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 2z1o_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.081 0.000 1.055 2 S CA 0.000 58.250 58.200 0.083 0.000 1.107 2 S CB 0.000 63.279 63.200 0.131 0.000 0.593 3 V N 2.130 122.090 119.914 0.076 0.000 3.380 3 V HA 0.418 4.538 4.120 -0.000 0.000 0.268 3 V C 0.503 176.607 176.094 0.017 0.000 1.168 3 V CA 0.491 62.818 62.300 0.045 0.000 1.156 3 V CB -0.504 31.352 31.823 0.056 0.000 0.785 3 V HN 0.694 nan 8.190 nan 0.000 0.487 4 I N 2.232 122.843 120.570 0.068 0.000 2.322 4 I HA 0.488 4.657 4.170 -0.000 0.000 0.292 4 I C 0.140 176.371 176.117 0.189 0.000 1.060 4 I CA -0.084 61.234 61.300 0.031 0.000 1.309 4 I CB 0.544 38.533 38.000 -0.017 0.000 1.415 4 I HN 0.240 nan 8.210 nan 0.000 0.492 5 K N 8.031 128.501 120.400 0.116 0.000 2.123 5 K HA 0.465 4.785 4.320 -0.000 0.000 0.248 5 K C -1.605 175.168 176.600 0.288 0.000 0.969 5 K CA -1.720 54.690 56.287 0.205 0.000 0.882 5 K CB 0.446 32.999 32.500 0.088 0.000 1.080 5 K HN 0.082 nan 8.250 nan 0.000 0.441 6 P HA -0.131 nan 4.420 nan 0.000 0.217 6 P C -0.780 176.656 177.300 0.227 0.000 1.148 6 P CA 1.398 64.701 63.100 0.338 0.000 0.828 6 P CB 0.343 32.164 31.700 0.203 0.000 0.783 7 D N -0.710 119.786 120.400 0.159 0.000 2.593 7 D HA 0.362 5.002 4.640 -0.000 0.000 0.251 7 D C -0.017 176.351 176.300 0.112 0.000 1.140 7 D CA -0.065 54.017 54.000 0.137 0.000 0.855 7 D CB 1.607 42.466 40.800 0.098 0.000 1.267 7 D HN -0.016 nan 8.370 nan 0.000 0.532 8 M N 1.100 120.798 119.600 0.164 0.000 2.691 8 M HA 0.405 4.885 4.480 -0.000 0.000 0.293 8 M C -0.347 176.058 176.300 0.174 0.000 1.259 8 M CA -0.970 54.404 55.300 0.123 0.000 0.827 8 M CB 2.709 35.360 32.600 0.086 0.000 1.753 8 M HN -0.092 nan 8.290 nan 0.000 0.465 9 K N 1.156 121.614 120.400 0.097 0.000 2.211 9 K HA 0.831 5.151 4.320 -0.000 0.000 0.237 9 K C -1.093 175.595 176.600 0.147 0.000 1.002 9 K CA -0.562 55.777 56.287 0.087 0.000 0.885 9 K CB 1.811 34.317 32.500 0.011 0.000 1.136 9 K HN 0.603 nan 8.250 nan 0.000 0.448 10 I N 0.750 121.351 120.570 0.050 0.000 2.686 10 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 10 I C -0.749 175.287 176.117 -0.135 0.000 1.114 10 I CA -0.733 60.540 61.300 -0.044 0.000 1.038 10 I CB 2.395 40.332 38.000 -0.104 0.000 1.238 10 I HN 0.223 nan 8.210 nan 0.000 0.420 11 K N 6.171 126.444 120.400 -0.213 0.000 2.513 11 K HA 0.768 5.088 4.320 -0.000 0.000 0.251 11 K C -1.724 174.764 176.600 -0.186 0.000 0.939 11 K CA -0.725 55.476 56.287 -0.143 0.000 0.793 11 K CB 3.018 35.480 32.500 -0.064 0.000 1.241 11 K HN 0.474 nan 8.250 nan 0.000 0.431 12 L N -0.893 120.279 121.223 -0.086 0.000 2.469 12 L HA 0.692 5.032 4.340 -0.000 0.000 0.256 12 L C -1.236 175.697 176.870 0.106 0.000 1.006 12 L CA -0.872 53.994 54.840 0.043 0.000 0.832 12 L CB 2.104 44.257 42.059 0.157 0.000 1.421 12 L HN 0.610 nan 8.230 nan 0.000 0.410 13 R N 2.339 122.934 120.500 0.158 0.000 2.533 13 R HA 0.733 5.073 4.340 -0.000 0.000 0.288 13 R C -1.731 174.675 176.300 0.176 0.000 1.039 13 R CA -0.657 55.529 56.100 0.144 0.000 0.909 13 R CB 1.760 32.111 30.300 0.086 0.000 1.195 13 R HN 1.010 nan 8.270 nan 0.000 0.438 14 M N 3.615 123.349 119.600 0.223 0.000 2.294 14 M HA 0.416 4.895 4.480 -0.000 0.000 0.335 14 M C -1.341 174.986 176.300 0.046 0.000 1.079 14 M CA -0.278 55.131 55.300 0.181 0.000 0.982 14 M CB 1.798 34.597 32.600 0.331 0.000 1.651 14 M HN 0.648 nan 8.290 nan 0.000 0.437 15 E N 2.859 123.024 120.200 -0.057 0.000 2.222 15 E HA 0.774 5.124 4.350 -0.000 0.000 0.267 15 E C -0.660 175.764 176.600 -0.294 0.000 0.884 15 E CA -0.663 55.632 56.400 -0.175 0.000 0.764 15 E CB 2.442 32.084 29.700 -0.096 0.000 1.169 15 E HN 0.961 nan 8.360 nan 0.000 0.413 16 G N 0.888 109.319 108.800 -0.615 0.000 2.490 16 G HA2 0.731 4.691 3.960 -0.000 0.000 0.308 16 G HA3 0.731 4.691 3.960 -0.000 0.000 0.308 16 G C -1.771 172.822 174.900 -0.511 0.000 1.286 16 G CA -0.090 44.701 45.100 -0.515 0.000 0.825 16 G HN 0.606 nan 8.290 nan 0.000 0.479 17 A N -1.502 121.324 122.820 0.011 0.000 2.589 17 A HA 0.759 5.079 4.320 -0.000 0.000 0.296 17 A C -1.749 176.069 177.584 0.390 0.000 1.062 17 A CA -0.431 51.779 52.037 0.288 0.000 0.686 17 A CB 1.803 20.872 19.000 0.115 0.000 1.282 17 A HN 1.639 nan 8.150 nan 0.000 0.404 18 V N 2.393 122.505 119.914 0.331 0.000 2.525 18 V HA 0.412 4.532 4.120 -0.000 0.000 0.299 18 V C -0.138 176.077 176.094 0.202 0.000 1.034 18 V CA -0.546 61.829 62.300 0.124 0.000 0.863 18 V CB 1.367 32.921 31.823 -0.448 0.000 0.999 18 V HN 1.019 nan 8.190 nan 0.000 0.423 19 N N 3.918 122.729 118.700 0.185 0.000 2.721 19 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 19 N C 1.159 176.707 175.510 0.064 0.000 1.072 19 N CA 1.855 55.004 53.050 0.165 0.000 0.710 19 N CB -1.088 37.546 38.487 0.245 0.000 0.993 19 N HN 1.558 nan 8.380 nan 0.000 0.547 20 G N -1.742 107.060 108.800 0.003 0.000 2.179 20 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 20 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 20 G C -0.295 174.459 174.900 -0.244 0.000 0.977 20 G CA 0.508 45.523 45.100 -0.141 0.000 0.641 20 G HN 0.681 nan 8.290 nan 0.000 0.533 21 H N 1.570 120.732 119.070 0.154 0.000 2.556 21 H HA 0.356 4.912 4.556 -0.000 0.000 0.310 21 H C -2.193 173.305 175.328 0.285 0.000 1.057 21 H CA -1.216 54.945 56.048 0.189 0.000 1.264 21 H CB 1.787 31.665 29.762 0.193 0.000 1.404 21 H HN 0.269 nan 8.280 nan 0.000 0.462 22 P HA 0.152 nan 4.420 nan 0.000 0.274 22 P C -0.653 176.866 177.300 0.364 0.000 1.231 22 P CA -0.087 63.151 63.100 0.228 0.000 0.790 22 P CB 0.890 32.649 31.700 0.097 0.000 0.951 23 F N -1.433 118.608 119.950 0.151 0.000 2.773 23 F HA 0.812 5.339 4.527 -0.000 0.000 0.314 23 F C -2.101 173.776 175.800 0.127 0.000 1.160 23 F CA -1.401 56.686 58.000 0.145 0.000 0.920 23 F CB 0.824 39.937 39.000 0.189 0.000 1.323 23 F HN 0.517 nan 8.300 nan 0.000 0.457 24 A N 1.723 124.676 122.820 0.222 0.000 2.488 24 A HA 0.855 5.174 4.320 -0.000 0.000 0.298 24 A C -1.744 175.998 177.584 0.264 0.000 1.044 24 A CA -0.680 51.430 52.037 0.122 0.000 0.693 24 A CB 1.385 20.423 19.000 0.065 0.000 1.272 24 A HN 0.841 nan 8.150 nan 0.000 0.402 25 I N 1.040 121.774 120.570 0.272 0.000 2.686 25 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 25 I C -0.442 175.788 176.117 0.188 0.000 1.114 25 I CA -0.348 61.116 61.300 0.272 0.000 1.038 25 I CB 2.567 40.821 38.000 0.424 0.000 1.238 25 I HN 0.745 nan 8.210 nan 0.000 0.420 26 E N 2.600 122.859 120.200 0.099 0.000 2.277 26 E HA 0.762 5.112 4.350 -0.000 0.000 0.266 26 E C -0.655 175.931 176.600 -0.024 0.000 0.901 26 E CA -0.856 55.576 56.400 0.053 0.000 0.782 26 E CB 2.918 32.644 29.700 0.044 0.000 1.228 26 E HN 0.776 nan 8.360 nan 0.000 0.424 27 G N 0.174 108.948 108.800 -0.044 0.000 2.690 27 G HA2 0.563 4.522 3.960 -0.000 0.000 0.293 27 G HA3 0.563 4.522 3.960 -0.000 0.000 0.293 27 G C -1.478 173.375 174.900 -0.079 0.000 1.399 27 G CA -0.388 44.653 45.100 -0.098 0.000 0.890 27 G HN 0.290 nan 8.290 nan 0.000 0.485 28 V N 0.036 119.902 119.914 -0.081 0.000 2.709 28 V HA 0.964 5.084 4.120 -0.000 0.000 0.308 28 V C 0.539 176.585 176.094 -0.080 0.000 1.062 28 V CA 0.314 62.571 62.300 -0.072 0.000 0.901 28 V CB 1.518 33.311 31.823 -0.050 0.000 1.003 28 V HN 1.405 nan 8.190 nan 0.000 0.425 29 G N 3.103 111.854 108.800 -0.081 0.000 2.706 29 G HA2 0.854 4.814 3.960 -0.000 0.000 0.307 