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 3p05_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIVQNXXXQM VHQAISPRTL CCWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPXXXXX XXXXXMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQASQE VKNAATETLL VQNANPDCKT DATA SEQUENCE ILKALGPGAT LEEMMTACQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.239 177.300 -0.101 0.000 1.155 1 P CA 0.000 63.032 63.100 -0.114 0.000 0.800 1 P CB 0.000 31.624 31.700 -0.127 0.000 0.726 2 I N 1.144 121.704 120.570 -0.017 0.000 2.382 2 I HA 0.458 4.900 4.170 0.453 0.000 0.285 2 I C 0.412 176.518 176.117 -0.020 0.000 1.007 2 I CA -0.906 60.401 61.300 0.012 0.000 1.142 2 I CB 1.761 39.796 38.000 0.059 0.000 1.289 2 I HN 0.279 nan 8.210 nan 0.000 0.453 3 V N 3.526 123.421 119.914 -0.031 0.000 2.919 3 V HA 0.583 4.975 4.120 0.453 0.000 0.316 3 V C -0.435 175.647 176.094 -0.019 0.000 1.077 3 V CA -0.811 61.469 62.300 -0.033 0.000 0.977 3 V CB 1.772 33.567 31.823 -0.047 0.000 1.039 3 V HN 0.785 nan 8.190 nan 0.000 0.441 4 Q N 2.201 121.990 119.800 -0.018 0.000 2.261 4 Q HA 0.410 5.022 4.340 0.453 0.000 0.252 4 Q C -0.277 175.714 176.000 -0.015 0.000 0.915 4 Q CA -0.662 55.133 55.803 -0.013 0.000 0.915 4 Q CB 0.806 29.537 28.738 -0.011 0.000 1.204 4 Q HN 0.933 nan 8.270 nan 0.000 0.421 10 M N 2.350 121.952 119.600 0.002 0.000 2.105 10 M HA 0.636 5.388 4.480 0.453 0.000 0.350 10 M C -0.403 175.907 176.300 0.016 0.000 1.308 10 M CA -0.881 54.423 55.300 0.007 0.000 1.108 10 M CB 0.122 32.729 32.600 0.011 0.000 1.622 10 M HN 0.649 nan 8.290 nan 0.000 0.468 11 V N 2.218 122.143 119.914 0.018 0.000 3.046 11 V HA 0.441 4.833 4.120 0.453 0.000 0.316 11 V C -0.235 175.896 176.094 0.062 0.000 1.104 11 V CA -0.914 61.406 62.300 0.033 0.000 1.006 11 V CB 2.454 34.284 31.823 0.012 0.000 1.058 11 V HN 0.731 nan 8.190 nan 0.000 0.440 12 H N 2.872 121.931 119.070 -0.019 0.000 2.595 12 H HA 0.413 5.241 4.556 0.453 0.000 0.313 12 H C -1.111 174.205 175.328 -0.020 0.000 1.023 12 H CA -0.651 55.385 56.048 -0.020 0.000 1.218 12 H CB 1.424 31.174 29.762 -0.020 0.000 1.403 12 H HN 0.579 nan 8.280 nan 0.000 0.477 13 Q N 2.403 121.925 119.800 -0.464 0.000 2.230 13 Q HA 0.424 5.036 4.340 0.453 0.000 0.248 13 Q C -0.195 175.420 176.000 -0.641 0.000 0.915 13 Q CA -0.680 54.883 55.803 -0.400 0.000 0.900 13 Q CB 1.914 30.524 28.738 -0.213 0.000 1.229 13 Q HN 0.731 nan 8.270 nan 0.000 0.439 14 A N 2.269 124.898 122.820 -0.318 0.000 2.351 14 A HA 0.285 4.877 4.320 0.453 0.000 0.257 14 A C 0.211 177.715 177.584 -0.133 0.000 1.087 14 A CA -0.514 51.419 52.037 -0.173 0.000 0.798 14 A CB 0.104 19.089 19.000 -0.025 0.000 1.033 14 A HN 0.851 nan 8.150 nan 0.000 0.488 15 I N 1.923 122.442 120.570 -0.084 0.000 2.821 15 I HA 0.010 4.452 4.170 0.453 0.000 0.294 15 I C 1.042 177.131 176.117 -0.047 0.000 1.210 15 I CA 0.397 61.656 61.300 -0.068 0.000 1.430 15 I CB 0.470 38.444 38.000 -0.044 0.000 1.356 15 I HN 0.787 nan 8.210 nan 0.000 0.563 16 S N 7.932 123.603 115.700 -0.050 0.000 2.601 16 S HA 0.381 5.123 4.470 0.453 0.000 0.271 16 S C -1.654 172.941 174.600 -0.008 0.000 1.305 16 S CA -1.049 57.132 58.200 -0.031 0.000 1.022 16 S CB 1.487 64.665 63.200 -0.037 0.000 0.940 16 S HN 0.523 nan 8.310 nan 0.000 0.525 17 P HA -0.013 nan 4.420 nan 0.000 0.218 17 P C 2.055 179.367 177.300 0.020 0.000 1.149 17 P CA 1.967 65.076 63.100 0.014 0.000 0.817 17 P CB -0.191 31.515 31.700 0.010 0.000 0.785 18 R N -0.213 120.293 120.500 0.010 0.000 2.070 18 R HA -0.114 4.498 4.340 0.453 0.000 0.233 18 R C 2.311 178.628 176.300 0.027 0.000 1.137 18 R CA 2.494 58.602 56.100 0.014 0.000 0.945 18 R CB -2.481 27.821 30.300 0.003 0.000 0.845 18 R HN 0.190 nan 8.270 nan 0.000 0.430 19 T N 1.494 116.058 114.554 0.017 0.000 2.597 19 T HA -0.181 4.441 4.350 0.453 0.000 0.267 19 T C 2.027 176.781 174.700 0.090 0.000 1.053 19 T CA 1.622 63.738 62.100 0.028 0.000 1.165 19 T CB -0.400 68.457 68.868 -0.019 0.000 0.863 19 T HN 0.307 nan 8.240 nan 0.000 0.427 20 L N 0.382 121.655 121.223 0.084 0.000 2.017 20 L HA -0.146 4.465 4.340 0.453 0.000 0.208 20 L C 2.907 179.873 176.870 0.161 0.000 1.073 20 L CA 1.455 56.384 54.840 0.148 0.000 0.745 20 L CB -0.514 41.607 42.059 0.102 0.000 0.894 20 L HN 0.486 nan 8.230 nan 0.000 0.432 21 C N -1.550 117.804 119.300 0.091 0.000 2.432 21 C HA -0.207 4.525 4.460 0.453 0.000 0.277 21 C C 3.071 178.094 174.990 0.055 0.000 1.249 21 C CA 0.338 59.391 59.018 0.059 0.000 1.725 21 C CB -1.472 26.288 27.740 0.032 0.000 2.028 21 C HN 0.759 nan 8.230 nan 0.000 0.477 22 C N 0.931 120.274 119.300 0.072 0.000 2.413 22 C HA -0.195 4.537 4.460 0.453 0.000 0.277 22 C C 2.819 177.866 174.990 0.094 0.000 1.228 22 C CA 1.440 60.498 59.018 0.067 0.000 1.731 22 C CB -1.576 26.208 27.740 0.074 0.000 2.042 22 C HN 0.824 nan 8.230 nan 0.000 0.468 23 W N 0.821 122.114 121.300 -0.013 0.000 2.335 23 W HA -0.133 4.809 4.660 0.470 0.000 0.311 23 W C 2.063 178.578 176.519 -0.006 0.000 1.213 23 W CA 2.073 59.417 57.345 -0.003 0.000 1.274 23 W CB -0.782 28.686 29.460 0.013 0.000 1.148 23 W HN 0.239 nan 8.180 nan 0.000 0.498 24 V N 1.915 121.719 119.914 -0.183 0.000 2.255 24 V HA -0.353 4.039 4.120 0.453 0.000 0.247 24 V C 2.551 178.475 176.094 -0.283 0.000 1.051 24 V CA 2.680 64.797 62.300 -0.305 0.000 1.018 24 V CB -1.145 30.636 31.823 -0.070 0.000 0.641 24 V HN 0.066 nan 8.190 nan 0.000 0.445 25 K N 0.393 120.699 120.400 -0.157 0.000 2.034 25 K HA -0.198 4.394 4.320 0.453 0.000 0.214 25 K C 1.887 178.374 176.600 -0.188 0.000 1.051 25 K CA 2.253 58.463 56.287 -0.130 0.000 0.931 25 K CB -1.014 31.446 32.500 -0.067 0.000 0.715 25 K HN 0.251 nan 8.250 nan 0.000 0.446 26 V N -0.062 119.725 119.914 -0.213 0.000 2.295 26 V HA -0.221 4.171 4.120 0.453 0.000 0.246 26 V C 2.344 178.214 176.094 -0.373 0.000 1.049 26 V CA 1.816 63.981 62.300 -0.224 0.000 1.024 26 V CB -0.296 31.444 31.823 -0.138 0.000 0.648 26 V HN 0.216 nan 8.190 nan 0.000 0.447 27 V N -0.408 119.133 119.914 -0.622 0.000 2.343 27 V HA -0.236 4.156 4.120 0.453 0.000 0.247 27 V C 2.530 178.309 176.094 -0.524 0.000 1.051 27 V CA 2.126 63.971 62.300 -0.759 0.000 1.036 27 V CB -0.484 30.714 31.823 -1.041 0.000 0.654 27 V HN 0.608 nan 8.190 nan 0.000 0.451 28 E N 0.182 120.184 120.200 -0.330 0.000 2.017 28 E HA -0.247 4.375 4.350 0.453 0.000 0.193 28 E C 2.234 178.766 176.600 -0.114 0.000 0.997 28 E CA 1.743 58.057 56.400 -0.144 0.000 0.804 28 E CB -0.064 29.578 29.700 -0.097 0.000 0.757 28 E HN 0.697 nan 8.360 nan 0.000 0.448 29 E N 0.298 120.419 120.200 -0.131 0.000 2.049 29 E HA -0.201 4.421 4.350 0.453 0.000 0.198 29 E C 2.058 178.596 176.600 -0.104 0.000 1.007 29 E CA 1.418 57.762 56.400 -0.094 0.000 0.809 29 E CB -0.029 29.619 29.700 -0.086 0.000 0.749 29 E HN 0.132 nan 8.360 nan 0.000 0.450 30 K N -0.008 120.289 120.400 -0.173 0.000 2.459 30 K HA 0.120 4.712 4.320 0.453 0.000 0.193 30 K C 0.961 177.426 176.600 -0.225 0.000 1.030 30 K CA 0.280 56.466 56.287 -0.168 0.000 