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 2j17_1_A DATA FIRST_RESID 47 DATA SEQUENCE cXXXXXXRIY PKGPLLVLPE KIYLYSEPTV KELLPFDVVI NVAEEANDLR DATA SEQUENCE MQVPAVEYHH YRWEHDSQIA LDLPSLTSII HAATTKREKI LIHSQcGLSR DATA SEQUENCE SATLIIAYIM KYHNLSLRHS YDLLKSRADK INPSIGLIFQ LMEWEVALNA DATA SEQUENCE K 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 47 c HA 0.000 nan 4.570 nan 0.000 0.325 47 c C 0.000 174.092 174.090 0.004 0.000 1.270 47 c CA 0.000 56.337 56.329 0.014 0.000 1.963 47 c CB 0.000 42.526 42.510 0.026 0.000 2.134 55 I N -2.391 118.128 120.570 -0.085 0.000 4.665 55 I HA -0.346 3.823 4.170 -0.001 0.000 0.045 55 I C -0.589 175.292 176.117 -0.394 0.000 0.626 55 I CA 1.834 62.983 61.300 -0.252 0.000 0.809 55 I CB -0.862 36.979 38.000 -0.265 0.000 0.743 55 I HN 0.325 nan 8.210 nan 0.000 0.157 56 Y N 2.989 123.336 120.300 0.078 0.000 2.919 56 Y HA 0.373 4.922 4.550 -0.001 0.000 0.341 56 Y C -1.636 174.385 175.900 0.201 0.000 1.045 56 Y CA -1.838 56.369 58.100 0.179 0.000 1.218 56 Y CB 0.082 38.745 38.460 0.338 0.000 1.137 56 Y HN 0.110 nan 8.280 nan 0.000 0.577 57 P HA -0.048 nan 4.420 nan 0.000 0.227 57 P C 0.845 178.237 177.300 0.154 0.000 1.161 57 P CA 0.717 63.907 63.100 0.150 0.000 0.788 57 P CB 0.519 32.268 31.700 0.082 0.000 0.822 58 K N -0.148 120.354 120.400 0.171 0.000 2.437 58 K HA 0.509 4.829 4.320 -0.001 0.000 0.205 58 K C 1.031 177.697 176.600 0.110 0.000 1.026 58 K CA 0.353 56.713 56.287 0.122 0.000 1.153 58 K CB -0.145 32.414 32.500 0.097 0.000 0.863 58 K HN 0.534 nan 8.250 nan 0.000 0.502 59 G N 1.570 110.469 108.800 0.165 0.000 2.632 59 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.224 59 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.224 59 G C -2.705 172.082 174.900 -0.188 0.000 1.341 59 G CA -0.939 44.121 45.100 -0.065 0.000 0.880 59 G HN 0.247 nan 8.290 nan 0.000 0.566 60 P HA 0.310 nan 4.420 nan 0.000 0.257 60 P C 0.096 177.470 177.300 0.124 0.000 1.189 60 P CA -0.054 62.882 63.100 -0.273 0.000 0.780 60 P CB 0.359 32.000 31.700 -0.099 0.000 0.772 61 L N 5.822 127.062 121.223 0.029 0.000 2.315 61 L HA 0.220 4.559 4.340 -0.001 0.000 0.283 61 L C -0.226 176.559 176.870 -0.141 0.000 1.089 61 L CA -0.603 54.253 54.840 0.027 0.000 0.833 61 L CB 0.042 42.152 42.059 0.085 0.000 1.170 61 L HN 0.186 nan 8.230 nan 0.000 0.442 62 L N 6.217 127.238 121.223 -0.336 0.000 2.534 62 L HA 0.105 4.445 4.340 -0.001 0.000 0.271 62 L C 0.834 177.514 176.870 -0.316 0.000 1.178 62 L CA 0.588 55.015 54.840 -0.688 0.000 0.907 62 L CB 0.808 42.502 42.059 -0.608 0.000 1.164 62 L HN 0.707 nan 8.230 nan 0.000 0.482 63 V N 3.024 122.770 119.914 -0.279 0.000 3.379 63 V HA 0.343 4.462 4.120 -0.001 0.000 0.249 63 V C 0.551 176.581 176.094 -0.106 0.000 1.184 63 V CA -0.002 62.215 62.300 -0.138 0.000 1.106 63 V CB -0.421 31.347 31.823 -0.092 0.000 0.826 63 V HN 0.536 nan 8.190 nan 0.000 0.465 64 L N 0.766 121.916 121.223 -0.122 0.000 2.381 64 L HA 0.523 4.862 4.340 -0.001 0.000 0.268 64 L C -1.720 175.132 176.870 -0.031 0.000 0.997 64 L CA -1.909 52.907 54.840 -0.040 0.000 0.818 64 L CB 2.506 44.568 42.059 0.004 0.000 1.310 64 L HN -0.146 nan 8.230 nan 0.000 0.416 65 P HA -0.190 nan 4.420 nan 0.000 0.218 65 P C 0.353 177.674 177.300 0.034 0.000 1.146 65 P CA 1.212 64.329 63.100 0.028 0.000 0.820 65 P CB 0.174 31.911 31.700 0.061 0.000 0.778 66 E N 0.567 120.803 120.200 0.061 0.000 2.357 66 E HA -0.011 4.339 4.350 -0.001 0.000 0.194 66 E C 0.158 176.782 176.600 0.041 0.000 1.177 66 E CA 0.012 56.444 56.400 0.054 0.000 0.998 66 E CB -1.041 28.708 29.700 0.082 0.000 1.106 66 E HN 0.283 nan 8.360 nan 0.000 0.470 67 K N 0.017 120.444 120.400 0.045 0.000 3.077 67 K HA -0.231 4.089 4.320 -0.001 0.000 0.264 67 K C -0.496 176.224 176.600 0.200 0.000 1.008 67 K CA 0.435 56.814 56.287 0.153 0.000 0.740 67 K CB -2.207 30.436 32.500 0.239 0.000 1.273 67 K HN 0.332 nan 8.250 nan 0.000 0.477 68 I N 1.321 121.886 120.570 -0.009 0.000 2.331 68 I HA 0.247 4.416 4.170 -0.001 0.000 0.292 68 I C 0.359 176.416 176.117 -0.100 0.000 0.998 68 I CA -0.677 60.619 61.300 -0.007 0.000 1.267 68 I CB 0.438 38.351 38.000 -0.146 0.000 1.386 68 I HN 0.020 nan 8.210 nan 0.000 0.476 69 Y N 5.889 126.164 120.300 -0.043 0.000 2.528 69 Y HA 0.651 5.201 4.550 -0.001 0.000 0.335 69 Y C -0.441 175.385 175.900 -0.124 0.000 1.093 69 Y CA -0.974 57.097 58.100 -0.049 0.000 1.134 69 Y CB 1.938 40.422 38.460 0.038 0.000 1.253 69 Y HN 0.346 nan 8.280 nan 0.000 0.478 70 L N 2.329 123.546 121.223 -0.010 0.000 2.436 70 L HA 0.572 4.912 4.340 -0.001 0.000 0.268 70 L C -2.115 174.613 176.870 -0.236 0.000 0.974 70 L CA -0.716 54.056 54.840 -0.113 0.000 0.826 70 L CB 1.349 43.335 42.059 -0.122 0.000 1.291 70 L HN 0.597 nan 8.230 nan 0.000 0.406 71 Y N 1.788 121.870 120.300 -0.364 0.000 2.609 71 Y HA 0.615 5.164 4.550 -0.001 0.000 0.336 71 Y C 0.160 176.001 175.900 -0.099 0.000 1.129 71 Y CA -0.460 57.406 58.100 -0.390 0.000 1.040 71 Y CB 1.902 40.232 38.460 -0.215 0.000 1.310 71 Y HN 0.825 nan 8.280 nan 0.000 0.460 72 S N 0.799 116.251 115.700 -0.413 0.000 2.562 72 S HA 0.162 4.631 4.470 -0.001 0.000 0.256 72 S C 0.143 174.581 174.600 -0.270 0.000 1.248 72 S CA -0.597 57.441 58.200 -0.269 0.000 0.988 72 S CB 0.034 63.077 63.200 -0.262 0.000 1.035 72 S HN 0.673 nan 8.310 nan 0.000 0.548 73 E N 2.565 122.678 120.200 -0.144 0.000 2.366 73 E HA 0.211 4.561 4.350 -0.001 0.000 0.266 73 E C -2.119 174.384 176.600 -0.161 0.000 1.015 73 E CA -1.622 54.731 56.400 -0.078 0.000 0.906 73 E CB 0.344 30.046 29.700 0.003 0.000 0.979 73 E HN 0.385 nan 8.360 nan 0.000 0.443 74 P HA 0.132 nan 4.420 nan 0.000 0.280 74 P C -0.624 176.669 177.300 -0.011 0.000 1.272 74 P CA -0.495 62.597 63.100 -0.014 0.000 0.819 74 P CB 1.111 32.728 31.700 -0.138 0.000 1.122 75 T N -3.018 111.560 114.554 0.040 0.000 2.881 75 T HA 0.145 4.495 4.350 -0.001 0.000 0.278 75 T C 1.264 175.964 174.700 0.001 0.000 0.982 75 T CA -0.600 61.509 62.100 0.016 0.000 0.989 75 T CB 0.553 69.439 68.868 0.029 0.000 1.058 75 T HN 0.156 nan 8.240 nan 0.000 0.529 76 V N 1.309 121.217 119.914 -0.012 0.000 2.252 76 V HA -0.196 3.924 4.120 -0.001 0.000 0.249 76 V C 2.523 178.613 176.094 -0.007 0.000 1.056 76 V CA 1.897 64.184 62.300 -0.021 0.000 1.022 76 V CB -0.768 31.035 31.823 -0.034 0.000 0.641 76 V HN 0.868 nan 8.190 nan 0.000 0.445 77 K N -0.356 120.041 120.400 -0.004 0.000 2.097 77 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 77 K C 1.986 178.586 176.600 0.001 0.000 1.049 77 K CA 1.758 58.041 56.287 -0.006 0.000 0.933 77 K CB -0.410 32.085 32.500 -0.009 0.000 0.717 77 K HN 0.645 nan 8.250 nan 0.000 0.442 78 E N 0.563 120.773 120.200 0.016 0.000 2.265 78 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 78 E C 1.632 178.299 176.600 0.110 0.000 0.996 78 E CA 0.463 56.880 56.400 0.030 0.000 0.832 78 E CB 0.003 29.724 29.700 0.034 0.000 0.756 78 E HN 0.029 nan 8.360 nan 0.000 0.491 79 L N 0.516 121.799 121.223 0.099 0.000 2.291 79 L HA -0.087 4.252 4.340 -0.001 0.000 0.214 79 L C 1.942 178.939 176.870 0.211 0.000 1.120 79 L CA 1.074 56.025 54.840 0.185 0.000 0.799 79 L CB -0.485 41.636 42.059 0.103 0.000 0.925 79 L HN 0.174 nan 8.230 nan 0.000 0.446 80 L N 0.414 121.674 121.223 0.063 0.000 1.989 80 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 80 L C 0.009 176.829 176.870 -0.085 0.000 1.071 80 L CA 1.404 56.238 54.840 -0.010 0.000 0.749 80 L CB -2.196 39.838 42.059 -0.041 0.000 0.890 80 L HN 0.270 nan 8.230 nan 0.000 0.431 81 P HA -0.161 nan 4.420 nan 0.000 0.223 81 P C 0.219 177.218 177.300 -0.501 0.000 1.144 81 P CA 1.032 63.876 63.100 -0.428 0.000 0.783 81 P CB -0.186 31.127 31.700 -0.646 0.000 0.771 82 F N 0.547 120.408 119.950 -0.147 0.000 2.396 82 F HA 0.146 4.672 4.527 -0.001 0.000 0.343 82 F C 1.725 177.482 175.800 -0.073 0.000 1.104 82 F CA -0.223 57.696 58.000 -0.136 0.000 1.161 82 F CB 0.481 39.396 39.000 -0.141 0.000 1.146 82 F HN -0.255 nan 8.300 nan 0.000 0.522 83 D N 1.171 121.636 120.400 0.109 0.000 2.149 83 D HA 0.002 4.642 4.640 -0.001 0.000 0.206 83 D C 0.233 176.586 176.300 0.088 0.000 0.967 83 D CA 1.382 55.422 54.000 0.067 0.000 0.848 83 D CB 0.298 41.120 40.800 0.036 0.000 0.998 83 D HN 0.096 nan 8.370 nan 0.000 0.474 84 V N 1.642 121.619 119.914 0.104 0.000 2.459 84 V HA 0.361 4.481 4.120 -0.001 0.000 0.295 84 V C -0.032 176.093 176.094 0.052 0.000 1.029 84 V CA -0.664 61.691 62.300 0.091 0.000 0.874 84 V CB 2.481 34.359 31.823 0.093 0.000 0.985 84 V HN -0.198 nan 8.190 nan 0.000 0.438 85 V N 6.142 126.060 119.914 0.006 0.000 2.483 85 V HA 0.528 4.647 4.120 -0.001 0.000 0.297 85 V C -0.480 175.491 176.094 -0.205 0.000 1.027 85 V CA -0.337 61.894 62.300 -0.115 0.000 0.855 85 V CB 1.877 33.655 31.823 -0.075 0.000 0.995 85 V HN 0.713 nan 8.190 nan 0.000 0.424 86 I N 4.492 124.938 120.570 -0.207 0.000 2.382 86 I HA 0.421 4.591 4.170 -0.001 0.000 0.286 86 I C -0.281 175.595 176.117 -0.403 0.000 1.002 86 I CA -0.406 60.738 61.300 -0.260 0.000 1.135 86 I CB 1.657 39.504 38.000 -0.256 0.000 1.288 86 I HN 0.512 nan 8.210 nan 0.000 0.448 87 N N 6.947 125.355 118.700 -0.487 0.000 2.546 87 N HA 0.220 4.959 4.740 -0.001 0.000 0.238 87 N C -0.146 175.136 175.510 -0.379 0.000 0.984 87 N CA -0.529 52.124 53.050 -0.662 0.000 0.935 87 N CB 1.501 39.636 38.487 -0.586 0.000 1.122 87 N HN 0.430 nan 8.380 nan 0.000 0.510 88 V N 1.276 120.891 119.914 -0.498 0.000 2.993 88 V HA 0.687 4.807 4.120 -0.001 0.000 0.377 88 V C 0.327 176.295 176.094 -0.209 0.000 1.318 88 V CA -0.683 61.302 62.300 -0.525 0.000 1.312 88 V CB -0.713 30.586 31.823 -0.874 0.000 1.342 88 V HN 0.612 nan 8.190 nan 0.000 0.544 89 A N 0.023 122.798 122.820 -0.075 0.000 2.357 89 A HA 0.586 4.905 4.320 -0.001 0.000 0.295 89 A C 0.974 178.670 177.584 0.187 0.000 1.121 89 A CA -0.193 51.871 52.037 0.044 0.000 0.742 89 A CB 1.504 20.510 19.000 0.011 0.000 1.181 89 A HN 0.252 nan 8.150 nan 0.000 0.454 90 E N 2.477 122.759 120.200 0.137 0.000 2.048 90 E HA -0.262 4.087 4.350 -0.001 0.000 0.202 90 E C 1.421 178.121 176.600 0.167 0.000 1.021 90 E CA 2.030 58.502 56.400 0.121 0.000 0.825 90 E CB 0.063 29.805 29.700 0.070 