29 G HA3 0.854 4.814 3.960 -0.000 0.000 0.307 29 G C -1.909 172.951 174.900 -0.067 0.000 1.307 29 G CA -0.376 44.669 45.100 -0.092 0.000 0.790 29 G HN 1.095 nan 8.290 nan 0.000 0.503 30 L N -3.131 118.034 121.223 -0.096 0.000 2.671 30 L HA 1.041 5.381 4.340 -0.000 0.000 0.259 30 L C -0.043 176.760 176.870 -0.113 0.000 1.021 30 L CA -0.575 54.242 54.840 -0.038 0.000 0.871 30 L CB 1.341 43.393 42.059 -0.012 0.000 1.472 30 L HN 1.657 nan 8.230 nan 0.000 0.410 31 G N -0.041 108.779 108.800 0.032 0.000 2.550 31 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 31 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 31 G C -1.902 173.195 174.900 0.330 0.000 1.402 31 G CA -0.957 44.160 45.100 0.030 0.000 0.784 31 G HN 0.572 nan 8.290 nan 0.000 0.482 32 K N 1.409 122.012 120.400 0.338 0.000 2.527 32 K HA 0.313 4.632 4.320 -0.000 0.000 0.240 32 K C -2.053 174.736 176.600 0.315 0.000 0.989 32 K CA -1.663 54.803 56.287 0.297 0.000 0.985 32 K CB 2.951 35.578 32.500 0.211 0.000 1.221 32 K HN 0.068 nan 8.250 nan 0.000 0.458 33 P HA -0.180 nan 4.420 nan 0.000 0.216 33 P C 0.508 177.691 177.300 -0.194 0.000 1.153 33 P CA 1.393 64.370 63.100 -0.204 0.000 0.858 33 P CB 0.116 31.463 31.700 -0.587 0.000 0.789 34 F N -0.769 119.252 119.950 0.119 0.000 2.558 34 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 34 F C 2.034 177.906 175.800 0.120 0.000 1.119 34 F CA 0.879 58.946 58.000 0.111 0.000 1.451 34 F CB -0.561 38.489 39.000 0.085 0.000 1.091 34 F HN -0.020 nan 8.300 nan 0.000 0.563 35 E N -0.417 119.943 120.200 0.266 0.000 2.452 35 E HA 0.152 4.502 4.350 -0.000 0.000 0.197 35 E C 1.531 178.243 176.600 0.187 0.000 1.022 35 E CA 0.404 56.925 56.400 0.203 0.000 0.890 35 E CB 0.211 30.016 29.700 0.175 0.000 0.918 35 E HN 0.312 nan 8.360 nan 0.000 0.496 36 G N 2.345 111.270 108.800 0.208 0.000 2.225 36 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 36 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 36 G C -0.224 174.818 174.900 0.236 0.000 1.060 36 G CA 0.491 45.721 45.100 0.217 0.000 0.833 36 G HN 0.111 nan 8.290 nan 0.000 0.498 37 K N -0.225 120.313 120.400 0.230 0.000 2.371 37 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 37 K C 0.054 176.667 176.600 0.021 0.000 0.934 37 K CA -0.768 55.612 56.287 0.155 0.000 0.798 37 K CB 1.892 34.473 32.500 0.135 0.000 1.204 37 K HN 0.571 nan 8.250 nan 0.000 0.427 38 Q N -0.449 119.290 119.800 -0.102 0.000 2.522 38 Q HA 0.619 4.959 4.340 -0.000 0.000 0.285 38 Q C -1.458 174.365 176.000 -0.295 0.000 0.982 38 Q CA -1.075 54.526 55.803 -0.337 0.000 0.805 38 Q CB 2.063 30.347 28.738 -0.756 0.000 1.457 38 Q HN 0.614 nan 8.270 nan 0.000 0.394 39 S N 0.999 116.480 115.700 -0.365 0.000 2.579 39 S HA 0.897 5.366 4.470 -0.000 0.000 0.272 39 S C -0.682 173.746 174.600 -0.287 0.000 1.141 39 S CA -0.761 57.141 58.200 -0.496 0.000 0.843 39 S CB 1.773 64.414 63.200 -0.932 0.000 1.122 39 S HN 0.978 nan 8.310 nan 0.000 0.468 40 M N 0.195 119.673 119.600 -0.203 0.000 2.643 40 M HA 0.633 5.113 4.480 -0.000 0.000 0.276 40 M C -2.445 173.807 176.300 -0.080 0.000 1.200 40 M CA -0.660 54.567 55.300 -0.121 0.000 0.863 40 M CB 1.938 34.482 32.600 -0.094 0.000 1.711 40 M HN 0.416 nan 8.290 nan 0.000 0.492 41 D N 2.794 123.147 120.400 -0.078 0.000 2.256 41 D HA 0.683 5.323 4.640 -0.000 0.000 0.240 41 D C -1.237 175.008 176.300 -0.092 0.000 1.062 41 D CA -0.125 53.837 54.000 -0.064 0.000 0.832 41 D CB 2.343 43.114 40.800 -0.048 0.000 1.135 41 D HN 0.548 nan 8.370 nan 0.000 0.484 42 L N 2.032 123.194 121.223 -0.101 0.000 2.334 42 L HA 0.477 4.817 4.340 -0.000 0.000 0.276 42 L C 0.259 177.106 176.870 -0.040 0.000 1.014 42 L CA -0.668 54.093 54.840 -0.130 0.000 0.815 42 L CB 1.685 43.613 42.059 -0.219 0.000 1.268 42 L HN -0.023 nan 8.230 nan 0.000 0.428 43 K N 2.226 122.623 120.400 -0.006 0.000 2.471 43 K HA 0.480 4.800 4.320 -0.000 0.000 0.252 43 K C -1.257 175.399 176.600 0.092 0.000 0.938 43 K CA -0.826 55.483 56.287 0.036 0.000 0.796 43 K CB 2.806 35.317 32.500 0.018 0.000 1.161 43 K HN 0.202 nan 8.250 nan 0.000 0.425 44 V N 4.561 124.548 119.914 0.122 0.000 2.479 44 V HA 0.020 4.140 4.120 -0.000 0.000 0.281 44 V C 0.938 177.103 176.094 0.119 0.000 1.031 44 V CA 0.210 62.606 62.300 0.159 0.000 1.038 44 V CB 0.719 32.633 31.823 0.151 0.000 0.981 44 V HN 0.699 nan 8.190 nan 0.000 0.478 45 K N 3.065 123.544 120.400 0.132 0.000 2.335 45 K HA 0.319 4.639 4.320 -0.000 0.000 0.195 45 K C 0.318 176.979 176.600 0.100 0.000 1.058 45 K CA 0.412 56.758 56.287 0.098 0.000 0.988 45 K CB 0.835 33.386 32.500 0.086 0.000 0.880 45 K HN 0.727 nan 8.250 nan 0.000 0.513 46 E N -1.067 119.215 120.200 0.138 0.000 2.366 46 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 46 E C -0.327 176.392 176.600 0.198 0.000 0.923 46 E CA -0.290 56.192 56.400 0.137 0.000 0.761 46 E CB 2.145 31.914 29.700 0.114 0.000 1.231 46 E HN 0.139 nan 8.360 nan 0.000 0.443 47 G N 1.225 110.127 108.800 0.170 0.000 2.159 47 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.256 47 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.256 47 G C 0.430 175.402 174.900 0.121 0.000 0.977 47 G CA -0.083 45.136 45.100 0.199 0.000 0.652 47 G HN 0.735 nan 8.290 nan 0.000 0.531 48 G N 0.295 109.145 108.800 0.084 0.000 2.476 48 G HA2 0.685 4.645 3.960 -0.000 0.000 0.286 48 G HA3 0.685 4.645 3.960 -0.000 0.000 0.286 48 G C -1.139 173.767 174.900 0.010 0.000 1.177 48 G CA -0.350 44.766 45.100 0.027 0.000 0.870 48 G HN 0.371 nan 8.290 nan 0.000 0.528 49 P HA 0.215 nan 4.420 nan 0.000 0.276 49 P C -0.011 177.213 177.300 -0.127 0.000 1.230 49 P CA -0.383 62.687 63.100 -0.050 0.000 0.776 49 P CB 1.170 32.846 31.700 -0.040 0.000 0.888 50 L N 5.515 126.603 121.223 -0.226 0.000 2.540 50 L HA 0.020 4.360 4.340 -0.000 0.000 0.276 50 L C -0.841 175.725 176.870 -0.506 0.000 1.212 50 L CA -0.971 53.559 54.840 -0.517 0.000 0.893 50 L CB 0.039 41.559 42.059 -0.899 0.000 1.138 50 L HN 0.350 nan 8.230 nan 0.000 0.491 51 P HA 0.034 nan 4.420 nan 0.000 0.257 51 P C -0.512 176.676 177.300 -0.186 0.000 1.281 51 P CA 0.301 63.264 63.100 -0.228 0.000 0.826 51 P CB 0.017 31.652 31.700 -0.110 0.000 1.237 52 F N -1.761 118.041 119.950 -0.247 0.000 2.640 52 F HA 0.814 5.341 4.527 -0.000 0.000 0.324 52 F C -0.393 175.198 175.800 -0.348 0.000 1.077 52 F CA -2.429 55.389 58.000 -0.302 0.000 0.965 52 F CB 0.315 39.108 39.000 -0.345 0.000 1.351 52 F HN -0.218 nan 8.300 nan 0.000 0.487 53 A N 1.237 123.982 122.820 -0.125 0.000 2.522 53 A HA 0.075 4.395 4.320 -0.000 0.000 0.256 53 A C 0.405 177.905 177.584 -0.139 0.000 1.086 53 A CA -0.127 51.776 52.037 -0.224 0.000 0.763 53 A CB -0.917 17.960 19.000 -0.206 0.000 1.024 53 A HN 0.975 nan 8.150 nan 0.000 0.502 54 Y N 1.787 121.803 120.300 -0.474 0.000 2.315 54 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 54 Y C 1.638 177.519 175.900 -0.031 0.000 1.154 54 Y CA 2.384 60.301 58.100 -0.305 0.000 1.229 54 Y CB 0.187 38.365 38.460 -0.471 0.000 0.980 54 Y HN 0.793 nan 8.280 nan 0.000 0.540 55 D N 0.401 120.864 120.400 0.105 0.000 2.221 55 D HA -0.211 4.429 4.640 -0.000 0.000 0.204 55 D C 2.098 178.639 176.300 0.402 0.000 0.982 55 D CA 1.740 55.862 54.000 0.203 0.000 0.857 55 D CB -0.444 40.286 40.800 -0.116 0.000 0.934 55 D HN 0.678 nan 8.370 nan 0.000 0.475 56 I N -2.165 118.554 120.570 0.249 0.000 2.756 56 I HA -0.124 4.046 4.170 -0.000 0.000 0.262 