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 3ljc_1_A DATA FIRST_RESID 7 DATA SEQUENCE ERIEIPVLPL RDVVVYPHXV IPLFVGREKS IRCLEAAXDH DKKIXLVAQK DATA SEQUENCE EASTDEPGVN DLFTVGTVAS ILQXLKLPDG TVKVLVEGLQ RARISALSDN DATA SEQUENCE GEHFSAKAEY LESPTIDERE QEVLVRTAIS QFEGYIKLNK KIPPEVLTSL DATA SEQUENCE NSIDDPARLA DTIAAHXPLK LADKQSVLEX SDVNERLEYL XAXXESEIDL DATA SEQUENCE LQVEKRIRNR VKKQXEKSQR EYYLNEQXKA IQKELGEXD 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.501 176.600 -0.166 0.000 1.382 7 E CA 0.000 56.286 56.400 -0.190 0.000 0.976 7 E CB 0.000 29.430 29.700 -0.449 0.000 0.812 8 R N 2.259 122.689 120.500 -0.117 0.000 2.254 8 R HA 0.551 4.891 4.340 -0.001 0.000 0.318 8 R C -0.490 175.762 176.300 -0.079 0.000 1.031 8 R CA -0.577 55.482 56.100 -0.070 0.000 0.905 8 R CB 0.307 30.584 30.300 -0.038 0.000 1.050 8 R HN 0.372 nan 8.270 nan 0.000 0.456 9 I N 1.730 122.272 120.570 -0.047 0.000 2.582 9 I HA 0.190 4.360 4.170 -0.001 0.000 0.292 9 I C -0.330 175.792 176.117 0.009 0.000 1.066 9 I CA -0.497 60.789 61.300 -0.025 0.000 1.053 9 I CB 2.253 40.241 38.000 -0.021 0.000 1.241 9 I HN 0.384 nan 8.210 nan 0.000 0.421 10 E N 6.355 126.564 120.200 0.015 0.000 3.170 10 E HA 0.423 4.773 4.350 -0.001 0.000 0.212 10 E C -0.602 176.003 176.600 0.008 0.000 1.143 10 E CA -0.215 56.195 56.400 0.017 0.000 1.139 10 E CB 0.456 30.165 29.700 0.016 0.000 1.346 10 E HN 0.547 nan 8.360 nan 0.000 0.432 11 I N -3.133 117.444 120.570 0.011 0.000 3.237 11 I HA 0.802 4.971 4.170 -0.001 0.000 0.308 11 I C -2.429 173.692 176.117 0.007 0.000 1.093 11 I CA -2.934 58.356 61.300 -0.017 0.000 1.001 11 I CB 1.957 39.952 38.000 -0.008 0.000 1.245 11 I HN -0.096 nan 8.210 nan 0.000 0.485 12 P HA 0.290 nan 4.420 nan 0.000 0.282 12 P C -1.074 176.273 177.300 0.078 0.000 1.259 12 P CA -0.356 62.779 63.100 0.058 0.000 0.826 12 P CB 1.824 33.526 31.700 0.002 0.000 1.064 13 V N 2.588 122.592 119.914 0.151 0.000 2.448 13 V HA 0.271 4.391 4.120 -0.001 0.000 0.295 13 V C 0.114 176.262 176.094 0.091 0.000 1.025 13 V CA -0.711 61.636 62.300 0.078 0.000 0.859 13 V CB 1.280 33.105 31.823 0.003 0.000 0.988 13 V HN 0.416 nan 8.190 nan 0.000 0.431 14 L N 8.841 130.078 121.223 0.024 0.000 2.280 14 L HA 0.700 5.040 4.340 -0.001 0.000 0.287 14 L C -2.351 174.485 176.870 -0.058 0.000 1.023 14 L CA -1.683 53.168 54.840 0.020 0.000 0.819 14 L CB 1.505 43.581 42.059 0.029 0.000 1.212 14 L HN 0.383 nan 8.230 nan 0.000 0.420 15 P HA 0.179 nan 4.420 nan 0.000 0.271 15 P C -1.249 176.023 177.300 -0.047 0.000 1.218 15 P CA -0.033 62.993 63.100 -0.124 0.000 0.780 15 P CB 0.891 32.487 31.700 -0.173 0.000 0.901 16 L N 3.384 124.584 121.223 -0.038 0.000 2.325 16 L HA 0.396 4.736 4.340 -0.001 0.000 0.281 16 L C 1.706 178.575 176.870 -0.001 0.000 1.004 16 L CA -0.830 54.001 54.840 -0.014 0.000 0.823 16 L CB 1.659 43.704 42.059 -0.023 0.000 1.236 16 L HN 0.195 nan 8.230 nan 0.000 0.415 17 R N 0.749 121.255 120.500 0.009 0.000 2.080 17 R HA -0.138 4.202 4.340 -0.001 0.000 0.236 17 R C 0.618 176.931 176.300 0.021 0.000 1.137 17 R CA 1.518 57.626 56.100 0.013 0.000 0.943 17 R CB -0.089 30.222 30.300 0.019 0.000 0.846 17 R HN 0.613 nan 8.270 nan 0.000 0.431 18 D N -0.977 119.437 120.400 0.023 0.000 2.712 18 D HA 0.108 4.748 4.640 -0.001 0.000 0.300 18 D C -1.244 175.066 176.300 0.016 0.000 1.521 18 D CA -0.116 53.901 54.000 0.028 0.000 0.790 18 D CB 0.636 41.453 40.800 0.028 0.000 1.155 18 D HN -0.009 nan 8.370 nan 0.000 0.456 19 V N -2.217 117.695 119.914 -0.003 0.000 3.001 19 V HA 0.832 4.951 4.120 -0.001 0.000 0.314 19 V C -0.455 175.583 176.094 -0.094 0.000 1.099 19 V CA -0.808 61.469 62.300 -0.039 0.000 0.989 19 V CB 2.306 34.108 31.823 -0.035 0.000 1.040 19 V HN -0.213 nan 8.190 nan 0.000 0.434 20 V N 2.793 122.596 119.914 -0.185 0.000 2.483 20 V HA 0.476 4.595 4.120 -0.001 0.000 0.297 20 V C -0.343 175.451 176.094 -0.501 0.000 1.027 20 V CA -0.460 61.629 62.300 -0.351 0.000 0.855 20 V CB 1.899 33.453 31.823 -0.448 0.000 0.995 20 V HN 0.816 nan 8.190 nan 0.000 0.424 21 V N 5.982 125.656 119.914 -0.399 0.000 2.333 21 V HA 0.399 4.519 4.120 -0.001 0.000 0.274 21 V C -0.565 175.323 176.094 -0.342 0.000 1.028 21 V CA -0.698 61.417 62.300 -0.308 0.000 0.851 21 V CB 0.613 32.342 31.823 -0.156 0.000 1.000 21 V HN 0.686 nan 8.190 nan 0.000 0.456 22 Y N 5.552 125.814 120.300 -0.063 0.000 2.301 22 Y HA 0.385 4.934 4.550 -0.001 0.000 0.325 22 Y C -1.741 174.098 175.900 -0.103 0.000 1.203 22 Y CA -2.837 55.218 58.100 -0.075 0.000 1.255 22 Y CB 0.189 38.617 38.460 -0.052 0.000 1.232 22 Y HN 0.453 nan 8.280 nan 0.000 0.501 23 P HA -0.088 nan 4.420 nan 0.000 0.263 23 P C -0.698 176.486 177.300 -0.193 0.000 1.162 23 P CA 0.953 63.903 63.100 -0.251 0.000 0.758 23 P CB -0.098 31.412 31.700 -0.317 0.000 0.773 27 I N 5.649 126.210 120.570 -0.015 0.000 2.752 27 I HA 0.578 4.747 4.170 -0.001 0.000 0.295 27 I C -2.666 173.419 176.117 -0.053 0.000 1.219 27 I CA -2.231 59.058 61.300 -0.018 0.000 1.030 27 I CB 4.014 42.004 38.000 -0.016 0.000 1.259 27 I HN 0.477 nan 8.210 nan 0.000 0.423 28 P HA 0.285 nan 4.420 nan 0.000 0.282 28 P C -1.259 175.900 177.300 -0.235 0.000 1.274 28 P CA -0.141 62.830 63.100 -0.214 0.000 0.770 28 P CB 0.678 32.244 31.700 -0.224 0.000 0.867 29 L N 4.388 125.444 121.223 -0.278 0.000 2.307 29 L HA 0.450 4.790 4.340 -0.001 0.000 0.282 29 L C 0.139 176.821 176.870 -0.313 0.000 1.051 29 L CA -0.740 54.003 54.840 -0.161 0.000 0.804 29 L CB 0.503 42.517 42.059 -0.075 0.000 1.197 29 L HN 0.253 nan 8.230 nan 0.000 0.431 30 F N 2.469 122.421 119.950 0.004 0.000 2.361 30 F HA 0.449 4.975 4.527 -0.001 0.000 0.364 30 F C -0.047 175.758 175.800 0.009 0.000 1.117 30 F CA -0.800 57.204 58.000 0.007 0.000 1.071 30 F CB 1.628 40.632 39.000 0.007 0.000 1.188 30 F HN 0.027 nan 8.300 nan 0.000 0.464 31 V N 2.070 122.060 119.914 0.128 0.000 2.448 31 V HA 0.675 4.794 4.120 -0.001 0.000 0.295 31 V C 0.420 176.564 176.094 0.084 0.000 1.025 31 V CA -0.615 61.737 62.300 0.086 0.000 0.859 31 V CB 1.452 33.301 31.823 0.045 0.000 0.988 31 V HN 0.919 nan 8.190 nan 0.000 0.431 32 G N 3.955 112.799 108.800 0.074 0.000 4.110 32 G HA2 0.256 4.216 3.960 -0.001 0.000 0.292 32 G HA3 0.256 4.216 3.960 -0.001 0.000 0.292 32 G C 0.240 175.168 174.900 0.047 0.000 1.020 32 G CA -0.459 44.677 45.100 0.060 0.000 0.808 32 G HN 0.545 nan 8.290 nan 0.000 0.474 33 R N 0.218 120.747 120.500 0.048 0.000 2.474 33 R HA 0.327 4.667 4.340 -0.001 0.000 0.295 33 R C 0.528 176.851 176.300 0.039 0.000 0.980 33 R CA -0.604 55.523 56.100 0.044 0.000 0.934 33 R CB 1.909 32.241 30.300 0.054 0.000 1.101 33 R HN 0.148 nan 8.270 nan 0.000 0.469 34 E N 1.649 121.868 120.200 0.032 0.000 2.409 34 E HA -0.149 4.201 4.350 -0.001 0.000 0.198 34 E C 0.447 177.065 176.600 0.030 0.000 1.024 34 E CA 1.084 57.500 56.400 0.026 0.000 0.861 34 E CB 0.357 30.068 29.700 0.018 0.000 0.788 34 E HN 0.344 nan 8.360 nan 0.000 0.521 35 K N -1.027 119.396 120.400 0.038 0.000 2.354 35 K HA 0.119 4.439 4.320 -0.001 0.000 0.194 35 K C 1.566 178.210 176.600 0.074 0.000 1.038 35 K CA 0.190 56.504 56.287 0.044 0.000 1.052 35 K CB 0.765 33.283 32.500 0.030 0.000 0.861 35 K HN -0.044 nan 8.250 nan 0.000 0.535 36 S N 1.019 116.762 115.700 0.071 0.000 2.527 36 S HA 0.059 4.529 4.470 -0.001 0.000 0.225 36 S C 1.837 