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 2emt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKPINVRVT TMDAELEFAI QPNTTGKQLF DQVVKTVGLR EVWFFGLQYV DATA SEQUENCE DSKGYSTWLK LNKKVTQQDV KKENPLQFKF RAKFFPEDVS EELIQEITQR DATA SEQUENCE LFFLQVKEAI LNDEIYCPPE TAVLLASYAV QAKYGDYNKE IHKPGYLAND DATA SEQUENCE RLLPQRVLEQ HKLTKEQWEE RIQNWHEEHR GMLREDSMME YLKIAQDLEM DATA SEQUENCE YGVNYFEIKN KKGTELWLGV DALGLNIYEH DDKLTPKIGF PWSEIRNISF DATA SEQUENCE NDKKFVIKPI DKKAPDFVFY APRLRINKRI LALCMGNHEL YMRRRKPDTI DATA SEQUENCE EVQQMKAQAR VDS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 P HA 0.268 nan 4.420 nan 0.000 0.275 2 P C -0.931 176.378 177.300 0.016 0.000 1.270 2 P CA -0.414 62.694 63.100 0.014 0.000 0.791 2 P CB 0.848 32.557 31.700 0.016 0.000 1.089 3 K N 1.326 121.736 120.400 0.017 0.000 2.339 3 K HA 0.184 4.502 4.320 -0.003 0.000 0.286 3 K C -1.874 174.741 176.600 0.024 0.000 1.050 3 K CA -1.394 54.904 56.287 0.019 0.000 0.956 3 K CB 0.074 32.584 32.500 0.018 0.000 0.990 3 K HN 0.334 nan 8.250 nan 0.000 0.475 4 P HA 0.073 nan 4.420 nan 0.000 0.271 4 P C -0.671 176.652 177.300 0.039 0.000 1.216 4 P CA 0.079 63.200 63.100 0.035 0.000 0.776 4 P CB 0.709 32.430 31.700 0.036 0.000 0.881 5 I N 3.037 123.636 120.570 0.048 0.000 2.328 5 I HA 0.157 4.325 4.170 -0.003 0.000 0.287 5 I C 0.211 176.366 176.117 0.063 0.000 1.012 5 I CA -0.754 60.577 61.300 0.052 0.000 1.195 5 I CB 0.638 38.671 38.000 0.056 0.000 1.350 5 I HN 0.236 nan 8.210 nan 0.000 0.464 6 N N 5.836 124.564 118.700 0.048 0.000 2.530 6 N HA 0.390 5.128 4.740 -0.003 0.000 0.273 6 N C -0.623 174.904 175.510 0.027 0.000 1.173 6 N CA -0.335 52.736 53.050 0.035 0.000 0.967 6 N CB 1.352 39.849 38.487 0.016 0.000 1.109 6 N HN 0.375 nan 8.380 nan 0.000 0.453 7 V N -0.751 119.146 119.914 -0.028 0.000 2.841 7 V HA 0.616 4.734 4.120 -0.003 0.000 0.310 7 V C -0.558 175.427 176.094 -0.180 0.000 1.090 7 V CA -1.166 61.118 62.300 -0.026 0.000 0.930 7 V CB 2.040 33.867 31.823 0.007 0.000 1.014 7 V HN 0.709 nan 8.190 nan 0.000 0.425 8 R N 2.997 123.468 120.500 -0.050 0.000 2.320 8 R HA 0.752 5.090 4.340 -0.003 0.000 0.319 8 R C -1.532 174.759 176.300 -0.015 0.000 0.969 8 R CA -0.375 55.665 56.100 -0.101 0.000 0.857 8 R CB 1.604 31.878 30.300 -0.043 0.000 1.160 8 R HN 0.803 nan 8.270 nan 0.000 0.491 9 V N 3.468 123.299 119.914 -0.138 0.000 2.532 9 V HA 0.505 4.623 4.120 -0.003 0.000 0.295 9 V C 0.079 176.172 176.094 -0.002 0.000 1.041 9 V CA -0.529 61.767 62.300 -0.007 0.000 0.926 9 V CB 1.766 33.539 31.823 -0.083 0.000 0.992 9 V HN 0.920 nan 8.190 nan 0.000 0.457 10 T N -0.070 114.533 114.554 0.083 0.000 2.952 10 T HA 0.643 4.991 4.350 -0.003 0.000 0.305 10 T C -0.276 174.498 174.700 0.123 0.000 1.064 10 T CA -0.336 61.800 62.100 0.060 0.000 1.008 10 T CB 1.752 70.644 68.868 0.040 0.000 1.078 10 T HN 0.826 nan 8.240 nan 0.000 0.459 11 T N 0.762 115.369 114.554 0.089 0.000 2.888 11 T HA 0.414 4.762 4.350 -0.003 0.000 0.283 11 T C 1.437 176.191 174.700 0.089 0.000 1.013 11 T CA -1.061 61.125 62.100 0.143 0.000 0.938 11 T CB 0.523 69.435 68.868 0.074 0.000 1.298 11 T HN 0.432 nan 8.240 nan 0.000 0.580 12 M N 1.661 121.313 119.600 0.088 0.000 2.632 12 M HA 0.060 4.538 4.480 -0.003 0.000 0.256 12 M C 0.760 177.078 176.300 0.029 0.000 1.080 12 M CA 1.068 56.395 55.300 0.046 0.000 1.084 12 M CB -1.210 31.414 32.600 0.039 0.000 1.439 12 M HN 0.900 nan 8.290 nan 0.000 0.509 13 D N -1.946 118.471 120.400 0.028 0.000 2.530 13 D HA 0.280 4.918 4.640 -0.003 0.000 0.290 13 D C -0.244 176.056 176.300 -0.000 0.000 1.398 13 D CA -0.013 53.995 54.000 0.013 0.000 0.848 13 D CB 0.052 40.864 40.800 0.021 0.000 1.279 13 D HN 0.068 nan 8.370 nan 0.000 0.483 14 A N 0.299 123.117 122.820 -0.004 0.000 2.515 14 A HA 0.674 4.992 4.320 -0.003 0.000 0.296 14 A C -1.419 176.154 177.584 -0.018 0.000 1.094 14 A CA -0.712 51.313 52.037 -0.019 0.000 0.718 14 A CB 2.311 21.288 19.000 -0.039 0.000 1.307 14 A HN 0.073 nan 8.150 nan 0.000 0.408 15 E N 1.401 121.585 120.200 -0.026 0.000 2.241 15 E HA 0.614 4.962 4.350 -0.003 0.000 0.263 15 E C -1.812 174.759 176.600 -0.048 0.000 0.882 15 E CA -0.419 55.962 56.400 -0.032 0.000 0.769 15 E CB 1.063 30.747 29.700 -0.026 0.000 1.185 15 E HN 0.607 nan 8.360 nan 0.000 0.415 16 L N 3.415 124.589 121.223 -0.082 0.000 2.346 16 L HA 0.575 4.913 4.340 -0.003 0.000 0.274 16 L C -0.366 176.342 176.870 -0.270 0.000 1.007 16 L CA -0.792 53.980 54.840 -0.113 0.000 0.818 16 L CB 1.930 43.952 42.059 -0.062 0.000 1.284 16 L HN 0.553 nan 8.230 nan 0.000 0.424 17 E N 3.616 123.673 120.200 -0.238 0.000 2.260 17 E HA 0.615 4.963 4.350 -0.003 0.000 0.266 17 E C -1.610 174.882 176.600 -0.179 0.000 0.887 17 E CA -0.474 55.753 56.400 -0.288 0.000 0.777 17 E CB 2.239 31.872 29.700 -0.111 0.000 1.205 17 E HN 0.436 nan 8.360 nan 0.000 0.414 18 F N -0.242 119.702 119.950 -0.009 0.000 2.678 18 F HA 0.766 5.291 4.527 -0.003 0.000 0.308 18 F C -0.899 174.898 175.800 -0.006 0.000 1.118 18 F CA -1.459 56.532 58.000 -0.015 0.000 0.959 18 F CB 0.825 39.806 39.000 -0.032 0.000 1.305 18 F HN 0.383 nan 8.300 nan 0.000 0.443 19 A N 2.437 125.416 122.820 0.266 0.000 2.316 19 A HA 0.854 5.172 4.320 -0.003 0.000 0.284 19 A C -0.433 177.260 177.584 0.182 0.000 1.115 19 A CA -0.653 51.486 52.037 0.170 0.000 0.812 19 A CB 0.593 19.650 19.000 0.096 0.000 1.064 19 A HN 1.037 nan 8.150 nan 0.000 0.489 20 I N -1.474 119.178 120.570 0.136 0.000 2.892 20 I HA 0.556 4.725 4.170 -0.003 0.000 0.306 20 I C -0.503 175.651 176.117 0.061 0.000 1.078 20 I CA -0.973 60.386 61.300 0.098 0.000 1.032 20 I CB 1.867 39.933 38.000 0.111 0.000 1.229 20 I HN 0.630 nan 8.210 nan 0.000 0.435 21 Q N 3.066 122.891 119.800 0.041 0.000 2.259 21 Q HA 0.309 4.648 4.340 -0.003 0.000 0.249 21 Q C -1.888 174.133 176.000 0.034 0.000 0.914 21 Q CA -1.517 54.306 55.803 0.032 0.000 0.904 21 Q CB 1.396 30.147 28.738 0.021 0.000 1.213 21 Q HN 0.460 nan 8.270 nan 0.000 0.428 22 P HA -0.248 nan 4.420 nan 0.000 0.219 22 P C 0.190 177.509 177.300 0.031 0.000 1.147 22 P CA 1.431 64.551 63.100 0.032 0.000 0.821 22 P CB 0.123 31.839 31.700 0.027 0.000 0.771 23 N N -2.975 115.742 118.700 0.028 0.000 2.328 23 N HA 0.036 4.774 4.740 -0.003 0.000 0.247 23 N C -0.581 174.946 175.510 0.029 0.000 1.165 23 N CA 0.060 53.126 53.050 0.028 0.000 0.873 23 N CB -0.586 37.914 38.487 0.023 0.000 1.125 23 N HN -0.102 nan 8.380 nan 0.000 0.513 24 T N 1.701 116.274 114.554 0.032 0.000 2.851 24 T HA 0.175 4.523 4.350 -0.003 0.000 0.298 24 T C 0.800 175.524 174.700 0.039 0.000 0.977 24 T CA -0.072 62.048 62.100 0.033 0.000 1.126 24 T CB 0.926 69.815 68.868 0.035 0.000 0.916 24 T HN 0.416 nan 8.240 nan 0.000 0.529 25 T N 0.669 115.248 114.554 0.041 0.000 2.816 25 T HA 0.416 4.764 4.350 -0.003 0.000 0.282 25 T C 1.811 176.547 174.700 0.061 0.000 0.993 25 T CA -0.391 61.739 62.100 0.051 0.000 0.994 25 T CB 0.950 69.848 68.868 0.050 0.000 1.025 25 T HN 0.515 nan 8.240 nan 0.000 0.529 26 G N 0.306 109.151 108.800 0.075 0.000 2.422 26 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.218 26 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.218 26 G C 1.464 176.442 174.900 0.129 0.000 1.146 26 G CA 0.894 46.050 45.100 0.094 0.000 0.769 26 G HN 0.780 nan 8.290 nan 0.000 0.547 27 K N 0.767 121.229 120.400 0.103 0.000 2.020 27 K HA -0.161 4.157 4.320 -0.003 0.000 0.212 27 K C 2.631 179.328 176.600 0.162 0.000 1.050 27 K CA 1.968 58.329 56.287 0.122 0.000 0.929 27 K CB -0.460 32.086 32.500 0.076 0.000 0.714 27 K HN 0.455 nan 8.250 nan 0.000 0.443 28 Q N -0.023 119.836 119.800 0.098 0.000 2.124 28 Q HA -0.124 4.214 4.340 -0.003 0.000 0.202 28 Q C 2.232 178.264 176.000 0.053 0.000 0.977 28 Q CA 1.462 57.302 55.803 0.061 0.000 0.850 28 Q CB -0.242 28.512 28.738 0.027 0.000 0.901 28 Q HN 0.334 nan 8.270 nan 0.000 0.429 29 L N -0.022 121.247 121.223 0.077 0.000 2.017 29 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 29 L C 2.293 179.231 176.870 0.115 0.000 1.073 29 L CA 1.139 56.021 54.840 0.071 0.000 0.745 29 L CB -0.231 41.849 42.059 0.036 0.000 0.894 29 L HN 0.217 nan 8.230 nan 0.000 0.432 30 F N 1.426 121.401 119.950 0.041 0.000 2.065 30 F HA -0.341 4.184 4.527 -0.003 0.000 0.298 30 F C 2.307 178.134 175.800 0.044 0.000 1.112 30 F CA 2.231 60.293 58.000 0.103 0.000 1.212 30 F CB -0.385 38.704 39.000 0.149 0.000 0.975 30 F HN 0.259 nan 8.300 nan 0.000 0.476 31 D N -0.178 120.291 120.400 0.115 0.000 2.092 31 D HA -0.280 4.358 4.640 -0.003 0.000 0.193 31 D C 2.175 178.383 176.300 -0.154 0.000 0.994 31 D CA 1.664 55.652 54.000 -0.019 0.000 0.828 31 D CB -0.888 39.939 40.800 0.045 0.000 0.963 31 D HN 0.491 nan 8.370 nan 0.000 0.450 32 Q N 0.823 120.518 119.800 -0.174 0.000 2.077 32 Q HA -0.168 4.170 4.340 -0.003 0.000 0.206 32 Q C 2.293 178.111 176.000 -0.302 0.000 0.989 32 Q CA 1.565 57.191 55.803 -0.296 0.000 0.853 32 Q CB -0.001 28.443 28.738 -0.489 0.000 0.907 32 Q HN 0.078 nan 8.270 nan 0.000 0.418 33 V N -0.077 119.686 119.914 -0.251 0.000 2.233 33 V HA -0.290 3.828 4.120 -0.003 0.000 0.247 33 V C 2.358 178.177 176.094 -0.458 0.000 1.050 33 V CA 1.795 63.929 62.300 -0.277 0.000 1.010 33 V CB -0.651 30.968 31.823 -0.339 0.000 0.637 33 V HN 0.311 nan 8.190 nan 0.000 0.444 34 V N -0.406 119.172 119.914 -0.560 0.000 2.380 34 V HA -0.321 3.797 4.120 -0.003 0.000 0.251 34 V C 2.438 178.342 176.094 -0.318 0.000 1.063 34 V CA 2.216 64.203 62.300 -0.520 0.000 1.055 34 V CB -0.667 30.868 31.823 -0.480 0.000 0.657 34 V HN 0.553 nan 8.190 nan 0.000 0.455 35 K N -0.907 119.347 120.400 -0.243 0.000 2.217 35 K HA -0.086 4.232 4.320 -0.003 0.000 0.202 35 K C 2.144 178.643 176.600 -0.168 0.000 1.051 35 K CA 1.508 57.692 56.287 -0.172 0.000 0.952 35 K CB -0.240 32.176 32.500 -0.141 0.000 0.736 35 K HN 0.464 nan 8.250 nan 0.000 0.453 36 T N 0.680 115.117 114.554 -0.195 0.000 2.857 36 T HA -0.061 4.287 4.350 -0.003 0.000 0.266 36 T C 1.779 176.387 174.700 -0.152 0.000 1.048 36 T CA 0.945 62.952 62.100 -0.154 0.000 1.139 36 T CB 0.106 68.897 68.868 -0.127 0.000 0.874 36 T HN -0.053 nan 8.240 nan 0.000 0.455 37 V N 0.269 120.055 119.914 -0.214 0.000 3.506 37 V HA 0.306 4.424 4.120 -0.003 0.000 0.263 37 V C 1.812 177.805 176.094 -0.169 0.000 1.203 37 V CA 0.632 62.810 62.300 -0.204 0.000 1.133 37 V CB -0.692 30.953 31.823 -0.297 0.000 0.802 37 V HN 0.651 nan 8.190 nan 0.000 0.459 38 G N 0.959 109.660 108.800 -0.166 0.000 2.198 38 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.257 38 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.257 38 G C -0.270 174.555 174.900 -0.125 0.000 1.042 38 G CA 0.391 45.417 45.100 -0.122 0.000 0.791 38 G HN 0.384 nan 8.290 nan 0.000 0.502 39 L N -0.829 120.284 121.223 -0.183 0.000 2.375 39 L HA 0.803 5.141 4.340 -0.003 0.000 0.271 39 L C 1.342 178.127 176.870 -0.141 0.000 1.107 39 L CA -0.318 54.410 54.840 -0.187 0.000 0.806 39 L CB 0.968 42.842 42.059 -0.308 0.000 1.146 39 L HN 0.187 nan 8.230 nan 0.000 0.447 40 R N 1.179 121.609 120.500 -0.117 