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 3jyw_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITSSQVREHV KELLKYSNET KKRNFLETVE LQVGLKNYDP QRDKRFSGSL DATA SEQUENCE KLPNCPRPNM SICIFGDAFD VDRAKSCGVD AMSVDDLKKL NKNKKLIKKL DATA SEQUENCE SKKYNAFIAS EVLIKQVPRL LGPQLSKAGK FPTPVSHNDD LYGKVTDVRS DATA SEQUENCE TIKFQLKKVL CLAVAVGNVE MEEDVLVNQI LMSVNFFVSL LKKNWQNVGS DATA SEQUENCE LVVKSSMGPA FRL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.120 176.117 0.005 0.000 1.063 4 I CA 0.000 61.334 61.300 0.057 0.000 1.566 4 I CB 0.000 38.073 38.000 0.122 0.000 1.214 5 T N 1.911 116.435 114.554 -0.050 0.000 2.887 5 T HA 0.500 4.850 4.350 -0.000 0.000 0.292 5 T C 0.509 175.136 174.700 -0.121 0.000 1.087 5 T CA -0.028 62.013 62.100 -0.098 0.000 1.009 5 T CB 1.750 70.563 68.868 -0.092 0.000 1.203 5 T HN 0.609 nan 8.240 nan 0.000 0.518 6 S N -0.593 115.025 115.700 -0.137 0.000 2.597 6 S HA 0.183 4.653 4.470 -0.000 0.000 0.224 6 S C 1.642 176.171 174.600 -0.118 0.000 0.955 6 S CA 0.204 58.329 58.200 -0.125 0.000 0.933 6 S CB -0.120 63.002 63.200 -0.130 0.000 0.788 6 S HN 0.636 nan 8.310 nan 0.000 0.488 7 S N 1.731 117.359 115.700 -0.120 0.000 2.327 7 S HA 0.044 4.514 4.470 -0.000 0.000 0.213 7 S C 1.403 175.935 174.600 -0.113 0.000 1.032 7 S CA 0.589 58.730 58.200 -0.098 0.000 0.960 7 S CB -0.148 63.005 63.200 -0.077 0.000 0.900 7 S HN 0.467 nan 8.310 nan 0.000 0.469 8 Q N 1.435 121.136 119.800 -0.166 0.000 2.225 8 Q HA 0.232 4.572 4.340 -0.000 0.000 0.222 8 Q C 1.328 177.088 176.000 -0.400 0.000 0.887 8 Q CA -0.065 55.611 55.803 -0.212 0.000 0.958 8 Q CB 0.077 28.713 28.738 -0.170 0.000 1.058 8 Q HN 0.438 nan 8.270 nan 0.000 0.459 9 V N 0.379 120.122 119.914 -0.286 0.000 2.548 9 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 9 V C 2.260 178.349 176.094 -0.008 0.000 1.055 9 V CA 1.743 63.917 62.300 -0.209 0.000 1.065 9 V CB -0.061 31.702 31.823 -0.100 0.000 0.681 9 V HN 0.310 nan 8.190 nan 0.000 0.462 10 R N -0.877 119.600 120.500 -0.038 0.000 2.112 10 R HA -0.012 4.328 4.340 -0.000 0.000 0.216 10 R C 2.192 178.480 176.300 -0.021 0.000 1.080 10 R CA 0.918 57.011 56.100 -0.012 0.000 0.996 10 R CB 0.012 30.297 30.300 -0.025 0.000 0.902 10 R HN 0.486 nan 8.270 nan 0.000 0.449 11 E N 0.246 120.409 120.200 -0.061 0.000 2.107 11 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 11 E C 1.703 178.137 176.600 -0.275 0.000 0.982 11 E CA 1.513 57.864 56.400 -0.082 0.000 0.809 11 E CB -0.412 29.274 29.700 -0.023 0.000 0.756 11 E HN 0.750 nan 8.360 nan 0.000 0.459 12 H N -0.802 117.881 119.070 -0.645 0.000 2.529 12 H HA 0.138 4.694 4.556 -0.000 0.000 0.277 12 H C 1.788 176.698 175.328 -0.697 0.000 0.999 12 H CA 0.498 55.774 56.048 -1.288 0.000 1.256 12 H CB 0.147 29.352 29.762 -0.929 0.000 1.402 12 H HN -0.105 nan 8.280 nan 0.000 0.566 13 V N 1.095 120.868 119.914 -0.236 0.000 2.379 13 V HA -0.161 3.959 4.120 -0.000 0.000 0.243 13 V C 2.644 178.656 176.094 -0.137 0.000 1.035 13 V CA 1.860 64.036 62.300 -0.208 0.000 1.035 13 V CB -0.353 31.405 31.823 -0.108 0.000 0.673 13 V HN 0.342 nan 8.190 nan 0.000 0.457 14 K N 0.274 120.615 120.400 -0.098 0.000 1.985 14 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 14 K C 2.155 178.753 176.600 -0.004 0.000 1.047 14 K CA 1.971 58.230 56.287 -0.047 0.000 0.932 14 K CB -0.109 32.376 32.500 -0.026 0.000 0.716 14 K HN 0.304 nan 8.250 nan 0.000 0.439 15 E N 0.867 121.109 120.200 0.071 0.000 2.107 15 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 15 E C 1.744 178.527 176.600 0.304 0.000 0.982 15 E CA 0.532 57.082 56.400 0.250 0.000 0.809 15 E CB -0.179 29.783 29.700 0.437 0.000 0.756 15 E HN 0.238 nan 8.360 nan 0.000 0.459 16 L N 0.195 121.560 121.223 0.236 0.000 1.989 16 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 16 L C 1.976 178.911 176.870 0.107 0.000 1.071 16 L CA 1.632 56.603 54.840 0.218 0.000 0.749 16 L CB -0.614 41.519 42.059 0.124 0.000 0.890 16 L HN 0.267 nan 8.230 nan 0.000 0.431 17 L N 0.218 121.453 121.223 0.019 0.000 2.395 17 L HA -0.130 4.210 4.340 -0.000 0.000 0.218 17 L C 2.362 179.207 176.870 -0.042 0.000 1.130 17 L CA 1.263 56.090 54.840 -0.023 0.000 0.826 17 L CB -0.546 41.481 42.059 -0.053 0.000 0.941 17 L HN 0.240 nan 8.230 nan 0.000 0.451 18 K N -0.677 119.689 120.400 -0.058 0.000 1.991 18 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 18 K C 0.290 176.738 176.600 -0.255 0.000 1.045 18 K CA 1.317 57.483 56.287 -0.202 0.000 0.937 18 K CB -0.499 31.807 32.500 -0.322 0.000 0.720 18 K HN 0.233 nan 8.250 nan 0.000 0.438 19 Y N 0.202 120.512 120.300 0.016 0.000 2.340 19 Y HA 0.162 4.712 4.550 -0.000 0.000 0.327 19 Y C 0.999 176.898 175.900 -0.001 0.000 1.321 19 Y CA 0.126 58.232 58.100 0.011 0.000 1.433 19 Y CB 1.340 39.813 38.460 0.021 0.000 1.373 19 Y HN 0.161 nan 8.280 nan 0.000 0.538 20 S N -1.678 114.139 115.700 0.196 0.000 2.661 20 S HA 0.322 4.792 4.470 -0.000 0.000 0.245 20 S C -0.363 174.289 174.600 0.087 0.000 1.117 20 S CA -0.506 57.751 58.200 0.095 0.000 1.091 20 S CB -0.495 62.734 63.200 0.048 0.000 0.887 20 S HN 0.750 nan 8.310 nan 0.000 0.491 21 N N 1.339 120.104 118.700 0.108 0.000 2.646 21 N HA 0.162 4.902 4.740 -0.000 0.000 0.214 21 N C 1.244 176.766 175.510 0.020 0.000 1.042 21 N CA 0.292 53.361 53.050 0.032 0.000 0.925 21 N CB 0.115 38.573 38.487 -0.048 0.000 1.383 21 N HN 0.182 nan 8.380 nan 0.000 0.439 22 E N 0.406 120.636 120.200 0.050 0.000 2.004 22 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 22 E C 0.601 177.233 176.600 0.053 0.000 0.987 22 E CA 0.833 57.262 56.400 0.048 0.000 0.822 22 E CB -0.535 29.222 29.700 0.095 0.000 0.779 22 E HN 0.035 nan 8.360 nan 0.000 0.458 23 T N 0.727 115.323 114.554 0.070 0.000 2.907 23 T HA 0.142 4.492 4.350 -0.000 0.000 0.298 23 T C -0.466 174.247 174.700 0.022 0.000 1.017 23 T CA -0.338 61.785 62.100 0.039 0.000 1.118 23 T CB 0.250 69.134 68.868 0.025 0.000 0.948 23 T HN -0.088 nan 8.240 nan 0.000 0.531 24 K N 4.860 125.264 120.400 0.005 0.000 2.296 24 K HA 0.247 4.567 4.320 -0.000 0.000 0.257 24 K C -0.014 176.570 176.600 -0.027 0.000 1.088 24 K CA -0.570 55.717 56.287 0.000 0.000 0.980 24 K CB 0.706 33.211 32.500 0.010 0.000 1.430 24 K HN 0.441 nan 8.250 nan 0.000 0.441 25 K N 3.361 123.736 120.400 -0.041 0.000 2.379 25 K HA 0.160 4.480 4.320 -0.000 0.000 0.284 25 K C 0.502 177.051 176.600 -0.084 0.000 1.044 25 K CA -0.260 55.972 56.287 -0.092 0.000 0.974 25 K CB 0.839 33.288 32.500 -0.085 0.000 0.962 25 K HN 0.310 nan 8.250 nan 0.000 0.474 26 R N 1.757 122.172 120.500 -0.142 0.000 2.544 26 R HA 0.127 4.467 4.340 -0.000 0.000 0.205 26 R C 1.543 177.813 176.300 -0.051 0.000 1.324 26 R CA -0.395 55.672 56.100 -0.055 0.000 1.008 26 R CB -0.435 29.892 30.300 0.045 0.000 2.138 26 R HN 0.709 nan 8.270 nan 0.000 0.514 27 N N 0.880 119.616 118.700 0.060 0.000 2.336 27 N HA -0.049 4.691 4.740 -0.000 0.000 0.177 27 N C 0.931 176.497 175.510 0.094 0.000 1.018 27 N CA 0.637 53.737 53.050 0.083 0.000 0.878 27 N CB -0.337 38.224 38.487 0.124 0.000 0.997 27 N HN 0.286 nan 8.380 nan 0.000 0.433 28 F N 1.266 121.209 119.950 -0.011 0.000 2.348 28 F HA 0.553 5.080 4.527 -0.000 0.000 0.308 28 F C -0.026 175.766 175.800 -0.012 0.000 1.175 28 F CA -1.846 56.145 58.000 -0.014 0.000 1.080 28 F CB -0.098 38.891 39.000 -0.019 0.000 1.341 28 F HN -0.219 nan 8.300 nan 0.000 0.518 29 L N 0.449 121.685 121.223 0.021 0.000 2.282 29 L HA 0.351 4.691 4.340 -0.000 0.000 0.287 29 L C -0.180 176.613 176.870 -0.128 0.000 1.075 29 L CA -1.162 53.623 54.840 -0.091 0.000 0.839 29 L CB -0.505 41.557 42.059 0.006 0.000 1.219 29 L HN 0.679 nan 8.230 nan 0.000 0.434 30 E N 1.147 121.108 120.200 -0.398 0.000 2.415 30 E HA 0.162 4.512 4.350 -0.000 0.000 0.260 30 E C -0.626 175.950 176.600 -0.040 0.000 1.016 30 E CA -0.156 56.051 56.400 -0.321 0.000 0.924 30 E CB -0.102 29.387 29.700 -0.352 0.000 0.961 30 E HN 0.672 nan 8.360 nan 0.000 0.459 31 T N 0.899 115.517 114.554 0.107 0.000 2.727 31 T HA 0.313 4.663 4.350 -0.000 0.000 0.298 31 T C 0.227 174.957 174.700 0.050 0.000 0.942 31 T CA -0.947 61.205 62.100 0.087 0.000 0.997 31 T CB 0.865 69.805 68.868 0.120 0.000 0.917 31 T HN 0.309 nan 8.240 nan 0.000 0.487 32 V N 4.648 124.569 119.914 0.013 0.000 2.530 32 V HA 0.382 4.502 4.120 -0.000 0.000 0.282 32 V C 0.576 176.668 176.094 -0.003 0.000 1.048 32 V CA -0.516 61.778 62.300 -0.009 0.000 0.997 32 V CB 0.436 32.238 31.823 -0.034 0.000 0.987 32 V HN 1.040 nan 8.190 nan 0.000 0.477 33 E N 4.640 124.836 120.200 -0.007 0.000 2.370 33 E HA 0.829 5.179 4.350 -0.000 0.000 0.259 33 E C -1.453 175.139 176.600 -0.012 0.000 0.947 33 E CA -1.143 55.255 56.400 -0.002 0.000 0.809 33 E CB 2.398 32.101 29.700 0.005 0.000 1.300 33 E HN 0.384 nan 8.360 nan 0.000 0.419 34 L N 1.051 122.279 121.223 0.008 0.000 2.439 34 L HA 0.363 4.703 4.340 -0.000 0.000 0.270 34 L C -0.999 175.895 176.870 0.041 0.000 0.972 34 L CA -0.118 54.734 54.840 0.020 0.000 0.836 34 L CB 1.844 43.927 42.059 0.041 0.000 1.255 34 L HN 0.756 nan 8.230 nan 0.000 0.404 35 Q N 2.138 121.955 119.800 0.029 0.000 2.194 35 Q HA 0.684 5.024 4.340 -0.000 0.000 0.245 35 Q C -0.475 175.541 176.000 0.027 0.000 0.993 35 Q CA -0.821 54.993 55.803 0.018 0.000 0.930 35 Q CB 2.009 30.745 28.738 -0.004 0.000 1.238 35 Q HN 0.614 nan 8.270 nan 0.000 0.486 36 V N -0.596 119.307 119.914 -0.020 0.000 5.409 36 V HA 0.639 4.759 4.120 -0.000 0.000 0.160 36 V C 0.308 176.373 176.094 -0.048 0.000 1.399 36 V CA -0.014 62.265 62.300 -0.034 0.000 1.277 36 V CB 0.279 32.001 31.823 -0.168 0.000 1.731 36 V HN 0.995 nan 8.190 nan 0.000 0.376 37 G N 0.532 109.265 108.800 -0.111 0.000 2.243 37 G HA2 0.034 3.994 3.960 -0.000 0.000 0.231 37 G HA3 0.034 3.994 3.960 -0.000 0.000 0.231 37 G C -1.001 173.803 174.900 -0.158 0.000 2.559 37 G CA -0.733 44.312 45.100 -0.090 0.000 1.110 37 G HN 0.383 nan 8.290 nan 0.000 0.618 38 L N 1.918 122.986 121.223 -0.258 0.000 2.426 38 L HA 0.426 4.766 4.340 -0.000 0.000 0.255 38 L C 0.796 177.493 176.870 -0.288 0.000 1.080 38 L CA -0.657 53.896 54.840 -0.479 0.000 0.960 38 L CB 1.017 42.532 42.059 -0.906 0.000 1.326 38 L HN 0.364 nan 8.230 nan 0.000 0.441 39 K N 2.162 122.483 120.400 -0.131 0.000 2.168 39 K HA 0.124 4.444 4.320 -0.000 0.000 0.258 39 K C 1.126 177.775 176.600 0.081 0.000 1.010 39 K CA -0.027 56.253 56.287 -0.013 0.000 0.929 39 K CB 0.503 33.006 32.500 0.004 0.000 0.998 39 K HN 0.532 nan 8.250 nan 0.000 0.479 40 N N 0.855 119.626 118.700 0.119 0.000 2.965 40 N HA -0.212 4.528 4.740 -0.000 0.000 0.232 40 N C -1.271 174.385 175.510 0.244 0.000 0.913 40 N CA 0.718 53.861 53.050 0.155 0.000 0.981 40 N CB -0.579 37.990 38.487 0.137 0.000 1.077 40 N HN 0.406 nan 8.380 nan 0.000 0.589 41 Y N 1.904 122.203 120.300 -0.001 0.000 2.316 41 Y HA 0.348 4.898 4.550 0.000 0.000 0.331 41 Y C 0.426 176.326 175.900 0.001 0.000 1.083 41 Y CA -0.860 57.240 58.100 -0.000 0.000 1.206 41 Y CB 0.882 39.338 38.460 -0.006 0.000 1.195 41 Y HN 0.005 nan 8.280 nan 0.000 0.497 42 D N 4.857 125.311 120.400 0.089 0.000 2.232 42 D HA 0.283 4.923 4.640 -0.000 0.000 0.242 42 D C -2.754 173.577 176.300 0.053 0.000 1.093 42 D CA -2.539 51.492 54.000 0.052 0.000 0.845 42 D CB 1.511 42.317 40.800 0.010 0.000 1.124 42 D HN 0.153 nan 8.370 nan 0.000 0.467 43 P HA 0.122 nan 4.420 nan 0.000 0.259 43 P C -0.629 176.685 177.300 0.024 0.000 1.635 43 P CA 0.134 63.262 63.100 0.046 0.000 1.199 43 P CB 0.748 32.472 31.700 0.040 0.000 1.850 44 Q N 2.231 122.039 119.800 0.014 0.000 3.061 44 Q HA 0.386 4.726 4.340 -0.000 0.000 0.217 44 Q C 1.128 177.125 176.000 -0.005 0.000 1.149 44 Q CA 0.288 56.091 55.803 0.000 0.000 0.397 44 Q CB 0.444 29.176 28.738 -0.010 0.000 5.498 44 Q HN -0.148 nan 8.270 nan 0.000 0.291 45 R N -0.434 120.057 120.500 -0.015 0.000 2.102 45 R HA 0.266 4.606 4.340 -0.000 0.000 0.208 45 R C 1.413 177.699 176.300 -0.023 0.000 1.131 45 R CA 1.223 57.312 56.100 -0.018 0.000 1.054 45 R CB -0.433 29.854 30.300 -0.022 0.000 0.954 45 R HN 0.486 nan 8.270 nan 0.000 0.465 46 D N 0.465 120.843 120.400 -0.036 0.000 2.106 46 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 46 D C 1.210 177.475 176.300 -0.059 0.000 0.977 46 D CA 1.063 55.033 54.000 -0.050 0.000 0.844 46 D CB 0.263 41.023 40.800 -0.067 0.000 1.002 46 D HN -0.124 nan 8.370 nan 0.000 0.461 47 K N 0.499 120.838 120.400 -0.103 0.000 2.442 47 K HA 0.014 4.334 4.320 -0.000 0.000 0.198 47 K C 0.257 176.880 176.600 0.038 0.000 1.042 47 K CA 0.234 56.411 56.287 -0.184 0.000 0.958 47 K CB -0.004 32.294 32.500 -0.337 0.000 0.766 47 K HN 0.244 nan 8.250 nan 0.000 0.474 48 R N 0.962 121.502 120.500 0.067 0.000 2.343 48 R HA 0.089 4.429 4.340 -0.000 0.000 0.326 48 R C -0.278 176.119 176.300 0.163 0.000 1.055 48 R CA -0.220 55.953 56.100 0.120 0.000 0.961 48 R CB -0.088 30.248 30.300 0.060 0.000 0.978 48 R HN -0.087 nan 8.270 nan 0.000 0.443 49 F N 2.280 122.292 119.950 0.105 0.000 2.385 49 F HA 0.303 4.830 4.527 -0.000 0.000 0.336 49 F C 0.087 175.959 175.800 0.120 0.000 1.100 49 F CA 0.101 58.184 58.000 0.137 0.000 1.116 49 F CB 1.186 40.340 39.000 0.258 0.000 1.166 49 F HN 0.550 nan 8.300 nan 0.000 0.511 50 S N 2.952 118.510 115.700 -0.236 0.000 2.588 50 S HA 0.968 5.438 4.470 -0.000 0.000 0.269 50 S C -0.672 173.764 174.600 -0.274 0.000 1.157 50 S CA -0.262 57.921 58.200 -0.029 0.000 0.824 50 S CB 1.487 64.683 63.200 -0.007 0.000 1.126 50 S HN 1.428 nan 8.310 nan 0.000 0.464 51 G N -0.123 108.673 108.800 -0.007 0.000 2.336 51 G HA2 0.522 4.482 3.960 -0.000 0.000 0.286 51 G HA3 0.522 4.482 3.960 -0.000 0.000 0.286 51 G C -1.241 173.726 174.900 0.112 0.000 1.269 51 G CA 0.058 45.110 45.100 -0.080 0.000 0.873 51 G HN 1.673 nan 8.290 nan 0.000 0.494 52 S N -0.249 115.488 115.700 0.062 0.000 2.592 52 S HA 0.553 5.023 4.470 -0.000 0.000 0.151 52 S C -0.554 174.099 174.600 0.089 0.000 1.280 52 S CA -0.426 57.892 58.200 0.195 0.000 1.187 52 S CB -0.575 62.706 63.200 0.135 0.000 1.471 52 S HN 0.640 nan 8.310 nan 0.000 0.409 53 L N 2.636 123.868 121.223 0.015 0.000 2.751 53 L HA 0.766 5.106 4.340 -0.000 0.000 0.241 53 L C 0.108 177.066 176.870 0.147 0.000 1.146 53 L CA -0.503 54.222 54.840 -0.190 0.000 0.879 53 L CB 0.534 42.056 42.059 -0.895 0.000 1.687 53 L HN 0.531 nan 8.230 nan 0.000 0.527 54 K N -0.597 119.861 120.400 0.096 0.000 2.562 54 K HA 0.648 4.968 4.320 -0.000 0.000 0.267 54 K C -1.935 174.814 176.600 0.249 0.000 0.938 54 K CA -0.865 55.552 56.287 0.215 0.000 0.840 54 K CB 1.325 33.912 32.500 0.145 0.000 1.390 54 K HN 0.077 nan 8.250 nan 0.000 0.428 55 L N 2.140 123.524 121.223 0.269 0.000 2.360 55 L HA 0.412 4.752 4.340 -0.000 0.000 0.271 55 L C -1.466 175.494 176.870 0.150 0.000 1.057 55 L CA -1.974 53.017 54.840 0.251 0.000 0.803 55 L CB 0.752 42.942 42.059 0.219 0.000 1.207 55 L HN 0.626 nan 8.230 nan 0.000 0.445 56 P HA 0.000 nan 4.420 nan 0.000 0.227 56 P C 0.217 177.552 177.300 0.058 0.000 1.161 56 P CA 0.914 64.061 63.100 0.079 0.000 0.788 56 P CB 0.438 32.176 31.700 0.063 0.000 0.822 57 N N -0.859 117.873 118.700 0.054 0.000 2.236 57 N