1.026 30 K CB 0.315 32.711 32.500 -0.175 0.000 0.809 30 K HN 0.150 nan 8.250 nan 0.000 0.504 31 A N 1.612 124.238 122.820 -0.323 0.000 5.318 31 A HA -0.290 4.302 4.320 0.453 0.000 0.329 31 A C 0.295 177.328 177.584 -0.920 0.000 1.789 31 A CA 1.649 53.358 52.037 -0.547 0.000 0.711 31 A CB -1.308 17.673 19.000 -0.033 0.000 1.398 31 A HN 0.344 nan 8.150 nan 0.000 0.392 32 F N 0.704 120.413 119.950 -0.402 0.000 2.831 32 F HA 0.505 5.221 4.527 0.314 0.000 0.355 32 F C 1.028 176.723 175.800 -0.175 0.000 1.341 32 F CA 0.477 58.237 58.000 -0.401 0.000 1.201 32 F CB 0.902 39.482 39.000 -0.700 0.000 1.058 32 F HN 0.524 nan 8.300 nan 0.000 0.514 33 S N 1.628 117.317 115.700 -0.018 0.000 2.566 33 S HA 0.065 4.807 4.470 0.453 0.000 0.280 33 S C -1.196 173.421 174.600 0.028 0.000 1.343 33 S CA -0.876 57.335 58.200 0.019 0.000 1.036 33 S CB 0.907 64.101 63.200 -0.009 0.000 0.866 33 S HN 0.105 nan 8.310 nan 0.000 0.526 34 P HA -0.120 nan 4.420 nan 0.000 0.219 34 P C 1.316 178.643 177.300 0.045 0.000 1.146 34 P CA 0.853 63.979 63.100 0.044 0.000 0.808 34 P CB -0.040 31.683 31.700 0.038 0.000 0.779 35 E N 0.081 120.301 120.200 0.033 0.000 2.347 35 E HA -0.079 4.543 4.350 0.453 0.000 0.196 35 E C 1.696 178.330 176.600 0.057 0.000 1.008 35 E CA 0.800 57.223 56.400 0.038 0.000 0.852 35 E CB -1.307 28.407 29.700 0.023 0.000 0.783 35 E HN 0.059 nan 8.360 nan 0.000 0.505 36 V N 1.994 121.934 119.914 0.043 0.000 2.370 36 V HA -0.294 4.098 4.120 0.453 0.000 0.252 36 V C 2.530 178.743 176.094 0.200 0.000 1.068 36 V CA 1.927 64.278 62.300 0.084 0.000 1.061 36 V CB -0.551 31.275 31.823 0.006 0.000 0.656 36 V HN 0.277 nan 8.190 nan 0.000 0.455 37 I N 0.248 120.911 120.570 0.155 0.000 2.163 37 I HA -0.111 4.331 4.170 0.453 0.000 0.240 37 I C 0.047 176.281 176.117 0.196 0.000 1.081 37 I CA 1.453 62.861 61.300 0.181 0.000 1.353 37 I CB -1.691 36.374 38.000 0.109 0.000 1.054 37 I HN 0.366 nan 8.210 nan 0.000 0.407 38 P HA -0.170 nan 4.420 nan 0.000 0.221 38 P C 1.737 179.093 177.300 0.094 0.000 1.150 38 P CA 1.438 64.594 63.100 0.093 0.000 0.800 38 P CB -0.065 31.670 31.700 0.058 0.000 0.787 39 M N -0.686 118.992 119.600 0.129 0.000 2.086 39 M HA -0.138 4.614 4.480 0.453 0.000 0.261 39 M C 2.027 178.435 176.300 0.179 0.000 1.067 39 M CA 1.754 57.140 55.300 0.144 0.000 1.116 39 M CB -1.325 31.378 32.600 0.172 0.000 1.348 39 M HN -0.211 nan 8.290 nan 0.000 0.407 40 F N 0.002 120.033 119.950 0.135 0.000 2.091 40 F HA -0.242 4.559 4.527 0.457 0.000 0.299 40 F C 2.184 177.916 175.800 -0.113 0.000 1.103 40 F CA 2.202 60.186 58.000 -0.027 0.000 1.228 40 F CB -0.853 38.137 39.000 -0.017 0.000 0.984 40 F HN 0.178 nan 8.300 nan 0.000 0.477 41 S N 0.218 115.853 115.700 -0.108 0.000 2.368 41 S HA -0.136 4.606 4.470 0.453 0.000 0.225 41 S C 2.270 176.732 174.600 -0.230 0.000 1.030 41 S CA 1.083 59.155 58.200 -0.214 0.000 0.999 41 S CB -0.818 62.362 63.200 -0.034 0.000 0.844 41 S HN 0.553 nan 8.310 nan 0.000 0.459 42 A N 1.004 123.746 122.820 -0.130 0.000 1.969 42 A HA 0.111 4.703 4.320 0.453 0.000 0.218 42 A C 1.919 179.414 177.584 -0.149 0.000 1.169 42 A CA 0.867 52.839 52.037 -0.107 0.000 0.635 42 A CB -0.519 18.453 19.000 -0.047 0.000 0.810 42 A HN 0.474 nan 8.150 nan 0.000 0.445 43 L N 0.259 121.365 121.223 -0.195 0.000 2.478 43 L HA -0.029 4.583 4.340 0.453 0.000 0.223 43 L C 1.725 178.391 176.870 -0.341 0.000 1.140 43 L CA 1.149 55.860 54.840 -0.215 0.000 0.842 43 L CB -0.077 41.891 42.059 -0.151 0.000 0.953 43 L HN 0.544 nan 8.230 nan 0.000 0.452 44 S N -2.642 112.781 115.700 -0.461 0.000 2.754 44 S HA 0.182 4.924 4.470 0.453 0.000 0.247 44 S C 0.309 174.709 174.600 -0.333 0.000 1.031 44 S CA -0.666 57.227 58.200 -0.512 0.000 1.014 44 S CB 0.044 62.691 63.200 -0.921 0.000 0.918 44 S HN 0.048 nan 8.310 nan 0.000 0.519 45 E N 1.870 121.927 120.200 -0.237 0.000 2.417 45 E HA 0.309 4.931 4.350 0.453 0.000 0.261 45 E C 1.250 177.770 176.600 -0.133 0.000 1.000 45 E CA 1.093 57.396 56.400 -0.161 0.000 0.919 45 E CB 0.519 30.147 29.700 -0.120 0.000 0.955 45 E HN 0.681 nan 8.360 nan 0.000 0.455 46 G N 2.464 111.199 108.800 -0.107 0.000 2.155 46 G HA2 -0.317 3.915 3.960 0.453 0.000 0.257 46 G HA3 -0.317 3.915 3.960 0.453 0.000 0.257 46 G C 0.512 175.368 174.900 -0.074 0.000 0.983 46 G CA 0.333 45.387 45.100 -0.077 0.000 0.676 46 G HN 0.772 nan 8.290 nan 0.000 0.528 47 A N 0.369 123.123 122.820 -0.110 0.000 2.425 47 A HA 0.694 5.286 4.320 0.453 0.000 0.249 47 A C 1.054 178.618 177.584 -0.033 0.000 1.084 47 A CA 1.026 53.006 52.037 -0.095 0.000 0.781 47 A CB 0.254 19.152 19.000 -0.170 0.000 1.019 47 A HN 1.696 nan 8.150 nan 0.000 0.490 48 T N 0.300 114.867 114.554 0.022 0.000 2.874 48 T HA 0.428 5.050 4.350 0.453 0.000 0.281 48 T C -2.038 172.709 174.700 0.080 0.000 0.994 48 T CA -1.470 60.667 62.100 0.062 0.000 1.015 48 T CB 0.795 69.726 68.868 0.106 0.000 1.028 48 T HN 0.307 nan 8.240 nan 0.000 0.523 49 P HA -0.139 nan 4.420 nan 0.000 0.218 49 P C 1.718 179.132 177.300 0.191 0.000 1.148 49 P CA 1.011 64.249 63.100 0.231 0.000 0.822 49 P CB 0.046 31.805 31.700 0.099 0.000 0.784 50 Q N -0.058 119.812 119.800 0.117 0.000 2.050 50 Q HA -0.197 4.415 4.340 0.453 0.000 0.202 50 Q C 1.424 177.475 176.000 0.086 0.000 0.980 50 Q CA 1.667 57.530 55.803 0.100 0.000 0.840 50 Q CB -0.471 28.314 28.738 0.078 0.000 0.898 50 Q HN 0.194 nan 8.270 nan 0.000 0.424 51 D N 0.677 121.117 120.400 0.066 0.000 2.149 51 D HA -0.176 4.736 4.640 0.453 0.000 0.198 51 D C 2.054 178.341 176.300 -0.022 0.000 0.990 51 D CA 1.060 55.067 54.000 0.012 0.000 0.839 51 D CB -0.195 40.587 40.800 -0.031 0.000 0.948 51 D HN 0.335 nan 8.370 nan 0.000 0.460 52 L N 0.760 121.978 121.223 -0.009 0.000 2.093 52 L HA -0.115 4.497 4.340 0.453 0.000 0.208 52 L C 2.114 178.988 176.870 0.007 0.000 1.085 52 L CA 0.719 55.523 54.840 -0.060 0.000 0.755 52 L CB -0.336 41.630 42.059 -0.155 0.000 0.904 52 L HN -0.066 nan 8.230 nan 0.000 0.435 53 N N -0.583 118.184 118.700 0.112 0.000 2.188 53 N HA -0.132 4.879 4.740 0.453 0.000 0.184 53 N C 1.841 177.413 175.510 0.104 0.000 1.018 53 N CA 1.680 54.813 53.050 0.139 0.000 0.858 53 N CB -0.434 38.156 38.487 0.171 0.000 0.989 53 N HN 0.251 nan 8.380 nan 0.000 0.426 54 T N 1.459 116.060 114.554 0.079 0.000 2.788 54 T HA -0.058 4.564 4.350 0.453 0.000 0.268 54 T C 2.048 176.812 174.700 0.107 0.000 1.044 54 T CA 1.016 63.165 62.100 0.081 0.000 1.139 54 T CB -0.091 68.811 68.868 0.057 0.000 0.867 54 T HN 0.228 nan 8.240 nan 0.000 0.454 55 M N 0.364 119.991 119.600 0.046 0.000 2.117 55 M HA 0.013 4.765 4.480 0.453 0.000 0.262 55 M C 2.183 178.678 176.300 0.325 0.000 1.065 55 M CA 1.528 56.848 55.300 0.034 0.000 1.114 55 M CB -0.541 31.811 32.600 -0.413 0.000 1.361 55 M HN 0.192 nan 8.290 nan 0.000 0.408 56 L N -0.089 121.255 121.223 0.202 0.000 2.027 56 L HA -0.199 4.413 4.340 0.453 0.000 0.206 56 L C 1.990 178.991 176.870 0.218 0.000 1.074 56 L CA 0.925 55.904 54.840 0.233 0.000 0.745 56 L CB -0.964 41.175 42.059 