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 2h5o_1_B DATA FIRST_RESID 6 DATA SEQUENCE AIIKEFMRFK VRMEGSVNGH EFEIEGEGEG RPYEGFQTAK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKAYVKH PADIPDYFKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKLR GTNFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEIKMRL KLKDGGHYTS EVKTTYKAKK PVQLPGAYIV GIKLDITSHN DATA SEQUENCE EDYTIVEQYE RAEGRHS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.614 177.584 0.050 0.000 1.274 6 A CA 0.000 52.059 52.037 0.038 0.000 0.836 6 A CB 0.000 19.019 19.000 0.032 0.000 0.831 7 I N 1.531 122.140 120.570 0.065 0.000 2.179 7 I HA 0.015 4.179 4.170 -0.011 0.000 0.242 7 I C 0.847 176.976 176.117 0.019 0.000 1.088 7 I CA 1.544 62.872 61.300 0.047 0.000 1.357 7 I CB -0.895 37.153 38.000 0.079 0.000 1.051 7 I HN 0.318 nan 8.210 nan 0.000 0.409 8 I N 2.089 122.705 120.570 0.077 0.000 2.312 8 I HA 0.126 4.289 4.170 -0.011 0.000 0.290 8 I C 0.381 176.603 176.117 0.174 0.000 1.008 8 I CA -0.586 60.743 61.300 0.049 0.000 1.226 8 I CB 0.761 38.793 38.000 0.054 0.000 1.371 8 I HN -0.072 nan 8.210 nan 0.000 0.468 9 K N 5.155 125.599 120.400 0.074 0.000 2.102 9 K HA 0.224 4.537 4.320 -0.011 0.000 0.244 9 K C 0.787 177.525 176.600 0.230 0.000 1.021 9 K CA -0.357 56.007 56.287 0.129 0.000 0.913 9 K CB 0.815 33.353 32.500 0.062 0.000 1.062 9 K HN 0.500 nan 8.250 nan 0.000 0.485 10 E N 0.012 120.348 120.200 0.227 0.000 2.274 10 E HA -0.089 4.255 4.350 -0.011 0.000 0.194 10 E C -0.181 176.579 176.600 0.266 0.000 0.996 10 E CA 0.702 57.270 56.400 0.280 0.000 0.840 10 E CB 0.057 29.864 29.700 0.177 0.000 0.772 10 E HN 0.293 nan 8.360 nan 0.000 0.491 11 F N 0.960 120.959 119.950 0.083 0.000 2.493 11 F HA 0.415 4.935 4.527 -0.012 0.000 0.329 11 F C -1.001 174.835 175.800 0.060 0.000 1.126 11 F CA -0.913 57.133 58.000 0.076 0.000 0.937 11 F CB 1.066 40.106 39.000 0.066 0.000 1.146 11 F HN -0.309 nan 8.300 nan 0.000 0.442 12 M N 6.158 125.397 119.600 -0.601 0.000 2.446 12 M HA 0.457 4.930 4.480 -0.011 0.000 0.294 12 M C -0.739 175.310 176.300 -0.417 0.000 1.158 12 M CA -0.494 54.545 55.300 -0.436 0.000 0.899 12 M CB 2.845 35.289 32.600 -0.259 0.000 1.687 12 M HN 0.645 nan 8.290 nan 0.000 0.455 13 R N 1.479 121.796 120.500 -0.305 0.000 2.674 13 R HA 0.875 5.208 4.340 -0.011 0.000 0.266 13 R C -0.953 175.399 176.300 0.086 0.000 1.016 13 R CA -0.483 55.530 56.100 -0.145 0.000 1.062 13 R CB 1.628 31.845 30.300 -0.138 0.000 1.142 13 R HN 0.623 nan 8.270 nan 0.000 0.517 14 F N -1.858 118.082 119.950 -0.018 0.000 2.643 14 F HA 0.631 5.154 4.527 -0.007 0.000 0.314 14 F C -1.299 174.458 175.800 -0.072 0.000 1.096 14 F CA -1.304 56.648 58.000 -0.080 0.000 0.953 14 F CB 1.462 