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 3n31_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFFNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSKG NRVQITNVTS NVVTSNIQLL LNTKNI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.428 176.300 0.213 0.000 2.045 1 D CA 0.000 54.120 54.000 0.200 0.000 0.868 1 D CB 0.000 41.017 40.800 0.362 0.000 0.688 2 V N -2.221 117.833 119.914 0.234 0.000 2.914 2 V HA 0.979 5.098 4.120 -0.001 0.000 0.314 2 V C -0.527 175.794 176.094 0.379 0.000 1.084 2 V CA -0.405 62.070 62.300 0.291 0.000 0.963 2 V CB 2.111 34.096 31.823 0.270 0.000 1.025 2 V HN 0.458 nan 8.190 nan 0.000 0.432 3 S N 2.688 118.623 115.700 0.391 0.000 2.536 3 S HA 0.873 5.342 4.470 -0.001 0.000 0.287 3 S C -1.423 173.344 174.600 0.279 0.000 1.101 3 S CA -0.334 58.088 58.200 0.369 0.000 0.950 3 S CB 1.635 65.039 63.200 0.340 0.000 1.056 3 S HN 1.009 nan 8.310 nan 0.000 0.481 4 F N 2.515 122.402 119.950 -0.104 0.000 2.574 4 F HA 0.578 5.104 4.527 -0.002 0.000 0.313 4 F C -0.979 174.781 175.800 -0.067 0.000 1.130 4 F CA -0.896 56.920 58.000 -0.308 0.000 0.936 4 F CB 1.272 39.610 39.000 -1.103 0.000 1.219 4 F HN 0.501 nan 8.300 nan 0.000 0.445 5 R N 6.457 126.569 120.500 -0.645 0.000 2.387 5 R HA 0.422 4.761 4.340 -0.001 0.000 0.314 5 R C 0.328 176.080 176.300 -0.913 0.000 0.958 5 R CA -0.884 54.868 56.100 -0.580 0.000 0.846 5 R CB 1.808 31.872 30.300 -0.394 0.000 1.147 5 R HN 0.617 nan 8.270 nan 0.000 0.447 6 L N 0.916 121.800 121.223 -0.564 0.000 2.240 6 L HA 0.024 4.364 4.340 -0.001 0.000 0.211 6 L C 0.962 177.764 176.870 -0.113 0.000 1.106 6 L CA 1.285 55.910 54.840 -0.358 0.000 0.793 6 L CB -0.416 41.571 42.059 -0.120 0.000 0.927 6 L HN 0.553 nan 8.230 nan 0.000 0.446 7 S N -0.089 115.509 115.700 -0.171 0.000 2.481 7 S HA 0.332 4.801 4.470 -0.001 0.000 0.282 7 S C 1.262 175.792 174.600 -0.118 0.000 1.243 7 S CA 0.564 58.630 58.200 -0.222 0.000 1.078 7 S CB 0.094 63.028 63.200 -0.444 0.000 0.916 7 S HN 0.672 nan 8.310 nan 0.000 0.495 8 G N 3.152 111.965 108.800 0.022 0.000 2.159 8 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.256 8 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.256 8 G C 0.305 175.259 174.900 0.090 0.000 0.977 8 G CA 0.091 45.219 45.100 0.046 0.000 0.652 8 G HN 1.367 nan 8.290 nan 0.000 0.531 9 A N 0.283 123.156 122.820 0.087 0.000 2.425 9 A HA 0.591 4.910 4.320 -0.001 0.000 0.242 9 A C 0.480 178.213 177.584 0.249 0.000 1.077 9 A CA 0.953 53.088 52.037 0.163 0.000 0.781 9 A CB 0.438 19.510 19.000 0.121 0.000 1.020 9 A HN 1.275 nan 8.150 nan 0.000 0.494 10 D N 0.356 120.913 120.400 0.262 0.000 2.677 10 D HA 0.363 5.003 4.640 -0.001 0.000 0.298 10 D C -2.816 173.577 176.300 0.154 0.000 1.250 10 D CA -1.309 52.819 54.000 0.213 0.000 0.888 10 D CB 0.252 41.214 40.800 0.270 0.000 1.397 10 D HN 0.090 nan 8.370 nan 0.000 0.461 11 P HA -0.130 nan 4.420 nan 0.000 0.216 11 P C 1.485 178.873 177.300 0.147 0.000 1.150 11 P CA 1.928 65.077 63.100 0.081 0.000 0.843 11 P CB 0.217 31.940 31.700 0.038 0.000 0.787 12 S N -0.393 115.387 115.700 0.133 0.000 2.344 12 S HA -0.160 4.309 4.470 -0.001 0.000 0.217 12 S C 2.168 176.856 174.600 0.147 0.000 1.033 12 S CA 2.140 60.410 58.200 0.118 0.000 1.017 12 S CB -1.113 62.149 63.200 0.104 0.000 0.941 12 S HN 0.264 nan 8.310 nan 0.000 0.430 13 S N -0.135 115.691 115.700 0.210 0.000 2.399 13 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 13 S C 1.810 176.591 174.600 0.301 0.000 1.022 13 S CA 1.310 59.673 58.200 0.273 0.000 0.983 13 S CB -0.936 62.466 63.200 0.336 0.000 0.803 13 S HN 0.701 nan 8.310 nan 0.000 0.480 14 Y N 2.885 123.261 120.300 0.126 0.000 2.163 14 Y HA 0.113 4.663 4.550 -0.001 0.000 0.288 14 Y C 2.518 178.346 175.900 -0.120 0.000 1.136 14 Y CA 1.102 59.078 58.100 -0.207 0.000 1.147 14 Y CB -1.096 37.280 38.460 -0.140 0.000 0.987 14 Y HN 0.268 nan 8.280 nan 0.000 0.509 15 G N 0.320 109.088 108.800 -0.053 0.000 2.440 15 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.218 15 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.218 15 G C 1.633 176.428 174.900 -0.176 0.000 1.154 15 G CA 1.334 46.338 45.100 -0.159 0.000 0.767 15 G HN 0.462 nan 8.290 nan 0.000 0.552 16 M N -0.473 119.092 119.600 -0.059 0.000 2.159 16 M HA 0.048 4.527 4.480 -0.001 0.000 0.263 16 M C 2.311 178.596 176.300 -0.025 0.000 1.063 16 M CA 1.150 56.441 55.300 -0.016 0.000 1.110 16 M CB -0.345 32.294 32.600 0.064 0.000 1.374 16 M HN 0.308 nan 8.290 nan 0.000 0.411 17 F N 1.468 121.284 119.950 -0.223 0.000 2.146 17 F HA -0.174 4.351 4.527 -0.002 0.000 0.298 17 F C 1.939 177.554 175.800 -0.308 0.000 1.096 17 F CA 1.334 59.184 58.000 -0.250 0.000 1.275 17 F CB -0.241 38.497 39.000 -0.437 0.000 1.008 17 F HN -0.036 nan 8.300 nan 0.000 0.480 18 I N 0.967 121.030 120.570 -0.845 0.000 2.353 18 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 18 I C 2.386 178.207 176.117 -0.493 0.000 1.119 18 I CA 1.233 62.006 61.300 -0.877 0.000 1.417 18 I CB -1.371 36.163 38.000 -0.776 0.000 1.078 18 I HN 0.260 nan 8.210 nan 0.000 0.421 19 K N 1.405 121.610 120.400 -0.326 0.000 2.001 19 K HA -0.253 4.066 4.320 -0.001 0.000 0.214 19 K C 1.675 178.179 176.600 -0.159 0.000 1.050 19 K CA 2.295 58.469 56.287 -0.189 0.000 0.934 19 K CB -0.064 32.369 32.500 -0.111 0.000 0.718 19 K HN 0.120 nan 8.250 nan 0.000 0.443 20 D N 0.747 121.065 120.400 -0.137 0.000 2.133 20 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 20 D C 1.843 178.076 176.300 -0.112 0.000 0.997 20 D CA 1.044 55.003 54.000 -0.068 0.000 0.840 20 D CB -0.308 40.507 40.800 0.025 0.000 0.947 20 D HN 0.197 nan 8.370 nan 0.000 0.452 21 L N 1.003 122.058 121.223 -0.279 0.000 1.989 21 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 21 L C 2.099 178.862 176.870 -0.178 0.000 1.071 21 L CA 1.742 56.414 54.840 -0.280 0.000 0.749 21 L CB -0.421 41.295 42.059 -0.571 0.000 0.890 21 L HN -0.135 nan 8.230 nan 0.000 0.431 22 R N -0.352 120.028 120.500 -0.200 0.000 2.105 22 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 22 R C 1.954 178.218 176.300 -0.060 0.000 1.135 22 R CA 1.960 57.982 56.100 -0.129 0.000 0.967 22 R CB -0.538 29.679 30.300 -0.138 0.000 0.861 22 R HN 0.579 nan 8.270 nan 0.000 0.442 23 N N -0.511 118.161 118.700 -0.046 0.000 2.467 23 N HA 0.002 4.741 4.740 -0.001 0.000 0.184 23 N C 1.037 176.563 175.510 0.026 0.000 1.106 23 N CA 0.295 53.349 53.050 0.007 0.000 0.892 23 N CB 0.349 38.838 38.487 0.004 0.000 0.969 23 N HN 0.208 nan 8.380 nan 0.000 0.454 24 A N 0.328 123.154 122.820 0.009 0.000 2.195 24 A HA 0.174 4.493 4.320 -0.001 0.000 0.210 24 A C 0.574 178.177 177.584 0.032 0.000 1.165 24 A CA -0.032 52.021 52.037 0.026 0.000 0.806 24 A CB 0.120 19.138 19.000 0.030 0.000 0.847 24 A HN 0.115 nan 8.150 nan 0.000 0.482 25 L N 2.538 123.781 121.223 0.035 0.000 2.315 25 L HA 0.284 4.623 4.340 -0.001 0.000 0.283 25 L C -2.231 174.700 176.870 0.102 0.000 1.089 25 L CA -1.781 53.089 54.840 0.050 0.000 0.833 25 L CB 0.715 42.794 42.059 0.033 0.000 1.170 25 L HN 0.136 nan 8.230 nan 0.000 0.442 26 P HA 0.227 nan 4.420 nan 0.000 0.278 26 P C -1.252 176.126 177.300 0.130 0.000 1.238 26 P CA -0.035 63.103 63.100 0.064 0.000 0.794 26 P CB 1.043 32.739 31.700 -0.005 0.000 0.955 27 H N -0.852 118.208 119.070 -0.016 0.000 2.996 27 H HA 0.320 4.876 4.556 -0.001 0.000 0.368 27 H C -0.237 175.079 175.328 -0.020 0.000 1.185 27 H CA -0.638 55.399 56.048 -0.017 0.000 1.160 27 H CB 1.031 30.786 29.762 -0.012 0.000 1.820 27 H HN 0.383 nan 8.280 nan 0.000 0.547 28 T N -1.129 113.407 114.554 -0.030 0.000 2.990 28 T HA 0.192 4.541 4.350 -0.001 0.000 0.249 28 T C 0.426 175.124 174.700 -0.003 0.000 1.039 28 T CA 0.140 62.191 62.100 -0.082 0.000 1.036 28 T CB 0.831 69.670 68.868 -0.049 0.000 0.994 28 T HN 0.575 nan 8.240 nan 0.000 0.489 29 E N 0.263 120.525 120.200 0.103 0.000 2.343 29 E HA 0.525 4.874 4.350 -0.001 0.000 0.270 29 E C -1.512 175.179 176.600 0.153 0.000 0.895 29 E CA -0.918 55.540 56.400 0.096 0.000 0.767 29 E CB 1.683 31.401 29.700 0.029 0.000 1.248 29 E HN 0.125 nan 8.360 nan 0.000 0.440 30 K N 1.636 122.080 120.400 0.074 0.000 2.345 30 K HA 0.459 4.778 4.320 -0.001 0.000 0.255 30 K C -1.386 175.201 176.600 -0.023 0.000 0.934 30 K CA -0.789 55.510 56.287 0.021 0.000 0.801 30 K CB 2.293 34.809 32.500 0.025 0.000 1.137 30 K HN 0.175 nan 8.250 nan 0.000 0.424 31 V N 4.234 124.136 119.914 -0.020 0.000 2.378 31 V HA 0.161 4.280 4.120 -0.001 0.000 0.288 31 V C -0.657 175.476 176.094 0.066 0.000 1.016 31 V CA -0.646 61.625 62.300 -0.049 0.000 0.840 31 V CB 0.303 32.123 31.823 -0.005 0.000 0.994 31 V HN 0.776 nan 8.190 nan 0.000 0.431 32 Y N 4.231 124.537 120.300 