56 I C 1.832 178.134 176.117 0.309 0.000 1.225 56 I CA 0.825 62.391 61.300 0.442 0.000 1.472 56 I CB -0.264 37.872 38.000 0.226 0.000 1.094 56 I HN -0.097 nan 8.210 nan 0.000 0.454 57 L N 1.225 122.441 121.223 -0.013 0.000 2.354 57 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 57 L C 2.874 179.664 176.870 -0.132 0.000 1.091 57 L CA 1.139 55.765 54.840 -0.357 0.000 0.828 57 L CB -0.837 40.848 42.059 -0.623 0.000 0.973 57 L HN 0.384 nan 8.230 nan 0.000 0.461 58 T N -2.790 111.926 114.554 0.270 0.000 2.699 58 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 58 T C 1.829 176.700 174.700 0.285 0.000 1.036 58 T CA 1.953 64.315 62.100 0.437 0.000 1.147 58 T CB -1.031 68.171 68.868 0.558 0.000 0.862 58 T HN 0.443 nan 8.240 nan 0.000 0.446 59 T N -0.648 114.005 114.554 0.165 0.000 3.113 59 T HA 0.142 4.492 4.350 -0.000 0.000 0.263 59 T C 1.774 176.504 174.700 0.050 0.000 1.143 59 T CA 0.468 62.591 62.100 0.037 0.000 1.090 59 T CB -0.530 68.308 68.868 -0.050 0.000 0.922 59 T HN 0.307 nan 8.240 nan 0.000 0.521 60 V N -0.183 119.777 119.914 0.076 0.000 2.725 60 V HA 0.254 4.374 4.120 -0.000 0.000 0.247 60 V C 1.080 177.300 176.094 0.210 0.000 1.058 60 V CA 0.296 62.713 62.300 0.194 0.000 1.080 60 V CB -0.586 31.309 31.823 0.120 0.000 0.713 60 V HN 0.349 nan 8.190 nan 0.000 0.465 66 R N 1.999 122.383 120.500 -0.193 0.000 2.357 66 R HA 0.152 4.492 4.340 -0.000 0.000 0.202 66 R C 1.369 177.397 176.300 -0.454 0.000 1.047 66 R CA 0.566 56.299 56.100 -0.612 0.000 1.034 66 R CB -0.475 28.773 30.300 -1.753 0.000 0.875 66 R HN 0.449 nan 8.270 nan 0.000 0.473 67 V N -0.222 119.553 119.914 -0.233 0.000 2.759 67 V HA -0.037 4.083 4.120 -0.000 0.000 0.256 67 V C 0.164 176.034 176.094 -0.373 0.000 1.080 67 V CA 1.102 63.250 62.300 -0.253 0.000 1.101 67 V CB -0.238 31.331 31.823 -0.423 0.000 0.698 67 V HN 0.189 nan 8.190 nan 0.000 0.477 68 F N 1.393 121.296 119.950 -0.079 0.000 2.606 68 F HA 0.631 5.158 4.527 -0.000 0.000 0.347 68 F C 0.334 176.138 175.800 0.006 0.000 1.207 68 F CA 0.362 58.347 58.000 -0.025 0.000 1.306 68 F CB 0.013 39.020 39.000 0.012 0.000 1.657 68 F HN 0.148 nan 8.300 nan 0.000 0.606 69 A N 1.810 124.713 122.820 0.139 0.000 2.488 69 A HA 0.436 4.756 4.320 -0.000 0.000 0.295 69 A C -0.888 176.793 177.584 0.163 0.000 1.045 69 A CA -1.009 51.095 52.037 0.111 0.000 0.703 69 A CB 1.159 20.196 19.000 0.061 0.000 1.271 69 A HN 0.322 nan 8.150 nan 0.000 0.400 70 K N 2.438 122.899 120.400 0.102 0.000 2.338 70 K HA 0.347 4.667 4.320 -0.000 0.000 0.290 70 K C -1.569 175.075 176.600 0.073 0.000 1.069 70 K CA 0.157 56.527 56.287 0.138 0.000 0.941 70 K CB 0.066 32.640 32.500 0.123 0.000 1.023 70 K HN 0.632 nan 8.250 nan 0.000 0.477 71 Y N 5.083 125.444 120.300 0.102 0.000 2.335 71 Y HA 0.264 4.814 4.550 -0.000 0.000 0.339 71 Y C -1.782 174.170 175.900 0.087 0.000 0.987 71 Y CA -1.981 56.167 58.100 0.081 0.000 1.140 71 Y CB 1.248 39.744 38.460 0.059 0.000 1.173 71 Y HN 0.632 nan 8.280 nan 0.000 0.486 72 P HA 0.099 nan 4.420 nan 0.000 0.272 72 P C 0.122 177.506 177.300 0.140 0.000 1.230 72 P CA -0.224 62.954 63.100 0.131 0.000 0.788 72 P CB 0.832 32.589 31.700 0.095 0.000 0.949 73 E N 0.920 121.181 120.200 0.102 0.000 2.265 73 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 73 E C 1.061 177.700 176.600 0.065 0.000 0.996 73 E CA 0.883 57.331 56.400 0.081 0.000 0.832 73 E CB -0.318 29.416 29.700 0.056 0.000 0.756 73 E HN 0.482 nan 8.360 nan 0.000 0.491 74 N N 0.999 119.738 118.700 0.066 0.000 2.383 74 N HA -0.012 4.728 4.740 -0.000 0.000 0.192 74 N C 0.101 175.640 175.510 0.049 0.000 1.141 74 N CA 0.285 53.367 53.050 0.053 0.000 0.851 74 N CB 0.195 38.716 38.487 0.055 0.000 0.976 74 N HN 0.114 nan 8.380 nan 0.000 0.465 75 I N 0.784 121.391 120.570 0.061 0.000 2.465 75 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 75 I C -0.319 175.801 176.117 0.004 0.000 1.014 75 I CA -1.277 60.038 61.300 0.025 0.000 1.093 75 I CB 2.646 40.671 38.000 0.042 0.000 1.267 75 I HN -0.295 nan 8.210 nan 0.000 0.431 76 V N 4.525 124.389 119.914 -0.083 0.000 2.529 76 V HA -0.033 4.087 4.120 -0.000 0.000 0.292 76 V C 0.233 176.159 176.094 -0.280 0.000 1.028 76 V CA 0.304 62.528 62.300 -0.127 0.000 1.074 76 V CB 0.701 32.463 31.823 -0.102 0.000 0.958 76 V HN 0.649 nan 8.190 nan 0.000 0.481 77 D N 3.635 123.820 120.400 -0.357 0.000 2.485 77 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 77 D C 0.538 176.548 176.300 -0.483 0.000 1.112 77 D CA -0.387 53.191 54.000 -0.703 0.000 0.911 77 D CB 0.514 40.978 40.800 -0.559 0.000 1.019 77 D HN 0.566 nan 8.370 nan 0.000 0.516 78 Y N 3.727 123.590 120.300 -0.727 0.000 2.207 78 Y HA -0.241 4.308 4.550 -0.000 0.000 0.287 78 Y C 1.154 176.556 175.900 -0.829 0.000 1.156 78 Y CA 1.768 59.396 58.100 -0.787 0.000 1.182 78 Y CB -0.117 37.712 38.460 -1.052 0.000 0.979 78 Y HN 0.325 nan 8.280 nan 0.000 0.521 79 F N 0.072 119.793 119.950 -0.382 0.000 2.128 79 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 79 F C 2.268 177.971 175.800 -0.162 0.000 1.100 79 F CA 1.492 59.229 58.000 -0.438 0.000 1.260 79 F CB -0.753 38.005 39.000 -0.404 0.000 1.009 79 F HN -0.191 nan 8.300 nan 0.000 0.476 80 K N 0.088 120.494 120.400 0.010 0.000 2.211 80 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 80 K C 1.971 178.619 176.600 0.080 0.000 1.050 80 K CA 0.980 57.316 56.287 0.082 0.000 0.945 80 K CB -0.291 32.192 32.500 -0.030 0.000 0.732 80 K HN 0.407 nan 8.250 nan 0.000 0.451 81 Q N 0.237 119.981 119.800 -0.093 0.000 2.230 81 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 81 Q C 2.063 177.962 176.000 -0.168 0.000 0.963 81 Q CA 1.482 57.206 55.803 -0.132 0.000 0.866 81 Q CB 0.095 28.693 28.738 -0.233 0.000 0.931 81 Q HN 0.320 nan 8.270 nan 0.000 0.452 82 S N -0.541 114.991 115.700 -0.280 0.000 2.507 82 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 82 S C 0.411 174.777 174.600 -0.391 0.000 0.988 82 S CA 0.102 58.059 58.200 -0.403 0.000 0.944 82 S CB -0.115 62.751 63.200 -0.557 0.000 0.762 82 S HN 0.077 nan 8.310 nan 0.000 0.526 83 F N 2.276 122.236 119.950 0.016 0.000 2.408 83 F HA 0.446 4.973 4.527 -0.000 0.000 0.325 83 F C -0.871 174.943 175.800 0.023 0.000 1.082 83 F CA -2.281 55.757 58.000 0.062 0.000 1.032 83 F CB 0.601 39.673 39.000 0.119 0.000 1.259 83 F HN -0.145 nan 8.300 nan 0.000 0.503 84 P HA -0.134 nan 4.420 nan 0.000 0.220 84 P C 0.627 178.040 177.300 0.188 0.000 1.148 84 P CA 1.391 64.645 63.100 0.258 0.000 0.803 84 P CB 0.239 32.021 31.700 0.137 0.000 0.782 85 E N 0.352 120.572 120.200 0.033 0.000 2.058 85 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 85 E C 1.468 178.002 176.600 -0.110 0.000 0.997 85 E CA 1.495 57.877 56.400 -0.030 0.000 0.801 85 E CB -0.888 28.773 29.700 -0.065 0.000 0.746 85 E HN 0.428 nan 8.360 nan 0.000 0.450 86 G N -0.937 107.616 108.800 -0.412 0.000 2.549 86 G HA2 0.021 3.981 3.960 -0.000 0.000 0.404 86 G HA3 0.021 3.981 3.960 -0.000 0.000 0.404 86 G C -1.048 173.668 174.900 -0.307 0.000 1.292 86 G CA -0.515 44.179 45.100 -0.677 0.000 0.935 86 G HN 0.393 nan 8.290 nan 0.000 0.512 87 Y N -2.062 118.057 120.300 -0.302 0.000 2.725 87 Y HA 0.874 5.424 4.550 -0.000 0.000 0.333 87 Y C -0.062 175.858 175.900 0.035 0.000 1.242 87 Y CA -0.518 57.523 58.100 -0.097 0.000 1.059 87 Y CB 0.969 39.410 38.460 -0.031 0.000 1.306 87 Y HN 1.916 nan 8.280 nan 0.000 0.454 88 S N 0.827 116.570 