0.000 0.756 90 E HN 0.859 nan 8.360 nan 0.000 0.454 91 E N 0.627 120.904 120.200 0.129 0.000 2.418 91 E HA -0.017 4.332 4.350 -0.001 0.000 0.197 91 E C 0.137 176.807 176.600 0.117 0.000 1.026 91 E CA 0.610 57.078 56.400 0.113 0.000 0.862 91 E CB -0.234 29.523 29.700 0.095 0.000 0.799 91 E HN 0.185 nan 8.360 nan 0.000 0.518 92 A N 1.808 124.707 122.820 0.133 0.000 2.347 92 A HA 0.230 4.549 4.320 -0.001 0.000 0.287 92 A C -0.461 177.163 177.584 0.067 0.000 1.199 92 A CA -0.565 51.535 52.037 0.105 0.000 0.851 92 A CB -0.361 18.712 19.000 0.122 0.000 1.118 92 A HN 0.159 nan 8.150 nan 0.000 0.525 93 N N 2.360 121.095 118.700 0.059 0.000 2.138 93 N HA -0.056 4.684 4.740 -0.001 0.000 0.271 93 N C -0.141 175.362 175.510 -0.010 0.000 1.272 93 N CA 0.739 53.810 53.050 0.036 0.000 0.819 93 N CB 0.469 38.967 38.487 0.019 0.000 1.052 93 N HN 0.667 nan 8.380 nan 0.000 0.479 94 D N 2.680 123.083 120.400 0.006 0.000 2.344 94 D HA 0.031 4.671 4.640 -0.001 0.000 0.253 94 D C 0.083 176.295 176.300 -0.148 0.000 1.255 94 D CA -0.079 53.915 54.000 -0.010 0.000 0.894 94 D CB 0.466 41.369 40.800 0.172 0.000 1.067 94 D HN 0.465 nan 8.370 nan 0.000 0.492 95 L N 4.286 125.287 121.223 -0.369 0.000 2.741 95 L HA 0.198 4.538 4.340 -0.001 0.000 0.237 95 L C 2.336 178.743 176.870 -0.771 0.000 1.178 95 L CA -0.405 54.159 54.840 -0.461 0.000 0.973 95 L CB -0.013 41.887 42.059 -0.266 0.000 1.255 95 L HN 0.330 nan 8.230 nan 0.000 0.498 96 R N 0.895 120.817 120.500 -0.963 0.000 2.122 96 R HA -0.212 4.128 4.340 -0.001 0.000 0.236 96 R C 2.191 178.289 176.300 -0.336 0.000 1.129 96 R CA 1.899 57.571 56.100 -0.714 0.000 0.925 96 R CB -0.036 30.087 30.300 -0.295 0.000 0.850 96 R HN 0.264 nan 8.270 nan 0.000 0.431 97 M N 0.492 119.961 119.600 -0.217 0.000 2.279 97 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 97 M C 1.911 178.139 176.300 -0.121 0.000 1.062 97 M CA 1.327 56.550 55.300 -0.128 0.000 1.099 97 M CB -0.635 31.912 32.600 -0.088 0.000 1.394 97 M HN 0.227 nan 8.290 nan 0.000 0.426 98 Q N -0.430 119.279 119.800 -0.153 0.000 2.369 98 Q HA 0.047 4.387 4.340 -0.001 0.000 0.206 98 Q C 0.448 176.386 176.000 -0.103 0.000 0.963 98 Q CA 0.578 56.310 55.803 -0.118 0.000 0.894 98 Q CB 0.272 28.935 28.738 -0.124 0.000 0.965 98 Q HN 0.316 nan 8.270 nan 0.000 0.475 99 V N 2.432 122.272 119.914 -0.123 0.000 2.538 99 V HA 0.176 4.295 4.120 -0.001 0.000 0.265 99 V C -2.100 173.959 176.094 -0.057 0.000 0.977 99 V CA -1.378 60.877 62.300 -0.076 0.000 0.852 99 V CB 1.816 33.606 31.823 -0.055 0.000 1.058 99 V HN -0.018 nan 8.190 nan 0.000 0.462 100 P HA 0.057 nan 4.420 nan 0.000 0.229 100 P C 0.845 178.134 177.300 -0.018 0.000 1.160 100 P CA 0.889 63.969 63.100 -0.033 0.000 0.777 100 P CB 0.499 32.181 31.700 -0.031 0.000 0.814 101 A N -0.301 122.512 122.820 -0.013 0.000 2.337 101 A HA 0.313 4.633 4.320 -0.001 0.000 0.227 101 A C 0.595 178.184 177.584 0.009 0.000 1.259 101 A CA 0.078 52.112 52.037 -0.006 0.000 0.870 101 A CB -0.178 18.815 19.000 -0.012 0.000 0.927 101 A HN 0.062 nan 8.150 nan 0.000 0.497 102 V N 0.619 120.545 119.914 0.020 0.000 2.588 102 V HA 0.183 4.302 4.120 -0.001 0.000 0.304 102 V C -0.500 175.618 176.094 0.040 0.000 1.042 102 V CA -0.743 61.588 62.300 0.051 0.000 0.877 102 V CB 1.797 33.678 31.823 0.098 0.000 0.996 102 V HN 0.496 nan 8.190 nan 0.000 0.425 103 E N 4.085 124.296 120.200 0.020 0.000 1.858 103 E HA 0.140 4.489 4.350 -0.001 0.000 0.267 103 E C -1.244 175.248 176.600 -0.181 0.000 1.215 103 E CA -0.069 56.293 56.400 -0.064 0.000 0.952 103 E CB 0.407 30.104 29.700 -0.004 0.000 1.058 103 E HN 0.572 nan 8.360 nan 0.000 0.407 104 Y N 3.857 123.966 120.300 -0.318 0.000 2.327 104 Y HA 0.109 4.659 4.550 -0.001 0.000 0.336 104 Y C -0.224 175.423 175.900 -0.422 0.000 1.035 104 Y CA -0.452 57.489 58.100 -0.264 0.000 1.165 104 Y CB 0.499 38.886 38.460 -0.122 0.000 1.181 104 Y HN 0.429 nan 8.280 nan 0.000 0.494 105 H N 5.531 124.456 119.070 -0.241 0.000 2.489 105 H HA 0.259 4.814 4.556 -0.001 0.000 0.343 105 H C -1.161 174.063 175.328 -0.175 0.000 1.086 105 H CA -0.670 55.330 56.048 -0.079 0.000 1.198 105 H CB 1.556 31.321 29.762 0.005 0.000 1.490 105 H HN 0.772 nan 8.280 nan 0.000 0.504 106 H N 2.918 121.998 119.070 0.017 0.000 2.658 106 H HA 0.267 4.823 4.556 -0.001 0.000 0.337 106 H C -1.378 173.930 175.328 -0.033 0.000 1.009 106 H CA -0.600 55.426 56.048 -0.036 0.000 1.231 106 H CB 1.008 30.811 29.762 0.068 0.000 1.508 106 H HN 0.578 nan 8.280 nan 0.000 0.517 107 Y N 4.159 124.321 120.300 -0.230 0.000 2.338 107 Y HA 0.258 4.807 4.550 -0.001 0.000 0.328 107 Y C 0.327 175.956 175.900 -0.450 0.000 0.965 107 Y CA -0.973 56.878 58.100 -0.415 0.000 1.208 107 Y CB 1.229 39.298 38.460 -0.652 0.000 1.132 107 Y HN 0.527 nan 8.280 nan 0.000 0.469 108 R N 3.123 123.470 120.500 -0.255 0.000 4.792 108 R HA 0.033 4.373 4.340 -0.001 0.000 0.205 108 R C -1.105 175.268 176.300 0.122 0.000 1.875 108 R CA -0.335 55.664 56.100 -0.167 0.000 1.588 108 R CB -0.127 30.035 30.300 -0.230 0.000 1.401 108 R HN 0.451 nan 8.270 nan 0.000 0.834 109 W N 1.702 