176.466 174.600 0.049 0.000 1.046 36 S CA 0.103 58.350 58.200 0.078 0.000 0.929 36 S CB 0.002 63.246 63.200 0.074 0.000 0.851 36 S HN 0.053 nan 8.310 nan 0.000 0.565 37 I N 2.706 123.298 120.570 0.037 0.000 2.185 37 I HA -0.215 3.955 4.170 -0.001 0.000 0.246 37 I C 2.366 178.489 176.117 0.011 0.000 1.088 37 I CA 1.538 62.851 61.300 0.021 0.000 1.347 37 I CB -1.243 36.770 38.000 0.021 0.000 1.041 37 I HN 0.276 nan 8.210 nan 0.000 0.415 38 R N -0.032 120.478 120.500 0.017 0.000 2.152 38 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 38 R C 2.411 178.695 176.300 -0.025 0.000 1.117 38 R CA 1.557 57.661 56.100 0.007 0.000 0.981 38 R CB -0.462 29.853 30.300 0.024 0.000 0.870 38 R HN 0.438 nan 8.270 nan 0.000 0.451 39 C N 0.180 119.461 119.300 -0.032 0.000 2.551 39 C HA 0.181 4.641 4.460 -0.001 0.000 0.277 39 C C 2.394 177.341 174.990 -0.073 0.000 1.349 39 C CA -0.176 58.772 59.018 -0.116 0.000 1.750 39 C CB -0.741 26.919 27.740 -0.133 0.000 2.058 39 C HN 0.413 nan 8.230 nan 0.000 0.518 40 L N 0.587 121.794 121.223 -0.026 0.000 2.265 40 L HA -0.117 4.223 4.340 -0.001 0.000 0.215 40 L C 2.528 179.387 176.870 -0.019 0.000 1.117 40 L CA 1.487 56.317 54.840 -0.017 0.000 0.782 40 L CB -0.386 41.670 42.059 -0.005 0.000 0.914 40 L HN 0.479 nan 8.230 nan 0.000 0.441 41 E N -0.609 119.578 120.200 -0.021 0.000 2.075 41 E HA -0.058 4.292 4.350 -0.001 0.000 0.190 41 E C 2.277 178.867 176.600 -0.017 0.000 0.969 41 E CA 0.793 57.184 56.400 -0.015 0.000 0.815 41 E CB -0.040 29.654 29.700 -0.010 0.000 0.776 41 E HN 0.445 nan 8.360 nan 0.000 0.457 42 A N 1.606 124.401 122.820 -0.041 0.000 2.067 42 A HA 0.077 4.397 4.320 -0.001 0.000 0.219 42 A C 1.408 178.973 177.584 -0.031 0.000 1.158 42 A CA 1.046 53.055 52.037 -0.047 0.000 0.661 42 A CB -0.258 18.678 19.000 -0.107 0.000 0.801 42 A HN 0.239 nan 8.150 nan 0.000 0.452 46 H N 1.397 120.458 119.070 -0.015 0.000 2.439 46 H HA 0.225 4.781 4.556 -0.001 0.000 0.230 46 H C -0.304 175.020 175.328 -0.008 0.000 1.420 46 H CA 0.018 56.058 56.048 -0.014 0.000 1.305 46 H CB 0.021 29.771 29.762 -0.020 0.000 1.667 46 H HN -0.106 nan 8.280 nan 0.000 0.515 47 D N 1.535 121.931 120.400 -0.005 0.000 3.076 47 D HA -0.214 4.426 4.640 -0.001 0.000 0.218 47 D C 0.549 176.876 176.300 0.045 0.000 1.156 47 D CA 1.433 55.438 54.000 0.007 0.000 0.921 47 D CB -0.471 40.326 40.800 -0.005 0.000 1.113 47 D HN 0.656 nan 8.370 nan 0.000 0.418 48 K N -2.329 118.103 120.400 0.053 0.000 3.349 48 K HA -0.288 4.032 4.320 -0.001 0.000 0.310 48 K C -0.260 176.361 176.600 0.036 0.000 1.267 48 K CA 1.778 58.086 56.287 0.036 0.000 0.920 48 K CB -1.487 31.025 32.500 0.020 0.000 1.240 48 K HN 0.640 nan 8.250 nan 0.000 0.453 49 K N 0.805 121.238 120.400 0.055 0.000 2.235 49 K HA 0.593 4.913 4.320 -0.001 0.000 0.266 49 K C -0.068 176.552 176.600 0.034 0.000 0.980 49 K CA -0.908 55.407 56.287 0.046 0.000 0.849 49 K CB 1.644 34.184 32.500 0.065 0.000 1.098 49 K HN -0.105 nan 8.250 nan 0.000 0.445 53 V N 1.664 121.545 119.914 -0.054 0.000 2.459 53 V HA 0.779 4.898 4.120 -0.001 0.000 0.295 53 V C 0.482 176.565 176.094 -0.020 0.000 1.029 53 V CA -0.457 61.823 62.300 -0.034 0.000 0.874 53 V CB 1.876 33.674 31.823 -0.042 0.000 0.985 53 V HN 0.736 nan 8.190 nan 0.000 0.438 54 A N 4.379 127.234 122.820 0.057 0.000 2.310 54 A HA 0.661 4.981 4.320 -0.001 0.000 0.299 54 A C 0.200 177.879 177.584 0.160 0.000 1.147 54 A CA -0.553 51.545 52.037 0.102 0.000 0.818 54 A CB 0.593 19.664 19.000 0.118 0.000 1.096 54 A HN 0.940 nan 8.150 nan 0.000 0.495 55 Q N 1.653 121.466 119.800 0.022 0.000 2.226 55 Q HA 0.611 4.951 4.340 -0.001 0.000 0.171 55 Q C -0.237 175.678 176.000 -0.142 0.000 1.077 55 Q CA -0.532 55.203 55.803 -0.113 0.000 1.135 55 Q CB 0.261 28.932 28.738 -0.111 0.000 1.413 55 Q HN 0.726 nan 8.270 nan 0.000 0.589 56 K N -0.950 119.316 120.400 -0.224 0.000 1.893 56 K HA 0.240 4.559 4.320 -0.001 0.000 0.252 56 K C -0.758 175.788 176.600 -0.090 0.000 0.877 56 K CA -0.997 55.173 56.287 -0.195 0.000 0.735 56 K CB -0.047 32.178 32.500 -0.458 0.000 1.814 56 K HN 0.634 nan 8.250 nan 0.000 0.602 57 E N 1.178 121.335 120.200 -0.072 0.000 2.604 57 E HA -0.021 4.329 4.350 -0.001 0.000 0.267 57 E C -0.264 176.313 176.600 -0.038 0.000 0.970 57 E CA 0.726 57.105 56.400 -0.035 0.000 0.956 57 E CB -0.032 29.651 29.700 -0.028 0.000 0.939 57 E HN 0.811 nan 8.360 nan 0.000 0.465 58 A N 3.349 126.157 122.820 -0.019 0.000 1.815 58 A HA -0.141 4.179 4.320 -0.001 0.000 0.239 58 A C 0.419 177.992 177.584 -0.018 0.000 1.327 58 A CA 0.742 52.770 52.037 -0.016 0.000 0.710 58 A CB -1.975 17.014 19.000 -0.017 0.000 1.192 58 A HN 0.679 nan 8.150 nan 0.000 0.255 59 S N 1.994 117.689 115.700 -0.009 0.000 3.902 59 S HA 0.215 4.684 4.470 -0.001 0.000 0.176 59 S C 0.781 175.378 174.600 -0.004 0.000 1.153 59 S CA 0.922 59.118 58.200 -0.006 0.000 0.954 59 S CB -0.614 62.589 63.200 0.004 0.000 1.530 59 S HN 1.324 nan 8.310 nan 0.000 0.445 60 T N 2.100 116.648 114.554 -0.010 0.000 2.853 60 T HA 0.052 4.402 4.350 -0.001 0.000 0.298 60 T C 1.084 175.788 174.700 0.006 0.000 0.978 60 T CA -0.617 61.481 62.100 -0.003 0.000 1.152 60 T CB 0.326 69.190 68.868 -0.006 0.000 0.914 60 T HN 0.545 nan 8.240 nan 0.000 0.539 61 D N 3.329 123.737 120.400 0.013 0.000 2.310 61 D HA -0.067 4.573 4.640 -0.001 0.000 0.212 61 D C 0.326 176.647 176.300 0.035 0.000 0.965 61 D CA 0.905 54.918 54.000 0.023 0.000 0.879 61 D CB 0.129 40.942 40.800 0.021 0.000 0.921 61 D HN 0.524 nan 8.370 nan 0.000 0.510 62 E N 1.277 121.496 120.200 0.032 0.000 2.751 62 E HA 0.265 4.614 4.350 -0.001 0.000 0.219 62 E C -2.377 174.257 176.600 0.056 0.000 1.060 62 E CA -1.690 54.739 56.400 0.048 0.000 0.893 62 E CB 1.225 30.945 29.700 0.033 0.000 1.300 62 E HN 0.304 nan 8.360 nan 0.000 0.433 63 P HA 0.171 nan 4.420 nan 0.000 0.280 63 P C 0.590 177.963 177.300 0.122 0.000 1.244 63 P CA -0.215 62.915 63.100 0.050 0.000 0.784 63 P CB 1.280 32.974 31.700 -0.010 0.000 0.913 64 G N 0.783 109.625 108.800 0.071 0.000 2.928 64 G HA2 0.287 4.246 3.960 -0.001 0.000 0.163 64 G HA3 0.287 4.246 3.960 -0.001 0.000 0.163 64 G C 0.739 175.727 174.900 0.146 0.000 1.573 64 G CA 0.086 45.249 45.100 0.104 0.000 1.084 64 G HN 0.386 nan 8.290 nan 0.000 0.569 65 V N -2.618 117.351 119.914 0.092 0.000 3.635 65 V HA 0.218 4.338 4.120 -0.001 0.000 0.266 65 V C 1.282 177.381 176.094 0.009 0.000 1.316 65 V CA 0.579 62.931 62.300 0.086 0.000 1.060 65 V CB 0.059 31.940 31.823 0.096 0.000 0.820 65 V HN 0.401 nan 8.190 nan 0.000 0.447 66 N N 1.102 119.793 118.700 -0.014 0.000 2.280 66 N HA 0.038 4.778 4.740 -0.001 0.000 0.192 66 N C 0.413 175.866 175.510 -0.094 0.000 1.109 66 N CA 0.888 53.910 53.050 -0.045 0.000 0.855 66 N CB 0.369 38.834 38.487 -0.035 0.000 0.974 66 N HN 0.533 nan 8.380 nan 0.000 0.482 67 D N 0.398 120.737 120.400 -0.101 0.000 2.340 67 D HA 0.140 4.779 4.640 -0.001 0.000 0.220 67 D C 0.353 176.516 176.300 -0.228 0.000 1.039 67 D CA 0.297 54.207 54.000 -0.150 0.000 0.866 67 D CB 0.444 41.183 40.800 -0.103 0.000 0.913 67 D HN 0.188 nan 8.370 nan 0.000 0.523 68 L N -0.114 120.983 121.223 -0.210 0.000 2.352 68 L HA 0.384 4.724 4.340 -0.001 0.000 0.269 68 L C 0.245 176.989 176.870 -0.209 0.000 1.034 68 L CA -1.020 53.694 54.840 -0.211 0.000 0.806 68 L CB 1.007 42.962 42.059 -0.172 