115.700 0.072 0.000 2.627 88 S HA 0.846 5.316 4.470 -0.000 0.000 0.283 88 S C -1.554 173.185 174.600 0.232 0.000 1.127 88 S CA -0.643 57.506 58.200 -0.086 0.000 0.863 88 S CB 2.176 65.322 63.200 -0.091 0.000 1.121 88 S HN 1.449 nan 8.310 nan 0.000 0.479 89 W N 0.016 121.327 121.300 0.017 0.000 3.083 89 W HA 0.782 5.442 4.660 -0.000 0.000 0.333 89 W C -1.591 174.866 176.519 -0.104 0.000 1.217 89 W CA -0.793 56.554 57.345 0.004 0.000 1.170 89 W CB 0.828 30.314 29.460 0.044 0.000 1.437 89 W HN 0.740 nan 8.180 nan 0.000 0.557 90 E N 1.703 122.074 120.200 0.285 0.000 2.288 90 E HA 0.630 4.980 4.350 -0.000 0.000 0.268 90 E C -1.175 175.529 176.600 0.173 0.000 0.885 90 E CA -1.074 55.409 56.400 0.140 0.000 0.767 90 E CB 3.493 33.196 29.700 0.003 0.000 1.220 90 E HN 0.385 nan 8.360 nan 0.000 0.427 91 R N 1.182 121.754 120.500 0.120 0.000 2.604 91 R HA 0.447 4.787 4.340 -0.000 0.000 0.270 91 R C -1.735 174.487 176.300 -0.130 0.000 1.052 91 R CA -0.445 55.627 56.100 -0.047 0.000 0.902 91 R CB 2.110 32.341 30.300 -0.115 0.000 1.233 91 R HN 0.501 nan 8.270 nan 0.000 0.455 92 S N 3.767 119.364 115.700 -0.172 0.000 2.473 92 S HA 0.593 5.063 4.470 -0.000 0.000 0.307 92 S C -0.850 173.620 174.600 -0.217 0.000 1.094 92 S CA -0.679 57.418 58.200 -0.172 0.000 1.070 92 S CB 0.953 64.083 63.200 -0.115 0.000 1.019 92 S HN 0.549 nan 8.310 nan 0.000 0.480 93 M N 4.744 124.207 119.600 -0.228 0.000 2.078 93 M HA 0.337 4.817 4.480 -0.000 0.000 0.320 93 M C -0.265 175.953 176.300 -0.136 0.000 0.969 93 M CA -0.166 54.990 55.300 -0.240 0.000 0.929 93 M CB 1.334 33.716 32.600 -0.363 0.000 1.504 93 M HN 0.621 nan 8.290 nan 0.000 0.419 94 N N 3.026 121.650 118.700 -0.127 0.000 2.462 94 N HA 0.282 5.022 4.740 -0.000 0.000 0.242 94 N C -1.593 173.840 175.510 -0.129 0.000 1.010 94 N CA -0.371 52.632 53.050 -0.079 0.000 0.939 94 N CB 0.798 39.256 38.487 -0.049 0.000 1.127 94 N HN 0.474 nan 8.380 nan 0.000 0.509 95 Y N 1.351 121.653 120.300 0.003 0.000 2.304 95 Y HA 0.043 4.593 4.550 -0.000 0.000 0.327 95 Y C 1.804 177.690 175.900 -0.024 0.000 1.209 95 Y CA -0.371 57.704 58.100 -0.042 0.000 1.299 95 Y CB 0.989 39.483 38.460 0.056 0.000 1.249 95 Y HN 0.588 nan 8.280 nan 0.000 0.519 96 E N -0.166 120.086 120.200 0.088 0.000 2.331 96 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 96 E C 0.206 176.918 176.600 0.187 0.000 1.008 96 E CA 1.548 58.021 56.400 0.122 0.000 0.843 96 E CB -0.180 29.588 29.700 0.114 0.000 0.761 96 E HN 0.751 nan 8.360 nan 0.000 0.507 97 D N -0.558 120.022 120.400 0.300 0.000 2.358 97 D HA 0.140 4.780 4.640 -0.000 0.000 0.224 97 D C 1.240 177.620 176.300 0.134 0.000 1.123 97 D CA 0.283 54.421 54.000 0.231 0.000 0.833 97 D CB 0.524 41.495 40.800 0.286 0.000 0.946 97 D HN 0.327 nan 8.370 nan 0.000 0.505 98 G N -0.636 108.222 108.800 0.096 0.000 2.213 98 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.236 98 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.236 98 G C 0.694 175.523 174.900 -0.118 0.000 0.991 98 G CA -0.154 44.947 45.100 0.002 0.000 0.629 98 G HN 0.772 nan 8.290 nan 0.000 0.517 99 G N 0.431 109.106 108.800 -0.209 0.000 2.365 99 G HA2 0.506 4.466 3.960 -0.000 0.000 0.249 99 G HA3 0.506 4.466 3.960 -0.000 0.000 0.249 99 G C -0.116 174.505 174.900 -0.466 0.000 1.288 99 G CA 0.099 44.665 45.100 -0.890 0.000 0.887 99 G HN 0.534 nan 8.290 nan 0.000 0.524 100 I N 1.259 121.545 120.570 -0.472 0.000 2.466 100 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 100 I C -0.483 175.556 176.117 -0.130 0.000 1.026 100 I CA -0.861 60.343 61.300 -0.160 0.000 1.078 100 I CB 1.298 39.217 38.000 -0.136 0.000 1.249 100 I HN 0.281 nan 8.210 nan 0.000 0.429 101 C N 5.148 124.431 119.300 -0.029 0.000 2.345 101 C HA 0.469 4.929 4.460 -0.000 0.000 0.323 101 C C 0.395 175.201 174.990 -0.307 0.000 1.276 101 C CA -0.753 58.150 59.018 -0.193 0.000 1.543 101 C CB 0.661 28.338 27.740 -0.106 0.000 2.211 101 C HN 0.731 nan 8.230 nan 0.000 0.493 102 N N 1.142 119.612 118.700 -0.385 0.000 2.362 102 N HA 0.746 5.486 4.740 -0.000 0.000 0.298 102 N C -0.700 174.590 175.510 -0.367 0.000 1.048 102 N CA -0.183 52.692 53.050 -0.292 0.000 0.858 102 N CB 1.626 39.990 38.487 -0.204 0.000 1.218 102 N HN 0.862 nan 8.380 nan 0.000 0.488 103 A N 0.921 123.612 122.820 -0.216 0.000 2.556 103 A HA 0.802 5.122 4.320 -0.000 0.000 0.294 103 A C -0.697 176.794 177.584 -0.155 0.000 1.091 103 A CA -0.640 51.308 52.037 -0.148 0.000 0.704 103 A CB 1.576 20.591 19.000 0.025 0.000 1.300 103 A HN 0.554 nan 8.150 nan 0.000 0.406 104 T N -0.796 113.547 114.554 -0.351 0.000 2.900 104 T HA 0.736 5.086 4.350 -0.000 0.000 0.303 104 T C -1.262 172.912 174.700 -0.877 0.000 1.142 104 T CA -0.790 60.957 62.100 -0.588 0.000 1.007 104 T CB 1.899 70.568 68.868 -0.331 0.000 1.156 104 T HN 0.820 nan 8.240 nan 0.000 0.490 105 N N 0.845 118.820 118.700 -1.210 0.000 2.425 105 N HA 0.375 5.115 4.740 -0.000 0.000 0.289 105 N C -2.353 172.739 175.510 -0.696 0.000 1.074 105 N CA -0.404 52.047 53.050 -0.998 0.000 0.905 105 N CB 2.397 40.043 38.487 -1.403 0.000 1.586 105 N HN 0.833 nan 8.380 nan 0.000 0.490 106 D N 3.329 123.504 120.400 -0.374 0.000 2.349 106 D HA 0.410 5.050 4.640 -0.000 0.000 0.232 106 D C -0.462 175.746 176.300 -0.153 0.000 1.071 106 D CA -0.232 53.623 54.000 -0.242 0.000 0.832 106 D CB 0.568 41.287 40.800 -0.135 0.000 1.086 106 D HN 0.476 nan 8.370 nan 0.000 0.504 107 I N 3.578 124.029 120.570 -0.199 0.000 2.339 107 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 107 I C 0.689 176.904 176.117 0.164 0.000 0.994 107 I CA -0.504 60.804 61.300 0.013 0.000 1.191 107 I CB 1.638 39.561 38.000 -0.127 0.000 1.343 107 I HN 0.346 nan 8.210 nan 0.000 0.458 108 T N 3.646 118.378 114.554 0.296 0.000 2.883 108 T HA 0.771 5.121 4.350 -0.000 0.000 0.284 108 T C -0.829 174.121 174.700 0.417 0.000 1.041 108 T CA -0.879 61.399 62.100 0.297 0.000 1.007 108 T CB 2.258 71.222 68.868 0.160 0.000 1.220 108 T HN 0.306 nan 8.240 nan 0.000 0.552 109 L N 1.049 122.460 121.223 0.312 0.000 2.410 109 L HA 0.716 5.056 4.340 -0.000 0.000 0.270 109 L C -1.844 175.062 176.870 0.061 0.000 0.983 109 L CA -0.337 54.600 54.840 0.162 0.000 0.822 109 L CB 2.003 44.164 42.059 0.171 0.000 1.285 109 L HN 0.851 nan 8.230 nan 0.000 0.409 110 D N 4.055 124.451 120.400 -0.008 0.000 2.440 110 D HA 0.601 5.241 4.640 -0.000 0.000 0.252 110 D C 0.628 176.898 176.300 -0.050 0.000 1.180 110 D CA 0.921 54.915 54.000 -0.010 0.000 0.894 110 D CB 1.206 42.009 40.800 0.004 0.000 1.111 110 D HN 0.933 nan 8.370 nan 0.000 0.544 111 G N 4.791 113.563 108.800 -0.047 0.000 2.557 111 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.292 111 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.292 111 G C 0.489 175.323 174.900 -0.111 0.000 1.162 111 G CA 0.609 45.674 45.100 -0.058 0.000 0.964 111 G HN 0.620 nan 8.290 nan 0.000 0.541 112 D N -0.006 120.323 120.400 -0.117 0.000 2.462 112 D HA 0.395 5.035 4.640 -0.000 0.000 0.221 112 D C 0.349 176.515 176.300 -0.222 0.000 1.173 112 D CA 0.455 54.357 54.000 -0.165 0.000 0.831 112 D CB -0.211 40.538 40.800 -0.084 0.000 1.001 112 D HN 0.678 nan 8.370 nan 0.000 0.499 113 C N 1.173 120.342 119.300 -0.219 0.000 2.369 113 C HA 0.537 4.996 4.460 -0.000 0.000 0.322 113 C C -0.751 174.123 174.990 -0.194 0.000 1.258 113 C CA -0.751 58.163 59.018 -0.174 0.000 1.487 113 C CB -0.707 26.991 27.740 -0.070 0.000 