122.981 121.300 -0.036 0.000 2.251 109 W HA 0.079 4.738 4.660 -0.001 0.000 0.327 109 W C 0.680 177.139 176.519 -0.100 0.000 1.361 109 W CA -0.525 56.785 57.345 -0.058 0.000 1.234 109 W CB 0.004 29.421 29.460 -0.071 0.000 1.212 109 W HN 0.279 nan 8.180 nan 0.000 0.557 110 E N 0.617 120.880 120.200 0.105 0.000 2.249 110 E HA 0.152 4.501 4.350 -0.001 0.000 0.263 110 E C 0.406 176.964 176.600 -0.071 0.000 0.950 110 E CA -0.879 55.520 56.400 -0.001 0.000 0.827 110 E CB 1.061 30.794 29.700 0.055 0.000 1.220 110 E HN 0.355 nan 8.360 nan 0.000 0.411 111 H N 0.390 119.489 119.070 0.049 0.000 2.560 111 H HA -0.087 4.468 4.556 -0.001 0.000 0.283 111 H C 0.169 175.491 175.328 -0.010 0.000 1.028 111 H CA 1.164 57.225 56.048 0.022 0.000 1.221 111 H CB 0.085 29.867 29.762 0.034 0.000 1.363 111 H HN 0.344 nan 8.280 nan 0.000 0.594 112 D N -1.136 119.302 120.400 0.063 0.000 2.571 112 D HA 0.079 4.718 4.640 -0.001 0.000 0.239 112 D C -0.201 176.075 176.300 -0.039 0.000 1.267 112 D CA -0.276 53.734 54.000 0.017 0.000 0.823 112 D CB -0.109 40.710 40.800 0.031 0.000 1.056 112 D HN -0.041 nan 8.370 nan 0.000 0.494 113 S N 0.280 115.921 115.700 -0.099 0.000 2.601 113 S HA 0.189 4.658 4.470 -0.001 0.000 0.271 113 S C 0.416 174.893 174.600 -0.206 0.000 1.305 113 S CA -0.628 57.483 58.200 -0.148 0.000 1.022 113 S CB 1.293 64.361 63.200 -0.220 0.000 0.940 113 S HN 0.151 nan 8.310 nan 0.000 0.525 114 Q N 1.610 121.317 119.800 -0.154 0.000 2.837 114 Q HA 0.117 4.456 4.340 -0.001 0.000 0.235 114 Q C 0.975 176.842 176.000 -0.221 0.000 1.348 114 Q CA -0.212 55.504 55.803 -0.144 0.000 0.990 114 Q CB -0.550 28.147 28.738 -0.068 0.000 1.570 114 Q HN 0.715 nan 8.270 nan 0.000 0.575 115 I N -1.588 118.730 120.570 -0.421 0.000 2.676 115 I HA -0.056 4.113 4.170 -0.001 0.000 0.259 115 I C 1.863 177.777 176.117 -0.338 0.000 1.194 115 I CA 1.193 62.096 61.300 -0.661 0.000 1.473 115 I CB -0.148 36.969 38.000 -1.472 0.000 1.096 115 I HN 0.296 nan 8.210 nan 0.000 0.443 116 A N 1.202 123.891 122.820 -0.219 0.000 1.978 116 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 116 A C 2.095 179.640 177.584 -0.065 0.000 1.170 116 A CA 1.741 53.706 52.037 -0.121 0.000 0.636 116 A CB -0.903 18.102 19.000 0.008 0.000 0.810 116 A HN 0.455 nan 8.150 nan 0.000 0.448 117 L N 0.310 121.516 121.223 -0.028 0.000 2.012 117 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 117 L C 1.671 178.568 176.870 0.045 0.000 1.073 117 L CA 2.046 56.903 54.840 0.028 0.000 0.748 117 L CB -0.961 41.121 42.059 0.038 0.000 0.891 117 L HN 0.345 nan 8.230 nan 0.000 0.431 118 D N -0.951 119.497 120.400 0.081 0.000 2.378 118 D HA -0.087 4.553 4.640 -0.001 0.000 0.222 118 D C 2.339 178.632 176.300 -0.012 0.000 0.980 118 D CA 0.516 54.617 54.000 0.168 0.000 0.907 118 D CB 0.144 41.213 40.800 0.448 0.000 0.899 118 D HN 0.305 nan 8.370 nan 0.000 0.527 119 L N 0.549 121.651 121.223 -0.201 0.000 2.072 119 L HA -0.067 4.272 4.340 -0.001 0.000 0.205 119 L C -0.454 176.175 176.870 -0.402 0.000 1.079 119 L CA 0.936 55.456 54.840 -0.534 0.000 0.752 119 L CB -1.478 39.793 42.059 -1.314 0.000 0.906 119 L HN -0.009 nan 8.230 nan 0.000 0.436 120 P HA -0.150 nan 4.420 nan 0.000 0.215 120 P C 1.822 179.176 177.300 0.091 0.000 1.157 120 P CA 1.500 64.680 63.100 0.134 0.000 0.874 120 P CB 0.106 31.919 31.700 0.187 0.000 0.790 121 S N -0.871 114.857 115.700 0.047 0.000 2.348 121 S HA -0.109 4.361 4.470 -0.001 0.000 0.221 121 S C 1.892 176.463 174.600 -0.049 0.000 1.033 121 S CA 1.098 59.322 58.200 0.040 0.000 1.010 121 S CB -1.177 62.081 63.200 0.097 0.000 0.891 121 S HN 0.073 nan 8.310 nan 0.000 0.442 122 L N 1.177 122.297 121.223 -0.171 0.000 2.017 122 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 122 L C 2.960 179.773 176.870 -0.095 0.000 1.073 122 L CA 1.719 56.383 54.840 -0.293 0.000 0.745 122 L CB -1.181 40.614 42.059 -0.440 0.000 0.894 122 L HN 0.503 nan 8.230 nan 0.000 0.432 123 T N -4.941 109.642 114.554 0.048 0.000 2.915 123 T HA -0.117 4.233 4.350 -0.001 0.000 0.269 123 T C 1.991 176.938 174.700 0.412 0.000 1.071 123 T CA 1.330 63.629 62.100 0.331 0.000 1.132 123 T CB -0.125 69.023 68.868 0.465 0.000 0.878 123 T HN 0.112 nan 8.240 nan 0.000 0.479 124 S N 0.963 116.821 115.700 0.263 0.000 2.368 124 S HA 0.079 4.549 4.470 -0.001 0.000 0.224 124 S C 1.830 176.489 174.600 0.098 0.000 1.029 124 S CA 0.722 59.051 58.200 0.215 0.000 0.988 124 S CB -0.443 62.858 63.200 0.170 0.000 0.838 124 S HN 0.404 nan 8.310 nan 0.000 0.462 125 I N 1.815 122.384 120.570 -0.001 0.000 2.163 125 I HA -0.193 3.977 4.170 -0.001 0.000 0.243 125 I C 1.917 178.005 176.117 -0.047 0.000 1.085 125 I CA 1.317 62.563 61.300 -0.090 0.000 1.347 125 I CB -0.438 37.371 38.000 -0.318 0.000 1.044 125 I HN 0.294 nan 8.210 nan 0.000 0.408 126 I N -1.001 119.559 120.570 -0.017 0.000 2.202 126 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 126 I C 2.636 178.751 176.117 -0.005 0.000 1.091 126 I CA 1.481 62.758 61.300 -0.038 0.000 1.368 126 I CB -0.777 37.178 38.000 -0.075 0.000 1.058 126 I HN 0.354 nan 8.210 nan 0.000 