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 1xss_1_B DATA FIRST_RESID 1 DATA SEQUENCE VSVITSEMKM ELRMEGAVNG HKFVITGKGS GQPFEGIQNM DLTVIEGGPL DATA SEQUENCE PFAFDILTTV FXXXNRVFVK YPEEIVDYFK QSFPEGYSWE RSMSYEDGGI DATA SEQUENCE CLATNNITMK KDGSNCFVYE IRFDGVNFPA NGPVMQRKTV KWEPSTEKMY DATA SEQUENCE VRDGVLKGDV NMALLLQGGG HYRCDFRTTY KAKKVVQLPD YHFVDHRIEI DATA SEQUENCE TSHDKDYNKV KLYEHAKAHS GLPRLAK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.032 0.000 1.182 1 V CA 0.000 62.309 62.300 0.014 0.000 1.235 1 V CB 0.000 31.832 31.823 0.016 0.000 1.184 2 S N 1.974 117.707 115.700 0.054 0.000 2.489 2 S HA 0.616 5.086 4.470 0.000 0.000 0.291 2 S C 0.557 175.219 174.600 0.103 0.000 1.151 2 S CA 0.086 58.341 58.200 0.092 0.000 1.082 2 S CB 1.674 64.948 63.200 0.122 0.000 1.019 2 S HN 1.626 nan 8.310 nan 0.000 0.492 3 V N 3.499 123.479 119.914 0.110 0.000 3.444 3 V HA 0.475 4.595 4.120 0.000 0.000 0.308 3 V C 0.307 176.437 176.094 0.060 0.000 1.371 3 V CA -0.394 61.956 62.300 0.083 0.000 1.141 3 V CB -0.645 31.223 31.823 0.075 0.000 1.037 3 V HN 0.687 nan 8.190 nan 0.000 0.433 4 I N 1.758 122.379 120.570 0.084 0.000 2.634 4 I HA 0.367 4.537 4.170 0.000 0.000 0.284 4 I C 0.547 176.707 176.117 0.073 0.000 1.124 4 I CA 1.121 62.415 61.300 -0.010 0.000 1.417 4 I CB 0.920 38.880 38.000 -0.066 0.000 1.396 4 I HN 0.337 nan 8.210 nan 0.000 0.571 5 T N 2.849 117.365 114.554 -0.063 0.000 2.916 5 T HA 0.281 4.631 4.350 0.000 0.000 0.292 5 T C 1.188 175.871 174.700 -0.029 0.000 1.064 5 T CA -0.370 61.783 62.100 0.088 0.000 1.011 5 T CB 1.481 70.381 68.868 0.054 0.000 1.152 5 T HN 0.604 nan 8.240 nan 0.000 0.510 6 S N 1.155 116.985 115.700 0.215 0.000 2.387 6 S HA -0.052 4.418 4.470 0.000 0.000 0.230 6 S C 0.333 174.980 174.600 0.080 0.000 1.035 6 S CA 1.386 59.702 58.200 0.192 0.000 1.014 6 S CB -0.201 63.154 63.200 0.258 0.000 0.836 6 S HN 0.642 nan 8.310 nan 0.000 0.466 7 E N 0.212 120.450 120.200 0.063 0.000 2.185 7 E HA 0.495 4.845 4.350 0.000 0.000 0.261 7 E C -1.087 175.539 176.600 0.043 0.000 0.879 7 E CA -0.044 56.398 56.400 0.070 0.000 0.756 7 E CB 1.530 31.269 29.700 0.064 0.000 1.152 7 E HN 0.238 nan 8.360 nan 0.000 0.416 8 M N 2.132 121.794 119.600 0.103 0.000 2.457 8 M HA 0.429 4.909 4.480 0.000 0.000 0.300 8 M C -0.528 175.883 176.300 0.185 0.000 1.141 8 M CA -0.808 54.531 55.300 0.066 0.000 0.901 8 M CB 2.546 35.132 32.600 -0.025 0.000 1.687 8 M HN 0.124 nan 8.290 nan 0.000 0.449 9 K N 2.638 123.090 120.400 0.086 0.000 2.168 9 K HA 0.800 5.120 4.320 0.000 0.000 0.239 9 K C -0.714 175.991 176.600 0.175 0.000 0.999 9 K CA -0.916 55.435 56.287 0.106 0.000 0.900 9 K CB 1.599 34.115 32.500 0.026 0.000 1.111 9 K HN 0.653 nan 8.250 nan 0.000 0.452 10 M N -0.138 119.519 119.600 0.095 0.000 2.421 10 M HA 0.447 4.927 4.480 0.000 0.000 0.287 10 M C -1.811 174.403 176.300 -0.143 0.000 1.183 10 M CA -0.425 54.876 55.300 0.001 0.000 0.916 10 M CB 2.042 34.603 32.600 -0.064 0.000 1.701 10 M HN 0.585 nan 8.290 nan 0.000 0.470 11 E N 3.157 123.240 120.200 -0.195 0.000 2.266 11 E HA 0.811 5.161 4.350 0.000 0.000 0.268 11 E C -1.322 175.169 176.600 -0.181 0.000 0.879 11 E CA -0.969 55.351 56.400 -0.134 0.000 0.762 11 E CB 3.043 32.716 29.700 -0.044 0.000 1.199 11 E HN 0.716 nan 8.360 nan 0.000 0.422 12 L N -1.076 120.100 121.223 -0.079 0.000 2.479 12 L HA 0.697 5.037 4.340 0.000 0.000 0.255 12 L C -1.087 175.853 176.870 0.117 0.000 1.026 12 L CA -0.902 53.968 54.840 0.050 0.000 0.842 12 L CB 1.998 44.147 42.059 0.150 0.000 1.444 12 L HN 0.498 nan 8.230 nan 0.000 0.409 13 R N 2.272 122.874 120.500 0.171 0.000 2.533 13 R HA 0.727 5.068 4.340 0.000 0.000 0.288 13 R C -1.811 174.609 176.300 0.199 0.000 1.039 13 R CA -0.653 55.543 56.100 0.160 0.000 0.909 13 R CB 1.746 32.108 30.300 0.103 0.000 1.195 13 R HN 1.017 nan 8.270 nan 0.000 0.438 14 M N 3.967 123.721 119.600 0.256 0.000 2.311 14 M HA 0.417 4.897 4.480 0.000 0.000 0.325 14 M C -1.399 174.990 176.300 0.148 0.000 1.061 14 M CA -0.296 55.153 55.300 0.249 0.000 0.957 14 M CB 1.817 34.674 32.600 0.428 0.000 1.646 14 M HN 0.616 nan 8.290 nan 0.000 0.434 15 E N 3.119 123.333 120.200 0.024 0.000 2.222 15 E HA 0.777 5.127 4.350 0.000 0.000 0.267 15 E C -0.599 175.843 176.600 -0.263 0.000 0.884 15 E CA -0.798 55.532 56.400 -0.117 0.000 0.764 15 E CB 2.476 32.131 29.700 -0.075 0.000 1.169 15 E HN 0.956 nan 8.360 nan 0.000 0.413 16 G N 0.745 109.150 108.800 -0.659 0.000 2.561 16 G HA2 0.718 4.678 3.960 0.000 0.000 0.310 16 G HA3 0.718 4.678 3.960 0.000 0.000 0.310 16 G C -1.799 172.627 174.900 -0.790 0.000 1.292 16 G CA -0.153 44.560 45.100 -0.644 0.000 0.811 16 G HN 0.596 nan 8.290 nan 0.000 0.482 17 A N -1.343 121.319 122.820 -0.263 0.000 2.566 17 A HA 0.736 5.056 4.320 0.000 0.000 0.297 17 A C -1.682 176.071 177.584 0.282 0.000 1.059 17 A CA -0.426 51.648 52.037 0.061 0.000 0.691 17 A CB 1.836 20.845 19.000 0.014 0.000 1.282 17 A HN 1.618 nan 8.150 nan 0.000 0.401 18 V N 2.457 122.571 119.914 0.333 0.000 2.525 18 V HA 0.401 4.521 4.120 0.000 0.000 0.299 18 V C 0.549 176.766 176.094 0.204 0.000 1.034 18 V CA -0.344 62.038 62.300 0.136 0.000 0.863 18 V CB 1.066 32.605 31.823 -0.474 0.000 0.999 18 V HN 1.077 nan 8.190 nan 0.000 0.423 19 N N 3.773 122.593 118.700 0.200 0.000 2.708 19 N HA -0.256 4.484 4.740 0.000 0.000 0.249 19 N C 1.137 176.750 175.510 0.172 0.000 1.097 19 N CA 0.638 53.797 53.050 0.181 0.000 0.710 19 N CB -0.564 38.036 38.487 0.188 0.000 1.032 19 N HN 1.404 nan 8.380 nan 0.000 0.551 20 G N -0.397 108.500 108.800 0.161 0.000 2.176 20 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 20 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 20 G C -0.098 174.910 174.900 0.180 0.000 0.979 20 G CA 0.659 45.841 45.100 0.137 0.000 0.641 20 G HN 0.762 nan 8.290 nan 0.000 0.530 21 H N 1.855 121.033 119.070 0.181 0.000 2.782 21 H HA 0.586 5.144 4.556 0.002 0.000 0.285 21 H C 0.761 176.275 175.328 0.311 0.000 1.093 21 H CA -0.190 56.001 56.048 0.238 0.000 1.410 21 H CB 0.328 30.271 29.762 0.302 0.000 1.439 21 H HN 0.313 nan 8.280 nan 0.000 0.469 22 K N 4.977 125.293 120.400 -0.140 0.000 2.202 22 K HA 0.310 4.631 4.320 0.000 0.000 0.264 22 K C -0.886 175.718 176.600 0.006 0.000 1.010 22 K CA -0.296 55.928 56.287 -0.105 0.000 0.940 22 K CB 0.886 33.311 32.500 -0.125 0.000 0.983 22 K HN 0.526 nan 8.250 nan 0.000 0.475 23 F N -2.519 117.449 119.950 0.030 0.000 2.741 23 F HA 0.574 5.102 4.527 0.002 0.000 0.311 23 F C -1.614 174.244 175.800 0.096 0.000 1.149 23 F CA -1.320 56.730 58.000 0.083 0.000 0.930 23 F CB 0.928 40.049 39.000 0.201 0.000 1.312 23 F HN 0.111 nan 8.300 nan 0.000 0.450 24 V N 2.824 122.928 119.914 0.316 0.000 2.686 24 V HA 0.615 4.736 4.120 0.000 0.000 0.306 24 V C -0.690 175.591 176.094 0.311 0.000 1.065 24 V CA -0.647 61.786 62.300 0.220 0.000 0.894 24 V CB 1.900 33.790 31.823 0.111 0.000 1.004 24 V HN 0.774 nan 8.190 nan 0.000 0.424 25 I N 3.698 124.468 120.570 0.333 0.000 2.582 25 I HA 0.629 4.800 4.170 0.000 0.000 0.292 25 I C -0.057 176.192 176.117 0.220 0.000 1.066 25 I CA -0.375 61.107 61.300 0.303 0.000 1.053 25 I CB 2.777 41.042 38.000 0.442 0.000 1.241 25 I HN 0.758 nan 8.210 nan 0.000 0.421 26 T N 1.363 115.990 114.554 0.121 0.000 2.932 26 T HA 0.927 5.277 4.350 0.000 0.000 0.289 26 T C -0.278 174.421 174.700 -0.002 0.000 1.039 26 T CA -0.896 61.248 62.100 0.074 0.000 1.024 26 T CB 2.311 71.213 68.868 0.056 0.000 1.090 26 T HN 0.871 nan 8.240 nan 0.000 0.496 27 G N 0.580 109.367 108.800 -0.021 0.000 2.677 27 G HA2 0.693 4.653 3.960 0.000 0.000 0.291 27 G HA3 0.693 4.653 3.960 0.000 0.000 0.291 27 G C -1.939 172.924 174.900 -0.062 0.000 1.435 27 G CA -1.285 43.771 45.100 -0.074 0.000 0.826 27 G HN 0.993 nan 8.290 nan 0.000 