HA 0.091 4.831 4.740 -0.000 0.000 0.196 57 N C -0.341 175.194 175.510 0.041 0.000 1.114 57 N CA 0.224 53.297 53.050 0.039 0.000 0.859 57 N CB -0.111 38.392 38.487 0.028 0.000 0.982 57 N HN 0.052 nan 8.380 nan 0.000 0.493 58 C N -0.176 119.159 119.300 0.058 0.000 0.177 58 C HA -0.071 4.389 4.460 -0.000 0.000 0.020 58 C C -1.652 173.372 174.990 0.058 0.000 0.172 58 C CA -1.292 57.761 59.018 0.060 0.000 0.519 58 C CB -0.837 26.927 27.740 0.041 0.000 3.210 58 C HN 0.220 nan 8.230 nan 0.000 1.117 59 P HA -0.103 nan 4.420 nan 0.000 0.220 59 P C 1.472 178.794 177.300 0.038 0.000 1.148 59 P CA 2.154 65.288 63.100 0.057 0.000 0.803 59 P CB 0.061 31.798 31.700 0.060 0.000 0.782 60 R N -4.841 115.679 120.500 0.034 0.000 2.252 60 R HA -0.075 4.265 4.340 -0.000 0.000 0.253 60 R C -2.123 174.188 176.300 0.020 0.000 0.643 60 R CA 0.477 56.591 56.100 0.023 0.000 1.646 60 R CB -2.477 27.835 30.300 0.021 0.000 1.298 60 R HN 0.146 nan 8.270 nan 0.000 0.491 61 P HA 0.204 nan 4.420 nan 0.000 0.267 61 P C -0.297 177.005 177.300 0.004 0.000 1.200 61 P CA 0.644 63.754 63.100 0.016 0.000 0.772 61 P CB 0.450 32.164 31.700 0.023 0.000 0.855 62 N N 0.469 119.162 118.700 -0.013 0.000 3.174 62 N HA 0.187 4.927 4.740 -0.000 0.000 0.286 62 N C -0.105 175.371 175.510 -0.056 0.000 1.151 62 N CA -0.205 52.825 53.050 -0.034 0.000 1.386 62 N CB -0.177 38.290 38.487 -0.035 0.000 0.951 62 N HN 0.166 nan 8.380 nan 0.000 1.170 63 M N 0.157 119.724 119.600 -0.055 0.000 7.319 63 M HA -0.216 4.264 4.480 -0.000 0.000 0.305 63 M C -0.437 175.805 176.300 -0.096 0.000 0.480 63 M CA 1.354 56.605 55.300 -0.081 0.000 1.311 63 M CB -2.034 30.500 32.600 -0.111 0.000 0.421 63 M HN 0.193 nan 8.290 nan 0.000 0.673 64 S N 2.580 118.195 115.700 -0.142 0.000 2.416 64 S HA 0.662 5.132 4.470 -0.000 0.000 0.287 64 S C 0.127 174.678 174.600 -0.081 0.000 1.139 64 S CA -0.471 57.655 58.200 -0.123 0.000 1.058 64 S CB -0.148 62.862 63.200 -0.317 0.000 0.967 64 S HN 0.303 nan 8.310 nan 0.000 0.495 65 I N 2.433 122.960 120.570 -0.071 0.000 2.437 65 I HA 0.401 4.571 4.170 -0.000 0.000 0.298 65 I C -0.227 175.805 176.117 -0.142 0.000 0.984 65 I CA -0.615 60.592 61.300 -0.154 0.000 1.214 65 I CB 1.289 39.230 38.000 -0.098 0.000 1.365 65 I HN 0.461 nan 8.210 nan 0.000 0.469 66 C N 6.187 125.300 119.300 -0.311 0.000 2.456 66 C HA 0.635 5.095 4.460 -0.000 0.000 0.325 66 C C -0.016 174.957 174.990 -0.028 0.000 1.217 66 C CA -0.557 58.356 59.018 -0.174 0.000 1.687 66 C CB 1.308 28.928 27.740 -0.199 0.000 2.270 66 C HN 0.458 nan 8.230 nan 0.000 0.499 67 I N 2.299 122.900 120.570 0.051 0.000 2.648 67 I HA 0.575 4.745 4.170 -0.000 0.000 0.304 67 I C -0.601 175.647 176.117 0.218 0.000 1.009 67 I CA -0.632 60.738 61.300 0.117 0.000 1.114 67 I CB 1.465 39.515 38.000 0.083 0.000 1.293 67 I HN 0.514 nan 8.210 nan 0.000 0.449 68 F N 3.064 123.033 119.950 0.032 0.000 2.617 68 F HA 0.775 5.302 4.527 -0.000 0.000 0.325 68 F C -0.345 175.469 175.800 0.023 0.000 1.179 68 F CA -0.858 57.152 58.000 0.017 0.000 0.965 68 F CB 1.402 40.405 39.000 0.004 0.000 1.232 68 F HN 0.587 nan 8.300 nan 0.000 0.461 69 G N 4.559 113.364 108.800 0.010 0.000 2.451 69 G HA2 0.426 4.386 3.960 -0.000 0.000 0.292 69 G HA3 0.426 4.386 3.960 -0.000 0.000 0.292 69 G C -2.278 172.598 174.900 -0.039 0.000 1.427 69 G CA -0.845 44.173 45.100 -0.137 0.000 0.792 69 G HN 0.437 nan 8.290 nan 0.000 0.498 70 D N -0.603 119.762 120.400 -0.059 0.000 2.493 70 D HA 0.769 5.409 4.640 -0.000 0.000 0.239 70 D C 0.980 177.267 176.300 -0.022 0.000 1.049 70 D CA 0.827 54.795 54.000 -0.053 0.000 1.008 70 D CB 2.144 42.878 40.800 -0.111 0.000 1.398 70 D HN 1.376 nan 8.370 nan 0.000 0.513 71 A N 0.044 122.799 122.820 -0.109 0.000 5.277 71 A HA -0.337 3.983 4.320 -0.000 0.000 0.304 71 A C 0.987 178.456 177.584 -0.192 0.000 1.976 71 A CA 1.538 53.411 52.037 -0.274 0.000 0.715 71 A CB -1.940 16.824 19.000 -0.392 0.000 1.275 71 A HN 0.567 nan 8.150 nan 0.000 0.367 72 F N 0.549 120.628 119.950 0.215 0.000 2.748 72 F HA 0.125 4.652 4.527 -0.000 0.000 0.299 72 F C 1.904 177.667 175.800 -0.062 0.000 1.154 72 F CA 1.140 59.154 58.000 0.023 0.000 1.446 72 F CB -0.185 38.766 39.000 -0.081 0.000 1.112 72 F HN 0.641 nan 8.300 nan 0.000 0.584 73 D N 0.261 120.749 120.400 0.147 0.000 2.149 73 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 73 D C 2.163 178.510 176.300 0.079 0.000 0.972 73 D CA 0.914 54.963 54.000 0.082 0.000 0.835 73 D CB 0.145 41.038 40.800 0.155 0.000 0.966 73 D HN 0.022 nan 8.370 nan 0.000 0.476 74 V N 0.797 120.758 119.914 0.077 0.000 2.427 74 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 74 V C 1.790 177.921 176.094 0.062 0.000 1.051 74 V CA 1.673 64.008 62.300 0.060 0.000 1.048 74 V CB -0.460 31.387 31.823 0.039 0.000 0.666 74 V HN 0.256 nan 8.190 nan 0.000 0.456 75 D N -0.169 120.279 120.400 0.080 0.000 2.117 75 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 75 D C 2.390 178.735 176.300 0.074 0.000 0.982 75 D CA 0.916 54.970 54.000 0.091 0.000 0.828 75 D CB -0.181 40.714 40.800 0.158 0.000 0.967 75 D HN 0.223 nan 8.370 nan 0.000 0.464 76 R N 0.722 121.266 120.500 0.072 0.000 2.090 76 R HA 0.018 4.358 4.340 -0.000 0.000 0.228 76 R C 2.146 178.483 176.300 0.061 0.000 1.110 76 R CA 0.821 56.953 56.100 0.053 0.000 0.973 76 R CB -0.368 29.953 30.300 0.035 0.000 0.869 76 R HN 0.091 nan 8.270 nan 0.000 0.440 77 A N 1.511 124.368 122.820 0.062 0.000 1.858 77 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 77 A C 1.891 179.512 177.584 0.061 0.000 1.190 77 A CA 1.505 53.581 52.037 0.063 0.000 0.617 77 A CB -0.254 18.782 19.000 0.061 0.000 0.827 77 A HN 0.243 nan 8.150 nan 0.000 0.443 78 K N -0.252 120.179 120.400 0.052 0.000 2.459 78 K HA 0.066 4.386 4.320 -0.000 0.000 0.193 78 K C 1.900 178.525 176.600 0.041 0.000 1.030 78 K CA 0.749 57.063 56.287 0.045 0.000 1.026 78 K CB 0.038 32.560 32.500 0.038 0.000 0.809 78 K HN 0.399 nan 8.250 nan 0.000 0.504 79 S N 0.376 116.101 115.700 0.041 0.000 2.436 79 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 79 S C 1.933 176.553 174.600 0.033 0.000 1.014 79 S CA 0.520 58.734 58.200 0.024 0.000 0.950 79 S CB -0.101 63.106 63.200 0.012 0.000 0.784 79 S HN 0.404 nan 8.310 nan 0.000 0.504 80 C N 0.078 119.430 119.300 0.088 0.000 2.476 80 C HA 0.421 4.881 4.460 -0.000 0.000 0.278 80 C C 2.186 177.253 174.990 0.128 0.000 1.274 80 C CA 0.432 59.556 59.018 0.176 0.000 1.713 80 C CB -0.987 26.887 27.740 0.223 0.000 2.039 80 C HN 0.766 nan 8.230 nan 0.000 0.484 81 G N -1.087 107.762 108.800 0.082 0.000 2.321 81 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.174 81 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.174 81 G C -0.202 174.726 174.900 0.048 0.000 1.008 81 G CA 0.097 45.233 45.100 0.059 0.000 0.739 81 G HN 0.309 nan 8.290 nan 0.000 0.502 82 V N 0.923 120.867 119.914 0.049 0.000 2.472 82 V HA 0.580 4.700 4.120 -0.000 0.000 0.290 82 V C 0.259 176.374 176.094 0.036 0.000 1.037 82 V CA -0.634 61.688 62.300 0.036 0.000 0.908 82 V CB 1.779 33.619 31.823 0.027 0.000 0.985 82 V HN 0.294 nan 8.190 nan 0.000 0.454 83 D N 2.170 122.587 120.400 0.029 0.000 2.329 83 D HA 0.649 5.289 4.640 -0.000 0.000 0.246 83 D C -0.135 176.183 176.300 0.029 0.000 1.111 83 D CA 0.201 54.217 54.000 0.028 0.000 0.941 83 D CB 1.403 42.216 40.800 0.021 0.000 1.169 83 D HN 0.893 nan 8.370 nan 0.000 0.441 84 A N 1.946 124.789 122.820 0.039 0.000 2.414 84 A HA 0.637 4.957 4.320 -0.000 0.000 0.306 84 A C -1.008 176.614 177.584 0.065 0.000 1.054 84 A CA -0.722 51.354 52.037 0.065 0.000 0.724 84 A CB 1.198 20.247 19.000 0.080 0.000 1.267 84 A HN 0.553 nan 8.150 nan 0.000 0.418 85 M N 1.292 120.950 119.600 0.096 0.000 2.342 85 M HA 0.497 4.977 4.480 -0.000 0.000 0.332 85 M C 0.627 177.059 176.300 0.221 0.000 1.166 85 M CA 0.453 55.802 55.300 0.082 0.000 1.086 85 M CB 1.629 34.196 32.600 -0.054 0.000 1.541 85 M HN 0.684 nan 8.290 nan 0.000 0.462 86 S N 0.166 115.964 115.700 0.162 0.000 2.713 86 S HA 0.450 4.920 4.470 -0.000 0.000 0.296 86 S C 1.208 175.973 174.600 0.274 0.000 1.114 86 S CA -0.941 57.384 58.200 0.208 0.000 0.997 86 S CB 1.028 64.282 63.200 0.091 0.000 1.249 86 S HN 0.530 nan 8.310 nan 0.000 0.534 87 V N 1.379 121.429 119.914 0.226 0.000 2.343 87 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 87 V C 1.950 178.093 176.094 0.083 0.000 1.051 87 V CA 2.268 64.693 62.300 0.208 0.000 1.036 87 V CB -0.747 31.148 31.823 0.120 0.000 0.654 87 V HN 0.839 nan 8.190 nan 0.000 0.451 88 D N -0.123 120.303 120.400 0.043 0.000 2.183 88 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 88 D C 1.798 178.085 176.300 -0.021 0.000 0.969 88 D CA 1.028 55.032 54.000 0.007 0.000 0.842 88 D CB -0.041 40.762 40.800 0.005 0.000 0.957 88 D HN 0.439 nan 8.370 nan 0.000 0.484 89 D N 0.169 120.553 120.400 -0.026 0.000 2.277 89 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 89 D C 2.052 178.271 176.300 -0.135 0.000 0.962 89 D CA 0.060 54.022 54.000 -0.063 0.000 0.865 89 D CB 0.139 40.913 40.800 -0.044 0.000 0.939 89 D HN 0.256 nan 8.370 nan 0.000 0.510 90 L N 1.635 122.737 121.223 -0.202 0.000 2.056 90 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 90 L C 1.803 178.554 176.870 -0.197 0.000 1.078 90 L CA 1.645 56.278 54.840 -0.344 0.000 0.749 90 L CB -0.300 41.443 42.059 -0.527 0.000 0.901 90 L HN -0.088 nan 8.230 nan 0.000 0.433 91 K N -0.297 120.036 120.400 -0.111 0.000 2.211 91 K HA -0.208 4.112 4.320 -0.000 0.000 0.203 91 K C 1.989 178.549 176.600 -0.066 0.000 1.050 91 K CA 1.134 57.379 56.287 -0.070 0.000 0.945 91 K CB 0.010 32.487 32.500 -0.038 0.000 0.732 91 K HN 0.162 nan 8.250 nan 0.000 0.451 92 K N 0.473 120.830 120.400 -0.072 0.000 2.228 92 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 92 K C 1.540 178.104 176.600 -0.059 0.000 1.051 92 K CA 0.481 56.734 56.287 -0.056 0.000 0.960 92 K CB 0.228 32.697 32.500 -0.052 0.000 0.743 92 K HN -0.062 nan 8.250 nan 0.000 0.458 93 L N 0.326 121.500 121.223 -0.082 0.000 2.162 93 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 93 L C 1.871 178.705 176.870 -0.061 0.000 1.086 93 L CA 1.304 56.099 54.840 -0.076 0.000 0.778 93 L CB -0.597 41.399 42.059 -0.105 0.000 0.928 93 L HN 0.177 nan 8.230 nan 0.000 0.446 94 N N 0.484 119.143 118.700 -0.069 0.000 2.309 94 N HA -0.202 4.538 4.740 -0.000 0.000 0.182 94 N C 1.567 177.055 175.510 -0.036 0.000 1.018 94 N CA 0.801 53.819 53.050 -0.054 0.000 0.876 94 N CB 0.028 38.479 38.487 -0.060 0.000 0.972 94 N HN 0.406 nan 8.380 nan 0.000 0.434 95 K N -0.708 119.672 120.400 -0.034 0.000 2.525 95 K HA 0.025 4.345 4.320 -0.000 0.000 0.192 95 K C -0.237 176.351 176.600 -0.019 0.000 1.029 95 K CA 0.227 56.500 56.287 -0.024 0.000 1.029 95 K CB -0.370 32.116 32.500 -0.022 0.000 0.814 95 K HN 0.398 nan 8.250 nan 0.000 0.503 96 N N -1.181 117.507 118.700 -0.019 0.000 2.831 96 N HA 0.140 4.880 4.740 -0.000 0.000 0.276 96 N C -0.129 175.374 175.510 -0.011 0.000 1.416 96 N CA -1.238 51.804 53.050 -0.013 0.000 0.799 96 N CB 1.326 39.806 38.487 -0.011 0.000 1.554 96 N HN -0.104 nan 8.380 nan 0.000 0.541 97 K N 0.115 120.512 120.400 -0.006 0.000 2.029 97 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 97 K C 1.619 178.220 176.600 0.001 0.000 1.042 97 K CA 0.823 57.108 56.287 -0.002 0.000 0.949 97 K CB -0.141 32.359 32.500 0.000 0.000 0.740 97 K HN 0.530 nan 8.250 nan 0.000 0.442 98 K N 0.675 121.078 120.400 0.005 0.000 2.031 98 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 98 K C 2.175 178.786 176.600 0.019 0.000 1.049 98 K CA 1.070 57.364 56.287 0.013 0.000 0.939 98 K CB -0.026 32.483 32.500 0.014 0.000 0.717 98 K HN 0.139 nan 8.250 nan 0.000 0.438 99 L N 0.811 122.040 121.223 0.010 0.000 2.201 99 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 99 L C 2.423 179.295 176.870 0.004 0.000 1.105 99 L CA 0.720 55.566 54.840 0.011 0.000 0.775 99 L CB -0.190 41.861 42.059 -0.013 0.000 0.913 99 L HN 0.299 nan 8.230 nan 0.000 0.440 100 I N -0.820 119.745 120.570 -0.008 0.000 2.852 100 I HA -0.136 4.034 4.170 -0.000 0.000 0.264 100 I C 2.347 178.469 176.117 0.008 0.000 1.179 100 I CA 0.705 61.994 61.300 -0.017 0.000 1.480 100 I CB 0.049 38.027 38.000 -0.035 0.000 1.111 100 I HN 0.095 nan 8.210 nan 0.000 0.441 101 K N 0.879 121.291 120.400 0.020 0.000 2.228 101 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 101 K C 1.902 178.538 176.600 0.060 0.000 1.051 101 K CA 0.822 57.128 56.287 0.032 0.000 0.960 101 K CB -0.065 32.449 32.500 0.023 0.000 0.743 101 K HN 0.224 nan 8.250 nan 0.000 0.458 102 K N 0.830 121.276 120.400 0.077 0.000 2.432 102 K HA -0.021 4.299 4.320 -0.000 0.000 0.196 102 K C 1.719 178.459 176.600 0.234 0.000 1.038 102 K CA 0.233 56.595 56.287 0.126 0.000 0.986 102 K CB 0.057 32.630 32.500 0.122 0.000 0.782 102 K HN -0.108 nan 8.250 nan 0.000 0.485 103 L N 0.298 121.633 121.223 0.187 0.000 2.395 103 L HA 0.035 4.375 4.340 -0.000 0.000 0.218 103 L C 1.441 178.484 176.870 0.288 0.000 1.130 103 L CA 1.329 56.320 54.840 0.252 0.000 0.826 103 L CB -0.020 42.085 42.059 0.076 0.000 0.941 103 L HN 0.068 nan 8.230 nan 0.000 0.451 104 S N -1.336 114.466 115.700 0.169 0.000 2.470 104 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 104 S C 1.656 176.337 174.600 0.134 0.000 1.006 104 S CA 0.343 58.624 58.200 0.135 0.000 0.934 104 S CB 0.084 63.328 63.200 0.073 0.000 0.778 104 S HN 0.393 nan 8.310 nan 0.000 0.517 105 K N 1.627 122.103 120.400 0.126 0.000 1.993 105 K HA 0.055 4.375 4.320 -0.000 0.000 0.220 105 K C 1.979 178.593 176.600 0.023 0.000 1.028 105 K CA 0.923 57.245 56.287 0.058 0.000 0.994 105 K CB -0.142 32.375 32.500 0.028 0.000 0.788 105 K HN 0.021 nan 8.250 nan 0.000 0.445 106 K N -0.038 120.322 120.400 -0.067 0.000 2.354 106 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 106 K C -0.414 175.989 176.600 -0.329 0.000 1.038 106 K CA 0.018 56.166 56.287 -0.232 0.000 1.052 106 K CB 0.446 32.740 32.500 -0.344 0.000 0.861 106 K HN 0.127 nan 8.250 nan 0.000 0.535 107 Y N 1.463 121.755 120.300 -0.013 0.000 2.452 107 Y HA 0.130 4.680 4.550 -0.000 0.000 0.348 107 Y C 0.856 176.731 175.900 -0.041 0.000 0.985 107 Y CA -0.528 57.512 58.100 -0.100 0.000 1.214 107 Y CB 0.794 39.217 38.460 -0.062 0.000 1.136 107 Y HN 0.050 nan 8.280 nan 0.000 0.523 108 N N 1.945 120.620 118.700 -0.042 0.000 2.684 108 N HA 0.172 4.912 4.740 -0.000 0.000 0.220 108 N C 0.240 175.778 175.510 0.047 0.000 1.037 108 N CA 0.250 53.335 53.050 0.058 0.000 0.975 108 N CB -0.129 38.360 38.487 0.003 0.000 1.426 108 N HN 0.503 nan 8.380 nan 0.000 0.450 109 A N 0.687 123.433 122.820 -0.124 0.000 2.327 109 A HA 0.652 4.972 4.320 -0.000 0.000 0.283 109 A C -1.047 176.335 177.584 -0.337 0.000 1.127 109 A CA -0.040 51.949 52.037 -0.080 0.000 0.810 109 A CB 0.032 18.996 19.000 -0.059 0.000 1.066 109 A HN 0.151 nan 8.150 nan 0.000 0.492 110 F N 0.350 120.319 119.950 0.031 0.000 2.601 110 F HA 0.596 5.123 4.527 0.000 0.000 0.309 110 F C -0.155 175.647 175.800 0.004 0.000 1.089 110 F CA -0.330 57.676 58.000 0.009 0.000 0.940 110 F CB 2.128 41.107 