan 0.000 0.511 228 G N 0.207 108.724 108.800 -0.471 0.000 2.350 228 G HA2 0.297 4.260 3.960 0.006 0.000 0.276 228 G HA3 0.297 4.260 3.960 0.006 0.000 0.276 228 G C -1.783 172.704 174.900 -0.689 0.000 1.313 228 G CA -1.026 43.613 45.100 -0.767 0.000 0.903 228 G HN 0.044 nan 8.290 nan 0.000 0.490 229 F N -1.437 118.602 119.950 0.148 0.000 2.645 229 F HA 0.788 5.319 4.527 0.006 0.000 0.310 229 F C -0.741 175.175 175.800 0.193 0.000 1.102 229 F CA -1.240 56.865 58.000 0.174 0.000 0.952 229 F CB 1.950 41.055 39.000 0.175 0.000 1.326 229 F HN 0.533 nan 8.300 nan 0.000 0.456 230 L N 2.855 124.288 121.223 0.350 0.000 2.324 230 L HA 0.734 5.077 4.340 0.006 0.000 0.274 230 L C -1.137 175.864 176.870 0.220 0.000 1.012 230 L CA -0.625 54.368 54.840 0.254 0.000 0.859 230 L CB 0.921 43.055 42.059 0.125 0.000 1.224 230 L HN 0.479 nan 8.230 nan 0.000 0.429 231 V N 5.105 125.172 119.914 0.256 0.000 2.567 231 V HA 0.688 4.812 4.120 0.006 0.000 0.289 231 V C 0.944 177.117 176.094 0.132 0.000 1.049 231 V CA 0.210 62.628 62.300 0.196 0.000 0.969 231 V CB 0.799 32.810 31.823 0.313 0.000 0.995 231 V HN 0.848 nan 8.190 nan 0.000 0.471 232 G N 2.084 110.950 108.800 0.110 0.000 2.992 232 G HA2 0.024 3.987 3.960 0.006 0.000 0.195 232 G HA3 0.024 3.987 3.960 0.006 0.000 0.195 232 G C 0.919 175.873 174.900 0.091 0.000 2.032 232 G CA 0.271 45.434 45.100 0.104 0.000 0.831 232 G HN 0.636 nan 8.290 nan 0.000 0.647 233 N N 0.503 119.246 118.700 0.073 0.000 2.137 233 N HA -0.112 4.632 4.740 0.006 0.000 0.190 233 N C 2.209 177.752 175.510 0.056 0.000 1.017 233 N CA 1.591 54.673 53.050 0.053 0.000 0.859 233 N CB -0.121 38.391 38.487 0.040 0.000 1.002 233 N HN 0.351 nan 8.380 nan 0.000 0.428 234 A N -0.290 122.578 122.820 0.079 0.000 2.067 234 A HA -0.076 4.248 4.320 0.006 0.000 0.219 234 A C 2.036 179.718 177.584 0.162 0.000 1.158 234 A CA 1.479 53.588 52.037 0.120 0.000 0.661 234 A CB -0.582 18.498 19.000 0.133 0.000 0.801 234 A HN 0.434 nan 8.150 nan 0.000 0.452 235 S N -0.908 114.815 115.700 0.039 0.000 2.561 235 S HA 0.107 4.581 4.470 0.006 0.000 0.225 235 S C 1.130 175.782 174.600 0.087 0.000 0.977 235 S CA 0.383 58.420 58.200 -0.272 0.000 0.926 235 S CB -0.132 62.730 63.200 -0.564 0.000 0.769 235 S HN 0.248 nan 8.310 nan 0.000 0.533 236 L N 0.676 121.917 121.223 0.029 0.000 2.592 236 L HA 0.434 4.778 4.340 0.006 0.000 0.227 236 L C 0.384 177.218 176.870 -0.059 0.000 1.127 236 L CA 0.694 55.446 54.840 -0.146 0.000 0.884 236 L CB -1.004 40.941 42.059 -0.189 0.000 1.065 236 L HN 0.337 nan 8.230 nan 0.000 0.457 237 K N -0.242 120.215 120.400 0.094 0.000 2.208 237 K HA 0.265 4.588 4.320 0.006 0.000 0.247 237 K C 0.723 177.484 176.600 0.267 0.000 0.953 237 K CA -0.548 55.809 56.287 0.117 0.000 0.837 237 K CB 1.753 34.315 32.500 0.103 0.000 1.131 237 K HN -0.095 nan 8.250 nan 0.000 0.431 238 E N 0.403 120.722 120.200 0.199 0.000 2.204 238 E HA -0.168 4.186 4.350 0.006 0.000 0.195 238 E C 1.267 178.041 