0.011 0.000 3.225 32 Y HA -0.274 4.275 4.550 -0.001 0.000 0.211 32 Y C 1.291 177.199 175.900 0.013 0.000 1.223 32 Y CA 0.929 59.041 58.100 0.019 0.000 1.284 32 Y CB -1.773 36.708 38.460 0.035 0.000 1.367 32 Y HN 1.020 nan 8.280 nan 0.000 0.566 33 N N -0.915 117.831 118.700 0.076 0.000 2.782 33 N HA -0.219 4.520 4.740 -0.001 0.000 0.251 33 N C -0.921 174.609 175.510 0.033 0.000 1.101 33 N CA 1.372 54.453 53.050 0.052 0.000 0.764 33 N CB -0.990 37.536 38.487 0.066 0.000 1.122 33 N HN 0.649 nan 8.380 nan 0.000 0.561 34 I N 0.152 120.739 120.570 0.028 0.000 2.406 34 I HA 0.385 4.555 4.170 -0.001 0.000 0.290 34 I C -2.124 173.939 176.117 -0.091 0.000 0.999 34 I CA -2.190 59.099 61.300 -0.019 0.000 1.124 34 I CB 1.883 39.896 38.000 0.021 0.000 1.289 34 I HN -0.146 nan 8.210 nan 0.000 0.441 35 P HA -0.052 nan 4.420 nan 0.000 0.258 35 P C -0.739 176.449 177.300 -0.186 0.000 1.172 35 P CA -0.053 62.780 63.100 -0.444 0.000 0.762 35 P CB 0.306 31.594 31.700 -0.687 0.000 0.764 36 L N 5.782 126.957 121.223 -0.080 0.000 2.260 36 L HA 0.247 4.586 4.340 -0.001 0.000 0.289 36 L C -0.461 176.427 176.870 0.030 0.000 1.057 36 L CA -0.248 54.581 54.840 -0.017 0.000 0.811 36 L CB 0.011 42.067 42.059 -0.004 0.000 1.184 36 L HN 0.215 nan 8.230 nan 0.000 0.429 37 L N 5.634 126.866 121.223 0.015 0.000 2.456 37 L HA 0.125 4.464 4.340 -0.001 0.000 0.272 37 L C 0.185 177.066 176.870 0.018 0.000 1.189 37 L CA -0.262 54.603 54.840 0.042 0.000 0.846 37 L CB 0.298 42.399 42.059 0.070 0.000 1.111 37 L HN 0.560 nan 8.230 nan 0.000 0.475 38 L N 4.611 125.847 121.223 0.022 0.000 2.506 38 L HA -0.008 4.332 4.340 -0.001 0.000 0.281 38 L C -1.209 175.647 176.870 -0.023 0.000 1.228 38 L CA -1.255 53.582 54.840 -0.005 0.000 0.850 38 L CB 0.032 42.082 42.059 -0.016 0.000 1.110 38 L HN 0.477 nan 8.230 nan 0.000 0.496 39 P HA -0.096 nan 4.420 nan 0.000 0.216 39 P C -0.064 177.208 177.300 -0.046 0.000 1.153 39 P CA 0.963 64.039 63.100 -0.041 0.000 0.848 39 P CB 0.237 31.913 31.700 -0.040 0.000 0.787 40 S N -3.101 112.566 115.700 -0.054 0.000 2.588 40 S HA 0.593 5.062 4.470 -0.001 0.000 0.269 40 S C -1.364 173.182 174.600 -0.090 0.000 1.157 40 S CA -0.817 57.340 58.200 -0.073 0.000 0.824 40 S CB 1.780 64.941 63.200 -0.066 0.000 1.126 40 S HN -0.207 nan 8.310 nan 0.000 0.464 41 V N 1.369 121.204 119.914 -0.132 0.000 2.655 41 V HA 0.577 4.697 4.120 -0.001 0.000 0.301 41 V C -0.417 175.551 176.094 -0.210 0.000 1.082 41 V CA -0.628 61.576 62.300 -0.159 0.000 0.899 41 V CB 1.803 33.514 31.823 -0.187 0.000 1.014 41 V HN 0.990 nan 8.190 nan 0.000 0.429 42 S N 2.891 118.486 115.700 -0.175 0.000 2.585 42 S HA 0.821 5.290 4.470 -0.001 0.000 0.277 42 S C 0.751 175.186 174.600 -0.274 0.000 1.241 42 S CA 0.390 58.478 58.200 -0.186 0.000 1.041 42 S CB 1.491 64.631 63.200 -0.100 0.000 0.987 42 S HN 1.818 nan 8.310 nan 0.000 0.512 43 G N 1.901 110.443 108.800 -0.430 0.000 2.539 43 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.256 43 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.256 43 G C 0.804 175.185 174.900 -0.865 0.000 1.233 43 G CA 0.116 44.782 45.100 -0.723 0.000 0.936 43 G HN 1.245 nan 8.290 nan 0.000 0.571 44 A N -0.264 122.307 122.820 -0.414 0.000 2.169 44 A HA 0.463 4.783 4.320 -0.001 0.000 0.212 44 A C 2.617 180.155 177.584 -0.077 0.000 1.153 44 A CA 1.856 53.832 52.037 -0.102 0.000 0.756 44 A CB -0.621 18.489 19.000 0.184 0.000 0.813 44 A HN 2.187 nan 8.150 nan 0.000 0.471 45 G N -0.439 108.264 108.800 -0.161 0.000 2.598 45 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.215 45 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.215 45 G C 1.471 176.237 174.900 -0.225 0.000 1.131 45 G CA 0.665 45.686 45.100 -0.133 0.000 0.785 45 G HN 0.558 nan 8.290 nan 0.000 0.539 46 R N -0.822 119.403 120.500 -0.458 0.000 2.285 46 R HA 0.015 4.354 4.340 -0.001 0.000 0.213 46 R C -0.418 175.471 176.300 -0.686 0.000 1.068 46 R CA 0.436 56.129 56.100 -0.678 0.000 1.004 46 R CB -0.115 29.514 30.300 -1.119 0.000 0.873 46 R HN 0.335 nan 8.270 nan 0.000 0.467 47 Y N 0.177 120.451 120.300 -0.042 0.000 2.326 47 Y HA 0.268 4.817 4.550 -0.001 0.000 0.331 47 Y C -0.551 175.351 175.900 0.003 0.000 0.962 47 Y CA -1.592 56.504 58.100 -0.007 0.000 1.167 47 Y CB 1.480 39.924 38.460 -0.026 0.000 1.148 47 Y HN -0.117 nan 8.280 nan 0.000 0.463 48 L N 4.774 126.096 121.223 0.165 0.000 2.349 48 L HA 0.477 4.817 4.340 -0.001 0.000 0.275 48 L C -0.985 175.961 176.870 0.126 0.000 1.115 48 L CA -0.248 54.664 54.840 0.119 0.000 0.820 48 L CB 0.409 42.525 42.059 0.094 0.000 1.135 48 L HN 0.549 nan 8.230 nan 0.000 0.445 49 L N 6.571 127.846 121.223 0.086 0.000 2.264 49 L HA 0.414 4.754 4.340 -0.001 0.000 0.289 49 L C -0.275 176.538 176.870 -0.095 0.000 1.044 49 L CA -0.206 54.642 54.840 0.014 0.000 0.807 49 L CB 0.902 42.961 42.059 -0.001 0.000 1.192 49 L HN 0.643 nan 8.230 nan 0.000 0.425 50 M N 3.472 123.035 119.600 -0.062 0.000 2.149 50 M HA 0.362 4.841 4.480 -0.001 0.000 0.342 50 M C -0.739 175.468 176.300 -0.156 0.000 1.068 50 M CA -0.544 54.756 55.300 -0.000 0.000 0.991 50 M CB 1.214 33.932 32.600 0.196 0.000 1.596 50 M HN 0.405 nan 8.290 nan 0.000 0.439 51 H N 5.183 124.358 119.070 0.175 0.000 2.705 51 H HA 0.455 5.011 4.556 -0.001 0.000 0.291 51 H C -0.770 174.599 175.328 0.068 0.000 1.085 51 H CA -0.134 55.966 56.048 0.086 0.000 1.357 51 H CB 0.626 30.511 29.762 0.205 0.000 1.419 51 H HN 0.586 nan 8.280 nan 0.000 0.462 52 L N 4.261 125.460 121.223 -0.041 0.000 2.322 52 L HA 0.391 4.731 4.340 -0.001 0.000 0.281 52 L C -0.584 176.173 176.870 -0.187 0.000 1.014 52 L CA -0.644 54.173 54.840 -0.039 0.000 0.815 52 L CB 1.019 43.048 42.059 -0.050 0.000 1.247 52 L HN 0.330 nan 8.230 nan 0.000 0.421 53 F N 1.824 121.695 119.950 -0.131 0.000 2.493 53 F HA 0.339 4.866 4.527 -0.001 0.000 0.329 53 F C 0.483 176.189 175.800 -0.156 0.000 1.126 53 F CA -1.048 56.875 58.000 -0.128 0.000 0.937 53 F CB 1.475 40.391 39.000 -0.140 0.000 1.146 53 F HN 0.531 nan 8.300 nan 0.000 0.442 54 N N 1.944 120.671 118.700 0.046 0.000 2.294 54 N HA -0.069 4.670 4.740 -0.001 0.000 0.248 54 N C 0.953 176.502 175.510 0.065 0.000 1.300 54 N CA -0.264 52.805 53.050 0.032 0.000 0.925 54 N CB -0.027 38.471 38.487 0.017 0.000 1.188 54 N HN 0.700 nan 8.380 nan 0.000 0.512 55 Y N -0.463 119.814 120.300 -0.038 0.000 2.207 55 Y HA -0.193 4.356 4.550 -0.001 0.000 0.287 55 Y C 1.022 176.913 175.900 -0.015 0.000 1.156 55 Y CA 2.003 60.082 58.100 -0.035 0.000 1.182 55 Y CB -0.149 38.293 38.460 -0.029 0.000 0.979 55 Y HN 0.509 nan 8.280 nan 0.000 0.521 56 D N -0.599 119.863 120.400 0.105 0.000 2.371 56 D HA 0.034 4.673 4.640 -0.001 0.000 0.221 56 D C 1.892 178.184 176.300 -0.014 0.000 0.986 56 D CA 1.346 55.364 54.000 0.030 0.000 0.899 56 D CB -0.328 40.523 40.800 0.086 0.000 0.902 56 D HN 0.571 nan 8.370 nan 0.000 0.530 57 G N 0.439 109.250 108.800 0.018 0.000 2.175 57 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 57 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 57 G C 0.293 175.303 174.900 0.184 0.000 0.982 57 G CA -0.316 44.858 45.100 0.123 0.000 0.641 57 G HN 0.202 nan 8.290 nan 0.000 0.527 58 N N 0.434 119.173 118.700 0.065 0.000 2.482 58 N HA 0.586 5.325 4.740 -0.001 0.000 0.260 58 N C 0.054 175.478 175.510 -0.142 0.000 1.236 58 N CA 0.890 53.927 53.050 -0.022 0.000 0.938 58 N CB 1.392 39.855 38.487 -0.040 0.000 1.128 58 N HN 0.282 nan 8.380 nan 0.000 0.448 59 T N 0.185 114.569 114.554 -0.284 0.000 2.909 59 T HA 0.718 5.068 4.350 -0.001 0.000 0.299 59 T C -0.793 173.699 174.700 -0.345 0.000 1.073 59 T CA -0.761 61.016 62.100 -0.537 0.000 0.999 59 T CB 0.494 68.724 68.868 -1.064 0.000 1.098 59 T HN 0.422 nan 8.240 nan 0.000 0.477 60 I N 0.189 120.567 120.570 -0.319 0.000 2.892 60 I HA 0.791 4.960 4.170 -0.001 0.000 0.306 60 I C -0.730 175.290 176.117 -0.163 0.000 1.078 60 I CA -0.814 60.364 61.300 -0.204 0.000 1.032 60 I CB 2.612 40.509 38.000 -0.171 0.000 1.229 60 I HN 0.414 nan 8.210 nan 0.000 0.435 61 T N 3.767 118.241 114.554 -0.133 0.000 2.779 61 T HA 0.550 4.900 4.350 -0.001 0.000 0.280 61 T C -0.351 174.358 174.700 0.016 0.000 0.987 61 T CA -0.405 61.661 62.100 -0.056 0.000 0.966 61 T CB 1.664 70.570 68.868 0.063 0.000 0.933 61 T HN 0.411 nan 8.240 nan 0.000 0.442 62 V N 2.635 122.625 119.914 0.126 0.000 2.483 62 V HA 0.771 4.890 4.120 -0.001 0.000 0.295 62 V C 0.192 176.489 176.094 0.339 0.000 1.035 62 V CA -0.975 61.468 62.300 0.238 0.000 0.896 62 V CB 1.568 33.471 31.823 0.134 0.000 0.986 62 V HN 1.046 nan 8.190 nan 0.000 0.447 63 A N 4.582 127.645 122.820 0.405 0.000 2.288 63 A HA 0.800 5.119 4.320 -0.001 0.000 0.320 63 A C -0.741 177.003 177.584 0.267 