2.165 113 C HN 0.256 nan 8.230 nan 0.000 0.483 114 Y N 5.637 125.949 120.300 0.021 0.000 2.309 114 Y HA 0.533 5.082 4.550 -0.000 0.000 0.327 114 Y C 0.797 176.708 175.900 0.018 0.000 1.172 114 Y CA -0.348 57.807 58.100 0.092 0.000 1.280 114 Y CB 0.531 39.136 38.460 0.242 0.000 1.234 114 Y HN 0.383 nan 8.280 nan 0.000 0.512 115 I N 4.200 124.942 120.570 0.285 0.000 2.406 115 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 115 I C -1.050 175.287 176.117 0.366 0.000 0.999 115 I CA -1.413 59.990 61.300 0.171 0.000 1.124 115 I CB 0.867 38.945 38.000 0.130 0.000 1.289 115 I HN 0.446 nan 8.210 nan 0.000 0.441 116 Y N 3.428 123.802 120.300 0.124 0.000 2.352 116 Y HA 0.445 4.995 4.550 -0.000 0.000 0.339 116 Y C 0.516 176.439 175.900 0.038 0.000 0.992 116 Y CA -1.693 56.453 58.100 0.077 0.000 1.100 116 Y CB 1.285 39.816 38.460 0.118 0.000 1.192 116 Y HN 0.510 nan 8.280 nan 0.000 0.458 117 E N 4.155 124.435 120.200 0.134 0.000 2.141 117 E HA 0.522 4.872 4.350 -0.000 0.000 0.259 117 E C -1.418 175.164 176.600 -0.030 0.000 0.883 117 E CA -0.234 56.194 56.400 0.047 0.000 0.744 117 E CB 0.614 30.317 29.700 0.004 0.000 1.150 117 E HN 0.654 nan 8.360 nan 0.000 0.420 118 I N 3.348 123.922 120.570 0.007 0.000 2.493 118 I HA 0.456 4.626 4.170 -0.000 0.000 0.298 118 I C -0.197 175.889 176.117 -0.052 0.000 0.998 118 I CA -0.942 60.322 61.300 -0.060 0.000 1.137 118 I CB 1.784 39.803 38.000 0.033 0.000 1.310 118 I HN 0.332 nan 8.210 nan 0.000 0.445 119 R N 5.307 125.749 120.500 -0.097 0.000 2.599 119 R HA 0.602 4.942 4.340 -0.000 0.000 0.295 119 R C -2.034 174.264 176.300 -0.002 0.000 0.963 119 R CA -0.532 55.529 56.100 -0.066 0.000 0.883 119 R CB 1.291 31.529 30.300 -0.103 0.000 1.171 119 R HN 0.493 nan 8.270 nan 0.000 0.450 120 F N 3.344 123.211 119.950 -0.138 0.000 2.557 120 F HA 0.498 5.025 4.527 -0.000 0.000 0.316 120 F C -1.476 174.290 175.800 -0.057 0.000 1.141 120 F CA -0.493 57.459 58.000 -0.079 0.000 0.922 120 F CB 1.991 40.979 39.000 -0.020 0.000 1.194 120 F HN 0.517 nan 8.300 nan 0.000 0.443 121 D N 4.691 124.842 120.400 -0.415 0.000 2.602 121 D HA 0.355 4.995 4.640 -0.000 0.000 0.245 121 D C -0.674 175.458 176.300 -0.279 0.000 1.325 121 D CA -0.388 53.494 54.000 -0.197 0.000 0.952 121 D CB 2.116 42.837 40.800 -0.131 0.000 1.317 121 D HN 0.767 nan 8.370 nan 0.000 0.577 122 G N 0.519 109.290 108.800 -0.050 0.000 2.416 122 G HA2 0.648 4.608 3.960 -0.000 0.000 0.329 122 G HA3 0.648 4.608 3.960 -0.000 0.000 0.329 122 G C -0.165 174.786 174.900 0.086 0.000 1.173 122 G CA -0.593 44.548 45.100 0.069 0.000 0.929 122 G HN 0.329 nan 8.290 nan 0.000 0.475 123 V N -0.531 119.350 119.914 -0.055 0.000 3.159 123 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 123 V C 0.218 176.186 176.094 -0.210 0.000 1.190 123 V CA -1.198 61.064 62.300 -0.064 0.000 1.037 123 V CB 1.849 33.632 31.823 -0.067 0.000 1.060 123 V HN 0.745 nan 8.190 nan 0.000 0.437 124 N N -0.559 118.081 118.700 -0.099 0.000 2.741 124 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 124 N C -0.727 174.696 175.510 -0.145 0.000 1.115 124 N CA 1.108 54.092 53.050 -0.110 0.000 0.724 124 N CB -1.452 36.958 38.487 -0.128 0.000 1.090 124 N HN 0.744 nan 8.380 nan 0.000 0.558 125 F N 1.316 121.274 119.950 0.013 0.000 2.472 125 F HA 0.268 4.795 4.527 -0.000 0.000 0.364 125 F C -1.351 174.453 175.800 0.006 0.000 1.090 125 F CA -1.786 56.215 58.000 0.002 0.000 1.188 125 F CB 0.374 39.355 39.000 -0.033 0.000 1.105 125 F HN -0.138 nan 8.300 nan 0.000 0.536 126 P HA 0.020 nan 4.420 nan 0.000 0.265 126 P C 0.146 177.497 177.300 0.085 0.000 1.193 126 P CA 0.193 63.353 63.100 0.100 0.000 0.765 126 P CB 0.874 32.619 31.700 0.075 0.000 0.823 127 A N 3.781 126.637 122.820 0.060 0.000 1.978 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 127 A C 1.333 178.923 177.584 0.010 0.000 1.170 127 A CA 1.605 53.666 52.037 0.040 0.000 0.636 127 A CB -0.692 18.329 19.000 0.034 0.000 0.810 127 A HN 0.555 nan 8.150 nan 0.000 0.448 128 N N -0.146 118.556 118.700 0.004 0.000 2.238 128 N HA 0.163 4.903 4.740 -0.000 0.000 0.222 128 N C 0.578 176.063 175.510 -0.042 0.000 1.133 128 N CA 0.626 53.664 53.050 -0.019 0.000 0.854 128 N CB 0.472 38.952 38.487 -0.012 0.000 1.041 128 N HN 0.392 nan 8.380 nan 0.000 0.510 129 G N 1.497 110.272 108.800 -0.042 0.000 2.562 129 G HA2 0.214 4.174 3.960 -0.000 0.000 0.275 129 G HA3 0.214 4.174 3.960 -0.000 0.000 0.275 129 G C -1.208 173.577 174.900 -0.191 0.000 1.196 129 G CA -0.925 44.114 45.100 -0.101 0.000 0.908 129 G HN -0.087 nan 8.290 nan 0.000 0.524 130 P HA -0.101 nan 4.420 nan 0.000 0.219 130 P C 1.824 178.929 177.300 -0.324 0.000 1.146 130 P CA 0.696 63.569 63.100 -0.378 0.000 0.808 130 P CB 0.191 31.537 31.700 -0.591 0.000 0.779 131 V N -0.059 119.647 119.914 -0.347 0.000 2.302 131 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 131 V C 2.623 178.565 176.094 -0.252 0.000 1.036 131 V CA 1.645 63.732 62.300 -0.356 0.000 1.020 131 V CB -1.048 30.367 31.823 -0.680 0.000 0.657 131 V HN 0.012 nan 8.190 nan 0.000 0.453 132 M N -0.533 118.960 119.600 -0.178 0.000 2.394 132 M HA -0.012 4.468 4.480 -0.000 0.000 0.264 132 M C 1.767 178.012 176.300 -0.092 0.000 1.073 132 M CA 1.160 56.407 55.300 -0.090 0.000 1.111 132 M CB -0.882 31.708 32.600 -0.018 0.000 1.401 132 M HN 0.334 nan 8.290 nan 0.000 0.448 133 Q N 0.492 120.224 119.800 -0.114 0.000 2.280 133 Q HA 0.120 4.460 4.340 -0.000 0.000 0.201 133 Q C -0.126 175.803 176.000 -0.119 0.000 0.890 133 Q CA -0.006 55.736 55.803 -0.102 0.000 0.947 133 Q CB 0.269 28.951 28.738 -0.094 0.000 1.081 133 Q HN 0.448 nan 8.270 nan 0.000 0.502 134 K N 0.704 121.013 120.400 -0.151 0.000 3.257 134 K HA -0.210 4.109 4.320 -0.000 0.000 0.270 134 K C 0.262 176.779 176.600 -0.139 0.000 0.984 134 K CA 0.376 56.563 56.287 -0.166 0.000 0.739 134 K CB -0.875 31.528 32.500 -0.163 0.000 1.351 134 K HN 0.187 nan 8.250 nan 0.000 0.463 135 R N 0.311 120.720 120.500 -0.152 0.000 2.507 135 R HA 0.013 4.353 4.340 -0.000 0.000 0.298 135 R C 0.480 176.698 176.300 -0.137 0.000 0.999 135 R CA 0.386 56.408 56.100 -0.130 0.000 1.082 135 R CB 0.632 30.853 30.300 -0.132 0.000 1.246 135 R HN 0.400 nan 8.270 nan 0.000 0.553 136 T N -3.051 111.411 114.554 -0.153 0.000 2.909 136 T HA 0.272 4.622 4.350 -0.000 0.000 0.289 136 T C 1.148 175.782 174.700 -0.110 0.000 1.005 136 T CA -0.714 61.297 62.100 -0.150 0.000 1.084 136 T CB 2.086 70.839 68.868 -0.192 0.000 0.975 136 T HN -0.215 nan 8.240 nan 0.000 0.509 137 V N 1.950 121.807 119.914 -0.096 0.000 2.806 137 V HA 0.348 4.467 4.120 -0.000 0.000 0.239 137 V C 0.626 176.713 176.094 -0.012 0.000 1.113 137 V CA 1.071 63.348 62.300 -0.038 0.000 1.137 137 V CB -0.536 31.268 31.823 -0.030 0.000 0.865 137 V HN 1.167 nan 8.190 nan 0.000 0.482 138 K N -1.860 118.516 120.400 -0.041 0.000 2.772 138 K HA 0.192 4.512 4.320 -0.000 0.000 0.292 138 K C -2.156 174.456 176.600 0.020 0.000 1.049 138 K CA -0.858 55.444 56.287 0.023 0.000 0.846 138 K CB 0.481 33.062 32.500 0.134 0.000 1.514 138 K HN 0.008 nan 8.250 nan 0.000 0.373 139 W N 1.721 123.128 121.300 0.177 0.000 2.316 139 W HA 0.276 4.936 4.660 -0.000 0.000 0.321 139 W C 0.403 177.025 176.519 0.172 0.000 1.203 139 W CA -0.256 57.188 57.345 0.165 0.000 1.214 139 W CB 0.964 30.512 29.460 0.147 0.000 1.169 139 W HN 0.316 nan 8.180 nan 0.000 0.561 140 E N 2.774 123.220 120.200 0.410 0.000 2.374 