39.000 -0.035 0.000 1.273 110 F HN 0.363 nan 8.300 nan 0.000 0.450 111 I N 2.183 122.866 120.570 0.189 0.000 2.509 111 I HA 0.769 4.939 4.170 -0.000 0.000 0.293 111 I C -0.882 175.320 176.117 0.141 0.000 1.020 111 I CA -0.824 60.549 61.300 0.122 0.000 1.088 111 I CB 2.017 40.063 38.000 0.077 0.000 1.267 111 I HN 0.680 nan 8.210 nan 0.000 0.430 112 A N 4.140 127.003 122.820 0.072 0.000 2.393 112 A HA 0.683 5.003 4.320 -0.000 0.000 0.306 112 A C -0.589 176.969 177.584 -0.043 0.000 1.050 112 A CA -0.442 51.608 52.037 0.021 0.000 0.724 112 A CB 1.921 20.925 19.000 0.007 0.000 1.248 112 A HN 0.587 nan 8.150 nan 0.000 0.424 113 S N -0.051 115.580 115.700 -0.115 0.000 2.645 113 S HA 0.196 4.666 4.470 -0.000 0.000 0.266 113 S C 1.328 175.874 174.600 -0.089 0.000 1.258 113 S CA 0.255 58.421 58.200 -0.057 0.000 0.990 113 S CB 0.852 64.046 63.200 -0.009 0.000 0.967 113 S HN 0.845 nan 8.310 nan 0.000 0.556 114 E N 0.675 120.863 120.200 -0.021 0.000 2.082 114 E HA -0.198 4.152 4.350 -0.000 0.000 0.215 114 E C 1.544 178.106 176.600 -0.063 0.000 1.048 114 E CA 2.339 58.727 56.400 -0.020 0.000 0.869 114 E CB -0.248 29.462 29.700 0.015 0.000 0.773 114 E HN 0.532 nan 8.360 nan 0.000 0.466 115 V N 0.950 120.799 119.914 -0.109 0.000 3.041 115 V HA -0.140 3.980 4.120 -0.000 0.000 0.260 115 V C 1.965 177.971 176.094 -0.147 0.000 1.105 115 V CA 0.701 62.933 62.300 -0.114 0.000 1.125 115 V CB -0.056 31.688 31.823 -0.132 0.000 0.730 115 V HN 0.343 nan 8.190 nan 0.000 0.479 116 L N -0.609 120.461 121.223 -0.256 0.000 2.477 116 L HA 0.196 4.536 4.340 -0.000 0.000 0.220 116 L C 2.142 178.872 176.870 -0.234 0.000 1.106 116 L CA 1.255 55.832 54.840 -0.438 0.000 0.851 116 L CB -0.674 40.710 42.059 -1.125 0.000 0.994 116 L HN 0.316 nan 8.230 nan 0.000 0.462 117 I N 0.778 121.278 120.570 -0.117 0.000 2.226 117 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 117 I C 2.307 178.464 176.117 0.067 0.000 1.100 117 I CA 1.253 62.544 61.300 -0.015 0.000 1.374 117 I CB -0.369 37.643 38.000 0.019 0.000 1.057 117 I HN 0.328 nan 8.210 nan 0.000 0.413 118 K N 1.275 121.706 120.400 0.051 0.000 2.504 118 K HA -0.149 4.171 4.320 -0.000 0.000 0.195 118 K C 1.886 178.536 176.600 0.083 0.000 1.036 118 K CA 0.875 57.206 56.287 0.074 0.000 0.984 118 K CB -0.126 32.398 32.500 0.040 0.000 0.788 118 K HN 0.432 nan 8.250 nan 0.000 0.488 119 Q N 1.185 121.044 119.800 0.098 0.000 2.204 119 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 119 Q C 1.935 178.031 176.000 0.160 0.000 0.946 119 Q CA 0.539 56.424 55.803 0.136 0.000 0.859 119 Q CB 0.180 29.039 28.738 0.201 0.000 0.946 119 Q HN 0.208 nan 8.270 nan 0.000 0.474 120 V N 2.678 122.708 119.914 0.192 0.000 2.220 120 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 120 V C -0.957 175.219 176.094 0.138 0.000 1.056 120 V CA 2.313 64.684 62.300 0.119 0.000 1.016 120 V CB -1.655 30.149 31.823 -0.032 0.000 0.639 120 V HN 0.459 nan 8.190 nan 0.000 0.446 121 P HA 0.014 nan 4.420 nan 0.000 0.253 121 P C 0.807 178.165 177.300 0.097 0.000 1.281 121 P CA 0.741 63.969 63.100 0.214 0.000 0.792 121 P CB 0.131 31.955 31.700 0.206 0.000 1.193 122 R N -1.036 119.508 120.500 0.073 0.000 2.123 122 R HA 0.219 4.559 4.340 -0.000 0.000 0.209 122 R C 1.998 178.312 176.300 0.023 0.000 1.078 122 R CA 0.869 56.994 56.100 0.041 0.000 1.028 122 R CB -0.881 29.443 30.300 0.039 0.000 0.939 122 R HN 0.140 nan 8.270 nan 0.000 0.463 123 L N -0.767 120.466 121.223 0.015 0.000 2.276 123 L HA 0.204 4.544 4.340 -0.000 0.000 0.194 123 L C -0.105 176.753 176.870 -0.021 0.000 1.099 123 L CA 0.542 55.375 54.840 -0.012 0.000 0.800 123 L CB -0.370 41.666 42.059 -0.037 0.000 0.994 123 L HN -0.044 nan 8.230 nan 0.000 0.475 124 L N 0.478 121.681 121.223 -0.034 0.000 2.312 124 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 124 L C 0.709 177.591 176.870 0.020 0.000 1.091 124 L CA 0.596 55.407 54.840 -0.050 0.000 0.846 124 L CB 0.156 42.133 42.059 -0.135 0.000 1.219 124 L HN 0.290 nan 8.230 nan 0.000 0.439 125 G N 2.792 111.605 108.800 0.021 0.000 4.315 125 G HA2 0.023 3.983 3.960 -0.000 0.000 0.190 125 G HA3 0.023 3.983 3.960 -0.000 0.000 0.190 125 G C -1.647 173.262 174.900 0.015 0.000 1.222 125 G CA 0.133 45.259 45.100 0.044 0.000 1.019 125 G HN 0.385 nan 8.290 nan 0.000 0.362 126 P HA 0.115 nan 4.420 nan 0.000 0.233 126 P C 1.312 178.612 177.300 0.001 0.000 1.167 126 P CA 1.016 64.116 63.100 0.000 0.000 0.770 126 P CB 0.279 31.978 31.700 -0.002 0.000 0.837 127 Q N -1.061 118.739 119.800 0.001 0.000 2.302 127 Q HA 0.124 4.464 4.340 -0.000 0.000 0.202 127 Q C 0.806 176.811 176.000 0.009 0.000 0.936 127 Q CA 0.658 56.463 55.803 0.003 0.000 0.886 127 Q CB -0.331 28.405 28.738 -0.003 0.000 0.986 127 Q HN 0.239 nan 8.270 nan 0.000 0.487 128 L N 0.957 122.186 121.223 0.010 0.000 2.648 128 L HA 0.251 4.591 4.340 -0.000 0.000 0.238 128 L C 0.893 177.775 176.870 0.019 0.000 1.316 128 L CA -0.216 54.636 54.840 0.020 0.000 1.241 128 L CB 0.191 42.265 42.059 0.025 0.000 1.499 128 L HN 0.112 nan 8.230 nan 0.000 0.411 129 S N 0.990 116.698 115.700 0.014 0.000 2.440 129 S HA 0.115 4.585 4.470 -0.000 0.000 0.194 129 S C 0.856 175.463 174.600 0.012 0.000 0.952 129 S CA 0.044 58.248 58.200 0.007 0.000 0.898 129 S CB 0.356 63.558 63.200 0.005 0.000 0.875 129 S HN 0.551 nan 8.310 nan 0.000 0.581 130 K N 0.464 120.873 120.400 0.014 0.000 2.154 130 K HA 0.651 4.971 4.320 -0.000 0.000 0.264 130 K C 0.720 177.336 176.600 0.026 0.000 1.008 130 K CA 0.169 56.466 56.287 0.017 0.000 0.937 130 K CB 1.149 33.657 32.500 0.013 0.000 1.002 130 K HN 0.529 nan 8.250 nan 0.000 0.469 131 A N 2.037 124.874 122.820 0.029 0.000 1.282 131 A HA -0.211 4.109 4.320 -0.000 0.000 0.222 131 A C 1.334 178.950 177.584 0.053 0.000 0.460 131 A CA 1.825 53.887 52.037 0.043 0.000 1.096 131 A CB -2.681 16.351 19.000 0.053 0.000 1.470 131 A HN 2.234 nan 8.150 nan 0.000 0.723 132 G N -1.008 107.825 108.800 0.054 0.000 2.225 132 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.264 132 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.264 132 G C -0.178 174.778 174.900 0.092 0.000 1.060 132 G CA 1.381 46.515 45.100 0.057 0.000 0.833 132 G HN 1.256 nan 8.290 nan 0.000 0.498 133 K N -1.017 119.445 120.400 0.105 0.000 2.202 133 K HA 0.806 5.126 4.320 -0.000 0.000 0.264 133 K C -0.206 176.460 176.600 0.111 0.000 1.010 133 K CA -0.262 56.110 56.287 0.142 0.000 0.940 133 K CB 0.673 33.315 32.500 0.235 0.000 0.983 133 K HN 0.327 nan 8.250 nan 0.000 0.475 134 F N 1.806 121.726 119.950 -0.050 0.000 2.665 134 F HA 0.357 4.884 4.527 0.000 0.000 0.308 134 F C -2.403 173.413 175.800 0.027 0.000 1.112 134 F CA -1.814 56.129 58.000 -0.096 0.000 0.972 134 F CB 1.785 40.767 39.000 -0.030 0.000 1.295 134 F HN 0.456 nan 8.300 nan 0.000 0.440 135 P HA 0.245 nan 4.420 nan 0.000 0.274 135 P C -0.803 176.529 177.300 0.053 0.000 1.246 135 P CA -0.214 62.833 63.100 -0.089 0.000 0.795 135 P CB 0.915 32.510 31.700 -0.175 0.000 1.006 136 T N -2.729 111.885 114.554 0.101 0.000 2.881 136 T HA 0.420 4.770 4.350 -0.000 0.000 0.278 136 T C -2.480 172.276 174.700 0.093 0.000 0.982 136 T CA -2.207 59.965 62.100 0.120 0.000 0.989 136 T CB -0.157 68.774 68.868 0.105 0.000 1.058 136 T HN 0.142 nan 8.240 nan 0.000 0.529 137 P HA 0.376 nan 4.420 nan 0.000 0.268 137 P C -1.155 176.177 177.300 0.054 0.000 1.282 137 P CA -0.226 62.917 63.100 0.072 0.000 0.880 137 P CB 0.145 31.886 31.700 0.070 0.000 0.971 138 V N 3.150 123.091 119.914 0.044 0.000 2.540 138 