0.000 1.217 63 A CA -0.456 51.734 52.037 0.256 0.000 0.840 63 A CB 1.080 20.087 19.000 0.011 0.000 1.179 63 A HN 0.661 nan 8.150 nan 0.000 0.504 64 V N 3.098 123.169 119.914 0.262 0.000 2.448 64 V HA 0.231 4.350 4.120 -0.001 0.000 0.295 64 V C -0.293 175.990 176.094 0.316 0.000 1.025 64 V CA -0.793 61.666 62.300 0.264 0.000 0.859 64 V CB 1.773 33.699 31.823 0.171 0.000 0.988 64 V HN 0.953 nan 8.190 nan 0.000 0.431 65 D N 3.710 124.327 120.400 0.362 0.000 2.346 65 D HA 0.020 4.659 4.640 -0.001 0.000 0.260 65 D C 1.256 177.628 176.300 0.120 0.000 1.252 65 D CA 0.002 54.148 54.000 0.244 0.000 0.895 65 D CB 1.862 42.828 40.800 0.277 0.000 1.097 65 D HN 0.478 nan 8.370 nan 0.000 0.489 66 V N 2.386 122.312 119.914 0.021 0.000 2.867 66 V HA -0.186 3.933 4.120 -0.001 0.000 0.260 66 V C 1.836 177.952 176.094 0.037 0.000 1.099 66 V CA 2.148 64.461 62.300 0.022 0.000 1.122 66 V CB -1.366 30.451 31.823 -0.010 0.000 0.708 66 V HN 0.678 nan 8.190 nan 0.000 0.490 67 T N -1.072 113.498 114.554 0.026 0.000 3.067 67 T HA 0.046 4.396 4.350 -0.001 0.000 0.257 67 T C 1.194 175.967 174.700 0.122 0.000 1.105 67 T CA 0.984 63.109 62.100 0.042 0.000 1.104 67 T CB -0.423 68.440 68.868 -0.008 0.000 0.925 67 T HN 0.723 nan 8.240 nan 0.000 0.498 68 N N -0.240 118.573 118.700 0.188 0.000 2.082 68 N HA 0.143 4.882 4.740 -0.001 0.000 0.228 68 N C 0.360 176.070 175.510 0.333 0.000 1.341 68 N CA 0.247 53.508 53.050 0.353 0.000 0.873 68 N CB 0.262 38.931 38.487 0.303 0.000 1.137 68 N HN 0.287 nan 8.380 nan 0.000 0.505 69 V N -0.683 119.344 119.914 0.189 0.000 4.868 69 V HA -0.293 3.826 4.120 -0.001 0.000 0.274 69 V C -0.398 175.761 176.094 0.109 0.000 0.450 69 V CA 1.150 63.490 62.300 0.067 0.000 0.773 69 V CB -3.066 28.675 31.823 -0.137 0.000 0.704 69 V HN 0.560 nan 8.190 nan 0.000 1.326 70 Y N 0.831 121.181 120.300 0.083 0.000 2.350 70 Y HA 0.605 5.154 4.550 -0.001 0.000 0.340 70 Y C 0.721 176.726 175.900 0.176 0.000 1.006 70 Y CA -0.898 57.263 58.100 0.101 0.000 1.166 70 Y CB 0.837 39.370 38.460 0.120 0.000 1.168 70 Y HN 0.318 nan 8.280 nan 0.000 0.502 71 I N 7.662 128.227 120.570 -0.007 0.000 2.533 71 I HA -0.099 4.071 4.170 -0.001 0.000 0.284 71 I C 0.675 177.057 176.117 0.442 0.000 1.109 71 I CA 0.186 61.603 61.300 0.196 0.000 1.412 71 I CB 0.886 38.977 38.000 0.152 0.000 1.396 71 I HN 0.806 nan 8.210 nan 0.000 0.543 72 M N 4.375 124.275 119.600 0.500 0.000 2.552 72 M HA 0.277 4.756 4.480 -0.001 0.000 0.264 72 M C 0.838 177.395 176.300 0.428 0.000 1.159 72 M CA 0.423 56.089 55.300 0.609 0.000 1.176 72 M CB -0.054 32.828 32.600 0.469 0.000 1.327 72 M HN 0.770 nan 8.290 nan 0.000 0.481 73 G N -0.753 108.158 108.800 0.185 0.000 2.341 73 G HA2 0.462 4.421 3.960 -0.001 0.000 0.299 73 G HA3 0.462 4.421 3.960 -0.001 0.000 0.299 73 G C -2.191 172.735 174.900 0.042 0.000 1.274 73 G CA -0.520 44.465 45.100 -0.193 0.000 0.853 73 G HN 0.258 nan 8.290 nan 0.000 0.493 74 Y N -2.211 117.890 120.300 -0.331 0.000 2.689 74 Y HA 0.845 5.394 4.550 -0.002 0.000 0.333 74 Y C -1.657 173.760 175.900 -0.805 0.000 1.208 74 Y CA -1.736 56.121 58.100 -0.405 0.000 1.055 74 Y CB 1.563 39.856 38.460 -0.279 0.000 1.304 74 Y HN 0.908 nan 8.280 nan 0.000 0.455 75 L N 2.170 122.822 121.223 -0.950 0.000 2.362 75 L HA 0.972 5.312 4.340 -0.001 0.000 0.275 75 L C -1.161 175.548 176.870 -0.269 0.000 0.998 75 L CA -1.005 53.337 54.840 -0.830 0.000 0.820 75 L CB 1.593 42.950 42.059 -1.169 0.000 1.270 75 L HN 1.023 nan 8.230 nan 0.000 0.415 76 A N 4.954 127.732 122.820 -0.070 0.000 2.375 76 A HA 0.705 5.025 4.320 -0.001 0.000 0.291 76 A C -0.075 177.500 177.584 -0.016 0.000 1.160 76 A CA -0.081 51.954 52.037 -0.002 0.000 0.747 76 A CB 0.586 19.646 19.000 0.099 0.000 1.170 76 A HN 1.290 nan 8.150 nan 0.000 0.458 77 L N 2.293 123.480 121.223 -0.060 0.000 5.712 77 L HA -0.315 4.024 4.340 -0.001 0.000 0.053 77 L C 1.478 178.320 176.870 -0.047 0.000 2.787 77 L CA 3.483 58.300 54.840 -0.038 0.000 1.527 77 L CB -1.159 40.898 42.059 -0.003 0.000 2.908 77 L HN 1.346 nan 8.230 nan 0.000 0.994 78 T N -2.769 111.764 114.554 -0.035 0.000 3.134 78 T HA 0.445 4.794 4.350 -0.001 0.000 0.260 78 T C 0.390 175.030 174.700 -0.099 0.000 1.027 78 T CA 0.510 62.580 62.100 -0.051 0.000 0.913 78 T CB -0.564 68.287 68.868 -0.029 0.000 1.046 78 T HN 0.666 nan 8.240 nan 0.000 0.553 79 T N 2.919 117.391 114.554 -0.137 0.000 2.823 79 T HA 0.618 4.967 4.350 -0.001 0.000 0.279 79 T C -0.054 174.350 174.700 -0.493 0.000 0.998 79 T CA -0.678 61.226 62.100 -0.327 0.000 0.994 79 T CB 1.671 70.304 68.868 -0.392 0.000 0.960 79 T HN 0.470 nan 8.240 nan 0.000 0.448 80 S N 2.295 117.651 115.700 -0.573 0.000 2.608 80 S HA 0.758 5.227 4.470 -0.001 0.000 0.291 80 S C -1.380 172.638 174.600 -0.970 0.000 1.146 80 S CA -0.735 57.090 58.200 -0.625 0.000 1.043 80 S CB 0.648 63.757 63.200 -0.152 0.000 1.037 80 S HN 0.604 nan 8.310 nan 0.000 0.520 81 Y N 0.184 119.896 120.300 -0.979 0.000 2.457 81 Y HA 0.686 5.236 4.550 -0.000 0.000 0.343 81 Y C -0.975 174.290 175.900 -1.058 0.000 0.994 81 Y CA -1.006 56.548 58.100 -0.909 0.000 1.031 81 Y CB 1.685 39.343 38.460 -1.337 0.000 1.246 81 Y HN 0.710 nan 8.280 nan 0.000 0.449 82 F N 1.865 121.691 119.950 -0.207 0.000 2.578 82 F HA 0.524 5.050 4.527 -0.001 0.000 0.311 82 F C -0.628 175.125 175.800 -0.078 0.000 1.094 82 F CA -1.232 56.696 58.000 -0.120 0.000 0.923 82 F CB 1.181 40.161 39.000 -0.034 0.000 1.230 82 F HN 0.241 nan 8.300 nan 0.000 0.450 83 F N 1.215 121.353 119.950 0.314 0.000 2.586 83 F HA -0.010 4.514 4.527 -0.004 0.000 0.344 83 F C 1.226 177.144 175.800 0.197 0.000 1.188 83 F CA 0.030 58.184 58.000 0.257 0.000 1.359 83 F CB 0.304 39.499 39.000 0.324 0.000 1.129 83 F HN 0.433 nan 8.300 nan 0.000 0.609 84 N N 2.442 121.378 118.700 0.392 0.000 2.968 84 N HA 0.099 4.839 4.740 -0.001 0.000 0.271 84 N C -1.135 174.500 175.510 0.209 0.000 1.174 84 N CA -0.036 53.145 53.050 0.218 0.000 1.096 84 N CB -0.259 38.310 38.487 0.137 0.000 1.403 84 N HN 0.757 nan 8.380 nan 0.000 0.522 85 E N 1.351 121.677 120.200 0.211 0.000 2.390 85 E HA 0.287 4.637 4.350 -0.001 0.000 0.280 85 E C -2.727 173.941 176.600 0.114 0.000 0.992 85 E CA -1.638 54.853 56.400 0.152 0.000 0.790 85 E CB 1.467 31.265 29.700 0.163 0.000 1.248 85 E HN -0.020 nan 8.360 nan 0.000 0.447 86 P HA -0.168 nan 4.420 nan 0.000 0.215 86 P C 1.344 178.676 177.300 0.053 0.000 1.157 86 P CA 2.469 65.594 63.100 0.042 0.000 0.863 86 P CB -0.018 31.697 31.700 0.024 0.000 0.787 87 A N 0.053 122.903 122.820 0.051 0.000 1.917 87 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 87 A C 2.322 179.996 177.584 0.150 0.000 1.182 87 A CA 2.485 54.568 52.037 0.077 0.000 0.633 87 A CB -1.599 17.392 19.000 -0.014 0.000 0.819 87 A HN 0.231 nan 8.150 nan 0.000 0.448 88 A N -0.541 122.398 122.820 0.198 0.000 1.930 88 A HA -0.057 4.262 4.320 -0.001 0.000 0.215 88 A C 1.813 179.420 177.584 0.038 0.000 1.176 88 A CA 1.835 54.032 52.037 0.268 0.000 0.632 88 A CB -0.573 18.713 19.000 0.477 0.000 0.819 88 A HN 0.541 nan 8.150 nan 0.000 0.445 89 D N -0.269 120.135 120.400 0.008 0.000 2.123 89 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 89 D C 1.770 177.978 176.300 -0.153 0.000 0.992 89 D CA 1.463 55.390 54.000 -0.121 0.000 0.833 89 D CB -0.200 40.566 40.800 -0.055 0.000 0.954 89 D HN 0.248 nan 8.370 nan 0.000 0.455 90 L N 0.556 121.760 121.223 -0.030 0.000 2.012 90 L HA -0.022 4.318 4.340 -0.001 0.000 0.210 90 L C 2.187 179.092 176.870 0.057 0.000 1.073 90 L CA 2.286 57.153 54.840 0.045 0.000 0.748 90 L CB -1.143 41.001 42.059 0.142 0.000 0.891 90 L HN 0.084 nan 8.230 nan 0.000 0.431 91 A N -0.710 122.099 122.820 -0.018 0.000 1.978 91 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 91 A C 2.407 179.710 177.584 -0.469 0.000 1.170 91 A CA 1.963 53.792 52.037 -0.347 0.000 0.636 91 A CB -1.193 17.534 19.000 -0.455 0.000 0.810 91 A HN 0.710 nan 8.150 nan 0.000 0.448 92 S N -0.421 114.824 115.700 -0.758 0.000 2.547 92 S HA -0.144 4.326 4.470 -0.001 0.000 0.235 92 S C 1.553 175.833 174.600 -0.532 0.000 0.980 92 S CA 1.028 58.577 58.200 -1.085 0.000 0.941 92 S CB -0.464 61.767 63.200 -1.614 0.000 0.763 92 S HN 0.726 nan 8.310 nan 0.000 0.532 93 Q N -0.713 118.830 119.800 -0.429 0.000 2.311 93 Q HA 0.025 4.364 4.340 -0.001 0.000 0.203 93 Q C 0.881 176.497 176.000 -0.639 0.000 0.954 93 Q CA 1.122 56.609 55.803 -0.526 0.000 0.885 93 Q CB -0.199 28.156 28.738 -0.639 0.000 0.963 93 Q HN 0.791 nan 8.270 nan 0.000 0.471 94 Y N -0.577 119.623 120.300 -0.167 0.000 2.581 94 Y HA 0.117 4.666 4.550 -0.002 0.000 0.271 94 Y C 0.904 176.709 175.900 -0.158 0.000 1.100 94 Y CA -0.471 57.572 58.100 -0.095 0.000 1.281 94 