0.000 1.244 68 L HN -0.156 nan 8.230 nan 0.000 0.447 69 F N -0.405 119.503 119.950 -0.071 0.000 2.399 69 F HA 0.048 4.575 4.527 -0.001 0.000 0.313 69 F C 1.742 177.512 175.800 -0.050 0.000 1.202 69 F CA -0.095 57.873 58.000 -0.054 0.000 1.192 69 F CB 0.938 39.905 39.000 -0.055 0.000 1.256 69 F HN 0.546 nan 8.300 nan 0.000 0.558 70 T N -0.273 114.414 114.554 0.221 0.000 2.904 70 T HA 0.015 4.365 4.350 -0.001 0.000 0.267 70 T C 0.413 175.153 174.700 0.067 0.000 1.059 70 T CA 0.620 62.780 62.100 0.100 0.000 1.137 70 T CB -0.147 68.768 68.868 0.078 0.000 0.879 70 T HN 0.153 nan 8.240 nan 0.000 0.467 71 V N 0.478 120.430 119.914 0.063 0.000 2.715 71 V HA 0.812 4.932 4.120 -0.001 0.000 0.310 71 V C 0.477 176.568 176.094 -0.005 0.000 1.054 71 V CA -0.653 61.654 62.300 0.011 0.000 0.928 71 V CB 1.690 33.499 31.823 -0.024 0.000 1.007 71 V HN 0.497 nan 8.190 nan 0.000 0.437 72 G N 1.671 110.461 108.800 -0.018 0.000 2.975 72 G HA2 0.681 4.641 3.960 -0.001 0.000 0.291 72 G HA3 0.681 4.641 3.960 -0.001 0.000 0.291 72 G C -1.145 173.725 174.900 -0.050 0.000 1.334 72 G CA -0.461 44.617 45.100 -0.037 0.000 0.843 72 G HN 0.553 nan 8.290 nan 0.000 0.548 73 T N 0.348 114.865 114.554 -0.062 0.000 2.824 73 T HA 0.501 4.850 4.350 -0.001 0.000 0.282 73 T C -0.270 174.401 174.700 -0.049 0.000 0.993 73 T CA -0.276 61.782 62.100 -0.070 0.000 0.967 73 T CB 1.766 70.574 68.868 -0.099 0.000 0.960 73 T HN 0.398 nan 8.240 nan 0.000 0.441 74 V N 2.866 122.756 119.914 -0.040 0.000 2.508 74 V HA 0.634 4.753 4.120 -0.001 0.000 0.281 74 V C 0.363 176.434 176.094 -0.038 0.000 1.041 74 V CA -0.322 61.969 62.300 -0.015 0.000 1.016 74 V CB 0.483 32.322 31.823 0.027 0.000 0.984 74 V HN 1.090 nan 8.190 nan 0.000 0.478 75 A N 4.122 126.927 122.820 -0.026 0.000 2.398 75 A HA 0.769 5.089 4.320 -0.001 0.000 0.301 75 A C -0.051 177.524 177.584 -0.015 0.000 1.041 75 A CA -0.415 51.603 52.037 -0.033 0.000 0.711 75 A CB 1.777 20.751 19.000 -0.044 0.000 1.240 75 A HN 0.947 nan 8.150 nan 0.000 0.420 76 S N 1.858 117.552 115.700 -0.011 0.000 2.617 76 S HA 0.710 5.180 4.470 -0.001 0.000 0.269 76 S C -0.119 174.476 174.600 -0.008 0.000 1.292 76 S CA -0.450 57.750 58.200 -0.000 0.000 1.010 76 S CB 0.414 63.618 63.200 0.007 0.000 0.944 76 S HN 0.552 nan 8.310 nan 0.000 0.536 77 I N 2.466 123.033 120.570 -0.005 0.000 2.315 77 I HA 0.201 4.371 4.170 -0.001 0.000 0.291 77 I C 0.201 176.311 176.117 -0.012 0.000 1.006 77 I CA -0.623 60.669 61.300 -0.014 0.000 1.265 77 I CB 1.133 39.125 38.000 -0.013 0.000 1.387 77 I HN 0.562 nan 8.210 nan 0.000 0.475 78 L N 5.536 126.748 121.223 -0.018 0.000 2.375 78 L HA 0.098 4.438 4.340 -0.001 0.000 0.215 78 L C 0.689 177.547 176.870 -0.019 0.000 1.108 78 L CA 1.080 55.911 54.840 -0.014 0.000 0.830 78 L CB -0.284 41.767 42.059 -0.012 0.000 0.959 78 L HN 0.814 nan 8.230 nan 0.000 0.457 82 K N 3.521 123.928 120.400 0.011 0.000 2.469 82 K HA 0.518 4.838 4.320 -0.001 0.000 0.274 82 K C -0.830 175.791 176.600 0.035 0.000 0.983 82 K CA 0.369 56.669 56.287 0.023 0.000 0.974 82 K CB 0.484 32.996 32.500 0.019 0.000 0.913 82 K HN 0.491 nan 8.250 nan 0.000 0.493 83 L N 4.151 125.403 121.223 0.049 0.000 2.323 83 L HA 0.329 4.669 4.340 -0.001 0.000 0.265 83 L C -1.431 175.467 176.870 0.045 0.000 1.012 83 L CA -2.293 52.582 54.840 0.059 0.000 0.820 83 L CB 1.775 43.892 42.059 0.096 0.000 1.334 83 L HN 0.507 nan 8.230 nan 0.000 0.427 84 P HA -0.232 nan 4.420 nan 0.000 0.219 84 P C 0.511 177.826 177.300 0.026 0.000 1.151 84 P CA 1.606 64.723 63.100 0.028 0.000 0.850 84 P CB -0.043 31.672 31.700 0.025 0.000 0.784 85 D N -2.455 117.963 120.400 0.031 0.000 2.325 85 D HA 0.095 4.735 4.640 -0.001 0.000 0.225 85 D C 1.115 177.433 176.300 0.031 0.000 1.096 85 D CA 0.478 54.494 54.000 0.026 0.000 0.844 85 D CB -0.429 40.384 40.800 0.021 0.000 0.925 85 D HN 0.242 nan 8.370 nan 0.000 0.513 86 G N 0.426 109.247 108.800 0.035 0.000 2.132 86 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.234 86 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.234 86 G C 0.154 175.081 174.900 0.045 0.000 0.989 86 G CA 0.363 45.483 45.100 0.034 0.000 0.676 86 G HN 0.561 nan 8.290 nan 0.000 0.522 87 T N 0.214 114.806 114.554 0.063 0.000 2.797 87 T HA 0.547 4.896 4.350 -0.001 0.000 0.279 87 T C 0.352 175.108 174.700 0.093 0.000 0.991 87 T CA -0.214 61.939 62.100 0.088 0.000 0.979 87 T CB 1.398 70.340 68.868 0.123 0.000 0.943 87 T HN 0.625 nan 8.240 nan 0.000 0.444 88 V N 6.943 126.895 119.914 0.065 0.000 2.389 88 V HA 0.313 4.433 4.120 -0.001 0.000 0.264 88 V C 0.661 176.735 176.094 -0.034 0.000 1.049 88 V CA -0.647 61.666 62.300 0.020 0.000 0.932 88 V CB 0.632 32.455 31.823 -0.000 0.000 1.011 88 V HN 0.800 nan 8.190 nan 0.000 0.475 89 K N 5.132 125.479 120.400 -0.088 0.000 2.315 89 K HA 0.352 4.672 4.320 -0.001 0.000 0.291 89 K C -0.694 175.743 176.600 -0.271 0.000 1.074 89 K CA -0.218 55.853 56.287 -0.361 0.000 0.936 89 K CB 1.022 33.334 32.500 -0.312 0.000 1.049 89 K HN 0.548 nan 8.250 nan 0.000 0.471 90 V N 6.990 126.732 119.914 -0.287 0.000 2.328 90 V HA 0.328 4.447 4.120 -0.001 0.000 0.278 90 V C -0.951 175.032 176.094 -0.185 0.000 1.021 90 V CA -1.001 61.193 62.300 -0.177 0.000 0.838 90 V CB 1.062 32.822 31.823 -0.106 0.000 0.999 90 V HN 0.778 nan 8.190 nan 0.000 0.447 91 L N 7.898 129.038 121.223 -0.139 0.000 2.349 91 L HA 0.689 5.028 4.340 -0.001 0.000 0.275 91 L C -0.174 176.655 176.870 -0.069 0.000 1.115 91 L CA 0.519 55.295 54.840 -0.106 0.000 0.820 91 L CB 1.520 43.534 42.059 -0.075 0.000 1.135 91 L HN 0.730 nan 8.230 nan 0.000 0.445 92 V N 1.229 121.108 119.914 -0.057 0.000 3.078 92 V HA 0.673 4.793 4.120 -0.001 0.000 0.311 92 V C -0.856 175.223 176.094 -0.026 0.000 1.138 92 V CA -0.881 61.395 62.300 -0.040 0.000 1.007 92 V CB 1.806 33.602 31.823 -0.045 0.000 1.045 92 V HN 0.785 nan 8.190 nan 0.000 0.432 93 E N 1.129 121.318 120.200 -0.019 0.000 2.234 93 E HA 0.604 4.954 4.350 -0.001 0.000 0.266 93 E C -0.101 176.479 176.600 -0.032 0.000 0.877 93 E CA -0.574 55.819 56.400 -0.010 0.000 0.758 93 E CB 2.092 31.799 29.700 0.011 0.000 1.170 93 E HN 1.207 nan 8.360 nan 0.000 0.415 94 G N 3.593 112.364 108.800 -0.049 0.000 2.432 94 G HA2 0.298 4.258 3.960 -0.001 0.000 0.257 94 G HA3 0.298 4.258 3.960 -0.001 0.000 0.257 94 G C 0.547 175.354 174.900 -0.157 0.000 1.238 94 G CA -0.212 44.833 45.100 -0.090 0.000 0.838 94 G HN 0.547 nan 8.290 nan 0.000 0.547 95 L N 0.646 121.774 121.223 -0.159 0.000 2.546 95 L HA 0.375 4.715 4.340 -0.001 0.000 0.182 95 L C 1.037 177.740 176.870 -0.278 0.000 1.167 95 L CA 0.400 55.118 54.840 -0.205 0.000 0.845 95 L CB -0.028 41.970 42.059 -0.102 0.000 1.134 95 L HN 0.411 nan 8.230 nan 0.000 0.500 96 Q N 0.073 119.739 119.800 -0.224 0.000 2.391 96 Q HA 0.309 4.648 4.340 -0.001 0.000 0.279 96 Q C -1.260 174.623 176.000 -0.194 0.000 1.028 96 Q CA -0.841 54.805 55.803 -0.261 0.000 0.836 96 Q CB 2.817 31.294 28.738 -0.435 0.000 1.414 96 Q HN 0.135 nan 8.270 nan 0.000 0.397 97 R N 0.579 120.987 120.500 -0.153 0.000 2.539 97 R HA 0.804 5.143 4.340 -0.001 0.000 0.275 97 R C -0.953 175.308 176.300 -0.065 0.000 1.077 97 R CA -0.256 55.791 56.100 -0.089 0.000 1.097 97 R CB 0.692 30.959 30.300 -0.055 0.000 1.018 97 R HN 0.526 nan 8.270 nan 0.000 0.483 98 A N 2.246 125.059 122.820 -0.012 0.000 