0.000 2.470 40 R HA 0.179 4.517 4.340 -0.003 0.000 0.210 40 R C -0.112 176.027 176.300 -0.267 0.000 0.873 40 R CA -0.026 56.023 56.100 -0.086 0.000 1.015 40 R CB 0.445 30.744 30.300 -0.001 0.000 1.348 40 R HN 0.641 nan 8.270 nan 0.000 0.650 41 E N 2.630 122.579 120.200 -0.417 0.000 2.676 41 E HA -0.026 4.322 4.350 -0.003 0.000 0.318 41 E C 1.337 177.432 176.600 -0.841 0.000 1.514 41 E CA -0.119 55.581 56.400 -1.166 0.000 1.667 41 E CB 0.351 29.801 29.700 -0.417 0.000 1.336 41 E HN 0.174 nan 8.360 nan 0.000 0.492 42 V N -1.845 117.785 119.914 -0.473 0.000 2.594 42 V HA -0.233 3.885 4.120 -0.003 0.000 0.253 42 V C 1.784 178.050 176.094 0.285 0.000 1.069 42 V CA 1.115 63.513 62.300 0.163 0.000 1.082 42 V CB -1.089 30.980 31.823 0.411 0.000 0.680 42 V HN 0.689 nan 8.190 nan 0.000 0.469 43 W N -0.188 121.221 121.300 0.181 0.000 2.389 43 W HA -0.004 4.654 4.660 -0.003 0.000 0.267 43 W C 1.659 178.151 176.519 -0.045 0.000 1.219 43 W CA 0.671 57.983 57.345 -0.056 0.000 1.189 43 W CB -1.380 27.901 29.460 -0.299 0.000 1.129 43 W HN 0.248 nan 8.180 nan 0.000 0.581 44 F N -0.970 119.083 119.950 0.172 0.000 2.473 44 F HA 0.186 4.711 4.527 -0.003 0.000 0.294 44 F C 1.306 176.938 175.800 -0.281 0.000 1.103 44 F CA -0.496 57.504 58.000 0.000 0.000 1.442 44 F CB -1.029 37.784 39.000 -0.312 0.000 1.097 44 F HN -0.283 nan 8.300 nan 0.000 0.547 45 F N -0.325 119.740 119.950 0.192 0.000 2.291 45 F HA 0.625 5.150 4.527 -0.003 0.000 0.305 45 F C 0.848 176.611 175.800 -0.063 0.000 1.171 45 F CA -0.744 57.209 58.000 -0.079 0.000 1.090 45 F CB -0.211 38.584 39.000 -0.342 0.000 1.436 45 F HN -0.139 nan 8.300 nan 0.000 0.509 46 G N -0.541 108.340 108.800 0.136 0.000 2.489 46 G HA2 0.468 4.426 3.960 -0.003 0.000 0.291 46 G HA3 0.468 4.426 3.960 -0.003 0.000 0.291 46 G C -2.276 172.957 174.900 0.556 0.000 1.487 46 G CA -1.041 44.215 45.100 0.261 0.000 0.795 46 G HN 0.542 nan 8.290 nan 0.000 0.513 47 L N 1.130 122.753 121.223 0.667 0.000 2.264 47 L HA 0.498 4.837 4.340 -0.003 0.000 0.289 47 L C 0.498 177.753 176.870 0.642 0.000 1.044 47 L CA -0.542 54.690 54.840 0.655 0.000 0.807 47 L CB 1.674 44.067 42.059 0.557 0.000 1.192 47 L HN 0.646 nan 8.230 nan 0.000 0.425 48 Q N 3.849 123.863 119.800 0.357 0.000 2.230 48 Q HA 0.467 4.805 4.340 -0.003 0.000 0.253 48 Q C -1.562 174.472 176.000 0.057 0.000 0.919 48 Q CA -0.545 55.193 55.803 -0.109 0.000 0.908 48 Q CB 1.498 29.944 28.738 -0.487 0.000 1.245 48 Q HN 0.507 nan 8.270 nan 0.000 0.437 49 Y N 0.098 120.264 120.300 -0.224 0.000 2.638 49 Y HA 0.644 5.192 4.550 -0.003 0.000 0.335 49 Y C -1.723 174.009 175.900 -0.280 0.000 1.155 49 Y CA -1.368 56.535 58.100 -0.328 0.000 1.046 49 Y CB 0.685 38.834 38.460 -0.518 0.000 1.303 49 Y HN 0.341 nan 8.280 nan 0.000 0.460 50 V N 0.408 120.267 119.914 -0.092 0.000 2.483 50 V HA 0.663 4.781 4.120 -0.003 0.000 0.295 50 V C -0.665 175.497 176.094 0.114 0.000 1.035 50 V CA -0.519 61.713 62.300 -0.113 0.000 0.896 50 V CB 0.950 32.719 31.823 -0.091 0.000 0.986 50 V HN 0.948 nan 8.190 nan 0.000 0.447 51 D N 2.938 123.391 120.400 0.088 0.000 2.432 51 D HA 0.354 4.992 4.640 -0.003 0.000 0.258 51 D C 1.478 177.841 176.300 0.106 0.000 1.146 51 D CA 0.051 54.172 54.000 0.202 0.000 1.015 51 D CB 1.363 42.310 40.800 0.246 0.000 1.107 51 D HN 0.669 nan 8.370 nan 0.000 0.529 52 S N 0.491 116.248 115.700 0.094 0.000 2.389 52 S HA -0.360 4.108 4.470 -0.003 0.000 0.231 52 S C 1.391 176.022 174.600 0.052 0.000 1.052 52 S CA 1.321 59.556 58.200 0.058 0.000 1.053 52 S CB -0.771 62.461 63.200 0.053 0.000 0.886 52 S HN 0.589 nan 8.310 nan 0.000 0.456 53 K N 1.099 121.539 120.400 0.066 0.000 2.504 53 K HA 0.235 4.553 4.320 -0.003 0.000 0.195 53 K C 1.467 178.107 176.600 0.066 0.000 1.036 53 K CA 0.417 56.739 56.287 0.058 0.000 0.984 53 K CB -0.551 31.984 32.500 0.057 0.000 0.788 53 K HN 0.654 nan 8.250 nan 0.000 0.488 54 G N 1.004 109.843 108.800 0.065 0.000 2.157 54 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.248 54 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.248 54 G C -0.309 174.625 174.900 0.057 0.000 0.979 54 G CA -0.060 45.065 45.100 0.041 0.000 0.650 54 G HN 0.382 nan 8.290 nan 0.000 0.529 55 Y N 2.197 122.462 120.300 -0.058 0.000 2.402 55 Y HA 0.565 5.113 4.550 -0.003 0.000 0.333 55 Y C 0.801 176.597 175.900 -0.173 0.000 1.076 55 Y CA -0.440 57.609 58.100 -0.084 0.000 1.299 55 Y CB 1.052 39.480 38.460 -0.053 0.000 1.197 55 Y HN 0.187 nan 8.280 nan 0.000 0.517 56 S N 4.938 120.269 115.700 -0.615 0.000 2.465 56 S HA 0.359 4.827 4.470 -0.003 0.000 0.280 56 S C -0.399 173.627 174.600 -0.956 0.000 1.232 56 S CA -0.240 57.553 58.200 -0.679 0.000 1.066 56 S CB -0.368 62.503 63.200 -0.548 0.000 0.929 56 S HN 0.804 nan 8.310 nan 0.000 0.494 57 T N 4.515 118.492 114.554 -0.963 0.000 2.930 57 T HA 0.459 4.807 4.350 -0.003 0.000 0.290 57 T C -1.050 173.164 174.700 -0.811 0.000 1.052 57 T CA -0.583 60.988 62.100 -0.882 0.000 1.017 57 T CB 0.678 69.042 68.868 -0.840 0.000 1.137 57 T HN 0.693 nan 8.240 nan 0.000 0.511 58 W N 1.590 122.770 121.300 -0.200 0.000 2.335 58 W HA 0.561 5.219 4.660 -0.003 0.000 0.307 58 W C -0.112 176.564 176.519 0.263 0.000 1.117 58 W CA -0.837 56.527 57.345 0.032 0.000 1.228 58 W CB 0.700 30.181 29.460 0.036 0.000 1.240 58 W HN 0.377 nan 8.180 nan 0.000 0.468 59 L N 4.828 126.484 121.223 0.722 0.000 2.490 59 L HA 0.031 4.369 4.340 -0.003 0.000 0.274 59 L C 0.125 177.242 176.870 0.411 0.000 1.201 59 L CA 0.521 55.760 54.840 0.665 0.000 0.869 59 L CB 0.133 42.548 42.059 0.593 0.000 1.123 59 L HN 0.289 nan 8.230 nan 0.000 0.484 60 K N 6.174 126.767 120.400 0.322 0.000 2.262 60 K HA 0.211 4.529 4.320 -0.003 0.000 0.282 60 K C 0.962 177.646 176.600 0.139 0.000 1.066 60 K CA -0.367 56.044 56.287 0.206 0.000 0.901 60 K CB 0.946 33.560 32.500 0.191 0.000 1.089 60 K HN 0.641 nan 8.250 nan 0.000 0.476 61 L N 2.005 123.278 121.223 0.084 0.000 2.046 61 L HA -0.260 4.078 4.340 -0.003 0.000 0.208 61 L C 1.730 178.634 176.870 0.057 0.000 1.077 61 L CA 1.480 56.352 54.840 0.052 0.000 0.747 61 L CB -0.713 41.334 42.059 -0.021 0.000 0.896 61 L HN 0.687 nan 8.230 nan 0.000 0.432 62 N N -0.075 118.657 118.700 0.054 0.000 2.550 62 N HA -0.078 4.660 4.740 -0.003 0.000 0.186 62 N C 0.288 175.832 175.510 0.057 0.000 1.110 62 N CA 0.636 53.716 53.050 0.049 0.000 0.912 62 N CB -0.071 38.442 38.487 0.043 0.000 0.968 62 N HN 0.326 nan 8.380 nan 0.000 0.448 63 K N 0.196 120.639 120.400 0.072 0.000 2.221 63 K HA 0.304 4.622 4.320 -0.003 0.000 0.243 63 K C -0.402 176.239 176.600 0.068 0.000 0.968 63 K CA -0.882 55.448 56.287 0.071 0.000 0.846 63 K CB 1.736 34.288 32.500 0.087 0.000 1.141 63 K HN -0.020 nan 8.250 nan 0.000 0.434 64 K N 1.016 121.451 120.400 0.058 0.000 2.436 64 K HA -0.005 4.313 4.320 -0.003 0.000 0.275 64 K C 1.109 177.743 176.600 0.056 0.000 0.999 64 K CA -0.273 56.045 56.287 0.052 0.000 0.980 64 K CB 0.725 33.251 32.500 0.044 0.000 0.919 64 K HN 0.287 nan 8.250 nan 0.000 0.484 65 V N 2.643 122.589 119.914 0.055 0.000 2.343 65 V HA -0.258 3.860 4.120 -0.003 0.000 0.247 65 V C 2.061 178.183 176.094 0.047 0.000 1.051 65 V CA 1.988 64.324 62.300 0.060 0.000 1.036 65 V CB -0.556 31.305 31.823 0.063 0.000 0.654 65 V HN 0.899 nan 8.190 nan 0.000 0.451 66 T N -0.379 114.202 114.554 0.045 0.000 2.759 66 T HA -0.186 4.162 4.350 -0.003 0.000 0.269 66 T C 1.056 175.773 174.700 0.029 0.000 1.042 66 T CA 1.232 63.353 62.100 0.037 0.000 1.140 66 T CB -0.214 68.676 68.868 0.036 0.000 0.864 66 T HN 0.571 nan 8.240 nan 0.000 0.455 67 Q N 1.475 121.296 119.800 0.036 0.000 2.842 67 Q HA 0.372 4.710 4.340 -0.003 0.000 0.323 67 Q C -0.779 175.253 176.000 0.054 0.000 1.111 67 Q CA -0.056 55.771 55.803 0.041 0.000 1.047 67 Q CB 0.658 29.421 28.738 0.042 0.000 1.280 67 Q HN 0.495 nan 8.270 nan 0.000 0.475 68 Q N 0.522 120.348 119.800 0.043 0.000 2.295 68 Q HA 0.066 4.404 4.340 -0.003 0.000 0.268 68 Q C -0.878 175.146 176.000 0.040 0.000 1.010 68 Q CA -0.497 55.349 55.803 0.072 0.000 0.856 68 Q CB 1.728 30.496 28.738 0.049 0.000 1.349 68 Q HN 0.243 nan 8.270 nan 0.000 0.412 69 D N 1.194 121.664 120.400 0.117 0.000 2.430 69 D HA -0.056 4.582 4.640 -0.003 0.000 0.260 69 D C -0.242 176.117 176.300 0.099 0.000 1.244 69 D CA 0.377 54.446 54.000 0.114 0.000 0.986 69 D CB -0.022 40.870 40.800 0.153 0.000 0.925 69 D HN 0.181 nan 8.370 nan 0.000 0.506 70 V N 1.698 121.566 119.914 -0.076 0.000 2.555 70 V HA -0.170 3.948 4.120 -0.003 0.000 0.299 70 V C 1.067 177.125 176.094 -0.060 0.000 1.012 70 V CA 0.209 62.370 62.300 -0.231 0.000 1.180 70 V CB -0.137 31.446 31.823 -0.401 0.000 0.887 70 V HN 0.295 nan 8.190 nan 0.000 0.476 71 K N 5.538 125.944 120.400 0.011 0.000 2.569 71 K HA -0.077 4.241 4.320 -0.003 0.000 0.280 71 K C 0.238 176.819 176.600 -0.032 0.000 0.984 71 K CA 0.304 56.592 56.287 0.002 0.000 1.064 71 K CB 0.251 32.751 32.500 -0.000 0.000 0.866 71 K HN 0.671 nan 8.250 nan 0.000 0.492 72 K N 4.495 124.887 120.400 -0.012 0.000 2.253 72 K HA 0.080 4.398 4.320 -0.003 0.000 0.277 72 K C -0.851 175.743 176.600 -0.011 0.000 1.053 72 K CA -0.305 55.975 56.287 -0.011 0.000 0.892 72 K CB 0.593 33.094 32.500 0.001 0.000 1.102 72 K HN 0.820 nan 8.250 nan 0.000 0.469 73 E N 2.661 122.853 120.200 -0.013 0.000 2.439 73 E HA 0.141 4.489 4.350 -0.003 0.000 0.279 73 E C -1.711 174.886 176.600 -0.005 0.000 1.077 73 E CA -1.046 55.347 56.400 -0.011 0.000 0.849 73 E CB 1.131 30.820 29.700 -0.018 0.000 1.408 73 E HN 0.546 nan 8.360 nan 0.000 0.457 74 N N 1.248 119.946 118.700 -0.003 0.000 2.461 74 N HA 0.345 5.083 4.740 -0.003 0.000 0.284 74 N C -2.423 173.085 175.510 -0.003 0.000 1.049 74 N CA -1.280 51.771 53.050 0.001 0.000 0.889 74 N CB 1.658 40.148 38.487 0.005 0.000 1.365 74 N HN 0.421 nan 8.380 nan 0.000 0.499 75 P HA 0.231 nan 4.420 nan 0.000 0.276 75 P C -0.616 176.686 177.300 0.004 0.000 1.252 75 P CA -0.467 62.633 63.100 0.001 0.000 0.802 75 P CB 1.581 33.273 31.700 -0.014 0.000 1.035 76 L N 2.091 123.334 121.223 0.033 0.000 2.369 76 L HA 0.105 4.443 4.340 -0.003 0.000 0.279 76 L C 0.958 177.850 176.870 0.037 0.000 1.108 76 L CA -0.357 54.496 54.840 0.022 0.000 0.852 76 L CB 0.140 42.268 42.059 0.116 0.000 1.169 76 L HN 0.264 nan 8.230 nan 0.000 0.452 77 Q N 4.270 124.009 119.800 -0.103 0.000 2.288 77 Q HA 0.441 4.779 4.340 -0.003 0.000 0.258 77 Q C -0.923 174.937 176.000 -0.233 0.000 0.957 77 Q CA 0.239 55.995 55.803 -0.080 0.000 0.919 77 Q CB 1.298 29.988 28.738 -0.081 0.000 1.185 77 Q HN 0.322 nan 8.270 nan 0.000 0.408 78 F N 0.610 120.581 119.950 0.034 0.000 2.588 78 F HA 0.423 4.948 4.527 -0.003 0.000 0.310 78 F C 0.158 176.007 175.800 0.081 0.000 1.082 78 F CA -0.876 57.178 58.000 0.090 0.000 0.929 78 F CB 2.010 41.087 39.000 0.129 0.000 1.254 78 F HN 0.137 nan 8.300 nan 0.000 0.455 79 K N 2.280 122.849 120.400 0.282 0.000 2.358 79 K HA 0.340 4.658 4.320 -0.003 0.000 0.260 79 K C -1.437 175.343 176.600 0.300 0.000 0.956 79 K CA -0.682 55.725 56.287 0.200 0.000 0.834 79 K CB 1.820 34.353 