0.410 127 H N 1.568 120.599 119.070 -0.065 0.000 2.353 127 H HA -0.147 4.408 4.556 -0.001 0.000 0.300 127 H C 2.214 177.459 175.328 -0.138 0.000 1.090 127 H CA 1.665 57.561 56.048 -0.253 0.000 1.327 127 H CB 0.290 29.530 29.762 -0.871 0.000 1.383 127 H HN 0.340 nan 8.280 nan 0.000 0.508 128 A N 0.862 123.629 122.820 -0.088 0.000 1.972 128 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 128 A C 2.604 180.127 177.584 -0.102 0.000 1.169 128 A CA 1.432 53.415 52.037 -0.089 0.000 0.635 128 A CB -0.761 18.242 19.000 0.005 0.000 0.810 128 A HN 0.566 nan 8.150 nan 0.000 0.446 129 A N -0.390 122.381 122.820 -0.082 0.000 1.970 129 A HA 0.003 4.323 4.320 -0.001 0.000 0.216 129 A C 2.355 179.890 177.584 -0.083 0.000 1.170 129 A CA 2.071 54.074 52.037 -0.057 0.000 0.645 129 A CB -1.047 17.936 19.000 -0.028 0.000 0.816 129 A HN 0.692 nan 8.150 nan 0.000 0.447 130 T N -2.206 112.266 114.554 -0.136 0.000 2.942 130 T HA -0.129 4.220 4.350 -0.001 0.000 0.265 130 T C 1.869 176.485 174.700 -0.140 0.000 1.062 130 T CA 1.889 63.918 62.100 -0.117 0.000 1.139 130 T CB -1.143 67.676 68.868 -0.082 0.000 0.883 130 T HN 0.541 nan 8.240 nan 0.000 0.468 131 T N 0.800 115.215 114.554 -0.232 0.000 2.867 131 T HA 0.036 4.386 4.350 -0.001 0.000 0.268 131 T C 1.684 176.330 174.700 -0.090 0.000 1.057 131 T CA 0.683 62.678 62.100 -0.176 0.000 1.136 131 T CB -0.462 68.274 68.868 -0.221 0.000 0.874 131 T HN 0.449 nan 8.240 nan 0.000 0.466 132 K N 0.818 121.173 120.400 -0.076 0.000 2.476 132 K HA 0.285 4.604 4.320 -0.001 0.000 0.196 132 K C 0.296 176.878 176.600 -0.029 0.000 1.025 132 K CA -0.314 55.949 56.287 -0.040 0.000 1.138 132 K CB 0.021 32.504 32.500 -0.028 0.000 0.860 132 K HN 0.234 nan 8.250 nan 0.000 0.515 133 R N 1.427 121.907 120.500 -0.033 0.000 3.502 133 R HA -0.204 4.136 4.340 -0.001 0.000 0.266 133 R C -0.845 175.452 176.300 -0.005 0.000 1.077 133 R CA 0.661 56.752 56.100 -0.016 0.000 0.718 133 R CB -1.746 28.547 30.300 -0.011 0.000 1.120 133 R HN 0.435 nan 8.270 nan 0.000 0.457 134 E N 0.703 120.901 120.200 -0.004 0.000 2.349 134 E HA 0.164 4.514 4.350 -0.001 0.000 0.262 134 E C -0.043 176.578 176.600 0.036 0.000 1.088 134 E CA -0.605 55.800 56.400 0.009 0.000 0.899 134 E CB 0.819 30.526 29.700 0.012 0.000 1.044 134 E HN 0.023 nan 8.360 nan 0.000 0.420 135 K N 2.329 122.753 120.400 0.039 0.000 2.312 135 K HA 0.276 4.595 4.320 -0.001 0.000 0.287 135 K C -1.047 175.673 176.600 0.201 0.000 1.062 135 K CA -0.091 56.246 56.287 0.084 0.000 0.934 135 K CB 0.318 32.765 32.500 -0.089 0.000 1.027 135 K HN 0.335 nan 8.250 nan 0.000 0.478 136 I N 5.329 126.064 120.570 0.274 0.000 2.436 136 I HA 0.286 4.456 4.170 -0.001 0.000 0.289 136 I C -1.115 175.073 176.117 0.117 0.000 1.010 136 I CA -1.127 60.275 61.300 0.170 0.000 1.098 136 I CB 1.641 39.667 38.000 0.042 0.000 1.266 136 I HN 0.425 nan 8.210 nan 0.000 0.434 137 L N 8.108 129.201 121.223 -0.216 0.000 2.333 137 L HA 0.657 4.997 4.340 -0.001 0.000 0.280 137 L C -1.136 175.574 176.870 -0.267 0.000 1.004 137 L CA -0.125 54.408 54.840 -0.512 0.000 0.820 137 L CB 1.341 42.502 42.059 -1.496 0.000 1.247 137 L HN 0.452 nan 8.230 nan 0.000 0.416 138 I N 5.502 125.972 120.570 -0.167 0.000 2.411 138 I HA 0.399 4.568 4.170 -0.001 0.000 0.284 138 I C -0.950 175.121 176.117 -0.076 0.000 1.012 138 I CA -0.468 60.745 61.300 -0.146 0.000 1.119 138 I CB 1.050 38.967 38.000 -0.137 0.000 1.261 138 I HN 0.799 nan 8.210 nan 0.000 0.448 139 H N 3.805 122.775 119.070 -0.167 0.000 2.821 139 H HA 0.836 5.391 4.556 -0.001 0.000 0.373 139 H C -0.667 174.605 175.328 -0.092 0.000 1.165 139 H CA -0.624 55.360 56.048 -0.107 0.000 1.154 139 H CB 1.666 31.382 29.762 -0.077 0.000 1.765 139 H HN 0.442 nan 8.280 nan 0.000 0.549 140 S N 1.650 117.314 115.700 -0.060 0.000 3.565 140 S HA 0.156 4.625 4.470 -0.001 0.000 0.242 140 S C 0.952 175.612 174.600 0.100 0.000 1.023 140 S CA -0.307 57.850 58.200 -0.070 0.000 1.300 140 S CB 0.720 63.921 63.200 0.002 0.000 1.198 140 S HN 0.681 nan 8.310 nan 0.000 0.697 141 Q N -0.090 119.761 119.800 0.084 0.000 2.134 141 Q HA 0.279 4.619 4.340 -0.001 0.000 0.195 141 Q C 1.601 177.641 176.000 0.068 0.000 0.958 141 Q CA 1.739 57.596 55.803 0.091 0.000 0.840 141 Q CB -0.554 28.242 28.738 0.097 0.000 0.918 141 Q HN 0.746 nan 8.270 nan 0.000 0.467 142 c N -0.931 117.724 118.600 0.093 0.000 3.392 142 c HA 0.546 5.116 4.570 -0.001 0.000 0.301 142 c C 1.149 175.340 174.090 0.168 0.000 1.354 142 c CA -0.021 56.363 56.329 0.093 0.000 1.732 142 c CB -0.271 42.293 42.510 0.089 0.000 2.269 142 c HN 0.715 nan 8.230 nan 0.000 0.673 143 G N 1.320 110.221 108.800 0.168 0.000 2.249 143 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.273 143 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.273 143 G C 0.264 175.333 174.900 0.281 0.000 1.036 143 G CA 0.596 45.833 45.100 0.228 0.000 0.824 143 G HN 0.363 nan 8.290 nan 0.000 0.504 144 L N -0.707 120.634 121.223 0.196 0.000 2.519 144 L HA 0.426 4.766 4.340 -0.001 0.000 0.194 144 L C 2.422 179.388 176.870 0.159 0.000 1.072 144 L CA 2.092 57.032 