0.491 28 K N -0.535 119.827 120.400 -0.064 0.000 2.546 28 K HA 0.857 5.177 4.320 0.000 0.000 0.264 28 K C -0.375 176.195 176.600 -0.050 0.000 0.937 28 K CA -0.760 55.492 56.287 -0.058 0.000 0.833 28 K CB 2.308 34.785 32.500 -0.037 0.000 1.378 28 K HN 1.420 nan 8.250 nan 0.000 0.432 29 G N 0.295 109.067 108.800 -0.046 0.000 2.570 29 G HA2 0.616 4.577 3.960 0.000 0.000 0.310 29 G HA3 0.616 4.577 3.960 0.000 0.000 0.310 29 G C -1.578 173.311 174.900 -0.019 0.000 1.266 29 G CA -0.492 44.587 45.100 -0.035 0.000 0.825 29 G HN 0.993 nan 8.290 nan 0.000 0.483 30 S N -1.856 113.827 115.700 -0.029 0.000 2.579 30 S HA 0.920 5.390 4.470 0.000 0.000 0.272 30 S C -0.313 174.250 174.600 -0.061 0.000 1.141 30 S CA 0.028 58.231 58.200 0.006 0.000 0.843 30 S CB 1.803 65.020 63.200 0.027 0.000 1.122 30 S HN 2.221 nan 8.310 nan 0.000 0.468 31 G N -0.037 108.780 108.800 0.029 0.000 2.682 31 G HA2 0.608 4.569 3.960 0.000 0.000 0.290 31 G HA3 0.608 4.569 3.960 0.000 0.000 0.290 31 G C -2.107 172.985 174.900 0.320 0.000 1.425 31 G CA -0.825 44.266 45.100 -0.015 0.000 0.807 31 G HN 0.692 nan 8.290 nan 0.000 0.482 32 Q N 0.668 120.655 119.800 0.311 0.000 2.456 32 Q HA 0.251 4.591 4.340 0.000 0.000 0.252 32 Q C -2.009 174.144 176.000 0.256 0.000 1.042 32 Q CA -1.764 54.184 55.803 0.242 0.000 0.766 32 Q CB 2.872 31.712 28.738 0.170 0.000 1.196 32 Q HN 0.209 nan 8.270 nan 0.000 0.504 33 P HA -0.210 nan 4.420 nan 0.000 0.216 33 P C 0.380 177.596 177.300 -0.139 0.000 1.154 33 P CA 1.531 64.487 63.100 -0.240 0.000 0.865 33 P CB 0.153 31.475 31.700 -0.630 0.000 0.789 34 F N -0.742 119.281 119.950 0.122 0.000 2.456 34 F HA -0.043 4.484 4.527 0.001 0.000 0.298 34 F C 2.036 177.912 175.800 0.128 0.000 1.104 34 F CA 0.440 58.508 58.000 0.114 0.000 1.435 34 F CB -0.332 38.721 39.000 0.088 0.000 1.078 34 F HN -0.087 nan 8.300 nan 0.000 0.546 35 E N -0.168 120.196 120.200 0.274 0.000 2.452 35 E HA 0.137 4.487 4.350 0.000 0.000 0.197 35 E C 1.798 178.533 176.600 0.225 0.000 1.022 35 E CA 0.730 57.262 56.400 0.220 0.000 0.890 35 E CB 0.039 29.841 29.700 0.170 0.000 0.918 35 E HN 0.306 nan 8.360 nan 0.000 0.496 36 G N 2.548 111.489 108.800 0.235 0.000 2.176 36 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 36 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 36 G C 0.353 175.392 174.900 0.232 0.000 1.024 36 G CA 0.788 46.035 45.100 0.246 0.000 0.755 36 G HN 0.385 nan 8.290 nan 0.000 0.507 37 I N -2.956 117.707 120.570 0.155 0.000 2.689 37 I HA 0.931 5.101 4.170 0.000 0.000 0.299 37 I C -0.428 175.625 176.117 -0.107 0.000 1.059 37 I CA -1.341 59.938 61.300 -0.034 0.000 1.055 37 I CB 2.240 40.218 38.000 -0.035 0.000 1.243 37 I HN 0.328 nan 8.210 nan 0.000 0.425 38 Q N 3.714 123.339 119.800 -0.292 0.000 2.522 38 Q HA 0.540 4.880 4.340 0.000 0.000 0.285 38 Q C -2.152 173.739 176.000 -0.183 0.000 0.982 38 Q CA -1.041 54.552 55.803 -0.351 0.000 0.805 38 Q CB 2.392 30.657 28.738 -0.788 0.000 1.457 38 Q HN 0.919 nan 8.270 nan 0.000 0.394 39 N N 0.921 119.565 118.700 -0.093 0.000 2.331 39 N HA 0.774 5.515 4.740 0.000 0.000 0.280 39 N C -1.038 174.465 175.510 -0.012 0.000 1.155 39 N CA -0.929 52.140 53.050 0.031 0.000 0.822 39 N CB 2.563 41.125 38.487 0.126 0.000 1.619 39 N HN 0.806 nan 8.380 nan 0.000 0.476 40 M N -0.887 118.723 119.600 0.016 0.000 2.682 40 M HA 0.534 5.014 4.480 0.000 0.000 0.272 40 M C -2.427 173.864 176.300 -0.014 0.000 1.232 40 M CA -0.688 54.606 55.300 -0.011 0.000 0.849 40 M CB 2.404 34.993 32.600 -0.020 0.000 1.695 40 M HN 0.346 nan 8.290 nan 0.000 0.481 41 D N 1.658 122.033 120.400 -0.040 0.000 2.375 41 D HA 0.713 5.353 4.640 0.000 0.000 0.247 41 D C -1.358 174.889 176.300 -0.088 0.000 1.061 41 D CA -0.242 53.725 54.000 -0.055 0.000 0.834 41 D CB 2.252 43.025 40.800 -0.045 0.000 1.247 41 D HN 0.516 nan 8.370 nan 0.000 0.489 42 L N 1.609 122.764 121.223 -0.112 0.000 2.334 42 L HA 0.670 5.010 4.340 0.000 0.000 0.273 42 L C -0.206 176.625 176.870 -0.065 0.000 1.013 42 L CA -0.576 54.180 54.840 -0.140 0.000 0.816 42 L CB 2.031 43.955 42.059 -0.225 0.000 1.278 42 L HN 0.316 nan 8.230 nan 0.000 0.431 43 T N 1.066 115.610 114.554 -0.018 0.000 2.928 43 T HA 0.350 4.700 4.350 0.000 0.000 0.296 43 T C -0.497 174.255 174.700 0.088 0.000 1.000 43 T CA -0.464 61.649 62.100 0.022 0.000 0.989 43 T CB 1.879 70.754 68.868 0.011 0.000 1.005 43 T HN 0.144 nan 8.240 nan 0.000 0.442 44 V N 5.365 125.348 119.914 0.115 0.000 2.427 44 V HA 0.207 4.327 4.120 0.000 0.000 0.268 44 V C 1.470 177.636 176.094 0.121 0.000 1.046 44 V CA -0.073 62.324 62.300 0.163 0.000 0.970 44 V CB 0.044 31.965 31.823 0.164 0.000 1.001 44 V HN 0.912 nan 8.190 nan 0.000 0.476 45 I N 0.958 121.607 120.570 0.131 0.000 3.854 45 I HA 0.469 4.640 4.170 0.000 0.000 0.312 45 I C 0.502 176.677 176.117 0.097 0.000 1.273 45 I CA 0.376 61.733 61.300 0.095 0.000 1.298 45 I CB 0.390 38.438 38.000 0.080 0.000 1.071 45 I HN 0.499 nan 8.210 nan 0.000 0.428 46 E N 0.676 120.956 120.200 0.133 0.000 2.343 46 E HA 0.483 4.833 4.350 0.000 0.000 0.278 46 E C -0.043 176.664 176.600 0.179 0.000 0.910 46 E CA -0.213 56.259 56.400 0.121 0.000 0.757 46 E CB 2.130 31.884 29.700 0.090 0.000 1.218 46 E HN 0.230 nan 8.360 nan 0.000 0.435 47 G N 1.704 110.591 108.800 0.146 0.000 2.175 47 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 47 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 47 G C 0.491 175.571 174.900 0.299 0.000 0.982 47 G CA -0.208 45.017 45.100 0.209 0.000 0.641 47 G HN 0.741 nan 8.290 nan 0.000 0.527 48 G N 0.823 109.727 108.800 0.174 0.000 2.503 48 G HA2 0.608 4.569 3.960 0.000 0.000 0.257 48 G HA3 0.608 4.569 3.960 0.000 0.000 0.257 48 G C -1.232 173.720 174.900 0.087 0.000 1.214 48 G CA -0.165 44.999 45.100 0.107 0.000 0.839 48 G HN 0.374 nan 8.290 nan 0.000 0.559 49 P HA 0.242 nan 4.420 nan 0.000 0.281 49 P C 0.022 177.258 177.300 -0.107 0.000 1.252 49 P CA -0.448 62.641 63.100 -0.018 0.000 0.778 49 P CB 1.308 32.992 31.700 -0.026 0.000 0.895 50 L N 5.743 126.840 121.223 -0.210 0.000 2.540 50 L HA 0.028 4.368 4.340 0.000 0.000 0.276 50 L C -0.706 175.814 176.870 -0.584 0.000 1.212 50 L CA -0.999 53.517 54.840 -0.541 0.000 0.893 50 L CB 0.019 41.521 42.059 -0.929 0.000 1.138 50 L HN 0.342 nan 8.230 nan 0.000 0.491 51 P HA -0.000 nan 4.420 nan 0.000 0.249 51 P C -0.370 176.766 177.300 -0.272 0.000 1.229 51 P CA 0.401 63.278 63.100 -0.371 0.000 0.788 51 P CB 0.074 31.573 31.700 -0.336 0.000 1.072 52 F N -1.222 118.557 119.950 -0.284 0.000 2.598 52 F HA 0.812 5.338 4.527 -0.001 0.000 0.327 52 F C -0.166 175.424 175.800 -0.350 0.000 1.057 52 F CA -2.480 55.328 58.000 -0.321 0.000 0.957 52 F CB 0.286 39.070 39.000 -0.361 0.000 1.278 52 F HN -0.203 nan 8.300 nan 0.000 0.484 53 A N 1.969 124.711 122.820 -0.129 0.000 2.545 53 A HA 0.107 4.427 4.320 0.000 0.000 0.253 53 A C 0.639 178.147 177.584 -0.128 0.000 1.074 53 A CA -0.206 51.693 52.037 -0.230 0.000 0.760 53 A CB -0.830 18.041 19.000 -0.215 0.000 1.005 53 A HN 0.946 nan 8.150 nan 0.000 0.506 54 F N 1.787 121.470 119.950 -0.446 0.000 2.250 54 F HA -0.189 4.338 4.527 0.000 0.000 0.301 54 F C 1.635 177.426 175.800 -0.015 0.000 1.077 54 F CA 2.252 60.104 58.000 -0.247 0.000 1.348 54 F CB 0.138 38.952 39.000 -0.310 0.000 1.040 54 F HN 0.718 nan 8.300 nan 0.000 0.509 55 D N 0.757 121.222 120.400 0.107 0.000 2.190 55 D HA -0.232 4.408 4.640 0.000 0.000 0.200 55 D C 2.276 178.786 176.300 0.349 0.000 0.992 55 D CA 1.851 55.956 54.000 0.175 0.000 0.854 55 D CB -0.547 40.162 40.800 -0.150 0.000 0.936 55 D HN 0.570 nan 8.370 nan 0.000 0.462 56 I N -2.091 118.598 120.570 0.198 0.000 2.756 56 I HA -0.146 4.025 4.170 0.000 0.000 0.262 56 I C 1.763 178.058 176.117 0.297 0.000 1.225 56 I CA 0.959 62.500 61.300 0.401 0.000 