32.500 0.056 0.000 1.102 79 K HN 0.458 nan 8.250 nan 0.000 0.431 80 F N 4.912 124.967 119.950 0.175 0.000 2.438 80 F HA 0.237 4.762 4.527 -0.003 0.000 0.360 80 F C -0.142 175.805 175.800 0.245 0.000 1.118 80 F CA 0.029 58.164 58.000 0.224 0.000 1.164 80 F CB 0.302 39.362 39.000 0.100 0.000 1.131 80 F HN 0.330 nan 8.300 nan 0.000 0.527 81 R N 3.836 124.338 120.500 0.003 0.000 2.799 81 R HA 0.617 4.955 4.340 -0.003 0.000 0.270 81 R C -1.207 175.034 176.300 -0.099 0.000 1.010 81 R CA -1.212 54.909 56.100 0.036 0.000 0.916 81 R CB 1.447 31.814 30.300 0.111 0.000 1.228 81 R HN 0.589 nan 8.270 nan 0.000 0.469 82 A N 1.436 123.995 122.820 -0.434 0.000 2.404 82 A HA 0.181 4.499 4.320 -0.003 0.000 0.273 82 A C 0.973 178.234 177.584 -0.538 0.000 1.144 82 A CA -0.011 51.469 52.037 -0.928 0.000 0.806 82 A CB 0.392 18.351 19.000 -1.735 0.000 1.080 82 A HN 0.767 nan 8.150 nan 0.000 0.509 83 K N 1.647 121.654 120.400 -0.655 0.000 2.211 83 K HA 0.169 4.487 4.320 -0.003 0.000 0.201 83 K C -0.789 175.263 176.600 -0.913 0.000 1.052 83 K CA 0.787 56.478 56.287 -0.993 0.000 0.973 83 K CB 0.085 31.539 32.500 -1.744 0.000 0.766 83 K HN 0.680 nan 8.250 nan 0.000 0.466 84 F N -0.447 119.471 119.950 -0.053 0.000 2.546 84 F HA 0.410 4.935 4.527 -0.003 0.000 0.320 84 F C -0.368 175.579 175.800 0.245 0.000 1.076 84 F CA -1.235 56.900 58.000 0.225 0.000 0.928 84 F CB 1.095 40.247 39.000 0.254 0.000 1.189 84 F HN -0.288 nan 8.300 nan 0.000 0.465 85 F N 2.275 122.437 119.950 0.354 0.000 2.458 85 F HA 0.577 5.102 4.527 -0.003 0.000 0.330 85 F C -2.106 173.847 175.800 0.255 0.000 1.082 85 F CA -2.695 55.434 58.000 0.214 0.000 0.995 85 F CB 1.086 40.106 39.000 0.033 0.000 1.170 85 F HN 0.167 nan 8.300 nan 0.000 0.478 86 P HA 0.145 nan 4.420 nan 0.000 0.274 86 P C -0.102 177.360 177.300 0.270 0.000 1.231 86 P CA -0.148 63.100 63.100 0.246 0.000 0.790 86 P CB 1.175 32.846 31.700 -0.048 0.000 0.951 87 E N 0.065 120.417 120.200 0.253 0.000 2.150 87 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 87 E C 0.278 176.958 176.600 0.133 0.000 0.985 87 E CA 1.152 57.676 56.400 0.207 0.000 0.814 87 E CB 0.149 29.960 29.700 0.185 0.000 0.752 87 E HN 0.486 nan 8.360 nan 0.000 0.466 88 D N -0.774 119.685 120.400 0.098 0.000 2.736 88 D HA 0.065 4.703 4.640 -0.003 0.000 0.243 88 D C 0.644 176.949 176.300 0.008 0.000 1.304 88 D CA -0.329 53.693 54.000 0.037 0.000 0.934 88 D CB 1.958 42.775 40.800 0.030 0.000 1.382 88 D HN -0.256 nan 8.370 nan 0.000 0.571 89 V N 3.099 122.992 119.914 -0.036 0.000 2.255 89 V HA -0.237 3.881 4.120 -0.003 0.000 0.247 89 V C 2.216 178.279 176.094 -0.051 0.000 1.051 89 V CA 2.643 64.895 62.300 -0.079 0.000 1.018 89 V CB -0.453 31.324 31.823 -0.076 0.000 0.641 89 V HN 0.741 nan 8.190 nan 0.000 0.445 90 S N -1.189 114.491 115.700 -0.032 0.000 2.555 90 S HA -0.096 4.372 4.470 -0.003 0.000 0.230 90 S C 1.492 176.096 174.600 0.007 0.000 0.978 90 S CA 1.146 59.336 58.200 -0.016 0.000 0.934 90 S CB -0.136 63.051 63.200 -0.022 0.000 0.766 90 S HN 0.760 nan 8.310 nan 0.000 0.533 91 E N 0.162 120.374 120.200 0.019 0.000 2.562 91 E HA 0.143 4.491 4.350 -0.003 0.000 0.214 91 E C 0.753 177.404 176.600 0.084 0.000 0.979 91 E CA 0.042 56.467 56.400 0.043 0.000 1.002 91 E CB 0.429 30.150 29.700 0.035 0.000 1.048 91 E HN 0.601 nan 8.360 nan 0.000 0.488 92 E N -0.283 119.978 120.200 0.101 0.000 2.603 92 E HA 0.161 4.509 4.350 -0.003 0.000 0.224 92 E C -0.162 176.583 176.600 0.242 0.000 0.896 92 E CA 0.016 56.547 56.400 0.218 0.000 1.224 92 E CB 1.091 30.980 29.700 0.314 0.000 1.206 92 E HN 0.096 nan 8.360 nan 0.000 0.576 93 L N 2.394 123.664 121.223 0.078 0.000 2.297 93 L HA 0.433 4.771 4.340 -0.003 0.000 0.277 93 L C 0.823 177.738 176.870 0.075 0.000 1.040 93 L CA -0.201 54.667 54.840 0.046 0.000 0.867 93 L CB 0.642 42.630 42.059 -0.118 0.000 1.244 93 L HN 0.014 nan 8.230 nan 0.000 0.433 94 I N 0.188 120.830 120.570 0.121 0.000 2.499 94 I HA 0.011 4.179 4.170 -0.003 0.000 0.243 94 I C 0.957 177.118 176.117 0.073 0.000 1.085 94 I CA 0.130 61.487 61.300 0.095 0.000 1.422 94 I CB -0.016 38.054 38.000 0.117 0.000 1.165 94 I HN 0.588 nan 8.210 nan 0.000 0.440 95 Q N 2.274 122.122 119.800 0.080 0.000 2.311 95 Q HA -0.009 4.329 4.340 -0.003 0.000 0.272 95 Q C 0.597 176.629 176.000 0.053 0.000 1.012 95 Q CA 0.077 55.913 55.803 0.055 0.000 0.891 95 Q CB 0.751 29.515 28.738 0.043 0.000 1.201 95 Q HN 0.328 nan 8.270 nan 0.000 0.391 96 E N 1.677 121.897 120.200 0.033 0.000 2.331 96 E HA -0.206 4.142 4.350 -0.003 0.000 0.199 96 E C 1.352 177.975 176.600 0.039 0.000 1.008 96 E CA 0.468 56.885 56.400 0.027 0.000 0.843 96 E CB 0.092 29.797 29.700 0.007 0.000 0.761 96 E HN 0.577 nan 8.360 nan 0.000 0.507 97 I N 1.078 121.670 120.570 0.037 0.000 2.277 97 I HA -0.144 4.024 4.170 -0.003 0.000 0.243 97 I C 1.838 178.014 176.117 0.099 0.000 1.094 97 I CA 1.361 62.684 61.300 0.038 0.000 1.393 97 I CB -0.669 37.324 38.000 -0.012 0.000 1.078 97 I HN -0.000 nan 8.210 nan 0.000 0.417 98 T N 1.125 115.756 114.554 0.129 0.000 2.977 98 T HA -0.163 4.185 4.350 -0.003 0.000 0.271 98 T C 1.709 176.622 174.700 0.355 0.000 1.105 98 T CA 1.034 63.309 62.100 0.292 0.000 1.116 98 T CB -0.095 68.944 68.868 0.285 0.000 0.878 98 T HN 0.481 nan 8.240 nan 0.000 0.509 99 Q N 0.723 120.647 119.800 0.207 0.000 2.134 99 Q HA 0.024 4.362 4.340 -0.003 0.000 0.195 99 Q C 2.638 178.783 176.000 0.240 0.000 0.958 99 Q CA 0.666 56.582 55.803 0.188 0.000 0.840 99 Q CB -0.109 28.681 28.738 0.086 0.000 0.918 99 Q HN 0.582 nan 8.270 nan 0.000 0.467 100 R N 0.660 121.263 120.500 0.172 0.000 2.189 100 R HA -0.033 4.305 4.340 -0.003 0.000 0.223 100 R C 1.941 178.406 176.300 0.274 0.000 1.092 100 R CA 0.875 57.097 56.100 0.203 0.000 0.989 100 R CB -0.399 29.959 30.300 0.096 0.000 0.876 100 R HN 0.172 nan 8.270 nan 0.000 0.457 101 L N -0.157 121.208 121.223 0.237 0.000 2.109 101 L HA -0.031 4.307 4.340 -0.003 0.000 0.207 101 L C 2.066 179.022 176.870 0.144 0.000 1.086 101 L CA 1.150 56.107 54.840 0.195 0.000 0.760 101 L CB -0.282 41.911 42.059 0.223 0.000 0.910 101 L HN 0.100 nan 8.230 nan 0.000 0.437 102 F N -0.846 119.192 119.950 0.146 0.000 2.187 102 F HA -0.210 4.315 4.527 -0.003 0.000 0.295 102 F C 2.340 178.221 175.800 0.135 0.000 1.091 102 F CA 1.306 59.341 58.000 0.059 0.000 1.308 102 F CB -0.365 38.626 39.000 -0.015 0.000 1.030 102 F HN -0.033 nan 8.300 nan 0.000 0.487 103 F N 0.837 120.925 119.950 0.230 0.000 2.091 103 F HA -0.260 4.265 4.527 -0.003 0.000 0.299 103 F C 1.876 177.693 175.800 0.028 0.000 1.103 103 F CA 1.769 59.842 58.000 0.121 0.000 1.228 103 F CB -0.754 38.261 39.000 0.024 0.000 0.984 103 F HN -0.124 nan 8.300 nan 0.000 0.477 104 L N -0.103 121.045 121.223 -0.125 0.000 2.027 104 L HA -0.221 4.118 4.340 -0.003 0.000 0.206 104 L C 2.691 179.446 176.870 -0.192 0.000 1.074 104 L CA 1.852 56.533 54.840 -0.264 0.000 0.745 104 L CB -0.995 41.052 42.059 -0.020 0.000 0.898 104 L HN 0.279 nan 8.230 nan 0.000 0.433 105 Q N -0.109 119.643 119.800 -0.082 0.000 2.124 105 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 105 Q C 2.191 178.190 176.000 -0.001 0.000 0.977 105 Q CA 1.508 57.274 55.803 -0.061 0.000 0.850 105 Q CB 0.160 28.822 28.738 -0.127 0.000 0.901 105 Q HN 0.347 nan 8.270 nan 0.000 0.429 106 V N 0.816 120.774 119.914 0.073 0.000 2.453 106 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 106 V C 2.242 178.386 176.094 0.083 0.000 1.048 106 V CA 1.908 64.312 62.300 0.174 0.000 1.049 106 V CB -0.458 31.598 31.823 0.390 0.000 0.672 106 V HN 0.342 nan 8.190 nan 0.000 0.457 107 K N 0.407 120.760 120.400 -0.077 0.000 2.211 107 K HA -0.220 4.098 4.320 -0.003 0.000 0.203 107 K C 2.104 178.632 176.600 -0.120 0.000 1.050 107 K CA 1.705 57.906 56.287 -0.143 0.000 0.945 107 K CB -0.048 32.077 32.500 -0.626 0.000 0.732 107 K HN 0.558 nan 8.250 nan 0.000 0.451 108 E N -0.256 119.869 120.200 -0.125 0.000 2.106 108 E HA -0.146 4.203 4.350 -0.003 0.000 0.192 108 E C 1.722 178.280 176.600 -0.070 0.000 0.984 108 E CA 0.936 57.278 56.400 -0.096 0.000 0.806 108 E CB -0.068 29.581 29.700 -0.085 0.000 0.750 108 E HN 0.449 nan 8.360 nan 0.000 0.458 109 A N 1.111 123.901 122.820 -0.050 0.000 1.930 109 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 109 A C 2.098 179.646 177.584 -0.060 0.000 1.175 109 A CA 0.838 52.842 52.037 -0.055 0.000 0.627 109 A CB -0.367 18.605 19.000 -0.047 0.000 0.815 109 A HN 0.268 nan 8.150 nan 0.000 0.443 110 I N -0.556 119.991 120.570 -0.037 0.000 2.163 110 I HA -0.187 3.981 4.170 -0.003 0.000 0.240 110 I C 2.384 178.450 176.117 -0.084 0.000 1.081 110 I CA 1.156 62.422 61.300 -0.057 0.000 1.353 110 I CB -1.149 36.842 38.000 -0.014 0.000 1.054 110 I HN 0.204 nan 8.210 nan 0.000 0.407 111 L N 1.049 122.227 121.223 -0.074 0.000 2.013 111 L HA -0.206 4.132 4.340 -0.003 0.000 0.212 111 L C 1.795 178.612 176.870 -0.089 0.000 1.073 111 L CA 1.723 56.509 54.840 -0.090 0.000 0.753 111 L CB -1.264 40.742 42.059 -0.089 0.000 0.890 111 L HN 0.293 nan 8.230 nan 0.000 0.432 112 N N 0.309 118.960 118.700 -0.081 0.000 2.501 112 N HA -0.080 4.658 4.740 -0.003 0.000 0.195 112 N C -0.072 175.389 175.510 -0.082 0.000 1.213 112 N CA 0.449 53.452 53.050 -0.077 0.000 0.864 112 N CB -0.263 38.180 38.487 -0.073 0.000 0.999 112 N HN 0.310 nan 8.380 nan 0.000 0.454 113 D N -0.382 119.964 120.400 -0.090 0.000 3.077 113 D HA -0.202 4.436 4.640 -0.003 0.000 0.217 113 D C 0.584 176.821 176.300 -0.105 0.000 1.162 113 D CA 0.831 54.776 54.000 -0.091 0.000 0.943 113 D CB -0.892 39.864 40.800 -0.073 0.000 1.122 113 D HN 0.552 nan 8.370 nan 0.000 0.413 114 E N -0.205 119.929 120.200 -0.110 0.000 2.158 114 E HA -0.007 4.341 4.350 -0.003 0.000 0.191 114 E C 1.026 177.539 176.600 -0.144 0.000 0.982 114 E CA 0.518 56.837 56.400 -0.135 0.000 0.823 114 E CB 0.560 30.188 29.700 -0.120 0.000 0.766 114 E HN 0.348 nan 8.360 nan 0.000 0.468 115 I N 2.055 122.559 120.570 -0.111 0.000 2.405 115 I HA 0.096 4.264 4.170 -0.003 0.000 0.280 115 I C -0.330 175.739 176.117 -0.079 0.000 1.027 115 I CA -0.959 60.289 61.300 -0.086 0.000 1.161 115 I CB -0.067 37.899 38.000 -0.057 0.000 1.300 115 I HN 0.050 nan 8.210 nan 0.000 0.463 116 Y N 6.409 126.614 120.300 -0.158 0.000 2.993 116 Y HA -0.083 4.465 4.550 -0.003 0.000 0.340 116 Y C 0.004 175.842 175.900 -0.103 0.000 1.273 116 Y CA 0.665 58.682 58.100 -0.137 0.000 1.545 116 Y CB 0.446 38.814 38.460 -0.153 0.000 1.275 116 Y HN 0.681 nan 8.280 nan 0.000 0.617 117 C N 9.396 127.939 119.300 -1.262 0.000 2.642 117 C HA 0.521 4.979 4.460 -0.003 0.000 0.344 117 C C -2.600 171.823 174.990 -0.947 0.000 1.110 117 C CA -1.614 56.864 59.018 -0.899 0.000 1.298 117 C CB 0.745 28.216 27.740 -0.449 0.000 1.827 117 C HN 0.841 nan 8.230 nan 0.000 0.467 118 P HA 0.256 nan 4.420 nan 0.000 0.272 118 P C -1.913 175.262 177.300 -0.210 0.000 1.230 118 P CA -0.930 62.011 63.100 -0.266 0.000 0.788 118 P CB 0.602 32.257 31.700 -0.075 0.000 0.949 119 P HA -0.206 nan 4.420 nan 0.000 0.217 119 P C 1.151 