54.840 0.167 0.000 0.845 144 L CB -0.665 41.470 42.059 0.127 0.000 1.138 144 L HN 0.338 nan 8.230 nan 0.000 0.487 145 S N -0.924 114.881 115.700 0.175 0.000 2.583 145 S HA 0.079 4.548 4.470 -0.001 0.000 0.203 145 S C 2.025 176.725 174.600 0.167 0.000 0.952 145 S CA 0.145 58.456 58.200 0.185 0.000 0.887 145 S CB 0.099 63.459 63.200 0.266 0.000 0.857 145 S HN 0.156 nan 8.310 nan 0.000 0.611 146 R N 1.244 121.840 120.500 0.160 0.000 2.073 146 R HA -0.034 4.305 4.340 -0.001 0.000 0.234 146 R C 2.742 179.183 176.300 0.233 0.000 1.134 146 R CA 1.879 58.110 56.100 0.218 0.000 0.952 146 R CB -0.470 29.958 30.300 0.213 0.000 0.850 146 R HN 0.616 nan 8.270 nan 0.000 0.433 147 S N 0.607 116.375 115.700 0.113 0.000 2.383 147 S HA -0.062 4.407 4.470 -0.001 0.000 0.227 147 S C 2.249 176.892 174.600 0.072 0.000 1.026 147 S CA 0.866 59.091 58.200 0.042 0.000 0.981 147 S CB -0.240 62.954 63.200 -0.009 0.000 0.818 147 S HN 0.360 nan 8.310 nan 0.000 0.472 148 A N 1.992 124.873 122.820 0.101 0.000 1.902 148 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 148 A C 2.413 180.068 177.584 0.117 0.000 1.181 148 A CA 2.088 54.185 52.037 0.100 0.000 0.623 148 A CB -1.745 17.324 19.000 0.115 0.000 0.818 148 A HN 0.543 nan 8.150 nan 0.000 0.443 149 T N 0.267 114.904 114.554 0.140 0.000 2.635 149 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 149 T C 1.846 176.628 174.700 0.135 0.000 1.040 149 T CA 1.731 63.909 62.100 0.129 0.000 1.156 149 T CB -0.481 68.445 68.868 0.098 0.000 0.863 149 T HN 0.368 nan 8.240 nan 0.000 0.430 150 L N 0.858 122.197 121.223 0.193 0.000 2.042 150 L HA -0.015 4.325 4.340 -0.001 0.000 0.210 150 L C 2.151 179.085 176.870 0.107 0.000 1.076 150 L CA 1.528 56.457 54.840 0.148 0.000 0.749 150 L CB -0.679 41.416 42.059 0.060 0.000 0.893 150 L HN 0.307 nan 8.230 nan 0.000 0.432 151 I N -0.812 119.813 120.570 0.092 0.000 2.142 151 I HA -0.337 3.833 4.170 -0.001 0.000 0.240 151 I C 2.451 178.677 176.117 0.181 0.000 1.078 151 I CA 1.713 63.079 61.300 0.111 0.000 1.343 151 I CB -0.331 37.696 38.000 0.044 0.000 1.046 151 I HN 0.221 nan 8.210 nan 0.000 0.405 152 I N 0.955 121.612 120.570 0.145 0.000 2.145 152 I HA -0.386 3.783 4.170 -0.001 0.000 0.244 152 I C 2.822 179.068 176.117 0.214 0.000 1.075 152 I CA 1.614 63.011 61.300 0.161 0.000 1.332 152 I CB -0.598 37.501 38.000 0.165 0.000 1.033 152 I HN 0.258 nan 8.210 nan 0.000 0.410 153 A N 0.206 123.150 122.820 0.206 0.000 1.883 153 A HA -0.310 4.010 4.320 -0.001 0.000 0.217 153 A C 2.289 180.118 177.584 0.408 0.000 1.186 153 A CA 1.933 54.120 52.037 0.249 0.000 0.624 153 A CB -1.201 17.716 19.000 -0.138 0.000 0.822 153 A HN 0.564 nan 8.150 nan 0.000 0.444 154 Y N 0.585 121.012 120.300 0.211 0.000 2.081 154 Y HA -0.266 4.283 4.550 -0.001 0.000 0.280 154 Y C 2.031 178.109 175.900 0.297 0.000 1.163 154 Y CA 2.185 60.460 58.100 0.292 0.000 1.135 154 Y CB -0.342 38.249 38.460 0.218 0.000 0.970 154 Y HN 0.276 nan 8.280 nan 0.000 0.498 155 I N -0.075 120.628 120.570 0.222 0.000 2.264 155 I HA -0.393 3.777 4.170 -0.001 0.000 0.248 155 I C 2.438 178.588 176.117 0.056 0.000 1.111 155 I CA 1.719 63.049 61.300 0.050 0.000 1.382 155 I CB -0.419 37.589 38.000 0.013 0.000 1.060 155 I HN 0.381 nan 8.210 nan 0.000 0.418 156 M N 0.106 119.770 119.600 0.107 0.000 2.067 156 M HA -0.240 4.240 4.480 -0.001 0.000 0.260 156 M C 2.422 178.658 176.300 -0.107 0.000 1.069 156 M CA 1.901 57.223 55.300 0.037 0.000 1.117 156 M CB -0.416 32.240 32.600 0.093 0.000 1.334 156 M HN 0.083 nan 8.290 nan 0.000 0.407 157 K N -0.146 120.160 120.400 -0.158 0.000 1.973 157 K HA -0.142 4.177 4.320 -0.001 0.000 0.210 157 K C 1.518 177.826 176.600 -0.487 0.000 1.045 157 K CA 1.626 57.640 56.287 -0.454 0.000 0.937 157 K CB -0.066 32.045 32.500 -0.648 0.000 0.721 157 K HN 0.245 nan 8.250 nan 0.000 0.438 158 Y N -1.018 119.128 120.300 -0.257 0.000 2.490 158 Y HA 0.039 4.588 4.550 -0.001 0.000 0.281 158 Y C 1.166 176.977 175.900 -0.150 0.000 1.174 158 Y CA 0.458 58.391 58.100 -0.278 0.000 1.295 158 Y CB 0.268 38.467 38.460 -0.434 0.000 1.062 158 Y HN 0.256 nan 8.280 nan 0.000 0.522 159 H N -1.225 117.780 119.070 -0.107 0.000 2.755 159 H HA 0.152 4.707 4.556 -0.001 0.000 0.273 159 H C 0.422 175.735 175.328 -0.025 0.000 1.055 159 H CA -0.392 55.645 56.048 -0.017 0.000 1.191 159 H CB 0.133 29.912 29.762 0.028 0.000 1.536 159 H HN 0.081 nan 8.280 nan 0.000 0.529 160 N N 0.688 119.399 118.700 0.017 0.000 2.696 160 N HA -0.176 4.563 4.740 -0.001 0.000 0.256 160 N C -1.399 174.122 175.510 0.018 0.000 1.031 160 N CA 0.342 53.374 53.050 -0.030 0.000 0.730 160 N CB -1.150 37.312 38.487 -0.042 0.000 0.894 160 N HN 0.323 nan 8.380 nan 0.000 0.544 161 L N -0.251 120.994 121.223 0.038 0.000 2.333 161 L HA 0.579 4.918 4.340 -0.001 0.000 0.263 161 L C 0.812 177.692 176.870 0.017 0.000 1.014 161 L CA -0.950 53.934 54.840 0.073 0.000 0.820 161 L CB 1.792 43.938 42.059 0.145 0.000 1.352 161 L HN 0.314 nan 8.230 nan 0.000 0.421 162 S N 0.293 115.987 115.700 -0.010 0.000 2.608 162 S HA 0.171 4.641 4.470 -0.001 0.000 0.261 162 