1.472 56 I CB -0.259 37.842 38.000 0.169 0.000 1.094 56 I HN -0.085 nan 8.210 nan 0.000 0.454 57 L N 1.015 122.196 121.223 -0.071 0.000 2.463 57 L HA 0.036 4.376 4.340 0.000 0.000 0.219 57 L C 2.789 179.537 176.870 -0.203 0.000 1.088 57 L CA 0.951 55.528 54.840 -0.438 0.000 0.849 57 L CB -0.758 40.780 42.059 -0.869 0.000 1.012 57 L HN 0.356 nan 8.230 nan 0.000 0.468 58 T N -2.752 111.943 114.554 0.236 0.000 2.737 58 T HA -0.242 4.108 4.350 0.000 0.000 0.269 58 T C 1.827 176.706 174.700 0.298 0.000 1.040 58 T CA 1.971 64.343 62.100 0.453 0.000 1.142 58 T CB -0.969 68.253 68.868 0.590 0.000 0.861 58 T HN 0.440 nan 8.240 nan 0.000 0.456 59 T N -0.765 113.891 114.554 0.171 0.000 3.160 59 T HA 0.171 4.521 4.350 0.000 0.000 0.257 59 T C 1.730 176.475 174.700 0.074 0.000 1.147 59 T CA 0.394 62.520 62.100 0.043 0.000 1.064 59 T CB -0.473 68.351 68.868 -0.074 0.000 0.949 59 T HN 0.310 nan 8.240 nan 0.000 0.526 60 V N -0.346 119.624 119.914 0.094 0.000 2.825 60 V HA 0.278 4.398 4.120 0.000 0.000 0.246 60 V C 1.169 177.406 176.094 0.238 0.000 1.068 60 V CA 0.260 62.697 62.300 0.228 0.000 1.088 60 V CB -0.567 31.338 31.823 0.136 0.000 0.733 60 V HN 0.453 nan 8.190 nan 0.000 0.468 66 R N 2.042 122.414 120.500 -0.212 0.000 2.369 66 R HA 0.202 4.542 4.340 0.000 0.000 0.200 66 R C 0.968 176.947 176.300 -0.534 0.000 1.046 66 R CA 0.582 56.279 56.100 -0.671 0.000 1.057 66 R CB -0.417 28.773 30.300 -1.850 0.000 0.888 66 R HN 0.481 nan 8.270 nan 0.000 0.474 67 V N -0.225 119.515 119.914 -0.290 0.000 2.667 67 V HA -0.088 4.032 4.120 0.000 0.000 0.252 67 V C 0.570 176.455 176.094 -0.348 0.000 1.065 67 V CA 1.069 63.197 62.300 -0.286 0.000 1.083 67 V CB -0.424 31.077 31.823 -0.537 0.000 0.692 67 V HN 0.144 nan 8.190 nan 0.000 0.468 68 F N 0.564 120.477 119.950 -0.062 0.000 2.626 68 F HA 0.424 4.951 4.527 -0.000 0.000 0.353 68 F C -0.111 175.686 175.800 -0.004 0.000 1.230 68 F CA 0.029 58.019 58.000 -0.015 0.000 1.298 68 F CB 0.065 39.065 39.000 0.000 0.000 1.670 68 F HN -0.162 nan 8.300 nan 0.000 0.633 69 V N 1.471 121.467 119.914 0.138 0.000 2.777 69 V HA 0.189 4.309 4.120 0.000 0.000 0.306 69 V C -0.335 175.866 176.094 0.179 0.000 1.112 69 V CA -1.555 60.805 62.300 0.100 0.000 0.917 69 V CB 2.322 34.180 31.823 0.058 0.000 1.018 69 V HN 0.293 nan 8.190 nan 0.000 0.426 70 K N 3.789 124.259 120.400 0.117 0.000 2.315 70 K HA 0.330 4.650 4.320 0.000 0.000 0.291 70 K C -1.454 175.203 176.600 0.095 0.000 1.074 70 K CA -0.191 56.195 56.287 0.166 0.000 0.936 70 K CB 0.179 32.772 32.500 0.155 0.000 1.049 70 K HN 0.615 nan 8.250 nan 0.000 0.471 71 Y N 5.675 126.037 120.300 0.102 0.000 2.326 71 Y HA 0.239 4.789 4.550 0.000 0.000 0.337 71 Y C -1.627 174.308 175.900 0.058 0.000 1.023 71 Y CA -1.986 56.153 58.100 0.065 0.000 1.143 71 Y CB 0.994 39.486 38.460 0.053 0.000 1.183 71 Y HN 0.619 nan 8.280 nan 0.000 0.485 72 P HA -0.010 nan 4.420 nan 0.000 0.272 72 P C 0.193 177.561 177.300 0.113 0.000 1.223 72 P CA -0.179 62.983 63.100 0.104 0.000 0.784 72 P CB 1.116 32.859 31.700 0.071 0.000 0.923 73 E N 2.203 122.447 120.200 0.073 0.000 2.160 73 E HA -0.230 4.120 4.350 0.000 0.000 0.195 73 E C 0.881 177.506 176.600 0.042 0.000 0.991 73 E CA 1.667 58.097 56.400 0.050 0.000 0.810 73 E CB -0.687 29.028 29.700 0.026 0.000 0.742 73 E HN 0.491 nan 8.360 nan 0.000 0.466 74 E N 0.903 121.131 120.200 0.046 0.000 2.274 74 E HA 0.119 4.469 4.350 0.000 0.000 0.194 74 E C 0.676 177.294 176.600 0.031 0.000 0.996 74 E CA 0.431 56.853 56.400 0.036 0.000 0.840 74 E CB -0.059 29.666 29.700 0.041 0.000 0.772 74 E HN 0.353 nan 8.360 nan 0.000 0.491 75 I N 1.310 121.908 120.570 0.046 0.000 2.353 75 I HA 0.113 4.283 4.170 0.000 0.000 0.293 75 I C -0.210 175.905 176.117 -0.003 0.000 0.992 75 I CA -1.066 60.242 61.300 0.014 0.000 1.268 75 I CB 1.593 39.596 38.000 0.005 0.000 1.387 75 I HN -0.203 nan 8.210 nan 0.000 0.478 76 V N 5.023 124.888 119.914 -0.082 0.000 2.585 76 V HA -0.058 4.062 4.120 0.000 0.000 0.296 76 V C 0.330 176.250 176.094 -0.290 0.000 1.035 76 V CA 0.323 62.545 62.300 -0.129 0.000 1.084 76 V CB 0.679 32.448 31.823 -0.091 0.000 0.953 76 V HN 0.660 nan 8.190 nan 0.000 0.483 77 D N 3.669 123.842 120.400 -0.378 0.000 2.485 77 D HA 0.099 4.739 4.640 0.000 0.000 0.221 77 D C 0.548 176.579 176.300 -0.447 0.000 1.112 77 D CA -0.386 53.193 54.000 -0.701 0.000 0.911 77 D CB 0.542 41.008 40.800 -0.558 0.000 1.019 77 D HN 0.574 nan 8.370 nan 0.000 0.516 78 Y N 3.660 123.562 120.300 -0.663 0.000 2.207 78 Y HA -0.240 4.310 4.550 -0.000 0.000 0.287 78 Y C 1.119 176.524 175.900 -0.824 0.000 1.156 78 Y CA 1.791 59.439 58.100 -0.752 0.000 1.182 78 Y CB -0.084 37.768 38.460 -1.013 0.000 0.979 78 Y HN 0.345 nan 8.280 nan 0.000 0.521 79 F N -0.150 119.605 119.950 -0.325 0.000 2.149 79 F HA -0.039 4.488 4.527 -0.000 0.000 0.294 79 F C 2.223 177.964 175.800 -0.098 0.000 1.095 79 F CA 1.234 59.011 58.000 -0.371 0.000 1.276 79 F CB -0.584 38.188 39.000 -0.381 0.000 1.023 79 F HN -0.246 nan 8.300 nan 0.000 0.480 80 K N 0.251 120.695 120.400 0.073 0.000 2.283 80 K HA -0.151 4.169 4.320 0.000 0.000 0.202 80 K C 1.905 178.575 176.600 0.116 0.000 1.048 80 K CA 0.965 57.335 56.287 0.139 0.000 0.948 80 K CB -0.277 32.269 32.500 0.076 0.000 0.742 80 K HN 0.434 nan 8.250 nan 0.000 0.458 81 Q N 0.184 119.953 119.800 -0.051 0.000 2.172 81 Q HA -0.091 4.250 4.340 0.000 0.000 0.200 81 Q C 2.163 178.096 176.000 -0.111 0.000 0.964 81 Q CA 1.505 57.251 55.803 -0.095 0.000 0.855 81 Q CB 0.087 28.700 28.738 -0.207 0.000 0.918 81 Q HN 0.326 nan 8.270 nan 0.000 0.444 82 S N -0.292 115.286 115.700 -0.203 0.000 2.442 82 S HA -0.077 4.394 4.470 0.000 0.000 0.236 82 S C 0.512 174.930 174.600 -0.303 0.000 1.007 82 S CA 0.258 58.268 58.200 -0.317 0.000 0.965 82 S CB -0.223 62.695 63.200 -0.470 0.000 0.773 82 S HN 0.085 nan 8.310 nan 0.000 0.504 83 F N 2.517 122.502 119.950 0.059 0.000 2.370 83 F HA 0.410 4.937 4.527 -0.000 0.000 0.319 83 F C -0.886 174.943 175.800 0.048 0.000 1.129 83 F CA -2.223 55.837 58.000 0.101 0.000 1.109 83 F CB 0.388 39.494 39.000 0.177 0.000 1.262 83 F HN -0.122 nan 8.300 nan 0.000 0.534 84 P HA -0.114 nan 4.420 nan 0.000 0.223 84 P C 0.673 178.092 177.300 0.198 0.000 1.151 84 P CA 1.310 64.590 63.100 0.300 0.000 0.787 84 P CB 0.208 32.006 31.700 0.163 0.000 0.788 85 E N 0.394 120.612 120.200 0.031 0.000 2.070 85 E HA 0.028 4.378 4.350 0.000 0.000 0.197 85 E C 1.482 177.993 176.600 -0.149 0.000 1.004 85 E CA 1.708 58.084 56.400 -0.041 0.000 0.805 85 E CB -0.890 28.768 29.700 -0.071 0.000 0.744 85 E HN 0.394 nan 8.360 nan 0.000 0.451 86 G N -1.018 107.488 108.800 -0.491 0.000 2.548 86 G HA2 -0.042 3.918 3.960 0.000 0.000 0.208 86 G HA3 -0.042 3.918 3.960 0.000 0.000 0.208 86 G C -0.986 173.701 174.900 -0.355 0.000 1.308 86 G CA -0.418 44.142 45.100 -0.900 0.000 0.924 86 G HN 0.445 nan 8.290 nan 0.000 0.540 87 Y N -1.913 118.192 120.300 -0.325 0.000 2.725 87 Y HA 0.848 5.399 4.550 0.001 0.000 0.333 87 Y C -0.119 175.809 175.900 0.047 0.000 1.242 87 Y CA -0.459 57.590 58.100 -0.084 0.000 1.059 87 Y CB 0.877 39.344 38.460 0.012 0.000 1.306 87 Y HN 1.935 nan 8.280 nan 0.000 0.454 88 S N 0.959 116.687 115.700 0.048 0.000 2.632 88 S HA 0.855 5.325 4.470 0.000 0.000 0.289 88 S C -1.539 173.193 174.600 0.220 0.000 1.115 88 S CA -0.621 57.520 58.200 -0.099 0.000 0.889 88 S CB 2.197 65.339 63.200 -0.096 0.000 1.116 88 S HN 1.460 nan 8.310 nan 0.000 0.486 89 W N 0.020 121.319 121.300 -0.001 0.000 3.107 89 W HA 0.766 5.427 4.660 0.002 0.000 0.331 89 W C -1.572 174.874 176.519 -0.122 0.000 1.204 89 W CA -0.765 56.570 57.345 -0.016 0.000 1.184 89 W CB 0.861 30.338 29.460 0.029 0.000 1.421 89 W HN 0.727 nan 8.180 nan 0.000 0.544 90 E N 1.834 122.188 120.200 0.256 0.000 