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 2pk0_1_C DATA FIRST_RESID 0 DATA SEQUENCE YMEISLLTDI GQRRSNNQDF INQFENKAGV PLIILADGMG GHRAGNIASE DATA SEQUENCE MTVTDLGSDW AETDFSELSE IRDWMLVSIE TENRKIYELG QSDDYKGMGT DATA SEQUENCE TIEAVAIVGD NIIFAHVGDS RIGIVRQGEY HLLTSDHSLV NELVKAGQLT DATA SEQUENCE EEEAASHPQK NIITQSIGQA NPVEPDLGVH LLEEGDYLVV NSDGLTNMLS DATA SEQUENCE NADIATVLTQ EKTLDDKNQD LITLANHRGG LDNITVALVY VE 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 0 Y HA 0.000 nan 4.550 nan 0.000 0.201 0 Y C 0.000 175.863 175.900 -0.062 0.000 1.272 0 Y CA 0.000 58.075 58.100 -0.041 0.000 1.940 0 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 1 M N 2.839 122.466 119.600 0.045 0.000 2.044 1 M HA 0.312 4.792 4.480 -0.001 0.000 0.333 1 M C -0.453 175.861 176.300 0.023 0.000 1.004 1 M CA -0.187 55.080 55.300 -0.055 0.000 0.954 1 M CB 0.887 33.438 32.600 -0.082 0.000 1.468 1 M HN 0.295 nan 8.290 nan 0.000 0.414 2 E N 3.955 124.188 120.200 0.054 0.000 2.259 2 E HA 0.425 4.774 4.350 -0.001 0.000 0.281 2 E C -1.144 175.509 176.600 0.088 0.000 1.037 2 E CA -0.172 56.288 56.400 0.100 0.000 0.854 2 E CB 1.001 30.807 29.700 0.177 0.000 1.051 2 E HN 0.613 nan 8.360 nan 0.000 0.409 3 I N 3.382 123.986 120.570 0.057 0.000 2.389 3 I HA 0.159 4.329 4.170 -0.001 0.000 0.288 3 I C -0.202 175.929 176.117 0.023 0.000 0.999 3 I CA -0.532 60.789 61.300 0.036 0.000 1.129 3 I CB 1.874 39.881 38.000 0.011 0.000 1.288 3 I HN 0.322 nan 8.210 nan 0.000 0.444 4 S N 7.513 123.228 115.700 0.025 0.000 2.454 4 S HA 0.734 5.204 4.470 -0.001 0.000 0.306 4 S C -0.803 173.785 174.600 -0.019 0.000 1.100 4 S CA -0.545 57.657 58.200 0.004 0.000 1.087 4 S CB 0.760 63.969 63.200 0.015 0.000 1.019 4 S HN 0.438 nan 8.310 nan 0.000 0.480 5 L N 4.789 125.986 121.223 -0.042 0.000 2.356 5 L HA 0.728 5.068 4.340 -0.001 0.000 0.277 5 L C -1.149 175.680 176.870 -0.069 0.000 0.996 5 L CA -0.895 53.906 54.840 -0.065 0.000 0.822 5 L CB 1.731 43.729 42.059 -0.101 0.000 1.256 5 L HN 0.494 nan 8.230 nan 0.000 0.413 6 L N 2.214 123.398 121.223 -0.066 0.000 2.472 6 L HA 0.725 5.064 4.340 -0.001 0.000 0.260 6 L C -0.725 176.108 176.870 -0.062 0.000 0.963 6 L CA 0.191 54.994 54.840 -0.062 0.000 0.829 6 L CB 2.586 44.619 42.059 -0.045 0.000 1.348 6 L HN 0.549 nan 8.230 nan 0.000 0.408 7 T N 2.134 116.650 114.554 -0.063 0.000 2.900 7 T HA 0.670 5.020 4.350 -0.001 0.000 0.295 7 T C -1.951 172.731 174.700 -0.030 0.000 1.044 7 T CA -0.314 61.755 62.100 -0.051 0.000 0.995 7 T CB 1.350 70.172 68.868 -0.077 0.000 1.072 7 T HN 0.762 nan 8.240 nan 0.000 0.473 8 D N 2.448 122.838 120.400 -0.016 0.000 2.927 8 D HA 0.328 4.967 4.640 -0.001 0.000 0.219 8 D C 0.897 177.197 176.300 0.001 0.000 1.248 8 D CA -0.621 53.373 54.000 -0.009 0.000 0.861 8 D CB 1.395 42.188 40.800 -0.011 0.000 1.677 8 D HN 0.446 nan 8.370 nan 0.000 0.511 9 I N 2.378 122.950 120.570 0.003 0.000 2.493 9 I HA 0.129 4.299 4.170 -0.001 0.000 0.254 9 I C 1.017 177.137 176.117 0.004 0.000 1.160 9 I CA 1.629 62.932 61.300 0.006 0.000 1.445 9 I CB -0.482 37.519 38.000 0.002 0.000 1.086 9 I HN 0.730 nan 8.210 nan 0.000 0.433 10 G N -0.013 108.788 108.800 0.001 0.000 2.587 10 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.212 10 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.212 10 G C 0.047 174.946 174.900 -0.002 0.000 1.327 10 G CA 0.015 45.115 45.100 0.000 0.000 0.898 10 G HN 0.234 nan 8.290 nan 0.000 0.551 11 Q N -0.415 119.383 119.800 -0.004 0.000 2.391 11 Q HA 0.155 4.495 4.340 -0.001 0.000 0.211 11 Q C 2.506 178.503 176.000 -0.006 0.000 0.908 11 Q CA 0.820 56.619 55.803 -0.007 0.000 0.920 11 Q CB 0.412 29.142 28.738 -0.013 0.000 1.056 11 Q HN 0.533 nan 8.270 nan 0.000 0.523 12 R N -0.328 120.171 120.500 -0.002 0.000 2.310 12 R HA 0.217 4.556 4.340 -0.001 0.000 0.199 12 R C 0.537 176.840 176.300 0.007 0.000 0.891 12 R CA -0.076 56.026 56.100 0.002 0.000 1.060 12 R CB 0.522 30.824 30.300 0.004 0.000 1.188 12 R HN -0.022 nan 8.270 nan 0.000 0.607 13 R N 1.213 121.719 120.500 0.009 0.000 2.594 13 R HA 0.156 4.495 4.340 -0.001 0.000 0.272 13 R C 1.021 177.312 176.300 -0.015 0.000 1.074 13 R CA 0.096 56.206 56.100 0.015 0.000 1.105 13 R CB 0.547 30.863 30.300 0.025 0.000 1.008 13 R HN 0.031 nan 8.270 nan 0.000 0.472 14 S N 1.366 117.043 115.700 -0.039 0.000 2.461 14 S HA -0.063 4.407 4.470 -0.001 0.000 0.228 14 S C 0.781 175.263 174.600 -0.196 0.000 1.005 14 S CA 0.604 58.711 58.200 -0.155 0.000 0.942 14 S CB -0.197 62.815 63.200 -0.314 0.000 0.776 14 S HN 0.756 nan 8.310 nan 0.000 0.514 15 N N 0.696 119.324 118.700 -0.120 0.000 2.825 15 N HA 0.137 4.877 4.740 -0.001 0.000 0.253 15 N C -1.975 173.540 175.510 0.008 0.000 1.426 15 N CA -0.753 52.261 53.050 -0.060 0.000 0.851 15 N CB 0.359 38.803 38.487 -0.070 0.000 1.470 15 N HN -0.142 nan 8.380 nan 0.000 0.517 16 N N 0.310 119.027 118.700 0.029 0.000 2.406 16 N HA 0.161 4.901 4.740 -0.001 0.000 0.251 16 N C -0.365 175.197 175.510 0.085 0.000 1.069 16 N CA 0.184 53.267 53.050 0.055 0.000 0.947 16 N CB 0.487 39.007 38.487 0.056 0.000 1.111 16 N HN 0.514 nan 8.380 nan 0.000 0.497 17 Q N 0.957 120.810 119.800 0.089 0.000 2.247 17 Q HA 0.125 4.465 4.340 -0.001 0.000 0.204 17 Q C -0.649 175.422 176.000 0.119 0.000 0.872 17 Q CA -0.170 55.695 55.803 0.103 0.000 0.951 17 Q CB 0.561 29.356 28.738 0.095 0.000 1.099 17 Q HN 0.584 nan 8.270 nan 0.000 0.501 18 D N -0.120 120.351 120.400 0.119 0.000 2.354 18 D HA 0.298 4.937 4.640 -0.001 0.000 0.247 18 D C -1.016 175.429 176.300 0.242 0.000 1.138 18 D CA 0.199 54.279 54.000 0.133 0.000 0.958 18 D CB 0.786 41.632 40.800 0.077 0.000 1.144 18 D HN -0.109 nan 8.370 nan 0.000 0.458 19 F N 0.474 120.447 119.950 0.038 0.000 2.619 19 F HA 0.560 5.087 4.527 -0.001 0.000 0.308 19 F C -1.407 174.420 175.800 0.045 0.000 1.097 19 F CA -0.837 57.189 58.000 0.043 0.000 0.953 19 F CB 1.378 40.411 39.000 0.056 0.000 1.287 19 F HN 0.179 nan 8.300 nan 0.000 0.446 20 I N 4.633 124.916 120.570 -0.478 0.000 2.752 20 I HA 0.483 4.653 4.170 -0.001 0.000 0.295 20 I C -1.883 174.008 176.117 -0.377 0.000 1.219 20 I CA -0.350 60.800 61.300 -0.251 0.000 1.030 20 I CB 1.831 39.730 38.000 -0.168 0.000 1.259 20 I HN 0.674 nan 8.210 nan 0.000 0.423 21 N N 4.461 123.058 118.700 -0.171 0.000 2.710 21 N HA 0.363 5.103 4.740 -0.001 0.000 0.257 21 N C -2.014 173.256 175.510 -0.401 0.000 1.327 21 N CA -0.530 52.331 53.050 -0.315 0.000 0.861 21 N CB 2.343 40.641 38.487 -0.315 0.000 1.532 21 N HN 0.641 nan 8.380 nan 0.000 0.499 22 Q N 0.938 120.396 119.800 -0.570 0.000 2.309 22 Q HA 0.699 5.039 4.340 -0.001 0.000 0.264 22 Q C -1.228 174.323 176.000 -0.748 0.000 1.008 22 Q CA -0.524 54.999 55.803 -0.467 0.000 0.853 22 Q CB 1.850 30.466 28.738 -0.203 0.000 1.314 22 Q HN 0.402 nan 8.270 nan 0.000 0.448 23 F N -0.339 119.634 119.950 0.038 0.000 2.675 23 F HA 0.569 5.096 4.527 -0.001 0.000 0.324 23 F C -0.504 175.407 175.800 0.186 0.000 1.106 23 F CA -0.958 57.113 58.000 0.117 0.000 0.970 23 F CB 2.433 41.533 39.000 0.166 0.000 1.385 23 F HN 0.696 nan 8.300 nan 0.000 0.489 24 E N 1.344 121.826 120.200 0.470 0.000 2.291 24 E HA 0.254 4.603 4.350 -0.001 0.000 0.276 24 E C -1.396 175.335 176.600 0.219 0.000 0.896 24 E CA -0.822 55.801 56.400 0.372 0.000 0.774 24 E CB 1.380 31.196 29.700 0.193 0.000 1.227 24 E HN 0.684 nan 8.360 nan 0.000 0.413 25 N N 3.167 121.889 118.700 0.037 0.000 2.374 25 N HA 0.079 4.818 4.740 -0.001 0.000 0.284 25 N C 0.200 175.565 175.510 -0.242 0.000 1.280 25 N CA -0.194 52.609 53.050 -0.410 0.000 0.963 25 N CB 0.390 38.206 38.487 -1.118 0.000 1.141 25 N HN 0.439 nan 8.380 nan 0.000 0.565 26 K N -1.303 118.908 120.400 -0.314 0.000 2.505 26 K HA 0.204 4.524 4.320 -0.001 0.000 0.192 26 K C 0.338 176.843 176.600 -0.158 0.000 1.025 26 K CA 0.369 56.536 56.287 -0.200 0.000 1.086 26 K CB 0.043 32.418 32.500 -0.209 0.000 0.840 26 K HN 0.607 nan 8.250 nan 0.000 0.514 27 A N -0.130 122.591 122.820 -0.165 0.000 2.470 27 A HA 0.345 4.664 4.320 -0.001 0.000 0.251 27 A C 1.080 178.643 177.584 -0.036 0.000 1.245 27 A CA 0.283 52.263 52.037 -0.095 0.000 0.932 27 A CB 0.205 19.144 19.000 -0.102 0.000 1.037 27 A HN 0.274 nan 8.150 nan 0.000 0.522 28 G N -0.914 107.872 108.800 -0.024 0.000 2.137 28 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.237 28 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.237 28 G C 0.019 174.967 174.900 0.080 0.000 1.002 28 G CA 0.179 45.297 45.100 0.030 0.000 0.702 28 G HN 0.841 nan 8.290 nan 0.000 0.515 29 V N 2.645 122.626 119.914 0.111 0.000 2.350 29 V HA 0.436 4.555 4.120 -0.001 0.000 0.276 29 V C -1.497 174.812 176.094 0.359 0.000 1.028 29 