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 138 V C 0.686 176.802 176.094 0.037 0.000 1.035 138 V CA -0.480 61.843 62.300 0.039 0.000 0.873 138 V CB 1.908 33.754 31.823 0.039 0.000 0.992 138 V HN 0.491 nan 8.190 nan 0.000 0.428 139 S N 2.453 118.179 115.700 0.044 0.000 2.566 139 S HA 0.316 4.786 4.470 -0.000 0.000 0.277 139 S C 0.865 175.524 174.600 0.097 0.000 1.150 139 S CA 0.095 58.331 58.200 0.061 0.000 1.032 139 S CB 0.694 63.928 63.200 0.058 0.000 1.157 139 S HN 0.803 nan 8.310 nan 0.000 0.507 140 H N 0.655 119.733 119.070 0.012 0.000 2.582 140 H HA 0.262 4.818 4.556 -0.000 0.000 0.269 140 H C 1.801 177.159 175.328 0.049 0.000 0.962 140 H CA 1.304 57.371 56.048 0.031 0.000 1.230 140 H CB -0.139 29.645 29.762 0.038 0.000 1.445 140 H HN 0.711 nan 8.280 nan 0.000 0.528 141 N N -0.382 118.339 118.700 0.035 0.000 2.422 141 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 141 N C -0.502 174.991 175.510 -0.028 0.000 1.080 141 N CA 0.144 53.184 53.050 -0.016 0.000 0.893 141 N CB 0.308 38.806 38.487 0.020 0.000 0.973 141 N HN 0.138 nan 8.380 nan 0.000 0.456 142 D N 1.644 122.038 120.400 -0.010 0.000 2.362 142 D HA 0.064 4.704 4.640 -0.000 0.000 0.242 142 D C -0.532 175.763 176.300 -0.007 0.000 1.132 142 D CA 0.192 54.192 54.000 0.001 0.000 0.907 142 D CB 1.153 41.963 40.800 0.017 0.000 1.195 142 D HN 0.133 nan 8.370 nan 0.000 0.429 143 D N 1.528 121.934 120.400 0.011 0.000 2.249 143 D HA 0.052 4.692 4.640 -0.000 0.000 0.246 143 D C 0.683 177.014 176.300 0.051 0.000 1.114 143 D CA -0.536 53.482 54.000 0.029 0.000 0.854 143 D CB 1.295 42.121 40.800 0.043 0.000 1.132 143 D HN 0.055 nan 8.370 nan 0.000 0.461 144 L N 4.372 125.634 121.223 0.065 0.000 2.418 144 L HA -0.052 4.288 4.340 -0.000 0.000 0.218 144 L C 1.781 178.703 176.870 0.087 0.000 1.125 144 L CA 0.706 55.585 54.840 0.065 0.000 0.835 144 L CB -0.762 41.335 42.059 0.064 0.000 0.953 144 L HN 0.574 nan 8.230 nan 0.000 0.454 145 Y N 0.012 120.314 120.300 0.003 0.000 2.337 145 Y HA 0.023 4.573 4.550 0.000 0.000 0.293 145 Y C 2.242 178.146 175.900 0.007 0.000 1.123 145 Y CA 1.290 59.393 58.100 0.005 0.000 1.201 145 Y CB -0.152 38.309 38.460 0.002 0.000 1.011 145 Y HN 0.114 nan 8.280 nan 0.000 0.545 146 G N -1.003 107.850 108.800 0.088 0.000 2.920 146 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.208 146 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.208 146 G C 1.391 176.284 174.900 -0.012 0.000 1.159 146 G CA 0.185 45.301 45.100 0.027 0.000 0.784 146 G HN 0.132 nan 8.290 nan 0.000 0.535 147 K N -0.063 120.328 120.400 -0.016 0.000 2.358 147 K HA 0.311 4.631 4.320 -0.000 0.000 0.197 147 K C 2.056 178.636 176.600 -0.034 0.000 1.025 147 K CA -0.051 56.231 56.287 -0.008 0.000 1.104 147 K CB 0.319 32.828 32.500 0.015 0.000 0.855 147 K HN 0.115 nan 8.250 nan 0.000 0.531 148 V N -0.423 119.434 119.914 -0.096 0.000 2.453 148 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 148 V C 2.024 178.068 176.094 -0.083 0.000 1.048 148 V CA 2.082 64.311 62.300 -0.119 0.000 1.049 148 V CB -0.289 31.392 31.823 -0.236 0.000 0.672 148 V HN 0.385 nan 8.190 nan 0.000 0.457 149 T N -1.034 113.473 114.554 -0.078 0.000 3.055 149 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 149 T C 1.541 176.238 174.700 -0.005 0.000 1.111 149 T CA 1.422 63.499 62.100 -0.039 0.000 1.118 149 T CB -0.256 68.590 68.868 -0.036 0.000 0.909 149 T HN 0.590 nan 8.240 nan 0.000 0.501 150 D N 0.209 120.610 120.400 0.001 0.000 2.213 150 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 150 D C 2.066 178.390 176.300 0.040 0.000 0.961 150 D CA 1.183 55.199 54.000 0.026 0.000 0.853 150 D CB 0.081 40.898 40.800 0.029 0.000 0.967 150 D HN 0.389 nan 8.370 nan 0.000 0.496 151 V N -1.927 118.005 119.914 0.029 0.000 3.306 151 V HA 0.124 4.244 4.120 -0.000 0.000 0.264 151 V C 2.041 178.159 176.094 0.040 0.000 1.149 151 V CA 0.590 62.917 62.300 0.044 0.000 1.143 151 V CB -0.461 31.383 31.823 0.035 0.000 0.767 151 V HN 0.042 nan 8.190 nan 0.000 0.476 152 R N 0.548 121.062 120.500 0.023 0.000 2.073 152 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 152 R C 2.682 179.011 176.300 0.048 0.000 1.120 152 R CA 1.510 57.626 56.100 0.027 0.000 0.967 152 R CB -0.471 29.836 30.300 0.013 0.000 0.862 152 R HN 0.573 nan 8.270 nan 0.000 0.436 153 S N 0.126 115.859 115.700 0.055 0.000 2.336 153 S HA -0.033 4.437 4.470 -0.000 0.000 0.216 153 S C 0.579 175.240 174.600 0.102 0.000 1.032 153 S CA 0.875 59.120 58.200 0.075 0.000 0.973 153 S CB 0.070 63.309 63.200 0.065 0.000 0.888 153 S HN 0.220 nan 8.310 nan 0.000 0.455 154 T N 2.852 117.467 114.554 0.101 0.000 2.738 154 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 154 T C -0.448 174.334 174.700 0.135 0.000 0.913 154 T CA -0.027 62.150 62.100 0.128 0.000 1.103 154 T CB 0.522 69.461 68.868 0.118 0.000 0.880 154 T HN 0.222 nan 8.240 nan 0.000 0.526 155 I N 2.833 123.497 120.570 0.157 0.000 2.982 155 I HA 0.528 4.698 4.170 -0.000 0.000 0.312 155 I C -0.404 175.781 176.117 0.113 0.000 1.041 155 I CA -1.365 59.989 61.300 0.090 0.000 1.053 155 I CB 1.574 39.575 38.000 0.003 0.000 1.248 155 I HN 0.345 nan 8.210 nan 0.000 0.471 156 K N 3.594 124.014 120.400 0.033 0.000 2.154 156 K HA 0.486 4.806 4.320 -0.000 0.000 0.264 156 K C -1.500 175.069 176.600 -0.052 0.000 1.008 156 K CA 0.408 56.743 56.287 0.081 0.000 0.937 156 K CB 0.420 32.960 32.500 0.066 0.000 1.002 156 K HN 0.284 nan 8.250 nan 0.000 0.469 157 F N 1.623 121.660 119.950 0.146 0.000 2.612 157 F HA 0.254 4.781 4.527 -0.000 0.000 0.332 157 F C -0.784 175.123 175.800 0.178 0.000 1.167 157 F CA -0.532 57.606 58.000 0.229 0.000 0.970 157 F CB 1.741 40.975 39.000 0.390 0.000 1.234 157 F HN 0.396 nan 8.300 nan 0.000 0.453 158 Q N 3.659 123.613 119.800 0.256 0.000 2.268 158 Q HA 0.463 4.803 4.340 -0.000 0.000 0.266 158 Q C -0.952 175.122 176.000 0.122 0.000 1.006 158 Q CA -0.767 55.138 55.803 0.169 0.000 0.824 158 Q CB 2.656 31.443 28.738 0.083 0.000 1.306 158 Q HN 0.786 nan 8.270 nan 0.000 0.424 159 L N 3.015 124.313 121.223 0.125 0.000 2.168 159 L HA -0.002 4.338 4.340 -0.000 0.000 0.203 159 L C 1.056 177.954 176.870 0.046 0.000 1.078 159 L CA 1.751 56.634 54.840 0.072 0.000 0.780 159 L CB -0.001 42.125 42.059 0.113 0.000 0.939 159 L HN 0.997 nan 8.230 nan 0.000 0.451 160 K N -0.653 119.776 120.400 0.048 0.000 3.478 160 K HA -0.466 3.854 4.320 -0.000 0.000 0.200 160 K C 1.579 178.193 176.600 0.022 0.000 0.746 160 K CA 2.342 58.645 56.287 0.027 0.000 0.572 160 K CB -1.706 30.804 32.500 0.016 0.000 0.767 160 K HN 0.194 nan 8.250 nan 0.000 0.790 161 K N 1.517 121.926 120.400 0.015 0.000 2.021 161 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 161 K C 1.491 178.100 176.600 0.015 0.000 1.047 161 K CA 1.525 57.819 56.287 0.013 0.000 0.943 161 K CB 0.182 32.687 32.500 0.008 0.000 0.725 161 K HN 0.351 nan 8.250 nan 0.000 0.439 162 V N 0.716 120.637 119.914 0.010 0.000 4.523 162 V HA 0.034 4.154 4.120 -0.000 0.000 0.270 162 V C 1.819 177.916 176.094 0.006 0.000 1.181 162 V CA -0.098 62.204 62.300 0.003 0.000 0.737 162 V CB 0.166 31.984 31.823 -0.008 0.000 1.207 162 V HN 0.248 nan 8.190 nan 0.000 0.389 163 L N -0.339 120.871 121.223 -0.022 0.000 2.694 163 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 163 L C 1.194 177.989 176.870 -0.125 0.000 1.048 163 L CA 0.151 54.964 54.840 -0.045 0.000 0.887 163 L CB 0.363 42.386 42.059 -0.060 0.000 1.265 163 L HN 0.774 nan 8.230 nan 0.000 0.492 164 C N 1.063 120.293 119.300 -0.118 0.000 2.700 164 C HA 0.469 4.929 4.460 -0.000 