Y CB 0.811 39.303 38.460 0.053 0.000 1.237 94 Y HN -0.133 nan 8.280 nan 0.000 0.514 95 V N -3.823 115.986 119.914 -0.176 0.000 2.667 95 V HA 0.451 4.571 4.120 -0.001 0.000 0.308 95 V C -0.301 175.669 176.094 -0.207 0.000 1.048 95 V CA -1.561 60.502 62.300 -0.396 0.000 0.928 95 V CB 1.296 32.541 31.823 -0.964 0.000 1.004 95 V HN 0.325 nan 8.190 nan 0.000 0.444 96 F N 0.498 120.516 119.950 0.113 0.000 3.018 96 F HA -0.152 4.375 4.527 -0.001 0.000 0.287 96 F C 1.447 177.284 175.800 0.062 0.000 0.813 96 F CA 0.759 58.811 58.000 0.087 0.000 1.209 96 F CB -1.985 37.067 39.000 0.087 0.000 1.321 96 F HN 0.713 nan 8.300 nan 0.000 0.477 97 R N 0.271 120.861 120.500 0.150 0.000 2.189 97 R HA -0.061 4.279 4.340 -0.001 0.000 0.223 97 R C 1.960 178.296 176.300 0.060 0.000 1.092 97 R CA 1.289 57.427 56.100 0.064 0.000 0.989 97 R CB -0.533 29.769 30.300 0.003 0.000 0.876 97 R HN 0.557 nan 8.270 nan 0.000 0.457 98 S N 0.652 116.403 115.700 0.086 0.000 2.515 98 S HA 0.083 4.553 4.470 -0.001 0.000 0.231 98 S C 1.130 175.756 174.600 0.043 0.000 0.987 98 S CA 0.260 58.496 58.200 0.060 0.000 0.936 98 S CB -0.110 63.133 63.200 0.072 0.000 0.766 98 S HN 0.289 nan 8.310 nan 0.000 0.528 99 A N 1.856 124.708 122.820 0.053 0.000 2.540 99 A HA 0.326 4.645 4.320 -0.001 0.000 0.239 99 A C 1.316 178.885 177.584 -0.025 0.000 1.061 99 A CA -0.334 51.702 52.037 -0.002 0.000 0.758 99 A CB 0.035 19.019 19.000 -0.027 0.000 0.991 99 A HN 0.461 nan 8.150 nan 0.000 0.502 100 R N 0.342 120.817 120.500 -0.043 0.000 2.105 100 R HA -0.120 4.220 4.340 -0.001 0.000 0.239 100 R C 0.967 177.227 176.300 -0.066 0.000 1.135 100 R CA 2.053 58.126 56.100 -0.046 0.000 0.967 100 R CB -0.090 30.186 30.300 -0.041 0.000 0.861 100 R HN 0.903 nan 8.270 nan 0.000 0.442 101 R N -0.726 119.712 120.500 -0.104 0.000 2.795 101 R HA 0.412 4.751 4.340 -0.001 0.000 0.268 101 R C -1.567 174.621 176.300 -0.187 0.000 1.041 101 R CA -1.017 55.005 56.100 -0.130 0.000 0.927 101 R CB 1.294 31.509 30.300 -0.141 0.000 1.235 101 R HN -0.195 nan 8.270 nan 0.000 0.463 102 K N 1.714 122.002 120.400 -0.187 0.000 2.507 102 K HA 0.457 4.777 4.320 -0.001 0.000 0.251 102 K C -1.592 174.864 176.600 -0.240 0.000 0.943 102 K CA -0.629 55.547 56.287 -0.185 0.000 0.794 102 K CB 1.774 34.246 32.500 -0.045 0.000 1.188 102 K HN 0.624 nan 8.250 nan 0.000 0.428 103 I N 3.072 123.414 120.570 -0.380 0.000 2.433 103 I HA 0.217 4.387 4.170 -0.001 0.000 0.292 103 I C -0.391 175.604 176.117 -0.204 0.000 1.001 103 I CA -0.740 60.339 61.300 -0.368 0.000 1.119 103 I CB 2.342 39.964 38.000 -0.631 0.000 1.289 103 I HN 0.589 nan 8.210 nan 0.000 0.438 104 T N 7.189 121.675 114.554 -0.113 0.000 2.728 104 T HA 0.431 4.780 4.350 -0.001 0.000 0.296 104 T C 0.205 174.869 174.700 -0.060 0.000 0.940 104 T CA -0.490 61.596 62.100 -0.023 0.000 1.013 104 T CB 0.280 69.151 68.868 0.005 0.000 0.912 104 T HN 0.261 nan 8.240 nan 0.000 0.484 105 L N 5.776 126.962 121.223 -0.062 0.000 2.506 105 L HA 0.178 4.518 4.340 -0.001 0.000 0.281 105 L C -1.317 175.375 176.870 -0.297 0.000 1.228 105 L CA -1.443 53.279 54.840 -0.196 0.000 0.850 105 L CB 0.118 41.995 42.059 -0.303 0.000 1.110 105 L HN 0.416 nan 8.230 nan 0.000 0.496 106 P HA 0.130 nan 4.420 nan 0.000 0.220 106 P C -1.559 175.599 177.300 -0.236 0.000 1.778 106 P CA 0.098 63.079 63.100 -0.199 0.000 0.912 106 P CB -0.428 31.260 31.700 -0.021 0.000 1.861 107 Y N -3.387 117.062 120.300 0.249 0.000 2.717 107 Y HA 0.373 4.924 4.550 0.002 0.000 0.345 107 Y C 0.044 176.130 175.900 0.309 0.000 1.187 107 Y CA -1.793 56.446 58.100 0.232 0.000 1.128 107 Y CB -0.343 38.241 38.460 0.207 0.000 1.360 107 Y HN -0.047 nan 8.280 nan 0.000 0.467 108 S N -0.216 115.709 115.700 0.375 0.000 2.633 108 S HA 0.520 4.989 4.470 -0.001 0.000 0.257 108 S C 1.025 175.564 174.600 -0.102 0.000 1.265 108 S CA -0.046 58.285 58.200 0.220 0.000 0.980 108 S CB 0.809 64.083 63.200 0.124 0.000 1.017 108 S HN 1.526 nan 8.310 nan 0.000 0.577 109 G N -0.126 108.332 108.800 -0.570 0.000 3.088 109 G HA2 0.127 4.087 3.960 -0.001 0.000 0.217 109 G HA3 0.127 4.087 3.960 -0.001 0.000 0.217 109 G C 0.274 174.807 174.900 -0.612 0.000 1.159 109 G CA -0.249 43.966 45.100 -1.474 0.000 0.760 109 G HN 0.903 nan 8.290 nan 0.000 0.550 110 N N -1.297 117.279 118.700 -0.206 0.000 2.503 110 N HA 0.105 4.845 4.740 -0.001 0.000 0.267 110 N C 0.738 176.212 175.510 -0.060 0.000 1.214 110 N CA -0.595 52.383 53.050 -0.119 0.000 0.959 110 N CB 0.703 39.202 38.487 0.019 0.000 1.142 110 N HN -0.039 nan 8.380 nan 0.000 0.455 111 Y N -0.520 119.761 120.300 -0.031 0.000 2.165 111 Y HA -0.198 4.352 4.550 -0.001 0.000 0.286 111 Y C 2.324 178.205 175.900 -0.030 0.000 1.155 111 Y CA 1.697 59.776 58.100 -0.036 0.000 1.164 111 Y CB -0.550 37.905 38.460 -0.010 0.000 0.978 111 Y HN 0.847 nan 8.280 nan 0.000 0.513 112 E N 0.288 120.588 120.200 0.167 0.000 2.031 112 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 112 E C 2.326 178.963 176.600 0.062 0.000 0.994 112 E CA 1.275 57.731 56.400 0.094 0.000 0.800 112 E CB -0.146 29.603 29.700 0.082 0.000 0.752 112 E HN 0.385 nan 8.360 nan 0.000 0.447 113 R N 0.061 120.597 120.500 0.061 0.000 2.081 113 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 113 R C 2.679 178.972 176.300 -0.012 0.000 1.131 113 R CA 1.299 57.438 56.100 0.064 0.000 0.960 113 R CB -0.287 30.085 30.300 0.121 0.000 0.856 113 R HN 0.285 nan 8.270 nan 0.000 0.436 114 L N 0.621 121.807 121.223 -0.061 0.000 2.042 114 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 114 L C 2.537 179.328 176.870 -0.130 0.000 1.076 114 L CA 1.554 56.282 54.840 -0.186 0.000 0.749 114 L CB -0.392 41.623 42.059 -0.074 0.000 0.893 114 L HN 0.268 nan 8.230 nan 0.000 0.432 115 Q N -0.180 119.599 119.800 -0.035 0.000 2.046 115 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 115 Q C 2.346 178.329 176.000 -0.029 0.000 0.975 115 Q CA 1.445 57.230 55.803 -0.030 0.000 0.836 115 Q CB -0.152 28.579 28.738 -0.013 0.000 0.896 115 Q HN 0.518 nan 8.270 nan 0.000 0.428 116 I N 0.844 121.408 120.570 -0.010 0.000 2.163 116 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 116 I C 2.457 178.575 176.117 0.002 0.000 1.085 116 I CA 1.121 62.425 61.300 0.008 0.000 1.347 116 I CB -0.423 37.599 38.000 0.035 0.000 1.044 116 I HN 0.180 nan 8.210 nan 0.000 0.408 117 A N 0.574 123.375 122.820 -0.031 0.000 1.902 117 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 117 A C 2.481 180.033 177.584 -0.053 0.000 1.181 117 A CA 1.832 53.846 52.037 -0.037 0.000 0.623 117 A CB -0.817 18.052 19.000 -0.219 0.000 0.818 117 A HN 0.439 nan 8.150 nan 0.000 0.443 118 A N -2.097 120.668 122.820 -0.093 0.000 2.066 118 A HA 0.351 4.670 4.320 -0.001 0.000 0.218 118 A C 2.077 179.643 177.584 -0.031 0.000 1.157 118 A CA 1.509 53.508 52.037 -0.063 0.000 0.670 118 A CB -0.914 18.043 19.000 -0.072 0.000 0.804 118 A HN 1.938 nan 8.150 nan 0.000 0.453 119 G N -1.231 107.556 108.800 -0.022 0.000 2.179 119 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 119 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 119 G C 0.071 174.960 174.900 -0.017 0.000 0.977 119 G CA 0.627 45.720 45.100 -0.012 0.000 0.641 119 G HN 0.725 nan 8.290 nan 0.000 0.533 120 K N 0.482 120.866 120.400 -0.026 0.000 2.464 120 K HA 0.560 4.880 4.320 -0.001 0.000 0.253 120 K C -3.043 173.534 176.600 -0.038 0.000 0.933 120 K CA -2.174 54.095 56.287 -0.030 0.000 0.801 120 K CB 3.217 35.697 32.500 -0.033 0.000 1.271 120 K HN 0.013 nan 8.250 nan 0.000 0.430 121 P HA 0.041 nan 4.420 nan 0.000 0.274 121 P C -0.026 177.226 177.300 -0.080 0.000 1.237 121 P CA -0.399 62.666 63.100 -0.058 0.000 0.793 121 P CB 0.700 32.369 31.700 -0.052 0.000 0.977 122 R N 1.111 121.537 120.500 -0.123 0.000 2.280 122 R HA -0.099 4.240 4.340 -0.001 0.000 0.207 122 R C 0.927 177.156 176.300 -0.118 0.000 1.043 122 R CA 1.088 57.103 56.100 -0.141 0.000 1.006 122 R CB -0.600 29.561 30.300 -0.231 0.000 0.885 122 R HN 0.240 nan 8.270 nan 0.000 0.467 123 E N 1.687 121.824 120.200 -0.105 0.000 2.147 123 E HA -0.146 4.204 4.350 -0.001 0.000 0.199 123 E C 0.990 177.555 176.600 -0.058 0.000 1.005 123 E CA 1.592 57.947 56.400 -0.075 0.000 0.810 123 E CB 0.031 29.695 29.700 -0.061 0.000 0.736 123 E HN 0.403 nan 8.360 nan 0.000 0.460 124 K N -0.177 120.190 120.400 -0.054 0.000 2.410 124 K HA 0.238 4.558 4.320 -0.001 0.000 0.200 124 K C -0.326 176.249 176.600 -0.042 0.000 1.023 124 K CA -0.051 56.211 56.287 -0.042 0.000 1.149 124 K CB 0.548 33.027 32.500 -0.036 0.000 0.859 124 K HN 0.102 nan 8.250 nan 0.000 0.514 125 I N 2.517 123.057 120.570 -0.050 0.000 2.354 125 I HA 0.231 4.400 4.170 -0.001 0.000 0.286 125 I C -2.486 173.605 