V CA -1.659 60.769 62.300 0.215 0.000 0.860 29 V CB 1.603 33.575 31.823 0.248 0.000 0.990 29 V HN 0.195 nan 8.190 nan 0.000 0.453 30 P HA 0.185 nan 4.420 nan 0.000 0.271 30 P C -0.842 176.507 177.300 0.082 0.000 1.216 30 P CA -0.253 62.958 63.100 0.185 0.000 0.771 30 P CB 1.140 32.896 31.700 0.093 0.000 0.864 31 L N 4.894 126.082 121.223 -0.058 0.000 2.356 31 L HA 0.500 4.840 4.340 -0.001 0.000 0.277 31 L C -0.779 176.046 176.870 -0.074 0.000 0.996 31 L CA -0.625 54.004 54.840 -0.351 0.000 0.822 31 L CB 1.128 42.503 42.059 -1.140 0.000 1.256 31 L HN 0.224 nan 8.230 nan 0.000 0.413 32 I N 6.246 126.787 120.570 -0.049 0.000 2.362 32 I HA 0.443 4.612 4.170 -0.001 0.000 0.289 32 I C -0.637 175.517 176.117 0.061 0.000 0.994 32 I CA -0.273 61.034 61.300 0.011 0.000 1.158 32 I CB 1.399 39.395 38.000 -0.007 0.000 1.315 32 I HN 0.440 nan 8.210 nan 0.000 0.451 33 I N 7.280 127.931 120.570 0.136 0.000 2.410 33 I HA 0.417 4.587 4.170 -0.001 0.000 0.286 33 I C -0.707 175.491 176.117 0.135 0.000 1.009 33 I CA -0.507 60.889 61.300 0.160 0.000 1.111 33 I CB 1.782 39.933 38.000 0.250 0.000 1.262 33 I HN 0.425 nan 8.210 nan 0.000 0.443 34 L N 6.437 127.718 121.223 0.097 0.000 2.317 34 L HA 0.924 5.264 4.340 -0.001 0.000 0.281 34 L C -0.493 176.438 176.870 0.102 0.000 1.024 34 L CA -0.156 54.733 54.840 0.081 0.000 0.810 34 L CB 1.460 43.546 42.059 0.045 0.000 1.240 34 L HN 0.772 nan 8.230 nan 0.000 0.427 35 A N 3.021 125.914 122.820 0.122 0.000 2.449 35 A HA 0.526 4.846 4.320 -0.001 0.000 0.302 35 A C -1.765 175.883 177.584 0.107 0.000 1.048 35 A CA -0.563 51.544 52.037 0.116 0.000 0.708 35 A CB 1.541 20.625 19.000 0.141 0.000 1.274 35 A HN 0.625 nan 8.150 nan 0.000 0.410 36 D N 2.069 122.516 120.400 0.078 0.000 2.461 36 D HA 0.500 5.140 4.640 -0.001 0.000 0.240 36 D C 0.465 176.804 176.300 0.066 0.000 1.094 36 D CA 0.193 54.235 54.000 0.071 0.000 0.868 36 D CB 1.098 41.930 40.800 0.053 0.000 1.062 36 D HN 0.725 nan 8.370 nan 0.000 0.530 37 G N 2.899 111.744 108.800 0.075 0.000 2.539 37 G HA2 0.550 4.509 3.960 -0.001 0.000 0.258 37 G HA3 0.550 4.509 3.960 -0.001 0.000 0.258 37 G C 0.152 175.088 174.900 0.060 0.000 1.202 37 G CA -0.457 44.682 45.100 0.064 0.000 0.851 37 G HN 0.613 nan 8.290 nan 0.000 0.556 38 M N 0.355 119.986 119.600 0.053 0.000 2.575 38 M HA 0.814 5.294 4.480 -0.001 0.000 0.284 38 M C -0.012 176.317 176.300 0.047 0.000 1.253 38 M CA -0.123 55.207 55.300 0.050 0.000 0.861 38 M CB 2.168 34.794 32.600 0.043 0.000 1.733 38 M HN 1.893 nan 8.290 nan 0.000 0.462 39 G N 0.410 109.233 108.800 0.038 0.000 2.362 39 G HA2 0.295 4.255 3.960 -0.001 0.000 0.517 39 G HA3 0.295 4.255 3.960 -0.001 0.000 0.517 39 G C -0.367 174.534 174.900 0.002 0.000 1.256 39 G CA -0.469 44.647 45.100 0.025 0.000 1.027 39 G HN 1.413 nan 8.290 nan 0.000 0.491 40 G N -1.423 107.363 108.800 -0.025 0.000 2.690 40 G HA2 0.399 4.359 3.960 -0.001 0.000 0.239 40 G HA3 0.399 4.359 3.960 -0.001 0.000 0.239 40 G C 1.065 175.956 174.900 -0.015 0.000 1.233 40 G CA 0.947 45.986 45.100 -0.102 0.000 0.847 40 G HN 0.832 nan 8.290 nan 0.000 0.588 41 H N 0.566 119.653 119.070 0.029 0.000 2.292 41 H HA -0.148 4.408 4.556 -0.001 0.000 0.292 41 H C 2.487 177.840 175.328 0.042 0.000 1.100 41 H CA 2.007 58.074 56.048 0.032 0.000 1.238 41 H CB -0.090 29.685 29.762 0.023 0.000 1.355 41 H HN 0.590 nan 8.280 nan 0.000 0.484 42 R N 0.491 121.094 120.500 0.171 0.000 2.073 42 R HA -0.021 4.318 4.340 -0.001 0.000 0.229 42 R C 2.452 178.836 176.300 0.140 0.000 1.120 42 R CA 0.993 57.172 56.100 0.131 0.000 0.967 42 R CB -0.108 30.257 30.300 0.107 0.000 0.862 42 R HN 0.288 nan 8.270 nan 0.000 0.436 43 A N 0.258 123.171 122.820 0.154 0.000 1.865 43 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 43 A C 2.317 179.962 177.584 0.100 0.000 1.191 43 A CA 1.880 54.030 52.037 0.188 0.000 0.623 43 A CB -1.277 17.834 19.000 0.184 0.000 0.826 43 A HN 0.554 nan 8.150 nan 0.000 0.444 44 G N -0.287 108.565 108.800 0.087 0.000 2.408 44 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 44 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 44 G C 1.442 176.380 174.900 0.063 0.000 1.150 44 G CA 1.306 46.448 45.100 0.069 0.000 0.776 44 G HN 0.664 nan 8.290 nan 0.000 0.542 45 N N 0.477 119.222 118.700 0.074 0.000 2.104 45 N HA -0.072 4.668 4.740 -0.001 0.000 0.190 45 N C 2.114 177.622 175.510 -0.003 0.000 1.024 45 N CA 1.266 54.350 53.050 0.056 0.000 0.853 45 N CB -0.253 38.275 38.487 0.069 0.000 1.008 45 N HN 0.382 nan 8.380 nan 0.000 0.424 46 I N 0.032 120.602 120.570 -0.001 0.000 2.202 46 I HA -0.182 3.988 4.170 -0.001 0.000 0.242 46 I C 2.290 178.356 176.117 -0.086 0.000 1.091 46 I CA 0.999 62.266 61.300 -0.055 0.000 1.368 46 I CB -0.398 37.582 38.000 -0.033 0.000 1.058 46 I HN 0.264 nan 8.210 nan 0.000 0.410 47 A N 0.551 123.341 122.820 -0.052 0.000 1.940 47 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 47 A C 2.471 180.036 177.584 -0.032 0.000 1.176 47 A CA 2.351 54.359 52.037 -0.047 0.000 0.631 47 A CB -0.729 18.262 19.000 -0.015 0.000 0.814 47 A HN 0.546 nan 8.150 nan 0.000 0.446 48 S N -0.637 115.055 115.700 -0.013 0.000 2.406 48 S HA -0.101 4.368 4.470 -0.001 0.000 0.224 48 S C 1.873 176.447 174.600 -0.043 0.000 1.030 48 S CA 1.122 59.342 58.200 0.034 0.000 0.958 48 S CB -0.292 62.974 63.200 0.111 0.000 0.811 48 S HN 0.699 nan 8.310 nan 0.000 0.489 49 E N 1.063 121.100 120.200 -0.273 0.000 2.046 49 E HA -0.097 4.253 4.350 -0.001 0.000 0.190 49 E C 2.200 178.564 176.600 -0.392 0.000 0.982 49 E CA 0.981 56.916 56.400 -0.775 0.000 0.800 49 E CB -0.322 28.812 29.700 -0.944 0.000 0.756 49 E HN 0.623 nan 8.360 nan 0.000 0.449 50 M N 0.412 119.880 119.600 -0.220 0.000 2.080 50 M HA -0.166 4.314 4.480 -0.001 0.000 0.260 50 M C 2.002 178.261 176.300 -0.069 0.000 1.068 50 M CA 2.113 57.336 55.300 -0.128 0.000 1.109 50 M CB -0.172 32.362 32.600 -0.111 0.000 1.342 50 M HN 0.106 nan 8.290 nan 0.000 0.405 51 T N 0.237 114.763 114.554 -0.046 0.000 2.684 51 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 51 T C 1.735 176.462 174.700 0.046 0.000 1.036 51 T CA 1.818 63.917 62.100 -0.003 0.000 1.148 51 T CB -0.515 68.360 68.868 0.011 0.000 0.863 51 T HN 0.280 nan 8.240 nan 0.000 0.436 52 V N 1.959 121.938 119.914 0.108 0.000 2.358 52 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 52 V C 3.067 179.298 176.094 0.228 0.000 1.047 52 V CA 2.148 64.601 62.300 0.256 0.000 1.035 52 V CB -1.231 30.905 31.823 0.522 0.000 0.658 52 V HN 0.739 nan 8.190 nan 0.000 0.452 53 T N -2.053 112.598 114.554 0.162 0.000 2.904 53 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 53 T C 1.483 176.179 174.700 -0.007 0.000 1.059 53 T CA 1.578 63.758 62.100 0.133 0.000 1.137 53 T CB -0.364 68.575 68.868 0.118 0.000 0.879 53 T HN 0.391 nan 8.240 nan 0.000 0.467 54 D N 0.508 120.903 120.400 -0.008 0.000 2.277 54 D HA 0.117 4.756 4.640 -0.001 0.000 0.208 54 D C 1.740 178.046 176.300 0.011 0.000 0.962 54 D CA 0.307 54.303 54.000 -0.006 0.000 0.865 54 D CB -0.053 40.742 40.800 -0.010 0.000 0.939 54 D HN 0.287 nan 8.370 nan 0.000 0.510 55 L N -0.030 121.194 121.223 0.001 0.000 2.202 55 L HA 0.218 4.558 4.340 -0.001 0.000 0.205 55 L C 2.350 179.256 176.870 0.059 0.000 1.083 55 L CA 0.986 55.894 54.840 0.114 0.000 0.790 55 L CB -0.922 41.202 42.059 0.109 0.000 0.942 55 L HN 0.019 nan 8.230 nan 0.000 0.452 56 G N -1.191 107.338 108.800 -0.452 0.000 2.422 56 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 56 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 56 G C 1.693 176.210 174.900 -0.638 0.000 1.140 56 G CA 1.036 45.307 45.100 -1.383 0.000 0.775 56 G HN 0.498 nan 8.290 nan 0.000 0.545 57 S N -0.075 115.468 115.700 -0.262 0.000 2.414 57 S HA -0.075 4.395 4.470 -0.001 0.000 0.227 57 S C 1.813 176.423 174.600 0.017 0.000 1.022 57 S CA 1.381 59.553 58.200 -0.046 0.000 0.958 57 S CB -0.197 63.009 63.200 0.009 0.000 0.797 57 S HN 0.306 nan 8.310 nan 0.000 0.493 58 D N 0.347 120.797 120.400 0.084 0.000 2.149 58 D HA -0.107 4.532 4.640 -0.001 0.000 0.201 58 D C 1.608 178.002 176.300 0.157 0.000 0.972 58 D CA 0.889 54.998 54.000 0.181 0.000 0.835 58 D CB -0.243 40.757 40.800 0.332 0.000 0.966 58 D HN 0.627 nan 8.370 nan 0.000 0.476 59 W N 1.829 123.093 121.300 -0.060 0.000 2.338 59 W HA -0.183 4.477 4.660 -0.000 0.000 0.304 59 W C 1.874 178.208 176.519 -0.309 0.000 1.212 59 W CA 1.714 58.830 57.345 -0.382 0.000 1.264 59 W CB -0.177 29.055 29.460 -0.381 0.000 1.142 59 W HN -0.040 nan 8.180 nan 0.000 0.512 60 A N 0.404 123.169 122.820 -0.092 0.000 2.172 60 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 60 A C 1.450 178.892 177.584 -0.236 0.000 1.154 60 A CA 1.307 53.263 52.037 -0.134 0.000 0.701 60 A CB -0.498 18.536 19.000 0.057 0.000 0.789 60 A HN 0.291 nan 8.150 nan 0.000 0.465 61 E N 0.499 120.551 120.200 -0.246 0.000 2.419 61 E HA 0.052 4.401 4.350 -0.001 0.000 0.190 61 E C 0.446 176.808 176.600 -0.397 0.000 1.040 61 E CA 0.535 56.791 56.400 -0.240 0.000 0.900 61 E CB -0.237 29.389 29.700 -0.123 0.000 1.054 61 E HN 0.691 nan 8.360 nan 0.000 0.462 62 T N -0.751 113.395 114.554 -0.680 0.000 2.944 62 T HA 0.358 4.708 4.350 -0.001 0.000 0.284 62 T C 0.332 174.466 174.700 -0.944 0.000 1.010 62 T CA -0.732 60.737 62.100 -1.052 0.000 1.025 62 T CB 1.656 69.493 68.868 -1.718 0.000 1.079 62 T HN -0.131 nan 8.240 nan 0.000 0.516 63 D N -0.832 118.986 120.400 -0.969 0.000 2.540 63 D HA 0.195 4.834 4.640 -0.001 0.000 0.229 63 D C -0.228 175.858 176.300 -0.356 0.000 1.250 63 D CA -0.607 53.075 54.000 -0.530 0.000 0.817 63 D CB -0.689 39.934 40.800 -0.296 0.000 1.060 63 D HN 0.570 nan 8.370 nan 0.000 0.508 64 F N 1.248 121.016 119.950 -0.305 0.000 2.490 64 F HA 0.300 4.826 4.527 -0.001 0.000 0.336 64 F C 1.650 177.365 175.800 -0.142 0.000 1.178 64 F CA -0.139 57.742 58.000 -0.198 0.000 1.301 64 F CB 1.010 39.891 39.000 -0.199 0.000 1.175 64 F HN -0.008 nan 8.300 nan 0.000 0.593 65 S N -1.863 113.926 115.700 0.148 0.000 2.733 65 S HA 0.131 4.601 4.470 -0.001 0.000 0.270 65 S C -0.370 174.288 174.600 0.096 0.000 1.062 65 S CA -0.595 57.662 58.200 0.096 0.000 1.256 65 S CB 0.065 63.296 63.200 0.053 0.000 1.187 65 S HN 0.532 nan 8.310 nan 0.000 0.666 66 E N 1.812 122.066 120.200 0.089 0.000 2.216 66 E HA 0.541 4.890 4.350 -0.001 0.000 0.279 66 E C 0.867 177.500 176.600 0.056 0.000 0.997 66 E CA -0.566 55.866 56.400 0.053 0.000 0.817 66 E CB 0.762 30.476 29.700 0.023 0.000 1.096 66 E HN 0.187 nan 8.360 nan 0.000 0.393 67 L N 2.170 123.421 121.223 0.046 0.000 2.081 67 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 67 L C 2.135 179.019 176.870 0.022 0.000 1.080 67 L CA 1.724 56.589 54.840 0.042 0.000 0.754 67 L CB -0.717 41.355 42.059 0.022 0.000 0.893 67 L HN 0.616 nan 8.230 nan 0.000 0.433 68 S N 0.329 116.028 115.700 -0.000 0.000 2.356 68 S HA -0.240 4.230 4.470 -0.001 0.000 0.223 68 S C 1.722 176.296 174.600 -0.043 0.000 1.032 68 S CA 1.361 59.549 58.200 -0.020 0.000 1.005 68 S CB -0.504 62.680 63.200 -0.026 0.000 0.867 68 S HN 0.698 nan 8.310 nan 0.000 0.449 69 E N 0.940 121.088 120.200 -0.086 0.000 2.299 69 E HA 0.079 4.428 4.350 -0.001 0.000 0.193 69 E C 2.070 178.537 176.600 -0.220 0.000 0.998 69 E CA 0.526 56.789 56.400 -0.229 0.000 0.851 69 E CB -0.471 28.992 29.700 -0.394 0.000 0.795 69 E HN 0.589 nan 8.360 nan 0.000 0.492 70 I N 1.454 122.028 120.570 0.007 0.000 2.252 70 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 70 I C 2.942 179.229 176.117 0.282 0.000 1.102 70 I CA 0.969 62.423 61.300 0.257 0.000 1.385 70 I CB -0.287 37.906 38.000 0.322 0.000 1.064 70 I HN 0.093 nan 8.210 nan 0.000 0.414 71 R N 1.020 121.602 120.500 0.137 0.000 2.091 71 R HA -0.220 4.120 4.340 -0.001 0.000 0.238 71 R C 1.800 178.148 176.300 0.081 0.000 1.136 71 R CA 2.006 58.160 56.100 0.092 0.000 0.959 71 R CB -0.232 30.083 30.300 0.025 0.000 0.856 71 R HN 0.335 nan 8.270 nan 0.000 0.437 72 D N -0.491 119.937 120.400 0.048 0.000 2.097 72 D HA -0.201 4.439 4.640 -0.001 0.000 0.197 72 D C 1.467 177.812 176.300 0.075 0.000 0.984 72 D CA 1.208 55.220 54.000 0.020 0.000 0.826 72 D CB -0.501 40.274 40.800 -0.042 0.000 0.973 72 D HN 0.356 nan 8.370 nan 0.000 0.460 73 W N 1.433 122.718 121.300 -0.026 0.000 2.318 73 W HA -0.207 4.452 4.660 -0.001 0.000 0.313 73 W C 2.446 179.043 176.519 0.129 0.000 1.221 73 W CA 1.650 59.056 57.345 0.101 0.000 1.266 73 W CB -0.368 29.262 29.460 0.284 0.000 1.150 73 W HN -0.119 nan 8.180 nan 0.000 0.496 74 M N -0.094 119.652 119.600 0.242 0.000 2.108 74 M HA -0.269 4.210 4.480 -0.001 0.000 0.261 74 M C 2.184 178.398 176.300 -0.142 0.000 1.066 74 M CA 1.795 57.091 55.300 -0.006 0.000 1.107 74 M CB -0.838 31.866 32.600 0.173 0.000 1.356 74 M HN 0.086 nan 8.290 nan 0.000 0.406 75 L N -0.481 120.702 121.223 -0.067 0.000 2.056 75 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 75 L C 2.502 179.298 176.870 -0.123 0.000 1.078 75 L CA 1.094 55.888 54.840 -0.075 0.000 0.749 75 L CB -0.613 41.423 42.059 -0.038 0.000 0.901 75 L HN 0.317 nan 8.230 nan 0.000 0.433 76 V N -4.518 115.301 119.914 -0.158 0.000 2.788 76 V HA -0.056 4.064 4.120 -0.001 0.000 0.251 76 V C 2.236 178.186 176.094 -0.240 0.000 1.068 76 V CA 1.505 63.709 62.300 -0.160 0.000 1.090 76 V CB 0.405 32.165 31.823 -0.105 0.000 0.710 76 V HN 0.290 nan 8.190 nan 0.000 0.467 77 S N 0.864 116.306 115.700 -0.431 0.000 2.355 77 S HA 0.042 4.511 4.470 -0.001 0.000 0.222 77 S C 1.818 176.240 174.600 -0.298 0.000 1.031 77 S CA 1.939 59.838 58.200 -0.501 0.000 0.993 77 S CB -0.412 62.170 63.200 -1.031 0.000 0.859 77 S HN 0.625 nan 8.310 nan 0.000 0.453 78 I N 1.343 121.761 120.570 -0.253 0.000 2.208 78 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 78 I C 2.683 178.735 176.117 -0.108 0.000 1.097 78 I CA 1.320 62.534 61.300 -0.143 0.000 1.363 78 I CB -0.204 37.737 38.000 -0.097 0.000 1.051 78 I HN 0.236 nan 8.210 nan 0.000 0.413 79 E N 0.676 120.810 120.200 -0.110 0.000 2.107 79 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 79 E C 2.134 178.690 176.600 -0.074 0.000 0.982 79 E CA 1.986 58.335 56.400 -0.084 0.000 0.809 79 E CB -0.250 29.404 29.700 -0.077 0.000 0.756 79 E HN 0.536 nan 8.360 nan 0.000 0.459 80 T N -2.002 112.500 114.554 -0.086 0.000 2.951 80 T HA -0.054 4.295 4.350 -0.001 0.000 0.268 80 T C 1.783 176.451 174.700 -0.054 0.000 1.073 80 T CA 1.132 63.194 62.100 -0.064 0.000 1.134 80 T CB -0.192 68.636 68.868 -0.065 0.000 0.884 80 T HN 0.002 nan 8.240 nan 0.000 0.479 81 E N 1.816 121.974 120.200 -0.071 0.000 2.152 81 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 81 E C 2.193 178.773 176.600 -0.033 0.000 0.983 81 E CA 0.715 57.083 56.400 -0.054 0.000 0.818 81 E CB -0.539 29.122 29.700 -0.065 0.000 0.758 81 E HN 0.642 nan 8.360 nan 0.000 0.467 82 N N -0.328 118.351 118.700 -0.036 0.000 2.120 82 N HA -0.234 4.506 4.740 -0.001 0.000 0.188 82 N C 2.052 177.571 175.510 0.015 0.000 1.024 82 N CA 1.947 54.986 53.050 -0.019 0.000 0.852 82 N CB -0.001 38.459 38.487 -0.046 0.000 1.003 82 N HN 0.161 nan 8.380 nan 0.000 0.424 83 R N 1.638 122.141 120.500 0.004 0.000 2.148 83 R HA -0.019 4.321 4.340 -0.001 0.000 0.223 83 R C 2.131 178.467 176.300 0.060 0.000 1.088 83 R CA 1.461 57.587 56.100 0.042 0.000 0.985 83 R CB -0.899 29.408 30.300 0.012 0.000 0.880 83 R HN 0.388 nan 8.270 nan 0.000 0.451 84 K N 0.018 120.429 120.400 0.018 0.000 2.031 84 K HA -0.000 4.319 4.320 -0.001 0.000 0.205 84 K C 1.944 178.537 176.600 -0.011 0.000 1.049 84 K CA 1.332 57.617 56.287 -0.004 0.000 0.939 84 K CB -0.074 32.411 32.500 -0.026 0.000 0.717 84 K HN 0.279 nan 8.250 nan 0.000 0.438 85 I N 0.816 121.385 120.570 -0.001 0.000 2.315 85 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 85 I C 2.305 178.439 176.117 0.029 0.000 1.117 85 I CA 1.210 62.502 61.300 -0.014 0.000 1.404 85 I CB -1.129 36.869 38.000 -0.004 0.000 1.071 85 I HN 0.252 nan 8.210 nan 0.000 0.419 86 Y N 2.316 122.592 120.300 -0.041 0.000 2.224 86 Y HA -0.282 4.267 4.550 -0.001 0.000 0.289 86 Y C 2.592 178.480 175.900 -0.020 0.000 1.146 86 Y CA 2.191 60.275 58.100 -0.026 0.000 1.182 86 Y CB -0.190 38.256 38.460 -0.023 0.000 0.983 86 Y HN 0.199 nan 8.280 nan 0.000 0.524 87 E N 0.461 120.631 120.200 -0.049 0.000 2.051 87 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 87 E C 2.157 178.674 176.600 -0.138 0.000 0.991 87 E CA 1.799 58.128 56.400 -0.119 0.000 0.799 87 E CB -0.751 28.936 29.700 -0.023 0.000 0.748 87 E HN 0.583 nan 8.360 nan 0.000 0.449 88 L N -0.243 120.909 121.223 -0.117 0.000 2.131 88 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 88 L C 2.217 179.046 176.870 -0.069 0.000 1.092 88 L CA 1.336 56.094 54.840 -0.137 0.000 0.759 88 L CB -0.627 41.263 42.059 -0.283 0.000 0.903 88 L HN 0.388 nan 8.230 nan 0.000 0.435 89 G N -1.592 107.145 108.800 -0.105 0.000 2.679 89 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.212 89 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.212 89 G C 1.356 176.187 174.900 -0.114 0.000 1.137 89 G CA -0.012 45.050 45.100 -0.062 0.000 0.787 89 G HN 0.312 nan 8.290 nan 0.000 0.534 90 Q N 0.231 119.917 119.800 -0.191 0.000 2.356 90 Q HA 0.224 4.564 4.340 -0.001 0.000 0.205 90 Q C 1.557 177.517 176.000 -0.066 0.000 0.901 90 Q CA 0.347 56.042 55.803 -0.179 0.000 0.938 90 Q CB 0.155 28.725 28.738 -0.279 0.000 1.081 90 Q HN 0.495 nan 8.270 nan 0.000 0.517 91 S N 1.038 116.742 115.700 0.006 0.000 2.585 91 S HA 0.087 4.557 4.470 -0.001 0.000 0.273 91 S C 0.698 175.313 174.600 0.024 0.000 1.339 91 S CA -0.258 57.975 58.200 0.055 0.000 1.028 91 S CB 0.500 nan 63.200 nan 0.000 0.906 91 S HN -0.111 nan 8.310 nan 0.000 0.528 92 D N 0.360 120.745 120.400 -0.026 0.000 2.269 92 D HA -0.027 4.613 4.640 -0.001 0.000 0.208 92 D C 0.630 176.855 176.300 -0.125 0.000 0.963 92 D CA 0.649 54.613 54.000 -0.060 0.000 0.864 92 D CB 0.166 40.932 40.800 -0.057 0.000 0.936 92 D HN 0.592 nan 8.370 nan 0.000 0.505 93 D N -0.852 119.404 120.400 -0.240 0.000 2.347 93 D HA -0.092 4.547 4.640 -0.001 0.000 0.215 93 D C 0.138 176.048 176.300 -0.651 0.000 0.976 93 D CA 0.567 54.257 54.000 -0.516 0.000 0.884 93 D CB 0.190 40.508 40.800 -0.804 0.000 0.915 93 D HN 0.388 nan 8.370 nan 0.000 0.526 94 Y N 0.359 120.638 120.300 -0.035 0.000 2.629 94 Y HA 0.261 4.810 4.550 -0.001 0.000 0.282 94 Y C 0.080 175.956 175.900 -0.040 0.000 0.994 94 Y CA -0.756 57.323 58.100 -0.034 0.000 1.126 94 Y CB 0.123 38.561 38.460 -0.035 0.000 1.187 94 Y HN -0.403 nan 8.280 nan 0.000 0.600 95 K N 0.518 120.946 120.400 0.047 0.000 2.412 95 K HA 0.356 4.676 4.320 -0.001 0.000 0.281 95 K C 1.110 177.727 176.600 0.028 0.000 1.027 95 K CA 0.957 57.257 56.287 0.022 0.000 0.989 95 K CB 0.373 32.867 32.500 -0.009 0.000 0.935 95 K HN 0.642 nan 8.250 nan 0.000 0.475 96 G N 2.869 111.687 108.800 0.030 0.000 2.143 96 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.248 96 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.248 96 G C 0.126 175.052 174.900 0.044 0.000 0.991 96 G CA -0.123 44.996 45.100 0.033 0.000 0.689 96 G HN 0.583 nan 8.290 nan 0.000 0.522 97 M N 0.494 120.127 119.600 0.055 0.000 2.248 97 M HA 0.494 4.974 4.480 -0.001 0.000 0.337 97 M C 0.829 177.156 176.300 0.044 0.000 1.121 97 M CA 1.683 57.015 55.300 0.053 0.000 1.155 97 M CB 0.537 33.168 32.600 0.052 0.000 1.514 97 M HN 0.919 nan 8.290 nan 0.000 0.452 98 G N 1.391 110.213 108.800 0.037 0.000 2.338 98 G HA2 0.431 4.391 3.960 -0.001 0.000 0.295 98 G HA3 0.431 4.391 3.960 -0.001 0.000 0.295 98 G C -1.788 173.131 174.900 0.032 0.000 1.461 98 G CA -0.472 44.650 45.100 0.037 0.000 0.817 98 G HN 0.737 nan 8.290 nan 0.000 0.556 99 T N -0.932 113.639 114.554 0.029 0.000 2.889 99 T HA 0.730 5.079 4.350 -0.001 0.000 0.315 99 T C 0.439 175.154 174.700 0.026 0.000 1.291 99 T CA 0.539 62.659 62.100 0.033 0.000 1.028 99 T CB 1.453 70.343 68.868 0.036 0.000 1.235 99 T HN 1.588 nan 8.240 nan 0.000 0.491 100 T N 1.558 116.130 114.554 0.030 0.000 2.788 100 T HA 0.765 5.115 4.350 -0.001 0.000 0.280 100 T C 0.010 174.725 174.700 0.025 0.000 0.984 100 T CA -0.643 61.467 62.100 0.015 0.000 0.972 100 T CB 0.768 69.643 68.868 0.011 0.000 1.039 100 T HN 0.669 nan 8.240 nan 0.000 0.530 101 I N -0.043 120.534 120.570 0.012 0.000 2.827 101 I HA 0.573 4.743 4.170 -0.001 0.000 0.298 101 I C -1.761 174.387 176.117 0.051 0.000 1.235 101 I CA -0.818 60.506 61.300 0.039 0.000 1.021 101 I CB 2.365 40.388 38.000 0.037 0.000 1.259 101 I HN 0.788 nan 8.210 nan 0.000 0.427 102 E N 5.146 125.396 120.200 0.083 0.000 2.409 102 E HA 0.605 4.954 4.350 -0.001 0.000 0.259 102 E C -1.413 175.251 176.600 0.106 0.000 0.932 102 E CA -0.351 56.114 56.400 0.108 0.000 0.809 102 E CB 1.776 31.529 29.700 0.088 0.000 1.341 102 E HN 0.578 nan 8.360 nan 0.000 0.405 103 A N 3.341 126.240 122.820 0.131 0.000 2.256 103 A HA 0.627 4.947 4.320 -0.001 0.000 0.317 103 A C -0.854 176.802 177.584 0.121 0.000 1.318 103 A CA -0.593 51.510 52.037 0.111 0.000 0.894 103 A CB 0.689 19.760 19.000 0.119 0.000 1.165 103 A HN 0.325 nan 8.150 nan 0.000 0.525 104 V N 2.170 122.125 119.914 0.067 0.000 2.409 104 V HA 0.695 4.815 4.120 -0.001 0.000 0.291 104 V C 0.429 176.524 176.094 0.001 0.000 1.020 104 V CA -0.388 61.962 62.300 0.083 0.000 0.848 104 V CB 1.254 33.118 31.823 0.067 0.000 0.990 104 V HN 1.089 nan 8.190 nan 0.000 0.430 105 A N 5.913 128.743 122.820 0.017 0.000 2.324 105 A HA 0.897 5.217 4.320 -0.001 0.000 0.330 105 A C -0.640 176.979 177.584 0.059 0.000 1.165 105 A CA -0.582 51.447 52.037 -0.013 0.000 0.813 105 A CB 0.769 19.755 19.000 -0.022 0.000 1.197 105 A HN 0.796 nan 8.150 nan 0.000 0.484 106 I N 2.568 123.177 120.570 0.064 0.000 2.330 106 I HA 0.438 4.608 4.170 -0.001 0.000 0.289 106 I C -0.535 175.630 176.117 0.081 0.000 1.001 106 I CA -0.638 60.696 61.300 0.056 0.000 1.193 106 I CB 1.671 39.683 38.000 0.020 0.000 1.345 106 I HN 0.380 nan 8.210 nan 0.000 0.461 107 V N 6.840 126.797 119.914 0.072 0.000 2.462 107 V HA 0.827 4.947 4.120 -0.001 0.000 0.288 107 V C 0.328 176.453 176.094 0.052 0.000 1.020 107 V CA 0.670 63.019 62.300 0.080 0.000 0.857 107 V CB 0.598 32.486 31.823 0.108 0.000 1.013 107 V HN 1.053 nan 8.190 nan 0.000 0.431 108 G N 6.097 114.929 108.800 0.053 0.000 2.543 108 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.286 108 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.286 108 G C 0.200 175.094 174.900 -0.009 0.000 1.153 108 G CA 0.609 45.738 45.100 0.049 0.000 0.968 108 G HN 0.849 nan 8.290 nan 0.000 0.544 109 D N 2.200 122.591 120.400 -0.014 0.000 2.424 109 D HA 0.238 4.878 4.640 -0.001 0.000 0.220 109 D C 0.245 176.526 176.300 -0.032 0.000 1.150 109 D CA 0.014 53.979 54.000 -0.058 0.000 0.831 109 D CB 0.040 40.819 40.800 -0.035 0.000 0.981 109 D HN 0.260 nan 8.370 nan 0.000 0.500 110 N N 0.981 119.678 118.700 -0.006 0.000 2.284 110 N HA 0.392 5.131 4.740 -0.001 0.000 0.300 110 N C -0.058 175.479 175.510 0.046 0.000 1.047 110 N CA -0.526 52.538 53.050 0.022 0.000 0.821 110 N CB 2.477 40.976 38.487 0.019 0.000 1.337 110 N HN 0.057 nan 8.380 nan 0.000 0.482 111 I N -1.257 119.363 120.570 0.084 0.000 2.577 111 I HA 0.660 4.830 4.170 -0.001 0.000 0.305 111 I C -0.311 175.886 176.117 0.133 0.000 0.986 111 I CA -0.921 60.450 61.300 0.118 0.000 1.189 111 I CB 1.838 39.930 38.000 0.153 0.000 1.355 111 I HN 0.403 nan 8.210 nan 0.000 0.476 112 I N 5.375 126.020 120.570 0.125 0.000 2.533 112 I HA 0.598 4.768 4.170 -0.001 0.000 0.290 112 I C -1.502 174.693 176.117 0.129 0.000 1.056 112 I CA -0.704 60.626 61.300 0.050 0.000 1.057 112 I CB 1.645 39.660 38.000 0.024 0.000 1.240 112 I HN 0.745 nan 8.210 nan 0.000 0.423 113 F N 5.915 125.901 119.950 0.060 0.000 2.588 113 F HA 0.949 5.476 4.527 -0.001 0.000 0.314 113 F C -0.910 174.940 175.800 0.084 0.000 1.069 113 F CA -0.981 57.056 58.000 0.062 0.000 0.931 113 F CB 1.375 40.403 39.000 0.047 0.000 1.260 113 F HN 0.441 nan 8.300 nan 0.000 0.465 114 A N 1.779 124.787 122.820 0.314 0.000 2.330 114 A HA 0.629 4.948 4.320 -0.001 0.000 0.313 114 A C -1.930 175.852 177.584 0.331 0.000 1.124 114 A CA -0.619 51.568 52.037 0.250 0.000 0.774 114 A CB 0.475 19.557 19.000 0.137 0.000 1.198 114 A HN 1.067 nan 8.150 nan 0.000 0.465 115 H N 1.139 120.355 119.070 0.243 0.000 2.589 115 H HA 0.686 5.241 4.556 -0.001 0.000 0.335 115 H C -1.774 173.660 175.328 0.176 0.000 1.019 115 H CA -0.550 55.604 56.048 0.177 0.000 1.213 115 H CB 1.527 31.392 29.762 0.172 0.000 1.472 115 H HN 0.385 nan 8.280 nan 0.000 0.508 116 V N 6.056 125.761 119.914 -0.349 0.000 2.524 116 V HA 0.700 4.820 4.120 -0.001 0.000 0.297 116 V C 0.605 176.541 176.094 -0.264 0.000 1.035 116 V CA 0.250 62.434 62.300 -0.194 0.000 0.867 116 V CB 0.828 32.629 31.823 -0.037 0.000 1.004 116 V HN 1.290 nan 8.190 nan 0.000 0.426 117 G N 4.899 113.609 108.800 -0.150 0.000 2.418 117 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.206 117 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.206 117 G C -0.201 174.646 174.900 -0.088 0.000 1.202 117 G CA 0.161 45.223 45.100 -0.062 0.000 1.061 117 G HN 0.878 nan 8.290 nan 0.000 0.563 118 D N 0.123 120.527 120.400 0.007 0.000 2.462 118 D HA 0.350 4.990 4.640 -0.001 0.000 0.221 118 D C 1.027 177.371 176.300 0.074 0.000 1.173 118 D CA 0.733 54.766 54.000 0.055 0.000 0.831 118 D CB 0.002 40.829 40.800 0.046 0.000 1.001 118 D HN 0.499 nan 8.370 nan 0.000 0.499 119 S N 0.072 115.823 115.700 0.086 0.000 2.634 119 S HA 0.533 5.002 4.470 -0.001 0.000 0.261 119 S C 0.327 174.996 174.600 0.115 0.000 1.271 119 S CA -0.567 57.685 58.200 0.086 0.000 0.985 119 S CB 1.279 64.522 63.200 0.072 0.000 0.968 119 S HN 0.152 nan 8.310 nan 0.000 0.568 120 R N -0.293 120.232 120.500 0.041 0.000 2.771 120 R HA 0.630 4.969 4.340 -0.001 0.000 0.274 120 R C -1.284 174.964 176.300 -0.086 0.000 0.987 120 R CA -0.494 55.587 56.100 -0.032 0.000 0.908 120 R CB 1.478 31.783 30.300 0.009 0.000 1.213 120 R HN 0.511 nan 8.270 nan 0.000 0.468 121 I N 0.800 121.240 