140 E HA 0.216 4.565 4.350 -0.000 0.000 0.260 140 E C -1.968 174.723 176.600 0.151 0.000 1.101 140 E CA -1.681 54.863 56.400 0.239 0.000 0.907 140 E CB -0.103 29.701 29.700 0.172 0.000 1.014 140 E HN 0.019 nan 8.360 nan 0.000 0.427 141 P HA 0.009 nan 4.420 nan 0.000 0.271 141 P C -0.568 176.711 177.300 -0.035 0.000 1.233 141 P CA 0.160 63.185 63.100 -0.124 0.000 0.789 141 P CB 0.614 32.103 31.700 -0.350 0.000 0.951 142 S N -1.111 114.584 115.700 -0.008 0.000 2.671 142 S HA 0.712 5.182 4.470 -0.000 0.000 0.277 142 S C -1.203 173.427 174.600 0.050 0.000 1.165 142 S CA -0.641 57.551 58.200 -0.013 0.000 0.822 142 S CB 1.252 64.394 63.200 -0.097 0.000 1.150 142 S HN 0.237 nan 8.310 nan 0.000 0.479 143 T N 1.327 115.910 114.554 0.048 0.000 2.906 143 T HA 0.455 4.805 4.350 -0.000 0.000 0.302 143 T C -0.950 173.814 174.700 0.106 0.000 1.002 143 T CA -0.439 61.723 62.100 0.103 0.000 0.988 143 T CB 1.174 70.101 68.868 0.098 0.000 0.972 143 T HN 0.714 nan 8.240 nan 0.000 0.447 144 E N 2.604 122.885 120.200 0.136 0.000 2.283 144 E HA 0.360 4.709 4.350 -0.000 0.000 0.278 144 E C -0.775 175.831 176.600 0.011 0.000 1.027 144 E CA -0.776 55.671 56.400 0.080 0.000 0.843 144 E CB 0.578 30.370 29.700 0.154 0.000 1.062 144 E HN 0.156 nan 8.360 nan 0.000 0.401 145 K N 3.525 123.907 120.400 -0.030 0.000 2.240 145 K HA 0.368 4.688 4.320 -0.000 0.000 0.271 145 K C -1.185 175.232 176.600 -0.304 0.000 1.018 145 K CA -0.389 55.764 56.287 -0.224 0.000 0.874 145 K CB 1.079 33.559 32.500 -0.033 0.000 1.098 145 K HN 0.341 nan 8.250 nan 0.000 0.458 146 L N 4.802 125.614 121.223 -0.685 0.000 2.341 146 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 146 L C -1.008 175.540 176.870 -0.538 0.000 1.005 146 L CA -0.807 53.695 54.840 -0.562 0.000 0.818 146 L CB 0.759 42.386 42.059 -0.721 0.000 1.259 146 L HN 0.562 nan 8.230 nan 0.000 0.418 147 Y N 0.715 120.796 120.300 -0.365 0.000 2.571 147 Y HA 0.791 5.341 4.550 -0.000 0.000 0.341 147 Y C -0.907 174.934 175.900 -0.098 0.000 1.076 147 Y CA -1.666 56.329 58.100 -0.176 0.000 1.029 147 Y CB 0.712 39.182 38.460 0.017 0.000 1.308 147 Y HN 0.171 nan 8.280 nan 0.000 0.461 148 V N 3.388 123.305 119.914 0.004 0.000 2.732 148 V HA 0.586 4.706 4.120 -0.000 0.000 0.297 148 V C -0.183 175.915 176.094 0.007 0.000 1.060 148 V CA -0.490 61.763 62.300 -0.078 0.000 1.038 148 V CB 1.326 33.122 31.823 -0.044 0.000 1.003 148 V HN 0.837 nan 8.190 nan 0.000 0.481 149 R N 2.670 123.137 120.500 -0.054 0.000 2.523 149 R HA 0.292 4.632 4.340 -0.000 0.000 0.278 149 R C -1.221 175.068 176.300 -0.019 0.000 1.150 149 R CA -0.468 55.635 56.100 0.004 0.000 0.987 149 R CB 0.988 31.308 30.300 0.033 0.000 1.232 149 R HN 0.798 nan 8.270 nan 0.000 0.424 150 D N 3.609 124.010 120.400 0.001 0.000 2.689 150 D HA -0.181 4.459 4.640 -0.000 0.000 0.237 150 D C 0.768 177.064 176.300 -0.007 0.000 1.148 150 D CA 2.057 56.056 54.000 -0.002 0.000 0.656 150 D CB -1.059 39.740 40.800 -0.001 0.000 1.050 150 D HN 1.100 nan 8.370 nan 0.000 0.426 151 G N -2.269 106.525 108.800 -0.010 0.000 2.184 151 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 151 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 151 G C 0.504 175.401 174.900 -0.006 0.000 0.975 151 G CA 1.275 46.373 45.100 -0.002 0.000 0.642 151 G HN 1.297 nan 8.290 nan 0.000 0.536 152 V N -2.710 117.176 119.914 -0.047 0.000 3.158 152 V HA 0.929 5.048 4.120 -0.000 0.000 0.315 152 V C 0.043 175.996 176.094 -0.234 0.000 1.148 152 V CA -1.418 60.833 62.300 -0.082 0.000 1.042 152 V CB 2.037 33.849 31.823 -0.020 0.000 1.101 152 V HN 0.759 nan 8.190 nan 0.000 0.448 153 L N 1.975 122.979 121.223 -0.365 0.000 2.307 153 L HA 0.694 5.034 4.340 -0.000 0.000 0.284 153 L C -0.234 176.510 176.870 -0.209 0.000 1.023 153 L CA -0.141 54.446 54.840 -0.421 0.000 0.810 153 L CB 1.195 42.769 42.059 -0.809 0.000 1.231 153 L HN 0.735 nan 8.230 nan 0.000 0.423 154 K N 3.428 123.582 120.400 -0.410 0.000 2.203 154 K HA 0.810 5.130 4.320 -0.000 0.000 0.251 154 K C -0.470 175.899 176.600 -0.386 0.000 0.944 154 K CA -0.635 55.350 56.287 -0.502 0.000 0.829 154 K CB 1.961 33.863 32.500 -0.996 0.000 1.125 154 K HN 0.796 nan 8.250 nan 0.000 0.430 155 G N 1.955 110.662 108.800 -0.155 0.000 2.723 155 G HA2 0.428 4.388 3.960 -0.000 0.000 0.295 155 G HA3 0.428 4.388 3.960 -0.000 0.000 0.295 155 G C -1.336 173.571 174.900 0.012 0.000 1.464 155 G CA -0.458 44.654 45.100 0.020 0.000 1.012 155 G HN 0.330 nan 8.290 nan 0.000 0.522 156 D N 0.455 120.902 120.400 0.079 0.000 2.350 156 D HA 0.624 5.264 4.640 -0.000 0.000 0.245 156 D C -0.783 175.540 176.300 0.038 0.000 1.036 156 D CA -0.376 53.675 54.000 0.085 0.000 0.848 156 D CB 2.800 43.693 40.800 0.153 0.000 1.307 156 D HN 0.367 nan 8.370 nan 0.000 0.469 157 V N 1.987 121.896 119.914 -0.009 0.000 2.851 157 V HA 0.339 4.459 4.120 -0.000 0.000 0.307 157 V C -1.540 174.435 176.094 -0.198 0.000 1.129 157 V CA -0.771 61.463 62.300 -0.110 0.000 0.932 157 V CB 2.190 33.890 31.823 -0.204 0.000 1.024 157 V HN 0.398 nan 8.190 nan 0.000 0.426 158 N N 7.008 125.616 118.700 -0.153 0.000 2.408 158 N HA 0.442 5.182 4.740 -0.000 0.000 0.257 158 N C -0.564 174.811 175.510 -0.224 0.000 1.064 158 N CA -0.139 52.821 53.050 -0.150 0.000 0.952 158 N CB 1.119 39.561 38.487 -0.075 0.000 1.093 158 N HN 0.589 nan 8.380 nan 0.000 0.490 159 M N 1.140 120.563 119.600 -0.295 0.000 2.644 159 M HA 0.649 5.128 4.480 -0.000 0.000 0.316 159 M C -0.262 176.085 176.300 0.078 0.000 1.200 159 M CA -0.978 54.170 55.300 -0.254 0.000 0.944 159 M CB 1.765 33.901 32.600 -0.773 0.000 1.691 159 M HN 0.417 nan 8.290 nan 0.000 0.471 160 A N 2.624 125.623 122.820 0.298 0.000 2.459 160 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 160 A C -1.524 176.290 177.584 0.383 0.000 1.039 160 A CA -0.634 51.590 52.037 0.312 0.000 0.698 160 A CB 1.338 20.451 19.000 0.188 0.000 1.261 160 A HN 0.806 nan 8.150 nan 0.000 0.405 161 L N 1.920 123.247 121.223 0.174 0.000 2.282 161 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 161 L C 0.876 177.763 176.870 0.029 0.000 1.033 161 L CA -0.503 54.294 54.840 -0.073 0.000 0.807 161 L CB 1.915 43.804 42.059 -0.283 0.000 1.209 161 L HN 0.761 nan 8.230 nan 0.000 0.423 162 S N 3.961 119.628 115.700 -0.054 0.000 2.564 162 S HA 0.488 4.958 4.470 -0.000 0.000 0.278 162 S C -0.304 174.183 174.600 -0.188 0.000 1.333 162 S CA -0.509 57.525 58.200 -0.277 0.000 1.048 162 S CB 0.318 63.424 63.200 -0.157 0.000 0.900 162 S HN 0.400 nan 8.310 nan 0.000 0.505 163 L N 3.457 124.553 121.223 -0.213 0.000 2.334 163 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 163 L C 1.503 178.309 176.870 -0.107 0.000 1.020 163 L CA -0.656 54.105 54.840 -0.132 0.000 0.812 163 L CB 1.190 43.186 42.059 -0.105 0.000 1.264 163 L HN 0.719 nan 8.230 nan 0.000 0.439 164 E N 2.176 122.324 120.200 -0.086 0.000 2.049 164 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 164 E C 1.674 178.243 176.600 -0.051 0.000 1.007 164 E CA 1.973 58.337 56.400 -0.060 0.000 0.809 164 E CB -0.213 29.453 29.700 -0.057 0.000 0.749 164 E HN 0.793 nan 8.360 nan 0.000 0.450 165 G N -1.078 107.690 108.800 -0.053 0.000 3.061 165 G HA2 0.374 4.334 3.960 -0.000 0.000 0.208 165 G HA3 0.374 4.334 3.960 -0.000 0.000 0.208 165 G C 0.428 175.307 174.900 -0.035 0.000 1.175 165 G CA 0.347 45.424 45.100 -0.039 0.000 0.812 165 G HN 0.640 nan 8.290 nan 0.000 0.523 166 G N -1.863 