0.000 0.397 164 C C 0.084 174.977 174.990 -0.160 0.000 1.301 164 C CA -0.924 58.001 59.018 -0.154 0.000 2.219 164 C CB -0.367 27.319 27.740 -0.091 0.000 2.699 164 C HN 0.206 nan 8.230 nan 0.000 0.669 165 L N 2.251 123.342 121.223 -0.221 0.000 2.492 165 L HA 0.535 4.875 4.340 -0.000 0.000 0.258 165 L C 0.493 177.315 176.870 -0.080 0.000 1.028 165 L CA 0.010 54.763 54.840 -0.146 0.000 0.900 165 L CB 0.610 42.547 42.059 -0.202 0.000 1.191 165 L HN 0.999 nan 8.230 nan 0.000 0.459 166 A N 2.887 125.669 122.820 -0.064 0.000 2.362 166 A HA 0.759 5.079 4.320 -0.000 0.000 0.276 166 A C -0.020 177.504 177.584 -0.099 0.000 1.153 166 A CA -0.299 51.708 52.037 -0.049 0.000 0.813 166 A CB 0.427 19.408 19.000 -0.033 0.000 1.081 166 A HN 0.616 nan 8.150 nan 0.000 0.507 167 V N -0.411 119.456 119.914 -0.079 0.000 2.925 167 V HA 0.904 5.024 4.120 -0.000 0.000 0.311 167 V C 0.186 176.263 176.094 -0.030 0.000 1.104 167 V CA -0.556 61.669 62.300 -0.126 0.000 0.954 167 V CB 1.020 32.698 31.823 -0.242 0.000 1.022 167 V HN 1.546 nan 8.190 nan 0.000 0.427 168 A N 2.056 124.866 122.820 -0.016 0.000 2.287 168 A HA 0.789 5.109 4.320 -0.000 0.000 0.273 168 A C 0.883 178.484 177.584 0.028 0.000 1.091 168 A CA 0.187 52.230 52.037 0.010 0.000 0.817 168 A CB 1.371 20.381 19.000 0.016 0.000 1.069 168 A HN 2.168 nan 8.150 nan 0.000 0.492 169 V N -1.926 118.001 119.914 0.023 0.000 3.250 169 V HA 0.658 4.778 4.120 -0.000 0.000 0.240 169 V C 0.846 176.952 176.094 0.019 0.000 1.275 169 V CA 1.122 63.437 62.300 0.025 0.000 1.206 169 V CB -0.593 31.237 31.823 0.012 0.000 0.976 169 V HN 1.803 nan 8.190 nan 0.000 0.467 170 G N 1.004 109.810 108.800 0.011 0.000 2.552 170 G HA2 0.425 4.385 3.960 -0.000 0.000 0.137 170 G HA3 0.425 4.385 3.960 -0.000 0.000 0.137 170 G C -1.271 173.633 174.900 0.006 0.000 1.135 170 G CA 0.251 45.356 45.100 0.009 0.000 1.047 170 G HN 0.889 nan 8.290 nan 0.000 0.501 171 N N -2.634 116.064 118.700 -0.003 0.000 3.547 171 N HA 0.163 4.903 4.740 -0.000 0.000 0.347 171 N C 0.706 176.202 175.510 -0.023 0.000 1.533 171 N CA 0.450 53.495 53.050 -0.009 0.000 0.848 171 N CB 0.551 39.043 38.487 0.009 0.000 2.112 171 N HN 0.788 nan 8.380 nan 0.000 0.527 172 V N 0.047 119.942 119.914 -0.032 0.000 3.380 172 V HA 0.047 4.167 4.120 -0.000 0.000 0.268 172 V C 2.201 178.278 176.094 -0.028 0.000 1.168 172 V CA 1.476 63.752 62.300 -0.040 0.000 1.156 172 V CB -1.044 30.745 31.823 -0.057 0.000 0.785 172 V HN 0.702 nan 8.190 nan 0.000 0.487 173 E N 0.073 120.263 120.200 -0.017 0.000 2.216 173 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 173 E C 1.120 177.713 176.600 -0.011 0.000 0.988 173 E CA 0.427 56.821 56.400 -0.011 0.000 0.834 173 E CB 0.122 29.820 29.700 -0.003 0.000 0.772 173 E HN 0.548 nan 8.360 nan 0.000 0.479 174 M N 0.818 120.410 119.600 -0.013 0.000 2.368 174 M HA 0.218 4.698 4.480 -0.000 0.000 0.311 174 M C 0.102 176.390 176.300 -0.020 0.000 1.168 174 M CA -0.122 55.170 55.300 -0.013 0.000 1.044 174 M CB 1.360 33.954 32.600 -0.010 0.000 1.506 174 M HN -0.118 nan 8.290 nan 0.000 0.475 175 E N 0.168 120.356 120.200 -0.019 0.000 2.302 175 E HA 0.124 4.474 4.350 -0.000 0.000 0.255 175 E C 0.291 176.876 176.600 -0.026 0.000 1.099 175 E CA -0.513 55.873 56.400 -0.024 0.000 0.929 175 E CB 0.801 30.488 29.700 -0.021 0.000 1.203 175 E HN 0.534 nan 8.360 nan 0.000 0.459 176 E N 0.589 120.771 120.200 -0.029 0.000 2.150 176 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 176 E C 1.262 177.849 176.600 -0.022 0.000 0.985 176 E CA 0.841 57.223 56.400 -0.030 0.000 0.814 176 E CB 0.030 29.711 29.700 -0.032 0.000 0.752 176 E HN 0.414 nan 8.360 nan 0.000 0.466 177 D N 0.439 120.828 120.400 -0.018 0.000 2.117 177 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 177 D C 1.859 178.152 176.300 -0.012 0.000 0.987 177 D CA 1.223 55.215 54.000 -0.015 0.000 0.829 177 D CB 0.268 41.060 40.800 -0.013 0.000 0.961 177 D HN 0.092 nan 8.370 nan 0.000 0.460 178 V N 1.147 121.054 119.914 -0.010 0.000 2.427 178 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 178 V C 2.671 178.762 176.094 -0.005 0.000 1.051 178 V CA 0.883 63.180 62.300 -0.006 0.000 1.048 178 V CB -0.401 31.420 31.823 -0.004 0.000 0.666 178 V HN 0.209 nan 8.190 nan 0.000 0.456 179 L N -0.425 120.792 121.223 -0.010 0.000 2.291 179 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 179 L C 2.385 179.252 176.870 -0.005 0.000 1.120 179 L CA 0.579 55.412 54.840 -0.011 0.000 0.799 179 L CB -0.498 41.546 42.059 -0.026 0.000 0.925 179 L HN 0.190 nan 8.230 nan 0.000 0.446 180 V N -0.307 119.604 119.914 -0.004 0.000 2.358 180 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 180 V C 1.422 177.510 176.094 -0.010 0.000 1.047 180 V CA 1.454 63.753 62.300 -0.002 0.000 1.035 180 V CB -0.483 31.334 31.823 -0.010 0.000 0.658 180 V HN 0.526 nan 8.190 nan 0.000 0.452 181 N N 0.383 119.077 118.700 -0.011 0.000 2.441 181 N HA 0.048 4.788 4.740 -0.000 0.000 0.225 181 N C 0.971 176.476 175.510 -0.009 0.000 1.208 181 N CA 0.247 53.288 53.050 -0.015 0.000 0.847 181 N CB 0.679 39.160 38.487 -0.008 0.000 1.121 181 N HN 0.556 nan 8.380 nan 0.000 0.479 182 Q N -0.591 119.205 119.800 -0.007 0.000 2.506 182 Q HA 0.269 4.609 4.340 -0.000 0.000 0.239 182 Q C 1.967 177.963 176.000 -0.006 0.000 0.782 182 Q CA -0.043 55.764 55.803 0.006 0.000 0.972 182 Q CB 0.411 29.162 28.738 0.021 0.000 1.304 182 Q HN 0.254 nan 8.270 nan 0.000 0.534 183 I N 1.481 122.050 120.570 -0.001 0.000 2.179 183 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 183 I C 2.188 178.292 176.117 -0.021 0.000 1.088 183 I CA 1.268 62.576 61.300 0.013 0.000 1.357 183 I CB -0.164 37.868 38.000 0.053 0.000 1.051 183 I HN 0.077 nan 8.210 nan 0.000 0.409 184 L N -0.340 120.857 121.223 -0.044 0.000 2.201 184 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 184 L C 2.568 179.328 176.870 -0.183 0.000 1.105 184 L CA 0.726 55.520 54.840 -0.076 0.000 0.775 184 L CB -0.419 41.603 42.059 -0.061 0.000 0.913 184 L HN 0.297 nan 8.230 nan 0.000 0.440 185 M N -0.957 118.504 119.600 -0.232 0.000 2.200 185 M HA -0.104 4.376 4.480 -0.000 0.000 0.265 185 M C 2.460 178.224 176.300 -0.893 0.000 1.066 185 M CA 1.317 56.339 55.300 -0.463 0.000 1.127 185 M CB -1.087 31.363 32.600 -0.250 0.000 1.379 185 M HN 0.132 nan 8.290 nan 0.000 0.420 186 S N 0.760 116.196 115.700 -0.439 0.000 2.348 186 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 186 S C 2.188 176.456 174.600 -0.553 0.000 1.033 186 S CA 1.296 59.318 58.200 -0.298 0.000 1.010 186 S CB -0.430 62.819 63.200 0.080 0.000 0.891 186 S HN 0.275 nan 8.310 nan 0.000 0.442 187 V N 3.260 123.012 119.914 -0.270 0.000 2.407 187 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 187 V C 2.320 178.253 176.094 -0.269 0.000 1.055 187 V CA 1.648 63.881 62.300 -0.111 0.000 1.049 187 V CB -0.902 30.950 31.823 0.049 0.000 0.662 187 V HN 0.583 nan 8.190 nan 0.000 0.455 188 N N 0.206 118.678 118.700 -0.379 0.000 2.137 188 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 188 N C 1.934 177.245 175.510 -0.332 0.000 1.017 188 N CA 1.777 54.636 53.050 -0.318 0.000 0.859 188 N CB -0.193 38.074 38.487 -0.366 0.000 1.002 188 N HN 0.566 nan 8.380 nan 0.000 0.428 189 F N -0.452 119.191 119.950 -0.512 0.000 2.234 189 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 189 F C 1.769 177.205 175.800 -0.606 0.000 1.087 189 F CA 0.657 58.286 58.000 -0.617 0.000 1.340 189 F CB -0.245 38.156 39.000 -0.999 0.000 1.031 189 F HN 0.021 nan 8.300 nan 0.000 0.500 190 F N -1.803 