S C 1.109 175.701 174.600 -0.013 0.000 1.314 162 S CA -0.514 57.641 58.200 -0.076 0.000 0.992 162 S CB 0.779 63.854 63.200 -0.210 0.000 0.935 162 S HN 0.702 nan 8.310 nan 0.000 0.564 163 L N 0.800 122.011 121.223 -0.020 0.000 1.971 163 L HA -0.196 4.144 4.340 -0.001 0.000 0.215 163 L C 3.156 180.062 176.870 0.059 0.000 1.072 163 L CA 2.022 56.879 54.840 0.029 0.000 0.758 163 L CB -0.413 41.643 42.059 -0.006 0.000 0.889 163 L HN 0.903 nan 8.230 nan 0.000 0.433 164 R N -0.942 119.555 120.500 -0.004 0.000 2.080 164 R HA -0.232 4.108 4.340 -0.001 0.000 0.236 164 R C 2.165 178.587 176.300 0.203 0.000 1.137 164 R CA 2.270 58.398 56.100 0.048 0.000 0.943 164 R CB -0.544 29.733 30.300 -0.037 0.000 0.846 164 R HN 0.594 nan 8.270 nan 0.000 0.431 165 H N -0.878 118.236 119.070 0.074 0.000 2.389 165 H HA -0.007 4.549 4.556 -0.001 0.000 0.299 165 H C 2.370 177.743 175.328 0.075 0.000 1.081 165 H CA 1.053 57.142 56.048 0.069 0.000 1.345 165 H CB 0.249 30.038 29.762 0.045 0.000 1.393 165 H HN 0.254 nan 8.280 nan 0.000 0.520 166 S N 0.355 116.179 115.700 0.207 0.000 2.348 166 S HA -0.221 4.249 4.470 -0.001 0.000 0.221 166 S C 1.869 176.554 174.600 0.140 0.000 1.033 166 S CA 1.284 59.569 58.200 0.142 0.000 1.010 166 S CB -0.543 62.737 63.200 0.134 0.000 0.891 166 S HN 0.449 nan 8.310 nan 0.000 0.442 167 Y N 2.733 123.070 120.300 0.063 0.000 2.114 167 Y HA -0.271 4.279 4.550 -0.001 0.000 0.282 167 Y C 1.917 177.846 175.900 0.048 0.000 1.165 167 Y CA 2.047 60.177 58.100 0.049 0.000 1.148 167 Y CB -0.489 37.992 38.460 0.036 0.000 0.972 167 Y HN 0.165 nan 8.280 nan 0.000 0.504 168 D N 0.161 120.651 120.400 0.150 0.000 2.149 168 D HA -0.195 4.445 4.640 -0.001 0.000 0.198 168 D C 2.090 178.358 176.300 -0.054 0.000 0.990 168 D CA 1.429 55.457 54.000 0.047 0.000 0.839 168 D CB -0.517 40.366 40.800 0.138 0.000 0.948 168 D HN 0.404 nan 8.370 nan 0.000 0.460 169 L N 0.144 121.353 121.223 -0.023 0.000 2.027 169 L HA -0.069 4.270 4.340 -0.001 0.000 0.206 169 L C 2.040 178.865 176.870 -0.075 0.000 1.074 169 L CA 1.238 56.055 54.840 -0.038 0.000 0.745 169 L CB -0.564 41.484 42.059 -0.018 0.000 0.898 169 L HN 0.007 nan 8.230 nan 0.000 0.433 170 L N -0.381 120.780 121.223 -0.104 0.000 2.072 170 L HA -0.146 4.194 4.340 -0.001 0.000 0.205 170 L C 2.499 179.273 176.870 -0.160 0.000 1.079 170 L CA 1.792 56.565 54.840 -0.111 0.000 0.752 170 L CB -0.765 41.243 42.059 -0.084 0.000 0.906 170 L HN 0.262 nan 8.230 nan 0.000 0.436 171 K N -0.471 119.744 120.400 -0.308 0.000 2.147 171 K HA -0.147 4.172 4.320 -0.001 0.000 0.205 171 K C 2.263 178.781 176.600 -0.137 0.000 1.049 171 K CA 1.482 57.593 56.287 -0.294 0.000 0.936 171 K CB -0.395 31.800 32.500 -0.508 0.000 0.722 171 K HN 0.552 nan 8.250 nan 0.000 0.446 172 S N -0.490 115.146 115.700 -0.108 0.000 2.423 172 S HA -0.087 4.383 4.470 -0.001 0.000 0.231 172 S C 1.842 176.419 174.600 -0.037 0.000 1.014 172 S CA 0.756 58.923 58.200 -0.056 0.000 0.965 172 S CB -0.118 63.056 63.200 -0.042 0.000 0.785 172 S HN 0.384 nan 8.310 nan 0.000 0.495 173 R N 0.242 120.719 120.500 -0.039 0.000 2.316 173 R HA 0.447 4.787 4.340 -0.001 0.000 0.201 173 R C 0.215 176.521 176.300 0.010 0.000 0.888 173 R CA 0.602 56.692 56.100 -0.017 0.000 1.041 173 R CB 0.604 30.888 30.300 -0.026 0.000 1.115 173 R HN 0.368 nan 8.270 nan 0.000 0.559 174 A N 0.852 123.676 122.820 0.006 0.000 2.664 174 A HA 0.381 4.700 4.320 -0.001 0.000 0.338 174 A C 0.350 177.941 177.584 0.011 0.000 1.280 174 A CA -0.037 52.037 52.037 0.062 0.000 0.809 174 A CB 0.193 19.255 19.000 0.104 0.000 1.114 174 A HN 0.316 nan 8.150 nan 0.000 0.479 175 D N 0.615 121.016 120.400 0.002 0.000 2.221 175 D HA -0.125 4.515 4.640 -0.001 0.000 0.204 175 D C 1.505 177.793 176.300 -0.020 0.000 0.982 175 D CA 1.842 55.830 54.000 -0.021 0.000 0.857 175 D CB -0.128 40.663 40.800 -0.015 0.000 0.934 175 D HN 0.405 nan 8.370 nan 0.000 0.475 176 K N -0.680 119.707 120.400 -0.022 0.000 2.444 176 K HA 0.263 4.582 4.320 -0.001 0.000 0.193 176 K C 1.032 177.642 176.600 0.016 0.000 1.024 176 K CA 0.197 56.467 56.287 -0.029 0.000 1.077 176 K CB -0.984 31.452 32.500 -0.107 0.000 0.833 176 K HN 0.827 nan 8.250 nan 0.000 0.517 177 I N -0.559 120.031 120.570 0.034 0.000 2.648 177 I HA 0.288 4.458 4.170 -0.001 0.000 0.284 177 I C 0.086 176.271 176.117 0.114 0.000 1.153 177 I CA 0.001 61.345 61.300 0.074 0.000 1.426 177 I CB 0.369 38.398 38.000 0.049 0.000 1.381 177 I HN -0.130 nan 8.210 nan 0.000 0.571 178 N N 6.444 125.225 118.700 0.135 0.000 2.726 178 N HA 0.453 5.192 4.740 -0.001 0.000 0.253 178 N C -2.781 172.810 175.510 0.135 0.000 1.530 178 N CA -1.661 51.473 53.050 0.140 0.000 0.772 178 N CB 0.725 39.264 38.487 0.087 0.000 1.220 178 N HN 0.414 nan 8.380 nan 0.000 0.508 179 P HA 0.087 nan 4.420 nan 0.000 0.264 179 P C -0.262 177.084 177.300 0.077 0.000 1.193 179 P CA 0.228 63.406 63.100 0.129 0.000 0.763 179 P CB 0.566 32.348 31.700 0.137 0.000 0.810 180 S N 2.268 118.024 115.700 0.093 0.000 2.573 180 S HA 0.022 4.492 4.470 -0.001 0.000 0.277 180 S C 1.740 176.362 174.600 0.035 0.000 