178.389 177.300 -0.104 0.000 1.150 119 P CA 1.670 64.677 63.100 -0.155 0.000 0.832 119 P CB -0.011 31.555 31.700 -0.223 0.000 0.787 120 E N 0.368 120.532 120.200 -0.061 0.000 2.017 120 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 120 E C 1.872 178.390 176.600 -0.137 0.000 0.997 120 E CA 1.712 58.078 56.400 -0.057 0.000 0.804 120 E CB -2.202 27.481 29.700 -0.028 0.000 0.757 120 E HN 0.156 nan 8.360 nan 0.000 0.448 121 T N 1.867 116.332 114.554 -0.149 0.000 2.737 121 T HA -0.101 4.247 4.350 -0.003 0.000 0.269 121 T C 2.048 176.625 174.700 -0.204 0.000 1.040 121 T CA 2.045 64.034 62.100 -0.185 0.000 1.142 121 T CB -0.448 68.311 68.868 -0.182 0.000 0.861 121 T HN 0.458 nan 8.240 nan 0.000 0.456 122 A N 1.080 123.773 122.820 -0.211 0.000 1.851 122 A HA -0.073 4.245 4.320 -0.003 0.000 0.216 122 A C 2.617 180.090 177.584 -0.186 0.000 1.195 122 A CA 1.587 53.496 52.037 -0.214 0.000 0.622 122 A CB -1.226 17.615 19.000 -0.265 0.000 0.831 122 A HN 0.321 nan 8.150 nan 0.000 0.444 123 V N -0.341 119.465 119.914 -0.181 0.000 2.250 123 V HA -0.296 3.822 4.120 -0.003 0.000 0.250 123 V C 2.530 178.517 176.094 -0.180 0.000 1.060 123 V CA 2.300 64.525 62.300 -0.125 0.000 1.030 123 V CB -0.813 31.007 31.823 -0.005 0.000 0.643 123 V HN 0.577 nan 8.190 nan 0.000 0.445 124 L N -0.621 120.415 121.223 -0.311 0.000 1.971 124 L HA -0.212 4.126 4.340 -0.003 0.000 0.215 124 L C 2.243 179.028 176.870 -0.143 0.000 1.072 124 L CA 2.014 56.600 54.840 -0.423 0.000 0.758 124 L CB -0.654 41.161 42.059 -0.406 0.000 0.889 124 L HN 0.229 nan 8.230 nan 0.000 0.433 125 L N -1.105 120.079 121.223 -0.064 0.000 2.079 125 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 125 L C 2.586 179.640 176.870 0.308 0.000 1.081 125 L CA 1.232 56.125 54.840 0.089 0.000 0.752 125 L CB -0.844 41.132 42.059 -0.139 0.000 0.896 125 L HN 0.403 nan 8.230 nan 0.000 0.433 126 A N -0.048 122.836 122.820 0.106 0.000 1.902 126 A HA -0.232 4.086 4.320 -0.003 0.000 0.217 126 A C 2.550 180.184 177.584 0.084 0.000 1.181 126 A CA 1.908 53.994 52.037 0.082 0.000 0.623 126 A CB -0.761 18.221 19.000 -0.031 0.000 0.818 126 A HN 0.519 nan 8.150 nan 0.000 0.443 127 S N -1.002 114.722 115.700 0.041 0.000 2.370 127 S HA -0.257 4.211 4.470 -0.003 0.000 0.226 127 S C 1.891 176.511 174.600 0.033 0.000 1.033 127 S CA 1.698 59.935 58.200 0.061 0.000 1.011 127 S CB -0.936 62.337 63.200 0.121 0.000 0.852 127 S HN 0.619 nan 8.310 nan 0.000 0.457 128 Y N 1.829 122.230 120.300 0.169 0.000 2.373 128 Y HA 0.173 4.721 4.550 -0.003 0.000 0.293 128 Y C 2.915 178.890 175.900 0.126 0.000 1.129 128 Y CA 0.461 58.616 58.100 0.092 0.000 1.226 128 Y CB -0.496 38.048 38.460 0.140 0.000 1.000 128 Y HN 0.445 nan 8.280 nan 0.000 0.549 129 A N 0.055 123.057 122.820 0.304 0.000 1.841 129 A HA -0.182 4.136 4.320 -0.003 0.000 0.214 129 A C 2.406 180.057 177.584 0.110 0.000 1.195 129 A CA 1.910 54.069 52.037 0.203 0.000 0.611 129 A CB -1.414 17.657 19.000 0.119 0.000 0.835 129 A HN 0.332 nan 8.150 nan 0.000 0.443 130 V N -0.800 119.144 119.914 0.049 0.000 2.332 130 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 130 V C 2.381 178.446 176.094 -0.047 0.000 1.055 130 V CA 2.992 65.300 62.300 0.014 0.000 1.038 130 V CB -1.142 30.558 31.823 -0.204 0.000 0.651 130 V HN 0.585 nan 8.190 nan 0.000 0.450 131 Q N 1.366 121.110 119.800 -0.094 0.000 2.181 131 Q HA -0.083 4.255 4.340 -0.003 0.000 0.205 131 Q C 2.056 178.121 176.000 0.109 0.000 0.980 131 Q CA 2.586 58.450 55.803 0.100 0.000 0.862 131 Q CB -0.825 28.061 28.738 0.247 0.000 0.905 131 Q HN 0.822 nan 8.270 nan 0.000 0.429 132 A N -0.130 122.709 122.820 0.032 0.000 2.021 132 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 132 A C 1.981 179.529 177.584 -0.060 0.000 1.163 132 A CA 1.241 53.242 52.037 -0.061 0.000 0.676 132 A CB -0.346 18.515 19.000 -0.232 0.000 0.818 132 A HN 0.357 nan 8.150 nan 0.000 0.453 133 K N -1.967 118.404 120.400 -0.047 0.000 2.166 133 K HA 0.013 4.331 4.320 -0.003 0.000 0.201 133 K C 1.062 177.484 176.600 -0.297 0.000 1.052 133 K CA 0.914 57.085 56.287 -0.193 0.000 0.969 133 K CB -0.046 32.287 32.500 -0.277 0.000 0.761 133 K HN 0.503 nan 8.250 nan 0.000 0.459 134 Y N -0.066 120.268 120.300 0.056 0.000 2.442 134 Y HA 0.257 4.804 4.550 -0.004 0.000 0.250 134 Y C 1.073 177.102 175.900 0.217 0.000 1.113 134 Y CA 0.241 58.426 58.100 0.141 0.000 1.273 134 Y CB 1.072 39.595 38.460 0.105 0.000 1.138 134 Y HN 0.324 nan 8.280 nan 0.000 0.522 135 G N 0.479 109.467 108.800 0.313 0.000 2.584 135 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.229 135 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.229 135 G C -1.104 174.045 174.900 0.415 0.000 1.320 135 G CA -0.533 44.740 45.100 0.289 0.000 0.891 135 G HN 0.095 nan 8.290 nan 0.000 0.573 136 D N 0.165 120.747 120.400 0.303 0.000 2.458 136 D HA 0.381 5.019 4.640 -0.003 0.000 0.243 136 D C 0.526 176.973 176.300 0.245 0.000 1.146 136 D CA 0.223 54.377 54.000 0.257 0.000 0.877 136 D CB 0.374 41.266 40.800 0.152 0.000 1.176 136 D HN 0.550 nan 8.370 nan 0.000 0.461 137 Y N 3.023 123.247 120.300 -0.126 0.000 2.610 137 Y HA 0.070 4.618 4.550 -0.002 0.000 0.332 137 Y C -0.019 175.877 175.900 -0.007 0.000 1.201 137 Y CA 0.265 58.211 58.100 -0.256 0.000 1.465 137 Y CB 0.364 38.415 38.460 -0.681 0.000 1.283 137 Y HN 0.221 nan 8.280 nan 0.000 0.563 138 N N 5.351 123.587 118.700 -0.774 0.000 2.519 138 N HA 0.091 4.829 4.740 -0.003 0.000 0.286 138 N C 0.087 174.996 175.510 -1.001 0.000 1.079 138 N CA -0.495 52.107 53.050 -0.746 0.000 0.878 138 N CB 1.317 39.522 38.487 -0.469 0.000 1.375 138 N HN 0.856 nan 8.380 nan 0.000 0.514 139 K N 1.970 121.908 120.400 -0.770 0.000 2.362 139 K HA -0.112 4.206 4.320 -0.003 0.000 0.202 139 K C 0.416 176.823 176.600 -0.322 0.000 1.045 139 K CA 1.341 57.365 56.287 -0.437 0.000 0.936 139 K CB 0.289 32.703 32.500 -0.144 0.000 0.747 139 K HN 0.367 nan 8.250 nan 0.000 0.467 140 E N 0.838 120.836 120.200 -0.338 0.000 2.140 140 E HA 0.027 4.375 4.350 -0.003 0.000 0.191 140 E C 2.095 178.520 176.600 -0.292 0.000 0.973 140 E CA 0.813 57.065 56.400 -0.246 0.000 0.829 140 E CB -0.046 29.538 29.700 -0.194 0.000 0.781 140 E HN 0.455 nan 8.360 nan 0.000 0.466 141 I N 0.684 120.968 120.570 -0.478 0.000 2.400 141 I HA -0.109 4.059 4.170 -0.003 0.000 0.248 141 I C 0.610 176.397 176.117 -0.550 0.000 1.109 141 I CA 0.702 61.669 61.300 -0.554 0.000 1.425 141 I CB 0.010 37.525 38.000 -0.807 0.000 1.094 141 I HN -0.021 nan 8.210 nan 0.000 0.425 142 H N 3.064 121.910 119.070 -0.372 0.000 2.680 142 H HA 0.416 4.971 4.556 -0.002 0.000 0.260 142 H C -0.398 174.713 175.328 -0.362 0.000 1.328 142 H CA -0.372 55.382 56.048 -0.489 0.000 1.269 142 H CB -0.059 29.050 29.762 -1.088 0.000 1.446 142 H HN 0.189 nan 8.280 nan 0.000 0.527 143 K N 2.048 122.414 120.400 -0.057 0.000 2.102 143 K HA 0.260 4.578 4.320 -0.003 0.000 0.244 143 K C -2.364 174.309 176.600 0.121 0.000 1.021 143 K CA -1.738 54.556 56.287 0.011 0.000 0.913 143 K CB 0.232 32.736 32.500 0.007 0.000 1.062 143 K HN 0.193 nan 8.250 nan 0.000 0.485 144 P HA -0.153 nan 4.420 nan 0.000 0.259 144 P C 0.386 177.793 177.300 0.178 0.000 1.155 144 P CA 1.404 64.599 63.100 0.158 0.000 0.759 144 P CB 0.088 31.846 31.700 0.096 0.000 0.753 145 G N 2.865 111.799 108.800 0.222 0.000 2.176 145 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.232 145 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.232 145 G C 0.800 175.805 174.900 0.176 0.000 0.986 145 G CA 0.259 45.455 45.100 0.160 0.000 0.643 145 G HN 0.649 nan 8.290 nan 0.000 0.522 146 Y N -0.021 120.304 120.300 0.040 0.000 2.446 146 Y HA 0.342 4.891 4.550 -0.002 0.000 0.287 146 Y C 1.508 177.362 175.900 -0.076 0.000 1.159 146 Y CA 0.965 59.063 58.100 -0.004 0.000 1.297 146 Y CB -0.035 38.424 38.460 -0.002 0.000 0.974 146 Y HN 0.235 nan 8.280 nan 0.000 0.557 147 L N 1.100 122.051 121.223 -0.454 0.000 3.096 147 L HA 0.474 4.812 4.340 -0.003 0.000 0.247 147 L C 1.229 178.012 176.870 -0.144 0.000 1.321 147 L CA 0.028 54.609 54.840 -0.431 0.000 1.044 147 L CB 0.383 42.084 42.059 -0.597 0.000 1.434 147 L HN 0.381 nan 8.230 nan 0.000 0.533 148 A N -0.200 122.590 122.820 -0.049 0.000 1.993 148 A HA 0.056 4.375 4.320 -0.003 0.000 0.207 148 A C 1.725 179.316 177.584 0.012 0.000 1.224 148 A CA 0.318 52.356 52.037 0.002 0.000 0.749 148 A CB 0.067 19.086 19.000 0.032 0.000 0.884 148 A HN 0.441 nan 8.150 nan 0.000 0.467 149 N N 1.155 119.871 118.700 0.027 0.000 2.463 149 N HA -0.015 4.723 4.740 -0.003 0.000 0.181 149 N C -0.750 174.776 175.510 0.028 0.000 1.078 149 N CA 0.501 53.573 53.050 0.036 0.000 0.902 149 N CB -0.002 38.521 38.487 0.061 0.000 0.970 149 N HN 0.366 nan 8.380 nan 0.000 0.451 150 D N 0.759 121.171 120.400 0.019 0.000 2.264 150 D HA 0.132 4.770 4.640 -0.003 0.000 0.249 150 D C 0.237 176.521 176.300 -0.027 0.000 1.070 150 D CA -0.219 53.788 54.000 0.011 0.000 0.912 150 D CB 1.403 42.226 40.800 0.037 0.000 1.193 150 D HN -0.092 nan 8.370 nan 0.000 0.427 151 R N 2.257 122.736 120.500 -0.035 0.000 2.196 151 R HA 0.325 4.663 4.340 -0.003 0.000 0.340 151 R C 0.119 176.369 176.300 -0.082 0.000 1.043 151 R CA -0.062 56.000 56.100 -0.063 0.000 0.883 151 R CB 0.012 30.277 30.300 -0.058 0.000 1.078 151 R HN 0.437 nan 8.270 nan 0.000 0.462 152 L N 4.014 125.166 121.223 -0.119 0.000 2.685 152 L HA 0.288 4.627 4.340 -0.003 0.000 0.235 152 L C -0.194 176.561 176.870 -0.192 0.000 1.070 152 L CA -0.152 54.608 54.840 -0.133 0.000 0.888 152 L CB 0.228 42.205 42.059 -0.136 0.000 1.203 152 L HN 0.413 nan 8.230 nan 0.000 0.499 153 L N 0.295 121.354 121.223 -0.274 0.000 2.334 153 L HA 0.495 4.833 4.340 -0.003 0.000 0.272 153 L C -2.406 174.313 176.870 -0.251 0.000 1.020 153 L CA -1.724 52.905 54.840 -0.353 0.000 0.812 153 L CB 0.726 42.403 42.059 -0.637 0.000 1.264 153 L HN -0.272 nan 8.230 nan 0.000 0.439 154 P HA 0.211 nan 4.420 nan 0.000 0.282 154 P C 0.357 177.569 177.300 -0.146 0.000 1.274 154 P CA -0.344 62.654 63.100 -0.169 0.000 0.770 154 P CB 0.975 32.569 31.700 -0.178 0.000 0.867 155 Q N 4.087 123.825 119.800 -0.104 0.000 2.165 155 Q HA -0.287 4.052 4.340 -0.003 0.000 0.215 155 Q C 1.894 177.874 176.000 -0.034 0.000 1.010 155 Q CA 2.012 57.777 55.803 -0.063 0.000 0.896 155 Q CB -0.533 28.179 28.738 -0.043 0.000 0.956 155 Q HN 0.272 nan 8.270 nan 0.000 0.413 156 R N -0.715 119.764 120.500 -0.036 0.000 2.261 156 R HA -0.130 4.208 4.340 -0.003 0.000 0.236 156 R C 1.844 178.163 176.300 0.032 0.000 1.141 156 R CA 1.316 57.418 56.100 0.004 0.000 1.001 156 R CB -0.099 30.203 30.300 0.004 0.000 0.866 156 R HN 0.417 nan 8.270 nan 0.000 0.468 157 V N -3.583 116.319 119.914 -0.020 0.000 2.795 157 V HA 0.028 4.146 4.120 -0.003 0.000 0.243 157 V C 1.917 178.095 176.094 0.140 0.000 1.069 157 V CA 0.569 62.877 62.300 0.014 0.000 1.089 157 V CB -0.342 31.375 31.823 -0.178 0.000 0.756 157 V HN 0.127 nan 8.190 nan 0.000 0.471 158 L N 0.417 121.672 121.223 0.053 0.000 2.083 158 L HA -0.103 4.235 4.340 -0.003 0.000 