0.134 0.000 0.898 56 L HN 0.345 nan 8.230 nan 0.000 0.433 57 N N -0.293 118.509 118.700 0.171 0.000 2.453 57 N HA -0.114 4.897 4.740 0.453 0.000 0.183 57 N C 1.710 177.304 175.510 0.140 0.000 1.041 57 N CA 1.672 54.806 53.050 0.139 0.000 0.900 57 N CB -0.334 38.220 38.487 0.111 0.000 0.961 57 N HN 0.470 nan 8.380 nan 0.000 0.443 58 T N -2.851 111.813 114.554 0.182 0.000 3.081 58 T HA 0.182 4.804 4.350 0.453 0.000 0.250 58 T C 0.826 175.603 174.700 0.129 0.000 1.100 58 T CA -0.243 61.950 62.100 0.155 0.000 1.038 58 T CB -0.081 68.893 68.868 0.177 0.000 0.962 58 T HN -0.236 nan 8.240 nan 0.000 0.516 59 V N 2.277 122.286 119.914 0.157 0.000 2.585 59 V HA 0.513 4.905 4.120 0.453 0.000 0.296 59 V C 1.123 177.261 176.094 0.072 0.000 1.035 59 V CA -0.188 62.158 62.300 0.077 0.000 1.084 59 V CB 0.564 32.463 31.823 0.127 0.000 0.953 59 V HN 0.604 nan 8.190 nan 0.000 0.483 60 G N 2.930 111.751 108.800 0.034 0.000 2.371 60 G HA2 0.646 4.878 3.960 0.453 0.000 0.326 60 G HA3 0.646 4.878 3.960 0.453 0.000 0.326 60 G C 0.183 175.091 174.900 0.013 0.000 1.127 60 G CA 0.223 45.339 45.100 0.026 0.000 0.885 60 G HN 1.441 nan 8.290 nan 0.000 0.477 61 G N 0.997 109.784 108.800 -0.021 0.000 2.796 61 G HA2 -0.017 4.215 3.960 0.453 0.000 0.226 61 G HA3 -0.017 4.215 3.960 0.453 0.000 0.226 61 G C 0.319 175.199 174.900 -0.033 0.000 1.381 61 G CA 0.030 45.050 45.100 -0.133 0.000 0.867 61 G HN 1.918 nan 8.290 nan 0.000 0.552 62 H N -1.011 118.141 119.070 0.136 0.000 2.713 62 H HA -0.155 4.688 4.556 0.479 0.000 0.311 62 H C 1.868 177.295 175.328 0.165 0.000 1.175 62 H CA 1.414 57.598 56.048 0.227 0.000 1.143 62 H CB -1.049 28.925 29.762 0.353 0.000 1.434 62 H HN 0.570 nan 8.280 nan 0.000 0.418 63 Q N -0.183 119.712 119.800 0.158 0.000 2.172 63 Q HA 0.107 4.719 4.340 0.453 0.000 0.200 63 Q C 2.516 178.579 176.000 0.106 0.000 0.964 63 Q CA 1.153 57.027 55.803 0.118 0.000 0.855 63 Q CB -0.074 28.706 28.738 0.071 0.000 0.918 63 Q HN 0.647 nan 8.270 nan 0.000 0.444 64 A N 1.346 124.233 122.820 0.112 0.000 1.873 64 A HA -0.201 4.391 4.320 0.453 0.000 0.218 64 A C 2.334 179.966 177.584 0.079 0.000 1.193 64 A CA 2.342 54.432 52.037 0.090 0.000 0.629 64 A CB -0.867 18.189 19.000 0.093 0.000 0.826 64 A HN 0.372 nan 8.150 nan 0.000 0.447 65 A N -1.111 121.777 122.820 0.115 0.000 1.908 65 A HA -0.146 4.446 4.320 0.453 0.000 0.218 65 A C 2.129 179.683 177.584 -0.050 0.000 1.181 65 A CA 2.162 54.175 52.037 -0.040 0.000 0.627 65 A CB -0.489 18.366 19.000 -0.241 0.000 0.818 65 A HN 0.450 nan 8.150 nan 0.000 0.445 66 M N -1.065 118.569 119.600 0.057 0.000 2.296 66 M HA -0.091 4.661 4.480 0.453 0.000 0.265 66 M C 2.104 178.429 176.300 0.042 0.000 1.064 66 M CA 1.495 56.834 55.300 0.065 0.000 1.109 66 M CB -1.230 31.442 32.600 0.120 0.000 1.396 66 M HN 0.545 nan 8.290 nan 0.000 0.430 67 Q N 0.386 120.210 119.800 0.040 0.000 2.083 67 Q HA 0.054 4.666 4.340 0.453 0.000 0.198 67 Q C 2.030 178.036 176.000 0.010 0.000 0.969 67 Q CA 1.452 57.273 55.803 0.030 0.000 0.838 67 Q CB -0.149 28.608 28.738 0.033 0.000 0.900 67 Q HN 0.457 nan 8.270 nan 0.000 0.436 68 M N -0.653 118.943 119.600 -0.007 0.000 2.117 68 M HA -0.159 4.593 4.480 0.453 0.000 0.262 68 M C 1.838 178.118 176.300 -0.033 0.000 1.065 68 M CA 1.076 56.361 55.300 -0.025 0.000 1.114 68 M CB -0.313 32.261 32.600 -0.045 0.000 1.361 68 M HN 0.323 nan 8.290 nan 0.000 0.408 69 L N 0.720 121.917 121.223 -0.044 0.000 2.083 69 L HA -0.184 4.428 4.340 0.453 0.000 0.209 69 L C 2.225 179.100 176.870 0.008 0.000 1.083 69 L CA 1.944 56.760 54.840 -0.040 0.000 0.752 69 L CB -0.746 41.280 42.059 -0.055 0.000 0.899 69 L HN 0.175 nan 8.230 nan 0.000 0.433 70 K N -0.520 119.895 120.400 0.024 0.000 2.097 70 K HA -0.193 4.399 4.320 0.453 0.000 0.206 70 K C 1.954 178.567 176.600 0.023 0.000 1.049 70 K CA 1.735 58.049 56.287 0.045 0.000 0.933 70 K CB -0.097 32.431 32.500 0.047 0.000 0.717 70 K HN 0.502 nan 8.250 nan 0.000 0.442 71 E N -0.477 119.724 120.200 0.002 0.000 2.077 71 E HA -0.147 4.475 4.350 0.453 0.000 0.193 71 E C 1.943 178.523 176.600 -0.033 0.000 0.989 71 E CA 1.698 58.089 56.400 -0.015 0.000 0.800 71 E CB -0.048 29.642 29.700 -0.017 0.000 0.746 71 E HN 0.353 nan 8.360 nan 0.000 0.452 72 T N 1.516 116.051 114.554 -0.032 0.000 2.720 72 T HA -0.152 4.470 4.350 0.453 0.000 0.268 72 T C 1.995 176.652 174.700 -0.071 0.000 1.037 72 T CA 0.962 63.032 62.100 -0.050 0.000 1.144 72 T CB -0.225 68.623 68.868 -0.034 0.000 0.864 72 T HN 0.099 nan 8.240 nan 0.000 0.444 73 I N 1.563 122.134 120.570 0.002 0.000 2.163 73 I HA -0.235 4.207 4.170 0.453 0.000 0.243 73 I C 2.451 178.509 176.117 -0.098 0.000 1.085 73 I CA 1.055 62.385 61.300 0.050 0.000 1.347 73 I CB -0.381 37.755 38.000 0.226 0.000 1.044 73 I HN 0.177 nan 8.210 nan 0.000 0.408 74 N N 0.877 119.539 118.700 -0.063 0.000 2.069 74 N HA -0.202 4.810 4.740 0.453 0.000 0.191 74 N C 1.708 177.129 175.510 -0.148 0.000 1.031 74 N CA 1.469 54.467 53.050 -0.087 0.000 0.852 74 N CB -0.395 38.066 38.487 -0.043 0.000 1.018 74 N HN 0.466 nan 8.380 nan 0.000 0.423 75 E N 0.638 120.750 120.200 -0.147 0.000 2.118 75 E HA -0.146 4.476 4.350 0.453 0.000 0.195 75 E C 1.536 177.974 176.600 -0.270 0.000 0.992 75 E CA 0.839 57.142 56.400 -0.162 0.000 0.804 75 E CB 0.006 29.633 29.700 -0.122 0.000 0.741 75 E HN 0.388 nan 8.360 nan 0.000 0.458 76 E N 0.491 120.410 120.200 -0.469 0.000 2.158 76 E HA -0.061 4.561 4.350 0.453 0.000 0.191 76 E C 2.094 178.087 176.600 -1.011 0.000 0.982 76 E CA 0.822 56.718 56.400 -0.840 0.000 0.823 76 E CB -0.144 28.691 29.700 -1.442 0.000 0.766 76 E HN 0.250 nan 8.360 nan 0.000 0.468 77 A N 1.992 124.260 122.820 -0.919 0.000 1.858 77 A HA -0.092 4.500 4.320 0.453 0.000 0.216 77 A C 2.488 180.006 177.584 -0.109 0.000 1.190 77 A CA 2.139 53.882 52.037 -0.490 0.000 0.617 77 A CB -0.767 18.093 19.000 -0.233 0.000 0.827 77 A HN 0.260 nan 8.150 nan 0.000 0.443 78 A N -0.105 122.645 122.820 -0.117 0.000 1.892 78 A HA -0.251 4.341 4.320 0.453 0.000 0.218 78 A C 1.979 179.560 177.584 -0.006 0.000 1.188 78 A CA 2.414 54.429 52.037 -0.037 0.000 0.631 78 A CB -0.634 18.333 19.000 -0.055 0.000 0.822 78 A HN 0.633 nan 8.150 nan 0.000 0.447 79 E N -0.816 119.352 120.200 -0.052 0.000 2.153 79 E HA -0.212 4.410 4.350 0.453 0.000 0.194 79 E C 1.814 178.473 176.600 0.099 0.000 0.988 79 E CA 1.495 57.890 56.400 -0.008 0.000 0.811 79 E CB -0.395 29.274 29.700 -0.052 0.000 0.746 79 E HN 0.763 nan 8.360 nan 0.000 0.466 80 W N 1.224 122.503 121.300 -0.034 0.000 2.381 80 W HA -0.134 4.798 4.660 0.454 0.000 0.301 80 W C 0.880 177.480 176.519 0.136 0.000 1.205 80 W CA 1.638 59.055 57.345 0.120 0.000 1.285 80 W CB -0.338 29.243 29.460 0.201 0.000 1.133 80 W HN 0.080 nan 8.180 nan 0.000 0.521 81 D N 0.351 120.912 120.400 0.269 0.000 2.092 81 D HA -0.215 4.697 4.640 0.453 0.000 0.193 81 D C 2.241 178.537 176.300 -0.008 0.000 0.994 81 D CA 1.843 55.919 54.000 0.127 0.000 0.828 81 D CB -0.623 40.257 40.800 0.134 0.000 0.963 81 D HN 0.208 