2.266 90 E HA 0.602 4.952 4.350 0.000 0.000 0.268 90 E C -1.145 175.536 176.600 0.136 0.000 0.879 90 E CA -1.058 55.411 56.400 0.115 0.000 0.762 90 E CB 3.451 33.144 29.700 -0.011 0.000 1.199 90 E HN 0.384 nan 8.360 nan 0.000 0.422 91 R N 1.135 121.687 120.500 0.088 0.000 2.626 91 R HA 0.387 4.727 4.340 0.000 0.000 0.274 91 R C -1.600 174.601 176.300 -0.165 0.000 1.031 91 R CA -0.509 55.544 56.100 -0.080 0.000 0.898 91 R CB 1.625 31.838 30.300 -0.146 0.000 1.222 91 R HN 0.666 nan 8.270 nan 0.000 0.455 92 S N 3.797 119.377 115.700 -0.200 0.000 2.454 92 S HA 0.575 5.045 4.470 0.000 0.000 0.306 92 S C -0.307 174.142 174.600 -0.252 0.000 1.100 92 S CA -0.903 57.183 58.200 -0.190 0.000 1.087 92 S CB 1.469 64.595 63.200 -0.123 0.000 1.019 92 S HN 0.572 nan 8.310 nan 0.000 0.480 93 M N 3.070 122.516 119.600 -0.257 0.000 2.018 93 M HA 0.320 4.800 4.480 0.000 0.000 0.311 93 M C -0.265 175.937 176.300 -0.164 0.000 0.928 93 M CA -0.242 54.888 55.300 -0.284 0.000 0.911 93 M CB 1.904 34.263 32.600 -0.402 0.000 1.447 93 M HN 0.717 nan 8.290 nan 0.000 0.407 94 S N 3.015 118.626 115.700 -0.148 0.000 2.410 94 S HA 0.494 4.964 4.470 0.000 0.000 0.304 94 S C -0.968 173.534 174.600 -0.162 0.000 1.095 94 S CA -0.427 57.715 58.200 -0.096 0.000 1.089 94 S CB 0.263 63.429 63.200 -0.056 0.000 0.968 94 S HN 0.453 nan 8.310 nan 0.000 0.480 95 Y N 2.659 122.953 120.300 -0.010 0.000 2.307 95 Y HA 0.195 4.745 4.550 0.000 0.000 0.324 95 Y C 1.768 177.640 175.900 -0.047 0.000 1.238 95 Y CA -0.498 57.555 58.100 -0.079 0.000 1.280 95 Y CB 0.675 39.116 38.460 -0.031 0.000 1.248 95 Y HN 0.764 nan 8.280 nan 0.000 0.508 96 E N -0.174 120.070 120.200 0.075 0.000 2.401 96 E HA -0.197 4.153 4.350 0.000 0.000 0.199 96 E C 0.161 176.868 176.600 0.179 0.000 1.023 96 E CA 1.417 57.885 56.400 0.113 0.000 0.859 96 E CB -0.177 29.588 29.700 0.108 0.000 0.780 96 E HN 0.753 nan 8.360 nan 0.000 0.523 97 D N -0.520 120.052 120.400 0.287 0.000 2.368 97 D HA 0.131 4.772 4.640 0.000 0.000 0.218 97 D C 1.269 177.638 176.300 0.115 0.000 1.112 97 D CA 0.312 54.443 54.000 0.218 0.000 0.834 97 D CB 0.536 41.502 40.800 0.277 0.000 0.953 97 D HN 0.314 nan 8.370 nan 0.000 0.505 98 G N -0.532 108.315 108.800 0.079 0.000 2.234 98 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 98 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 98 G C 0.735 175.560 174.900 -0.125 0.000 0.997 98 G CA -0.098 44.995 45.100 -0.010 0.000 0.623 98 G HN 0.772 nan 8.290 nan 0.000 0.514 99 G N -0.055 108.620 108.800 -0.209 0.000 2.491 99 G HA2 0.529 4.490 3.960 0.000 0.000 0.238 99 G HA3 0.529 4.490 3.960 0.000 0.000 0.238 99 G C -0.324 174.306 174.900 -0.450 0.000 1.277 99 G CA 0.662 45.246 45.100 -0.860 0.000 0.851 99 G HN 1.378 nan 8.290 nan 0.000 0.573 100 I N 0.267 120.512 120.570 -0.542 0.000 2.775 100 I HA 0.490 4.660 4.170 0.000 0.000 0.295 100 I C -1.021 175.088 176.117 -0.013 0.000 1.287 100 I CA -0.694 60.555 61.300 -0.085 0.000 1.029 100 I CB 1.695 39.638 38.000 -0.096 0.000 1.282 100 I HN 0.572 nan 8.210 nan 0.000 0.426 101 C N 6.577 125.912 119.300 0.058 0.000 2.712 101 C HA 0.709 5.169 4.460 0.000 0.000 0.308 101 C C -0.602 174.215 174.990 -0.288 0.000 1.201 101 C CA -0.750 58.189 59.018 -0.133 0.000 1.554 101 C CB 1.567 29.216 27.740 -0.152 0.000 2.117 101 C HN 0.555 nan 8.230 nan 0.000 0.480 102 L N 2.316 123.301 121.223 -0.396 0.000 2.362 102 L HA 0.900 5.240 4.340 0.000 0.000 0.271 102 L C 0.001 176.622 176.870 -0.415 0.000 1.002 102 L CA -0.234 54.415 54.840 -0.318 0.000 0.818 102 L CB 1.645 43.580 42.059 -0.208 0.000 1.298 102 L HN 0.847 nan 8.230 nan 0.000 0.420 103 A N 1.003 123.665 122.820 -0.263 0.000 2.572 103 A HA 0.891 5.211 4.320 0.000 0.000 0.295 103 A C -0.709 176.750 177.584 -0.207 0.000 1.072 103 A CA -0.481 51.428 52.037 -0.212 0.000 0.691 103 A CB 2.176 21.127 19.000 -0.082 0.000 1.291 103 A HN 0.665 nan 8.150 nan 0.000 0.404 104 T N -1.041 113.292 114.554 -0.369 0.000 2.909 104 T HA 0.709 5.059 4.350 0.000 0.000 0.299 104 T C -0.883 173.331 174.700 -0.810 0.000 1.073 104 T CA -0.706 61.071 62.100 -0.540 0.000 0.999 104 T CB 1.627 70.311 68.868 -0.307 0.000 1.098 104 T HN 0.786 nan 8.240 nan 0.000 0.477 105 N N 1.341 119.349 118.700 -1.154 0.000 2.454 105 N HA 0.344 5.084 4.740 0.000 0.000 0.291 105 N C -1.755 173.330 175.510 -0.709 0.000 1.079 105 N CA -0.554 51.890 53.050 -1.011 0.000 0.893 105 N CB 1.359 38.936 38.487 -1.517 0.000 1.512 105 N HN 0.698 nan 8.380 nan 0.000 0.497 106 N N 4.066 122.538 118.700 -0.380 0.000 2.444 106 N HA 0.408 5.148 4.740 0.000 0.000 0.262 106 N C -1.326 174.090 175.510 -0.156 0.000 0.974 106 N CA -0.334 52.568 53.050 -0.247 0.000 0.933 106 N CB 0.794 39.200 38.487 -0.135 0.000 1.137 106 N HN 0.422 nan 8.380 nan 0.000 0.498 107 I N 2.537 122.987 120.570 -0.201 0.000 2.354 107 I HA 0.374 4.544 4.170 0.000 0.000 0.292 107 I C 0.307 176.543 176.117 0.198 0.000 0.989 107 I CA -0.616 60.694 61.300 0.018 0.000 1.188 107 I CB 1.600 39.513 38.000 -0.144 0.000 1.342 107 I HN 0.526 nan 8.210 nan 0.000 0.457 108 T N 2.684 117.457 114.554 0.364 0.000 2.888 108 T HA 0.685 5.035 4.350 0.000 0.000 0.288 108 T C -0.533 174.471 174.700 0.506 0.000 1.063 108 T CA -1.006 61.316 62.100 0.370 0.000 1.010 108 T CB 2.160 71.145 68.868 0.196 0.000 1.214 108 T HN 0.400 nan 8.240 nan 0.000 0.533 109 M N 1.177 121.008 119.600 0.385 0.000 2.456 109 M HA 0.502 4.982 4.480 0.000 0.000 0.324 109 M C -0.393 175.967 176.300 0.099 0.000 1.124 109 M CA -1.023 54.403 55.300 0.210 0.000 0.959 109 M CB 2.064 34.773 32.600 0.181 0.000 1.692 109 M HN 0.616 nan 8.290 nan 0.000 0.444 110 K N 2.074 122.488 120.400 0.024 0.000 2.559 110 K HA -0.040 4.280 4.320 0.000 0.000 0.279 110 K C -0.473 176.136 176.600 0.016 0.000 0.967 110 K CA 0.955 57.251 56.287 0.015 0.000 1.000 110 K CB 0.377 32.866 32.500 -0.019 0.000 0.890 110 K HN 0.390 nan 8.250 nan 0.000 0.501 111 K N 3.295 123.707 120.400 0.020 0.000 2.778 111 K HA 0.102 4.422 4.320 0.000 0.000 0.238 111 K C -0.724 175.881 176.600 0.009 0.000 1.233 111 K CA -0.023 56.275 56.287 0.019 0.000 1.195 111 K CB 0.150 32.664 32.500 0.023 0.000 1.743 111 K HN 0.602 nan 8.250 nan 0.000 0.418 112 D N -1.226 119.173 120.400 -0.000 0.000 2.656 112 D HA 0.001 4.641 4.640 0.000 0.000 0.384 112 D C 0.746 177.040 176.300 -0.010 0.000 1.347 112 D CA 0.092 54.090 54.000 -0.003 0.000 0.970 112 D CB -0.419 40.379 40.800 -0.003 0.000 1.549 112 D HN 0.252 nan 8.370 nan 0.000 0.401 113 G N 0.970 109.759 108.800 -0.018 0.000 2.176 113 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 113 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 113 G C 0.819 175.698 174.900 -0.035 0.000 1.024 113 G CA 0.784 45.868 45.100 -0.025 0.000 0.755 113 G HN 1.007 nan 8.290 nan 0.000 0.507 114 S N -0.104 115.569 115.700 -0.045 0.000 2.634 114 S HA 0.170 4.640 4.470 0.000 0.000 0.221 114 S C 1.006 175.558 174.600 -0.079 0.000 0.952 114 S CA 0.528 58.700 58.200 -0.047 0.000 0.930 114 S CB -0.094 63.085 63.200 -0.035 0.000 0.780 114 S HN 0.879 nan 8.310 nan 0.000 0.498 115 N N 0.468 119.096 118.700 -0.119 0.000 2.705 115 N HA -0.168 4.572 4.740 0.000 0.000 0.255 115 N C -0.593 174.759 175.510 -0.262 0.000 1.008 115 N CA 0.926 53.855 53.050 -0.202 0.000 0.742 115 N CB -2.113 36.293 38.487 -0.134 0.000 0.906 115 N HN 0.598 nan 8.380 nan 0.000 0.541 116 C N 1.128 120.266 119.300 -0.270 0.000 2.431 116 C HA 0.670 5.130 4.460 0.000 0.000 0.321 116 C C -0.029 174.830 174.990 -0.219 0.000 1.202 116 C CA -0.955 57.937 59.018 -0.210 0.000 1.398 116 C CB 0.155 27.850 27.740 -0.075 0.000 2.047 116 C HN 0.262 nan 8.230 nan 0.000 0.465 117 F N 4.072 124.045 119.950 0.038 0.000 2.371 117 F HA 0.630 5.157 4.527 -0.000 0.000 0.329 117 F C 0.458 