2.549 98 A HA 0.484 4.803 4.320 -0.001 0.000 0.297 98 A C -0.874 176.730 177.584 0.033 0.000 1.061 98 A CA -1.006 51.058 52.037 0.045 0.000 0.690 98 A CB 1.696 20.759 19.000 0.105 0.000 1.287 98 A HN 0.848 nan 8.150 nan 0.000 0.402 99 R N 2.066 122.592 120.500 0.043 0.000 2.404 99 R HA 0.543 4.882 4.340 -0.001 0.000 0.291 99 R C -0.778 175.543 176.300 0.035 0.000 1.025 99 R CA -0.625 55.495 56.100 0.032 0.000 0.991 99 R CB 0.505 30.822 30.300 0.028 0.000 1.053 99 R HN 0.598 nan 8.270 nan 0.000 0.479 100 I N 3.929 124.518 120.570 0.031 0.000 2.436 100 I HA 0.001 4.171 4.170 -0.001 0.000 0.289 100 I C 0.956 177.090 176.117 0.027 0.000 1.083 100 I CA 0.376 61.693 61.300 0.029 0.000 1.372 100 I CB 1.195 39.210 38.000 0.025 0.000 1.408 100 I HN 0.825 nan 8.210 nan 0.000 0.516 101 S N 4.972 120.688 115.700 0.026 0.000 2.335 101 S HA 0.167 4.637 4.470 -0.001 0.000 0.217 101 S C 0.742 175.355 174.600 0.021 0.000 1.032 101 S CA 0.832 59.045 58.200 0.022 0.000 0.985 101 S CB 0.240 63.452 63.200 0.020 0.000 0.896 101 S HN 0.834 nan 8.310 nan 0.000 0.445 102 A N 1.136 123.971 122.820 0.025 0.000 2.577 102 A HA 0.576 4.896 4.320 -0.001 0.000 0.297 102 A C -1.007 176.600 177.584 0.039 0.000 1.060 102 A CA -0.891 51.163 52.037 0.028 0.000 0.697 102 A CB 0.881 19.895 19.000 0.023 0.000 1.281 102 A HN 0.229 nan 8.150 nan 0.000 0.402 103 L N -0.327 120.926 121.223 0.049 0.000 2.376 103 L HA 1.026 5.366 4.340 -0.001 0.000 0.267 103 L C -0.089 176.836 176.870 0.092 0.000 1.035 103 L CA -0.680 54.208 54.840 0.081 0.000 0.800 103 L CB 0.558 42.675 42.059 0.095 0.000 1.290 103 L HN 1.220 nan 8.230 nan 0.000 0.462 104 S N -1.120 114.655 115.700 0.124 0.000 2.603 104 S HA 0.269 4.738 4.470 -0.001 0.000 0.274 104 S C -0.816 173.803 174.600 0.032 0.000 1.168 104 S CA -0.753 57.489 58.200 0.070 0.000 0.963 104 S CB 1.315 64.532 63.200 0.027 0.000 1.078 104 S HN 0.720 nan 8.310 nan 0.000 0.477 105 D N 2.461 122.836 120.400 -0.042 0.000 2.455 105 D HA 0.066 4.706 4.640 -0.001 0.000 0.234 105 D C -0.534 175.591 176.300 -0.291 0.000 1.224 105 D CA -0.058 53.770 54.000 -0.287 0.000 0.999 105 D CB -0.053 40.600 40.800 -0.245 0.000 1.072 105 D HN 0.415 nan 8.370 nan 0.000 0.514 106 N N 2.392 120.887 118.700 -0.342 0.000 3.050 106 N HA 0.155 4.894 4.740 -0.001 0.000 0.289 106 N C 1.283 176.503 175.510 -0.483 0.000 1.209 106 N CA 0.347 53.201 53.050 -0.326 0.000 1.154 106 N CB 0.648 38.995 38.487 -0.233 0.000 1.444 106 N HN 0.701 nan 8.380 nan 0.000 0.529 107 G N 1.745 110.335 108.800 -0.351 0.000 5.353 107 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.283 107 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.283 107 G C 0.822 175.520 174.900 -0.336 0.000 1.457 107 G CA 0.536 45.457 45.100 -0.299 0.000 0.951 107 G HN 0.484 nan 8.290 nan 0.000 0.731 108 E N -0.044 119.881 120.200 -0.458 0.000 2.629 108 E HA 0.224 4.573 4.350 -0.001 0.000 0.197 108 E C 1.334 177.659 176.600 -0.459 0.000 0.955 108 E CA 0.508 56.709 56.400 -0.333 0.000 1.191 108 E CB -0.177 29.451 29.700 -0.119 0.000 1.175 108 E HN 0.882 nan 8.360 nan 0.000 0.501 109 H N -0.587 118.313 119.070 -0.283 0.000 2.408 109 H HA 0.346 4.902 4.556 -0.001 0.000 0.345 109 H C -0.647 174.398 175.328 -0.472 0.000 1.547 109 H CA -0.215 55.687 56.048 -0.245 0.000 1.447 109 H CB 0.174 29.905 29.762 -0.051 0.000 1.686 109 H HN -0.074 nan 8.280 nan 0.000 0.625 110 F N -0.206 119.830 119.950 0.143 0.000 2.477 110 F HA 0.276 4.803 4.527 -0.001 0.000 0.335 110 F C 0.231 176.084 175.800 0.090 0.000 1.130 110 F CA -0.689 57.348 58.000 0.061 0.000 0.948 110 F CB 2.051 41.070 39.000 0.032 0.000 1.154 110 F HN 0.369 nan 8.300 nan 0.000 0.439 111 S N 2.066 117.884 115.700 0.196 0.000 2.554 111 S HA 0.888 5.358 4.470 -0.001 0.000 0.278 111 S C -0.349 174.320 174.600 0.115 0.000 1.242 111 S CA -0.397 57.884 58.200 0.134 0.000 1.051 111 S CB 1.195 64.445 63.200 0.083 0.000 0.986 111 S HN 0.797 nan 8.310 nan 0.000 0.502 112 A N 3.037 125.906 122.820 0.081 0.000 2.604 112 A HA 0.788 5.108 4.320 -0.001 0.000 0.295 112 A C -1.562 176.048 177.584 0.043 0.000 1.067 112 A CA -0.950 51.125 52.037 0.064 0.000 0.683 112 A CB 1.296 20.335 19.000 0.066 0.000 1.281 112 A HN 0.617 nan 8.150 nan 0.000 0.407 113 K N -0.369 120.053 120.400 0.036 0.000 2.400 113 K HA 0.939 5.259 4.320 -0.001 0.000 0.246 113 K C -0.863 175.755 176.600 0.031 0.000 0.995 113 K CA 0.107 56.411 56.287 0.029 0.000 0.840 113 K CB 2.443 34.955 32.500 0.021 0.000 1.293 113 K HN 1.845 nan 8.250 nan 0.000 0.445 114 A N 1.462 124.302 122.820 0.032 0.000 2.401 114 A HA 0.460 4.779 4.320 -0.001 0.000 0.313 114 A C -1.267 176.339 177.584 0.038 0.000 1.013 114 A CA -0.731 51.324 52.037 0.030 0.000 1.034 114 A CB 0.486 19.492 19.000 0.011 0.000 1.324 114 A HN 0.470 nan 8.150 nan 0.000 0.366 115 E N -0.036 120.208 120.200 0.073 0.000 2.221 115 E HA 0.647 4.996 4.350 -0.001 0.000 0.242 115 E C -1.803 174.963 176.600 0.277 0.000 1.218 115 E CA -0.391 56.076 56.400 0.112 0.000 0.912 115 E CB 1.155 30.909 29.700 0.089 0.000 1.771 115 E HN 0.701 nan 8.360 nan 0.000 0.490 116 Y N 0.443 120.743 120.300 -0.000 0.000 2.452 116 Y HA 0.165 4.715 4.550 -0.001 0.000 0.323 116 Y C -1.306 174.592 175.900 -0.003 0.000 1.244 116 Y CA -0.757 57.342 58.100 -0.001 0.000 1.158 116 Y CB 0.986 39.447 38.460 0.002 0.000 1.332 116 Y HN 0.328 nan 8.280 nan 0.000 0.456 117 L N 3.623 124.800 121.223 -0.077 0.000 2.319 117 L HA 0.711 5.051 4.340 -0.001 0.000 0.280 117 L C -0.497 176.346 176.870 -0.045 0.000 1.099 117 L CA 0.738 55.540 54.840 -0.063 0.000 0.828 117 L CB 0.475 42.472 42.059 -0.102 0.000 1.150 117 L HN 0.994 nan 8.230 nan 0.000 0.442 118 E N 2.708 122.910 120.200 0.002 0.000 2.665 118 E HA 0.410 4.760 4.350 -0.001 0.000 0.396 118 E C -0.916 175.693 176.600 0.015 0.000 1.050 118 E CA 0.029 56.437 56.400 0.015 0.000 0.731 118 E CB -0.025 29.706 29.700 0.052 0.000 1.568 118 E HN 0.751 nan 8.360 nan 0.000 0.385 119 S N 0.776 116.477 115.700 0.002 0.000 2.446 119 S HA 0.724 5.194 4.470 -0.001 0.000 0.230 119 S C -2.603 171.994 174.600 -0.005 0.000 1.051 119 S CA -0.808 57.392 58.200 0.001 0.000 1.113 119 S CB 1.185 64.385 63.200 0.001 0.000 1.184 119 S HN 0.360 nan 8.310 nan 0.000 0.435 120 P HA 0.771 nan 4.420 nan 0.000 0.344 120 P C -0.440 176.857 177.300 -0.006 0.000 1.321 120 P CA -0.357 62.740 63.100 -0.006 0.000 0.773 120 P CB 0.461 32.158 31.700 -0.003 0.000 1.723 121 T N -1.485 113.065 114.554 -0.007 0.000 2.864 121 T HA 0.583 4.932 4.350 -0.001 0.000 0.299 121 T C 0.109 174.806 174.700 -0.005 0.000 1.166 121 T CA -0.537 61.559 62.100 -0.006 0.000 1.007 121 T CB 0.805 69.667 68.868 -0.009 0.000 1.219 121 T HN 0.134 nan 8.240 nan 0.000 0.506 122 I N 0.981 121.549 120.570 -0.004 0.000 2.970 122 I HA 0.436 4.605 4.170 -0.001 0.000 0.310 122 I C -0.063 176.052 176.117 -0.004 0.000 1.010 122 I CA -0.164 61.134 61.300 -0.003 0.000 1.228 122 I CB 0.489 38.487 38.000 -0.002 0.000 1.433 122 I HN 0.752 nan 8.210 nan 0.000 0.573 123 D N 2.470 122.868 120.400 -0.003 0.000 4.161 123 D HA -0.181 4.458 4.640 -0.001 0.000 0.246 123 D C 0.293 176.590 176.300 -0.004 0.000 1.064 123 D CA 0.561 54.559 54.000 -0.003 0.000 1.187 123 D CB -0.210 40.588 40.800 -0.003 0.000 0.871 123 D HN 0.735 nan 8.370 nan 0.000 0.413 124 E N 