176.117 -0.043 0.000 1.007 125 I CA -2.635 58.637 61.300 -0.045 0.000 1.167 125 I CB 1.415 39.386 38.000 -0.049 0.000 1.320 125 I HN -0.246 nan 8.210 nan 0.000 0.458 126 P HA 0.190 nan 4.420 nan 0.000 0.269 126 P C -0.585 176.690 177.300 -0.040 0.000 1.209 126 P CA 0.109 63.186 63.100 -0.039 0.000 0.776 126 P CB 0.586 32.265 31.700 -0.035 0.000 0.876 127 I N -1.557 118.986 120.570 -0.045 0.000 3.239 127 I HA 0.973 5.142 4.170 -0.001 0.000 0.314 127 I C 0.059 176.135 176.117 -0.067 0.000 1.126 127 I CA -1.012 60.260 61.300 -0.047 0.000 0.973 127 I CB 2.126 40.104 38.000 -0.038 0.000 1.252 127 I HN 0.589 nan 8.210 nan 0.000 0.463 128 G N 1.049 109.798 108.800 -0.085 0.000 2.369 128 G HA2 0.089 4.049 3.960 -0.001 0.000 0.293 128 G HA3 0.089 4.049 3.960 -0.001 0.000 0.293 128 G C -0.304 174.516 174.900 -0.133 0.000 1.301 128 G CA -0.480 44.540 45.100 -0.133 0.000 0.913 128 G HN 0.703 nan 8.290 nan 0.000 0.540 129 L N 0.325 121.445 121.223 -0.171 0.000 2.027 129 L HA 0.027 4.367 4.340 -0.001 0.000 0.206 129 L C -0.201 176.650 176.870 -0.032 0.000 1.074 129 L CA 1.824 56.608 54.840 -0.093 0.000 0.745 129 L CB -1.077 40.922 42.059 -0.101 0.000 0.898 129 L HN 0.371 nan 8.230 nan 0.000 0.433 130 P HA -0.163 nan 4.420 nan 0.000 0.215 130 P C 1.512 178.796 177.300 -0.027 0.000 1.153 130 P CA 1.734 64.820 63.100 -0.024 0.000 0.853 130 P CB 0.003 31.689 31.700 -0.023 0.000 0.788 131 A N -0.582 122.218 122.820 -0.034 0.000 1.933 131 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 131 A C 2.111 179.683 177.584 -0.021 0.000 1.175 131 A CA 1.475 53.494 52.037 -0.031 0.000 0.628 131 A CB -1.679 17.300 19.000 -0.035 0.000 0.814 131 A HN 0.155 nan 8.150 nan 0.000 0.444 132 L N 0.389 121.608 121.223 -0.006 0.000 2.046 132 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 132 L C 1.924 178.796 176.870 0.003 0.000 1.077 132 L CA 2.770 57.622 54.840 0.019 0.000 0.747 132 L CB -0.842 41.268 42.059 0.085 0.000 0.896 132 L HN 0.468 nan 8.230 nan 0.000 0.432 133 D N -1.242 119.161 120.400 0.005 0.000 2.116 133 D HA -0.214 4.425 4.640 -0.001 0.000 0.193 133 D C 1.938 178.227 176.300 -0.018 0.000 0.998 133 D CA 1.954 55.954 54.000 -0.000 0.000 0.836 133 D CB -0.138 40.671 40.800 0.014 0.000 0.951 133 D HN 0.414 nan 8.370 nan 0.000 0.449 134 T N -0.203 114.337 114.554 -0.025 0.000 2.699 134 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 134 T C 1.910 176.579 174.700 -0.051 0.000 1.036 134 T CA 1.890 63.970 62.100 -0.033 0.000 1.147 134 T CB -0.583 68.265 68.868 -0.034 0.000 0.862 134 T HN 0.305 nan 8.240 nan 0.000 0.446 135 A N 0.953 123.738 122.820 -0.058 0.000 1.873 135 A HA 0.015 4.334 4.320 -0.001 0.000 0.215 135 A C 2.297 179.799 177.584 -0.137 0.000 1.186 135 A CA 1.168 53.151 52.037 -0.090 0.000 0.616 135 A CB -0.782 18.173 19.000 -0.075 0.000 0.823 135 A HN 0.499 nan 8.150 nan 0.000 0.442 136 I N 0.060 120.558 120.570 -0.119 0.000 2.163 136 I HA -0.280 3.890 4.170 -0.001 0.000 0.243 136 I C 2.729 178.750 176.117 -0.159 0.000 1.085 136 I CA 1.615 62.823 61.300 -0.155 0.000 1.347 136 I CB -0.276 37.658 38.000 -0.110 0.000 1.044 136 I HN 0.235 nan 8.210 nan 0.000 0.408 137 S N -0.080 115.557 115.700 -0.104 0.000 2.359 137 S HA -0.196 4.274 4.470 -0.001 0.000 0.224 137 S C 2.065 176.605 174.600 -0.099 0.000 1.035 137 S CA 2.002 60.151 58.200 -0.084 0.000 1.018 137 S CB -0.459 62.724 63.200 -0.028 0.000 0.876 137 S HN 0.467 nan 8.310 nan 0.000 0.448 138 T N 2.605 117.104 114.554 -0.093 0.000 2.788 138 T HA 0.036 4.386 4.350 -0.001 0.000 0.268 138 T C 1.624 176.237 174.700 -0.144 0.000 1.044 138 T CA 0.910 62.959 62.100 -0.085 0.000 1.139 138 T CB -0.340 68.476 68.868 -0.086 0.000 0.867 138 T HN 0.264 nan 8.240 nan 0.000 0.454 139 L N 0.373 121.456 121.223 -0.234 0.000 2.376 139 L HA 0.097 4.436 4.340 -0.001 0.000 0.219 139 L C 2.194 178.897 176.870 -0.279 0.000 1.133 139 L CA 0.466 55.104 54.840 -0.338 0.000 0.816 139 L CB -0.451 41.241 42.059 -0.612 0.000 0.933 139 L HN 0.276 nan 8.230 nan 0.000 0.449 140 L N -1.021 120.020 121.223 -0.303 0.000 2.131 140 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 140 L C 0.187 176.746 176.870 -0.519 0.000 1.092 140 L CA 0.978 55.556 54.840 -0.437 0.000 0.759 140 L CB -0.339 41.353 42.059 -0.612 0.000 0.903 140 L HN 0.360 nan 8.230 nan 0.000 0.435 141 H N -3.082 115.987 119.070 -0.001 0.000 2.609 141 H HA 0.226 4.781 4.556 -0.002 0.000 0.344 141 H C -0.942 174.425 175.328 0.066 0.000 1.040 141 H CA -0.935 55.150 56.048 0.061 0.000 1.216 141 H CB 0.923 30.709 29.762 0.040 0.000 1.529 141 H HN -0.121 nan 8.280 nan 0.000 0.519 142 Y N 3.167 123.559 120.300 0.154 0.000 2.632 142 Y HA 0.154 4.706 4.550 0.003 0.000 0.329 142 Y C -0.384 175.572 175.900 0.094 0.000 1.174 142 Y CA 0.160 58.328 58.100 0.115 0.000 1.469 142 Y CB 0.353 38.975 38.460 0.270 0.000 1.242 142 Y HN 0.689 nan 8.280 nan 0.000 0.540 143 D N 3.767 123.827 120.400 -0.567 0.000 2.591 143 D HA 0.073 4.712 4.640 -0.001 0.000 0.222 143 D C 0.191 176.221 176.300 -0.450 0.000 1.360 143 D CA 0.251 53.923 54.000 -0.547 0.000 0.967 143 D CB 1.102 41.782 40.800 -0.201 0.000 1.456 143 D HN 0.556 nan 8.370 nan 0.000 0.588 144 S N 1.878 117.275 115.700 -0.505 0.000 2.387 144 S HA -0.112 4.357 4.470 -0.001 0.000 0.226 144 S C 1.617 176.316 174.600 0.165 0.000 1.026 144 S CA 1.458 59.618 58.200 -0.066 0.000 0.972 144 S CB -0.191 63.058 63.200 0.082 0.000 0.814 144 S HN 0.416 nan 8.310 nan 0.000 0.477 145 T N 2.686 117.271 114.554 0.052 0.000 2.708 145 T HA 0.102 4.452 4.350 -0.001 0.000 0.266 145 T C 2.223 176.928 174.700 0.010 0.000 1.037 145 T CA 1.497 63.627 62.100 0.051 0.000 1.146 145 T CB -0.844 68.036 68.868 0.019 0.000 0.865 145 T HN 0.628 nan 8.240 nan 0.000 0.435 146 A N 1.327 124.133 122.820 -0.023 0.000 1.930 146 A HA 0.201 4.521 4.320 -0.001 0.000 0.217 146 A C 2.599 180.167 177.584 -0.027 0.000 1.175 146 A CA 1.729 53.746 52.037 -0.033 0.000 0.627 146 A CB -1.002 17.970 19.000 -0.046 0.000 0.815 146 A HN 0.499 nan 8.150 nan 0.000 0.443 147 A N -0.203 122.615 122.820 -0.003 0.000 2.019 147 A HA 0.195 4.515 4.320 -0.001 0.000 0.219 147 A C 2.417 180.035 177.584 0.058 0.000 1.164 147 A CA 1.843 53.895 52.037 0.025 0.000 0.644 147 A CB -0.803 18.254 19.000 0.095 0.000 0.805 147 A HN 0.972 nan 8.150 nan 0.000 0.449 148 A N -0.338 122.498 122.820 0.027 0.000 1.898 148 A HA 0.145 4.464 4.320 -0.001 0.000 0.216 148 A C 2.405 179.941 177.584 -0.080 0.000 1.181 148 A CA 1.845 53.783 52.037 -0.165 0.000 0.620 148 A CB -1.354 17.397 19.000 -0.415 0.000 0.819 148 A HN 0.680 nan 8.150 nan 0.000 0.442 149 G N -0.439 108.327 108.800 -0.057 0.000 2.421 149 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.216 149 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.216 149 G C 1.766 176.647 174.900 -0.032 0.000 1.171 149 G CA 1.524 46.599 45.100 -0.041 0.000 0.775 149 G HN 0.809 nan 8.290 nan 0.000 0.543 150 A N 0.503 123.297 122.820 -0.043 0.000 1.933 150 A HA 0.085 4.405 4.320 -0.001 0.000 0.218 150 A C 2.443 179.995 177.584 -0.054 0.000 1.175 150 A CA 1.348 53.347 52.037 -0.064 0.000 0.628 150 A CB -0.386 18.550 19.000 -0.107 0.000 0.814 150 A HN 0.363 nan 8.150 nan 0.000 0.444 151 L N -0.816 120.396 121.223 -0.019 0.000 2.093 151 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 151 L C 2.518 179.438 176.870 0.084 0.000 1.085 151 L CA 0.833 55.700 54.840 0.046 0.000 0.755 151 L CB -0.506 41.670 42.059 0.195 0.000 0.904 151 L HN 0.352 nan 8.230 nan 0.000 0.435 152 L N -1.023 120.244 121.223 0.074 0.000 2.046 152 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 152 L C 2.532 179.451 176.870 0.082 0.000 1.077 152 L CA 0.903 55.812 54.840 0.114 0.000 0.747 152 L CB -0.459 41.630 42.059 0.050 0.000 0.896 152 L HN 0.042 nan 8.230 nan 0.000 0.432 153 V N -0.082 119.850 119.914 0.030 0.000 2.343 153 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 153 V C 2.301 178.419 176.094 0.039 0.000 1.051 153 V CA 1.850 64.161 62.300 0.018 0.000 1.036 153 V CB -0.298 31.520 31.823 -0.009 0.000 0.654 153 V HN 0.362 nan 8.190 nan 0.000 0.451 154 L N -0.284 120.957 121.223 0.031 0.000 2.072 154 L HA -0.034 4.306 4.340 -0.001 0.000 0.205 154 L C 2.161 179.076 176.870 0.074 0.000 1.079 154 L CA 1.661 56.524 54.840 0.039 0.000 0.752 154 L CB -0.385 41.662 42.059 -0.019 0.000 0.906 154 L HN 0.199 nan 8.230 nan 0.000 0.436 155 I N -0.384 120.233 120.570 0.079 0.000 2.194 155 I HA -0.355 3.814 4.170 -0.001 0.000 0.246 155 I C 2.421 178.598 176.117 0.100 0.000 1.093 155 I CA 1.648 62.989 61.300 0.069 0.000 1.355 155 I CB -0.359 37.664 38.000 0.039 0.000 1.046 155 I HN 0.440 nan 8.210 nan 0.000 0.413 156 