176.299 175.800 0.068 0.000 1.107 117 F CA -0.293 57.775 58.000 0.113 0.000 1.137 117 F CB 1.297 40.452 39.000 0.258 0.000 1.214 117 F HN 0.275 nan 8.300 nan 0.000 0.536 118 V N 3.029 123.175 119.914 0.388 0.000 2.483 118 V HA 0.337 4.457 4.120 0.000 0.000 0.297 118 V C -0.932 175.413 176.094 0.419 0.000 1.027 118 V CA -1.145 61.297 62.300 0.237 0.000 0.855 118 V CB 1.361 33.283 31.823 0.164 0.000 0.995 118 V HN 0.577 nan 8.190 nan 0.000 0.424 119 Y N 2.695 123.077 120.300 0.138 0.000 2.341 119 Y HA 0.542 5.092 4.550 -0.000 0.000 0.337 119 Y C 0.351 176.278 175.900 0.045 0.000 1.014 119 Y CA -0.838 57.312 58.100 0.084 0.000 1.111 119 Y CB 2.096 40.628 38.460 0.120 0.000 1.194 119 Y HN 0.603 nan 8.280 nan 0.000 0.462 120 E N 5.136 125.417 120.200 0.135 0.000 2.114 120 E HA 0.448 4.798 4.350 0.000 0.000 0.266 120 E C -1.534 175.052 176.600 -0.025 0.000 0.896 120 E CA -0.372 56.059 56.400 0.052 0.000 0.750 120 E CB 0.777 30.481 29.700 0.007 0.000 1.121 120 E HN 0.621 nan 8.360 nan 0.000 0.413 121 I N 3.588 124.169 120.570 0.018 0.000 2.474 121 I HA 0.456 4.626 4.170 0.000 0.000 0.294 121 I C -0.298 175.804 176.117 -0.024 0.000 1.005 121 I CA -1.030 60.246 61.300 -0.040 0.000 1.113 121 I CB 1.889 39.923 38.000 0.058 0.000 1.289 121 I HN 0.368 nan 8.210 nan 0.000 0.436 122 R N 5.287 125.742 120.500 -0.075 0.000 2.534 122 R HA 0.596 4.936 4.340 0.000 0.000 0.301 122 R C -2.048 174.257 176.300 0.007 0.000 0.961 122 R CA -0.472 55.599 56.100 -0.048 0.000 0.871 122 R CB 1.225 31.470 30.300 -0.092 0.000 1.170 122 R HN 0.469 nan 8.270 nan 0.000 0.446 123 F N 3.365 123.245 119.950 -0.117 0.000 2.557 123 F HA 0.534 5.060 4.527 -0.001 0.000 0.316 123 F C -1.451 174.311 175.800 -0.063 0.000 1.141 123 F CA -0.597 57.364 58.000 -0.064 0.000 0.922 123 F CB 1.942 40.955 39.000 0.022 0.000 1.194 123 F HN 0.543 nan 8.300 nan 0.000 0.443 124 D N 3.849 124.079 120.400 -0.283 0.000 2.964 124 D HA 0.525 5.165 4.640 0.000 0.000 0.234 124 D C -0.882 175.319 176.300 -0.165 0.000 1.223 124 D CA -0.464 53.477 54.000 -0.099 0.000 0.889 124 D CB 2.312 43.053 40.800 -0.098 0.000 1.609 124 D HN 0.807 nan 8.370 nan 0.000 0.523 125 G N 0.115 108.960 108.800 0.075 0.000 2.638 125 G HA2 0.661 4.621 3.960 0.000 0.000 0.302 125 G HA3 0.661 4.621 3.960 0.000 0.000 0.302 125 G C -0.561 174.455 174.900 0.194 0.000 1.365 125 G CA -0.639 44.574 45.100 0.188 0.000 0.987 125 G HN 0.369 nan 8.290 nan 0.000 0.495 126 V N -0.995 118.961 119.914 0.070 0.000 3.182 126 V HA 0.690 4.810 4.120 0.000 0.000 0.308 126 V C 0.456 176.444 176.094 -0.176 0.000 1.240 126 V CA -0.869 61.441 62.300 0.017 0.000 1.063 126 V CB 1.270 33.086 31.823 -0.011 0.000 1.076 126 V HN 1.008 nan 8.190 nan 0.000 0.446 127 N N -0.808 117.840 118.700 -0.086 0.000 2.741 127 N HA -0.179 4.562 4.740 0.000 0.000 0.251 127 N C -1.004 174.394 175.510 -0.187 0.000 1.112 127 N CA 0.745 53.719 53.050 -0.127 0.000 0.750 127 N CB -1.087 37.311 38.487 -0.149 0.000 1.119 127 N HN 0.622 nan 8.380 nan 0.000 0.561 128 F N 1.206 121.165 119.950 0.015 0.000 2.445 128 F HA 0.295 4.821 4.527 -0.001 0.000 0.359 128 F C -1.588 174.210 175.800 -0.002 0.000 1.101 128 F CA -1.856 56.144 58.000 0.000 0.000 1.177 128 F CB 0.457 39.437 39.000 -0.034 0.000 1.110 128 F HN -0.161 nan 8.300 nan 0.000 0.522 129 P HA 0.046 nan 4.420 nan 0.000 0.268 129 P C 0.157 177.498 177.300 0.068 0.000 1.204 129 P CA 0.151 63.299 63.100 0.080 0.000 0.768 129 P CB 0.958 32.689 31.700 0.052 0.000 0.842 130 A N 3.884 126.731 122.820 0.046 0.000 1.940 130 A HA -0.227 4.093 4.320 0.000 0.000 0.219 130 A C 1.430 179.014 177.584 0.001 0.000 1.176 130 A CA 2.131 54.184 52.037 0.027 0.000 0.631 130 A CB -1.200 17.813 19.000 0.021 0.000 0.814 130 A HN 0.741 nan 8.150 nan 0.000 0.446 131 N N -0.507 118.190 118.700 -0.004 0.000 2.268 131 N HA 0.293 5.033 4.740 0.000 0.000 0.204 131 N C 0.616 176.097 175.510 -0.049 0.000 1.124 131 N CA 0.518 53.553 53.050 -0.025 0.000 0.838 131 N CB -0.333 38.143 38.487 -0.018 0.000 0.994 131 N HN 0.295 nan 8.380 nan 0.000 0.489 132 G N 0.737 109.507 108.800 -0.049 0.000 2.562 132 G HA2 0.270 4.230 3.960 0.000 0.000 0.275 132 G HA3 0.270 4.230 3.960 0.000 0.000 0.275 132 G C -1.345 173.441 174.900 -0.190 0.000 1.196 132 G CA -1.359 43.675 45.100 -0.111 0.000 0.908 132 G HN 0.010 nan 8.290 nan 0.000 0.524 133 P HA -0.083 nan 4.420 nan 0.000 0.222 133 P C 1.736 178.854 177.300 -0.302 0.000 1.147 133 P CA 0.539 63.430 63.100 -0.349 0.000 0.790 133 P CB 0.252 31.639 31.700 -0.522 0.000 0.780 134 V N -0.077 119.651 119.914 -0.310 0.000 2.302 134 V HA -0.145 3.976 4.120 0.000 0.000 0.243 134 V C 2.617 178.575 176.094 -0.226 0.000 1.036 134 V CA 1.586 63.697 62.300 -0.314 0.000 1.020 134 V CB -0.986 30.492 31.823 -0.575 0.000 0.657 134 V HN 0.007 nan 8.190 nan 0.000 0.453 135 M N -0.532 118.973 119.600 -0.158 0.000 2.394 135 M HA -0.024 4.457 4.480 0.000 0.000 0.264 135 M C 1.858 178.099 176.300 -0.098 0.000 1.073 135 M CA 1.209 56.456 55.300 -0.088 0.000 1.111 135 M CB -0.938 31.647 32.600 -0.024 0.000 1.401 135 M HN 0.321 nan 8.290 nan 0.000 0.448 136 Q N 0.219 119.950 119.800 -0.116 0.000 2.360 136 Q HA 0.164 4.504 4.340 0.000 0.000 0.202 136 Q C -0.075 175.848 176.000 -0.128 0.000 0.915 136 Q CA -0.009 55.730 55.803 -0.107 0.000 0.943 136 Q CB 0.235 28.914 28.738 -0.098 0.000 1.064 136 Q HN 0.459 nan 8.270 nan 0.000 0.511 137 R N 1.040 121.443 120.500 -0.162 0.000 3.205 137 R HA -0.139 4.201 4.340 0.000 0.000 0.249 137 R C -0.021 176.185 176.300 -0.156 0.000 0.937 137 R CA 0.311 56.298 56.100 -0.188 0.000 0.641 137 R CB -0.813 29.365 30.300 -0.205 0.000 1.114 137 R HN 0.002 nan 8.270 nan 0.000 0.451 138 K N 0.086 120.391 120.400 -0.158 0.000 2.440 138 K HA 0.050 4.370 4.320 0.000 0.000 0.206 138 K C 0.722 177.242 176.600 -0.133 0.000 1.025 138 K CA 0.413 56.621 56.287 -0.131 0.000 1.135 138 K CB 0.945 33.367 32.500 -0.131 0.000 0.856 138 K HN 0.472 nan 8.250 nan 0.000 0.502 139 T N -2.799 111.664 114.554 -0.151 0.000 2.909 139 T HA 0.352 4.703 4.350 0.000 0.000 0.286 139 T C 1.334 175.971 174.700 -0.104 0.000 1.002 139 T CA -0.693 61.321 62.100 -0.144 0.000 1.074 139 T CB 1.889 70.643 68.868 -0.190 0.000 0.984 139 T HN -0.200 nan 8.240 nan 0.000 0.495 140 V N 1.846 121.710 119.914 -0.083 0.000 2.690 140 V HA 0.321 4.441 4.120 0.000 0.000 0.240 140 V C 0.683 176.779 176.094 0.002 0.000 1.078 140 V CA 1.150 63.434 62.300 -0.026 0.000 1.102 140 V CB -0.620 31.191 31.823 -0.020 0.000 0.800 140 V HN 1.157 nan 8.190 nan 0.000 0.479 141 K N -2.134 118.249 120.400 -0.029 0.000 2.735 141 K HA 0.208 4.528 4.320 0.000 0.000 0.295 141 K C -2.151 174.451 176.600 0.003 0.000 1.052 141 K CA -0.883 55.422 56.287 0.030 0.000 0.853 141 K CB 0.563 33.140 32.500 0.127 0.000 1.535 141 K HN -0.002 nan 8.250 nan 0.000 0.383 142 W N 1.511 122.903 121.300 0.153 0.000 2.376 142 W HA 0.314 4.974 4.660 -0.000 0.000 0.322 142 W C 0.361 176.952 176.519 0.120 0.000 1.160 142 W CA -0.283 57.143 57.345 0.135 0.000 1.218 142 W CB 1.151 30.678 29.460 0.111 0.000 1.205 142 W HN 0.327 nan 8.180 nan 0.000 0.559 143 E N 3.403 123.834 120.200 0.385 0.000 2.345 143 E HA 0.211 4.562 4.350 0.000 0.000 0.259 143 E C -1.834 174.883 176.600 0.196 0.000 1.117 143 E CA -1.474 55.077 56.400 0.250 0.000 0.913 143 E CB -0.164 29.651 29.700 0.191 0.000 1.057 143 E HN 0.091 nan 8.360 nan 0.000 0.432 144 P HA 0.014 nan 4.420 nan 0.000 0.271 144 P C -0.462 176.873 177.300 0.058 0.000 1.244 144 P CA -0.043 63.120 63.100 0.105 0.000 0.793 144 P CB 0.679 32.433 31.700 0.091 0.000 0.984 145 S N -1.421 114.307 115.700 0.048 0.000 2.656 145 S HA 0.613 5.083 4.470 0.000 0.000 0.273 145 S C -1.099 173.541 174.600 0.066 0.000 1.168 145 S CA -0.640 57.567 