0.209 158 L C 2.826 179.819 176.870 0.204 0.000 1.083 158 L CA 2.143 57.085 54.840 0.171 0.000 0.752 158 L CB -0.597 41.490 42.059 0.047 0.000 0.899 158 L HN 0.408 nan 8.230 nan 0.000 0.433 159 E N -0.135 120.144 120.200 0.132 0.000 2.046 159 E HA -0.223 4.125 4.350 -0.003 0.000 0.190 159 E C 2.123 178.810 176.600 0.145 0.000 0.982 159 E CA 0.892 57.359 56.400 0.112 0.000 0.800 159 E CB -0.070 29.673 29.700 0.071 0.000 0.756 159 E HN 0.519 nan 8.360 nan 0.000 0.449 160 Q N -0.216 119.705 119.800 0.200 0.000 2.437 160 Q HA -0.059 4.279 4.340 -0.003 0.000 0.210 160 Q C -0.290 175.864 176.000 0.257 0.000 0.972 160 Q CA 0.726 56.671 55.803 0.236 0.000 0.903 160 Q CB 0.154 29.085 28.738 0.321 0.000 0.967 160 Q HN 0.271 nan 8.270 nan 0.000 0.486 161 H N -0.992 118.173 119.070 0.158 0.000 3.181 161 H HA 0.228 4.782 4.556 -0.003 0.000 0.331 161 H C -1.051 174.361 175.328 0.140 0.000 0.988 161 H CA -0.595 55.535 56.048 0.137 0.000 1.449 161 H CB 0.806 30.697 29.762 0.214 0.000 1.749 161 H HN -0.129 nan 8.280 nan 0.000 0.501 162 K N 3.896 124.373 120.400 0.129 0.000 3.006 162 K HA 0.224 4.542 4.320 -0.003 0.000 0.262 162 K C -0.195 176.401 176.600 -0.008 0.000 1.289 162 K CA -0.114 56.229 56.287 0.093 0.000 1.245 162 K CB 0.133 32.664 32.500 0.053 0.000 1.614 162 K HN 0.418 nan 8.250 nan 0.000 0.322 163 L N 0.927 122.072 121.223 -0.131 0.000 2.439 163 L HA 0.157 4.495 4.340 -0.003 0.000 0.261 163 L C 1.357 178.112 176.870 -0.193 0.000 1.153 163 L CA -0.423 54.187 54.840 -0.384 0.000 0.808 163 L CB 0.669 42.081 42.059 -1.078 0.000 1.126 163 L HN 0.368 nan 8.230 nan 0.000 0.460 164 T N -1.766 112.705 114.554 -0.138 0.000 2.754 164 T HA 0.172 4.520 4.350 -0.003 0.000 0.286 164 T C 0.960 175.720 174.700 0.101 0.000 0.997 164 T CA -0.615 61.488 62.100 0.005 0.000 0.982 164 T CB 0.912 69.777 68.868 -0.006 0.000 1.027 164 T HN 0.564 nan 8.240 nan 0.000 0.529 165 K N 0.735 121.221 120.400 0.144 0.000 2.009 165 K HA -0.147 4.171 4.320 -0.003 0.000 0.210 165 K C 2.485 179.177 176.600 0.154 0.000 1.049 165 K CA 1.708 58.106 56.287 0.184 0.000 0.929 165 K CB -0.251 32.314 32.500 0.109 0.000 0.714 165 K HN 0.837 nan 8.250 nan 0.000 0.440 166 E N 2.089 122.341 120.200 0.087 0.000 2.058 166 E HA -0.289 4.059 4.350 -0.003 0.000 0.194 166 E C 2.016 178.648 176.600 0.054 0.000 0.997 166 E CA 1.447 57.887 56.400 0.067 0.000 0.801 166 E CB -0.445 29.280 29.700 0.042 0.000 0.746 166 E HN 0.404 nan 8.360 nan 0.000 0.450 167 Q N 0.047 119.844 119.800 -0.005 0.000 2.077 167 Q HA -0.153 4.186 4.340 -0.003 0.000 0.206 167 Q C 2.013 177.985 176.000 -0.047 0.000 0.989 167 Q CA 2.205 57.953 55.803 -0.093 0.000 0.853 167 Q CB -0.310 28.287 28.738 -0.236 0.000 0.907 167 Q HN 0.451 nan 8.270 nan 0.000 0.418 168 W N 0.645 121.949 121.300 0.007 0.000 2.381 168 W HA -0.162 4.495 4.660 -0.004 0.000 0.301 168 W C 2.219 178.736 176.519 -0.004 0.000 1.205 168 W CA 0.782 58.127 57.345 0.000 0.000 1.285 168 W CB 0.047 29.500 29.460 -0.012 0.000 1.133 168 W HN 0.278 nan 8.180 nan 0.000 0.521 169 E N 0.759 121.099 120.200 0.233 0.000 2.118 169 E HA -0.291 4.057 4.350 -0.003 0.000 0.195 169 E C 2.107 178.777 176.600 0.116 0.000 0.992 169 E CA 1.423 57.893 56.400 0.117 0.000 0.804 169 E CB -0.204 29.541 29.700 0.074 0.000 0.741 169 E HN 0.180 nan 8.360 nan 0.000 0.458 170 E N 0.643 120.903 120.200 0.101 0.000 2.051 170 E HA -0.210 4.139 4.350 -0.003 0.000 0.192 170 E C 2.161 178.801 176.600 0.066 0.000 0.991 170 E CA 1.002 57.436 56.400 0.056 0.000 0.799 170 E CB 0.034 29.746 29.700 0.020 0.000 0.748 170 E HN 0.259 nan 8.360 nan 0.000 0.449 171 R N 0.302 120.880 120.500 0.130 0.000 2.073 171 R HA -0.099 4.239 4.340 -0.003 0.000 0.234 171 R C 2.488 178.949 176.300 0.268 0.000 1.134 171 R CA 1.063 57.277 56.100 0.189 0.000 0.952 171 R CB -0.467 30.000 30.300 0.278 0.000 0.850 171 R HN 0.296 nan 8.270 nan 0.000 0.433 172 I N 1.279 121.999 120.570 0.249 0.000 2.179 172 I HA -0.269 3.899 4.170 -0.003 0.000 0.242 172 I C 2.670 178.905 176.117 0.195 0.000 1.088 172 I CA 1.330 62.762 61.300 0.220 0.000 1.357 172 I CB -1.325 36.735 38.000 0.100 0.000 1.051 172 I HN 0.284 nan 8.210 nan 0.000 0.409 173 Q N 1.224 121.100 119.800 0.127 0.000 2.096 173 Q HA -0.264 4.074 4.340 -0.003 0.000 0.204 173 Q C 2.182 178.132 176.000 -0.083 0.000 0.982 173 Q CA 1.827 57.681 55.803 0.086 0.000 0.850 173 Q CB -0.218 28.557 28.738 0.062 0.000 0.901 173 Q HN 0.459 nan 8.270 nan 0.000 0.422 174 N N -0.134 118.493 118.700 -0.123 0.000 2.094 174 N HA -0.201 4.537 4.740 -0.003 0.000 0.191 174 N C 1.367 176.656 175.510 -0.368 0.000 1.023 174 N CA 1.622 54.498 53.050 -0.291 0.000 0.857 174 N CB -0.394 37.888 38.487 -0.342 0.000 1.013 174 N HN 0.364 nan 8.380 nan 0.000 0.426 175 W N 0.312 121.530 121.300 -0.136 0.000 2.436 175 W HA -0.014 4.645 4.660 -0.003 0.000 0.284 175 W C 2.528 178.825 176.519 -0.369 0.000 1.225 175 W CA 0.771 57.970 57.345 -0.243 0.000 1.271 175 W CB -0.666 28.708 29.460 -0.143 0.000 1.114 175 W HN 0.336 nan 8.180 nan 0.000 0.559 176 H N 0.611 119.660 119.070 -0.034 0.000 2.387 176 H HA -0.172 4.382 4.556 -0.003 0.000 0.299 176 H C 1.665 176.952 175.328 -0.069 0.000 1.099 176 H CA 1.676 57.736 56.048 0.021 0.000 1.315 176 H CB 0.147 29.965 29.762 0.093 0.000 1.380 176 H HN 0.204 nan 8.280 nan 0.000 0.513 177 E N 0.065 120.151 120.200 -0.190 0.000 2.268 177 E HA -0.129 4.219 4.350 -0.003 0.000 0.195 177 E C 1.983 178.490 176.600 -0.154 0.000 0.995 177 E CA 0.255 56.525 56.400 -0.215 0.000 0.836 177 E CB 0.146 29.663 29.700 -0.306 0.000 0.763 177 E HN 0.522 nan 8.360 nan 0.000 0.491 178 E N 0.436 120.473 120.200 -0.272 0.000 2.208 178 E HA -0.107 4.241 4.350 -0.003 0.000 0.193 178 E C 1.013 177.555 176.600 -0.097 0.000 0.988 178 E CA 0.764 57.020 56.400 -0.239 0.000 0.828 178 E CB 0.077 29.598 29.700 -0.298 0.000 0.763 178 E HN 0.425 nan 8.360 nan 0.000 0.478 179 H N 0.022 119.183 119.070 0.151 0.000 2.610 179 H HA 0.130 4.684 4.556 -0.003 0.000 0.302 179 H C 0.448 175.877 175.328 0.170 0.000 1.063 179 H CA -0.151 56.008 56.048 0.184 0.000 1.159 179 H CB -0.623 29.269 29.762 0.216 0.000 1.427 179 H HN -0.023 nan 8.280 nan 0.000 0.553 180 R N 0.772 121.379 120.500 0.178 0.000 2.480 180 R HA 0.121 4.459 4.340 -0.003 0.000 0.303 180 R C 0.857 177.243 176.300 0.143 0.000 0.985 180 R CA 1.192 57.377 56.100 0.142 0.000 1.051 180 R CB -0.063 30.287 30.300 0.084 0.000 0.935 180 R HN 0.599 nan 8.270 nan 0.000 0.410 181 G N 3.414 112.299 108.800 0.140 0.000 2.194 181 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.236 181 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.236 181 G C 0.197 175.171 174.900 0.123 0.000 0.987 181 G CA 0.143 45.312 45.100 0.115 0.000 0.635 181 G HN 0.597 nan 8.290 nan 0.000 0.520 182 M N 1.237 120.935 119.600 0.164 0.000 2.243 182 M HA 0.597 5.075 4.480 -0.003 0.000 0.341 182 M C 0.498 176.864 176.300 0.111 0.000 1.130 182 M CA -0.181 55.206 55.300 0.145 0.000 1.162 182 M CB 0.423 33.138 32.600 0.191 0.000 1.497 182 M HN 0.168 nan 8.290 nan 0.000 0.456 183 L N 3.655 124.921 121.223 0.072 0.000 2.357 183 L HA 0.313 4.651 4.340 -0.003 0.000 0.273 183 L C 1.415 178.296 176.870 0.018 0.000 1.080 183 L CA -0.361 54.506 54.840 0.044 0.000 0.803 183 L CB 0.963 43.038 42.059 0.026 0.000 1.174 183 L HN 0.841 nan 8.230 nan 0.000 0.443 184 R N 1.337 121.838 120.500 0.002 0.000 2.136 184 R HA -0.252 4.086 4.340 -0.003 0.000 0.242 184 R C 1.587 177.826 176.300 -0.102 0.000 1.131 184 R CA 2.478 58.549 56.100 -0.048 0.000 0.937 184 R CB 0.047 30.317 30.300 -0.050 0.000 0.863 184 R HN 0.712 nan 8.270 nan 0.000 0.435 185 E N 0.467 120.621 120.200 -0.077 0.000 2.209 185 E HA -0.157 4.191 4.350 -0.003 0.000 0.196 185 E C 1.584 178.134 176.600 -0.084 0.000 0.993 185 E CA 1.470 57.818 56.400 -0.087 0.000 0.819 185 E CB -0.141 29.532 29.700 -0.046 0.000 0.745 185 E HN 0.468 nan 8.360 nan 0.000 0.477 186 D N -0.445 119.922 120.400 -0.055 0.000 2.234 186 D HA -0.048 4.590 4.640 -0.003 0.000 0.205 186 D C 1.845 178.097 176.300 -0.080 0.000 0.962 186 D CA 1.221 55.191 54.000 -0.050 0.000 0.855 186 D CB -0.011 40.782 40.800 -0.011 0.000 0.951 186 D HN 0.238 nan 8.370 nan 0.000 0.500 187 S N 0.101 115.758 115.700 -0.071 0.000 2.414 187 S HA -0.048 4.420 4.470 -0.003 0.000 0.227 187 S C 2.088 176.609 174.600 -0.131 0.000 1.022 187 S CA 0.436 58.607 58.200 -0.048 0.000 0.958 187 S CB -0.190 63.025 63.200 0.026 0.000 0.797 187 S HN 0.141 nan 8.310 nan 0.000 0.493 188 M N 0.367 119.805 119.600 -0.270 0.000 2.193 188 M HA 0.126 4.604 4.480 -0.003 0.000 0.265 188 M C 2.280 178.562 176.300 -0.029 0.000 1.071 188 M CA 1.066 56.132 55.300 -0.390 0.000 1.140 188 M CB -0.362 31.816 32.600 -0.703 0.000 1.369 188 M HN 0.254 nan 8.290 nan 0.000 0.423 189 M N -0.206 119.352 119.600 -0.070 0.000 2.175 189 M HA -0.145 4.333 4.480 -0.003 0.000 0.264 189 M C 1.892 178.135 176.300 -0.094 0.000 1.063 189 M CA 1.537 56.815 55.300 -0.036 0.000 1.119 189 M CB -1.054 31.516 32.600 -0.051 0.000 1.377 189 M HN 0.143 nan 8.290 nan 0.000 0.415 190 E N -0.266 119.810 120.200 -0.207 0.000 2.153 190 E HA -0.210 4.138 4.350 -0.003 0.000 0.194 190 E C 1.805 178.100 176.600 -0.508 0.000 0.988 190 E CA 1.318 57.441 56.400 -0.461 0.000 0.811 190 E CB -0.377 28.856 29.700 -0.778 0.000 0.746 190 E HN 0.509 nan 8.360 nan 0.000 0.466 191 Y N 0.118 120.207 120.300 -0.353 0.000 2.133 191 Y HA -0.106 4.442 4.550 -0.003 0.000 0.287 191 Y C 1.941 177.819 175.900 -0.037 0.000 1.134 191 Y CA 1.668 59.713 58.100 -0.091 0.000 1.133 191 Y CB -0.232 38.376 38.460 0.245 0.000 0.987 191 Y HN 0.009 nan 8.280 nan 0.000 0.502 192 L N 0.190 121.540 121.223 0.211 0.000 2.042 192 L HA -0.273 4.065 4.340 -0.003 0.000 0.210 192 L C 2.463 179.270 176.870 -0.105 0.000 1.076 192 L CA 1.729 56.637 54.840 0.114 0.000 0.749 192 L CB -0.506 41.657 42.059 0.174 0.000 0.893 192 L HN 0.182 nan 8.230 nan 0.000 0.432 193 K N 0.045 120.366 120.400 -0.132 0.000 2.103 193 K HA -0.164 4.154 4.320 -0.003 0.000 0.207 193 K C 2.030 178.500 176.600 -0.216 0.000 1.048 193 K CA 1.340 57.525 56.287 -0.169 0.000 0.930 193 K CB -0.129 32.282 32.500 -0.148 0.000 0.716 193 K HN 0.268 nan 8.250 nan 0.000 0.444 194 I N 0.457 120.880 120.570 -0.245 0.000 2.252 194 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 194 I C 2.445 178.388 176.117 -0.290 0.000 1.102 194 I CA 0.974 62.123 61.300 -0.252 0.000 1.385 194 I CB -0.321 37.520 38.000 -0.266 0.000 1.064 194 I HN 0.144 nan 8.210 nan 0.000 0.414 195 A N 1.141 123.753 122.820 -0.346 0.000 1.858 195 A HA -0.285 4.033 4.320 -0.003 0.000 0.216 195 A C 2.295 179.574 177.584 -0.508 0.000 1.190 195 A CA 1.909 53.752 52.037 -0.323 0.000 0.617 195 A CB -1.021 17.864 19.000 -0.192 0.000 0.827 195 A HN 0.629 nan 8.150 nan 0.000 0.443 196 Q N -0.852 118.462 119.800 -0.811 0.000 2.376 196 Q HA -0.232 4.106 4.340 -0.003 0.000 0.211 196 Q C 0.182 175.776 176.000 -0.677 0.000 0.986 196 Q CA 1.843 56.810 55.803 -1.393 0.000 0.886 