40.370 39.000 -0.153 0.000 1.345 14 F HN 0.152 nan 8.300 nan 0.000 0.468 15 K N 1.609 122.128 120.400 0.198 0.000 2.371 15 K HA 0.775 5.088 4.320 -0.011 0.000 0.251 15 K C -1.830 174.951 176.600 0.303 0.000 0.934 15 K CA -1.244 55.150 56.287 0.178 0.000 0.798 15 K CB 2.891 35.440 32.500 0.081 0.000 1.204 15 K HN 0.665 nan 8.250 nan 0.000 0.427 16 V N 1.233 121.363 119.914 0.361 0.000 2.925 16 V HA 0.614 4.727 4.120 -0.011 0.000 0.311 16 V C -1.635 174.654 176.094 0.325 0.000 1.104 16 V CA -0.509 62.051 62.300 0.434 0.000 0.954 16 V CB 2.215 34.456 31.823 0.697 0.000 1.022 16 V HN 0.656 nan 8.190 nan 0.000 0.427 17 R N 5.423 126.098 120.500 0.291 0.000 2.575 17 R HA 0.681 5.014 4.340 -0.011 0.000 0.293 17 R C -0.659 175.785 176.300 0.239 0.000 0.983 17 R CA -0.495 55.749 56.100 0.240 0.000 0.887 17 R CB 1.903 32.290 30.300 0.146 0.000 1.184 17 R HN 0.959 nan 8.270 nan 0.000 0.445 18 M N 1.467 121.232 119.600 0.276 0.000 2.321 18 M HA 0.522 4.995 4.480 -0.011 0.000 0.315 18 M C -1.044 175.292 176.300 0.059 0.000 1.052 18 M CA -0.344 55.064 55.300 0.179 0.000 0.936 18 M CB 1.857 34.646 32.600 0.315 0.000 1.639 18 M HN 0.689 nan 8.290 nan 0.000 0.433 19 E N 2.807 122.964 120.200 -0.071 0.000 2.158 19 E HA 0.715 5.059 4.350 -0.011 0.000 0.271 19 E C -0.576 175.812 176.600 -0.353 0.000 0.911 19 E CA -0.696 55.587 56.400 -0.195 0.000 0.767 19 E CB 2.194 31.817 29.700 -0.129 0.000 1.120 19 E HN 0.868 nan 8.360 nan 0.000 0.405 20 G N 0.641 108.995 108.800 -0.742 0.000 2.708 20 G HA2 0.550 4.504 3.960 -0.011 0.000 0.289 20 G HA3 0.550 4.504 3.960 -0.011 0.000 0.289 20 G C -1.356 173.132 174.900 -0.687 0.000 1.416 20 G CA -0.561 44.058 45.100 -0.802 0.000 0.829 20 G HN 0.319 nan 8.290 nan 0.000 0.480 21 S N -1.121 114.472 115.700 -0.179 0.000 2.572 21 S HA 0.610 5.073 4.470 -0.011 0.000 0.274 21 S C -1.409 173.295 174.600 0.172 0.000 1.150 21 S CA -0.466 57.784 58.200 0.083 0.000 0.944 21 S CB 1.644 64.851 63.200 0.011 0.000 1.071 21 S HN 0.861 nan 8.310 nan 0.000 0.479 22 V N 5.283 125.318 119.914 0.201 0.000 2.443 22 V HA 0.479 4.592 4.120 -0.011 0.000 0.293 22 V C -0.170 175.945 176.094 0.034 0.000 1.021 22 V CA -0.814 61.443 62.300 -0.072 0.000 0.848 22 V CB 1.227 32.549 31.823 -0.835 0.000 0.998 22 V HN 1.042 nan 8.190 nan 0.000 0.424 23 N N 4.026 122.775 118.700 0.082 0.000 2.710 23 N HA -0.222 4.511 4.740 -0.011 0.000 0.249 23 N C 1.217 176.799 175.510 0.120 0.000 1.059 23 N CA 1.856 54.969 53.050 0.105 0.000 0.720 23 N CB -0.998 37.556 38.487 0.112 0.000 0.983 23 N HN 1.492 nan 8.380 nan 0.000 0.544 24 G N -1.541 107.328 108.800 0.115 0.000 2.205 24 G HA2 -0.377 3.576 3.960 -0.011 0.000 0.261 24 G HA3 -0.377 3.576 3.960 -0.011 0.000 0.261 