nan 8.370 nan 0.000 0.450 82 R N 0.013 120.506 120.500 -0.011 0.000 2.133 82 R HA -0.117 4.495 4.340 0.453 0.000 0.247 82 R C 2.233 178.462 176.300 -0.117 0.000 1.151 82 R CA 0.902 56.971 56.100 -0.052 0.000 0.971 82 R CB -0.317 29.960 30.300 -0.039 0.000 0.866 82 R HN 0.298 nan 8.270 nan 0.000 0.447 83 L N -1.093 120.032 121.223 -0.163 0.000 2.567 83 L HA 0.092 4.704 4.340 0.453 0.000 0.225 83 L C -0.118 176.347 176.870 -0.675 0.000 1.119 83 L CA 0.305 54.942 54.840 -0.339 0.000 0.871 83 L CB 0.064 41.943 42.059 -0.299 0.000 1.036 83 L HN 0.178 nan 8.230 nan 0.000 0.459 84 H N -0.435 118.369 119.070 -0.443 0.000 2.596 84 H HA 0.263 5.091 4.556 0.453 0.000 0.240 84 H C -2.376 172.805 175.328 -0.245 0.000 1.406 84 H CA -1.462 54.329 56.048 -0.429 0.000 1.504 84 H CB 0.386 29.692 29.762 -0.760 0.000 1.688 84 H HN -0.041 nan 8.280 nan 0.000 0.546 97 R N 0.758 121.351 120.500 0.154 0.000 2.774 97 R HA 0.378 4.990 4.340 0.453 0.000 0.269 97 R C -0.862 175.639 176.300 0.336 0.000 1.068 97 R CA -0.369 55.859 56.100 0.214 0.000 1.180 97 R CB 0.435 30.857 30.300 0.202 0.000 1.077 97 R HN 0.667 nan 8.270 nan 0.000 0.513 98 E N 1.797 122.111 120.200 0.190 0.000 2.331 98 E HA 0.178 4.800 4.350 0.453 0.000 0.272 98 E C -1.989 174.619 176.600 0.012 0.000 1.036 98 E CA -1.889 54.566 56.400 0.092 0.000 0.864 98 E CB 0.948 30.689 29.700 0.067 0.000 1.035 98 E HN 0.500 nan 8.360 nan 0.000 0.408 99 P HA 0.146 nan 4.420 nan 0.000 0.287 99 P C -0.430 176.786 177.300 -0.139 0.000 1.281 99 P CA -0.136 62.622 63.100 -0.570 0.000 0.781 99 P CB 0.727 31.635 31.700 -1.321 0.000 0.903 100 R N 1.954 122.418 120.500 -0.059 0.000 2.583 100 R HA 0.420 5.032 4.340 0.453 0.000 0.268 100 R C 1.915 178.201 176.300 -0.024 0.000 1.101 100 R CA 0.285 56.434 56.100 0.081 0.000 1.180 100 R CB -1.503 28.841 30.300 0.073 0.000 1.128 100 R HN 0.606 nan 8.270 nan 0.000 0.568 101 G N 0.113 108.986 108.800 0.123 0.000 2.529 101 G HA2 -0.342 3.890 3.960 0.453 0.000 0.219 101 G HA3 -0.342 3.890 3.960 0.453 0.000 0.219 101 G C 1.864 176.752 174.900 -0.020 0.000 1.177 101 G CA 2.093 47.228 45.100 0.058 0.000 0.773 101 G HN 1.223 nan 8.290 nan 0.000 0.573 102 S N 0.344 116.029 115.700 -0.026 0.000 2.447 102 S HA -0.068 4.674 4.470 0.453 0.000 0.233 102 S C 1.712 176.251 174.600 -0.102 0.000 1.006 102 S CA 1.550 59.718 58.200 -0.053 0.000 0.957 102 S CB -0.149 63.042 63.200 -0.015 0.000 0.773 102 S HN 0.374 nan 8.310 nan 0.000 0.507 103 D N 1.835 122.159 120.400 -0.127 0.000 2.144 103 D HA 0.057 4.969 4.640 0.453 0.000 0.200 103 D C 1.890 178.026 176.300 -0.274 0.000 0.978 103 D CA 1.037 54.954 54.000 -0.139 0.000 0.833 103 D CB -0.224 40.447 40.800 -0.216 0.000 0.961 103 D HN 0.459 nan 8.370 nan 0.000 0.470 104 I N 1.203 121.507 120.570 -0.443 0.000 2.315 104 I HA -0.168 4.274 4.170 0.453 0.000 0.248 104 I C 2.209 177.869 176.117 -0.762 0.000 1.117 104 I CA 0.675 61.605 61.300 -0.616 0.000 1.404 104 I CB -0.091 37.375 38.000 -0.890 0.000 1.071 104 I HN -0.116 nan 8.210 nan 0.000 0.419 105 A N 0.376 122.775 122.820 -0.702 0.000 2.238 105 A HA 0.278 4.870 4.320 0.453 0.000 0.208 105 A C 1.875 179.094 177.584 -0.608 0.000 1.177 105 A CA 0.724 52.052 52.037 -1.182 0.000 0.804 105 A CB -0.795 17.910 19.000 -0.491 0.000 0.823 105 A HN 0.566 nan 8.150 nan 0.000 0.482 106 G N -0.910 107.697 108.800 -0.322 0.000 2.155 106 G HA2 -0.377 3.855 3.960 0.453 0.000 0.257 106 G HA3 -0.377 3.855 3.960 0.453 0.000 0.257 106 G C 1.085 175.972 174.900 -0.021 0.000 0.983 106 G CA 1.652 46.700 45.100 -0.087 0.000 0.676 106 G HN 1.259 nan 8.290 nan 0.000 0.528 107 T N -3.225 111.305 114.554 -0.039 0.000 2.976 107 T HA 0.121 4.743 4.350 0.453 0.000 0.257 107 T C 2.081 176.790 174.700 0.015 0.000 1.051 107 T CA 2.122 64.223 62.100 0.003 0.000 1.141 107 T CB -0.215 68.655 68.868 0.004 0.000 0.881 107 T HN 1.096 nan 8.240 nan 0.000 0.461 108 T N 0.531 115.094 114.554 0.015 0.000 3.214 108 T HA 0.452 5.074 4.350 0.453 0.000 0.264 108 T C 0.372 175.114 174.700 0.070 0.000 1.012 108 T CA -0.186 61.936 62.100 0.036 0.000 0.901 108 T CB -0.371 68.519 68.868 0.036 0.000 1.070 108 T HN 0.552 nan 8.240 nan 0.000 0.561 109 S N 0.734 116.482 115.700 0.079 0.000 2.570 109 S HA 0.704 5.446 4.470 0.453 0.000 0.286 109 S C -0.128 174.508 174.600 0.059 0.000 1.099 109 S CA -0.656 57.623 58.200 0.131 0.000 0.913 109 S CB 1.694 65.082 63.200 0.313 0.000 1.085 109 S HN 0.484 nan 8.310 nan 0.000 0.480 110 T N 0.227 114.782 114.554 0.002 0.000 2.899 110 T HA 0.418 5.040 4.350 0.453 0.000 0.284 110 T C 1.146 175.806 174.700 -0.066 0.000 1.004 110 T CA -0.754 61.321 62.100 -0.041 0.000 1.043 110 T CB 0.846 69.666 68.868 -0.080 0.000 1.013 110 T HN 0.641 nan 8.240 nan 0.000 0.518 111 L N 1.416 122.598 121.223 -0.069 0.000 2.043 111 L HA -0.132 4.480 4.340 0.453 0.000 0.212 111 L C 2.478 179.245 176.870 -0.172 0.000 1.075 111 L CA 1.985 56.761 54.840 -0.107 0.000 0.752 111 L CB -1.239 40.745 42.059 -0.125 0.000 0.891 111 L HN 0.788 nan 8.230 nan 0.000 0.432 112 Q N -0.307 119.386 119.800 -0.179 0.000 2.079 112 Q HA -0.150 4.462 4.340 0.453 0.000 0.200 112 Q C 2.151 177.974 176.000 -0.294 0.000 0.974 112 Q CA 1.824 57.502 55.803 -0.209 0.000 0.840 112 Q CB -0.353 28.284 28.738 -0.169 0.000 0.898 112 Q HN 0.599 nan 8.270 nan 0.000 0.430 113 E N 0.550 120.518 120.200 -0.385 0.000 2.085 113 E HA -0.238 4.384 4.350 0.453 0.000 0.194 113 E C 2.110 178.240 176.600 -0.784 0.000 0.994 113 E CA 1.204 57.126 56.400 -0.797 0.000 0.801 113 E CB -0.064 29.063 29.700 -0.955 0.000 0.743 113 E HN 0.426 nan 8.360 nan 0.000 0.453 114 Q N 0.286 119.938 119.800 -0.246 0.000 2.084 114 Q HA -0.148 4.464 4.340 0.453 0.000 0.202 114 Q C 2.266 178.292 176.000 0.043 0.000 0.978 114 Q CA 1.146 57.020 55.803 0.118 0.000 0.844 114 Q CB -0.066 28.738 28.738 0.110 0.000 0.898 114 Q HN 0.352 nan 8.270 nan 0.000 0.426 115 I N 0.181 120.698 120.570 -0.089 0.000 2.202 115 I HA -0.199 4.242 4.170 0.453 0.000 0.242 115 I C 2.357 178.436 176.117 -0.063 0.000 1.091 115 I CA 1.063 62.320 61.300 -0.072 0.000 1.368 115 I CB -0.882 37.035 38.000 -0.138 0.000 1.058 115 I HN 0.314 nan 8.210 nan 0.000 0.410 116 G N 1.016 109.712 108.800 -0.173 0.000 2.553 116 G HA2 -0.266 3.966 3.960 0.453 0.000 0.218 116 G HA3 -0.266 3.966 3.960 0.453 0.000 0.218 116 G C 1.349 176.230 174.900 -0.032 0.000 1.195 116 G CA 0.666 45.660 45.100 -0.177 0.000 0.779 116 G HN 0.319 nan 8.290 nan 0.000 0.577 117 W N 0.412 121.708 121.300 -0.006 0.000 2.358 117 W HA 0.091 5.023 4.660 0.453 0.000 0.303 117 W C 2.801 179.328 176.519 0.013 0.000 1.208 117 W CA 0.875 58.207 57.345 -0.021 0.000 1.274 117 W CB -0.789 28.631 29.460 -0.066 0.000 1.138 117 W HN 0.247 nan 8.180 nan 0.000 0.515 118 M N -0.332 119.404 119.600 0.227 0.000 2.319 118 M HA -0.092 4.660 4.480 0.453 0.000 0.265 118 M C 1.710 178.076 176.300 0.110 0.000 1.068 118 M CA 2.003 57.384 55.300 0.135 0.000 1.118 118 M CB -0.428 32.227 32.600 0.091 0.000 1.395 118 