Q N -0.362 119.514 119.800 0.128 0.000 2.269 156 Q HA -0.110 4.230 4.340 -0.001 0.000 0.201 156 Q C 2.235 178.299 176.000 0.107 0.000 0.946 156 Q CA 1.799 57.675 55.803 0.122 0.000 0.877 156 Q CB 0.010 28.799 28.738 0.086 0.000 0.963 156 Q HN 0.647 nan 8.270 nan 0.000 0.472 157 T N -2.641 111.984 114.554 0.118 0.000 3.014 157 T HA -0.033 4.316 4.350 -0.001 0.000 0.263 157 T C 1.910 176.769 174.700 0.264 0.000 1.078 157 T CA 1.278 63.481 62.100 0.172 0.000 1.135 157 T CB -0.042 68.906 68.868 0.133 0.000 0.895 157 T HN 0.322 nan 8.240 nan 0.000 0.480 158 T N -0.610 114.057 114.554 0.188 0.000 3.151 158 T HA 0.555 4.905 4.350 -0.001 0.000 0.239 158 T C 2.363 177.046 174.700 -0.028 0.000 0.979 158 T CA 0.446 62.638 62.100 0.152 0.000 1.194 158 T CB -0.742 68.274 68.868 0.246 0.000 0.982 158 T HN 0.317 nan 8.240 nan 0.000 0.428 159 A N 1.971 124.776 122.820 -0.025 0.000 1.855 159 A HA -0.010 4.309 4.320 -0.001 0.000 0.215 159 A C 2.390 179.877 177.584 -0.162 0.000 1.191 159 A CA 1.345 53.312 52.037 -0.117 0.000 0.613 159 A CB -0.608 18.317 19.000 -0.125 0.000 0.829 159 A HN 0.458 nan 8.150 nan 0.000 0.442 160 E N -0.055 120.111 120.200 -0.057 0.000 2.152 160 E HA -0.034 4.315 4.350 -0.001 0.000 0.192 160 E C 2.290 178.932 176.600 0.069 0.000 0.983 160 E CA 1.046 57.453 56.400 0.011 0.000 0.818 160 E CB -0.503 29.276 29.700 0.132 0.000 0.758 160 E HN 0.556 nan 8.360 nan 0.000 0.467 161 A N 1.676 124.520 122.820 0.040 0.000 1.902 161 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 161 A C 2.448 179.981 177.584 -0.084 0.000 1.181 161 A CA 1.907 53.963 52.037 0.031 0.000 0.623 161 A CB -0.575 18.467 19.000 0.071 0.000 0.818 161 A HN 0.258 nan 8.150 nan 0.000 0.443 162 A N 0.101 122.811 122.820 -0.183 0.000 1.940 162 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 162 A C 2.208 179.647 177.584 -0.242 0.000 1.176 162 A CA 1.669 53.561 52.037 -0.241 0.000 0.631 162 A CB -0.460 18.381 19.000 -0.265 0.000 0.814 162 A HN 0.590 nan 8.150 nan 0.000 0.446 163 R N -2.461 117.837 120.500 -0.337 0.000 2.189 163 R HA 0.125 4.464 4.340 -0.001 0.000 0.218 163 R C -0.789 175.107 176.300 -0.673 0.000 1.074 163 R CA 0.521 56.256 56.100 -0.608 0.000 0.991 163 R CB -0.005 29.602 30.300 -1.155 0.000 0.883 163 R HN 0.465 nan 8.270 nan 0.000 0.457 164 F N -0.399 119.523 119.950 -0.046 0.000 2.585 164 F HA 0.269 4.795 4.527 -0.001 0.000 0.319 164 F C 0.841 176.667 175.800 0.043 0.000 1.165 164 F CA -1.212 56.813 58.000 0.042 0.000 0.949 164 F CB 1.758 40.814 39.000 0.092 0.000 1.218 164 F HN -0.361 nan 8.300 nan 0.000 0.453 165 K N 1.950 122.489 120.400 0.231 0.000 2.103 165 K HA -0.238 4.081 4.320 -0.001 0.000 0.207 165 K C 1.773 178.470 176.600 0.161 0.000 1.048 165 K CA 1.775 58.147 56.287 0.141 0.000 0.930 165 K CB -0.128 32.441 32.500 0.115 0.000 0.716 165 K HN 0.767 nan 8.250 nan 0.000 0.444 166 Y N 1.139 121.513 120.300 0.123 0.000 2.181 166 Y HA -0.179 4.369 4.550 -0.002 0.000 0.288 166 Y C 1.699 177.633 175.900 0.057 0.000 1.146 166 Y CA 1.661 59.801 58.100 0.067 0.000 1.164 166 Y CB -0.018 38.460 38.460 0.030 0.000 0.982 166 Y HN 0.015 nan 8.280 nan 0.000 0.515 167 I N 0.165 120.834 120.570 0.166 0.000 2.500 167 I HA -0.202 3.968 4.170 -0.001 0.000 0.252 167 I C 2.464 178.595 176.117 0.024 0.000 1.142 167 I CA 1.461 62.801 61.300 0.067 0.000 1.451 167 I CB -0.441 37.666 38.000 0.178 0.000 1.093 167 I HN 0.331 nan 8.210 nan 0.000 0.430 168 E N 1.270 121.510 120.200 0.067 0.000 2.077 168 E HA -0.289 4.060 4.350 -0.001 0.000 0.193 168 E C 2.088 178.735 176.600 0.079 0.000 0.989 168 E CA 1.448 57.912 56.400 0.106 0.000 0.800 168 E CB 0.026 29.734 29.700 0.014 0.000 0.746 168 E HN 0.550 nan 8.360 nan 0.000 0.452 169 Q N -0.096 119.678 119.800 -0.043 0.000 2.079 169 Q HA -0.150 4.189 4.340 -0.001 0.000 0.200 169 Q C 2.417 178.312 176.000 -0.175 0.000 0.974 169 Q CA 1.220 56.964 55.803 -0.098 0.000 0.840 169 Q CB -0.040 28.621 28.738 -0.129 0.000 0.898 169 Q HN 0.325 nan 8.270 nan 0.000 0.430 170 Q N 0.139 119.756 119.800 -0.304 0.000 2.156 170 Q HA -0.225 4.114 4.340 -0.001 0.000 0.211 170 Q C 2.044 177.946 176.000 -0.163 0.000 0.995 170 Q CA 1.201 56.846 55.803 -0.264 0.000 0.877 170 Q CB -0.132 28.434 28.738 -0.287 0.000 0.920 170 Q HN 0.428 nan 8.270 nan 0.000 0.416 171 I N 0.400 120.894 120.570 -0.127 0.000 2.406 171 I HA -0.172 3.998 4.170 -0.001 0.000 0.249 171 I C 2.292 178.239 176.117 -0.283 0.000 1.122 171 I CA 1.034 62.209 61.300 -0.208 0.000 1.431 171 I CB -1.112 36.740 38.000 -0.246 0.000 1.087 171 I HN 0.247 nan 8.210 nan 0.000 0.424 172 Q N 0.719 120.422 119.800 -0.161 0.000 2.135 172 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 172 Q C 2.002 177.908 176.000 -0.155 0.000 0.981 172 Q CA 1.475 57.203 55.803 -0.125 0.000 0.856 172 Q CB -0.029 28.713 28.738 0.008 0.000 0.902 172 Q HN 0.549 nan 8.270 nan 0.000 0.425 173 E N 0.128 120.249 120.200 -0.132 0.000 2.204 173 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 173 E C 0.764 177.285 176.600 -0.133 0.000 0.989 173 E CA 0.578 56.912 56.400 -0.111 0.000 0.824 173 E CB 0.116 29.756 29.700 -0.099 0.000 0.756 173 E HN 0.164 nan 8.360 nan 0.000 0.477 174 R N -0.014 120.380 120.500 -0.175 0.000 2.831 174 R HA 0.265 4.604 4.340 -0.001 0.000 0.337 174 R C 1.119 177.271 176.300 -0.247 0.000 1.200 174 R CA -0.090 55.911 56.100 -0.165 0.000 1.088 174 R CB 0.630 30.846 30.300 -0.142 0.000 1.397 174 R HN 0.029 nan 8.270 nan 0.000 0.581 175 A N -0.026 122.569 122.820 -0.374 0.000 1.969 175 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 175 A C 0.752 177.951 177.584 -0.642 0.000 1.169 175 A CA 1.190 52.844 52.037 -0.638 0.000 0.635 175 A CB -0.036 18.352 19.000 -1.020 0.000 0.810 175 A HN 0.413 nan 8.150 nan 0.000 0.445 176 Y N -2.151 118.129 120.300 -0.034 0.000 2.610 176 Y HA 0.413 4.962 4.550 -0.001 0.000 0.254 176 Y C 0.540 176.417 175.900 -0.039 0.000 1.110 176 Y CA -0.463 57.618 58.100 -0.031 0.000 1.238 176 Y CB 0.509 38.956 38.460 -0.022 0.000 1.322 176 Y HN 0.231 nan 8.280 nan 0.000 0.547 177 R N 0.997 121.515 120.500 0.030 0.000 2.510 177 R HA 0.268 4.607 4.340 -0.001 0.000 0.287 177 R C -1.676 174.603 176.300 -0.034 0.000 1.084 177 R CA -0.491 55.614 56.100 0.007 0.000 0.934 177 R CB 1.025 31.336 30.300 0.019 0.000 1.201 177 R HN -0.079 nan 8.270 nan 0.000 0.431 178 D N 2.475 122.854 120.400 -0.036 0.000 2.362 178 D HA 0.128 4.768 4.640 -0.001 0.000 0.242 178 D C -0.423 175.852 176.300 -0.041 0.000 1.132 178 D CA 0.550 54.522 54.000 -0.047 0.000 0.907 178 D CB 1.301 42.077 40.800 -0.041 0.000 1.195 178 D HN 0.501 nan 8.370 nan 0.000 0.429 179 E N 0.200 120.372 120.200 -0.046 0.000 2.363 179 E HA 0.274 4.623 4.350 -0.001 0.000 0.281 179 E C -0.750 175.826 176.600 -0.041 0.000 0.953 179 E CA -0.839 55.538 56.400 -0.039 0.000 0.778 179 E CB 1.815 31.493 29.700 -0.038 0.000 1.220 179 E HN 0.211 nan 8.360 nan 0.000 0.431 180 V N 1.231 121.124 119.914 -0.035 0.000 3.061 180 V HA 0.216 4.335 4.120 -0.001 0.000 0.306 180 V C -2.198 173.875 176.094 -0.036 0.000 1.118 180 V CA -0.928 61.349 62.300 -0.038 0.000 1.231 180 V CB -0.370 31.432 31.823 -0.035 0.000 0.956 180 V HN 0.570 nan 8.190 nan 0.000 0.499 181 P HA 0.198 nan 4.420 nan 0.000 0.271 181 P C 0.024 177.318 177.300 -0.010 0.000 1.218 181 P CA -0.049 63.036 63.100 -0.026 0.000 0.780 181 P CB 0.660 32.337 31.700 -0.038 0.000 0.901 182 S N 0.932 116.648 115.700 0.027 0.000 2.576 182 S HA 0.010 4.479 4.470 -0.001 0.000 0.272 182 S C 1.552 176.161 174.600 0.014 0.000 1.352 182 S CA 0.135 58.360 58.200 0.042 0.000 1.021 182 S CB -0.343 62.929 63.200 0.120 0.000 0.887 182 S HN 0.540 nan 8.310 nan 0.000 0.542 183 S N 1.427 117.121 115.700 -0.009 0.000 2.419 183 S HA -0.107 4.362 4.470 -0.001 0.000 0.233 183 S C 1.905 176.468 174.600 -0.062 0.000 1.016 183 S CA 0.635 58.813 58.200 -0.036 0.000 0.974 183 S CB -1.102 62.076 63.200 -0.037 0.000 0.786 183 S HN 1.049 nan 8.310 nan 0.000 0.492 184 A N 2.076 124.854 122.820 -0.070 0.000 1.873 184 A HA -0.028 4.291 4.320 -0.001 0.000 0.215 184 A C 2.436 179.910 177.584 -0.184 0.000 1.186 184 A CA 1.979 53.900 52.037 -0.192 0.000 0.616 184 A CB -1.697 17.098 19.000 -0.341 0.000 0.823 184 A HN 0.511 nan 8.150 nan 0.000 0.442 185 T N 0.758 115.323 114.554 0.018 0.000 2.665 185 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 185 T C 1.793 176.451 174.700 -0.070 0.000 1.035 185 T CA 1.646 63.775 62.100 0.049 0.000 1.151 185 T CB -0.359 68.579 68.868 0.117 0.000 0.862 185 T HN 0.319 nan 8.240 nan 0.000 0.438 186 I N 1.138 121.664 120.570 -0.073 0.000 2.226 186 I HA -0.129 4.041 4.170 -0.001 0.000 0.245 186 I C 2.742 178.807 