58.200 0.011 0.000 0.817 145 S CB 1.232 64.375 63.200 -0.096 0.000 1.146 145 S HN 0.344 nan 8.310 nan 0.000 0.475 146 T N 1.338 115.926 114.554 0.056 0.000 2.906 146 T HA 0.454 4.804 4.350 0.000 0.000 0.302 146 T C -1.029 173.735 174.700 0.108 0.000 1.002 146 T CA -0.419 61.744 62.100 0.105 0.000 0.988 146 T CB 1.172 70.100 68.868 0.100 0.000 0.972 146 T HN 0.705 nan 8.240 nan 0.000 0.447 147 E N 2.678 122.956 120.200 0.129 0.000 2.259 147 E HA 0.334 4.684 4.350 0.000 0.000 0.281 147 E C -0.740 175.861 176.600 0.002 0.000 1.027 147 E CA -0.805 55.639 56.400 0.073 0.000 0.838 147 E CB 0.548 30.334 29.700 0.142 0.000 1.066 147 E HN 0.142 nan 8.360 nan 0.000 0.401 148 K N 4.225 124.606 120.400 -0.033 0.000 2.253 148 K HA 0.290 4.610 4.320 0.000 0.000 0.277 148 K C -0.537 175.852 176.600 -0.353 0.000 1.053 148 K CA -0.178 55.964 56.287 -0.243 0.000 0.892 148 K CB 0.970 33.443 32.500 -0.044 0.000 1.102 148 K HN 0.473 nan 8.250 nan 0.000 0.469 149 M N 4.690 123.840 119.600 -0.751 0.000 2.180 149 M HA 0.335 4.815 4.480 0.000 0.000 0.350 149 M C -0.903 174.996 176.300 -0.669 0.000 1.125 149 M CA -0.827 54.062 55.300 -0.684 0.000 1.031 149 M CB 0.563 32.553 32.600 -1.017 0.000 1.623 149 M HN 0.569 nan 8.290 nan 0.000 0.451 150 Y N 0.181 120.200 120.300 -0.468 0.000 2.544 150 Y HA 0.737 5.287 4.550 0.000 0.000 0.342 150 Y C -1.047 174.767 175.900 -0.142 0.000 1.062 150 Y CA -1.521 56.425 58.100 -0.257 0.000 1.023 150 Y CB 0.392 38.819 38.460 -0.055 0.000 1.308 150 Y HN 0.296 nan 8.280 nan 0.000 0.457 151 V N 3.523 123.425 119.914 -0.020 0.000 2.649 151 V HA 0.580 4.700 4.120 0.000 0.000 0.292 151 V C -0.287 175.804 176.094 -0.005 0.000 1.055 151 V CA -0.187 62.056 62.300 -0.095 0.000 1.023 151 V CB 1.139 32.935 31.823 -0.046 0.000 0.992 151 V HN 0.762 nan 8.190 nan 0.000 0.480 152 R N 3.117 123.573 120.500 -0.073 0.000 2.512 152 R HA 0.361 4.701 4.340 0.000 0.000 0.291 152 R C -0.789 175.497 176.300 -0.024 0.000 1.097 152 R CA -0.407 55.690 56.100 -0.006 0.000 0.940 152 R CB 0.483 30.777 30.300 -0.010 0.000 1.198 152 R HN 0.731 nan 8.270 nan 0.000 0.429 153 D N 3.928 124.329 120.400 0.001 0.000 2.689 153 D HA -0.185 4.455 4.640 0.000 0.000 0.237 153 D C 0.701 176.998 176.300 -0.005 0.000 1.148 153 D CA 2.169 56.169 54.000 -0.001 0.000 0.656 153 D CB -1.061 39.738 40.800 -0.001 0.000 1.050 153 D HN 1.090 nan 8.370 nan 0.000 0.426 154 G N -2.406 106.390 108.800 -0.006 0.000 2.179 154 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 154 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 154 G C 0.486 175.391 174.900 0.008 0.000 0.977 154 G CA 1.162 46.265 45.100 0.004 0.000 0.641 154 G HN 1.285 nan 8.290 nan 0.000 0.533 155 V N -2.620 117.271 119.914 -0.039 0.000 3.181 155 V HA 0.934 5.054 4.120 0.000 0.000 0.314 155 V C 0.019 175.960 176.094 -0.255 0.000 1.173 155 V CA -1.355 60.900 62.300 -0.075 0.000 1.052 155 V CB 2.005 33.816 31.823 -0.020 0.000 1.123 155 V HN 0.809 nan 8.190 nan 0.000 0.454 156 L N 1.965 122.930 121.223 -0.430 0.000 2.307 156 L HA 0.674 5.015 4.340 0.000 0.000 0.284 156 L C -0.229 176.487 176.870 -0.257 0.000 1.023 156 L CA -0.185 54.356 54.840 -0.499 0.000 0.810 156 L CB 1.144 42.627 42.059 -0.960 0.000 1.231 156 L HN 0.732 nan 8.230 nan 0.000 0.423 157 K N 3.605 123.732 120.400 -0.455 0.000 2.156 157 K HA 0.782 5.102 4.320 0.000 0.000 0.254 157 K C -0.396 175.953 176.600 -0.418 0.000 0.950 157 K CA -0.608 55.353 56.287 -0.543 0.000 0.849 157 K CB 1.949 33.809 32.500 -1.066 0.000 1.100 157 K HN 0.803 nan 8.250 nan 0.000 0.434 158 G N 2.101 110.802 108.800 -0.164 0.000 2.737 158 G HA2 0.396 4.356 3.960 0.000 0.000 0.290 158 G HA3 0.396 4.356 3.960 0.000 0.000 0.290 158 G C -1.280 173.621 174.900 0.002 0.000 1.482 158 G CA -0.459 44.646 45.100 0.009 0.000 1.017 158 G HN 0.325 nan 8.290 nan 0.000 0.529 159 D N 0.684 121.127 120.400 0.072 0.000 2.375 159 D HA 0.571 5.212 4.640 0.000 0.000 0.247 159 D C -0.729 175.594 176.300 0.039 0.000 1.061 159 D CA -0.299 53.752 54.000 0.086 0.000 0.834 159 D CB 2.694 43.594 40.800 0.167 0.000 1.247 159 D HN 0.337 nan 8.370 nan 0.000 0.489 160 V N 2.228 122.138 119.914 -0.008 0.000 2.851 160 V HA 0.366 4.486 4.120 0.000 0.000 0.307 160 V C -1.283 174.692 176.094 -0.198 0.000 1.129 160 V CA -0.791 61.444 62.300 -0.108 0.000 0.932 160 V CB 1.973 33.676 31.823 -0.200 0.000 1.024 160 V HN 0.473 nan 8.190 nan 0.000 0.426 161 N N 7.304 125.914 118.700 -0.149 0.000 2.401 161 N HA 0.436 5.176 4.740 0.000 0.000 0.255 161 N C -0.416 174.962 175.510 -0.219 0.000 1.110 161 N CA -0.382 52.580 53.050 -0.146 0.000 0.949 161 N CB 0.612 39.056 38.487 -0.072 0.000 1.110 161 N HN 0.542 nan 8.380 nan 0.000 0.490 162 M N 1.759 121.174 119.600 -0.309 0.000 2.598 162 M HA 0.655 5.135 4.480 0.000 0.000 0.317 162 M C -0.340 175.998 176.300 0.062 0.000 1.201 162 M CA -0.853 54.282 55.300 -0.274 0.000 0.971 162 M CB 1.604 33.721 32.600 -0.805 0.000 1.657 162 M HN 0.443 nan 8.290 nan 0.000 0.470 163 A N 2.413 125.407 122.820 0.291 0.000 2.488 163 A HA 0.734 5.054 4.320 0.000 0.000 0.295 163 A C -1.523 176.283 177.584 0.371 0.000 1.045 163 A CA -0.648 51.567 52.037 0.296 0.000 0.703 163 A CB 1.237 20.329 19.000 0.153 0.000 1.271 163 A HN 0.786 nan 8.150 nan 0.000 0.400 164 L N 2.634 123.970 121.223 0.189 0.000 2.264 164 L HA 0.422 4.763 4.340 0.000 0.000 0.289 164 L C -0.220 176.692 176.870 0.070 0.000 1.044 164 L CA -0.843 53.972 54.840 -0.041 0.000 0.807 164 L CB 1.465 43.389 42.059 -0.225 0.000 1.192 164 L HN 0.752 nan 8.230 nan 0.000 0.425 165 L N 5.146 126.366 121.223 -0.005 0.000 2.367 165 L HA 0.334 4.674 4.340 0.000 0.000 0.275 165 L C -0.496 176.269 176.870 -0.175 0.000 1.129 165 L CA 0.492 55.183 54.840 -0.248 0.000 0.839 165 L CB 0.468 42.450 42.059 -0.129 0.000 1.133 165 L HN 0.394 nan 8.230 nan 0.000 0.453 166 L N 4.951 126.050 121.223 -0.206 0.000 2.375 166 L HA 0.351 4.691 4.340 0.000 0.000 0.268 166 L C 1.302 178.108 176.870 -0.107 0.000 1.058 166 L CA -0.627 54.136 54.840 -0.128 0.000 0.803 166 L CB 1.261 43.256 42.059 -0.106 0.000 1.212 166 L HN 0.709 nan 8.230 nan 0.000 0.451 167 Q N 1.647 121.397 119.800 -0.083 0.000 2.096 167 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 167 Q C 1.590 177.560 176.000 -0.051 0.000 0.982 167 Q CA 1.597 57.366 55.803 -0.057 0.000 0.850 167 Q CB -0.154 28.554 28.738 -0.049 0.000 0.901 167 Q HN 0.961 nan 8.270 nan 0.000 0.422 168 G N 0.252 109.018 108.800 -0.055 0.000 3.279 168 G HA2 0.360 4.320 3.960 0.000 0.000 0.230 168 G HA3 0.360 4.320 3.960 0.000 0.000 0.230 168 G C 0.322 175.197 174.900 -0.041 0.000 1.230 168 G CA 0.230 45.304 45.100 -0.042 0.000 0.891 168 G HN 0.461 nan 8.290 nan 0.000 0.518 169 G N -1.475 107.289 108.800 -0.060 0.000 2.755 169 G HA2 0.475 4.435 3.960 0.000 0.000 0.686 169 G HA3 0.475 4.435 3.960 0.000 0.000 0.686 169 G C 0.501 175.355 174.900 -0.077 0.000 1.427 169 G CA -0.027 45.034 45.100 -0.064 0.000 0.873 169 G HN 2.238 nan 8.290 nan 0.000 0.580 170 G N -0.107 108.638 108.800 -0.093 0.000 2.712 170 G HA2 0.382 4.342 3.960 0.000 0.000 0.683 170 G HA3 0.382 4.342 3.960 0.000 0.000 0.683 170 G C -0.546 174.234 174.900 -0.201 0.000 1.320 170 G CA 0.613 45.695 45.100 -0.030 0.000 0.847 170 G HN 2.053 nan 8.290 nan 0.000 0.553 171 H N -1.517 117.602 119.070 0.081 0.000 2.731 171 H HA 0.680 5.236 4.556 0.000 0.000 0.368 171 H C -0.937 174.508 175.328 0.195 0.000 1.168 171 H CA -0.431 55.687 56.048 0.116 0.000 1.181 171 H CB 1.867 31.687 29.762 0.097 0.000 1.743 171 H HN 0.748 nan 8.280 nan 0.000 0.547 172 Y N 1.866 122.270 120.300 0.173 0.000 2.363 172 Y HA 0.382 4.932 4.550 -0.000 0.000 0.325 172 Y C -0.862 175.173 175.900 0.224 0.000 0.984 172 Y CA -1.037 57.159 58.100 0.161 0.000 