M HN -0.098 nan 8.290 nan 0.000 0.435 119 T N -4.101 110.518 114.554 0.108 0.000 3.054 119 T HA 0.091 4.713 4.350 0.453 0.000 0.255 119 T C 0.631 175.388 174.700 0.096 0.000 1.035 119 T CA -0.390 61.756 62.100 0.076 0.000 0.941 119 T CB -0.301 68.590 68.868 0.038 0.000 1.026 119 T HN 0.299 nan 8.240 nan 0.000 0.533 120 H N 2.381 121.479 119.070 0.048 0.000 2.895 120 H HA 0.193 5.021 4.556 0.453 0.000 0.371 120 H C -0.552 174.804 175.328 0.047 0.000 1.219 120 H CA 0.664 56.743 56.048 0.052 0.000 1.431 120 H CB 0.501 30.321 29.762 0.096 0.000 1.414 120 H HN 0.194 nan 8.280 nan 0.000 0.617 121 N N 3.912 122.403 118.700 -0.348 0.000 2.531 121 N HA 0.221 5.233 4.740 0.453 0.000 0.268 121 N C -2.636 172.825 175.510 -0.083 0.000 1.023 121 N CA -1.345 51.630 53.050 -0.126 0.000 0.896 121 N CB 1.370 39.783 38.487 -0.125 0.000 1.233 121 N HN 0.459 nan 8.380 nan 0.000 0.512 122 P HA 0.363 nan 4.420 nan 0.000 0.274 122 P C -2.845 174.623 177.300 0.281 0.000 1.231 122 P CA -1.027 62.170 63.100 0.163 0.000 0.790 122 P CB 0.329 32.108 31.700 0.132 0.000 0.951 123 P HA 0.270 nan 4.420 nan 0.000 0.278 123 P C -0.347 177.028 177.300 0.126 0.000 1.238 123 P CA -0.118 63.087 63.100 0.174 0.000 0.794 123 P CB 0.863 32.626 31.700 0.105 0.000 0.955 124 I N 4.262 124.900 120.570 0.115 0.000 2.307 124 I HA 0.209 4.651 4.170 0.453 0.000 0.287 124 I C -2.011 174.105 176.117 -0.001 0.000 1.054 124 I CA -2.448 58.868 61.300 0.027 0.000 1.218 124 I CB 1.324 39.294 38.000 -0.051 0.000 1.398 124 I HN 0.072 nan 8.210 nan 0.000 0.475 125 P HA 0.072 nan 4.420 nan 0.000 0.225 125 P C 1.152 178.365 177.300 -0.146 0.000 1.830 125 P CA -0.257 62.812 63.100 -0.052 0.000 1.051 125 P CB 0.345 32.021 31.700 -0.041 0.000 1.929 126 V N 0.781 120.598 119.914 -0.161 0.000 2.407 126 V HA -0.130 4.262 4.120 0.453 0.000 0.248 126 V C 2.355 178.315 176.094 -0.224 0.000 1.055 126 V CA 2.133 64.257 62.300 -0.294 0.000 1.049 126 V CB -2.184 29.478 31.823 -0.267 0.000 0.662 126 V HN 0.322 nan 8.190 nan 0.000 0.455 127 G N 0.424 109.165 108.800 -0.098 0.000 2.553 127 G HA2 -0.286 3.946 3.960 0.453 0.000 0.218 127 G HA3 -0.286 3.946 3.960 0.453 0.000 0.218 127 G C 1.476 176.307 174.900 -0.114 0.000 1.195 127 G CA 1.182 46.243 45.100 -0.064 0.000 0.779 127 G HN 0.539 nan 8.290 nan 0.000 0.577 128 E N 0.430 120.554 120.200 -0.126 0.000 2.110 128 E HA -0.076 4.546 4.350 0.453 0.000 0.193 128 E C 2.622 179.102 176.600 -0.201 0.000 0.988 128 E CA 0.606 56.929 56.400 -0.128 0.000 0.804 128 E CB -0.255 29.391 29.700 -0.089 0.000 0.745 128 E HN 0.584 nan 8.360 nan 0.000 0.458 129 I N 0.109 120.483 120.570 -0.326 0.000 2.202 129 I HA -0.268 4.173 4.170 0.453 0.000 0.242 129 I C 2.443 178.032 176.117 -0.879 0.000 1.091 129 I CA 0.891 61.844 61.300 -0.578 0.000 1.368 129 I CB -0.341 37.212 38.000 -0.745 0.000 1.058 129 I HN 0.034 nan 8.210 nan 0.000 0.410 130 Y N 2.066 121.840 120.300 -0.877 0.000 2.165 130 Y HA -0.289 4.535 4.550 0.457 0.000 0.286 130 Y C 2.510 178.231 175.900 -0.299 0.000 1.155 130 Y CA 1.478 59.175 58.100 -0.673 0.000 1.164 130 Y CB -0.548 37.686 38.460 -0.376 0.000 0.978 130 Y HN 0.054 nan 8.280 nan 0.000 0.513 131 K N -0.152 120.150 120.400 -0.162 0.000 2.044 131 K HA -0.225 4.367 4.320 0.453 0.000 0.210 131 K C 2.279 178.882 176.600 0.005 0.000 1.049 131 K CA 1.961 58.213 56.287 -0.058 0.000 0.927 131 K CB -0.117 32.355 32.500 -0.045 0.000 0.713 131 K HN 0.267 nan 8.250 nan 0.000 0.443 132 R N -0.777 119.700 120.500 -0.038 0.000 2.120 132 R HA -0.145 4.467 4.340 0.453 0.000 0.234 132 R C 2.093 178.526 176.300 0.221 0.000 1.123 132 R CA 1.484 57.625 56.100 0.068 0.000 0.975 132 R CB -0.218 30.124 30.300 0.071 0.000 0.866 132 R HN 0.331 nan 8.270 nan 0.000 0.446 133 W N 0.933 122.256 121.300 0.038 0.000 2.358 133 W HA -0.037 4.892 4.660 0.449 0.000 0.303 133 W C 1.975 178.480 176.519 -0.023 0.000 1.208 133 W CA 0.247 57.615 57.345 0.039 0.000 1.274 133 W CB -0.933 28.594 29.460 0.112 0.000 1.138 133 W HN 0.030 nan 8.180 nan 0.000 0.515 134 I N -0.053 120.596 120.570 0.131 0.000 2.179 134 I HA -0.317 4.125 4.170 0.453 0.000 0.242 134 I C 2.298 178.331 176.117 -0.141 0.000 1.088 134 I CA 1.415 62.653 61.300 -0.103 0.000 1.357 134 I CB -0.712 37.084 38.000 -0.339 0.000 1.051 134 I HN -0.192 nan 8.210 nan 0.000 0.409 135 I N 0.147 120.674 120.570 -0.072 0.000 2.264 135 I HA -0.308 4.134 4.170 0.453 0.000 0.248 135 I C 2.497 178.606 176.117 -0.013 0.000 1.111 135 I CA 1.109 62.383 61.300 -0.044 0.000 1.382 135 I CB -0.298 37.736 38.000 0.055 0.000 1.060 135 I HN 0.268 nan 8.210 nan 0.000 0.418 136 L N 1.172 122.417 121.223 0.037 0.000 2.012 136 L HA -0.114 4.498 4.340 0.453 0.000 0.210 136 L C 2.372 179.236 176.870 -0.011 0.000 1.073 136 L CA 2.372 57.233 54.840 0.034 0.000 0.748 136 L CB -1.336 40.771 42.059 0.079 0.000 0.891 136 L HN 0.191 nan 8.230 nan 0.000 0.431 137 G N -0.473 108.312 108.800 -0.025 0.000 2.418 137 G HA2 -0.239 3.993 3.960 0.453 0.000 0.217 137 G HA3 -0.239 3.993 3.960 0.453 0.000 0.217 137 G C 1.622 176.450 174.900 -0.121 0.000 1.158 137 G CA 1.093 46.153 45.100 -0.067 0.000 0.771 137 G HN 0.451 nan 8.290 nan 0.000 0.545 138 L N 0.525 121.666 121.223 -0.136 0.000 2.046 138 L HA -0.110 4.502 4.340 0.453 0.000 0.208 138 L C 2.751 179.561 176.870 -0.099 0.000 1.077 138 L CA 0.937 55.690 54.840 -0.146 0.000 0.747 138 L CB -0.459 41.523 42.059 -0.128 0.000 0.896 138 L HN 0.164 nan 8.230 nan 0.000 0.432 139 N N 0.449 119.116 118.700 -0.056 0.000 2.120 139 N HA -0.183 4.829 4.740 0.453 0.000 0.188 139 N C 1.795 177.280 175.510 -0.042 0.000 1.024 139 N CA 1.311 54.343 53.050 -0.030 0.000 0.852 139 N CB -0.136 38.347 38.487 -0.007 0.000 1.003 139 N HN 0.372 nan 8.380 nan 0.000 0.424 140 K N 0.739 121.105 120.400 -0.056 0.000 2.057 140 K HA 0.000 4.592 4.320 0.453 0.000 0.207 140 K C 2.126 178.683 176.600 -0.071 0.000 1.049 140 K CA 0.853 57.107 56.287 -0.054 0.000 0.931 140 K CB -0.071 32.397 32.500 -0.054 0.000 0.714 140 K HN 0.161 nan 8.250 nan 0.000 0.440 141 I N 0.310 120.791 120.570 -0.149 0.000 2.252 141 I HA -0.241 4.201 4.170 0.453 0.000 0.245 141 I C 2.113 178.137 176.117 -0.155 0.000 1.102 141 I CA 0.844 62.002 61.300 -0.236 0.000 1.385 141 I CB -0.228 37.407 38.000 -0.608 0.000 1.064 141 I HN -0.063 nan 8.210 nan 0.000 0.414 142 V N 0.884 120.727 119.914 -0.118 0.000 2.332 142 V HA -0.297 4.095 4.120 0.453 0.000 0.248 142 V C 2.637 178.759 176.094 0.047 0.000 1.055 142 V CA 1.891 64.191 62.300 0.000 0.000 1.038 142 V CB -0.759 31.075 31.823 0.018 0.000 0.651 142 V HN 0.400 nan 8.190 nan 0.000 0.450 143 R N -0.896 119.614 120.500 0.017 0.000 2.115 143 R HA -0.087 4.525 4.340 0.453 0.000 0.230 143 R C 2.292 178.616 176.300 0.040 0.000 1.111 143 R CA 1.419 57.532 56.100 0.022 0.000 0.976 143 R CB -0.124 30.178 30.300 0.003 0.000 0.870 143 R HN 0.438 nan 8.270 nan 0.000 0.445 144 M N -1.199 118.435 119.600 0.057 0.000 2.193 144 M HA -0.138 4.613 4.480 0.453 0.000 0.265 144 M C 