1.532 121.730 120.200 -0.004 0.000 2.478 124 E HA 0.066 4.415 4.350 -0.001 0.000 0.194 124 E C 1.795 178.392 176.600 -0.005 0.000 1.045 124 E CA 0.171 56.568 56.400 -0.005 0.000 0.868 124 E CB 0.287 29.984 29.700 -0.004 0.000 0.885 124 E HN 0.383 nan 8.360 nan 0.000 0.505 125 R N 0.614 121.111 120.500 -0.004 0.000 2.057 125 R HA -0.047 4.293 4.340 -0.001 0.000 0.229 125 R C 1.997 178.295 176.300 -0.004 0.000 1.136 125 R CA 1.430 57.528 56.100 -0.003 0.000 0.952 125 R CB 0.026 30.324 30.300 -0.003 0.000 0.848 125 R HN 0.113 nan 8.270 nan 0.000 0.430 126 E N 0.177 120.375 120.200 -0.004 0.000 2.049 126 E HA -0.307 4.042 4.350 -0.001 0.000 0.198 126 E C 1.898 178.494 176.600 -0.007 0.000 1.007 126 E CA 1.660 58.057 56.400 -0.005 0.000 0.809 126 E CB -0.054 29.643 29.700 -0.005 0.000 0.749 126 E HN 0.438 nan 8.360 nan 0.000 0.450 127 Q N 0.439 120.235 119.800 -0.008 0.000 2.226 127 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 127 Q C 1.737 177.731 176.000 -0.010 0.000 0.975 127 Q CA 1.177 56.974 55.803 -0.010 0.000 0.866 127 Q CB 0.115 28.846 28.738 -0.011 0.000 0.915 127 Q HN 0.292 nan 8.270 nan 0.000 0.440 128 E N -0.657 119.539 120.200 -0.007 0.000 2.031 128 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 128 E C 2.044 178.641 176.600 -0.005 0.000 0.994 128 E CA 1.610 58.006 56.400 -0.006 0.000 0.800 128 E CB 0.081 29.779 29.700 -0.004 0.000 0.752 128 E HN 0.185 nan 8.360 nan 0.000 0.447 129 V N 1.364 121.276 119.914 -0.005 0.000 2.255 129 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 129 V C 2.375 178.466 176.094 -0.005 0.000 1.051 129 V CA 1.699 63.997 62.300 -0.004 0.000 1.018 129 V CB -0.502 31.319 31.823 -0.003 0.000 0.641 129 V HN 0.267 nan 8.190 nan 0.000 0.445 130 L N -0.144 121.074 121.223 -0.008 0.000 2.079 130 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 130 L C 2.314 179.175 176.870 -0.015 0.000 1.081 130 L CA 1.777 56.610 54.840 -0.012 0.000 0.752 130 L CB -0.482 41.569 42.059 -0.014 0.000 0.896 130 L HN 0.114 nan 8.230 nan 0.000 0.433 131 V N -0.073 119.833 119.914 -0.014 0.000 2.261 131 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 131 V C 2.727 178.818 176.094 -0.005 0.000 1.047 131 V CA 2.214 64.505 62.300 -0.015 0.000 1.015 131 V CB -0.612 31.202 31.823 -0.014 0.000 0.642 131 V HN 0.464 nan 8.190 nan 0.000 0.446 132 R N -0.258 120.242 120.500 -0.000 0.000 2.103 132 R HA -0.178 4.161 4.340 -0.001 0.000 0.242 132 R C 2.356 178.663 176.300 0.012 0.000 1.142 132 R CA 2.095 58.200 56.100 0.007 0.000 0.960 132 R CB -0.832 29.471 30.300 0.005 0.000 0.858 132 R HN 0.565 nan 8.270 nan 0.000 0.439 133 T N 0.796 115.354 114.554 0.006 0.000 2.708 133 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 133 T C 1.971 176.678 174.700 0.012 0.000 1.037 133 T CA 1.398 63.503 62.100 0.007 0.000 1.146 133 T CB -0.317 68.550 68.868 -0.001 0.000 0.865 133 T HN 0.395 nan 8.240 nan 0.000 0.435 134 A N 2.855 125.674 122.820 -0.002 0.000 1.851 134 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 134 A C 2.367 179.973 177.584 0.036 0.000 1.195 134 A CA 1.672 53.702 52.037 -0.011 0.000 0.622 134 A CB -0.932 18.037 19.000 -0.051 0.000 0.831 134 A HN 0.575 nan 8.150 nan 0.000 0.444 135 I N -0.473 120.127 120.570 0.049 0.000 2.194 135 I HA -0.211 3.959 4.170 -0.001 0.000 0.246 135 I C 2.146 178.344 176.117 0.134 0.000 1.093 135 I CA 2.852 64.219 61.300 0.113 0.000 1.355 135 I CB -1.169 36.879 38.000 0.080 0.000 1.046 135 I HN 0.360 nan 8.210 nan 0.000 0.413 136 S N 0.163 115.912 115.700 0.082 0.000 2.402 136 S HA -0.245 4.225 4.470 -0.001 0.000 0.229 136 S C 2.137 176.790 174.600 0.088 0.000 1.021 136 S CA 1.447 59.688 58.200 0.068 0.000 0.974 136 S CB -0.369 62.855 63.200 0.040 0.000 0.800 136 S HN 0.722 nan 8.310 nan 0.000 0.484 137 Q N -0.980 118.879 119.800 0.099 0.000 2.083 137 Q HA -0.063 4.277 4.340 -0.001 0.000 0.198 137 Q C 1.821 177.958 176.000 0.227 0.000 0.969 137 Q CA 1.269 57.140 55.803 0.114 0.000 0.838 137 Q CB -0.283 28.491 28.738 0.060 0.000 0.900 137 Q HN 0.612 nan 8.270 nan 0.000 0.436 138 F N 1.976 121.955 119.950 0.049 0.000 2.095 138 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 138 F C 2.117 177.989 175.800 0.121 0.000 1.104 138 F CA 2.001 60.067 58.000 0.110 0.000 1.232 138 F CB -0.571 38.463 39.000 0.058 0.000 0.987 138 F HN 0.189 nan 8.300 nan 0.000 0.475 139 E N -0.560 119.715 120.200 0.124 0.000 2.065 139 E HA -0.218 4.131 4.350 -0.001 0.000 0.201 139 E C 2.415 179.001 176.600 -0.024 0.000 1.016 139 E CA 1.738 58.125 56.400 -0.023 0.000 0.818 139 E CB -0.880 28.827 29.700 0.012 0.000 0.749 139 E HN 0.447 nan 8.360 nan 0.000 0.453 140 G N -1.037 107.790 108.800 0.045 0.000 2.471 140 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 140 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 140 G C 1.263 176.204 174.900 0.068 0.000 1.125 140 G CA 0.756 45.881 45.100 0.041 0.000 0.775 140 G HN 0.377 nan 8.290 nan 0.000 0.548 141 Y N 1.977 122.273 120.300 -0.006 0.000 2.206 141 Y HA -0.033 4.517 4.550 -0.001 0.000 0.292 141 Y C 2.449 178.316 175.900 -0.055 0.000 1.123 141 Y CA 1.203 59.312 58.100 0.015 0.000 1.142 141 Y CB -0.286 38.257 38.460 0.139 0.000 1.006 141 Y HN 0.218 nan 8.280 nan 0.000 0.518 142 I N -0.219 120.138 120.570 -0.355 0.000 2.264 142 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 142 I C 1.855 177.787 176.117 -0.309 0.000 1.111 142 I CA 1.696 62.728 61.300 -0.448 0.000 1.382 142 I CB -0.685 37.053 38.000 -0.436 0.000 1.060 142 I HN -0.118 nan 8.210 nan 0.000 0.418 143 K N 0.986 121.261 120.400 -0.208 0.000 2.152 143 K HA 0.013 4.332 4.320 -0.001 0.000 0.206 143 K C 1.978 178.495 176.600 -0.138 0.000 1.048 143 K CA 1.666 57.869 56.287 -0.139 0.000 0.933 143 K CB -0.568 31.881 32.500 -0.086 0.000 0.721 143 K HN 0.474 nan 8.250 nan 0.000 0.447 144 L N -0.584 120.536 121.223 -0.171 0.000 2.416 144 L HA 0.034 4.374 4.340 -0.001 0.000 0.216 144 L C 1.647 178.395 176.870 -0.204 0.000 1.098 144 L CA 0.298 55.053 54.840 -0.142 0.000 0.840 144 L CB -0.027 41.989 42.059 -0.071 0.000 0.981 144 L HN 0.175 nan 8.230 nan 0.000 0.462 145 N N 0.339 118.818 118.700 -0.368 0.000 2.240 145 N HA -0.150 4.590 4.740 -0.001 0.000 0.187 145 N C 1.084 176.473 175.510 -0.202 0.000 1.042 145 N CA 0.911 53.749 53.050 -0.353 0.000 0.861 145 N CB 0.266 38.375 38.487 -0.631 0.000 1.026 145 N HN -0.120 nan 8.380 nan 0.000 0.441 146 K N -1.381 118.896 120.400 -0.205 0.000 3.547 146 K HA -0.185 4.134 4.320 -0.001 0.000 0.309 146 K C 0.272 176.820 176.600 -0.086 0.000 1.324 146 K CA 1.283 57.492 56.287 -0.130 0.000 0.988 146 K CB -0.989 31.451 32.500 -0.099 0.000 1.261 146 K HN 0.170 nan 8.250 nan 0.000 0.444 147 K N 0.204 120.559 120.400 -0.075 0.000 2.305 147 K HA 0.140 4.460 4.320 -0.001 0.000 0.199 147 K C 0.811 177.405 176.600 -0.011 0.000 1.047 147 K CA 0.833 57.104 56.287 -0.027 0.000 0.976 147 K CB 0.203 32.703 32.500 0.001 0.000 0.765 147 K HN 0.376 nan 8.250 nan 0.000 0.474 148 I N 3.576 124.119 120.570 -0.046 0.000 2.342 148 I HA 0.141 4.310 4.170 -0.001 0.000 0.291 148 I C -2.299 173.766 176.117 -0.088 0.000 1.010 148 I CA -2.576 58.704 61.300 -0.033 0.000 1.308 148 I CB 0.697 38.658 38.000 -0.064 0.000 1.400 148 I HN -0.277 nan 8.210 nan 0.000 0.488 149 P HA -0.010 nan 4.420 nan 