120.570 -0.217 0.000 2.545 121 I HA 0.672 4.842 4.170 -0.001 0.000 0.292 121 I C 0.079 176.009 176.117 -0.313 0.000 1.040 121 I CA -0.704 60.417 61.300 -0.299 0.000 1.068 121 I CB 2.394 40.043 38.000 -0.585 0.000 1.251 121 I HN 0.748 nan 8.210 nan 0.000 0.424 122 G N 6.012 114.635 108.800 -0.295 0.000 2.692 122 G HA2 0.688 4.648 3.960 -0.001 0.000 0.291 122 G HA3 0.688 4.648 3.960 -0.001 0.000 0.291 122 G C -1.559 173.095 174.900 -0.409 0.000 1.423 122 G CA -0.413 44.365 45.100 -0.536 0.000 0.843 122 G HN 0.323 nan 8.290 nan 0.000 0.486 123 I N 0.918 121.212 120.570 -0.461 0.000 2.465 123 I HA 0.365 4.534 4.170 -0.001 0.000 0.291 123 I C -0.522 175.555 176.117 -0.066 0.000 1.014 123 I CA -0.854 60.324 61.300 -0.202 0.000 1.093 123 I CB 1.954 39.821 38.000 -0.222 0.000 1.267 123 I HN 0.115 nan 8.210 nan 0.000 0.431 124 V N 7.225 127.202 119.914 0.105 0.000 2.311 124 V HA 0.438 4.558 4.120 -0.001 0.000 0.275 124 V C 0.139 176.371 176.094 0.230 0.000 1.022 124 V CA -0.571 61.855 62.300 0.211 0.000 0.830 124 V CB 1.344 33.336 31.823 0.281 0.000 1.012 124 V HN 0.675 nan 8.190 nan 0.000 0.452 125 R N 4.337 124.961 120.500 0.208 0.000 2.621 125 R HA 0.541 4.880 4.340 -0.001 0.000 0.292 125 R C -0.000 176.402 176.300 0.170 0.000 0.969 125 R CA -0.270 55.926 56.100 0.160 0.000 0.887 125 R CB 1.168 31.541 30.300 0.121 0.000 1.180 125 R HN 0.713 nan 8.270 nan 0.000 0.450 126 Q N 0.911 120.789 119.800 0.130 0.000 1.669 126 Q HA -0.229 4.111 4.340 -0.001 0.000 0.383 126 Q C 0.358 176.433 176.000 0.124 0.000 0.879 126 Q CA 1.927 57.798 55.803 0.113 0.000 0.787 126 Q CB -1.613 27.185 28.738 0.101 0.000 3.896 126 Q HN 0.932 nan 8.270 nan 0.000 0.687 127 G N 1.223 110.080 108.800 0.095 0.000 3.959 127 G HA2 0.405 4.364 3.960 -0.001 0.000 0.298 127 G HA3 0.405 4.364 3.960 -0.001 0.000 0.298 127 G C -0.419 174.517 174.900 0.060 0.000 1.211 127 G CA 0.160 45.306 45.100 0.077 0.000 1.001 127 G HN 0.190 nan 8.290 nan 0.000 0.561 128 E N 0.065 120.311 120.200 0.077 0.000 2.263 128 E HA 0.344 4.694 4.350 -0.001 0.000 0.268 128 E C -1.692 174.892 176.600 -0.026 0.000 0.884 128 E CA -0.957 55.444 56.400 0.001 0.000 0.766 128 E CB 2.133 31.822 29.700 -0.018 0.000 1.196 128 E HN 0.229 nan 8.360 nan 0.000 0.416 129 Y N 4.109 124.287 120.300 -0.204 0.000 2.313 129 Y HA 0.242 4.792 4.550 -0.001 0.000 0.332 129 Y C -0.755 174.936 175.900 -0.349 0.000 1.071 129 Y CA -0.212 57.786 58.100 -0.171 0.000 1.169 129 Y CB 0.674 39.069 38.460 -0.109 0.000 1.192 129 Y HN 0.485 nan 8.280 nan 0.000 0.487 130 H N 7.835 126.639 119.070 -0.444 0.000 2.708 130 H HA 0.200 4.755 4.556 -0.001 0.000 0.320 130 H C -1.199 173.792 175.328 -0.562 0.000 0.991 130 H CA -0.866 54.985 56.048 -0.328 0.000 1.243 130 H CB 1.791 31.430 29.762 -0.205 0.000 1.446 130 H HN 0.649 nan 8.280 nan 0.000 0.502 131 L N 4.374 125.462 121.223 -0.225 0.000 2.361 131 L HA 0.106 4.445 4.340 -0.001 0.000 0.278 131 L C 0.244 177.021 176.870 -0.156 0.000 1.113 131 L CA 0.176 54.911 54.840 -0.175 0.000 0.849 131 L CB 0.252 42.368 42.059 0.095 0.000 1.155 131 L HN 0.609 nan 8.230 nan 0.000 0.452 132 L N 3.713 124.789 121.223 -0.245 0.000 2.616 132 L HA 0.221 4.561 4.340 -0.001 0.000 0.229 132 L C 0.526 177.291 176.870 -0.175 0.000 1.110 132 L CA 0.138 54.862 54.840 -0.194 0.000 0.884 132 L CB -0.472 41.413 42.059 -0.290 0.000 1.115 132 L HN 0.770 nan 8.230 nan 0.000 0.481 133 T N -3.997 110.397 114.554 -0.268 0.000 2.924 133 T HA 0.498 4.847 4.350 -0.001 0.000 0.291 133 T C -0.276 174.264 174.700 -0.266 0.000 1.045 133 T CA -0.636 61.226 62.100 -0.397 0.000 1.015 133 T CB 2.519 70.889 68.868 -0.831 0.000 1.103 133 T HN -0.140 nan 8.240 nan 0.000 0.496 134 S N 0.685 116.232 115.700 -0.254 0.000 2.456 134 S HA 0.396 4.866 4.470 -0.001 0.000 0.316 134 S C -0.847 173.715 174.600 -0.063 0.000 1.089 134 S CA -0.678 57.471 58.200 -0.084 0.000 1.101 134 S CB 0.221 63.438 63.200 0.028 0.000 0.995 134 S HN 0.692 nan 8.310 nan 0.000 0.468 135 D N 2.824 123.219 120.400 -0.009 0.000 2.487 135 D HA 0.016 4.656 4.640 -0.001 0.000 0.243 135 D C 0.201 176.556 176.300 0.091 0.000 1.154 135 D CA 0.754 54.776 54.000 0.038 0.000 0.876 135 D CB 0.170 40.994 40.800 0.040 0.000 1.161 135 D HN 0.595 nan 8.370 nan 0.000 0.478 136 H N 0.555 119.706 119.070 0.135 0.000 2.768 136 H HA 0.239 4.795 4.556 -0.001 0.000 0.219 136 H C 0.262 175.608 175.328 0.029 0.000 1.898 136 H CA -0.606 55.480 56.048 0.063 0.000 1.313 136 H CB 0.005 29.775 29.762 0.014 0.000 1.701 136 H HN 0.185 nan 8.280 nan 0.000 0.534 137 S N -0.129 115.649 115.700 0.130 0.000 2.607 137 S HA 0.164 4.634 4.470 -0.001 0.000 0.303 137 S C 0.861 175.481 174.600 0.033 0.000 1.086 137 S CA -0.948 57.292 58.200 0.066 0.000 0.995 137 S CB 1.941 65.167 63.200 0.044 0.000 1.084 137 S HN 0.267 nan 8.310 nan 0.000 0.507 138 L N 2.075 123.300 121.223 0.003 0.000 2.046 138 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 138 L C 2.452 179.276 176.870 -0.077 0.000 1.077 138 L CA 2.199 57.019 54.840 -0.033 0.000 0.747 138 L CB -0.606 41.427 42.059 -0.043 0.000 0.896 138 L HN 0.854 nan 8.230 nan 0.000 0.432 139 V N -3.456 116.399 119.914 -0.098 0.000 3.041 139 V HA -0.045 4.075 4.120 -0.001 0.000 0.260 139 V C 2.132 178.192 176.094 -0.056 0.000 1.105 139 V CA 1.520 63.739 62.300 -0.134 0.000 1.125 139 V CB -0.961 30.768 31.823 -0.157 0.000 0.730 139 V HN 0.468 nan 8.190 nan 0.000 0.479 140 N N 1.353 120.043 118.700 -0.016 0.000 2.250 140 N HA -0.105 4.635 4.740 -0.001 0.000 0.181 140 N C 1.806 177.325 175.510 0.015 0.000 1.017 140 N CA 1.682 54.738 53.050 0.010 0.000 0.866 140 N CB -0.216 38.293 38.487 0.037 0.000 0.985 140 N HN 0.663 nan 8.380 nan 0.000 0.429 141 E N -0.417 119.791 120.200 0.013 0.000 2.204 141 E HA -0.026 4.324 4.350 -0.001 0.000 0.194 141 E C 1.604 178.201 176.600 -0.006 0.000 0.989 141 E CA 0.513 56.920 56.400 0.012 0.000 0.824 141 E CB 0.054 29.761 29.700 0.012 0.000 0.756 141 E HN 0.383 nan 8.360 nan 0.000 0.477 142 L N -0.111 121.094 121.223 -0.030 0.000 2.240 142 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 142 L C 2.156 179.016 176.870 -0.016 0.000 1.106 142 L CA 0.269 55.089 54.840 -0.034 0.000 0.793 142 L CB 0.012 42.025 42.059 -0.076 0.000 0.927 142 L HN 0.064 nan 8.230 nan 0.000 0.446 143 V N -0.030 119.877 119.914 -0.012 0.000 2.379 143 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 143 V C 2.336 178.435 176.094 0.009 0.000 1.044 143 V CA 1.587 63.887 62.300 0.001 0.000 1.036 143 V CB -0.350 31.475 31.823 0.004 0.000 0.664 143 V HN 0.396 nan 8.190 nan 0.000 0.453 144 K N 0.307 120.715 120.400 0.013 0.000 2.288 144 K HA 0.017 4.337 4.320 -0.001 0.000 0.201 144 K C 1.908 178.516 176.600 0.014 0.000 1.048 144 K CA 1.155 57.452 56.287 0.018 0.000 0.956 144 K CB -0.201 32.315 32.500 0.027 0.000 0.746 144 K HN 0.458 nan 8.250 nan 0.000 0.461 145 A N 0.658 123.483 122.820 0.009 0.000 2.238 145 A HA 0.177 4.496 4.320 -0.001 0.000 0.208 145 A C 1.220 178.809 177.584 0.008 0.000 1.177 145 A CA 0.669 52.710 52.037 0.008 0.000 0.804 145 A CB -0.325 18.677 19.000 0.004 0.000 0.823 145 A HN 0.367 nan 8.150 nan 0.000 0.482 146 G N -0.801 108.004 108.800 0.009 0.000 2.221 146 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.265 146 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.265 146 G C 0.555 175.462 174.900 0.011 0.000 1.041 146 G CA 0.922 46.029 45.100 0.010 0.000 0.807 146 G HN 0.694 nan 8.290 nan 0.000 0.502 147 Q N -1.146 118.659 119.800 0.009 0.000 2.471 147 Q HA 0.510 4.850 4.340 -0.001 0.000 0.241 147 Q C 1.025 177.036 176.000 0.018 0.000 0.886 147 Q CA 0.319 56.129 55.803 0.013 0.000 0.953 147 Q CB 0.328 29.071 28.738 0.009 0.000 1.108 147 Q HN 0.570 nan 8.270 nan 0.000 0.575 148 L N 1.476 122.706 121.223 0.012 0.000 2.342 148 L HA 0.538 4.878 4.340 -0.001 0.000 0.271 148 L C -0.052 176.828 176.870 0.017 0.000 1.008 148 L CA -0.972 53.880 54.840 0.020 0.000 0.818 148 L CB 2.010 44.076 42.059 0.010 0.000 1.296 148 L HN 0.157 nan 8.230 nan 0.000 0.427 149 T N -2.983 111.584 114.554 0.022 0.000 2.847 149 T HA 0.191 4.541 4.350 -0.001 0.000 0.279 149 T C 0.880 175.590 174.700 0.017 0.000 0.984 149 T CA -0.761 61.350 62.100 0.018 0.000 0.988 149 T CB 1.314 70.192 68.868 0.017 0.000 1.040 149 T HN 0.524 nan 8.240 nan 0.000 0.528 150 E N 0.237 120.445 120.200 0.014 0.000 2.153 150 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 150 E C 1.893 178.502 176.600 0.015 0.000 0.988 150 E CA 1.125 57.532 56.400 0.012 0.000 0.811 150 E CB -0.148 29.557 29.700 0.009 0.000 0.746 150 E HN 0.879 nan 8.360 nan 0.000 0.466 151 E N 1.159 121.368 120.200 0.016 0.000 