176.600 0.289 0.000 0.990 238 E CA 1.482 58.047 56.400 0.275 0.000 0.821 238 E CB -0.014 29.770 29.700 0.141 0.000 0.750 238 E HN 0.584 nan 8.360 nan 0.000 0.477 239 S N 0.642 116.463 115.700 0.202 0.000 2.595 239 S HA -0.124 4.349 4.470 0.006 0.000 0.235 239 S C 1.554 176.243 174.600 0.149 0.000 0.974 239 S CA 0.116 58.401 58.200 0.142 0.000 0.942 239 S CB -0.421 62.834 63.200 0.090 0.000 0.766 239 S HN 0.274 nan 8.310 nan 0.000 0.536 240 F N 3.591 123.583 119.950 0.070 0.000 2.307 240 F HA -0.104 4.427 4.527 0.008 0.000 0.301 240 F C 2.086 177.806 175.800 -0.133 0.000 1.076 240 F CA 0.997 58.975 58.000 -0.036 0.000 1.383 240 F CB -0.484 38.490 39.000 -0.044 0.000 1.055 240 F HN 0.201 nan 8.300 nan 0.000 0.526 241 V N -2.357 117.475 119.914 -0.136 0.000 2.594 241 V HA -0.224 3.899 4.120 0.006 0.000 0.253 241 V C 1.885 177.857 176.094 -0.205 0.000 1.069 241 V CA 2.213 64.393 62.300 -0.200 0.000 1.082 241 V CB -0.880 30.951 31.823 0.013 0.000 0.680 241 V HN 0.172 nan 8.190 nan 0.000 0.469 242 D N 0.462 120.779 120.400 -0.138 0.000 2.269 242 D HA 0.067 4.710 4.640 0.006 0.000 0.208 242 D C 2.066 178.264 176.300 -0.169 0.000 0.963 242 D CA 1.356 55.288 54.000 -0.112 0.000 0.864 242 D CB 0.042 40.810 40.800 -0.053 0.000 0.936 242 D HN 0.528 nan 8.370 nan 0.000 0.505 243 I N 0.499 120.900 120.570 -0.283 0.000 2.406 243 I HA -0.136 4.037 4.170 0.006 0.000 0.249 243 I C 2.292 178.226 176.117 -0.306 0.000 1.122 243 I CA 0.470 61.580 61.300 -0.318 0.000 1.431 243 I CB 0.051 37.807 38.000 -0.406 0.000 1.087 243 I HN -0.082 nan 8.210 nan 0.000 0.424 244 I N 0.851 121.123 120.570 -0.496 0.000 2.226 244 I HA -0.278 3.895 4.170 0.006 0.000 0.245 244 I C 2.343 178.324 176.117 -0.226 0.000 1.100 244 I CA 1.475 62.526 61.300 -0.414 0.000 1.374 244 I CB -0.403 37.267 38.000 -0.550 0.000 1.057 244 I HN 0.136 nan 8.210 nan 0.000 0.413 245 K N 0.815 121.106 120.400 -0.182 0.000 2.211 245 K HA -0.158 4.165 4.320 0.006 0.000 0.204 245 K C 2.189 178.766 176.600 -0.038 0.000 1.047 245 K CA 1.704 57.938 56.287 -0.089 0.000 0.935 245 K CB -0.229 32.233 32.500 -0.062 0.000 0.728 245 K HN 0.401 nan 8.250 nan 0.000 0.452 246 S N 0.310 115.991 115.700 -0.031 0.000 2.474 246 S HA -0.048 4.426 4.470 0.006 0.000 0.235 246 S C 1.744 176.379 174.600 0.060 0.000 0.997 246 S CA 0.850 59.064 58.200 0.023 0.000 0.949 246 S CB 0.065 63.290 63.200 0.042 0.000 0.766 246 S HN 0.252 nan 8.310 nan 0.000 0.517 247 A N 1.013 123.864 122.820 0.050 0.000 2.465 247 A HA 0.602 4.925 4.320 0.006 0.000 0.255 247 A C 0.741 178.435 177.584 0.183 0.000 1.274 247 A CA -0.540 51.558 52.037 0.103 0.000 0.920 247 A CB -0.352 18.646 19.000 -0.004 0.000 1.033 247 A HN 0.768 nan 8.150 nan 0.000 0.516 248 M N 0.000 119.647 119.600 0.079 0.000 2.572 248 M HA 0.000 4.483 4.480 0.006 0.000 0.227 248 M CA 0.000 55.333 55.300 0.054 0.000 0.988 248 M CB 0.000 32.608 32.600 0.013 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411