0.000 0.256 149 P C -1.845 175.382 177.300 -0.122 0.000 1.173 149 P CA -0.761 62.298 63.100 -0.068 0.000 0.768 149 P CB -0.126 31.554 31.700 -0.034 0.000 0.758 150 P HA -0.126 nan 4.420 nan 0.000 0.234 150 P C 0.578 177.806 177.300 -0.121 0.000 1.162 150 P CA 1.318 64.336 63.100 -0.137 0.000 0.759 150 P CB 0.376 32.015 31.700 -0.103 0.000 0.813 151 E N -0.766 119.376 120.200 -0.096 0.000 2.465 151 E HA 0.007 4.356 4.350 -0.001 0.000 0.209 151 E C 1.759 178.321 176.600 -0.063 0.000 0.951 151 E CA 0.206 56.565 56.400 -0.068 0.000 0.997 151 E CB 0.247 29.921 29.700 -0.043 0.000 1.025 151 E HN 0.118 nan 8.360 nan 0.000 0.500 152 V N -0.346 119.517 119.914 -0.085 0.000 3.041 152 V HA -0.079 4.041 4.120 -0.001 0.000 0.260 152 V C 2.130 178.184 176.094 -0.067 0.000 1.105 152 V CA 0.704 62.960 62.300 -0.072 0.000 1.125 152 V CB -0.597 31.166 31.823 -0.099 0.000 0.730 152 V HN 0.204 nan 8.190 nan 0.000 0.479 153 L N 1.874 123.022 121.223 -0.126 0.000 1.944 153 L HA -0.203 4.137 4.340 -0.001 0.000 0.218 153 L C 2.854 179.715 176.870 -0.014 0.000 1.075 153 L CA 3.098 57.881 54.840 -0.096 0.000 0.767 153 L CB -0.738 41.193 42.059 -0.214 0.000 0.890 153 L HN 0.601 nan 8.230 nan 0.000 0.434 154 T N -3.092 111.440 114.554 -0.036 0.000 2.867 154 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 154 T C 2.040 176.737 174.700 -0.004 0.000 1.057 154 T CA 1.157 63.248 62.100 -0.016 0.000 1.136 154 T CB -0.690 68.163 68.868 -0.025 0.000 0.874 154 T HN 0.620 nan 8.240 nan 0.000 0.466 155 S N 2.157 117.853 115.700 -0.007 0.000 2.382 155 S HA 0.039 4.509 4.470 -0.001 0.000 0.228 155 S C 1.728 176.334 174.600 0.011 0.000 1.027 155 S CA 0.731 58.932 58.200 0.001 0.000 0.991 155 S CB -0.753 62.449 63.200 0.003 0.000 0.823 155 S HN 0.595 nan 8.310 nan 0.000 0.469 156 L N 1.138 122.375 121.223 0.023 0.000 2.769 156 L HA 0.334 4.674 4.340 -0.001 0.000 0.240 156 L C 2.059 178.950 176.870 0.036 0.000 1.163 156 L CA -0.163 54.696 54.840 0.030 0.000 0.962 156 L CB -0.492 41.596 42.059 0.048 0.000 1.258 156 L HN 0.288 nan 8.230 nan 0.000 0.513 157 N N 1.142 119.861 118.700 0.032 0.000 2.223 157 N HA -0.168 4.571 4.740 -0.001 0.000 0.185 157 N C 1.938 177.457 175.510 0.016 0.000 1.016 157 N CA 1.814 54.883 53.050 0.031 0.000 0.863 157 N CB 0.293 38.793 38.487 0.021 0.000 0.983 157 N HN 0.447 nan 8.380 nan 0.000 0.429 158 S N 0.380 116.085 115.700 0.008 0.000 2.345 158 S HA -0.046 4.424 4.470 -0.001 0.000 0.220 158 S C 1.136 175.734 174.600 -0.004 0.000 1.031 158 S CA -0.036 58.164 58.200 0.001 0.000 0.996 158 S CB -0.596 62.603 63.200 -0.002 0.000 0.882 158 S HN 0.137 nan 8.310 nan 0.000 0.445 159 I N 3.927 124.493 120.570 -0.007 0.000 3.089 159 I HA -0.082 4.087 4.170 -0.001 0.000 0.321 159 I C 1.485 177.590 176.117 -0.021 0.000 1.222 159 I CA 0.452 61.740 61.300 -0.020 0.000 1.452 159 I CB 0.070 38.052 38.000 -0.030 0.000 1.321 159 I HN 0.328 nan 8.210 nan 0.000 0.539 160 D N 4.268 124.653 120.400 -0.025 0.000 2.097 160 D HA -0.183 4.457 4.640 -0.001 0.000 0.197 160 D C 0.687 176.971 176.300 -0.026 0.000 0.984 160 D CA 0.928 54.915 54.000 -0.022 0.000 0.826 160 D CB -0.077 40.711 40.800 -0.020 0.000 0.973 160 D HN 0.589 nan 8.370 nan 0.000 0.460 161 D N 0.283 120.661 120.400 -0.037 0.000 2.455 161 D HA -0.039 4.600 4.640 -0.001 0.000 0.265 161 D C -1.460 174.821 176.300 -0.033 0.000 1.284 161 D CA -1.137 52.841 54.000 -0.037 0.000 0.944 161 D CB 1.161 41.927 40.800 -0.056 0.000 1.121 161 D HN 0.134 nan 8.370 nan 0.000 0.525 162 P HA -0.193 nan 4.420 nan 0.000 0.215 162 P C 1.112 178.389 177.300 -0.039 0.000 1.157 162 P CA 1.306 64.386 63.100 -0.033 0.000 0.863 162 P CB 0.047 31.730 31.700 -0.028 0.000 0.787 163 A N 0.554 123.358 122.820 -0.026 0.000 1.917 163 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 163 A C 2.532 180.108 177.584 -0.014 0.000 1.182 163 A CA 1.740 53.763 52.037 -0.022 0.000 0.633 163 A CB -1.326 17.673 19.000 -0.001 0.000 0.819 163 A HN 0.027 nan 8.150 nan 0.000 0.448 164 R N -0.719 119.784 120.500 0.004 0.000 2.115 164 R HA 0.013 4.353 4.340 -0.001 0.000 0.226 164 R C 2.084 178.372 176.300 -0.020 0.000 1.100 164 R CA 0.892 57.005 56.100 0.022 0.000 0.980 164 R CB -0.349 29.917 30.300 -0.057 0.000 0.875 164 R HN 0.602 nan 8.270 nan 0.000 0.445 165 L N 0.364 121.559 121.223 -0.046 0.000 2.017 165 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 165 L C 2.169 178.961 176.870 -0.130 0.000 1.073 165 L CA 1.869 56.667 54.840 -0.069 0.000 0.745 165 L CB -0.631 41.392 42.059 -0.060 0.000 0.894 165 L HN 0.181 nan 8.230 nan 0.000 0.432 166 A N -0.494 122.246 122.820 -0.134 0.000 1.930 166 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 166 A C 1.787 179.211 177.584 -0.267 0.000 1.175 166 A CA 1.735 53.659 52.037 -0.189 0.000 0.627 166 A CB -0.440 18.470 19.000 -0.151 0.000 0.815 166 A HN 0.483 nan 8.150 nan 0.000 0.443 167 D N -0.833 119.428 120.400 -0.231 0.000 2.149 167 D HA -0.053 4.587 4.640 -0.001 0.000 0.201 167 D C 1.924 178.098 176.300 -0.210 0.000 0.972 167 D CA 1.598 55.393 54.000 -0.342 0.000 0.835 167 D CB -0.611 40.107 40.800 -0.137 0.000 0.966 167 D HN 0.335 nan 8.370 nan 0.000 0.476 168 T N 1.056 115.568 114.554 -0.069 0.000 2.746 168 T HA -0.059 4.290 4.350 -0.001 0.000 0.267 168 T C 2.173 176.893 174.700 0.034 0.000 1.039 168 T CA 0.593 62.733 62.100 0.067 0.000 1.142 168 T CB -0.116 68.810 68.868 0.096 0.000 0.866 168 T HN 0.150 nan 8.240 nan 0.000 0.444 169 I N 1.101 121.524 120.570 -0.245 0.000 2.252 169 I HA -0.129 4.040 4.170 -0.001 0.000 0.245 169 I C 2.901 178.879 176.117 -0.231 0.000 1.102 169 I CA 0.950 61.960 61.300 -0.483 0.000 1.385 169 I CB -0.490 37.087 38.000 -0.705 0.000 1.064 169 I HN 0.177 nan 8.210 nan 0.000 0.414 170 A N 1.000 123.657 122.820 -0.271 0.000 1.883 170 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 170 A C 2.562 180.141 177.584 -0.009 0.000 1.186 170 A CA 2.073 53.967 52.037 -0.238 0.000 0.624 170 A CB -0.953 17.642 19.000 -0.675 0.000 0.822 170 A HN 0.430 nan 8.150 nan 0.000 0.444 171 A N -1.114 121.713 122.820 0.011 0.000 1.940 171 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 171 A C 1.499 179.078 177.584 -0.009 0.000 1.176 171 A CA 1.094 53.200 52.037 0.115 0.000 0.631 171 A CB -0.634 18.400 19.000 0.056 0.000 0.814 171 A HN 0.677 nan 8.150 nan 0.000 0.446 175 L N 0.482 121.758 121.223 0.087 0.000 2.461 175 L HA 0.240 4.579 4.340 -0.001 0.000 0.272 175 L C 1.100 178.012 176.870 0.070 0.000 1.197 175 L CA -0.036 54.849 54.840 0.074 0.000 0.836 175 L CB 0.552 42.666 42.059 0.092 0.000 1.105 175 L HN 0.118 nan 8.230 nan 0.000 0.477 176 K N 2.030 122.468 120.400 0.064 0.000 2.355 176 K HA -0.008 4.311 4.320 -0.001 0.000 0.270 176 K C 0.998 177.635 176.600 0.062 0.000 1.003 176 K CA -0.266 56.057 56.287 0.060 0.000 0.957 176 K CB 0.738 33.273 32.500 0.058 0.000 0.939 176 K HN 0.483 nan 8.250 nan 0.000 0.482 177 L N 3.816 125.074 121.223 0.058 0.000 1.991 177 L HA -0.295 4.044 4.340 -0.001 0.000 0.221 177 L C 2.122 179.008 176.870 0.027 0.000 1.079 177 L CA 2.745 57.615 54.840 0.050 0.000 0.778 177 L CB -1.581 40.532 42.059 0.090 0.000 0.893 177 L HN 0.873 nan 8.230 nan 0.000 0.437 178 A N -0.214 122.643 122.820 0.062 0.000 1.915 178 A HA -0.290 4.029 4.320 -0.001 0.000 0.220 178 A C 1.874 