2.077 151 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 151 E C 1.675 178.292 176.600 0.027 0.000 0.989 151 E CA 0.953 57.363 56.400 0.017 0.000 0.800 151 E CB 0.109 29.817 29.700 0.013 0.000 0.746 151 E HN 0.311 nan 8.360 nan 0.000 0.452 152 E N -0.071 120.150 120.200 0.035 0.000 2.152 152 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 152 E C 1.937 178.589 176.600 0.086 0.000 0.983 152 E CA 0.722 57.155 56.400 0.056 0.000 0.818 152 E CB -0.022 29.713 29.700 0.059 0.000 0.758 152 E HN 0.305 nan 8.360 nan 0.000 0.467 153 A N 1.310 124.165 122.820 0.059 0.000 1.968 153 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 153 A C 2.311 179.931 177.584 0.060 0.000 1.169 153 A CA 1.263 53.329 52.037 0.048 0.000 0.638 153 A CB -0.318 18.685 19.000 0.005 0.000 0.812 153 A HN 0.260 nan 8.150 nan 0.000 0.446 154 A N -0.068 122.779 122.820 0.044 0.000 2.168 154 A HA 0.084 4.404 4.320 -0.001 0.000 0.215 154 A C 2.048 179.659 177.584 0.045 0.000 1.152 154 A CA 1.745 53.804 52.037 0.036 0.000 0.716 154 A CB -0.462 18.549 19.000 0.019 0.000 0.794 154 A HN 1.008 nan 8.150 nan 0.000 0.465 155 S N -1.938 113.798 115.700 0.061 0.000 2.629 155 S HA 0.188 4.658 4.470 -0.001 0.000 0.236 155 S C 0.219 174.858 174.600 0.065 0.000 1.010 155 S CA -0.429 57.800 58.200 0.049 0.000 0.981 155 S CB -0.633 62.582 63.200 0.025 0.000 0.919 155 S HN 0.580 nan 8.310 nan 0.000 0.514 156 H N 2.724 121.797 119.070 0.006 0.000 2.732 156 H HA 0.297 4.853 4.556 -0.000 0.000 0.351 156 H C -1.668 173.664 175.328 0.007 0.000 1.090 156 H CA -0.791 55.261 56.048 0.007 0.000 1.431 156 H CB 0.968 30.735 29.762 0.009 0.000 1.447 156 H HN 0.009 nan 8.280 nan 0.000 0.582 157 P HA -0.177 nan 4.420 nan 0.000 0.216 157 P C 0.262 177.626 177.300 0.106 0.000 1.150 157 P CA 1.539 64.618 63.100 -0.035 0.000 0.843 157 P CB 0.248 31.874 31.700 -0.123 0.000 0.787 158 Q N -0.398 119.594 119.800 0.319 0.000 2.217 158 Q HA 0.045 4.384 4.340 -0.001 0.000 0.226 158 Q C 1.490 177.584 176.000 0.156 0.000 0.875 158 Q CA -0.181 55.764 55.803 0.236 0.000 0.974 158 Q CB -0.057 28.816 28.738 0.225 0.000 1.079 158 Q HN 0.405 nan 8.270 nan 0.000 0.463 159 K N -1.082 119.409 120.400 0.152 0.000 2.442 159 K HA -0.112 4.207 4.320 -0.001 0.000 0.198 159 K C 0.517 177.145 176.600 0.047 0.000 1.042 159 K CA 1.303 57.636 56.287 0.078 0.000 0.958 159 K CB 0.081 32.633 32.500 0.086 0.000 0.766 159 K HN 0.170 nan 8.250 nan 0.000 0.474 160 N N 0.359 119.089 118.700 0.049 0.000 2.325 160 N HA 0.124 4.864 4.740 -0.001 0.000 0.182 160 N C -0.400 175.132 175.510 0.036 0.000 1.088 160 N CA -0.263 52.810 53.050 0.038 0.000 0.879 160 N CB 0.405 38.914 38.487 0.037 0.000 0.983 160 N HN 0.060 nan 8.380 nan 0.000 0.471 161 I N 3.505 124.097 120.570 0.037 0.000 2.517 161 I HA 0.065 4.235 4.170 -0.001 0.000 0.285 161 I C 0.590 176.725 176.117 0.030 0.000 1.106 161 I CA -0.010 61.309 61.300 0.032 0.000 1.402 161 I CB -0.586 37.433 38.000 0.031 0.000 1.399 161 I HN 0.153 nan 8.210 nan 0.000 0.535 162 I N 3.996 124.586 120.570 0.035 0.000 2.783 162 I HA 0.479 4.649 4.170 -0.001 0.000 0.312 162 I C 0.892 177.030 176.117 0.035 0.000 0.988 162 I CA -0.522 60.805 61.300 0.045 0.000 1.182 162 I CB 2.030 40.060 38.000 0.051 0.000 1.368 162 I HN 0.614 nan 8.210 nan 0.000 0.511 163 T N -0.784 113.795 114.554 0.043 0.000 3.044 163 T HA 0.308 4.658 4.350 -0.001 0.000 0.260 163 T C 0.521 175.205 174.700 -0.026 0.000 1.019 163 T CA -0.117 61.987 62.100 0.007 0.000 0.921 163 T CB 0.167 69.036 68.868 0.000 0.000 1.053 163 T HN 0.658 nan 8.240 nan 0.000 0.533 164 Q N 1.480 121.277 119.800 -0.006 0.000 2.315 164 Q HA 0.622 4.962 4.340 -0.001 0.000 0.273 164 Q C -1.282 174.718 176.000 0.001 0.000 1.053 164 Q CA -0.338 55.441 55.803 -0.039 0.000 0.817 164 Q CB 2.620 31.288 28.738 -0.117 0.000 1.326 164 Q HN 0.538 nan 8.270 nan 0.000 0.423 165 S N 0.615 116.308 115.700 -0.012 0.000 2.587 165 S HA 0.574 5.043 4.470 -0.001 0.000 0.269 165 S C -0.650 173.946 174.600 -0.007 0.000 1.154 165 S CA -0.828 57.372 58.200 0.000 0.000 0.824 165 S CB 0.744 63.953 63.200 0.015 0.000 1.118 165 S HN 0.506 nan 8.310 nan 0.000 0.462 166 I N 1.930 122.500 120.570 -0.000 0.000 2.436 166 I HA 0.490 4.659 4.170 -0.001 0.000 0.289 166 I C 1.183 177.312 176.117 0.021 0.000 1.083 166 I CA 0.849 62.149 61.300 -0.001 0.000 1.372 166 I CB 0.374 38.371 38.000 -0.004 0.000 1.408 166 I HN 1.245 nan 8.210 nan 0.000 0.516 167 G N 4.659 113.482 108.800 0.037 0.000 2.165 167 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.144 167 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.144 167 G C -0.234 174.771 174.900 0.175 0.000 1.049 167 G CA -0.681 44.486 45.100 0.111 0.000 0.741 167 G HN 0.563 nan 8.290 nan 0.000 0.493 168 Q N -0.683 119.123 119.800 0.009 0.000 2.195 168 Q HA 0.762 5.101 4.340 -0.001 0.000 0.250 168 Q C 1.516 177.127 176.000 -0.648 0.000 0.988 168 Q CA -0.232 55.489 55.803 -0.137 0.000 0.911 168 Q CB 1.704 30.366 28.738 -0.127 0.000 1.258 168 Q HN 0.373 nan 8.270 nan 0.000 0.475 169 A N 1.734 124.114 122.820 -0.733 0.000 1.854 169 A HA -0.076 4.244 4.320 -0.001 0.000 0.214 169 A C 0.515 177.811 177.584 -0.479 0.000 1.192 169 A CA 0.919 52.393 52.037 -0.938 0.000 0.611 169 A CB -0.477 18.277 19.000 -0.409 0.000 0.832 169 A HN 0.795 nan 8.150 nan 0.000 0.442 170 N N 0.776 119.308 118.700 -0.280 0.000 2.508 170 N HA 0.297 5.036 4.740 -0.001 0.000 0.264 170 N C -2.742 172.667 175.510 -0.169 0.000 1.216 170 N CA -1.309 51.633 53.050 -0.180 0.000 0.943 170 N CB 0.363 38.776 38.487 -0.124 0.000 1.113 170 N HN 0.141 nan 8.380 nan 0.000 0.447 171 P HA -0.017 nan 4.420 nan 0.000 0.267 171 P C -0.570 176.672 177.300 -0.096 0.000 1.200 171 P CA -0.040 62.997 63.100 -0.105 0.000 0.772 171 P CB 0.630 32.280 31.700 -0.082 0.000 0.855 172 V N 3.264 123.126 119.914 -0.087 0.000 2.649 172 V HA 0.084 4.204 4.120 -0.001 0.000 0.292 172 V C 0.618 176.666 176.094 -0.077 0.000 1.055 172 V CA 0.175 62.425 62.300 -0.083 0.000 1.023 172 V CB 0.621 32.403 31.823 -0.068 0.000 0.992 172 V HN 0.522 nan 8.190 nan 0.000 0.480 173 E N 5.778 125.921 120.200 -0.095 0.000 2.376 173 E HA 0.333 4.682 4.350 -0.001 0.000 0.236 173 E C -2.551 174.009 176.600 -0.067 0.000 0.962 173 E CA -1.576 54.775 56.400 -0.083 0.000 0.768 173 E CB 1.073 30.711 29.700 -0.103 0.000 1.236 173 E HN 0.533 nan 8.360 nan 0.000 0.431 174 P HA 0.094 nan 4.420 nan 0.000 0.274 174 P C -0.727 176.665 177.300 0.155 0.000 1.246 174 P CA -0.396 62.760 63.100 0.093 0.000 0.795 174 P CB 0.738 32.478 31.700 0.067 0.000 1.006 175 D N 0.920 121.495 120.400 0.293 0.000 2.280 175 D HA 0.365 5.005 4.640 -0.001 0.000 0.236 175 D C -0.363 176.040 176.300 0.172 0.000 1.082 175 D CA -0.049 54.109 54.000 0.264 0.000 0.834 175 D CB 0.537 41.575 40.800 0.397 0.000 1.100 175 D HN 0.114 nan 8.370 nan 0.000 0.486 176 L N 1.660 122.899 121.223 0.027 0.000 2.309 176 L HA 0.689 5.028 4.340 -0.001 0.000 0.282 176 L C 0.895 177.561 176.870 -0.340 0.000 1.036 176 L CA -0.218 54.538 54.840 -0.141 0.000 0.806 176 L CB 1.931 43.933 42.059 -0.094 0.000 1.220 176 L HN 0.396 nan 8.230 nan 0.000 0.429 177 G N 1.862 110.129 108.800 -0.889 0.000 2.660 177 G HA2 0.700 4.660 3.960 -0.001 0.000 0.294 177 G HA3 0.700 4.660 3.960 -0.001 0.000 0.294 177 G C -1.904 172.488 174.900 -0.846 0.000 1.369 177 G CA -0.466 44.045 45.100 -0.981 0.000 0.912 177 G HN 0.315 nan 8.290 nan 0.000 0.479 178 V N 1.486 121.212 119.914 -0.313 0.000 2.656 178 V HA 0.622 4.742 4.120 -0.001 0.000 0.307 178 V C -0.810 175.338 176.094 0.090 0.000 1.051 178 V CA -0.780 61.462 62.300 -0.096 0.000 0.893 178 V CB 1.852 33.630 31.823 -0.074 0.000 0.999 178 V HN 0.883 nan 8.190 nan 0.000 0.426 179 H N 3.160 122.274 119.070 0.073 0.000 2.930 179 H HA 0.525 5.081 4.556 -0.001 0.000 0.371 179 H C -1.512 173.831 175.328 0.026 0.000 1.169 179 H CA -0.698 55.392 56.048 0.069 0.000 1.157 179 H CB 2.385 32.223 29.762 0.128 0.000 1.789 179 H HN 0.605 nan 8.280 nan 0.000 0.547 180 L N 4.183 125.339 121.223 -0.112 0.000 2.305 180 L HA 0.243 4.583 4.340 -0.001 0.000 0.281 180 L C -1.198 175.729 176.870 0.094 0.000 1.085 180 L CA -0.308 54.515 54.840 -0.029 0.000 0.813 180 L CB 0.231 42.215 42.059 -0.125 0.000 1.157 180 L HN 0.363 nan 8.230 nan 0.000 0.436 181 L N 5.152 126.392 121.223 0.028 0.000 2.289 181 L HA 0.478 4.818 4.340 -0.001 0.000 0.285 181 L C 0.202 177.042 176.870 -0.050 0.000 1.049 181 L CA 0.138 54.971 54.840 -0.012 0.000 0.804 181 L CB 1.166 43.181 42.059 -0.073 0.000 1.195 181 L HN 0.692 nan 8.230 nan 0.000 0.428 182 E N 1.850 122.019 120.200 -0.052 0.000 2.232 182 E HA 0.339 4.689 