196 Q CB -0.453 27.804 28.738 -0.801 0.000 0.927 196 Q HN 0.513 nan 8.270 nan 0.000 0.457 197 D N 0.316 120.491 120.400 -0.375 0.000 2.349 197 D HA 0.209 4.847 4.640 -0.003 0.000 0.214 197 D C 0.089 176.320 176.300 -0.114 0.000 1.063 197 D CA 0.025 53.911 54.000 -0.190 0.000 0.847 197 D CB 0.217 40.930 40.800 -0.145 0.000 0.933 197 D HN 0.231 nan 8.370 nan 0.000 0.513 198 L N 0.729 121.882 121.223 -0.116 0.000 2.473 198 L HA 0.071 4.409 4.340 -0.003 0.000 0.268 198 L C 1.560 178.457 176.870 0.046 0.000 1.215 198 L CA -0.264 54.562 54.840 -0.023 0.000 0.823 198 L CB 0.681 42.732 42.059 -0.013 0.000 1.099 198 L HN -0.175 nan 8.230 nan 0.000 0.483 199 E N 0.600 120.843 120.200 0.071 0.000 2.107 199 E HA -0.114 4.234 4.350 -0.003 0.000 0.191 199 E C 1.350 178.017 176.600 0.112 0.000 0.982 199 E CA 1.392 57.846 56.400 0.090 0.000 0.809 199 E CB -0.067 29.686 29.700 0.087 0.000 0.756 199 E HN 0.525 nan 8.360 nan 0.000 0.459 200 M N -0.072 119.584 119.600 0.093 0.000 2.494 200 M HA 0.132 4.610 4.480 -0.003 0.000 0.232 200 M C -0.174 176.146 176.300 0.033 0.000 1.137 200 M CA -0.259 55.092 55.300 0.084 0.000 1.012 200 M CB 0.178 32.776 32.600 -0.004 0.000 1.567 200 M HN 0.044 nan 8.290 nan 0.000 0.486 201 Y N 1.220 121.466 120.300 -0.090 0.000 2.526 201 Y HA 0.314 4.862 4.550 -0.003 0.000 0.330 201 Y C 1.271 177.010 175.900 -0.268 0.000 1.156 201 Y CA 0.790 58.786 58.100 -0.174 0.000 1.419 201 Y CB 0.569 38.963 38.460 -0.110 0.000 1.250 201 Y HN 0.467 nan 8.280 nan 0.000 0.540 202 G N 4.022 112.109 108.800 -1.187 0.000 2.321 202 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.287 202 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.287 202 G C -0.799 173.812 174.900 -0.482 0.000 1.018 202 G CA 0.441 44.844 45.100 -1.163 0.000 0.855 202 G HN 0.700 nan 8.290 nan 0.000 0.507 203 V N -0.025 119.649 119.914 -0.400 0.000 2.495 203 V HA 0.467 4.585 4.120 -0.003 0.000 0.298 203 V C -0.070 175.758 176.094 -0.442 0.000 1.031 203 V CA -1.111 60.963 62.300 -0.376 0.000 0.871 203 V CB 1.928 33.477 31.823 -0.457 0.000 0.988 203 V HN 0.346 nan 8.190 nan 0.000 0.432 204 N N 3.656 122.109 118.700 -0.410 0.000 2.425 204 N HA 0.531 5.270 4.740 -0.003 0.000 0.268 204 N C -1.246 173.840 175.510 -0.705 0.000 0.991 204 N CA -0.381 52.404 53.050 -0.442 0.000 0.931 204 N CB 0.856 39.198 38.487 -0.242 0.000 1.130 204 N HN 0.539 nan 8.380 nan 0.000 0.493 205 Y N 1.548 121.499 120.300 -0.580 0.000 2.352 205 Y HA 0.564 5.112 4.550 -0.003 0.000 0.326 205 Y C -0.411 175.209 175.900 -0.467 0.000 1.166 205 Y CA -0.400 57.471 58.100 -0.382 0.000 1.182 205 Y CB 0.881 39.079 38.460 -0.436 0.000 1.216 205 Y HN 0.358 nan 8.280 nan 0.000 0.474 206 F N 0.067 120.303 119.950 0.476 0.000 2.574 206 F HA 0.333 4.858 4.527 -0.003 0.000 0.313 206 F C -0.459 175.336 175.800 -0.009 0.000 1.130 206 F CA -1.289 56.856 58.000 0.243 0.000 0.936 206 F CB 1.563 40.601 39.000 0.063 0.000 1.219 206 F HN 0.360 nan 8.300 nan 0.000 0.445 207 E N 4.606 124.749 120.200 -0.094 0.000 2.257 207 E HA 0.483 4.831 4.350 -0.003 0.000 0.278 207 E C -0.475 176.026 176.600 -0.165 0.000 1.049 207 E CA -0.190 55.910 56.400 -0.500 0.000 0.876 207 E CB 1.137 30.572 29.700 -0.441 0.000 1.035 207 E HN 0.572 nan 8.360 nan 0.000 0.419 208 I N -0.962 119.502 120.570 -0.177 0.000 3.264 208 I HA 0.595 4.763 4.170 -0.003 0.000 0.315 208 I C -0.977 175.170 176.117 0.051 0.000 1.154 208 I CA -1.268 60.032 61.300 -0.000 0.000 0.962 208 I CB 2.187 40.133 38.000 -0.090 0.000 1.265 208 I HN 0.176 nan 8.210 nan 0.000 0.463 209 K N 1.642 122.160 120.400 0.196 0.000 2.426 209 K HA 0.419 4.737 4.320 -0.003 0.000 0.251 209 K C -1.178 175.626 176.600 0.340 0.000 0.941 209 K CA -0.862 55.541 56.287 0.193 0.000 0.808 209 K CB 2.075 34.654 32.500 0.130 0.000 1.265 209 K HN 0.795 nan 8.250 nan 0.000 0.432 210 N N 0.449 119.306 118.700 0.262 0.000 2.495 210 N HA 0.153 4.891 4.740 -0.003 0.000 0.294 210 N C 0.512 176.200 175.510 0.296 0.000 1.276 210 N CA -0.438 52.771 53.050 0.264 0.000 0.973 210 N CB 0.273 38.826 38.487 0.109 0.000 1.143 210 N HN 0.361 nan 8.380 nan 0.000 0.589 211 K N -0.283 120.256 120.400 0.233 0.000 2.189 211 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 211 K C 1.366 178.010 176.600 0.074 0.000 1.046 211 K CA 1.717 58.136 56.287 0.221 0.000 0.928 211 K CB -0.183 32.376 32.500 0.099 0.000 0.720 211 K HN 0.504 nan 8.250 nan 0.000 0.458 212 K N -1.471 118.961 120.400 0.052 0.000 2.099 212 K HA 0.020 4.338 4.320 -0.003 0.000 0.203 212 K C 1.246 177.840 176.600 -0.011 0.000 1.047 212 K CA 0.999 57.293 56.287 0.011 0.000 0.963 212 K CB 0.450 32.961 32.500 0.018 0.000 0.759 212 K HN 0.307 nan 8.250 nan 0.000 0.451 213 G N 1.183 109.991 108.800 0.012 0.000 2.215 213 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.187 213 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.187 213 G C -0.318 174.587 174.900 0.009 0.000 1.039 213 G CA -0.642 44.453 45.100 -0.007 0.000 0.771 213 G HN 0.119 nan 8.290 nan 0.000 0.507 214 T N 1.511 116.087 114.554 0.037 0.000 2.761 214 T HA 0.466 4.814 4.350 -0.003 0.000 0.296 214 T C 0.251 174.982 174.700 0.052 0.000 0.934 214 T CA -0.014 62.110 62.100 0.041 0.000 1.091 214 T CB 1.775 70.681 68.868 0.063 0.000 0.896 214 T HN 0.278 nan 8.240 nan 0.000 0.515 215 E N 2.984 123.195 120.200 0.018 0.000 2.384 215 E HA 0.433 4.781 4.350 -0.003 0.000 0.266 215 E C -0.626 176.042 176.600 0.113 0.000 1.012 215 E CA 0.198 56.613 56.400 0.024 0.000 0.901 215 E CB 0.255 29.882 29.700 -0.122 0.000 0.967 215 E HN 0.489 nan 8.360 nan 0.000 0.435 216 L N 2.351 123.584 121.223 0.018 0.000 2.630 216 L HA 0.568 4.906 4.340 -0.003 0.000 0.258 216 L C -1.170 175.492 176.870 -0.346 0.000 1.072 216 L CA -1.034 53.783 54.840 -0.038 0.000 0.885 216 L CB 1.471 43.582 42.059 0.086 0.000 1.502 216 L HN 0.560 nan 8.230 nan 0.000 0.406 217 W N 1.703 123.042 121.300 0.065 0.000 2.656 217 W HA 0.619 5.277 4.660 -0.003 0.000 0.327 217 W C -0.830 175.755 176.519 0.110 0.000 1.041 217 W CA -0.410 56.981 57.345 0.077 0.000 1.229 217 W CB 1.718 31.222 29.460 0.073 0.000 1.397 217 W HN 0.032 nan 8.180 nan 0.000 0.479 218 L N 3.404 124.796 121.223 0.281 0.000 2.307 218 L HA 0.800 5.138 4.340 -0.003 0.000 0.284 218 L C -0.126 176.852 176.870 0.179 0.000 1.023 218 L CA -0.240 54.636 54.840 0.060 0.000 0.810 218 L CB 1.299 43.201 42.059 -0.261 0.000 1.231 218 L HN 0.639 nan 8.230 nan 0.000 0.423 219 G N 5.108 113.956 108.800 0.080 0.000 3.039 219 G HA2 0.443 4.401 3.960 -0.003 0.000 0.329 219 G HA3 0.443 4.401 3.960 -0.003 0.000 0.329 219 G C -0.702 174.145 174.900 -0.089 0.000 1.361 219 G CA -0.260 44.772 45.100 -0.113 0.000 1.088 219 G HN 0.428 nan 8.290 nan 0.000 0.501 220 V N 3.509 123.430 119.914 0.012 0.000 2.470 220 V HA 0.366 4.484 4.120 -0.003 0.000 0.276 220 V C -0.096 176.015 176.094 0.028 0.000 1.040 220 V CA 0.043 62.390 62.300 0.078 0.000 1.008 220 V CB 0.564 32.552 31.823 0.276 0.000 0.990 220 V HN 0.945 nan 8.190 nan 0.000 0.477 221 D N 3.452 123.858 120.400 0.010 0.000 2.599 221 D HA 0.523 5.161 4.640 -0.003 0.000 0.252 221 D C 0.736 177.126 176.300 0.150 0.000 1.232 221 D CA -0.122 53.911 54.000 0.054 0.000 0.819 221 D CB 1.510 42.285 40.800 -0.041 0.000 1.401 221 D HN 0.438 nan 8.370 nan 0.000 0.429 222 A N 0.152 123.130 122.820 0.263 0.000 2.054 222 A HA -0.213 4.105 4.320 -0.003 0.000 0.225 222 A C 1.639 179.467 177.584 0.406 0.000 1.209 222 A CA 1.859 54.131 52.037 0.392 0.000 0.678 222 A CB -0.730 18.488 19.000 0.362 0.000 0.823 222 A HN 0.548 nan 8.150 nan 0.000 0.484 223 L N -3.183 118.075 121.223 0.058 0.000 2.616 223 L HA 0.395 4.733 4.340 -0.003 0.000 0.229 223 L C 1.205 177.455 176.870 -1.034 0.000 1.110 223 L CA 1.240 55.957 54.840 -0.205 0.000 0.884 223 L CB -1.458 40.560 42.059 -0.069 0.000 1.115 223 L HN 0.646 nan 8.230 nan 0.000 0.481 224 G N -0.395 107.594 108.800 -1.351 0.000 2.334 224 G HA2 0.176 4.134 3.960 -0.003 0.000 0.249 224 G HA3 0.176 4.134 3.960 -0.003 0.000 0.249 224 G C -1.492 172.856 174.900 -0.920 0.000 1.327 224 G CA -0.803 43.174 45.100 -1.872 0.000 0.979 224 G HN -0.068 nan 8.290 nan 0.000 0.471 225 L N 0.745 121.644 121.223 -0.540 0.000 2.313 225 L HA 0.699 5.037 4.340 -0.003 0.000 0.268 225 L C -0.336 176.456 176.870 -0.129 0.000 1.010 225 L CA -1.113 53.596 54.840 -0.218 0.000 0.814 225 L CB 2.004 44.004 42.059 -0.099 0.000 1.304 225 L HN 0.573 nan 8.230 nan 0.000 0.441 226 N N 1.403 120.020 118.700 -0.140 0.000 2.367 226 N HA 0.456 5.194 4.740 -0.003 0.000 0.278 226 N C -1.625 173.722 175.510 -0.271 0.000 1.117 226 N CA -0.532 52.346 53.050 -0.287 0.000 0.867 226 N CB 2.893 41.108 38.487 -0.452 0.000 1.649 226 N HN 0.250 nan 8.380 nan 0.000 0.479 227 I N 2.446 122.798 120.570 -0.364 0.000 2.362 227 I HA 0.375 4.543 4.170 -0.003 0.000 0.289 227 I C -0.710 175.302 176.117 -0.174 0.000 0.994 227 I CA -0.322 60.848 61.300 -0.217 0.000 1.158 227 I CB 0.318 38.150 38.000 -0.280 0.000 1.315 227 I HN 0.421 nan 8.210 nan 0.000 0.451 228 Y N 3.875 124.221 120.300 0.077 0.000 2.509 228 Y HA 0.363 4.911 4.550 -0.003 0.000 0.341 228 Y C 0.926 176.935 175.900 0.181 0.000 1.038 228 Y CA -0.836 57.344 58.100 0.134 0.000 1.089 228 Y CB 1.351 39.937 38.460 0.211 0.000 1.241 228 Y HN 0.437 nan 8.280 nan 0.000 0.468 229 E N 0.695 121.090 120.200 0.325 0.000 2.391 229 E HA -0.031 4.317 4.350 -0.003 0.000 0.255 229 E C 0.734 177.551 176.600 0.362 0.000 1.187 229 E CA -0.023 56.534 56.400 0.262 0.000 0.941 229 E CB 0.497 30.307 29.700 0.183 0.000 1.010 229 E HN 0.784 nan 8.360 nan 0.000 0.458 230 H N 1.567 120.784 119.070 0.245 0.000 2.395 230 H HA -0.106 4.449 4.556 -0.003 0.000 0.299 230 H C 1.323 176.831 175.328 0.299 0.000 1.070 230 H CA 1.814 58.060 56.048 0.331 0.000 1.356 230 H CB 0.441 30.282 29.762 0.130 0.000 1.401 230 H HN 0.560 nan 8.280 nan 0.000 0.524 231 D N -0.499 120.067 120.400 0.277 0.000 2.224 231 D HA -0.128 4.510 4.640 -0.003 0.000 0.205 231 D C 0.303 176.618 176.300 0.026 0.000 0.965 231 D CA 0.503 54.587 54.000 0.140 0.000 0.852 231 D CB -0.135 40.723 40.800 0.097 0.000 0.947 231 D HN 0.163 nan 8.370 nan 0.000 0.494 232 D N 0.489 120.915 120.400 0.043 0.000 2.461 232 D HA 0.160 4.798 4.640 -0.003 0.000 0.240 232 D C -0.089 176.183 176.300 -0.048 0.000 1.094 232 D CA -0.512 53.476 54.000 -0.021 0.000 0.868 232 D CB 1.202 42.025 40.800 0.037 0.000 1.062 232 D HN -0.094 nan 8.370 nan 0.000 0.530 233 K N 2.815 123.013 120.400 -0.338 0.000 2.410 233 K HA 0.101 4.419 4.320 -0.003 0.000 0.200 233 K C 0.906 177.164 176.600 -0.570 0.000 1.023 233 K CA -0.287 55.548 56.287 -0.753 0.000 1.149 233 K CB 0.939 32.668 32.500 -1.285 0.000 0.859 233 K HN 0.246 nan 8.250 nan 0.000 0.514 234 L N -0.111 121.025 121.223 -0.145 0.000 2.327 234 L HA 0.068 4.406 4.340 -0.003 0.000 0.192 234 L C 1.104 178.147 176.870 0.289 0.000 1.158 234 L CA 1.333 56.184 54.840 0.018 0.000 0.813 234 L CB -0.261 41.751 42.059 -0.079 0.000 1.021 234 L HN -0.099 nan 8.230 nan 