1.248 172 Y CB 0.504 39.027 38.460 0.104 0.000 1.116 172 Y HN 0.488 nan 8.280 nan 0.000 0.470 173 R N 3.957 124.483 120.500 0.044 0.000 2.490 173 R HA 0.498 4.838 4.340 0.000 0.000 0.278 173 R C -1.006 175.193 176.300 -0.168 0.000 1.069 173 R CA -0.259 55.826 56.100 -0.025 0.000 1.080 173 R CB 1.223 31.533 30.300 0.016 0.000 1.030 173 R HN 0.778 nan 8.270 nan 0.000 0.491 174 C N 2.082 121.308 119.300 -0.123 0.000 2.782 174 C HA 0.357 4.817 4.460 0.000 0.000 0.328 174 C C -1.515 173.393 174.990 -0.136 0.000 1.145 174 C CA -0.691 58.170 59.018 -0.261 0.000 1.358 174 C CB 1.492 28.977 27.740 -0.425 0.000 1.841 174 C HN 0.699 nan 8.230 nan 0.000 0.477 175 D N 4.204 124.556 120.400 -0.080 0.000 2.303 175 D HA 0.481 5.121 4.640 0.000 0.000 0.236 175 D C -0.685 175.709 176.300 0.157 0.000 1.068 175 D CA 0.027 54.023 54.000 -0.006 0.000 0.830 175 D CB 0.947 41.735 40.800 -0.020 0.000 1.109 175 D HN 0.325 nan 8.370 nan 0.000 0.496 176 F N 1.887 121.725 119.950 -0.186 0.000 2.404 176 F HA 0.425 4.953 4.527 0.001 0.000 0.339 176 F C 0.900 176.609 175.800 -0.152 0.000 1.105 176 F CA -0.648 57.231 58.000 -0.202 0.000 1.087 176 F CB 0.967 39.812 39.000 -0.259 0.000 1.143 176 F HN -0.088 nan 8.300 nan 0.000 0.491 177 R N 2.183 122.676 120.500 -0.012 0.000 2.467 177 R HA 0.381 4.721 4.340 0.000 0.000 0.299 177 R C -0.977 175.233 176.300 -0.150 0.000 1.120 177 R CA -0.421 55.647 56.100 -0.052 0.000 0.940 177 R CB 1.546 31.820 30.300 -0.042 0.000 1.161 177 R HN 0.550 nan 8.270 nan 0.000 0.506 178 T N 1.165 115.589 114.554 -0.215 0.000 2.855 178 T HA 0.479 4.829 4.350 0.000 0.000 0.281 178 T C -0.058 174.375 174.700 -0.445 0.000 1.007 178 T CA -0.335 61.525 62.100 -0.400 0.000 1.009 178 T CB 1.925 70.381 68.868 -0.686 0.000 0.983 178 T HN 0.217 nan 8.240 nan 0.000 0.455 179 T N 3.001 117.317 114.554 -0.397 0.000 2.809 179 T HA 0.469 4.820 4.350 0.000 0.000 0.284 179 T C -1.192 173.383 174.700 -0.208 0.000 0.992 179 T CA -0.487 61.453 62.100 -0.267 0.000 0.957 179 T CB 0.249 69.044 68.868 -0.121 0.000 0.942 179 T HN 0.397 nan 8.240 nan 0.000 0.439 180 Y N 2.169 122.522 120.300 0.089 0.000 2.330 180 Y HA 0.509 5.059 4.550 0.001 0.000 0.336 180 Y C 0.744 176.792 175.900 0.246 0.000 1.036 180 Y CA -0.931 57.343 58.100 0.291 0.000 1.125 180 Y CB 1.195 39.828 38.460 0.289 0.000 1.194 180 Y HN 0.329 nan 8.280 nan 0.000 0.469 181 K N 2.641 123.342 120.400 0.503 0.000 2.572 181 K HA 0.656 4.976 4.320 0.000 0.000 0.244 181 K C -0.723 176.065 176.600 0.313 0.000 0.965 181 K CA -0.697 55.796 56.287 0.343 0.000 0.943 181 K CB 1.651 34.261 32.500 0.182 0.000 1.154 181 K HN 0.755 nan 8.250 nan 0.000 0.447 182 A N 2.549 125.494 122.820 0.208 0.000 2.462 182 A HA 0.066 4.386 4.320 0.000 0.000 0.243 182 A C 0.574 178.137 177.584 -0.034 0.000 1.076 182 A CA 0.014 52.008 52.037 -0.071 0.000 0.773 182 A CB 0.241 18.943 19.000 -0.496 0.000 1.010 182 A HN 0.788 nan 8.150 nan 0.000 0.493 183 K N 0.497 120.860 120.400 -0.062 0.000 2.525 183 K HA -0.007 4.314 4.320 0.000 0.000 0.192 183 K C 0.364 176.923 176.600 -0.068 0.000 1.029 183 K CA 1.043 57.298 56.287 -0.053 0.000 1.029 183 K CB -0.132 32.331 32.500 -0.062 0.000 0.814 183 K HN 0.783 nan 8.250 nan 0.000 0.503 184 K N -1.392 118.946 120.400 -0.103 0.000 2.533 184 K HA 0.306 4.626 4.320 0.000 0.000 0.272 184 K C -0.769 175.761 176.600 -0.116 0.000 0.985 184 K CA -0.962 55.269 56.287 -0.093 0.000 0.876 184 K CB 1.610 34.056 32.500 -0.092 0.000 1.452 184 K HN -0.318 nan 8.250 nan 0.000 0.439 185 V N 2.150 122.013 119.914 -0.084 0.000 2.485 185 V HA 0.175 4.295 4.120 0.000 0.000 0.287 185 V C 0.273 176.297 176.094 -0.117 0.000 1.022 185 V CA -0.145 62.106 62.300 -0.081 0.000 1.067 185 V CB 0.298 32.092 31.823 -0.049 0.000 0.967 185 V HN 0.591 nan 8.190 nan 0.000 0.479 186 V N 2.488 122.310 119.914 -0.153 0.000 3.141 186 V HA 0.602 4.722 4.120 0.000 0.000 0.312 186 V C -0.360 175.669 176.094 -0.109 0.000 1.157 186 V CA -1.136 61.051 62.300 -0.188 0.000 1.041 186 V CB 1.814 33.406 31.823 -0.385 0.000 1.071 186 V HN 0.784 nan 8.190 nan 0.000 0.441 187 Q N 1.012 120.756 119.800 -0.093 0.000 2.332 187 Q HA 0.463 4.803 4.340 0.000 0.000 0.263 187 Q C -1.104 174.898 176.000 0.003 0.000 0.979 187 Q CA -0.326 55.452 55.803 -0.042 0.000 0.885 187 Q CB 0.937 29.647 28.738 -0.047 0.000 1.218 187 Q HN 0.759 nan 8.270 nan 0.000 0.405 188 L N 6.780 128.020 121.223 0.029 0.000 2.312 188 L HA 0.504 4.844 4.340 0.000 0.000 0.281 188 L C -1.838 175.040 176.870 0.014 0.000 1.070 188 L CA -2.061 52.809 54.840 0.051 0.000 0.805 188 L CB 0.975 43.053 42.059 0.030 0.000 1.174 188 L HN 0.666 nan 8.230 nan 0.000 0.434 189 P HA 0.218 nan 4.420 nan 0.000 0.278 189 P C -1.204 176.134 177.300 0.062 0.000 1.258 189 P CA -0.594 62.514 63.100 0.013 0.000 0.811 189 P CB 1.288 32.997 31.700 0.016 0.000 1.063 190 D N -0.447 120.005 120.400 0.087 0.000 2.423 190 D HA 0.111 4.751 4.640 0.000 0.000 0.255 190 D C -0.101 176.323 176.300 0.206 0.000 1.174 190 D CA -0.105 53.970 54.000 0.124 0.000 1.008 190 D CB 0.134 40.997 40.800 0.105 0.000 1.101 190 D HN 0.346 nan 8.370 nan 0.000 0.516 191 Y N 1.811 122.135 120.300 0.039 0.000 2.810 191 Y HA -0.035 4.515 4.550 0.000 0.000 0.332 191 Y C 0.812 176.649 175.900 -0.106 0.000 1.243 191 Y CA 0.972 59.035 58.100 -0.061 0.000 1.537 191 Y CB 0.009 38.407 38.460 -0.104 0.000 1.265 191 Y HN 0.355 nan 8.280 nan 0.000 0.572 192 H N 3.205 121.885 119.070 -0.650 0.000 2.950 192 H HA 0.484 5.040 4.556 0.000 0.000 0.272 192 H C -1.963 172.687 175.328 -1.131 0.000 1.495 192 H CA -1.234 54.422 56.048 -0.654 0.000 1.183 192 H CB 0.779 30.411 29.762 -0.217 0.000 1.867 192 H HN 0.478 nan 8.280 nan 0.000 0.597 193 F N -0.681 119.074 119.950 -0.326 0.000 2.603 193 F HA 0.593 5.120 4.527 0.000 0.000 0.317 193 F C -0.510 175.014 175.800 -0.460 0.000 1.066 193 F CA -1.051 56.650 58.000 -0.499 0.000 0.941 193 F CB 2.427 41.022 39.000 -0.675 0.000 1.291 193 F HN 0.294 nan 8.300 nan 0.000 0.472 194 V N 1.628 121.441 119.914 -0.168 0.000 2.447 194 V HA 0.313 4.433 4.120 0.000 0.000 0.292 194 V C -1.119 174.836 176.094 -0.231 0.000 1.021 194 V CA -0.831 61.313 62.300 -0.260 0.000 0.850 194 V CB 1.553 33.174 31.823 -0.337 0.000 1.005 194 V HN 0.606 nan 8.190 nan 0.000 0.426 195 D N 3.448 123.753 120.400 -0.158 0.000 2.302 195 D HA 0.451 5.091 4.640 0.000 0.000 0.248 195 D C -0.215 175.922 176.300 -0.272 0.000 1.094 195 D CA 0.128 54.075 54.000 -0.089 0.000 0.897 195 D CB 0.795 41.582 40.800 -0.021 0.000 1.200 195 D HN 0.525 nan 8.370 nan 0.000 0.429 196 H N 1.070 120.099 119.070 -0.067 0.000 2.865 196 H HA 0.547 5.103 4.556 0.000 0.000 0.372 196 H C -0.408 174.902 175.328 -0.030 0.000 1.173 196 H CA -0.704 55.301 56.048 -0.071 0.000 1.147 196 H CB 2.638 32.352 29.762 -0.080 0.000 1.805 196 H HN 0.243 nan 8.280 nan 0.000 0.553 197 R N 2.307 122.901 120.500 0.158 0.000 2.772 197 R HA 0.295 4.635 4.340 0.000 0.000 0.288 197 R C -1.786 174.629 176.300 0.191 0.000 1.365 197 R CA -0.310 55.891 56.100 0.168 0.000 1.023 197 R CB 1.075 31.485 30.300 0.184 0.000 1.261 197 R HN 0.628 nan 8.270 nan 0.000 0.422 198 I N 2.981 123.668 120.570 0.195 0.000 2.460 198 I HA 0.458 4.628 4.170 0.000 0.000 0.298 198 I C -0.979 175.320 176.117 0.303 0.000 0.989 198 I CA -0.391 61.042 61.300 0.221 0.000 1.173 198 I CB 1.497 39.605 38.000 0.180 0.000 1.338 198 I HN 0.694 nan 8.210 nan 0.000 0.456 199 E N 6.867 127.263 120.200 0.326 0.000 2.366 199 E HA 0.411 4.762 4.350 0.000 0.000 0.278 199 E C -1.297 175.481 176.600 0.298 0.000 0.923 199 E CA -0.722 55.866 56.400 0.313 0.000 0.761 199 E CB 2.738 32.609 29.700 0.286 0.000 1.231 199 E HN 0.478 nan 8.360 nan 0.000 0.443 200 I N 2.524 123.257 120.570 0.273 0.000 2.301 200 I