24 G C -0.142 174.851 174.900 0.155 0.000 0.980 24 G CA 0.527 45.692 45.100 0.108 0.000 0.632 24 G HN 0.795 nan 8.290 nan 0.000 0.533 25 H N 2.042 121.205 119.070 0.156 0.000 2.800 25 H HA 0.419 4.968 4.556 -0.012 0.000 0.291 25 H C -0.045 175.481 175.328 0.330 0.000 1.076 25 H CA 0.113 56.300 56.048 0.233 0.000 1.452 25 H CB 0.398 30.340 29.762 0.301 0.000 1.461 25 H HN 0.509 nan 8.280 nan 0.000 0.488 26 E N 5.433 125.600 120.200 -0.057 0.000 2.301 26 E HA 0.275 4.618 4.350 -0.011 0.000 0.275 26 E C -0.654 176.044 176.600 0.162 0.000 1.030 26 E CA -0.436 55.977 56.400 0.021 0.000 0.852 26 E CB 1.339 31.000 29.700 -0.065 0.000 1.060 26 E HN 0.479 nan 8.360 nan 0.000 0.401 27 F N -1.150 118.862 119.950 0.103 0.000 2.741 27 F HA 0.555 5.074 4.527 -0.012 0.000 0.313 27 F C -1.030 174.855 175.800 0.141 0.000 1.153 27 F CA -1.086 57.008 58.000 0.156 0.000 0.931 27 F CB 1.400 40.574 39.000 0.290 0.000 1.335 27 F HN 0.193 nan 8.300 nan 0.000 0.460 28 E N 1.445 121.801 120.200 0.261 0.000 2.340 28 E HA 0.699 5.042 4.350 -0.011 0.000 0.273 28 E C -1.560 175.256 176.600 0.360 0.000 0.891 28 E CA -0.873 55.641 56.400 0.189 0.000 0.757 28 E CB 3.455 33.219 29.700 0.107 0.000 1.231 28 E HN 0.603 nan 8.360 nan 0.000 0.439 29 I N 1.601 122.386 120.570 0.359 0.000 2.608 29 I HA 0.300 4.463 4.170 -0.011 0.000 0.295 29 I C -0.606 175.674 176.117 0.272 0.000 1.049 29 I CA -0.509 61.012 61.300 0.368 0.000 1.063 29 I CB 2.122 40.439 38.000 0.528 0.000 1.248 29 I HN 0.378 nan 8.210 nan 0.000 0.424 30 E N 3.050 123.367 120.200 0.195 0.000 2.266 30 E HA 0.775 5.118 4.350 -0.011 0.000 0.268 30 E C -0.576 176.089 176.600 0.108 0.000 0.879 30 E CA -0.798 55.695 56.400 0.156 0.000 0.762 30 E CB 2.823 32.592 29.700 0.115 0.000 1.199 30 E HN 0.768 nan 8.360 nan 0.000 0.422 31 G N 1.325 110.193 108.800 0.113 0.000 2.645 31 G HA2 0.547 4.500 3.960 -0.011 0.000 0.292 31 G HA3 0.547 4.500 3.960 -0.011 0.000 0.292 31 G C -1.362 173.565 174.900 0.044 0.000 1.415 31 G CA -0.586 44.548 45.100 0.056 0.000 0.785 31 G HN 0.422 nan 8.290 nan 0.000 0.483 32 E N -1.465 118.692 120.200 -0.073 0.000 2.383 32 E HA 0.647 4.990 4.350 -0.011 0.000 0.275 32 E C -0.440 175.836 176.600 -0.539 0.000 0.918 32 E CA -0.964 55.295 56.400 -0.234 0.000 0.764 32 E CB 2.761 32.370 29.700 -0.151 0.000 1.252 32 E HN 0.864 nan 8.360 nan 0.000 0.449 33 G N 0.771 108.904 108.800 -1.112 0.000 2.687 33 G HA2 0.648 4.602 3.960 -0.011 0.000 0.291 33 G HA3 0.648 4.602 3.960 -0.011 0.000 0.291 33 G C -1.570 172.863 174.900 -0.779 0.000 1.420 33 G CA -0.659 43.709 45.100 -1.220 0.000 0.796 33 G HN 0.589 nan 8.290 nan 0.000 0.485 34 E N -1.710 118.258 120.200 -0.386 0.000 2.416 34 E HA 0.718 5.062 4.350 -0.011 0.000 0.280 34 E C -0.351 176.184 176.600 -0.110 0.000 1.055 34 E CA -0.725 55.554 56.400 -0.201 0.000 0.825 34 E CB 1.756 31.421 29.700 -0.057 0.000 1.312 34 E HN 1.703 nan 8.360 nan 0.000 0.452 35 G N 0.467 109.216 108.800 -0.084 0.000 2.325 35 G HA2 0.350 4.303 3.960 -0.011 0.000 0.295 35 G HA3 0.350 4.303 3.960 -0.011 0.000 0.295 35 G C -1.577 173.372 174.900 0.083 0.000 1.274 35 G CA -1.085 44.022 45.100 0.011 0.000 0.857 35 G HN 0.360 nan 8.290 nan 0.000 0.499 36 R N 0.959 121.366 120.500 -0.155 0.000 2.363 36 R HA 0.319 4.652 4.340 -0.011 0.000 0.297 36 R C -2.038 174.221 176.300 -0.069 0.000 1.208 36 R CA -1.581 54.431 56.100 -0.148 0.000 1.121 36 R CB 2.391 32.432 30.300 -0.432 0.000 1.124 36 R HN 0.180 nan 8.270 nan 0.000 0.561 37 P HA -0.148 nan 4.420 nan 0.000 0.218 37 P C 0.348 177.481 177.300 -0.279 0.000 1.148 37 P CA 1.349 64.250 63.100 -0.331 0.000 0.822 37 P CB 0.155 31.467 31.700 -0.646 0.000 0.784 38 Y N -0.747 119.555 120.300 0.003 0.000 2.523 38 Y HA 0.072 4.615 4.550 -0.012 0.000 0.279 38 Y C 2.036 177.972 175.900 0.061 0.000 1.139 38 Y CA 0.551 58.678 58.100 0.044 0.000 1.296 38 Y CB -0.449 38.037 38.460 0.044 0.000 1.045 38 Y HN 0.044 nan 8.280 nan 0.000 0.538 39 E N -0.604 119.689 120.200 0.155 0.000 2.400 39 E HA 0.143 4.487 4.350 -0.011 0.000 0.195 39 E C 1.254 177.969 176.600 0.190 0.000 1.012 39 E CA 0.456 56.962 56.400 0.177 0.000 0.875 39 E CB 0.247 30.078 29.700 0.218 0.000 0.859 39 E HN 0.421 nan 8.360 nan 0.000 0.498 40 G N 1.957 110.814 108.800 0.095 0.000 2.248 40 G HA2 -0.257 3.697 3.960 -0.011 0.000 0.263 40 G HA3 -0.257 3.697 3.960 -0.011 0.000 0.263 40 G C -0.253 174.762 174.900 0.191 0.000 1.082 40 G CA 0.588 45.759 45.100 0.119 0.000 0.863 40 G HN 0.287 nan 8.290 nan 0.000 0.495 41 F N -1.889 118.107 119.950 0.075 0.000 2.626 41 F HA 0.901 5.420 4.527 -0.013 0.000 0.311 41 F C -0.555 175.189 175.800 -0.094 0.000 1.088 41 F CA -0.922 57.023 58.000 -0.092 0.000 0.949 41 F CB 1.388 40.350 39.000 -0.062 0.000 1.322 41 F HN 0.559 nan 8.300 nan 0.000 0.461 42 Q N 0.382 120.130 119.800 -0.088 0.000 2.578 42 Q HA 0.694 5.027 4.340 -0.011 0.000 0.284 42 Q C -2.001 173.963 176.000 -0.060 0.000 0.960 42 Q CA -1.037 54.676 55.803 -0.150 0.000 0.809 42 Q CB 2.266 30.710 28.738 -0.490 0.000 1.462 42 Q HN 0.763 nan 8.270 nan 0.000 0.392 43 T N 0.364 114.955 114.554 0.060 0.000 2.907 43 T HA 0.888 5.232 4.350 -0.011 0.000 0.292 43 T C -1.327 173.412 174.700 0.065 0.000 1.043 43 T CA -0.269 61.912 62.100 0.136 0.000 1.003 43 T CB 1.713 70.706 68.868 0.208 0.000 1.084 43 T HN 0.765 nan 8.240 nan 0.000 0.483 44 A N 2.052 124.935 122.820 0.105 0.000 2.449 44 A HA 0.810 5.123 4.320 -0.011 0.000 0.302 44 A C -1.010 176.590 177.584 0.027 0.000 1.048 44 A CA -0.818 51.255 52.037 0.059 0.000 0.708 44 A CB 1.571 20.748 19.000 0.294 0.000 1.274 44 A HN 0.697 nan 8.150 nan 0.000 0.410 45 K N 2.570 122.945 120.400 -0.041 0.000 2.483 45 K HA 0.573 4.886 4.320 -0.011 0.000 0.256 45 K C -1.511 175.053 176.600 -0.061 0.000 0.961 45 K CA -0.543 55.714 56.287 -0.050 0.000 0.873 45 K CB 0.688 33.156 32.500 -0.054 0.000 1.107 45 K HN 0.518 nan 8.250 nan 0.000 0.432 46 L N 3.745 124.918 121.223 -0.083 0.000 2.334 46 L HA 0.535 4.869 4.340 -0.011 0.000 0.276 46 L C -0.384 176.457 176.870 -0.048 0.000 1.014 46 L CA -0.617 54.176 54.840 -0.078 0.000 0.815 46 L CB 1.380 43.392 42.059 -0.079 0.000 1.268 46 L HN 0.653 nan 8.230 nan 0.000 0.428 47 K N 1.858 122.278 120.400 0.033 0.000 2.397 47 K HA 0.525 4.838 4.320 -0.011 0.000 0.253 47 K C -1.005 175.683 176.600 0.146 0.000 0.932 47 K CA -0.818 55.501 56.287 0.052 0.000 0.795 47 K CB 2.859 35.380 32.500 0.035 0.000 1.159 47 K HN 0.198 nan 8.250 nan 0.000 0.424 48 V N 3.068 123.081 119.914 0.165 0.000 2.439 48 V HA -0.011 4.102 4.120 -0.011 0.000 0.271 48 V C 1.319 177.513 176.094 0.167 0.000 1.040 48 V CA 0.340 62.775 62.300 0.224 0.000 1.002 48 V CB 0.438 32.390 31.823 0.214 0.000 1.000 48 V HN 1.019 nan 8.190 nan 0.000 0.477 49 T N 1.367 116.029 114.554 0.180 0.000 3.001 49 T HA 0.296 4.639 4.350 -0.011 0.000 0.251 49 T C 0.421 175.199 174.700 0.130 0.000 1.040 49 T CA -0.054 62.125 62.100 0.132 0.000 0.985 49 T CB 0.249 69.187 68.868 0.116 0.000 1.011 49 T HN 0.548 nan 8.240 nan 0.000 0.509 50 K N 0.161 120.663 120.400 0.170 0.000 2.498 50 K HA 0.553 4.866 4.320 -0.011 0.000 0.254 50 K C 0.252 176.985 176.600 0.222 0.000 0.933 50 K CA -0.638 55.740 56.287 0.153 0.000 0.806 50 K CB 2.021 34.589 32.500 0.114 0.000 1.301 50 K HN 0.091 nan 8.250 nan 0.000 0.432 51 G N 1.006 109.919 108.800 0.188 0.000 2.143 51 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.249 51 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.249 51 G C 0.316 175.418 174.900 0.338 0.000 0.981 51 G CA -0.098 45.155 45.100 0.254 0.000 0.665 51 G HN 0.843 nan 8.290 nan 0.000 0.528 52 G N 0.299 109.225 108.800 0.210 0.000 2.448 52 G HA2 0.701 4.654 3.960 -0.011 0.000 0.285 52 G HA3 0.701 4.654 3.960 -0.011 0.000 0.285 52 G C -1.110 173.850 174.900 0.100 0.000 1.176 52 G CA -0.396 44.785 45.100 0.135 0.000 0.852 52 G HN 0.336 nan 8.290 nan 0.000 0.530 53 P HA 0.264 nan 4.420 nan 0.000 0.274 53 P C -0.276 176.958 177.300 -0.110 0.000 1.231 53 P CA -0.433 62.660 63.100 -0.012 0.000 0.790 53 P CB 1.282 32.969 31.700 -0.022 0.000 0.951 54 L N 3.776 124.846 121.223 -0.255 0.000 2.380 54 L HA 0.202 4.535 4.340 -0.011 0.000 0.273 54 L C -1.274 