106.905 108.800 -0.052 0.000 2.699 166 G HA2 0.497 4.456 3.960 -0.000 0.000 0.686 166 G HA3 0.497 4.456 3.960 -0.000 0.000 0.686 166 G C 0.434 175.298 174.900 -0.061 0.000 1.301 166 G CA -0.028 45.042 45.100 -0.051 0.000 0.816 166 G HN 2.209 nan 8.290 nan 0.000 0.595 167 G N -0.282 108.482 108.800 -0.060 0.000 2.728 167 G HA2 0.400 4.360 3.960 -0.000 0.000 0.294 167 G HA3 0.400 4.360 3.960 -0.000 0.000 0.294 167 G C -0.542 174.255 174.900 -0.172 0.000 1.342 167 G CA 0.695 45.796 45.100 0.001 0.000 0.866 167 G HN 2.115 nan 8.290 nan 0.000 0.534 168 H N -1.733 117.384 119.070 0.079 0.000 2.865 168 H HA 0.669 5.224 4.556 -0.000 0.000 0.372 168 H C -1.085 174.359 175.328 0.192 0.000 1.173 168 H CA -0.392 55.723 56.048 0.112 0.000 1.147 168 H CB 1.919 31.736 29.762 0.091 0.000 1.805 168 H HN 0.776 nan 8.280 nan 0.000 0.553 169 Y N 1.889 122.285 120.300 0.159 0.000 2.332 169 Y HA 0.412 4.961 4.550 -0.000 0.000 0.326 169 Y C -0.942 175.085 175.900 0.212 0.000 0.978 169 Y CA -0.995 57.195 58.100 0.151 0.000 1.205 169 Y CB 0.615 39.132 38.460 0.095 0.000 1.131 169 Y HN 0.487 nan 8.280 nan 0.000 0.462 170 R N 4.102 124.611 120.500 0.014 0.000 2.459 170 R HA 0.556 4.896 4.340 -0.000 0.000 0.281 170 R C -1.082 175.104 176.300 -0.189 0.000 1.050 170 R CA -0.344 55.728 56.100 -0.046 0.000 1.055 170 R CB 1.323 31.628 30.300 0.009 0.000 1.045 170 R HN 0.792 nan 8.270 nan 0.000 0.495 171 C N 2.001 121.219 119.300 -0.137 0.000 2.782 171 C HA 0.361 4.821 4.460 -0.000 0.000 0.328 171 C C -1.537 173.366 174.990 -0.144 0.000 1.145 171 C CA -0.688 58.170 59.018 -0.266 0.000 1.358 171 C CB 1.536 28.985 27.740 -0.483 0.000 1.841 171 C HN 0.705 nan 8.230 nan 0.000 0.477 172 D N 4.048 124.398 120.400 -0.084 0.000 2.256 172 D HA 0.494 5.134 4.640 -0.000 0.000 0.240 172 D C -0.717 175.676 176.300 0.154 0.000 1.062 172 D CA 0.038 54.032 54.000 -0.011 0.000 0.832 172 D CB 1.009 41.797 40.800 -0.020 0.000 1.135 172 D HN 0.337 nan 8.370 nan 0.000 0.484 173 F N 1.560 121.402 119.950 -0.180 0.000 2.404 173 F HA 0.384 4.910 4.527 -0.000 0.000 0.339 173 F C 0.835 176.548 175.800 -0.146 0.000 1.105 173 F CA -0.706 57.178 58.000 -0.193 0.000 1.087 173 F CB 1.171 40.022 39.000 -0.249 0.000 1.143 173 F HN -0.097 nan 8.300 nan 0.000 0.491 174 K N 2.479 122.881 120.400 0.002 0.000 2.579 174 K HA 0.463 4.783 4.320 -0.000 0.000 0.250 174 K C -1.004 175.515 176.600 -0.136 0.000 0.952 174 K CA -0.487 55.776 56.287 -0.040 0.000 0.857 174 K CB 2.005 34.488 32.500 -0.027 0.000 1.123 174 K HN 0.542 nan 8.250 nan 0.000 0.433 175 T N 1.177 115.609 114.554 -0.204 0.000 2.856 175 T HA 0.376 4.726 4.350 -0.000 0.000 0.283 175 T C -0.338 174.105 174.700 -0.428 0.000 1.008 175 T CA -0.519 61.351 62.100 -0.382 0.000 0.997 175 T CB 1.736 70.201 68.868 -0.671 0.000 0.992 175 T HN 0.272 nan 8.240 nan 0.000 0.454 176 T N 2.938 117.272 114.554 -0.367 0.000 2.786 176 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 176 T C -1.207 173.380 174.700 -0.188 0.000 0.992 176 T CA -0.472 61.483 62.100 -0.242 0.000 0.954 176 T CB 0.277 69.085 68.868 -0.100 0.000 0.934 176 T HN 0.403 nan 8.240 nan 0.000 0.440 177 Y N 2.102 122.470 120.300 0.113 0.000 2.341 177 Y HA 0.523 5.073 4.550 -0.000 0.000 0.337 177 Y C 0.650 176.711 175.900 0.268 0.000 1.014 177 Y CA -0.981 57.305 58.100 0.310 0.000 1.111 177 Y CB 1.331 39.984 38.460 0.322 0.000 1.194 177 Y HN 0.338 nan 8.280 nan 0.000 0.462 178 K N 2.583 123.296 120.400 0.522 0.000 2.604 178 K HA 0.675 4.994 4.320 -0.000 0.000 0.247 178 K C -0.723 176.066 176.600 0.316 0.000 0.956 178 K CA -0.714 55.789 56.287 0.360 0.000 0.896 178 K CB 1.771 34.388 32.500 0.194 0.000 1.131 178 K HN 0.756 nan 8.250 nan 0.000 0.440 179 A N 2.502 125.438 122.820 0.193 0.000 2.445 179 A HA 0.072 4.392 4.320 -0.000 0.000 0.242 179 A C 0.789 178.353 177.584 -0.034 0.000 1.075 179 A CA 0.023 52.000 52.037 -0.100 0.000 0.777 179 A CB 0.349 19.037 19.000 -0.520 0.000 1.013 179 A HN 0.799 nan 8.150 nan 0.000 0.493 180 K N 0.155 120.517 120.400 -0.063 0.000 2.217 180 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 180 K C 0.430 176.996 176.600 -0.057 0.000 1.051 180 K CA 1.113 57.372 56.287 -0.047 0.000 0.952 180 K CB 0.046 32.511 32.500 -0.057 0.000 0.736 180 K HN 0.527 nan 8.250 nan 0.000 0.453 181 K N -0.092 120.252 120.400 -0.094 0.000 2.313 181 K HA 0.256 4.576 4.320 -0.000 0.000 0.235 181 K C -0.914 175.631 176.600 -0.093 0.000 1.035 181 K CA -0.898 55.341 56.287 -0.080 0.000 0.868 181 K CB 1.603 34.053 32.500 -0.083 0.000 1.232 181 K HN -0.234 nan 8.250 nan 0.000 0.459 182 V N 2.363 122.238 119.914 -0.066 0.000 2.508 182 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 182 V C -0.277 175.764 176.094 -0.088 0.000 1.041 182 V CA -0.196 62.071 62.300 -0.056 0.000 1.016 182 V CB 0.485 32.291 31.823 -0.030 0.000 0.984 182 V HN 0.493 nan 8.190 nan 0.000 0.478 183 V N 3.673 123.522 119.914 -0.108 0.000 3.141 183 V HA 0.602 4.722 4.120 -0.000 0.000 0.312 183 V C -0.299 175.758 176.094 -0.061 0.000 1.157 183 V CA -1.044 61.171 62.300 -0.141 0.000 1.041 183 V CB 1.672 33.302 31.823 -0.322 0.000 1.071 183 V HN 0.891 nan 8.190 nan 0.000 0.441 184 Q N 0.789 120.554 119.800 -0.059 0.000 2.332 184 Q HA 0.468 4.808 4.340 -0.000 0.000 0.263 184 Q C -1.002 175.012 176.000 0.025 0.000 0.979 184 Q CA -0.307 55.484 55.803 -0.020 0.000 0.885 184 Q CB 0.939 29.658 28.738 -0.033 0.000 1.218 184 Q HN 0.736 nan 8.270 nan 0.000 0.405 185 L N 6.821 128.062 121.223 0.030 0.000 2.326 185 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 185 L C -1.821 175.038 176.870 -0.019 0.000 1.092 185 L CA -1.923 52.928 54.840 0.019 0.000 0.810 185 L CB 0.804 42.859 42.059 -0.008 0.000 1.153 185 L HN 0.641 nan 8.230 nan 0.000 0.439 186 P HA 0.226 nan 4.420 nan 0.000 0.278 186 P C -1.229 176.083 177.300 0.021 0.000 1.258 186 P CA -0.610 62.465 63.100 -0.041 0.000 0.811 186 P CB 1.309 32.958 31.700 -0.085 0.000 1.063 187 D N -0.543 119.887 120.400 0.050 0.000 2.423 187 D HA 0.120 4.759 4.640 -0.000 0.000 0.255 187 D C -0.120 176.298 176.300 0.195 0.000 1.174 187 D CA -0.138 53.925 54.000 0.106 0.000 1.008 187 D CB 0.246 41.100 40.800 0.090 0.000 1.101 187 D HN 0.339 nan 8.370 nan 0.000 0.516 188 Y N 1.854 122.182 120.300 0.047 0.000 2.810 188 Y HA -0.062 4.488 4.550 -0.000 0.000 0.332 188 Y C 0.755 176.608 175.900 -0.077 0.000 1.243 188 Y CA 1.014 59.091 58.100 -0.037 0.000 1.537 188 Y CB -0.035 38.369 38.460 -0.094 0.000 1.265 188 Y HN 0.338 nan 8.280 nan 0.000 0.572 189 H N 3.321 121.984 119.070 -0.677 0.000 2.905 189 H HA 0.465 5.021 4.556 -0.000 0.000 0.280 189 H C -1.985 172.704 175.328 -1.065 0.000 1.445 189 H CA -1.291 54.358 56.048 -0.666 0.000 1.165 189 H CB 0.670 30.299 29.762 -0.223 0.000 1.857 189 H HN 0.467 nan 8.280 nan 0.000 0.567 190 F N -0.575 119.162 119.950 -0.356 0.000 2.593 190 F HA 0.615 5.142 4.527 -0.000 0.000 0.320 190 F C -0.393 175.120 175.800 -0.478 0.000 1.060 190 F CA -1.077 56.612 58.000 -0.518 0.000 0.940 190 F CB 2.384 40.967 39.000 -0.695 0.000 1.268 190 F HN 0.296 nan 8.300 nan 0.000 0.475 191 V N 1.479 121.298 119.914 -0.157 0.000 2.524 191 V HA 0.304 4.423 4.120 -0.000 0.000 0.297 191 V C -1.158 174.828 176.094 -0.180 0.000 1.035 191 V CA -0.856 61.310 62.300 -0.223 0.000 0.867 191 V CB 1.641 33.280 31.823 -0.308 0.000 1.004 191 V HN 0.605 nan 8.190 nan 0.000 0.426 192 D N 