176.117 -0.088 0.000 1.100 186 I CA 1.170 62.412 61.300 -0.098 0.000 1.374 186 I CB -1.490 36.451 38.000 -0.098 0.000 1.057 186 I HN 0.254 nan 8.210 nan 0.000 0.413 187 S N 0.855 116.493 115.700 -0.103 0.000 2.368 187 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 187 S C 2.142 176.664 174.600 -0.130 0.000 1.030 187 S CA 1.207 59.349 58.200 -0.097 0.000 0.999 187 S CB -0.198 62.935 63.200 -0.112 0.000 0.844 187 S HN 0.361 nan 8.310 nan 0.000 0.459 188 L N 0.965 122.020 121.223 -0.279 0.000 2.056 188 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 188 L C 2.632 179.325 176.870 -0.295 0.000 1.078 188 L CA 1.576 56.072 54.840 -0.573 0.000 0.749 188 L CB -0.657 40.657 42.059 -1.242 0.000 0.901 188 L HN 0.366 nan 8.230 nan 0.000 0.433 189 E N 0.187 120.333 120.200 -0.090 0.000 2.085 189 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 189 E C 1.780 178.563 176.600 0.305 0.000 0.994 189 E CA 1.300 57.825 56.400 0.208 0.000 0.801 189 E CB -0.215 29.614 29.700 0.216 0.000 0.743 189 E HN 0.454 nan 8.360 nan 0.000 0.453 190 N N 0.073 118.884 118.700 0.185 0.000 2.459 190 N HA -0.019 4.720 4.740 -0.001 0.000 0.181 190 N C 1.051 176.680 175.510 0.198 0.000 1.046 190 N CA 0.624 53.789 53.050 0.191 0.000 0.904 190 N CB 0.262 38.807 38.487 0.098 0.000 0.964 190 N HN -0.039 nan 8.380 nan 0.000 0.444 191 S N -0.756 115.072 115.700 0.213 0.000 2.539 191 S HA 0.051 4.520 4.470 -0.001 0.000 0.221 191 S C 1.149 175.954 174.600 0.343 0.000 0.987 191 S CA -0.696 57.631 58.200 0.211 0.000 0.929 191 S CB 0.313 63.593 63.200 0.134 0.000 0.832 191 S HN 0.441 nan 8.310 nan 0.000 0.492 192 W N 3.070 124.540 121.300 0.283 0.000 2.332 192 W HA -0.179 4.480 4.660 -0.001 0.000 0.321 192 W C 2.182 178.771 176.519 0.117 0.000 1.219 192 W CA 1.678 59.205 57.345 0.304 0.000 1.277 192 W CB -0.822 28.813 29.460 0.292 0.000 1.161 192 W HN 0.190 nan 8.180 nan 0.000 0.476 193 S N 0.325 116.058 115.700 0.054 0.000 2.369 193 S HA -0.244 4.226 4.470 -0.001 0.000 0.225 193 S C 2.035 176.524 174.600 -0.185 0.000 1.043 193 S CA 1.968 60.050 58.200 -0.197 0.000 1.074 193 S CB -1.460 61.717 63.200 -0.037 0.000 0.962 193 S HN 0.538 nan 8.310 nan 0.000 0.433 194 G N 1.605 110.370 108.800 -0.057 0.000 2.599 194 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 194 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 194 G C 1.374 176.181 174.900 -0.155 0.000 1.193 194 G CA 1.240 46.296 45.100 -0.074 0.000 0.778 194 G HN 0.444 nan 8.290 nan 0.000 0.589 195 L N 0.217 121.388 121.223 -0.087 0.000 2.027 195 L HA -0.074 4.265 4.340 -0.001 0.000 0.206 195 L C 3.257 179.984 176.870 -0.239 0.000 1.074 195 L CA 1.238 56.011 54.840 -0.112 0.000 0.745 195 L CB -0.484 41.652 42.059 0.128 0.000 0.898 195 L HN 0.203 nan 8.230 nan 0.000 0.433 196 S N -0.343 115.167 115.700 -0.316 0.000 2.372 196 S HA -0.299 4.170 4.470 -0.001 0.000 0.227 196 S C 1.985 176.400 174.600 -0.309 0.000 1.044 196 S CA 1.842 59.802 58.200 -0.400 0.000 1.050 196 S CB -0.224 62.536 63.200 -0.733 0.000 0.901 196 S HN 0.310 nan 8.310 nan 0.000 0.447 197 K N 0.521 120.742 120.400 -0.298 0.000 2.002 197 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 197 K C 2.219 178.645 176.600 -0.288 0.000 1.048 197 K CA 1.250 57.390 56.287 -0.246 0.000 0.930 197 K CB -0.112 32.266 32.500 -0.202 0.000 0.714 197 K HN 0.217 nan 8.250 nan 0.000 0.438 198 Q N 0.463 119.984 119.800 -0.465 0.000 2.167 198 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 198 Q C 2.177 177.767 176.000 -0.682 0.000 0.970 198 Q CA 1.049 56.395 55.803 -0.761 0.000 0.855 198 Q CB -0.123 27.748 28.738 -1.445 0.000 0.911 198 Q HN 0.446 nan 8.270 nan 0.000 0.438 199 I N 0.713 121.003 120.570 -0.467 0.000 2.179 199 I HA -0.325 3.844 4.170 -0.001 0.000 0.242 199 I C 2.477 178.627 176.117 0.055 0.000 1.088 199 I CA 1.332 62.580 61.300 -0.086 0.000 1.357 199 I CB -0.199 37.802 38.000 0.002 0.000 1.051 199 I HN 0.222 nan 8.210 nan 0.000 0.409 200 Q N -0.047 119.732 119.800 -0.035 0.000 2.079 200 Q HA -0.190 4.150 4.340 -0.001 0.000 0.200 200 Q C 2.261 178.269 176.000 0.013 0.000 0.974 200 Q CA 1.267 57.068 55.803 -0.003 0.000 0.840 200 Q CB -0.067 28.631 28.738 -0.067 0.000 0.898 200 Q HN 0.312 nan 8.270 nan 0.000 0.430 201 L N 0.382 121.583 121.223 -0.036 0.000 2.046 201 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 201 L C 2.283 179.192 176.870 0.065 0.000 1.077 201 L CA 1.899 56.733 54.840 -0.010 0.000 0.747 201 L CB -1.224 40.803 42.059 -0.053 0.000 0.896 201 L HN 0.175 nan 8.230 nan 0.000 0.432 202 A N -1.257 121.632 122.820 0.116 0.000 1.997 202 A HA -0.225 4.095 4.320 -0.001 0.000 0.221 202 A C 1.295 179.052 177.584 0.288 0.000 1.172 202 A CA 0.955 53.126 52.037 0.222 0.000 0.645 202 A CB -0.689 18.458 19.000 0.245 0.000 0.813 202 A HN 0.538 nan 8.150 nan 0.000 0.454 203 Q N -1.368 118.603 119.800 0.285 0.000 2.281 203 Q HA 0.396 4.735 4.340 -0.001 0.000 0.267 203 Q C 0.938 176.984 176.000 0.076 0.000 1.053 203 Q CA 0.406 56.289 55.803 0.133 0.000 0.905 203 Q CB 0.362 29.091 28.738 -0.015 0.000 1.195 203 Q HN 0.756 nan 8.270 nan 0.000 0.398 204 G N 3.415 112.255 108.800 0.067 0.000 2.218 204 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 204 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 204 G C 0.352 175.286 174.900 0.056 0.000 0.994 204 G CA 0.050 45.176 45.100 0.044 0.000 0.637 204 G HN 0.682 nan 8.290 nan 0.000 0.505 205 N N 0.633 119.385 118.700 0.085 0.000 2.377 205 N HA 0.111 4.850 4.740 -0.001 0.000 0.259 205 N C 0.525 176.087 175.510 0.088 0.000 1.332 205 N CA 0.180 53.276 53.050 0.076 0.000 0.877 205 N CB -0.154 38.380 38.487 0.077 0.000 1.299 205 N HN 0.172 nan 8.380 nan 0.000 0.501 206 N N 0.753 119.514 118.700 0.101 0.000 2.758 206 N HA -0.170 4.570 4.740 -0.001 0.000 0.248 206 N C 0.723 176.299 175.510 0.111 0.000 1.076 206 N CA 1.234 54.344 53.050 0.099 0.000 0.696 206 N CB -1.598 36.923 38.487 0.057 0.000 0.979 206 N HN 0.675 nan 8.380 nan 0.000 0.550 207 G N -2.223 106.687 108.800 0.183 0.000 2.166 207 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.260 207 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.260 207 G C 0.142 175.044 174.900 0.004 0.000 0.986 207 G CA 0.586 45.717 45.100 0.052 0.000 0.683 207 G HN 0.487 nan 8.290 nan 0.000 0.527 208 V N 1.753 121.709 119.914 0.070 0.000 2.439 208 V HA 0.577 4.696 4.120 -0.001 0.000 0.282 208 V C 0.664 176.895 176.094 0.229 0.000 1.039 208 V CA -1.096 61.244 62.300 0.067 0.000 0.913 208 V CB 1.073 32.920 31.823 0.039 0.000 0.983 208 V HN 0.154 nan 8.190 nan 0.000 0.460 209 F N 4.701 124.630 119.950 -0.034 0.000 2.538 209 F HA 0.320 4.846 4.527 -0.002 0.000 0.371 209 F C 1.668 177.460 175.800 -0.014 0.000 1.087 209 F CA -0.570 57.415 58.000 -0.025 0.000 1.250 209 F CB 0.344 39.328 39.000 -0.028 0.000 1.110 209 F HN 0.490 nan 8.300 nan 0.000 0.570 210 R N 1.154 121.734 120.500 0.134 0.000 2.091 210 R HA -0.091 4.248 4.340 -0.001 0.000 0.238 210 R C 0.331 176.674 176.300 0.071 0.000 1.136 210 R CA 1.119 57.259 56.100 0.067 0.000 0.959 210 R CB -0.643 29.666 30.300 0.015 0.000 0.856 210 R HN 0.493 nan 8.270 nan 0.000 0.437 211 T N 2.298 116.899 114.554 0.079 0.000 2.879 211 T HA 0.370 4.720 4.350 -0.001 0.000 0.290 211 T C -2.655 172.140 174.700 0.159 0.000 0.993 211 T CA -1.427 60.720 62.100 0.079 0.000 0.975 211 T CB 2.805 71.689 68.868 0.028 0.000 0.981 211 T HN -0.107 nan 8.240 nan 0.000 0.439 212 P HA 0.278 nan 4.420 nan 0.000 0.269 212 P C -0.514 176.898 177.300 0.188 0.000 1.215 212 P CA -0.286 62.940 63.100 0.210 0.000 0.780 212 P CB 0.390 32.145 31.700 0.092 0.000 0.898 213 T N 1.717 116.422 114.554 0.252 0.000 2.758 213 T HA 0.302 4.651 4.350 -0.001 0.000 0.285 213 T C -0.182 174.577 174.700 0.099 0.000 0.981 213 T CA -0.385 61.815 62.100 0.166 0.000 0.965 213 T CB 0.363 69.362 68.868 0.217 0.000 0.927 213 T HN -0.001 nan 8.240 nan 0.000 0.448 214 V N 6.171 126.119 119.914 0.058 0.000 2.432 214 V HA 0.425 4.544 4.120 -0.001 0.000 0.271 214 V C 0.087 176.189 176.094 0.013 0.000 1.046 214 V CA -0.389 61.926 62.300 0.026 0.000 0.945 214 V CB 0.602 32.435 31.823 0.015 0.000 0.992 214 V HN 0.699 nan 8.190 nan 0.000 0.471 215 L N 4.763 125.980 121.223 -0.009 0.000 2.279 215 L HA 0.685 5.024 4.340 -0.001 0.000 0.262 215 L C -0.585 176.249 176.870 -0.059 0.000 1.019 215 L CA -1.074 53.741 54.840 -0.042 0.000 0.823 215 L CB 2.326 44.348 42.059 -0.061 0.000 1.358 215 L HN 0.279 nan 8.230 nan 0.000 0.432 216 V N 0.259 120.122 119.914 -0.085 0.000 2.472 216 V HA 0.242 4.361 4.120 -0.001 0.000 0.290 216 V C -0.579 175.436 176.094 -0.132 0.000 1.037 216 V CA -0.705 61.541 62.300 -0.089 0.000 