118.056 119.950 -0.152 0.000 2.317 190 F HA -0.030 4.497 4.527 -0.000 0.000 0.290 190 F C 2.265 178.062 175.800 -0.005 0.000 1.075 190 F CA 0.156 58.044 58.000 -0.186 0.000 1.380 190 F CB -0.720 38.176 39.000 -0.172 0.000 1.093 190 F HN -0.275 nan 8.300 nan 0.000 0.524 191 V N -1.013 118.944 119.914 0.071 0.000 2.255 191 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 191 V C 2.254 178.258 176.094 -0.150 0.000 1.038 191 V CA 2.349 64.611 62.300 -0.064 0.000 1.008 191 V CB 0.044 31.727 31.823 -0.234 0.000 0.645 191 V HN 0.324 nan 8.190 nan 0.000 0.449 192 S N -1.019 114.598 115.700 -0.138 0.000 2.562 192 S HA 0.157 4.627 4.470 -0.000 0.000 0.221 192 S C 1.550 176.118 174.600 -0.054 0.000 0.975 192 S CA 0.369 58.479 58.200 -0.149 0.000 0.918 192 S CB -0.362 62.792 63.200 -0.077 0.000 0.772 192 S HN 0.562 nan 8.310 nan 0.000 0.531 193 L N 0.385 121.617 121.223 0.015 0.000 2.418 193 L HA 0.273 4.613 4.340 -0.000 0.000 0.218 193 L C -0.132 176.744 176.870 0.010 0.000 1.125 193 L CA 0.578 55.446 54.840 0.047 0.000 0.835 193 L CB -0.034 42.109 42.059 0.139 0.000 0.953 193 L HN 0.200 nan 8.230 nan 0.000 0.454 194 L N 0.282 121.494 121.223 -0.019 0.000 2.406 194 L HA 0.343 4.683 4.340 -0.000 0.000 0.270 194 L C -0.097 176.722 176.870 -0.085 0.000 0.982 194 L CA -0.331 54.466 54.840 -0.072 0.000 0.843 194 L CB 2.045 44.012 42.059 -0.153 0.000 1.225 194 L HN -0.087 nan 8.230 nan 0.000 0.412 195 K N 2.370 122.723 120.400 -0.078 0.000 2.230 195 K HA 0.200 4.520 4.320 -0.000 0.000 0.253 195 K C 0.329 176.892 176.600 -0.061 0.000 1.008 195 K CA 0.179 56.421 56.287 -0.075 0.000 0.910 195 K CB 0.495 32.967 32.500 -0.046 0.000 0.994 195 K HN 0.534 nan 8.250 nan 0.000 0.495 196 K N 0.106 120.475 120.400 -0.052 0.000 3.218 196 K HA -0.312 4.008 4.320 -0.000 0.000 0.337 196 K C 0.476 177.044 176.600 -0.054 0.000 0.705 196 K CA 1.054 57.331 56.287 -0.017 0.000 1.482 196 K CB -1.009 31.500 32.500 0.015 0.000 1.173 196 K HN 0.906 nan 8.250 nan 0.000 0.488 197 N N -1.487 117.113 118.700 -0.166 0.000 2.255 197 N HA -0.271 4.469 4.740 -0.000 0.000 0.167 197 N C 0.401 175.736 175.510 -0.290 0.000 0.511 197 N CA 2.381 55.167 53.050 -0.440 0.000 1.462 197 N CB -1.639 36.194 38.487 -1.091 0.000 1.370 197 N HN 0.409 nan 8.380 nan 0.000 0.407 198 W N 2.107 123.444 121.300 0.061 0.000 3.047 198 W HA 0.101 4.761 4.660 0.000 0.000 0.250 198 W C 1.983 178.525 176.519 0.039 0.000 1.314 198 W CA 1.085 58.457 57.345 0.044 0.000 1.540 198 W CB -0.437 29.038 29.460 0.025 0.000 1.127 198 W HN 0.618 nan 8.180 nan 0.000 0.679 199 Q N -0.361 119.557 119.800 0.198 0.000 2.389 199 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 199 Q C 1.276 177.336 176.000 0.100 0.000 0.944 199 Q CA 1.126 57.011 55.803 0.136 0.000 0.908 199 Q CB -0.690 28.114 28.738 0.111 0.000 1.002 199 Q HN 0.211 nan 8.270 nan 0.000 0.493 200 N N 0.299 119.056 118.700 0.096 0.000 2.251 200 N HA 0.032 4.772 4.740 -0.000 0.000 0.181 200 N C -0.433 175.092 175.510 0.024 0.000 1.019 200 N CA 0.509 53.620 53.050 0.101 0.000 0.862 200 N CB 0.509 39.137 38.487 0.235 0.000 0.992 200 N HN 0.027 nan 8.380 nan 0.000 0.429 201 V N 2.121 122.049 119.914 0.024 0.000 2.421 201 V HA 0.147 4.267 4.120 -0.000 0.000 0.271 201 V C 1.085 177.210 176.094 0.052 0.000 1.031 201 V CA -0.262 62.041 62.300 0.005 0.000 1.032 201 V CB 0.500 32.362 31.823 0.065 0.000 1.009 201 V HN 0.201 nan 8.190 nan 0.000 0.477 202 G N 3.964 112.773 108.800 0.015 0.000 2.928 202 G HA2 0.236 4.196 3.960 -0.000 0.000 0.163 202 G HA3 0.236 4.196 3.960 -0.000 0.000 0.163 202 G C 0.044 174.971 174.900 0.045 0.000 1.573 202 G CA -0.419 44.700 45.100 0.031 0.000 1.084 202 G HN 0.602 nan 8.290 nan 0.000 0.569 203 S N 0.193 115.916 115.700 0.040 0.000 2.404 203 S HA 0.471 4.941 4.470 -0.000 0.000 0.309 203 S C -0.639 173.998 174.600 0.062 0.000 1.076 203 S CA -0.340 57.892 58.200 0.053 0.000 1.095 203 S CB 0.762 63.992 63.200 0.049 0.000 0.972 203 S HN 0.252 nan 8.310 nan 0.000 0.484 204 L N 3.559 124.832 121.223 0.083 0.000 2.343 204 L HA 0.672 5.012 4.340 -0.000 0.000 0.275 204 L C -0.015 176.949 176.870 0.157 0.000 1.056 204 L CA -0.289 54.612 54.840 0.102 0.000 0.804 204 L CB 1.601 43.730 42.059 0.116 0.000 1.203 204 L HN 0.428 nan 8.230 nan 0.000 0.440 205 V N 3.632 123.626 119.914 0.132 0.000 2.876 205 V HA 0.550 4.670 4.120 -0.000 0.000 0.312 205 V C -1.034 175.060 176.094 0.000 0.000 1.085 205 V CA -0.876 61.507 62.300 0.138 0.000 0.945 205 V CB 2.492 34.400 31.823 0.141 0.000 1.017 205 V HN 0.451 nan 8.190 nan 0.000 0.428 206 V N 7.088 126.861 119.914 -0.234 0.000 2.387 206 V HA 0.381 4.501 4.120 -0.000 0.000 0.260 206 V C 0.377 176.376 176.094 -0.159 0.000 1.054 206 V CA -0.193 61.940 62.300 -0.279 0.000 0.967 206 V CB 0.716 32.197 31.823 -0.571 0.000 1.036 206 V HN 1.013 nan 8.190 nan 0.000 0.481 207 K N 5.046 125.405 120.400 -0.068 0.000 2.298 207 K HA 0.280 4.600 4.320 -0.000 0.000 0.280 207 K C 0.877 177.455 176.600 -0.036 0.000 1.032 207 K CA 0.175 56.445 56.287 -0.029 0.000 0.958 207 K CB 1.291 33.791 32.500 -0.001 0.000 0.978 207 K HN 0.773 nan 8.250 nan 0.000 0.472 208 S N 2.144 117.829 115.700 -0.024 0.000 2.327 208 S HA 0.041 4.511 4.470 -0.000 0.000 0.157 208 S C 1.049 175.654 174.600 0.008 0.000 1.227 208 S CA 0.841 59.027 58.200 -0.024 0.000 1.907 208 S CB 0.011 63.190 63.200 -0.035 0.000 0.563 208 S HN 0.729 nan 8.310 nan 0.000 0.377 209 S N 0.168 115.879 115.700 0.017 0.000 2.979 209 S HA 0.376 4.846 4.470 -0.000 0.000 0.243 209 S C 0.806 175.441 174.600 0.058 0.000 1.036 209 S CA 0.002 58.248 58.200 0.077 0.000 0.846 209 S CB 0.007 63.316 63.200 0.183 0.000 0.806 209 S HN 0.458 nan 8.310 nan 0.000 0.568 210 M N 2.383 122.001 119.600 0.030 0.000 3.007 210 M HA 0.364 4.844 4.480 -0.000 0.000 0.288 210 M C 0.310 176.623 176.300 0.022 0.000 1.246 210 M CA -0.041 55.277 55.300 0.030 0.000 1.040 210 M CB -0.498 32.111 32.600 0.016 0.000 1.254 210 M HN 0.203 nan 8.290 nan 0.000 0.517 211 G N 1.707 110.523 108.800 0.026 0.000 2.468 211 G HA2 0.614 4.574 3.960 -0.000 0.000 0.315 211 G HA3 0.614 4.574 3.960 -0.000 0.000 0.315 211 G C -2.737 172.193 174.900 0.050 0.000 1.203 211 G CA -0.784 44.337 45.100 0.036 0.000 0.962 211 G HN 0.164 nan 8.290 nan 0.000 0.476 212 P HA 0.327 nan 4.420 nan 0.000 0.282 212 P C 0.518 177.872 177.300 0.091 0.000 1.286 212 P CA -0.321 62.813 63.100 0.057 0.000 0.777 212 P CB 0.568 32.289 31.700 0.036 0.000 1.184 213 A N 0.327 123.191 122.820 0.073 0.000 2.540 213 A HA 0.214 4.534 4.320 -0.000 0.000 0.239 213 A C -0.316 177.363 177.584 0.159 0.000 1.061 213 A CA 0.568 52.665 52.037 0.099 0.000 0.758 213 A CB -1.165 17.867 19.000 0.054 0.000 0.991 213 A HN 0.612 nan 8.150 nan 0.000 0.502 214 F N 2.607 122.589 119.950 0.054 0.000 2.806 214 F HA 0.232 4.759 4.527 -0.000 0.000 0.394 214 F C 0.470 176.355 175.800 0.141 0.000 1.352 214 F CA -0.683 57.368 58.000 0.086 0.000 1.122 214 F CB 0.364 39.418 39.000 0.091 0.000 2.253 214 F HN 0.687 nan 8.300 nan 0.000 0.553 215 R N 2.630 123.322 120.500 0.319 0.000 2.582 215 R HA 0.684 5.024 4.340 -0.000 0.000 0.271 215 R C -0.359 176.055 176.300 0.191 0.000 1.078 215 R CA -0.084 56.151 56.100 0.225 0.000 1.127 215 R CB 1.353 31.730 30.300 0.128 0.000 1.038 215 R HN 0.572 nan 8.270 nan 0.000 0.500 216 L N 0.000 121.287 121.223 0.107 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.848 54.840 0.013 0.000 0.813 216 L CB 0.000 41.963 42.059 -0.159 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502