3.461 123.810 120.400 -0.085 0.000 2.304 192 D HA 0.441 5.080 4.640 -0.000 0.000 0.250 192 D C -0.250 175.928 176.300 -0.203 0.000 1.107 192 D CA 0.130 54.119 54.000 -0.017 0.000 0.885 192 D CB 0.758 41.605 40.800 0.078 0.000 1.192 192 D HN 0.517 nan 8.370 nan 0.000 0.436 193 H N 0.892 119.937 119.070 -0.041 0.000 2.821 193 H HA 0.362 4.918 4.556 -0.000 0.000 0.373 193 H C -0.829 174.445 175.328 -0.089 0.000 1.165 193 H CA -0.481 55.516 56.048 -0.086 0.000 1.154 193 H CB 2.162 31.874 29.762 -0.083 0.000 1.765 193 H HN 0.380 nan 8.280 nan 0.000 0.549 194 H N 1.637 120.596 119.070 -0.185 0.000 3.277 194 H HA 0.299 4.855 4.556 -0.000 0.000 0.329 194 H C -1.515 173.772 175.328 -0.069 0.000 1.034 194 H CA -0.412 55.529 56.048 -0.178 0.000 1.530 194 H CB 0.385 29.948 29.762 -0.331 0.000 1.837 194 H HN 0.596 nan 8.280 nan 0.000 0.493 195 I N 3.621 124.292 120.570 0.169 0.000 2.460 195 I HA 0.434 4.604 4.170 -0.000 0.000 0.298 195 I C -0.889 175.295 176.117 0.111 0.000 0.989 195 I CA -0.322 61.050 61.300 0.119 0.000 1.173 195 I CB 0.938 39.034 38.000 0.160 0.000 1.338 195 I HN 0.630 nan 8.210 nan 0.000 0.456 196 E N 7.033 127.291 120.200 0.096 0.000 2.321 196 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 196 E C -1.276 175.413 176.600 0.148 0.000 0.902 196 E CA -0.646 55.807 56.400 0.088 0.000 0.758 196 E CB 2.684 32.342 29.700 -0.070 0.000 1.213 196 E HN 0.494 nan 8.360 nan 0.000 0.426 197 I N 3.551 124.223 120.570 0.170 0.000 2.337 197 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 197 I C 1.169 177.341 176.117 0.091 0.000 1.046 197 I CA -0.205 61.198 61.300 0.172 0.000 1.324 197 I CB 0.599 38.725 38.000 0.210 0.000 1.409 197 I HN 0.355 nan 8.210 nan 0.000 0.494 198 K N 3.696 124.118 120.400 0.036 0.000 2.262 198 K HA 0.105 4.425 4.320 -0.000 0.000 0.200 198 K C 0.382 176.947 176.600 -0.059 0.000 1.049 198 K CA 0.454 56.693 56.287 -0.079 0.000 0.979 198 K CB 0.218 32.555 32.500 -0.271 0.000 0.773 198 K HN 0.764 nan 8.250 nan 0.000 0.474 199 S N -0.137 115.546 115.700 -0.029 0.000 2.578 199 S HA 0.534 5.004 4.470 -0.000 0.000 0.272 199 S C -1.222 173.315 174.600 -0.105 0.000 1.145 199 S CA -1.021 57.104 58.200 -0.124 0.000 0.835 199 S CB 1.482 64.611 63.200 -0.118 0.000 1.104 199 S HN 0.429 nan 8.310 nan 0.000 0.458 200 H N -1.395 117.531 119.070 -0.241 0.000 3.024 200 H HA 0.683 5.239 4.556 -0.000 0.000 0.324 200 H C -1.668 173.435 175.328 -0.375 0.000 1.347 200 H CA -0.708 55.117 56.048 -0.372 0.000 1.182 200 H CB 0.046 29.418 29.762 -0.651 0.000 1.889 200 H HN 0.653 nan 8.280 nan 0.000 0.528 201 D N 0.303 120.585 120.400 -0.198 0.000 2.423 201 D HA 0.158 4.798 4.640 -0.000 0.000 0.255 201 D C 1.232 177.461 176.300 -0.118 0.000 1.174 201 D CA -0.889 53.008 54.000 -0.171 0.000 1.008 201 D CB 0.937 41.670 40.800 -0.111 0.000 1.101 201 D HN 0.454 nan 8.370 nan 0.000 0.516 202 K N 0.117 120.464 120.400 -0.087 0.000 2.049 202 K HA -0.216 4.104 4.320 -0.000 0.000 0.219 202 K C 0.747 177.356 176.600 0.014 0.000 1.056 202 K CA 2.251 58.517 56.287 -0.034 0.000 0.946 202 K CB -0.820 31.666 32.500 -0.023 0.000 0.723 202 K HN 0.762 nan 8.250 nan 0.000 0.453 203 D N -2.111 118.305 120.400 0.027 0.000 2.358 203 D HA -0.031 4.609 4.640 -0.000 0.000 0.224 203 D C -0.224 176.200 176.300 0.208 0.000 1.123 203 D CA -0.468 53.600 54.000 0.113 0.000 0.833 203 D CB -0.497 40.327 40.800 0.040 0.000 0.946 203 D HN 0.254 nan 8.370 nan 0.000 0.505 204 Y N -0.462 119.778 120.300 -0.100 0.000 4.409 204 Y HA -0.314 4.236 4.550 -0.000 0.000 0.228 204 Y C 1.757 177.575 175.900 -0.136 0.000 1.108 204 Y CA 0.499 58.472 58.100 -0.212 0.000 1.955 204 Y CB -2.693 35.560 38.460 -0.346 0.000 1.615 204 Y HN 0.046 nan 8.280 nan 0.000 0.665 205 S N -0.717 115.002 115.700 0.031 0.000 2.399 205 S HA -0.094 4.375 4.470 -0.000 0.000 0.231 205 S C 0.606 175.213 174.600 0.011 0.000 1.022 205 S CA 1.382 59.605 58.200 0.038 0.000 0.983 205 S CB -0.115 63.095 63.200 0.017 0.000 0.803 205 S HN 0.576 nan 8.310 nan 0.000 0.480 206 N N -0.059 118.614 118.700 -0.046 0.000 2.346 206 N HA 0.572 5.312 4.740 -0.000 0.000 0.289 206 N C -1.589 173.849 175.510 -0.120 0.000 1.027 206 N CA -0.301 52.710 53.050 -0.065 0.000 0.864 206 N CB 2.323 40.775 38.487 -0.058 0.000 1.370 206 N HN -0.141 nan 8.380 nan 0.000 0.481 207 V N 1.747 121.587 119.914 -0.123 0.000 2.760 207 V HA 0.462 4.582 4.120 -0.000 0.000 0.309 207 V C -0.837 175.227 176.094 -0.050 0.000 1.077 207 V CA -0.858 61.358 62.300 -0.140 0.000 0.910 207 V CB 2.081 33.705 31.823 -0.333 0.000 1.008 207 V HN 0.675 nan 8.190 nan 0.000 0.424 208 N N 3.184 121.886 118.700 0.003 0.000 2.446 208 N HA 0.631 5.370 4.740 -0.000 0.000 0.265 208 N C -1.359 174.249 175.510 0.162 0.000 0.975 208 N CA -0.340 52.749 53.050 0.066 0.000 0.928 208 N CB 1.461 39.998 38.487 0.083 0.000 1.160 208 N HN 0.601 nan 8.380 nan 0.000 0.495 209 L N 3.862 125.187 121.223 0.171 0.000 2.346 209 L HA 0.540 4.880 4.340 -0.000 0.000 0.276 209 L C -1.065 175.944 176.870 0.232 0.000 1.006 209 L CA -0.474 54.508 54.840 0.238 0.000 0.817 209 L CB 1.241 43.429 42.059 0.216 0.000 1.272 209 L HN 0.688 nan 8.230 nan 0.000 0.421 210 H N 3.508 122.619 119.070 0.069 0.000 2.690 210 H HA 0.541 5.096 4.556 -0.000 0.000 0.368 210 H C -1.299 174.065 175.328 0.061 0.000 1.150 210 H CA -0.831 55.246 56.048 0.048 0.000 1.174 210 H CB 2.688 32.472 29.762 0.037 0.000 1.684 210 H HN 0.550 nan 8.280 nan 0.000 0.538 211 E N 1.694 121.990 120.200 0.161 0.000 2.352 211 E HA 0.173 4.523 4.350 -0.000 0.000 0.280 211 E C -1.746 174.961 176.600 0.179 0.000 0.930 211 E CA -0.752 55.728 56.400 0.133 0.000 0.765 211 E CB 2.516 32.288 29.700 0.120 0.000 1.219 211 E HN 0.825 nan 8.360 nan 0.000 0.434 212 H N 0.380 119.532 119.070 0.137 0.000 2.759 212 H HA 0.847 5.403 4.556 -0.000 0.000 0.354 212 H C -1.699 173.700 175.328 0.118 0.000 1.074 212 H CA -0.648 55.474 56.048 0.123 0.000 1.226 212 H CB 1.822 31.654 29.762 0.116 0.000 1.648 212 H HN 0.496 nan 8.280 nan 0.000 0.529 213 A N 2.933 125.834 122.820 0.134 0.000 2.475 213 A HA 0.664 4.984 4.320 -0.000 0.000 0.301 213 A C -1.191 176.393 177.584 -0.000 0.000 1.059 213 A CA -0.882 51.128 52.037 -0.045 0.000 0.710 213 A CB 1.652 20.535 19.000 -0.194 0.000 1.288 213 A HN 0.821 nan 8.150 nan 0.000 0.408 214 E N 0.456 120.621 120.200 -0.057 0.000 2.290 214 E HA 0.551 4.901 4.350 -0.000 0.000 0.274 214 E C -0.578 175.973 176.600 -0.082 0.000 0.889 214 E CA -0.749 55.635 56.400 -0.027 0.000 0.760 214 E CB 2.329 32.068 29.700 0.065 0.000 1.206 214 E HN 0.924 nan 8.360 nan 0.000 0.419 215 A N 3.267 125.947 122.820 -0.234 0.000 2.302 215 A HA 0.620 4.940 4.320 -0.000 0.000 0.285 215 A C -0.477 177.099 177.584 -0.013 0.000 1.105 215 A CA -0.292 51.561 52.037 -0.307 0.000 0.816 215 A CB 0.468 18.888 19.000 -0.965 0.000 1.067 215 A HN 0.761 nan 8.150 nan 0.000 0.489 216 H N -1.181 117.912 119.070 0.037 0.000 2.981 216 H HA 0.776 5.332 4.556 -0.000 0.000 0.327 216 H C -0.913 174.592 175.328 0.294 0.000 1.342 216 H CA -0.173 55.943 56.048 0.113 0.000 1.123 216 H CB 1.034 30.838 29.762 0.069 0.000 1.851 216 H HN 0.974 nan 8.280 nan 0.000 0.531 217 S N 0.000 115.928 115.700 0.380 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 217 S CA 0.000 58.447 58.200 0.411 0.000 1.107 217 S CB 0.000 63.350 63.200 0.250 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517