179.456 177.584 -0.004 0.000 1.198 178 A CA 2.251 54.313 52.037 0.042 0.000 0.647 178 A CB -0.805 18.245 19.000 0.084 0.000 0.825 178 A HN 0.676 nan 8.150 nan 0.000 0.456 179 D N -0.358 120.082 120.400 0.067 0.000 2.117 179 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 179 D C 1.764 178.115 176.300 0.086 0.000 0.982 179 D CA 1.082 55.165 54.000 0.138 0.000 0.828 179 D CB -0.331 40.609 40.800 0.233 0.000 0.967 179 D HN 0.303 nan 8.370 nan 0.000 0.464 180 K N 0.744 121.188 120.400 0.073 0.000 2.059 180 K HA -0.168 4.152 4.320 -0.001 0.000 0.212 180 K C 2.101 178.703 176.600 0.003 0.000 1.050 180 K CA 1.096 57.440 56.287 0.096 0.000 0.927 180 K CB -0.277 32.236 32.500 0.021 0.000 0.714 180 K HN 0.212 nan 8.250 nan 0.000 0.447 181 Q N 0.104 119.794 119.800 -0.184 0.000 2.187 181 Q HA -0.051 4.288 4.340 -0.001 0.000 0.199 181 Q C 2.162 177.983 176.000 -0.297 0.000 0.957 181 Q CA 1.351 56.929 55.803 -0.376 0.000 0.857 181 Q CB 0.009 28.201 28.738 -0.909 0.000 0.929 181 Q HN 0.412 nan 8.270 nan 0.000 0.453 182 S N -0.588 114.963 115.700 -0.249 0.000 2.402 182 S HA -0.065 4.405 4.470 -0.001 0.000 0.229 182 S C 2.043 176.489 174.600 -0.257 0.000 1.021 182 S CA 1.045 59.087 58.200 -0.263 0.000 0.974 182 S CB -0.332 62.688 63.200 -0.300 0.000 0.800 182 S HN 0.099 nan 8.310 nan 0.000 0.484 183 V N 1.825 121.638 119.914 -0.168 0.000 2.427 183 V HA -0.053 4.067 4.120 -0.001 0.000 0.248 183 V C 2.572 178.650 176.094 -0.027 0.000 1.051 183 V CA 1.561 63.799 62.300 -0.104 0.000 1.048 183 V CB -0.739 31.071 31.823 -0.022 0.000 0.666 183 V HN 0.497 nan 8.190 nan 0.000 0.456 184 L N -0.331 120.932 121.223 0.066 0.000 2.017 184 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 184 L C 1.560 178.404 176.870 -0.044 0.000 1.073 184 L CA 1.451 56.328 54.840 0.061 0.000 0.745 184 L CB -0.180 41.872 42.059 -0.012 0.000 0.894 184 L HN 0.451 nan 8.230 nan 0.000 0.432 188 D N 3.170 123.547 120.400 -0.038 0.000 2.344 188 D HA 0.386 5.025 4.640 -0.001 0.000 0.253 188 D C 1.383 177.661 176.300 -0.036 0.000 1.255 188 D CA 0.170 54.151 54.000 -0.031 0.000 0.894 188 D CB 1.259 42.043 40.800 -0.027 0.000 1.067 188 D HN 0.105 nan 8.370 nan 0.000 0.492 189 V N 4.509 124.403 119.914 -0.033 0.000 2.469 189 V HA -0.280 3.839 4.120 -0.001 0.000 0.251 189 V C 1.962 178.035 176.094 -0.035 0.000 1.064 189 V CA 1.431 63.708 62.300 -0.038 0.000 1.066 189 V CB -0.530 31.273 31.823 -0.033 0.000 0.667 189 V HN 0.531 nan 8.190 nan 0.000 0.461 190 N N -0.031 118.653 118.700 -0.026 0.000 2.166 190 N HA -0.158 4.582 4.740 -0.001 0.000 0.186 190 N C 1.909 177.410 175.510 -0.015 0.000 1.019 190 N CA 1.234 54.272 53.050 -0.020 0.000 0.856 190 N CB -0.255 38.223 38.487 -0.015 0.000 0.993 190 N HN 0.551 nan 8.380 nan 0.000 0.426 191 E N 0.576 120.766 120.200 -0.017 0.000 2.208 191 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 191 E C 1.797 178.400 176.600 0.006 0.000 0.988 191 E CA 0.450 56.845 56.400 -0.007 0.000 0.828 191 E CB 0.253 29.938 29.700 -0.026 0.000 0.763 191 E HN 0.466 nan 8.360 nan 0.000 0.478 192 R N -0.107 120.381 120.500 -0.020 0.000 2.173 192 R HA 0.051 4.391 4.340 -0.001 0.000 0.208 192 R C 2.253 178.555 176.300 0.003 0.000 1.035 192 R CA 0.307 56.397 56.100 -0.016 0.000 1.004 192 R CB -0.454 29.803 30.300 -0.072 0.000 0.917 192 R HN 0.094 nan 8.270 nan 0.000 0.462 193 L N 1.092 122.298 121.223 -0.028 0.000 2.131 193 L HA -0.089 4.251 4.340 -0.001 0.000 0.210 193 L C 2.033 178.888 176.870 -0.026 0.000 1.092 193 L CA 1.577 56.390 54.840 -0.045 0.000 0.759 193 L CB -0.215 41.815 42.059 -0.049 0.000 0.903 193 L HN 0.368 nan 8.230 nan 0.000 0.435 194 E N -1.395 118.808 120.200 0.006 0.000 2.170 194 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 194 E C 1.894 178.510 176.600 0.028 0.000 0.981 194 E CA 0.601 57.006 56.400 0.007 0.000 0.830 194 E CB -0.006 29.703 29.700 0.015 0.000 0.775 194 E HN 0.414 nan 8.360 nan 0.000 0.470 195 Y N 1.863 122.123 120.300 -0.067 0.000 2.114 195 Y HA -0.153 4.396 4.550 -0.001 0.000 0.284 195 Y C 1.097 176.945 175.900 -0.086 0.000 1.143 195 Y CA 0.967 59.026 58.100 -0.068 0.000 1.135 195 Y CB -0.026 38.395 38.460 -0.065 0.000 0.980 195 Y HN -0.137 nan 8.280 nan 0.000 0.499 202 S N 0.555 116.220 115.700 -0.059 0.000 2.359 202 S HA -0.190 4.280 4.470 -0.001 0.000 0.223 202 S C 1.615 176.212 174.600 -0.005 0.000 1.039 202 S CA 1.790 59.965 58.200 -0.041 0.000 1.042 202 S CB -0.232 62.927 63.200 -0.070 0.000 0.915 202 S HN 0.294 nan 8.310 nan 0.000 0.439 203 E N 0.483 120.684 120.200 0.002 0.000 2.049 203 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 203 E C 2.112 178.780 176.600 0.113 0.000 1.007 203 E CA 1.379 57.824 56.400 0.075 0.000 0.809 203 E CB -0.457 29.321 29.700 0.129 0.000 0.749 203 E HN 0.564 nan 8.360 nan 0.000 0.450 204 I N 1.500 122.146 120.570 0.126 0.000 2.163 204 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 204 I C 2.022 178.179 176.117 0.068 0.000 1.085 204 I CA 1.255 62.633 61.300 0.130 0.000 1.347 204 I CB -0.201 37.873 38.000 0.124 0.000 1.044 204 I HN 0.020 nan 8.210 nan 0.000 0.408 205 D N 0.568 120.994 120.400 0.043 0.000 2.092 205 D HA -0.201 4.439 4.640 -0.001 0.000 0.193 205 D C 2.207 178.522 176.300 0.026 0.000 0.994 205 D CA 1.080 55.095 54.000 0.026 0.000 0.828 205 D CB -0.494 40.314 40.800 0.013 0.000 0.963 205 D HN 0.242 nan 8.370 nan 0.000 0.450 206 L N 0.635 121.876 121.223 0.029 0.000 2.021 206 L HA -0.204 4.135 4.340 -0.001 0.000 0.215 206 L C 2.274 179.162 176.870 0.030 0.000 1.074 206 L CA 1.293 56.149 54.840 0.028 0.000 0.760 206 L CB -0.315 41.764 42.059 0.032 0.000 0.889 206 L HN 0.096 nan 8.230 nan 0.000 0.433 207 L N -0.991 120.256 121.223 0.041 0.000 2.362 207 L HA -0.203 4.137 4.340 -0.001 0.000 0.219 207 L C 2.487 179.367 176.870 0.018 0.000 1.134 207 L CA 0.761 55.619 54.840 0.030 0.000 0.807 207 L CB -0.315 41.766 42.059 0.036 0.000 0.927 207 L HN 0.410 nan 8.230 nan 0.000 0.447 208 Q N -0.880 118.932 119.800 0.020 0.000 2.212 208 Q HA -0.079 4.261 4.340 -0.001 0.000 0.199 208 Q C 2.347 178.352 176.000 0.009 0.000 0.950 208 Q CA 0.746 56.557 55.803 0.013 0.000 0.863 208 Q CB 0.249 28.996 28.738 0.015 0.000 0.944 208 Q HN 0.331 nan 8.270 nan 0.000 0.465 209 V N 1.322 121.243 119.914 0.011 0.000 2.270 209 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 209 V C 1.881 177.979 176.094 0.007 0.000 1.043 209 V CA 1.926 64.232 62.300 0.009 0.000 1.014 209 V CB -0.498 31.330 31.823 0.010 0.000 0.645 209 V HN 0.350 nan 8.190 nan 0.000 0.447 210 E N 0.117 120.322 120.200 0.009 0.000 2.097 210 E HA -0.323 4.027 4.350 -0.001 0.000 0.196 210 E C 2.222 178.824 176.600 0.003 0.000 1.000 210 E CA 1.715 58.119 56.400 0.006 0.000 0.804 210 E CB -0.189 29.516 29.700 0.009 0.000 0.740 210 E HN 0.552 nan 8.360 nan 0.000 0.454 211 K N 1.201 121.602 120.400 0.002 0.000 2.002 211 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 211 K C 2.180 178.779 176.600 -0.001 0.000 1.048 211 K CA 1.233 57.519 56.287 -0.002 0.000 0.930 211 K CB 0.064 32.562 32.500 -0.004 0.000 0.714 211 K HN -0.060 nan 8.250 nan 0.000 0.438 212 R N 0.386 120.886 120.500 0.001 0.000 2.083 212 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 212 R C 2.408 178.708 176.300 0.001 0.000 1.137 212 R CA 1.922 58.022 56.100 