175.212 176.870 -0.640 0.000 1.138 54 L CA -1.494 52.973 54.840 -0.622 0.000 0.832 54 L CB 0.529 41.964 42.059 -1.039 0.000 1.124 54 L HN 0.312 nan 8.230 nan 0.000 0.454 55 P HA 0.122 nan 4.420 nan 0.000 0.249 55 P C -0.888 176.281 177.300 -0.218 0.000 1.583 55 P CA 0.120 63.014 63.100 -0.344 0.000 0.988 55 P CB -0.278 31.272 31.700 -0.251 0.000 1.530 56 F N -2.733 117.040 119.950 -0.295 0.000 2.685 56 F HA 0.788 5.308 4.527 -0.010 0.000 0.315 56 F C -0.905 174.702 175.800 -0.321 0.000 1.126 56 F CA -2.319 55.493 58.000 -0.313 0.000 0.950 56 F CB 0.395 39.185 39.000 -0.350 0.000 1.360 56 F HN -0.179 nan 8.300 nan 0.000 0.469 57 A N 2.405 125.161 122.820 -0.107 0.000 2.492 57 A HA 0.069 4.382 4.320 -0.011 0.000 0.254 57 A C 0.735 178.272 177.584 -0.078 0.000 1.091 57 A CA -0.218 51.703 52.037 -0.194 0.000 0.768 57 A CB -0.330 18.552 19.000 -0.196 0.000 1.028 57 A HN 1.055 nan 8.150 nan 0.000 0.498 58 W N 2.602 123.703 121.300 -0.332 0.000 2.350 58 W HA -0.177 4.478 4.660 -0.007 0.000 0.289 58 W C 0.338 176.900 176.519 0.072 0.000 1.215 58 W CA 2.085 59.353 57.345 -0.129 0.000 1.236 58 W CB -0.064 29.306 29.460 -0.148 0.000 1.130 58 W HN 0.839 nan 8.180 nan 0.000 0.541 59 D N 1.005 121.486 120.400 0.134 0.000 2.221 59 D HA -0.219 4.415 4.640 -0.011 0.000 0.204 59 D C 1.969 178.486 176.300 0.361 0.000 0.982 59 D CA 1.975 56.101 54.000 0.209 0.000 0.857 59 D CB -0.584 40.146 40.800 -0.116 0.000 0.934 59 D HN 0.506 nan 8.370 nan 0.000 0.475 60 I N -2.507 118.175 120.570 0.187 0.000 2.676 60 I HA -0.088 4.076 4.170 -0.011 0.000 0.259 60 I C 1.862 178.087 176.117 0.180 0.000 1.194 60 I CA 0.756 62.230 61.300 0.290 0.000 1.473 60 I CB -0.212 37.814 38.000 0.044 0.000 1.096 60 I HN -0.109 nan 8.210 nan 0.000 0.443 61 L N 1.166 122.367 121.223 -0.036 0.000 2.249 61 L HA 0.011 4.344 4.340 -0.011 0.000 0.207 61 L C 2.905 179.718 176.870 -0.094 0.000 1.090 61 L CA 0.967 55.699 54.840 -0.181 0.000 0.802 61 L CB -0.548 41.208 42.059 -0.505 0.000 0.947 61 L HN 0.390 nan 8.230 nan 0.000 0.453 62 S N 0.592 116.324 115.700 0.053 0.000 2.383 62 S HA -0.082 4.381 4.470 -0.011 0.000 0.229 62 S C -0.630 174.119 174.600 0.248 0.000 1.030 62 S CA 0.873 59.294 58.200 0.368 0.000 1.002 62 S CB -1.824 61.723 63.200 0.579 0.000 0.829 62 S HN 0.240 nan 8.310 nan 0.000 0.467 63 P HA 0.066 nan 4.420 nan 0.000 0.234 63 P C 0.886 178.143 177.300 -0.071 0.000 1.167 63 P CA 0.707 63.750 63.100 -0.095 0.000 0.763 63 P CB -0.088 31.424 31.700 -0.313 0.000 0.835 64 Q N -1.657 118.104 119.800 -0.065 0.000 2.392 64 Q HA 0.178 4.511 4.340 -0.011 0.000 0.203 64 Q C 0.577 176.457 176.000 -0.199 0.000 0.917 64 Q CA 0.328 56.097 55.803 -0.057 0.000 0.939 64 Q CB -0.234 28.372 