4.350 -0.001 0.000 0.264 182 E C -0.740 175.795 176.600 -0.108 0.000 0.973 182 E CA -0.905 55.458 56.400 -0.062 0.000 0.849 182 E CB 1.321 31.000 29.700 -0.035 0.000 1.198 182 E HN 0.469 nan 8.360 nan 0.000 0.407 183 E N 0.005 120.145 120.200 -0.101 0.000 2.414 183 E HA 0.152 4.501 4.350 -0.001 0.000 0.263 183 E C 0.521 177.031 176.600 -0.150 0.000 1.000 183 E CA 0.599 56.910 56.400 -0.148 0.000 0.914 183 E CB 0.497 30.146 29.700 -0.085 0.000 0.948 183 E HN 0.835 nan 8.360 nan 0.000 0.444 184 G N 3.091 111.730 108.800 -0.269 0.000 2.175 184 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.244 184 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.244 184 G C -0.168 174.622 174.900 -0.184 0.000 0.982 184 G CA -0.119 44.899 45.100 -0.137 0.000 0.641 184 G HN 0.545 nan 8.290 nan 0.000 0.527 185 D N -0.182 120.073 120.400 -0.242 0.000 2.341 185 D HA 0.526 5.166 4.640 -0.001 0.000 0.245 185 D C -0.106 176.064 176.300 -0.216 0.000 1.106 185 D CA 0.330 54.240 54.000 -0.151 0.000 0.905 185 D CB 0.423 41.167 40.800 -0.094 0.000 1.202 185 D HN 0.229 nan 8.370 nan 0.000 0.426 186 Y N 1.041 121.414 120.300 0.122 0.000 2.334 186 Y HA 0.301 4.851 4.550 -0.001 0.000 0.336 186 Y C 0.088 176.008 175.900 0.033 0.000 0.960 186 Y CA -1.046 57.127 58.100 0.121 0.000 1.164 186 Y CB 1.194 39.721 38.460 0.112 0.000 1.155 186 Y HN 0.170 nan 8.280 nan 0.000 0.478 187 L N 4.938 126.242 121.223 0.134 0.000 2.319 187 L HA 0.517 4.857 4.340 -0.001 0.000 0.280 187 L C -0.772 176.138 176.870 0.066 0.000 1.099 187 L CA -0.184 54.681 54.840 0.041 0.000 0.828 187 L CB 0.586 42.643 42.059 -0.004 0.000 1.150 187 L HN 0.425 nan 8.230 nan 0.000 0.442 188 V N 6.252 126.183 119.914 0.029 0.000 2.326 188 V HA 0.395 4.515 4.120 -0.001 0.000 0.281 188 V C -0.317 175.782 176.094 0.008 0.000 1.015 188 V CA -0.711 61.620 62.300 0.053 0.000 0.823 188 V CB 1.329 33.234 31.823 0.137 0.000 1.009 188 V HN 0.487 nan 8.190 nan 0.000 0.436 189 V N 5.478 125.390 119.914 -0.004 0.000 2.398 189 V HA 0.614 4.733 4.120 -0.001 0.000 0.286 189 V C -0.192 175.902 176.094 -0.000 0.000 1.026 189 V CA -0.487 61.800 62.300 -0.021 0.000 0.868 189 V CB 1.545 33.352 31.823 -0.025 0.000 0.982 189 V HN 1.141 nan 8.190 nan 0.000 0.443 190 N N 2.100 120.803 118.700 0.005 0.000 2.331 190 N HA 0.554 5.293 4.740 -0.001 0.000 0.280 190 N C -0.584 174.935 175.510 0.016 0.000 1.155 190 N CA -0.638 52.417 53.050 0.008 0.000 0.822 190 N CB 1.913 40.403 38.487 0.005 0.000 1.619 190 N HN 0.576 nan 8.380 nan 0.000 0.476 191 S N -0.320 115.389 115.700 0.016 0.000 2.614 191 S HA 0.092 4.562 4.470 -0.001 0.000 0.265 191 S C 0.639 175.248 174.600 0.015 0.000 1.303 191 S CA -0.118 58.096 58.200 0.023 0.000 1.000 191 S CB 0.707 63.923 63.200 0.027 0.000 0.935 191 S HN 0.762 nan 8.310 nan 0.000 0.551 192 D N 0.406 120.818 120.400 0.020 0.000 2.351 192 D HA -0.036 4.604 4.640 -0.001 0.000 0.216 192 D C 1.621 177.923 176.300 0.003 0.000 0.968 192 D CA 1.141 55.149 54.000 0.012 0.000 0.899 192 D CB -1.052 39.760 40.800 0.020 0.000 0.907 192 D HN 0.699 nan 8.370 nan 0.000 0.514 193 G N 0.391 109.194 108.800 0.005 0.000 2.534 193 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.217 193 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.217 193 G C 1.480 176.374 174.900 -0.011 0.000 1.128 193 G CA 0.674 45.774 45.100 0.000 0.000 0.784 193 G HN 0.360 nan 8.290 nan 0.000 0.542 194 L N 1.042 122.254 121.223 -0.017 0.000 2.145 194 L HA 0.126 4.465 4.340 -0.001 0.000 0.201 194 L C 2.849 179.690 176.870 -0.049 0.000 1.075 194 L CA 2.309 57.131 54.840 -0.031 0.000 0.773 194 L CB -0.517 41.522 42.059 -0.033 0.000 0.936 194 L HN 0.173 nan 8.230 nan 0.000 0.451 195 T N -3.578 110.944 114.554 -0.052 0.000 3.113 195 T HA 0.046 4.396 4.350 -0.001 0.000 0.256 195 T C 1.441 176.107 174.700 -0.058 0.000 1.131 195 T CA 0.540 62.594 62.100 -0.077 0.000 1.074 195 T CB -0.532 68.286 68.868 -0.083 0.000 0.944 195 T HN 0.244 nan 8.240 nan 0.000 0.516 196 N N 0.805 119.484 118.700 -0.035 0.000 2.416 196 N HA 0.184 4.923 4.740 -0.001 0.000 0.177 196 N C 1.523 177.016 175.510 -0.029 0.000 1.036 196 N CA 0.650 53.684 53.050 -0.026 0.000 0.901 196 N CB -0.099 38.380 38.487 -0.012 0.000 0.976 196 N HN 0.347 nan 8.380 nan 0.000 0.444 197 M N -0.436 119.144 119.600 -0.033 0.000 2.447 197 M HA 0.185 4.665 4.480 -0.001 0.000 0.266 197 M C 0.008 176.284 176.300 -0.040 0.000 1.120 197 M CA 0.308 55.590 55.300 -0.030 0.000 1.166 197 M CB -0.302 32.285 32.600 -0.022 0.000 1.349 197 M HN -0.079 nan 8.290 nan 0.000 0.463 198 L N 0.893 122.081 121.223 -0.059 0.000 2.317 198 L HA 0.290 4.629 4.340 -0.001 0.000 0.281 198 L C 0.731 177.533 176.870 -0.114 0.000 1.024 198 L CA -0.250 54.542 54.840 -0.080 0.000 0.810 198 L CB 1.624 43.627 42.059 -0.093 0.000 1.240 198 L HN 0.193 nan 8.230 nan 0.000 0.427 199 S N 1.783 117.415 115.700 -0.113 0.000 2.624 199 S HA 0.209 4.679 4.470 -0.001 0.000 0.263 199 S C 0.944 175.408 174.600 -0.227 0.000 1.287 199 S CA -0.457 57.659 58.200 -0.140 0.000 0.990 199 S CB 0.572 63.712 63.200 -0.099 0.000 0.950 199 S HN 0.607 nan 8.310 nan 0.000 0.561 200 N N 1.448 119.977 118.700 -0.286 0.000 2.084 200 N HA -0.053 4.686 4.740 -0.001 0.000 0.190 200 N C 2.030 177.377 175.510 -0.272 0.000 1.030 200 N CA 1.719 54.482 53.050 -0.478 0.000 0.849 200 N CB -1.381 36.848 38.487 -0.431 0.000 1.012 200 N HN 0.826 nan 8.380 nan 0.000 0.423 201 A N 1.206 123.937 122.820 -0.149 0.000 1.978 201 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 201 A C 1.784 179.315 177.584 -0.089 0.000 1.170 201 A CA 1.689 53.673 52.037 -0.088 0.000 0.636 201 A CB -0.456 18.506 19.000 -0.063 0.000 0.810 201 A HN 0.153 nan 8.150 nan 0.000 0.448 202 D N 0.165 120.500 120.400 -0.107 0.000 2.078 202 D HA -0.140 4.500 4.640 -0.001 0.000 0.193 202 D C 1.881 178.118 176.300 -0.106 0.000 0.990 202 D CA 1.474 55.416 54.000 -0.095 0.000 0.827 202 D CB -0.463 40.282 40.800 -0.091 0.000 0.975 202 D HN 0.526 nan 8.370 nan 0.000 0.451 203 I N 1.405 121.892 120.570 -0.140 0.000 2.194 203 I HA -0.326 3.844 4.170 -0.001 0.000 0.246 203 I C 2.523 178.581 176.117 -0.099 0.000 1.093 203 I CA 1.336 62.558 61.300 -0.129 0.000 1.355 203 I CB -0.340 37.558 38.000 -0.171 0.000 1.046 203 I HN -0.068 nan 8.210 nan 0.000 0.413 204 A N 0.546 123.325 122.820 -0.068 0.000 1.865 204 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 204 A C 2.414 179.961 177.584 -0.062 0.000 1.191 204 A CA 2.675 54.694 52.037 -0.030 0.000 0.623 204 A CB -1.271 17.733 19.000 0.007 0.000 0.826 204 A HN 0.415 nan 8.150 nan 0.000 0.444 205 T N -0.020 114.497 114.554 -0.062 0.000 2.635 205 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 205 T C 1.869 176.517 174.700 -0.087 0.000 1.040 205 T CA 1.860 63.923 62.100 -0.062 0.000 1.156 205 T CB -0.694 68.140 68.868 -0.057 0.000 0.863 205 T HN 0.171 nan 8.240 nan 0.000 0.430 206 V N 1.417 121.267 119.914 -0.106 0.000 2.380 206 V HA -0.153 3.967 4.120 -0.001 0.000 0.251 206 V C 2.429 178.410 176.094 -0.189 0.000 1.063 206 V CA 1.579 63.803 62.300 -0.128 0.000 1.055 206 V CB -0.708 31.042 31.823 -0.121 0.000 0.657 206 V HN 0.449 nan 8.190 nan 0.000 0.455 207 L N 0.432 121.495 121.223 -0.266 0.000 2.313 207 L HA -0.059 4.280 4.340 -0.001 0.000 0.214 207 L C 2.443 179.085 176.870 -0.381 0.000 1.119 207 L CA 1.567 56.090 54.840 -0.529 0.000 0.809 207 L CB -0.675 40.880 42.059 -0.841 0.000 0.933 207 L HN 0.559 nan 8.230 nan 0.000 0.449 208 T N -3.591 110.872 114.554 -0.151 0.000 3.194 208 T HA 0.047 4.397 4.350 -0.001 0.000 0.251 208 T C 0.808 175.491 174.700 -0.030 0.000 1.132 208 T CA -0.190 61.895 62.100 -0.024 0.000 1.028 208 T CB -0.088 68.789 68.868 0.015 0.000 0.976 208 T HN 0.261 nan 8.240 nan 0.000 0.535 209 Q N 1.031 120.788 119.800 -0.071 0.000 2.471 209 Q HA 0.468 4.808 4.340 -0.001 0.000 0.223 209 Q C 0.389 176.364 176.000 -0.042 0.000 1.045 209 Q CA 0.195 55.965 55.803 -0.055 0.000 0.956 209 Q CB 0.305 29.000 28.738 -0.072 0.000 1.249 209 Q HN 0.624 nan 8.270 nan 0.000 0.549 210 E N 2.318 122.499 120.200 -0.032 0.000 2.026 210 E HA 0.267 4.617 4.350 -0.001 0.000 0.253 210 E C -0.635 175.946 176.600 -0.031 0.000 1.056 210 E CA -0.389 55.996 56.400 -0.025 0.000 0.927 210 E CB -0.110 29.582 29.700 -0.013 0.000 1.172 210 E HN 0.481 nan 8.360 nan 0.000 0.445 211 K N -1.672 118.703 120.400 -0.043 0.000 2.680 211 K HA 0.578 4.897 4.320 -0.001 0.000 0.295 211 K C 0.093 176.663 176.600 -0.050 0.000 1.052 211 K CA -0.404 55.859 56.287 -0.041 0.000 0.863 211 K CB 0.317 32.791 32.500 -0.042 0.000 1.549 211 K HN 0.283 nan 8.250 nan 0.000 0.391 212 T N -1.016 113.515 