1.507 177.872 176.300 0.108 0.000 1.071 144 M CA 1.362 56.702 55.300 0.068 0.000 1.140 144 M CB -0.193 32.448 32.600 0.067 0.000 1.369 144 M HN 0.123 nan 8.290 nan 0.000 0.423 145 Y N -0.065 120.225 120.300 -0.017 0.000 2.574 145 Y HA -0.039 4.564 4.550 0.089 0.000 0.294 145 Y C 1.462 177.376 175.900 0.023 0.000 1.142 145 Y CA 0.688 58.801 58.100 0.022 0.000 1.314 145 Y CB 0.143 38.642 38.460 0.066 0.000 0.991 145 Y HN 0.070 nan 8.280 nan 0.000 0.555 146 S N 0.551 116.335 115.700 0.141 0.000 2.158 146 S HA 0.291 5.032 4.470 0.453 0.000 0.160 146 S C -2.189 172.429 174.600 0.030 0.000 1.693 146 S CA -1.222 57.021 58.200 0.072 0.000 1.251 146 S CB 0.477 63.718 63.200 0.069 0.000 1.153 146 S HN -0.008 nan 8.310 nan 0.000 0.439 147 P HA 0.149 nan 4.420 nan 0.000 0.238 147 P C 0.244 177.538 177.300 -0.010 0.000 1.183 147 P CA 0.252 63.352 63.100 0.001 0.000 0.813 147 P CB -0.360 31.337 31.700 -0.006 0.000 0.944 148 T N 1.128 115.675 114.554 -0.011 0.000 2.866 148 T HA 0.048 4.670 4.350 0.453 0.000 0.293 148 T C 0.623 175.303 174.700 -0.033 0.000 1.005 148 T CA 0.502 62.592 62.100 -0.016 0.000 1.162 148 T CB -0.077 68.785 68.868 -0.010 0.000 0.968 148 T HN -0.007 nan 8.240 nan 0.000 0.530 149 S N 1.327 117.007 115.700 -0.034 0.000 2.585 149 S HA 0.156 4.898 4.470 0.453 0.000 0.273 149 S C 1.536 176.087 174.600 -0.081 0.000 1.339 149 S CA -0.870 57.299 58.200 -0.051 0.000 1.028 149 S CB 0.186 63.365 63.200 -0.036 0.000 0.906 149 S HN 0.611 nan 8.310 nan 0.000 0.528 150 I N 4.592 125.083 120.570 -0.132 0.000 2.264 150 I HA -0.142 4.300 4.170 0.453 0.000 0.248 150 I C 1.816 177.856 176.117 -0.129 0.000 1.111 150 I CA 1.552 62.712 61.300 -0.234 0.000 1.382 150 I CB -0.414 37.388 38.000 -0.330 0.000 1.060 150 I HN 0.780 nan 8.210 nan 0.000 0.418 151 L N 0.065 121.252 121.223 -0.060 0.000 2.187 151 L HA -0.218 4.394 4.340 0.453 0.000 0.213 151 L C 1.339 178.224 176.870 0.024 0.000 1.100 151 L CA 1.290 56.129 54.840 -0.001 0.000 0.765 151 L CB -0.907 41.151 42.059 -0.002 0.000 0.904 151 L HN 0.285 nan 8.230 nan 0.000 0.437 152 D N -0.269 120.137 120.400 0.011 0.000 2.339 152 D HA 0.120 5.031 4.640 0.453 0.000 0.217 152 D C 0.691 177.026 176.300 0.059 0.000 1.050 152 D CA 0.265 54.282 54.000 0.028 0.000 0.856 152 D CB 0.492 41.300 40.800 0.013 0.000 0.922 152 D HN 0.141 nan 8.370 nan 0.000 0.518 153 I N 2.346 122.965 120.570 0.081 0.000 2.308 153 I HA 0.167 4.609 4.170 0.453 0.000 0.293 153 I C 0.388 176.694 176.117 0.315 0.000 1.078 153 I CA 0.015 61.421 61.300 0.176 0.000 1.292 153 I CB -0.049 38.032 38.000 0.134 0.000 1.423 153 I HN -0.317 nan 8.210 nan 0.000 0.493 154 R N 4.547 125.183 120.500 0.227 0.000 2.628 154 R HA 0.362 4.974 4.340 0.453 0.000 0.288 154 R C -0.363 175.877 176.300 -0.100 0.000 0.980 154 R CA -0.906 55.241 56.100 0.077 0.000 0.891 154 R CB 2.266 32.578 30.300 0.021 0.000 1.188 154 R HN 0.507 nan 8.270 nan 0.000 0.450 155 Q N 1.394 120.836 119.800 -0.598 0.000 2.300 155 Q HA 0.107 4.719 4.340 0.453 0.000 0.280 155 Q C 0.134 176.019 176.000 -0.193 0.000 1.033 155 Q CA 0.038 55.486 55.803 -0.592 0.000 0.903 155 Q CB 0.818 29.042 28.738 -0.858 0.000 1.195 155 Q HN 0.834 nan 8.270 nan 0.000 0.386 156 G N 4.218 112.976 108.800 -0.071 0.000 2.614 156 G HA2 0.072 4.304 3.960 0.453 0.000 0.239 156 G HA3 0.072 4.304 3.960 0.453 0.000 0.239 156 G C -1.602 173.277 174.900 -0.034 0.000 1.240 156 G CA -0.877 44.206 45.100 -0.028 0.000 0.842 156 G HN 0.691 nan 8.290 nan 0.000 0.584 157 P HA 0.019 nan 4.420 nan 0.000 0.219 157 P C 1.270 178.566 177.300 -0.006 0.000 1.150 157 P CA 2.009 65.098 63.100 -0.019 0.000 0.814 157 P CB 0.274 31.966 31.700 -0.012 0.000 0.787 158 K N 0.017 120.420 120.400 0.004 0.000 2.358 158 K HA 0.114 4.706 4.320 0.453 0.000 0.200 158 K C 0.871 177.488 176.600 0.028 0.000 1.030 158 K CA -0.067 56.229 56.287 0.014 0.000 1.097 158 K CB -0.601 31.907 32.500 0.013 0.000 0.862 158 K HN 0.233 nan 8.250 nan 0.000 0.534 159 E N 2.257 122.476 120.200 0.032 0.000 2.324 159 E HA 0.115 4.737 4.350 0.453 0.000 0.271 159 E C -2.442 174.212 176.600 0.090 0.000 1.028 159 E CA -2.223 54.211 56.400 0.057 0.000 0.890 159 E CB 0.639 30.375 29.700 0.060 0.000 1.004 159 E HN 0.164 nan 8.360 nan 0.000 0.431 160 P HA -0.087 nan 4.420 nan 0.000 0.267 160 P C -0.086 177.340 177.300 0.210 0.000 1.200 160 P CA 0.097 63.278 63.100 0.135 0.000 0.772 160 P CB 0.336 32.097 31.700 0.101 0.000 0.855 161 F N 3.233 123.235 119.950 0.086 0.000 2.216 161 F HA -0.132 4.670 4.527 0.458 0.000 0.300 161 F C 2.304 178.199 175.800 0.158 0.000 1.085 161 F CA 1.433 59.519 58.000 0.143 0.000 1.326 161 F CB -0.217 38.843 39.000 0.101 0.000 1.027 161 F HN 0.244 nan 8.300 nan 0.000 0.497 162 R N 0.334 120.896 120.500 0.103 0.000 2.081 162 R HA -0.161 4.451 4.340 0.453 0.000 0.235 162 R C 1.795 178.074 176.300 -0.036 0.000 1.131 162 R CA 2.031 58.123 56.100 -0.012 0.000 0.960 162 R CB -0.588 29.742 30.300 0.051 0.000 0.856 162 R HN 0.208 nan 8.270 nan 0.000 0.436 163 D N -0.316 120.102 120.400 0.031 0.000 2.123 163 D HA -0.208 4.704 4.640 0.453 0.000 0.196 163 D C 1.609 177.935 176.300 0.043 0.000 0.992 163 D CA 1.219 55.244 54.000 0.041 0.000 0.833 163 D CB -0.500 40.340 40.800 0.067 0.000 0.954 163 D HN 0.350 nan 8.370 nan 0.000 0.455 164 Y N 1.469 121.717 120.300 -0.087 0.000 2.242 164 Y HA -0.147 4.675 4.550 0.453 0.000 0.291 164 Y C 2.010 177.828 175.900 -0.137 0.000 1.137 164 Y CA 0.894 58.937 58.100 -0.094 0.000 1.181 164 Y CB -0.395 38.003 38.460 -0.104 0.000 0.989 164 Y HN -0.185 nan 8.280 nan 0.000 0.527 165 V N 0.794 120.382 119.914 -0.544 0.000 2.515 165 V HA -0.236 4.156 4.120 0.453 0.000 0.250 165 V C 1.991 178.000 176.094 -0.141 0.000 1.058 165 V CA 2.032 63.998 62.300 -0.557 0.000 1.064 165 V CB -0.666 30.856 31.823 -0.502 0.000 0.675 165 V HN 0.343 nan 8.190 nan 0.000 0.461 166 D N 0.235 120.589 120.400 -0.077 0.000 2.117 166 D HA -0.131 4.781 4.640 0.453 0.000 0.197 166 D C 2.442 178.754 176.300 0.019 0.000 0.987 166 D CA 1.220 55.229 54.000 0.015 0.000 0.829 166 D CB -0.205 40.602 40.800 0.011 0.000 0.961 166 D HN 0.411 nan 8.370 nan 0.000 0.460 167 R N -0.491 120.000 120.500 -0.015 0.000 2.092 167 R HA -0.062 4.550 4.340 0.453 0.000 0.231 167 R C 2.315 178.587 176.300 -0.045 0.000 1.119 167 R CA 0.466 56.563 56.100 -0.004 0.000 0.970 167 R CB -0.516 29.806 30.300 0.036 0.000 0.864 167 R HN 0.184 nan 8.270 nan 0.000 0.440 168 F N 0.695 120.451 119.950 -0.323 0.000 2.043 168 F HA -0.291 4.509 4.527 0.456 0.000 0.297 168 F C 1.798 177.355 175.800 -0.405 0.000 1.121 168 F CA 1.668 59.399 58.000 -0.448 0.000 1.199 168 F CB -0.246 38.283 39.000 -0.786 0.000 0.968 168 F HN -0.075 nan 8.300 nan 0.000 0.478 169 Y N 0.120 120.478 120.300 0.096 0.000 2.373 169 Y HA -0.106 4.714 4.550 0.449 0.000 0.293 169 Y C 2.299 178.179 175.900 -0.033 0.000 1.129 169 Y CA 1.429 59.549 58.100 0.033 0.000 1.226 169 Y CB -0.750 37.743 38.460 0.055 0.000 1.000 169 Y HN 0.061 nan 8.280 nan 