HA 0.045 4.215 4.170 0.000 0.000 0.292 200 I C 1.355 177.580 176.117 0.180 0.000 1.046 200 I CA 0.053 61.499 61.300 0.243 0.000 1.282 200 I CB 0.851 39.013 38.000 0.271 0.000 1.409 200 I HN 0.728 nan 8.210 nan 0.000 0.484 201 T N 0.665 115.298 114.554 0.131 0.000 3.067 201 T HA 0.066 4.416 4.350 0.000 0.000 0.257 201 T C 0.633 175.333 174.700 -0.000 0.000 1.105 201 T CA -0.074 62.062 62.100 0.059 0.000 1.104 201 T CB 0.240 69.127 68.868 0.031 0.000 0.925 201 T HN 0.486 nan 8.240 nan 0.000 0.498 202 S N 0.512 116.208 115.700 -0.007 0.000 2.565 202 S HA 0.540 5.010 4.470 0.000 0.000 0.274 202 S C -1.977 172.551 174.600 -0.120 0.000 1.144 202 S CA -0.837 57.292 58.200 -0.118 0.000 0.849 202 S CB 1.193 64.323 63.200 -0.115 0.000 1.103 202 S HN 0.926 nan 8.310 nan 0.000 0.455 203 H N 0.086 119.003 119.070 -0.255 0.000 3.060 203 H HA 0.613 5.169 4.556 0.000 0.000 0.330 203 H C -1.469 173.615 175.328 -0.408 0.000 1.305 203 H CA -0.805 54.998 56.048 -0.409 0.000 1.209 203 H CB 0.131 29.480 29.762 -0.689 0.000 1.913 203 H HN 0.521 nan 8.280 nan 0.000 0.534 204 D N 0.587 120.846 120.400 -0.236 0.000 2.423 204 D HA 0.139 4.780 4.640 0.000 0.000 0.255 204 D C 1.236 177.454 176.300 -0.136 0.000 1.174 204 D CA -0.842 53.043 54.000 -0.192 0.000 1.008 204 D CB 1.116 41.836 40.800 -0.132 0.000 1.101 204 D HN 0.716 nan 8.370 nan 0.000 0.516 205 K N -0.776 119.568 120.400 -0.095 0.000 2.052 205 K HA -0.211 4.109 4.320 0.000 0.000 0.215 205 K C 0.310 176.919 176.600 0.015 0.000 1.053 205 K CA 1.928 58.194 56.287 -0.035 0.000 0.934 205 K CB -0.092 32.395 32.500 -0.023 0.000 0.717 205 K HN 0.420 nan 8.250 nan 0.000 0.450 206 D N -0.933 119.480 120.400 0.021 0.000 2.388 206 D HA 0.022 4.662 4.640 0.000 0.000 0.221 206 D C -0.588 175.829 176.300 0.195 0.000 1.133 206 D CA -0.040 54.026 54.000 0.109 0.000 0.831 206 D CB 0.233 41.054 40.800 0.036 0.000 0.962 206 D HN 0.231 nan 8.370 nan 0.000 0.502 207 Y N 0.175 120.401 120.300 -0.123 0.000 3.589 207 Y HA -0.270 4.280 4.550 0.000 0.000 0.218 207 Y C 1.333 177.110 175.900 -0.206 0.000 1.234 207 Y CA -0.051 57.894 58.100 -0.259 0.000 1.576 207 Y CB -2.644 35.600 38.460 -0.359 0.000 1.487 207 Y HN 0.143 nan 8.280 nan 0.000 0.616 208 N N 0.341 119.029 118.700 -0.022 0.000 2.416 208 N HA -0.032 4.708 4.740 0.000 0.000 0.177 208 N C 0.252 175.740 175.510 -0.037 0.000 1.036 208 N CA 0.982 54.035 53.050 0.006 0.000 0.901 208 N CB 0.245 38.736 38.487 0.007 0.000 0.976 208 N HN 0.254 nan 8.380 nan 0.000 0.444 209 K N 1.035 121.370 120.400 -0.108 0.000 2.463 209 K HA 0.467 4.787 4.320 0.000 0.000 0.255 209 K C -0.941 175.535 176.600 -0.206 0.000 0.942 209 K CA -0.523 55.689 56.287 -0.124 0.000 0.814 209 K CB 2.898 35.340 32.500 -0.097 0.000 1.122 209 K HN -0.310 nan 8.250 nan 0.000 0.425 210 V N 2.156 121.937 119.914 -0.222 0.000 2.760 210 V HA 0.390 4.511 4.120 0.000 0.000 0.309 210 V C -0.500 175.526 176.094 -0.114 0.000 1.077 210 V CA -0.998 61.153 62.300 -0.248 0.000 0.910 210 V CB 2.561 34.041 31.823 -0.572 0.000 1.008 210 V HN 0.601 nan 8.190 nan 0.000 0.424 211 K N 3.347 123.715 120.400 -0.053 0.000 2.206 211 K HA 0.750 5.070 4.320 0.000 0.000 0.264 211 K C -1.675 174.970 176.600 0.074 0.000 0.967 211 K CA -0.603 55.684 56.287 -0.000 0.000 0.844 211 K CB 1.662 34.155 32.500 -0.011 0.000 1.099 211 K HN 0.496 nan 8.250 nan 0.000 0.441 212 L N 4.631 125.921 121.223 0.110 0.000 2.354 212 L HA 0.523 4.863 4.340 0.000 0.000 0.269 212 L C -1.760 175.245 176.870 0.225 0.000 1.005 212 L CA -0.660 54.294 54.840 0.191 0.000 0.819 212 L CB 1.548 43.739 42.059 0.219 0.000 1.311 212 L HN 0.687 nan 8.230 nan 0.000 0.423 213 Y N 2.892 123.257 120.300 0.109 0.000 2.492 213 Y HA 0.652 5.202 4.550 0.000 0.000 0.346 213 Y C -1.246 174.728 175.900 0.123 0.000 0.997 213 Y CA -0.522 57.630 58.100 0.086 0.000 1.025 213 Y CB 1.576 40.079 38.460 0.072 0.000 1.263 213 Y HN 0.721 nan 8.280 nan 0.000 0.454 214 E N 4.582 124.431 120.200 -0.586 0.000 2.308 214 E HA 0.221 4.571 4.350 0.000 0.000 0.275 214 E C -2.125 174.187 176.600 -0.479 0.000 0.890 214 E CA -0.744 55.449 56.400 -0.344 0.000 0.754 214 E CB 1.645 31.306 29.700 -0.065 0.000 1.207 214 E HN 0.937 nan 8.360 nan 0.000 0.426 215 H N 2.057 120.948 119.070 -0.299 0.000 2.529 215 H HA 0.763 5.319 4.556 0.000 0.000 0.348 215 H C -1.748 173.556 175.328 -0.040 0.000 1.079 215 H CA -0.615 55.341 56.048 -0.153 0.000 1.198 215 H CB 1.657 31.420 29.762 0.002 0.000 1.521 215 H HN 0.529 nan 8.280 nan 0.000 0.514 216 A N 5.049 127.838 122.820 -0.051 0.000 2.520 216 A HA 0.494 4.814 4.320 0.000 0.000 0.298 216 A C -1.530 175.921 177.584 -0.222 0.000 1.051 216 A CA -0.848 51.043 52.037 -0.243 0.000 0.690 216 A CB 2.010 20.870 19.000 -0.233 0.000 1.281 216 A HN 0.696 nan 8.150 nan 0.000 0.402 217 K N 1.540 121.768 120.400 -0.286 0.000 2.501 217 K HA 0.714 5.034 4.320 0.000 0.000 0.252 217 K C -0.626 175.857 176.600 -0.196 0.000 0.934 217 K CA -0.401 55.776 56.287 -0.183 0.000 0.797 217 K CB 2.079 34.504 32.500 -0.125 0.000 1.270 217 K HN 1.156 nan 8.250 nan 0.000 0.431 218 A N 2.582 125.215 122.820 -0.312 0.000 2.279 218 A HA 0.676 4.996 4.320 0.000 0.000 0.303 218 A C -0.941 176.598 177.584 -0.075 0.000 1.108 218 A CA -0.100 51.706 52.037 -0.385 0.000 0.830 218 A CB 0.153 18.496 19.000 -1.095 0.000 1.106 218 A HN 1.009 nan 8.150 nan 0.000 0.493 219 H N -2.789 116.277 119.070 -0.007 0.000 2.932 219 H HA 0.576 5.132 4.556 0.000 0.000 0.307 219 H C -0.556 174.934 175.328 0.270 0.000 1.391 219 H CA -0.114 55.981 56.048 0.078 0.000 1.130 219 H CB 0.745 30.527 29.762 0.032 0.000 1.836 219 H HN 0.169 nan 8.280 nan 0.000 0.522 220 S N 0.318 116.248 115.700 0.384 0.000 2.583 220 S HA 0.526 4.996 4.470 0.000 0.000 0.239 220 S C 0.706 175.619 174.600 0.521 0.000 0.966 220 S CA 0.099 58.552 58.200 0.421 0.000 0.973 220 S CB -0.312 63.039 63.200 0.252 0.000 0.794 220 S HN 1.157 nan 8.310 nan 0.000 0.463 221 G N 1.509 110.640 108.800 0.552 0.000 2.757 221 G HA2 -0.148 3.812 3.960 0.000 0.000 0.638 221 G HA3 -0.148 3.812 3.960 0.000 0.000 0.638 221 G C -0.735 174.196 174.900 0.051 0.000 1.344 221 G CA -0.893 44.268 45.100 0.101 0.000 0.855 221 G HN 0.388 nan 8.290 nan 0.000 0.537 222 L N 1.565 122.754 121.223 -0.057 0.000 2.499 222 L HA 0.535 4.875 4.340 0.000 0.000 0.273 222 L C -1.142 175.728 176.870 0.001 0.000 1.195 222 L CA -0.639 54.172 54.840 -0.049 0.000 0.882 222 L CB -0.086 41.934 42.059 -0.066 0.000 1.133 222 L HN 0.572 nan 8.230 nan 0.000 0.483 223 P HA 0.170 nan 4.420 nan 0.000 0.272 223 P C -0.071 177.235 177.300 0.010 0.000 1.223 223 P CA -0.342 62.769 63.100 0.017 0.000 0.784 223 P CB 0.451 32.157 31.700 0.009 0.000 0.923 224 R N 1.934 122.444 120.500 0.017 0.000 2.148 224 R HA 0.025 4.365 4.340 0.000 0.000 0.227 224 R C 0.093 176.395 176.300 0.004 0.000 1.103 224 R CA 0.802 56.909 56.100 0.011 0.000 0.983 224 R CB -0.491 29.817 30.300 0.014 0.000 0.874 224 R HN 0.338 nan 8.270 nan 0.000 0.451 225 L N 1.994 123.220 121.223 0.005 0.000 2.292 225 L HA 0.450 4.790 4.340 0.000 0.000 0.284 225 L C 0.399 177.268 176.870 -0.002 0.000 1.065 225 L CA -0.890 53.951 54.840 0.002 0.000 0.806 225 L CB 1.514 43.575 42.059 0.004 0.000 1.175 225 L HN 0.177 nan 8.230 nan 0.000 0.431 226 A N 3.786 126.603 122.820 -0.005 0.000 2.296 226 A HA 0.492 4.812 4.320 0.000 0.000 0.264 226 A C 0.165 177.745 177.584 -0.006 0.000 1.097 226 A CA -0.230 51.802 52.037 -0.008 0.000 0.811 226 A CB 0.334 19.329 19.000 -0.008 0.000 1.072 226 A HN 0.845 nan 8.150 nan 0.000 0.495 227 K N 0.000 120.395 120.400 -0.008 0.000 2.780 227 K HA 0.000 4.320 4.320 0.000 0.000 0.191 227 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 227 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543