0.000 0.481 235 T N 1.929 116.599 114.554 0.194 0.000 2.771 235 T HA 0.378 4.726 4.350 -0.003 0.000 0.291 235 T C -2.489 172.251 174.700 0.067 0.000 0.954 235 T CA -1.719 60.452 62.100 0.118 0.000 1.045 235 T CB 1.089 69.974 68.868 0.029 0.000 0.917 235 T HN -0.156 nan 8.240 nan 0.000 0.484 236 P HA 0.272 nan 4.420 nan 0.000 0.274 236 P C 0.184 177.313 177.300 -0.285 0.000 1.237 236 P CA -0.432 62.298 63.100 -0.616 0.000 0.793 236 P CB 0.644 31.866 31.700 -0.796 0.000 0.977 237 K N 1.102 121.355 120.400 -0.245 0.000 2.313 237 K HA 0.248 4.566 4.320 -0.003 0.000 0.197 237 K C 0.121 176.607 176.600 -0.190 0.000 1.061 237 K CA 0.666 56.872 56.287 -0.135 0.000 0.980 237 K CB 0.257 32.736 32.500 -0.035 0.000 0.888 237 K HN 0.283 nan 8.250 nan 0.000 0.502 238 I N 1.834 122.222 120.570 -0.303 0.000 2.534 238 I HA 0.347 4.515 4.170 -0.003 0.000 0.286 238 I C -0.416 175.293 176.117 -0.679 0.000 1.094 238 I CA -1.207 59.822 61.300 -0.451 0.000 1.055 238 I CB 2.135 39.872 38.000 -0.438 0.000 1.225 238 I HN 0.145 nan 8.210 nan 0.000 0.435 239 G N 4.320 112.722 108.800 -0.663 0.000 2.477 239 G HA2 0.724 4.682 3.960 -0.003 0.000 0.304 239 G HA3 0.724 4.682 3.960 -0.003 0.000 0.304 239 G C -1.153 173.234 174.900 -0.856 0.000 1.175 239 G CA -0.203 44.534 45.100 -0.606 0.000 0.907 239 G HN 0.394 nan 8.290 nan 0.000 0.509 240 F N 0.353 120.151 119.950 -0.253 0.000 3.050 240 F HA 0.335 4.860 4.527 -0.003 0.000 0.382 240 F C -2.328 173.299 175.800 -0.289 0.000 1.246 240 F CA -1.786 56.081 58.000 -0.222 0.000 1.217 240 F CB 2.081 40.952 39.000 -0.216 0.000 1.795 240 F HN 0.135 nan 8.300 nan 0.000 0.622 241 P HA -0.023 nan 4.420 nan 0.000 0.266 241 P C 0.803 178.065 177.300 -0.063 0.000 1.195 241 P CA 0.247 63.251 63.100 -0.159 0.000 0.768 241 P CB 0.630 32.300 31.700 -0.049 0.000 0.838 242 W N 1.713 122.931 121.300 -0.136 0.000 2.305 242 W HA -0.285 4.373 4.660 -0.003 0.000 0.308 242 W C 2.541 179.064 176.519 0.006 0.000 1.226 242 W CA 1.318 58.594 57.345 -0.116 0.000 1.253 242 W CB -1.100 28.113 29.460 -0.413 0.000 1.146 242 W HN 0.393 nan 8.180 nan 0.000 0.507 243 S N 0.939 116.792 115.700 0.255 0.000 2.392 243 S HA -0.300 4.168 4.470 -0.003 0.000 0.232 243 S C 1.229 175.933 174.600 0.172 0.000 1.041 243 S CA 1.783 60.121 58.200 0.230 0.000 1.026 243 S CB -0.888 62.430 63.200 0.196 0.000 0.845 243 S HN 0.620 nan 8.310 nan 0.000 0.465 244 E N 0.713 121.003 120.200 0.150 0.000 2.511 244 E HA 0.442 4.790 4.350 -0.003 0.000 0.214 244 E C -0.462 176.227 176.600 0.150 0.000 1.062 244 E CA -0.377 56.103 56.400 0.134 0.000 1.213 244 E CB -0.186 29.584 29.700 0.118 0.000 1.214 244 E HN 0.548 nan 8.360 nan 0.000 0.441 245 I N 1.647 122.309 120.570 0.153 0.000 2.410 245 I HA 0.256 4.424 4.170 -0.003 0.000 0.286 245 I C 1.163 177.327 176.117 0.078 0.000 1.009 245 I CA -0.868 60.506 61.300 0.124 0.000 1.111 245 I CB 1.869 39.970 38.000 0.168 0.000 1.262 245 I HN 0.108 nan 8.210 nan 0.000 0.443 246 R N 5.046 125.575 120.500 0.049 0.000 2.062 246 R HA -0.058 4.280 4.340 -0.003 0.000 0.231 246 R C -0.079 176.215 176.300 -0.009 0.000 1.136 246 R CA 1.687 57.800 56.100 0.021 0.000 0.948 246 R CB 0.245 30.555 30.300 0.016 0.000 0.845 246 R HN 0.906 nan 8.270 nan 0.000 0.430 247 N N -1.269 117.423 118.700 -0.014 0.000 3.127 247 N HA 0.206 4.944 4.740 -0.003 0.000 0.239 247 N C -1.098 174.399 175.510 -0.022 0.000 1.407 247 N CA -0.870 52.157 53.050 -0.038 0.000 0.891 247 N CB 1.049 39.501 38.487 -0.057 0.000 1.447 247 N HN 0.153 nan 8.380 nan 0.000 0.507 248 I N -2.462 118.095 120.570 -0.022 0.000 2.608 248 I HA 0.936 5.104 4.170 -0.003 0.000 0.295 248 I C -0.730 175.281 176.117 -0.177 0.000 1.049 248 I CA -0.702 60.595 61.300 -0.004 0.000 1.063 248 I CB 2.053 40.186 38.000 0.221 0.000 1.248 248 I HN 0.859 nan 8.210 nan 0.000 0.424 249 S N 4.604 120.053 115.700 -0.418 0.000 2.688 249 S HA 0.901 5.370 4.470 -0.003 0.000 0.275 249 S C -1.020 173.122 174.600 -0.765 0.000 1.175 249 S CA -0.630 57.264 58.200 -0.509 0.000 0.818 249 S CB 2.121 65.115 63.200 -0.344 0.000 1.157 249 S HN 1.294 nan 8.310 nan 0.000 0.482 250 F N -0.688 118.875 119.950 -0.645 0.000 2.770 250 F HA 0.721 5.246 4.527 -0.003 0.000 0.313 250 F C -1.302 174.329 175.800 -0.281 0.000 1.154 250 F CA -0.840 56.829 58.000 -0.551 0.000 0.923 250 F CB 0.709 39.339 39.000 -0.617 0.000 1.301 250 F HN 0.771 nan 8.300 nan 0.000 0.449 251 N N 0.470 119.207 118.700 0.062 0.000 3.091 251 N HA 0.215 4.953 4.740 -0.003 0.000 0.329 251 N C 0.274 175.934 175.510 0.250 0.000 1.430 251 N CA 0.033 53.095 53.050 0.020 0.000 0.755 251 N CB 1.809 40.280 38.487 -0.026 0.000 1.626 251 N HN 0.979 nan 8.380 nan 0.000 0.614 252 D N 0.554 121.046 120.400 0.153 0.000 2.978 252 D HA -0.251 4.387 4.640 -0.003 0.000 0.235 252 D C 0.651 177.061 176.300 0.183 0.000 1.081 252 D CA 2.374 56.472 54.000 0.163 0.000 0.925 252 D CB 0.229 41.089 40.800 0.100 0.000 1.070 252 D HN 0.533 nan 8.370 nan 0.000 0.494 253 K N -0.919 119.578 120.400 0.162 0.000 2.474 253 K HA 0.119 4.437 4.320 -0.003 0.000 0.202 253 K C 0.644 177.314 176.600 0.117 0.000 1.248 253 K CA -0.334 56.045 56.287 0.153 0.000 0.946 253 K CB 0.854 33.473 32.500 0.197 0.000 1.102 253 K HN -0.050 nan 8.250 nan 0.000 0.541 254 K N 1.794 122.240 120.400 0.076 0.000 2.378 254 K HA 0.072 4.390 4.320 -0.003 0.000 0.288 254 K C -1.304 175.157 176.600 -0.231 0.000 1.057 254 K CA 0.024 56.160 56.287 -0.251 0.000 0.971 254 K CB 0.176 32.577 32.500 -0.164 0.000 0.975 254 K HN -0.107 nan 8.250 nan 0.000 0.475 255 F N 4.663 124.215 119.950 -0.662 0.000 2.469 255 F HA 0.423 4.948 4.527 -0.003 0.000 0.332 255 F C -0.973 174.410 175.800 -0.695 0.000 1.103 255 F CA -0.745 56.842 58.000 -0.689 0.000 0.979 255 F CB 1.365 39.615 39.000 -1.249 0.000 1.137 255 F HN 0.134 nan 8.300 nan 0.000 0.463 256 V N 6.766 126.520 119.914 -0.267 0.000 2.709 256 V HA 0.434 4.552 4.120 -0.003 0.000 0.308 256 V C -0.502 175.605 176.094 0.022 0.000 1.062 256 V CA -0.802 61.446 62.300 -0.088 0.000 0.901 256 V CB 2.115 33.850 31.823 -0.146 0.000 1.003 256 V HN 0.545 nan 8.190 nan 0.000 0.425 257 I N 4.136 124.759 120.570 0.089 0.000 2.354 257 I HA 0.443 4.611 4.170 -0.003 0.000 0.286 257 I C -0.041 176.057 176.117 -0.031 0.000 1.007 257 I CA -0.473 60.828 61.300 0.002 0.000 1.167 257 I CB 1.316 39.188 38.000 -0.213 0.000 1.320 257 I HN 0.434 nan 8.210 nan 0.000 0.458 258 K N 7.439 127.826 120.400 -0.022 0.000 2.234 258 K HA 0.436 4.754 4.320 -0.003 0.000 0.277 258 K C -2.528 174.087 176.600 0.024 0.000 1.038 258 K CA -1.659 54.629 56.287 0.003 0.000 0.888 258 K CB 1.150 33.644 32.500 -0.010 0.000 1.091 258 K HN 0.164 nan 8.250 nan 0.000 0.467 259 P HA 0.068 nan 4.420 nan 0.000 0.272 259 P C 0.422 177.765 177.300 0.071 0.000 1.223 259 P CA -0.167 62.991 63.100 0.096 0.000 0.784 259 P CB 0.674 32.450 31.700 0.127 0.000 0.923 260 I N 0.434 121.052 120.570 0.079 0.000 2.617 260 I HA -0.067 4.101 4.170 -0.003 0.000 0.256 260 I C 0.421 176.571 176.117 0.055 0.000 1.167 260 I CA 0.971 62.309 61.300 0.063 0.000 1.469 260 I CB 0.079 38.123 38.000 0.073 0.000 1.098 260 I HN 0.293 nan 8.210 nan 0.000 0.436 261 D N 0.844 121.281 120.400 0.063 0.000 2.313 261 D HA 0.075 4.713 4.640 -0.003 0.000 0.239 261 D C 0.770 177.100 176.300 0.051 0.000 1.142 261 D CA -0.081 53.951 54.000 0.053 0.000 0.847 261 D CB 1.121 41.954 40.800 0.055 0.000 1.082 261 D HN 0.042 nan 8.370 nan 0.000 0.480 262 K N 2.348 122.771 120.400 0.039 0.000 2.519 262 K HA -0.079 4.239 4.320 -0.003 0.000 0.196 262 K C 1.345 177.967 176.600 0.037 0.000 1.041 262 K CA 0.726 57.034 56.287 0.035 0.000 0.954 262 K CB 0.353 32.868 32.500 0.025 0.000 0.774 262 K HN 0.391 nan 8.250 nan 0.000 0.480 263 K N 0.723 121.147 120.400 0.040 0.000 2.155 263 K HA 0.021 4.339 4.320 -0.003 0.000 0.203 263 K C 0.795 177.424 176.600 0.049 0.000 1.052 263 K CA 0.414 56.724 56.287 0.039 0.000 0.948 263 K CB 0.145 32.666 32.500 0.035 0.000 0.728 263 K HN 0.067 nan 8.250 nan 0.000 0.448 264 A N 3.082 125.940 122.820 0.064 0.000 2.340 264 A HA 0.283 4.601 4.320 -0.003 0.000 0.268 264 A C -2.193 175.446 177.584 0.092 0.000 1.100 264 A CA -1.442 50.646 52.037 0.085 0.000 0.803 264 A CB 0.023 19.090 19.000 0.111 0.000 1.043 264 A HN -0.008 nan 8.150 nan 0.000 0.488 265 P HA 0.260 nan 4.420 nan 0.000 0.274 265 P C -1.078 176.298 177.300 0.126 0.000 1.256 265 P CA -0.285 62.871 63.100 0.094 0.000 0.795 265 P CB 0.589 32.341 31.700 0.086 0.000 1.038 266 D N 0.245 120.698 120.400 0.088 0.000 2.277 266 D HA 0.261 4.899 4.640 -0.003 0.000 0.249 266 D C -0.551 175.820 176.300 0.119 0.000 1.134 266 D CA 0.033 54.087 54.000 0.090 0.000 0.863 266 D CB -0.159 40.659 40.800 0.030 0.000 1.143 266 D HN 0.202 nan 8.370 nan 0.000 0.458 267 F N 3.256 123.242 119.950 0.060 0.000 2.438 267 F HA 0.357 4.882 4.527 -0.003 0.000 0.356 267 F C -0.540 175.306 175.800 0.076 0.000 1.099 267 F CA -0.261 57.810 58.000 0.120 0.000 1.185 267 F CB 0.517 39.636 39.000 0.199 0.000 1.115 267 F HN 0.041 nan 8.300 nan 0.000 0.526 268 V N 7.288 126.992 119.914 -0.350 0.000 2.769 268 V HA 0.624 4.743 4.120 -0.003 0.000 0.312 268 V C -0.576 175.427 176.094 -0.151 0.000 1.061 268 V CA -0.736 61.438 62.300 -0.210 0.000 0.931 268 V CB 1.716 33.396 31.823 -0.238 0.000 1.010 268 V HN 0.733 nan 8.190 nan 0.000 0.433 269 F N 1.620 121.457 119.950 -0.187 0.000 2.817 269 F HA 0.818 5.343 4.527 -0.003 0.000 0.317 269 F C -2.215 173.370 175.800 -0.358 0.000 1.168 269 F CA -1.383 56.562 58.000 -0.092 0.000 0.911 269 F CB 1.522 40.657 39.000 0.225 0.000 1.337 269 F HN 0.334 nan 8.300 nan 0.000 0.464 270 Y N 1.080 121.614 120.300 0.390 0.000 2.462 270 Y HA 0.798 5.346 4.550 -0.003 0.000 0.346 270 Y C 0.040 176.115 175.900 0.291 0.000 0.976 270 Y CA -1.065 57.161 58.100 0.211 0.000 1.044 270 Y CB 2.065 40.591 38.460 0.111 0.000 1.230 270 Y HN 0.978 nan 8.280 nan 0.000 0.455 271 A N 3.456 126.458 122.820 0.304 0.000 2.311 271 A HA 0.682 5.000 4.320 -0.003 0.000 0.334 271 A C -2.094 175.568 177.584 0.130 0.000 1.139 271 A CA -1.824 50.332 52.037 0.199 0.000 0.830 271 A CB 0.938 19.998 19.000 0.099 0.000 1.234 271 A HN 0.576 nan 8.150 nan 0.000 0.483 272 P HA -0.075 nan 4.420 nan 0.000 0.211 272 P C 0.223 177.542 177.300 0.032 0.000 1.179 272 P CA 1.230 64.362 63.100 0.054 0.000 0.910 272 P CB 0.148 31.875 31.700 0.044 0.000 0.785 273 R N -2.028 118.476 120.500 0.006 0.000 2.923 273 R HA 0.358 4.696 4.340 -0.003 0.000 0.252 273 R C 0.903 177.178 176.300 -0.040 0.000 1.130 273 R CA -0.978 55.109 56.100 -0.021 0.000 1.043 273 R CB 0.287 30.550 30.300 -0.062 0.000 1.205 273 R HN -0.097 nan 8.270 nan 0.000 0.495 274 L N 2.221 123.427 121.223 -0.029 0.000 2.005 274 L HA -0.106 4.232 4.340 -0.003 0.000 0.207 274 L C 2.529 179.365 176.870 -0.055 0.000 1.072 274 L CA 1.764 56.597 54.840 -0.012 0.000 0.744 274 L CB -0.494 41.595 42.059 0.051 0.000 0.895 274 L HN 0.641 nan 8.230 nan 0.000 0.433 275 R N -0.010 120.442 120.500 -0.080 0.000 2.154 275 R