0.908 216 V CB 1.596 33.373 31.823 -0.077 0.000 0.985 216 V HN 0.822 nan 8.190 nan 0.000 0.454 217 D N 2.484 122.818 120.400 -0.110 0.000 2.478 217 D HA 0.301 4.941 4.640 -0.001 0.000 0.263 217 D C 1.148 177.377 176.300 -0.118 0.000 1.153 217 D CA -0.447 53.470 54.000 -0.137 0.000 1.038 217 D CB 0.727 41.472 40.800 -0.092 0.000 1.120 217 D HN 0.283 nan 8.370 nan 0.000 0.564 218 S N -0.195 115.442 115.700 -0.105 0.000 2.369 218 S HA -0.248 4.222 4.470 -0.001 0.000 0.225 218 S C 1.555 176.160 174.600 0.008 0.000 1.043 218 S CA 1.385 59.583 58.200 -0.005 0.000 1.074 218 S CB -0.506 62.734 63.200 0.068 0.000 0.962 218 S HN 0.526 nan 8.310 nan 0.000 0.433 219 K N 0.583 120.981 120.400 -0.003 0.000 2.360 219 K HA -0.036 4.283 4.320 -0.001 0.000 0.201 219 K C 1.482 178.075 176.600 -0.011 0.000 1.046 219 K CA 0.709 56.994 56.287 -0.003 0.000 0.940 219 K CB -0.296 32.200 32.500 -0.006 0.000 0.748 219 K HN 0.614 nan 8.250 nan 0.000 0.465 220 G N 0.435 109.222 108.800 -0.023 0.000 2.211 220 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.201 220 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.201 220 G C -0.190 174.692 174.900 -0.029 0.000 0.997 220 G CA -0.390 44.695 45.100 -0.025 0.000 0.652 220 G HN 0.222 nan 8.290 nan 0.000 0.500 221 N N 0.132 118.813 118.700 -0.031 0.000 2.384 221 N HA 0.623 5.362 4.740 -0.001 0.000 0.301 221 N C 0.436 175.925 175.510 -0.036 0.000 1.133 221 N CA -0.754 52.279 53.050 -0.029 0.000 0.853 221 N CB 1.441 39.915 38.487 -0.022 0.000 1.241 221 N HN 0.600 nan 8.380 nan 0.000 0.502 222 R N 0.373 120.854 120.500 -0.031 0.000 2.758 222 R HA 0.332 4.671 4.340 -0.001 0.000 0.263 222 R C -0.840 175.441 176.300 -0.032 0.000 1.010 222 R CA 0.006 56.088 56.100 -0.031 0.000 1.114 222 R CB 0.250 30.537 30.300 -0.021 0.000 0.985 222 R HN 0.214 nan 8.270 nan 0.000 0.439 223 V N 2.507 122.400 119.914 -0.034 0.000 2.969 223 V HA 0.243 4.363 4.120 -0.001 0.000 0.304 223 V C -1.511 174.566 176.094 -0.028 0.000 1.192 223 V CA -0.652 61.627 62.300 -0.036 0.000 0.962 223 V CB 2.265 34.059 31.823 -0.048 0.000 1.045 223 V HN 0.964 nan 8.190 nan 0.000 0.428 224 Q N 4.741 124.523 119.800 -0.030 0.000 2.307 224 Q HA 0.591 4.930 4.340 -0.001 0.000 0.262 224 Q C -1.224 174.748 176.000 -0.046 0.000 0.961 224 Q CA -0.701 55.090 55.803 -0.021 0.000 0.882 224 Q CB 1.598 30.325 28.738 -0.018 0.000 1.264 224 Q HN 0.660 nan 8.270 nan 0.000 0.446 225 I N 3.609 124.162 120.570 -0.028 0.000 2.336 225 I HA 0.200 4.369 4.170 -0.001 0.000 0.292 225 I C 0.970 176.939 176.117 -0.246 0.000 0.991 225 I CA -0.146 61.084 61.300 -0.117 0.000 1.227 225 I CB 1.022 39.028 38.000 0.009 0.000 1.366 225 I HN 0.832 nan 8.210 nan 0.000 0.466 226 T N 1.506 115.760 114.554 -0.500 0.000 2.986 226 T HA 0.245 4.594 4.350 -0.001 0.000 0.264 226 T C 0.341 174.545 174.700 -0.827 0.000 0.964 226 T CA -0.243 61.559 62.100 -0.497 0.000 0.895 226 T CB 0.332 69.074 68.868 -0.210 0.000 1.163 226 T HN 0.636 nan 8.240 nan 0.000 0.517 227 N N 0.501 118.572 118.700 -1.048 0.000 3.106 227 N HA 0.254 4.993 4.740 -0.001 0.000 0.253 227 N C 0.512 175.646 175.510 -0.627 0.000 1.506 227 N CA -0.150 52.459 53.050 -0.735 0.000 0.876 227 N CB 1.815 40.106 38.487 -0.328 0.000 1.452 227 N HN 0.074 nan 8.380 nan 0.000 0.542 228 V N -3.288 116.406 119.914 -0.367 0.000 3.623 228 V HA 0.041 4.160 4.120 -0.001 0.000 0.271 228 V C 1.953 177.913 176.094 -0.224 0.000 1.248 228 V CA 1.494 63.600 62.300 -0.324 0.000 1.156 228 V CB -1.267 30.120 31.823 -0.728 0.000 0.870 228 V HN 0.884 nan 8.190 nan 0.000 0.453 229 T N -2.431 112.008 114.554 -0.192 0.000 3.067 229 T HA 0.024 4.373 4.350 -0.001 0.000 0.261 229 T C 1.195 175.835 174.700 -0.099 0.000 1.110 229 T CA 0.908 62.939 62.100 -0.115 0.000 1.113 229 T CB -0.356 68.457 68.868 -0.092 0.000 0.917 229 T HN 0.568 nan 8.240 nan 0.000 0.499 230 S N 1.103 116.720 115.700 -0.138 0.000 2.552 230 S HA 0.053 4.523 4.470 -0.001 0.000 0.289 230 S C 1.452 176.025 174.600 -0.045 0.000 1.304 230 S CA -0.439 57.698 58.200 -0.105 0.000 1.063 230 S CB -0.094 63.014 63.200 -0.153 0.000 0.848 230 S HN 0.461 nan 8.310 nan 0.000 0.499 231 N N 2.735 121.421 118.700 -0.024 0.000 2.060 231 N HA -0.167 4.573 4.740 -0.001 0.000 0.195 231 N C 1.791 177.324 175.510 0.040 0.000 1.028 231 N CA 1.649 54.703 53.050 0.008 0.000 0.861 231 N CB -0.389 38.103 38.487 0.008 0.000 1.029 231 N HN 0.586 nan 8.380 nan 0.000 0.428 232 V N 1.311 121.250 119.914 0.042 0.000 2.453 232 V HA -0.186 3.934 4.120 -0.001 0.000 0.252 232 V C 2.064 178.243 176.094 0.142 0.000 1.068 232 V CA 1.522 63.884 62.300 0.103 0.000 1.070 232 V CB -0.151 31.734 31.823 0.103 0.000 0.664 232 V HN 0.089 nan 8.190 nan 0.000 0.461 233 V N 0.605 120.577 119.914 0.096 0.000 2.446 233 V HA -0.124 3.996 4.120 -0.001 0.000 0.244 233 V C 2.688 178.823 176.094 0.068 0.000 1.039 233 V CA 2.134 64.490 62.300 0.093 0.000 1.045 233 V CB -0.725 31.132 31.823 0.057 0.000 0.681 233 V HN 0.806 nan 8.190 nan 0.000 0.459 234 T N -2.965 111.616 114.554 0.044 0.000 2.978 234 T HA -0.029 4.320 4.350 -0.001 0.000 0.262 234 T C 1.715 176.448 174.700 0.054 0.000 1.063 234 T CA 1.479 63.603 62.100 0.041 0.000 1.140 234 T CB 0.074 68.954 68.868 0.020 0.000 0.886 234 T HN 0.398 nan 8.240 nan 0.000 0.470 235 S N 0.501 116.240 115.700 0.066 0.000 2.741 235 S HA 0.226 4.696 4.470 -0.001 0.000 0.245 235 S C 1.767 176.430 174.600 0.104 0.000 1.083 235 S CA -0.177 58.067 58.200 0.073 0.000 0.873 235 S CB -0.072 63.167 63.200 0.066 0.000 0.814 235 S HN 0.403 nan 8.310 nan 0.000 0.476 236 N N 1.733 120.518 118.700 0.141 0.000 2.322 236 N HA 0.201 4.941 4.740 -0.001 0.000 0.186 236 N C 0.472 176.142 175.510 0.265 0.000 1.037 236 N CA 0.252 53.434 53.050 0.219 0.000 0.869 236 N CB -0.169 38.467 38.487 0.248 0.000 1.036 236 N HN 0.332 nan 8.380 nan 0.000 0.439 237 I N 1.474 122.200 120.570 0.260 0.000 2.692 237 I HA -0.046 4.123 4.170 -0.001 0.000 0.284 237 I C 0.589 176.713 176.117 0.012 0.000 1.159 237 I CA 0.149 61.505 61.300 0.093 0.000 1.423 237 I CB 0.671 38.741 38.000 0.118 0.000 1.380 237 I HN 0.252 nan 8.210 nan 0.000 0.580 238 Q N 6.824 126.578 119.800 -0.078 0.000 2.211 238 Q HA 0.404 4.743 4.340 -0.001 0.000 0.242 238 Q C -0.958 175.004 176.000 -0.063 0.000 0.825 238 Q CA 0.252 56.017 55.803 -0.063 0.000 0.951 238 Q CB 1.261 29.949 28.738 -0.083 0.000 1.130 238 Q HN 0.551 nan 8.270 nan 0.000 0.496 239 L N 0.911 122.127 121.223 -0.012 0.000 2.513 239 L HA 0.497 4.836 4.340 -0.001 0.000 0.261 239 L C -1.129 175.861 176.870 0.200 0.000 0.945 239 L CA -0.502 54.383 54.840 0.075 0.000 0.848 239 L CB 2.315 44.437 42.059 0.105 0.000 1.334 239 L HN -0.140 nan 8.230 nan 0.000 0.407 240 L N 3.477 124.734 121.223 0.057 0.000 2.325 240 L HA 0.450 4.789 4.340 -0.001 0.000 0.281 240 L C -0.469 176.270 176.870 -0.218 0.000 1.004 240 L CA -0.812 53.952 54.840 -0.127 0.000 0.823 240 L CB 1.971 43.959 42.059 -0.118 0.000 1.236 240 L HN 0.376 nan 8.230 nan 0.000 0.415 241 L N 4.274 125.099 121.223 -0.663 0.000 2.462 241 L HA 0.123 4.463 4.340 -0.001 0.000 0.272 241 L C 0.512 177.180 176.870 -0.338 0.000 1.166 241 L CA 0.604 55.080 54.840 -0.607 0.000 0.880 241 L CB 0.209 41.626 42.059 -1.069 0.000 1.142 241 L HN 0.557 nan 8.230 nan 0.000 0.473 242 N N 2.164 120.752 118.700 -0.186 0.000 2.492 242 N HA -0.051 4.688 4.740 -0.001 0.000 0.262 242 N C 0.996 176.423 175.510 -0.138 0.000 1.202 242 N CA 0.759 53.730 53.050 -0.130 0.000 0.926 242 N CB 1.258 39.699 38.487 -0.077 0.000 1.078 242 N HN 0.825 nan 8.380 nan 0.000 0.454 243 T N 1.193 115.674 114.554 -0.123 0.000 2.977 243 T HA -0.088 4.262 4.350 -0.001 0.000 0.271 243 T C 1.421 176.069 174.700 -0.086 0.000 1.105 243 T CA 1.065 63.097 62.100 -0.114 0.000 1.116 243 T CB 0.017 68.827 68.868 -0.098 0.000 0.878 243 T HN 0.518 nan 8.240 nan 0.000 0.509 244 K N 1.403 121.759 120.400 -0.073 0.000 2.209 244 K HA 0.014 4.333 4.320 -0.001 0.000 0.204 244 K C 1.150 177.715 176.600 -0.059 0.000 1.048 244 K CA 1.059 57.311 56.287 -0.058 0.000 0.940 244 K CB -0.071 32.399 32.500 -0.050 0.000 0.729 244 K HN 0.344 nan 8.250 nan 0.000 0.451 245 N N 0.418 119.075 118.700 -0.071 0.000 2.279 245 N HA 0.183 4.922 4.740 -0.001 0.000 0.226 245 N C -0.171 175.295 175.510 -0.074 0.000 1.126 245 N CA 0.346 53.356 53.050 -0.066 0.000 0.846 245 N CB 0.482 38.933 38.487 -0.060 0.000 1.050 245 N HN 0.137 nan 8.380 nan 0.000 0.502 246 I N 0.000 120.522 120.570 -0.080 0.000 2.984 246 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 246 I CA 0.000 61.252 61.300 -0.079 0.000 1.566 246 I CB 0.000 37.931 38.000 -0.115 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494