114.554 -0.038 0.000 2.802 212 T HA 0.098 4.448 4.350 -0.001 0.000 0.305 212 T C 1.136 175.812 174.700 -0.041 0.000 1.053 212 T CA -0.574 61.506 62.100 -0.033 0.000 1.058 212 T CB 0.628 69.487 68.868 -0.015 0.000 0.988 212 T HN 0.549 nan 8.240 nan 0.000 0.539 213 L N 0.697 121.905 121.223 -0.025 0.000 2.017 213 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 213 L C 2.161 179.022 176.870 -0.014 0.000 1.073 213 L CA 1.895 56.730 54.840 -0.009 0.000 0.745 213 L CB -0.924 41.166 42.059 0.051 0.000 0.894 213 L HN 0.725 nan 8.230 nan 0.000 0.432 214 D N -0.214 120.181 120.400 -0.009 0.000 2.149 214 D HA -0.190 4.450 4.640 -0.001 0.000 0.198 214 D C 1.701 177.984 176.300 -0.028 0.000 0.990 214 D CA 1.463 55.453 54.000 -0.015 0.000 0.839 214 D CB -0.192 40.601 40.800 -0.012 0.000 0.948 214 D HN 0.441 nan 8.370 nan 0.000 0.460 215 D N 0.169 120.550 120.400 -0.032 0.000 2.269 215 D HA -0.053 4.586 4.640 -0.001 0.000 0.208 215 D C 1.811 178.079 176.300 -0.053 0.000 0.963 215 D CA 0.511 54.488 54.000 -0.039 0.000 0.864 215 D CB 0.136 40.914 40.800 -0.036 0.000 0.936 215 D HN 0.250 nan 8.370 nan 0.000 0.505 216 K N 0.396 120.757 120.400 -0.066 0.000 2.116 216 K HA -0.045 4.274 4.320 -0.001 0.000 0.203 216 K C 1.879 178.430 176.600 -0.081 0.000 1.052 216 K CA 0.284 56.515 56.287 -0.093 0.000 0.952 216 K CB 0.136 32.553 32.500 -0.138 0.000 0.729 216 K HN -0.100 nan 8.250 nan 0.000 0.446 217 N N 1.288 119.952 118.700 -0.060 0.000 2.120 217 N HA -0.204 4.536 4.740 -0.001 0.000 0.188 217 N C 1.819 177.302 175.510 -0.045 0.000 1.024 217 N CA 1.376 54.397 53.050 -0.049 0.000 0.852 217 N CB -0.029 38.438 38.487 -0.034 0.000 1.003 217 N HN 0.069 nan 8.380 nan 0.000 0.424 218 Q N 0.847 120.622 119.800 -0.042 0.000 2.170 218 Q HA -0.073 4.267 4.340 -0.001 0.000 0.203 218 Q C 0.905 176.880 176.000 -0.041 0.000 0.976 218 Q CA 1.545 57.326 55.803 -0.037 0.000 0.858 218 Q CB -0.380 28.338 28.738 -0.033 0.000 0.907 218 Q HN 0.276 nan 8.270 nan 0.000 0.433 219 D N -0.748 119.622 120.400 -0.051 0.000 2.269 219 D HA -0.047 4.592 4.640 -0.001 0.000 0.208 219 D C 1.584 177.849 176.300 -0.057 0.000 0.963 219 D CA 0.517 54.483 54.000 -0.057 0.000 0.864 219 D CB 0.092 40.851 40.800 -0.069 0.000 0.936 219 D HN 0.309 nan 8.370 nan 0.000 0.505 220 L N 0.284 121.472 121.223 -0.058 0.000 2.095 220 L HA -0.058 4.282 4.340 -0.001 0.000 0.204 220 L C 2.307 179.153 176.870 -0.040 0.000 1.080 220 L CA 0.630 55.436 54.840 -0.057 0.000 0.759 220 L CB -0.262 41.760 42.059 -0.061 0.000 0.914 220 L HN 0.069 nan 8.230 nan 0.000 0.439 221 I N -3.528 117.022 120.570 -0.034 0.000 2.617 221 I HA -0.082 4.088 4.170 -0.001 0.000 0.256 221 I C 2.116 178.226 176.117 -0.012 0.000 1.167 221 I CA 1.258 62.545 61.300 -0.022 0.000 1.469 221 I CB -0.679 37.308 38.000 -0.022 0.000 1.098 221 I HN -0.055 nan 8.210 nan 0.000 0.436 222 T N 1.406 115.951 114.554 -0.015 0.000 2.777 222 T HA -0.026 4.324 4.350 -0.001 0.000 0.266 222 T C 1.909 176.620 174.700 0.018 0.000 1.040 222 T CA 1.763 63.861 62.100 -0.003 0.000 1.141 222 T CB -0.333 68.523 68.868 -0.020 0.000 0.868 222 T HN 0.357 nan 8.240 nan 0.000 0.444 223 L N 0.657 121.880 121.223 -0.001 0.000 2.056 223 L HA -0.049 4.291 4.340 -0.001 0.000 0.207 223 L C 2.872 179.771 176.870 0.048 0.000 1.078 223 L CA 1.319 56.171 54.840 0.020 0.000 0.749 223 L CB -0.686 41.360 42.059 -0.021 0.000 0.901 223 L HN 0.278 nan 8.230 nan 0.000 0.433 224 A N 0.165 122.992 122.820 0.012 0.000 1.917 224 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 224 A C 1.912 179.504 177.584 0.014 0.000 1.182 224 A CA 2.091 54.131 52.037 0.004 0.000 0.633 224 A CB -0.609 18.384 19.000 -0.011 0.000 0.819 224 A HN 0.517 nan 8.150 nan 0.000 0.448 225 N N -1.147 117.567 118.700 0.024 0.000 2.171 225 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 225 N C 1.692 177.223 175.510 0.035 0.000 1.021 225 N CA 1.337 54.400 53.050 0.023 0.000 0.854 225 N CB -0.639 37.861 38.487 0.021 0.000 0.994 225 N HN 0.744 nan 8.380 nan 0.000 0.426 226 H N 1.161 120.218 119.070 -0.023 0.000 2.421 226 H HA 0.059 4.615 4.556 -0.000 0.000 0.298 226 H C 1.221 176.536 175.328 -0.021 0.000 1.087 226 H CA 0.928 56.963 56.048 -0.021 0.000 1.330 226 H CB 0.400 30.148 29.762 -0.024 0.000 1.388 226 H HN -0.015 nan 8.280 nan 0.000 0.526 227 R N -0.365 120.136 120.500 0.001 0.000 2.235 227 R HA -0.010 4.330 4.340 -0.001 0.000 0.213 227 R C 1.483 177.738 176.300 -0.076 0.000 1.059 227 R CA 0.878 56.953 56.100 -0.042 0.000 0.997 227 R CB 0.152 30.454 30.300 0.002 0.000 0.884 227 R HN 0.654 nan 8.270 nan 0.000 0.462 228 G N -1.894 106.864 108.800 -0.069 0.000 3.006 228 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.195 228 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.195 228 G C 0.543 175.424 174.900 -0.033 0.000 1.034 228 G CA 0.022 45.087 45.100 -0.059 0.000 0.807 228 G HN 0.439 nan 8.290 nan 0.000 0.469 229 G N 0.660 109.448 108.800 -0.021 0.000 2.371 229 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.299 229 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.299 229 G C 1.055 175.950 174.900 -0.008 0.000 1.014 229 G CA 0.707 45.800 45.100 -0.011 0.000 1.097 229 G HN 1.195 nan 8.290 nan 0.000 0.512 230 L N -1.295 119.923 121.223 -0.007 0.000 2.456 230 L HA 0.131 4.470 4.340 -0.001 0.000 0.224 230 L C 1.199 178.072 176.870 0.006 0.000 1.148 230 L CA 1.313 56.152 54.840 -0.002 0.000 0.825 230 L CB -0.084 41.974 42.059 -0.003 0.000 0.937 230 L HN 0.487 nan 8.230 nan 0.000 0.450 231 D N -1.774 118.631 120.400 0.007 0.000 2.596 231 D HA 0.199 4.839 4.640 -0.001 0.000 0.262 231 D C -0.744 175.564 176.300 0.014 0.000 1.210 231 D CA -0.724 53.285 54.000 0.015 0.000 0.873 231 D CB 0.983 41.793 40.800 0.016 0.000 1.408 231 D HN -0.112 nan 8.370 nan 0.000 0.441 232 N N 0.234 118.946 118.700 0.021 0.000 2.458 232 N HA 0.270 5.010 4.740 -0.001 0.000 0.258 232 N C -0.429 175.089 175.510 0.014 0.000 1.219 232 N CA 0.260 53.322 53.050 0.021 0.000 0.902 232 N CB 0.769 39.276 38.487 0.034 0.000 1.076 232 N HN 0.250 nan 8.380 nan 0.000 0.455 233 I N 1.534 122.107 120.570 0.006 0.000 2.389 233 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 233 I C -0.490 175.623 176.117 -0.007 0.000 0.999 233 I CA -0.399 60.900 61.300 -0.002 0.000 1.129 233 I CB 1.792 39.788 38.000 -0.008 0.000 1.288 233 I HN 0.362 nan 8.210 nan 0.000 0.444 234 T N 5.359 119.910 114.554 -0.006 0.000 2.991 234 T HA 0.582 4.931 4.350 -0.001 0.000 0.303 234 T C -0.743 173.948 174.700 -0.015 0.000 1.015 234 T CA -0.515 61.577 62.100 -0.015 0.000 1.007 234 T CB 2.032 70.894 68.868 -0.009 0.000 1.034 234 T HN 0.184 nan 8.240 nan 0.000 0.446 235 V N 2.123 122.022 119.914 -0.025 0.000 2.623 235 V HA 0.809 4.929 4.120 -0.001 0.000 0.304 235 V C -0.271 175.809 176.094 -0.023 0.000 1.054 235 V CA -1.045 61.244 62.300 -0.019 0.000 0.882 235 V CB 1.846 33.657 31.823 -0.020 0.000 1.002 235 V HN 1.080 nan 8.190 nan 0.000 0.424 236 A N 5.930 128.741 122.820 -0.015 0.000 2.276 236 A HA 0.886 5.206 4.320 -0.001 0.000 0.316 236 A C -0.752 176.838 177.584 0.010 0.000 1.229 236 A CA -0.401 51.629 52.037 -0.011 0.000 0.851 236 A CB 0.542 19.533 19.000 -0.014 0.000 1.165 236 A HN 0.807 nan 8.150 nan 0.000 0.513 237 L N 2.663 123.901 121.223 0.025 0.000 2.325 237 L HA 0.617 4.956 4.340 -0.001 0.000 0.278 237 L C -0.851 176.073 176.870 0.089 0.000 1.023 237 L CA -0.890 53.990 54.840 0.068 0.000 0.811 237 L CB 1.988 44.092 42.059 0.075 0.000 1.249 237 L HN 0.399 nan 8.230 nan 0.000 0.431 238 V N 2.846 122.832 119.914 0.119 0.000 2.409 238 V HA 0.283 4.402 4.120 -0.001 0.000 0.290 238 V C -1.103 175.083 176.094 0.154 0.000 1.017 238 V CA -0.598 61.763 62.300 0.101 0.000 0.841 238 V CB 1.668 33.510 31.823 0.031 0.000 1.003 238 V HN 0.465 nan 8.190 nan 0.000 0.426 239 Y N 5.315 125.621 120.300 0.011 0.000 2.361 239 Y HA 0.708 5.257 4.550 -0.001 0.000 0.332 239 Y C -0.334 175.490 175.900 -0.126 0.000 1.101 239 Y CA -0.917 57.125 58.100 -0.097 0.000 1.137 239 Y CB 1.899 40.331 38.460 -0.045 0.000 1.207 239 Y HN 0.368 nan 8.280 nan 0.000 0.463 240 V N 6.711 126.085 119.914 -0.900 0.000 2.347 240 V HA 0.464 4.584 4.120 -0.001 0.000 0.280 240 V C -0.233 175.367 176.094 -0.822 0.000 1.021 240 V CA -0.460 61.422 62.300 -0.697 0.000 0.847 240 V CB 0.908 32.459 31.823 -0.453 0.000 0.990 240 V HN 0.776 nan 8.190 nan 0.000 0.444 241 E N 0.000 119.935 120.200 -0.442 0.000 2.725 241 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 241 E CA 0.000 56.295 56.400 -0.175 0.000 0.976 241 E CB 0.000 29.621 29.700 -0.131 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440