HA -0.229 4.109 4.340 -0.003 0.000 0.248 275 R C 2.234 178.502 176.300 -0.055 0.000 1.155 275 R CA 2.388 58.420 56.100 -0.114 0.000 0.979 275 R CB -1.300 28.776 30.300 -0.372 0.000 0.869 275 R HN 0.593 nan 8.270 nan 0.000 0.452 276 I N 0.453 120.979 120.570 -0.073 0.000 3.030 276 I HA -0.063 4.105 4.170 -0.003 0.000 0.270 276 I C 1.192 177.206 176.117 -0.172 0.000 1.211 276 I CA 0.649 61.939 61.300 -0.015 0.000 1.479 276 I CB -0.027 37.995 38.000 0.037 0.000 1.105 276 I HN 0.192 nan 8.210 nan 0.000 0.447 277 N N 1.335 119.878 118.700 -0.262 0.000 2.376 277 N HA -0.084 4.654 4.740 -0.003 0.000 0.177 277 N C 1.578 176.750 175.510 -0.565 0.000 1.024 277 N CA 0.775 53.500 53.050 -0.541 0.000 0.893 277 N CB 0.115 38.036 38.487 -0.943 0.000 0.980 277 N HN 0.400 nan 8.380 nan 0.000 0.439 278 K N 0.535 120.802 120.400 -0.221 0.000 2.062 278 K HA -0.023 4.295 4.320 -0.003 0.000 0.205 278 K C 2.017 178.691 176.600 0.124 0.000 1.051 278 K CA 0.626 56.968 56.287 0.092 0.000 0.941 278 K CB 0.039 32.645 32.500 0.177 0.000 0.719 278 K HN 0.053 nan 8.250 nan 0.000 0.440 279 R N 1.162 121.720 120.500 0.097 0.000 2.092 279 R HA -0.050 4.288 4.340 -0.003 0.000 0.231 279 R C 2.212 178.565 176.300 0.087 0.000 1.119 279 R CA 0.993 57.194 56.100 0.168 0.000 0.970 279 R CB -0.133 30.326 30.300 0.265 0.000 0.864 279 R HN 0.122 nan 8.270 nan 0.000 0.440 280 I N 0.475 120.953 120.570 -0.153 0.000 2.142 280 I HA -0.307 3.861 4.170 -0.003 0.000 0.240 280 I C 2.237 178.423 176.117 0.115 0.000 1.078 280 I CA 0.859 62.016 61.300 -0.238 0.000 1.343 280 I CB -0.345 37.333 38.000 -0.536 0.000 1.046 280 I HN 0.233 nan 8.210 nan 0.000 0.405 281 L N 1.304 122.674 121.223 0.245 0.000 2.042 281 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 281 L C 2.574 179.597 176.870 0.255 0.000 1.076 281 L CA 2.134 57.181 54.840 0.344 0.000 0.749 281 L CB -0.864 41.450 42.059 0.426 0.000 0.893 281 L HN 0.218 nan 8.230 nan 0.000 0.432 282 A N -0.625 122.332 122.820 0.229 0.000 1.883 282 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 282 A C 2.297 180.031 177.584 0.249 0.000 1.186 282 A CA 2.098 54.264 52.037 0.215 0.000 0.624 282 A CB -0.898 18.231 19.000 0.215 0.000 0.822 282 A HN 0.495 nan 8.150 nan 0.000 0.444 283 L N -0.811 120.578 121.223 0.276 0.000 2.017 283 L HA -0.262 4.076 4.340 -0.003 0.000 0.208 283 L C 2.829 179.941 176.870 0.404 0.000 1.073 283 L CA 1.463 56.514 54.840 0.352 0.000 0.745 283 L CB -0.775 41.485 42.059 0.335 0.000 0.894 283 L HN 0.525 nan 8.230 nan 0.000 0.432 284 C N -0.305 119.215 119.300 0.365 0.000 2.393 284 C HA -0.252 4.206 4.460 -0.003 0.000 0.276 284 C C 2.900 177.979 174.990 0.149 0.000 1.215 284 C CA 1.020 60.286 59.018 0.414 0.000 1.743 284 C CB -0.743 27.242 27.740 0.408 0.000 2.044 284 C HN 0.490 nan 8.230 nan 0.000 0.464 285 M N 0.735 120.401 119.600 0.111 0.000 2.108 285 M HA -0.109 4.369 4.480 -0.003 0.000 0.261 285 M C 2.334 178.615 176.300 -0.032 0.000 1.066 285 M CA 2.172 57.480 55.300 0.013 0.000 1.107 285 M CB -0.797 31.830 32.600 0.044 0.000 1.356 285 M HN 0.659 nan 8.290 nan 0.000 0.406 286 G N -0.303 108.525 108.800 0.047 0.000 2.394 286 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.215 286 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.215 286 G C 1.192 175.857 174.900 -0.390 0.000 1.165 286 G CA 0.970 45.928 45.100 -0.235 0.000 0.784 286 G HN 0.416 nan 8.290 nan 0.000 0.535 287 N N -0.561 118.184 118.700 0.074 0.000 2.216 287 N HA -0.071 4.668 4.740 -0.003 0.000 0.183 287 N C 1.929 177.432 175.510 -0.011 0.000 1.017 287 N CA 0.769 53.947 53.050 0.213 0.000 0.861 287 N CB -0.269 38.592 38.487 0.623 0.000 0.986 287 N HN 0.353 nan 8.380 nan 0.000 0.428 288 H N 0.658 119.417 119.070 -0.518 0.000 2.457 288 H HA -0.021 4.533 4.556 -0.003 0.000 0.294 288 H C 1.587 176.648 175.328 -0.445 0.000 1.064 288 H CA 1.054 56.469 56.048 -1.055 0.000 1.330 288 H CB 0.361 29.274 29.762 -1.415 0.000 1.395 288 H HN 0.284 nan 8.280 nan 0.000 0.541 289 E N 0.809 120.813 120.200 -0.326 0.000 2.028 289 E HA -0.111 4.237 4.350 -0.003 0.000 0.191 289 E C 2.616 179.036 176.600 -0.299 0.000 0.988 289 E CA 0.630 56.859 56.400 -0.284 0.000 0.799 289 E CB 0.014 29.565 29.700 -0.249 0.000 0.755 289 E HN 0.495 nan 8.360 nan 0.000 0.447 290 L N 0.063 121.116 121.223 -0.284 0.000 2.141 290 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 290 L C 2.600 179.398 176.870 -0.121 0.000 1.094 290 L CA 1.011 55.717 54.840 -0.224 0.000 0.763 290 L CB -0.639 41.316 42.059 -0.173 0.000 0.908 290 L HN 0.208 nan 8.230 nan 0.000 0.437 291 Y N 0.763 120.937 120.300 -0.210 0.000 2.114 291 Y HA -0.322 4.226 4.550 -0.003 0.000 0.282 291 Y C 2.558 178.333 175.900 -0.207 0.000 1.165 291 Y CA 1.798 59.819 58.100 -0.133 0.000 1.148 291 Y CB -0.171 38.200 38.460 -0.150 0.000 0.972 291 Y HN 0.030 nan 8.280 nan 0.000 0.504 292 M N -0.420 118.982 119.600 -0.330 0.000 2.064 292 M HA -0.178 4.300 4.480 -0.003 0.000 0.260 292 M C 2.484 178.599 176.300 -0.307 0.000 1.073 292 M CA 2.008 57.089 55.300 -0.365 0.000 1.124 292 M CB -0.437 31.974 32.600 -0.315 0.000 1.326 292 M HN 0.179 nan 8.290 nan 0.000 0.410 293 R N 1.297 121.628 120.500 -0.282 0.000 2.133 293 R HA -0.227 4.112 4.340 -0.003 0.000 0.245 293 R C 1.877 178.014 176.300 -0.271 0.000 1.137 293 R CA 2.401 58.331 56.100 -0.284 0.000 0.947 293 R CB -0.395 29.700 30.300 -0.342 0.000 0.865 293 R HN 0.435 nan 8.270 nan 0.000 0.437 294 R N -0.148 120.201 120.500 -0.251 0.000 2.343 294 R HA -0.017 4.321 4.340 -0.003 0.000 0.202 294 R C 1.118 177.302 176.300 -0.194 0.000 1.023 294 R CA 0.823 56.806 56.100 -0.195 0.000 1.084 294 R CB -0.054 30.179 30.300 -0.112 0.000 0.956 294 R HN 0.259 nan 8.270 nan 0.000 0.478 295 R N 0.066 120.424 120.500 -0.236 0.000 2.476 295 R HA 0.214 4.553 4.340 -0.003 0.000 0.276 295 R C 0.015 176.217 176.300 -0.163 0.000 0.941 295 R CA -0.124 55.848 56.100 -0.214 0.000 1.088 295 R CB 0.665 30.788 30.300 -0.296 0.000 1.216 295 R HN 0.050 nan 8.270 nan 0.000 0.533 296 K N 1.257 121.557 120.400 -0.167 0.000 2.090 296 K HA 0.305 4.623 4.320 -0.003 0.000 0.249 296 K C -2.400 174.128 176.600 -0.119 0.000 0.995 296 K CA -1.873 54.332 56.287 -0.137 0.000 0.914 296 K CB 0.785 33.194 32.500 -0.152 0.000 1.057 296 K HN -0.235 nan 8.250 nan 0.000 0.462 297 P HA -0.057 nan 4.420 nan 0.000 0.267 297 P C -0.954 176.291 177.300 -0.093 0.000 1.200 297 P CA 0.084 63.136 63.100 -0.080 0.000 0.772 297 P CB 0.379 32.041 31.700 -0.064 0.000 0.855 298 D N 1.171 121.525 120.400 -0.078 0.000 2.472 298 D HA 0.000 4.638 4.640 -0.003 0.000 0.248 298 D C 0.449 176.700 176.300 -0.080 0.000 1.174 298 D CA 0.670 54.621 54.000 -0.082 0.000 0.883 298 D CB 0.481 41.253 40.800 -0.047 0.000 1.149 298 D HN 0.402 nan 8.370 nan 0.000 0.488 299 T N -0.077 114.410 114.554 -0.110 0.000 2.903 299 T HA 0.071 4.419 4.350 -0.003 0.000 0.314 299 T C 1.680 176.350 174.700 -0.050 0.000 1.078 299 T CA -0.723 61.321 62.100 -0.092 0.000 1.114 299 T CB 0.461 69.252 68.868 -0.128 0.000 0.987 299 T HN 0.402 nan 8.240 nan 0.000 0.548 300 I N -1.135 119.415 120.570 -0.035 0.000 3.472 300 I HA 0.100 4.269 4.170 -0.003 0.000 0.313 300 I C 0.771 176.889 176.117 0.003 0.000 1.173 300 I CA 0.366 61.658 61.300 -0.014 0.000 1.198 300 I CB -1.019 36.973 38.000 -0.013 0.000 0.992 300 I HN 0.718 nan 8.210 nan 0.000 0.538 301 E N 0.352 120.558 120.200 0.010 0.000 2.571 301 E HA 0.064 4.412 4.350 -0.003 0.000 0.204 301 E C 1.908 178.553 176.600 0.075 0.000 0.851 301 E CA 0.248 56.675 56.400 0.044 0.000 1.358 301 E CB 0.307 30.041 29.700 0.057 0.000 1.327 301 E HN 0.348 nan 8.360 nan 0.000 0.665 302 V N 1.897 121.846 119.914 0.058 0.000 2.719 302 V HA -0.193 3.925 4.120 -0.003 0.000 0.252 302 V C 2.365 178.499 176.094 0.066 0.000 1.065 302 V CA 1.639 63.998 62.300 0.098 0.000 1.086 302 V CB -0.321 31.515 31.823 0.022 0.000 0.700 302 V HN 0.191 nan 8.190 nan 0.000 0.467 303 Q N 0.067 119.885 119.800 0.029 0.000 2.062 303 Q HA -0.278 4.060 4.340 -0.003 0.000 0.209 303 Q C 1.998 178.016 176.000 0.030 0.000 0.996 303 Q CA 2.126 57.941 55.803 0.020 0.000 0.859 303 Q CB -0.058 28.684 28.738 0.006 0.000 0.920 303 Q HN 0.623 nan 8.270 nan 0.000 0.415 304 Q N -1.298 118.524 119.800 0.036 0.000 2.198 304 Q HA 0.153 4.491 4.340 -0.003 0.000 0.209 304 Q C 1.303 177.330 176.000 0.045 0.000 0.848 304 Q CA -0.261 55.563 55.803 0.034 0.000 0.974 304 Q CB 0.505 29.258 28.738 0.026 0.000 1.115 304 Q HN 0.485 nan 8.270 nan 0.000 0.494 305 M N -0.261 119.378 119.600 0.064 0.000 2.288 305 M HA -0.100 4.378 4.480 -0.003 0.000 0.266 305 M C 1.592 177.931 176.300 0.065 0.000 1.072 305 M CA 1.395 56.739 55.300 0.074 0.000 1.132 305 M CB -0.001 32.667 32.600 0.113 0.000 1.386 305 M HN 0.070 nan 8.290 nan 0.000 0.432 306 K N 0.367 120.805 120.400 0.064 0.000 2.148 306 K HA -0.021 4.297 4.320 -0.003 0.000 0.204 306 K C 2.025 178.647 176.600 0.038 0.000 1.050 306 K CA 1.248 57.568 56.287 0.054 0.000 0.942 306 K CB -0.121 32.410 32.500 0.051 0.000 0.724 306 K HN 0.251 nan 8.250 nan 0.000 0.446 307 A N 1.543 124.382 122.820 0.033 0.000 1.930 307 A HA -0.145 4.173 4.320 -0.003 0.000 0.215 307 A C 1.926 179.524 177.584 0.023 0.000 1.176 307 A CA 0.883 52.934 52.037 0.024 0.000 0.632 307 A CB -0.242 18.770 19.000 0.020 0.000 0.819 307 A HN 0.268 nan 8.150 nan 0.000 0.445 308 Q N -0.405 119.410 119.800 0.025 0.000 2.364 308 Q HA 0.066 4.404 4.340 -0.003 0.000 0.207 308 Q C 1.905 177.919 176.000 0.022 0.000 0.970 308 Q CA 0.911 56.727 55.803 0.022 0.000 0.888 308 Q CB -0.281 28.471 28.738 0.023 0.000 0.951 308 Q HN 0.644 nan 8.270 nan 0.000 0.469 309 A N 0.842 123.678 122.820 0.027 0.000 2.218 309 A HA 0.012 4.330 4.320 -0.003 0.000 0.209 309 A C 1.672 179.268 177.584 0.021 0.000 1.168 309 A CA 0.180 52.233 52.037 0.026 0.000 0.804 309 A CB 0.108 19.128 19.000 0.035 0.000 0.834 309 A HN 0.143 nan 8.150 nan 0.000 0.482 310 R N -0.944 119.568 120.500 0.020 0.000 2.300 310 R HA 0.140 4.478 4.340 -0.003 0.000 0.199 310 R C 1.095 177.404 176.300 0.014 0.000 0.920 310 R CA 0.613 56.723 56.100 0.017 0.000 1.046 310 R CB 0.229 30.538 30.300 0.016 0.000 0.984 310 R HN 0.381 nan 8.270 nan 0.000 0.493 311 V N 0.317 120.240 119.914 0.014 0.000 2.672 311 V HA -0.062 4.056 4.120 -0.003 0.000 0.242 311 V C 0.887 176.988 176.094 0.011 0.000 1.059 311 V CA 1.245 63.552 62.300 0.012 0.000 1.081 311 V CB 0.018 31.848 31.823 0.011 0.000 0.752 311 V HN 0.082 nan 8.190 nan 0.000 0.472 312 D N 0.489 120.896 120.400 0.012 0.000 2.378 312 D HA -0.000 4.638 4.640 -0.003 0.000 0.222 312 D C 1.043 177.349 176.300 0.010 0.000 0.980 312 D CA 0.558 54.564 54.000 0.010 0.000 0.907 312 D CB 0.048 40.854 40.800 0.010 0.000 0.899 312 D HN 0.367 nan 8.370 nan 0.000 0.527 313 S N 0.000 115.706 115.700 0.011 0.000 2.498 313 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 313 S CA 0.000 58.206 58.200 0.011 0.000 1.107 313 S CB 0.000 63.207 63.200 0.011 0.000 0.593 313 S HN 0.000 nan 8.310 nan 0.000 0.517