0.001 0.000 0.951 212 R CB -0.517 29.784 30.300 0.002 0.000 0.851 212 R HN 0.295 nan 8.270 nan 0.000 0.434 213 I N 0.236 120.807 120.570 0.001 0.000 2.127 213 I HA -0.327 3.843 4.170 -0.001 0.000 0.241 213 I C 2.799 178.916 176.117 -0.000 0.000 1.075 213 I CA 1.356 62.657 61.300 0.001 0.000 1.334 213 I CB -0.354 37.647 38.000 0.002 0.000 1.040 213 I HN 0.173 nan 8.210 nan 0.000 0.405 214 R N 0.989 121.488 120.500 -0.001 0.000 2.117 214 R HA -0.205 4.135 4.340 -0.001 0.000 0.243 214 R C 2.046 178.344 176.300 -0.003 0.000 1.143 214 R CA 1.860 57.958 56.100 -0.002 0.000 0.968 214 R CB -0.135 30.163 30.300 -0.004 0.000 0.863 214 R HN 0.403 nan 8.270 nan 0.000 0.444 215 N N 0.323 119.022 118.700 -0.003 0.000 2.171 215 N HA -0.098 4.641 4.740 -0.001 0.000 0.184 215 N C 1.676 177.185 175.510 -0.001 0.000 1.021 215 N CA 1.030 54.078 53.050 -0.003 0.000 0.854 215 N CB -0.246 38.239 38.487 -0.003 0.000 0.994 215 N HN 0.238 nan 8.380 nan 0.000 0.426 216 R N 0.488 120.988 120.500 -0.000 0.000 2.083 216 R HA -0.049 4.290 4.340 -0.001 0.000 0.237 216 R C 2.074 178.374 176.300 0.001 0.000 1.137 216 R CA 1.030 57.130 56.100 0.001 0.000 0.951 216 R CB -0.453 29.847 30.300 0.001 0.000 0.851 216 R HN 0.036 nan 8.270 nan 0.000 0.434 217 V N 1.283 121.197 119.914 -0.000 0.000 2.295 217 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 217 V C 2.178 178.271 176.094 -0.002 0.000 1.049 217 V CA 1.769 64.068 62.300 -0.001 0.000 1.024 217 V CB -0.405 31.417 31.823 -0.002 0.000 0.648 217 V HN 0.319 nan 8.190 nan 0.000 0.447 218 K N -0.157 120.242 120.400 -0.002 0.000 2.063 218 K HA -0.229 4.090 4.320 -0.001 0.000 0.208 218 K C 2.290 178.889 176.600 -0.001 0.000 1.048 218 K CA 1.607 57.892 56.287 -0.003 0.000 0.928 218 K CB -0.189 32.309 32.500 -0.004 0.000 0.713 218 K HN 0.272 nan 8.250 nan 0.000 0.442 219 K N 0.738 121.139 120.400 0.001 0.000 2.097 219 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 219 K C 1.230 177.833 176.600 0.006 0.000 1.050 219 K CA 0.824 57.113 56.287 0.003 0.000 0.938 219 K CB -0.057 32.445 32.500 0.003 0.000 0.718 219 K HN 0.008 nan 8.250 nan 0.000 0.442 223 K N 1.462 121.877 120.400 0.025 0.000 2.057 223 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 223 K C 1.836 178.465 176.600 0.049 0.000 1.049 223 K CA 1.934 58.241 56.287 0.034 0.000 0.931 223 K CB -0.014 32.501 32.500 0.025 0.000 0.714 223 K HN -0.045 nan 8.250 nan 0.000 0.440 224 S N 0.973 116.698 115.700 0.043 0.000 2.355 224 S HA -0.122 4.347 4.470 -0.001 0.000 0.222 224 S C 1.907 176.562 174.600 0.093 0.000 1.031 224 S CA 1.165 59.397 58.200 0.054 0.000 0.993 224 S CB -0.170 63.045 63.200 0.026 0.000 0.859 224 S HN 0.392 nan 8.310 nan 0.000 0.453 225 Q N 0.559 120.409 119.800 0.083 0.000 2.061 225 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 225 Q C 2.413 178.545 176.000 0.219 0.000 0.984 225 Q CA 1.398 57.283 55.803 0.136 0.000 0.846 225 Q CB -0.177 28.608 28.738 0.079 0.000 0.902 225 Q HN 0.359 nan 8.270 nan 0.000 0.421 226 R N 0.799 121.386 120.500 0.146 0.000 2.081 226 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 226 R C 1.936 178.348 176.300 0.186 0.000 1.131 226 R CA 1.415 57.611 56.100 0.160 0.000 0.960 226 R CB 0.074 30.430 30.300 0.093 0.000 0.856 226 R HN 0.292 nan 8.270 nan 0.000 0.436 227 E N -0.743 119.544 120.200 0.145 0.000 2.058 227 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 227 E C 1.716 178.403 176.600 0.145 0.000 0.997 227 E CA 1.701 58.173 56.400 0.120 0.000 0.801 227 E CB -0.260 29.498 29.700 0.098 0.000 0.746 227 E HN 0.470 nan 8.360 nan 0.000 0.450 228 Y N -0.075 120.264 120.300 0.065 0.000 2.274 228 Y HA -0.299 4.251 4.550 -0.001 0.000 0.290 228 Y C 2.081 178.025 175.900 0.074 0.000 1.145 228 Y CA 1.643 59.777 58.100 0.057 0.000 1.203 228 Y CB -0.264 38.229 38.460 0.055 0.000 0.984 228 Y HN 0.120 nan 8.280 nan 0.000 0.533 229 Y N 0.302 120.534 120.300 -0.114 0.000 2.153 229 Y HA -0.165 4.385 4.550 -0.000 0.000 0.289 229 Y C 2.074 177.882 175.900 -0.154 0.000 1.127 229 Y CA 1.777 59.755 58.100 -0.202 0.000 1.131 229 Y CB -0.551 37.883 38.460 -0.044 0.000 0.995 229 Y HN 0.079 nan 8.280 nan 0.000 0.505 230 L N 0.734 121.888 121.223 -0.114 0.000 2.137 230 L HA -0.309 4.030 4.340 -0.001 0.000 0.213 230 L C 1.693 178.436 176.870 -0.212 0.000 1.085 230 L CA 1.658 56.397 54.840 -0.168 0.000 0.760 230 L CB -0.697 41.361 42.059 -0.002 0.000 0.893 230 L HN 0.434 nan 8.230 nan 0.000 0.434 231 N N -0.681 117.910 118.700 -0.182 0.000 2.395 231 N HA -0.078 4.661 4.740 -0.001 0.000 0.175 231 N C 1.626 177.009 175.510 -0.211 0.000 1.029 231 N CA 0.536 53.497 53.050 -0.148 0.000 0.897 231 N CB 0.183 38.631 38.487 -0.065 0.000 0.991 231 N HN 0.388 nan 8.380 nan 0.000 0.441 232 E N 0.452 120.444 120.200 -0.347 0.000 2.274 232 E HA -0.059 4.291 4.350 -0.001 0.000 0.194 232 E C 0.324 176.733 176.600 -0.318 0.000 0.996 232 E CA 0.511 56.700 56.400 -0.352 0.000 0.840 232 E CB 0.283 29.685 29.700 -0.498 0.000 0.772 232 E HN 0.255 nan 8.360 nan 0.000 0.491 236 A N 1.423 124.188 122.820 -0.091 0.000 2.084 236 A HA -0.119 4.200 4.320 -0.001 0.000 0.221 236 A C 1.872 179.417 177.584 -0.064 0.000 1.161 236 A CA 1.603 53.593 52.037 -0.078 0.000 0.653 236 A CB -0.706 18.237 19.000 -0.096 0.000 0.802 236 A HN 0.315 nan 8.150 nan 0.000 0.457 237 I N -1.755 118.774 120.570 -0.068 0.000 2.385 237 I HA -0.178 3.991 4.170 -0.001 0.000 0.244 237 I C 2.643 178.736 176.117 -0.041 0.000 1.089 237 I CA 0.850 62.117 61.300 -0.053 0.000 1.410 237 I CB -0.398 37.567 38.000 -0.058 0.000 1.117 237 I HN 0.310 nan 8.210 nan 0.000 0.429 238 Q N 0.953 120.728 119.800 -0.042 0.000 2.152 238 Q HA -0.308 4.032 4.340 -0.001 0.000 0.206 238 Q C 2.150 178.134 176.000 -0.028 0.000 0.985 238 Q CA 2.019 57.803 55.803 -0.032 0.000 0.863 238 Q CB -0.227 28.492 28.738 -0.032 0.000 0.904 238 Q HN 0.377 nan 8.270 nan 0.000 0.422 239 K N 1.135 121.516 120.400 -0.031 0.000 2.002 239 K HA -0.250 4.070 4.320 -0.001 0.000 0.209 239 K C 1.937 178.524 176.600 -0.022 0.000 1.048 239 K CA 1.729 58.000 56.287 -0.026 0.000 0.930 239 K CB -0.122 32.361 32.500 -0.028 0.000 0.714 239 K HN 0.147 nan 8.250 nan 0.000 0.438 240 E N 0.490 120.675 120.200 -0.025 0.000 2.160 240 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 240 E C 2.090 178.679 176.600 -0.018 0.000 0.991 240 E CA 0.869 57.257 56.400 -0.021 0.000 0.810 240 E CB 0.024 29.711 29.700 -0.023 0.000 0.742 240 E HN 0.387 nan 8.360 nan 0.000 0.466 241 L N -0.397 120.814 121.223 -0.019 0.000 2.023 241 L HA -0.042 4.298 4.340 -0.001 0.000 0.205 241 L C 2.619 179.480 176.870 -0.014 0.000 1.073 241 L CA 1.099 55.930 54.840 -0.016 0.000 0.745 241 L CB -0.753 41.296 42.059 -0.018 0.000 0.900 241 L HN 0.296 nan 8.230 nan 0.000 0.435 242 G N -0.289 108.503 108.800 -0.014 0.000 2.476 242 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 242 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 242 G C 0.749 175.643 174.900 -0.010 0.000 1.164 242 G CA 0.379 45.472 45.100 -0.012 0.000 0.768 242 G HN 0.386 nan 8.290 nan 0.000 0.560 245 D N 0.000 120.396 120.400 -0.006 0.000 6.856 245 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 245 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 245 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683