0.000 0.549 170 K N 0.120 120.577 120.400 0.094 0.000 2.026 170 K HA -0.146 4.446 4.320 0.453 0.000 0.208 170 K C 1.895 178.489 176.600 -0.009 0.000 1.048 170 K CA 2.227 58.540 56.287 0.043 0.000 0.929 170 K CB -0.650 31.869 32.500 0.033 0.000 0.713 170 K HN 0.111 nan 8.250 nan 0.000 0.439 171 T N 1.436 115.945 114.554 -0.075 0.000 2.708 171 T HA -0.099 4.523 4.350 0.453 0.000 0.266 171 T C 1.695 176.313 174.700 -0.136 0.000 1.037 171 T CA 1.551 63.581 62.100 -0.116 0.000 1.146 171 T CB -0.240 68.521 68.868 -0.179 0.000 0.865 171 T HN 0.138 nan 8.240 nan 0.000 0.435 172 L N 0.322 121.426 121.223 -0.198 0.000 2.079 172 L HA -0.114 4.498 4.340 0.453 0.000 0.210 172 L C 2.912 179.759 176.870 -0.038 0.000 1.081 172 L CA 1.398 56.149 54.840 -0.148 0.000 0.752 172 L CB -0.419 41.553 42.059 -0.144 0.000 0.896 172 L HN 0.181 nan 8.230 nan 0.000 0.433 173 R N -0.066 120.437 120.500 0.006 0.000 2.075 173 R HA -0.136 4.476 4.340 0.453 0.000 0.232 173 R C 2.344 178.651 176.300 0.013 0.000 1.126 173 R CA 1.236 57.352 56.100 0.026 0.000 0.963 173 R CB -0.207 30.120 30.300 0.045 0.000 0.858 173 R HN 0.333 nan 8.270 nan 0.000 0.435 174 A N 1.106 123.929 122.820 0.005 0.000 1.978 174 A HA -0.183 4.409 4.320 0.453 0.000 0.220 174 A C 1.517 179.099 177.584 -0.003 0.000 1.170 174 A CA 1.582 53.623 52.037 0.007 0.000 0.636 174 A CB -0.315 18.691 19.000 0.010 0.000 0.810 174 A HN 0.493 nan 8.150 nan 0.000 0.448 175 E N -0.667 119.521 120.200 -0.020 0.000 2.494 175 E HA 0.066 4.688 4.350 0.453 0.000 0.193 175 E C -0.406 176.189 176.600 -0.009 0.000 1.074 175 E CA -0.014 56.373 56.400 -0.021 0.000 0.867 175 E CB -0.055 29.619 29.700 -0.042 0.000 0.924 175 E HN 0.634 nan 8.360 nan 0.000 0.502 176 Q N -0.169 119.632 119.800 0.001 0.000 2.431 176 Q HA -0.220 4.392 4.340 0.453 0.000 0.344 176 Q C -0.572 175.433 176.000 0.009 0.000 1.384 176 Q CA 0.447 56.257 55.803 0.011 0.000 0.984 176 Q CB -1.486 27.261 28.738 0.014 0.000 1.204 176 Q HN 0.373 nan 8.270 nan 0.000 0.392 177 A N 0.918 123.742 122.820 0.006 0.000 2.488 177 A HA 0.472 5.064 4.320 0.453 0.000 0.249 177 A C 0.748 178.346 177.584 0.023 0.000 1.083 177 A CA 0.197 52.239 52.037 0.008 0.000 0.768 177 A CB 0.427 19.427 19.000 0.000 0.000 1.017 177 A HN 0.720 nan 8.150 nan 0.000 0.496 178 S N 1.953 117.667 115.700 0.022 0.000 2.566 178 S HA 0.011 4.753 4.470 0.453 0.000 0.280 178 S C 0.948 175.570 174.600 0.036 0.000 1.343 178 S CA 0.442 58.658 58.200 0.027 0.000 1.036 178 S CB 0.663 63.877 63.200 0.023 0.000 0.866 178 S HN 0.790 nan 8.310 nan 0.000 0.526 179 Q N 1.702 121.524 119.800 0.036 0.000 2.181 179 Q HA -0.067 4.545 4.340 0.453 0.000 0.205 179 Q C 2.441 178.470 176.000 0.049 0.000 0.980 179 Q CA 2.471 58.300 55.803 0.043 0.000 0.862 179 Q CB -1.090 27.668 28.738 0.033 0.000 0.905 179 Q HN 1.007 nan 8.270 nan 0.000 0.429 180 E N -0.727 119.497 120.200 0.040 0.000 2.031 180 E HA -0.137 4.485 4.350 0.453 0.000 0.193 180 E C 2.043 178.672 176.600 0.048 0.000 0.994 180 E CA 1.712 58.137 56.400 0.041 0.000 0.800 180 E CB -1.144 28.575 29.700 0.031 0.000 0.752 180 E HN 0.267 nan 8.360 nan 0.000 0.447 181 V N 1.301 121.240 119.914 0.042 0.000 2.343 181 V HA -0.188 4.203 4.120 0.453 0.000 0.247 181 V C 3.065 179.193 176.094 0.058 0.000 1.051 181 V CA 2.883 65.206 62.300 0.039 0.000 1.036 181 V CB -1.107 30.729 31.823 0.021 0.000 0.654 181 V HN 0.776 nan 8.190 nan 0.000 0.451 182 K N 0.429 120.876 120.400 0.078 0.000 2.026 182 K HA -0.227 4.365 4.320 0.453 0.000 0.208 182 K C 1.864 178.573 176.600 0.181 0.000 1.048 182 K CA 1.882 58.253 56.287 0.140 0.000 0.929 182 K CB -1.044 31.556 32.500 0.168 0.000 0.713 182 K HN 0.594 nan 8.250 nan 0.000 0.439 183 N N 0.590 119.369 118.700 0.133 0.000 2.120 183 N HA -0.076 4.936 4.740 0.453 0.000 0.188 183 N C 2.158 177.735 175.510 0.112 0.000 1.024 183 N CA 1.744 54.867 53.050 0.122 0.000 0.852 183 N CB -0.530 38.006 38.487 0.081 0.000 1.003 183 N HN 0.522 nan 8.380 nan 0.000 0.424 184 A N 0.940 123.814 122.820 0.090 0.000 1.933 184 A HA 0.011 4.603 4.320 0.453 0.000 0.218 184 A C 2.341 179.986 177.584 0.101 0.000 1.175 184 A CA 1.964 54.048 52.037 0.079 0.000 0.628 184 A CB -0.755 18.280 19.000 0.058 0.000 0.814 184 A HN 0.333 nan 8.150 nan 0.000 0.444 185 A N -1.248 121.647 122.820 0.124 0.000 1.969 185 A HA -0.008 4.584 4.320 0.453 0.000 0.218 185 A C 2.273 180.034 177.584 0.295 0.000 1.169 185 A CA 2.103 54.249 52.037 0.183 0.000 0.635 185 A CB -1.011 18.053 19.000 0.106 0.000 0.810 185 A HN 0.427 nan 8.150 nan 0.000 0.445 186 T N -0.230 114.471 114.554 0.245 0.000 2.668 186 T HA 0.006 4.628 4.350 0.453 0.000 0.262 186 T C 2.332 177.082 174.700 0.085 0.000 1.045 186 T CA 2.189 64.385 62.100 0.161 0.000 1.152 186 T CB -0.550 68.454 68.868 0.226 0.000 0.864 186 T HN 0.743 nan 8.240 nan 0.000 0.419 187 E N 1.244 121.502 120.200 0.097 0.000 2.085 187 E HA -0.193 4.429 4.350 0.453 0.000 0.194 187 E C 2.202 178.840 176.600 0.063 0.000 0.994 187 E CA 2.024 58.465 56.400 0.069 0.000 0.801 187 E CB -1.512 28.227 29.700 0.064 0.000 0.743 187 E HN 0.621 nan 8.360 nan 0.000 0.453 188 T N 0.211 114.813 114.554 0.080 0.000 2.837 188 T HA 0.156 4.777 4.350 0.453 0.000 0.242 188 T C 2.233 176.989 174.700 0.093 0.000 1.044 188 T CA 0.962 63.109 62.100 0.078 0.000 1.202 188 T CB -0.366 68.550 68.868 0.080 0.000 0.905 188 T HN 0.267 nan 8.240 nan 0.000 0.413 189 L N 0.779 122.090 121.223 0.148 0.000 2.141 189 L HA -0.010 4.602 4.340 0.453 0.000 0.209 189 L C 2.452 179.426 176.870 0.173 0.000 1.094 189 L CA 0.501 55.464 54.840 0.205 0.000 0.763 189 L CB -0.547 41.697 42.059 0.309 0.000 0.908 189 L HN 0.167 nan 8.230 nan 0.000 0.437 190 L N -0.377 120.824 121.223 -0.037 0.000 1.976 190 L HA -0.159 4.453 4.340 0.453 0.000 0.209 190 L C 2.415 179.295 176.870 0.016 0.000 1.071 190 L CA 1.745 56.369 54.840 -0.360 0.000 0.746 190 L CB -0.439 41.254 42.059 -0.610 0.000 0.890 190 L HN -0.090 nan 8.230 nan 0.000 0.432 191 V N -0.568 119.373 119.914 0.046 0.000 2.261 191 V HA -0.335 4.057 4.120 0.453 0.000 0.246 191 V C 2.572 178.712 176.094 0.077 0.000 1.047 191 V CA 1.819 64.169 62.300 0.082 0.000 1.015 191 V CB -0.789 31.060 31.823 0.044 0.000 0.642 191 V HN 0.592 nan 8.190 nan 0.000 0.446 192 Q N 1.056 120.898 119.800 0.069 0.000 2.118 192 Q HA -0.256 4.356 4.340 0.453 0.000 0.211 192 Q C 1.631 177.672 176.000 0.068 0.000 0.998 192 Q CA 2.404 58.246 55.803 0.065 0.000 0.872 192 Q CB -0.359 28.425 28.738 0.076 0.000 0.925 192 Q HN 0.655 nan 8.270 nan 0.000 0.414 193 N N -0.604 118.165 118.700 0.115 0.000 2.270 193 N HA 0.246 5.258 4.740 0.453 0.000 0.198 193 N C -0.807 174.660 175.510 -0.072 0.000 1.117 193 N CA 0.635 53.738 53.050 0.089 0.000 0.845 193 N CB 0.221 38.837 38.487 0.215 0.000 0.980 193 N HN 0.326 nan 8.380 nan 0.000 0.486 194 A N 1.356 124.148 122.820 -0.047 0.000 2.406 194 A HA 0.237 4.829 4.320 0.453 0.000 0.243 194 A C 0.715 178.212 177.584 -0.144 0.000 1.082 194 A CA -0.519 51.420 52.037 -0.162 0.000 0.786 194 A CB 0.094 19.135 19.000 0.068 0.000 1.029 194 A HN 0.416 nan 8.150 nan 0.000 0.495 195 N N 0.930 119.537 118.700 -0.154 0.000 2.399 195 N HA 0.233 5.245 4.740 0.453 0.000 0.250 195 N C -2.433 173.039 175.510 -0.063 0.000 1.272 195 N CA -1.460 51.533 53.050 -0.096 0.000 0.928 195 N CB -0.207 38.232 38.487 -0.080 0.000 1.158 195 N HN 0.159 nan 8.380 nan 0.000 0.463 196 P HA -0.111 nan 4.420 nan 0.000 0.215 196 P C 0.389 177.663 177.300 -0.043 0.000 1.153 196 P CA 1.353 64.430 63.100 -0.039 0.000 0.853 196 P CB 0.127 31.809 31.700 -0.029 0.000 0.788 197 D N -0.865 119.509 120.400 -0.043 0.000 2.106 197 D HA -0.163 4.749 4.640 0.453 0.000 0.191 197 D C 2.091 178.347 176.300 -0.074 0.000 0.997 197 D CA 1.154 55.125 54.000 -0.048 0.000 0.834 197 D CB -1.221 39.555 40.800 -0.039 0.000 0.956 197 D HN 0.148 nan 8.370 nan 0.000 0.448 198 C N 0.657 119.902 119.300 -0.092 0.000 2.446 198 C HA -0.071 4.660 4.460 0.453 0.000 0.277 198 C C 2.543 177.439 174.990 -0.156 0.000 1.275 198 C CA 0.273 59.191 59.018 -0.167 0.000 1.727 198 C CB -0.663 26.957 27.740 -0.200 0.000 2.010 198 C HN 0.371 nan 8.230 nan 0.000 0.486 199 K N 0.329 120.673 120.400 -0.093 0.000 2.103 199 K HA -0.175 4.417 4.320 0.453 0.000 0.207 199 K C 1.894 178.458 176.600 -0.060 0.000 1.048 199 K CA 1.772 58.022 56.287 -0.061 0.000 0.930 199 K CB -0.179 32.299 32.500 -0.037 0.000 0.716 199 K HN 0.455 nan 8.250 nan 0.000 0.444 200 T N 1.264 115.782 114.554 -0.060 0.000 2.732 200 T HA -0.047 4.575 4.350 0.453 0.000 0.261 200 T C 1.770 176.434 174.700 -0.059 0.000 1.040 200 T CA 1.333 63.403 62.100 -0.049 0.000 1.145 200 T CB -0.109 68.734 68.868 -0.042 0.000 0.866 200 T HN 0.175 nan 8.240 nan 0.000 0.427 201 I N 1.001 121.523 120.570 -0.080 0.000 2.194 201 I HA -0.190 4.252 4.170 0.453 0.000 0.246 201 I C 2.197 178.257 176.117 -0.095 0.000 1.093 201 I CA 1.373 62.619 61.300 -0.090 0.000 1.355 201 I CB -0.441 37.486 38.000 -0.122 0.000 1.046 201 I HN 0.227 nan 8.210 nan 0.000 0.413 202 L N 0.072 121.227 121.223 -0.114 0.000 2.156 202 L HA -0.150 4.462 4.340 0.453 0.000 0.208 202 L C 2.611 179.451 176.870 -0.051 0.000 1.095 202 L CA 0.910 55.691 54.840 -0.099 0.000 0.770 202 L CB -0.564 41.427 42.059 -0.114 0.000 0.914 202 L HN 0.153 nan 8.230 nan 0.000 0.439 203 K N 0.532 120.907 120.400 -0.041 0.000 2.057 203 K HA -0.091 4.501 4.320 0.453 0.000 0.207 203 K C 2.231 178.817 176.600 -0.023 0.000 1.049 203 K CA 1.446 57.718 56.287 -0.024 0.000 0.931 203 K CB -0.498 31.989 32.500 -0.020 0.000 0.714 203 K HN 0.252 nan 8.250 nan 0.000 0.440 204 A N 1.735 124.538 122.820 -0.029 0.000 1.948 204 A HA -0.150 4.442 4.320 0.453 0.000 0.220 204 A C 2.288 179.858 177.584 -0.023 0.000 1.177 204 A CA 1.273 53.295 52.037 -0.025 0.000 0.636 204 A CB -0.719 18.264 19.000 -0.030 0.000 0.815 204 A HN 0.207 nan 8.150 nan 0.000 0.449 205 L N -1.349 119.858 121.223 -0.028 0.000 2.187 205 L HA 0.009 4.621 4.340 0.453 0.000 0.213 205 L C 1.510 178.373 176.870 -0.012 0.000 1.100 205 L CA 0.632 55.459 54.840 -0.022 0.000 0.765 205 L CB -1.080 40.963 42.059 -0.026 0.000 0.904 205 L HN 0.724 nan 8.230 nan 0.000 0.437 206 G N -0.699 108.095 108.800 -0.010 0.000 2.829 206 G HA2 -0.184 4.048 3.960 0.453 0.000 0.628 206 G HA3 -0.184 4.048 3.960 0.453 0.000 0.628 206 G C -2.573 172.328 174.900 0.002 0.000 1.412 206 G CA -0.942 44.156 45.100 -0.003 0.000 0.864 206 G HN 0.069 nan 8.290 nan 0.000 0.544 207 P HA 0.473 nan 4.420 nan 0.000 0.274 207 P C 1.067 178.374 177.300 0.011 0.000 1.246 207 P CA 1.581 64.687 63.100 0.011 0.000 0.795 207 P CB 0.679 32.385 31.700 0.011 0.000 1.006 208 G N -0.366 108.443 108.800 0.016 0.000 2.159 208 G HA2 -0.150 4.082 3.960 0.453 0.000 0.256 208 G HA3 -0.150 4.082 3.960 0.453 0.000 0.256 208 G C 0.408 175.318 174.900 0.016 0.000 0.977 208 G CA -0.006 45.104 45.100 0.016 0.000 0.652 208 G HN 0.833 nan 8.290 nan 0.000 0.531 209 A N 0.898 123.728 122.820 0.017 0.000 2.450 209 A HA 0.648 5.240 4.320 0.453 0.000 0.255 209 A C 1.106 178.706 177.584 0.028 0.000 1.096 209 A CA 1.104 53.152 52.037 0.018 0.000 0.778 209 A CB 0.117 19.126 19.000 0.014 0.000 1.031 209 A HN 1.825 nan 8.150 nan 0.000 0.494 210 T N 0.933 115.503 114.554 0.026 0.000 2.860 210 T HA 0.242 4.864 4.350 0.453 0.000 0.299 210 T C 1.126 175.853 174.700 0.046 0.000 1.045 210 T CA -0.104 62.014 62.100 0.030 0.000 1.071 210 T CB 0.482 69.363 68.868 0.021 0.000 0.985 210 T HN 0.709 nan 8.240 nan 0.000 0.537 211 L N 0.798 122.051 121.223 0.049 0.000 2.079 211 L HA -0.015 4.597 4.340 0.453 0.000 0.210 211 L C 2.627 179.544 176.870 0.078 0.000 1.081 211 L CA 2.100 56.984 54.840 0.073 0.000 0.752 211 L CB -1.120 40.965 42.059 0.044 0.000 0.896 211 L HN 0.999 nan 8.230 nan 0.000 0.433 212 E N -0.429 119.798 120.200 0.046 0.000 2.038 212 E HA -0.288 4.334 4.350 0.453 0.000 0.195 212 E C 1.991 178.621 176.600 0.050 0.000 1.000 212 E CA 1.778 58.204 56.400 0.044 0.000 0.803 212 E CB -0.142 29.573 29.700 0.023 0.000 0.750 212 E HN 0.673 nan 8.360 nan 0.000 0.448 213 E N -0.001 120.222 120.200 0.038 0.000 2.058 213 E HA -0.221 4.401 4.350 0.453 0.000 0.194 213 E C 2.213 178.830 176.600 0.027 0.000 0.997 213 E CA 1.732 58.148 56.400 0.025 0.000 0.801 213 E CB -0.116 29.593 29.700 0.015 0.000 0.746 213 E HN 0.371 nan 8.360 nan 0.000 0.450 214 M N -0.249 119.382 119.600 0.051 0.000 2.117 214 M HA -0.178 4.574 4.480 0.453 0.000 0.262 214 M C 2.346 178.694 176.300 0.080 0.000 1.065 214 M CA 1.481 56.808 55.300 0.045 0.000 1.114 214 M CB -0.204 32.473 32.600 0.129 0.000 1.361 214 M HN 0.159 nan 8.290 nan 0.000 0.408 215 M N -0.918 118.807 119.600 0.209 0.000 2.254 215 M HA -0.116 4.636 4.480 0.453 0.000 0.265 215 M C 2.051 178.437 176.300 0.143 0.000 1.066 215 M CA 1.342 56.821 55.300 0.297 0.000 1.123 215 M CB -0.513 32.236 32.600 0.247 0.000 1.388 215 M HN 0.265 nan 8.290 nan 0.000 0.425 216 T N 0.998 115.598 114.554 0.075 0.000 2.708 216 T HA -0.112 4.510 4.350 0.453 0.000 0.266 216 T C 1.889 176.592 174.700 0.005 0.000 1.037 216 T CA 1.616 63.739 62.100 0.038 0.000 1.146 216 T CB -0.340 68.543 68.868 0.024 0.000 0.865 216 T HN 0.500 nan 8.240 nan 0.000 0.435 217 A N 0.177 122.980 122.820 -0.027 0.000 2.024 217 A HA -0.104 4.488 4.320 0.453 0.000 0.220 217 A C 2.238 179.761 177.584 -0.102 0.000 1.164 217 A CA 1.301 53.298 52.037 -0.067 0.000 0.643 217 A CB -0.869 18.076 19.000 -0.092 0.000 0.806 217 A HN 0.642 nan 8.150 nan 0.000 0.451 218 C N 0.162 119.382 119.300 -0.133 0.000 2.884 218 C HA 0.254 4.986 4.460 0.453 0.000 0.287 218 C C 1.176 176.164 174.990 -0.003 0.000 1.310 218 C CA -0.274 58.648 59.018 -0.160 0.000 1.725 218 C CB -1.704 25.740 27.740 -0.494 0.000 2.060 218 C HN 0.781 nan 8.230 nan 0.000 0.618 219 Q N 0.000 119.818 119.800 0.030 0.000 2.315 219 Q HA 0.000 4.612 4.340 0.453 0.000 0.214 219 Q CA 0.000 55.839 55.803 0.059 0.000 1.022 219 Q CB 0.000 28.776 28.738 0.064 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481