1.346 180 S CA -0.379 57.864 58.200 0.072 0.000 1.034 180 S CB 0.074 63.352 63.200 0.129 0.000 0.879 180 S HN 0.283 nan 8.310 nan 0.000 0.528 181 I N 2.169 122.759 120.570 0.034 0.000 2.163 181 I HA -0.064 4.106 4.170 -0.001 0.000 0.243 181 I C 2.606 178.812 176.117 0.147 0.000 1.085 181 I CA 1.710 63.026 61.300 0.027 0.000 1.347 181 I CB -1.523 36.543 38.000 0.109 0.000 1.044 181 I HN 0.773 nan 8.210 nan 0.000 0.408 182 G N 1.321 110.233 108.800 0.187 0.000 2.469 182 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 182 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 182 G C 1.752 176.726 174.900 0.124 0.000 1.150 182 G CA 1.121 46.338 45.100 0.194 0.000 0.763 182 G HN 0.398 nan 8.290 nan 0.000 0.561 183 L N 0.241 121.491 121.223 0.046 0.000 2.109 183 L HA 0.025 4.365 4.340 -0.001 0.000 0.207 183 L C 2.770 179.624 176.870 -0.027 0.000 1.086 183 L CA 0.117 54.941 54.840 -0.027 0.000 0.760 183 L CB -0.314 41.731 42.059 -0.024 0.000 0.910 183 L HN 0.096 nan 8.230 nan 0.000 0.437 184 I N -0.385 120.152 120.570 -0.055 0.000 2.264 184 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 184 I C 2.486 178.495 176.117 -0.180 0.000 1.111 184 I CA 1.891 63.096 61.300 -0.157 0.000 1.382 184 I CB -0.944 36.882 38.000 -0.290 0.000 1.060 184 I HN 0.148 nan 8.210 nan 0.000 0.418 185 F N 0.999 120.932 119.950 -0.029 0.000 2.206 185 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 185 F C 2.668 178.455 175.800 -0.021 0.000 1.090 185 F CA 1.000 58.985 58.000 -0.025 0.000 1.323 185 F CB -0.615 38.368 39.000 -0.029 0.000 1.028 185 F HN 0.104 nan 8.300 nan 0.000 0.492 186 Q N 0.164 120.041 119.800 0.129 0.000 2.124 186 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 186 Q C 2.505 178.537 176.000 0.054 0.000 0.977 186 Q CA 1.202 57.026 55.803 0.034 0.000 0.850 186 Q CB -0.697 27.986 28.738 -0.091 0.000 0.901 186 Q HN 0.447 nan 8.270 nan 0.000 0.429 187 L N -0.418 120.834 121.223 0.047 0.000 2.156 187 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 187 L C 2.419 179.371 176.870 0.138 0.000 1.095 187 L CA 0.608 55.516 54.840 0.113 0.000 0.770 187 L CB -0.268 41.833 42.059 0.071 0.000 0.914 187 L HN 0.254 nan 8.230 nan 0.000 0.439 188 M N -0.775 118.868 119.600 0.073 0.000 2.117 188 M HA -0.225 4.254 4.480 -0.001 0.000 0.262 188 M C 2.085 178.440 176.300 0.091 0.000 1.065 188 M CA 1.686 57.022 55.300 0.060 0.000 1.114 188 M CB -0.341 32.292 32.600 0.055 0.000 1.361 188 M HN 0.197 nan 8.290 nan 0.000 0.408 189 E N -0.439 119.836 120.200 0.125 0.000 2.058 189 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 189 E C 1.802 178.506 176.600 0.174 0.000 0.997 189 E CA 1.445 57.920 56.400 0.125 0.000 0.801 189 E CB -0.307 29.463 29.700 0.118 0.000 0.746 189 E HN 0.661 nan 8.360 nan 0.000 0.450 190 W N 1.899 123.188 121.300 -0.017 0.000 2.321 190 W HA -0.257 4.402 4.660 -0.001 0.000 0.306 190 W C 1.972 178.470 176.519 -0.034 0.000 1.217 190 W CA 1.340 58.670 57.345 -0.025 0.000 1.257 190 W CB -0.001 29.446 29.460 -0.021 0.000 1.145 190 W HN 0.157 nan 8.180 nan 0.000 0.509 191 E N -0.114 120.079 120.200 -0.013 0.000 2.153 191 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 191 E C 2.010 178.519 176.600 -0.152 0.000 0.988 191 E CA 1.532 57.849 56.400 -0.139 0.000 0.811 191 E CB -0.168 29.498 29.700 -0.057 0.000 0.746 191 E HN 0.111 nan 8.360 nan 0.000 0.466 192 V N 0.979 120.845 119.914 -0.080 0.000 2.270 192 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 192 V C 2.415 178.444 176.094 -0.109 0.000 1.043 192 V CA 1.774 64.031 62.300 -0.071 0.000 1.014 192 V CB -0.779 31.032 31.823 -0.020 0.000 0.645 192 V HN 0.392 nan 8.190 nan 0.000 0.447 193 A N 0.044 122.797 122.820 -0.112 0.000 1.873 193 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 193 A C 2.179 179.610 177.584 -0.256 0.000 1.193 193 A CA 2.137 54.090 52.037 -0.140 0.000 0.629 193 A CB -0.783 18.171 19.000 -0.076 0.000 0.826 193 A HN 0.509 nan 8.150 nan 0.000 0.447 194 L N -0.371 120.583 121.223 -0.448 0.000 2.187 194 L HA -0.199 4.141 4.340 -0.001 0.000 0.213 194 L C 1.832 178.530 176.870 -0.288 0.000 1.100 194 L CA 1.127 55.680 54.840 -0.479 0.000 0.765 194 L CB -0.611 41.034 42.059 -0.689 0.000 0.904 194 L HN 0.410 nan 8.230 nan 0.000 0.437 195 N N -0.195 118.373 118.700 -0.220 0.000 2.392 195 N HA 0.042 4.782 4.740 -0.001 0.000 0.177 195 N C 1.769 177.211 175.510 -0.114 0.000 1.066 195 N CA 0.925 53.886 53.050 -0.149 0.000 0.895 195 N CB 0.235 38.648 38.487 -0.123 0.000 0.988 195 N HN 0.216 nan 8.380 nan 0.000 0.457 196 A N 0.308 123.060 122.820 -0.112 0.000 2.119 196 A HA 0.276 4.595 4.320 -0.001 0.000 0.217 196 A C 1.112 178.649 177.584 -0.079 0.000 1.153 196 A CA 1.653 53.641 52.037 -0.081 0.000 0.692 196 A CB -0.128 18.832 19.000 -0.066 0.000 0.799 196 A HN 0.348 nan 8.150 nan 0.000 0.458 197 K N 0.000 120.340 120.400 -0.099 0.000 2.780 197 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 197 K CA 0.000 nan 56.287 nan 0.000 0.838 197 K CB 0.000 nan 32.500 nan 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543