28.738 -0.219 0.000 1.063 64 Q HN 0.331 nan 8.270 nan 0.000 0.516 70 K N 1.005 121.276 120.400 -0.215 0.000 2.459 70 K HA 0.237 4.550 4.320 -0.011 0.000 0.193 70 K C 1.901 178.277 176.600 -0.373 0.000 1.030 70 K CA 0.802 56.746 56.287 -0.571 0.000 1.026 70 K CB -0.085 31.517 32.500 -1.498 0.000 0.809 70 K HN 0.622 nan 8.250 nan 0.000 0.504 71 A N 0.190 122.959 122.820 -0.085 0.000 2.125 71 A HA -0.133 4.180 4.320 -0.011 0.000 0.219 71 A C 0.653 178.061 177.584 -0.293 0.000 1.156 71 A CA 0.933 52.861 52.037 -0.182 0.000 0.671 71 A CB -0.395 18.156 19.000 -0.749 0.000 0.794 71 A HN 0.237 nan 8.150 nan 0.000 0.459 72 Y N -0.305 119.892 120.300 -0.171 0.000 2.897 72 Y HA 0.418 4.962 4.550 -0.011 0.000 0.372 72 Y C -0.129 175.707 175.900 -0.107 0.000 1.034 72 Y CA -0.555 57.467 58.100 -0.130 0.000 1.627 72 Y CB 0.063 38.462 38.460 -0.101 0.000 1.474 72 Y HN -0.046 nan 8.280 nan 0.000 0.517 73 V N 1.271 121.209 119.914 0.040 0.000 2.398 73 V HA 0.202 4.316 4.120 -0.011 0.000 0.286 73 V C 0.101 176.241 176.094 0.078 0.000 1.026 73 V CA -1.552 60.763 62.300 0.024 0.000 0.868 73 V CB 1.749 33.578 31.823 0.010 0.000 0.982 73 V HN 0.248 nan 8.190 nan 0.000 0.443 74 K N 3.788 124.203 120.400 0.026 0.000 2.383 74 K HA 0.222 4.535 4.320 -0.011 0.000 0.286 74 K C -0.771 175.812 176.600 -0.029 0.000 1.051 74 K CA -0.107 56.220 56.287 0.066 0.000 0.974 74 K CB 0.118 32.668 32.500 0.084 0.000 0.968 74 K HN 0.764 nan 8.250 nan 0.000 0.475 75 H N 3.932 123.036 119.070 0.055 0.000 2.469 75 H HA 0.310 4.859 4.556 -0.012 0.000 0.342 75 H C -2.180 173.152 175.328 0.008 0.000 1.115 75 H CA -1.733 54.322 56.048 0.011 0.000 1.204 75 H CB 1.255 31.000 29.762 -0.027 0.000 1.492 75 H HN 0.583 nan 8.280 nan 0.000 0.499 76 P HA 0.006 nan 4.420 nan 0.000 0.266 76 P C 0.155 177.488 177.300 0.054 0.000 1.195 76 P CA -0.004 63.120 63.100 0.040 0.000 0.768 76 P CB 0.769 32.458 31.700 -0.017 0.000 0.838 77 A N 2.837 125.693 122.820 0.060 0.000 2.172 77 A HA -0.142 4.171 4.320 -0.011 0.000 0.216 77 A C 1.492 179.094 177.584 0.030 0.000 1.154 77 A CA 1.472 53.539 52.037 0.051 0.000 0.701 77 A CB -0.783 18.246 19.000 0.048 0.000 0.789 77 A HN 0.676 nan 8.150 nan 0.000 0.465 78 D N -0.631 119.792 120.400 0.038 0.000 2.339 78 D HA 0.059 4.693 4.640 -0.011 0.000 0.217 78 D C 0.351 176.657 176.300 0.011 0.000 1.050 78 D CA 0.033 54.059 54.000 0.043 0.000 0.856 78 D CB -0.138 40.719 40.800 0.096 0.000 0.922 78 D HN 0.444 nan 8.370 nan 0.000 0.518 79 I N 1.964 122.498 120.570 -0.062 0.000 2.307 79 I HA 0.224 4.387 4.170 -0.011 0.000 0.289 79 I C -2.318 173.686 176.117 -0.188 0.000 1.021 79 I CA -2.229 58.958 61.300 -0.187 0.000 1.224 79 I CB 1.483 39.246 38.000 -0.395 0.000 1.376 79 I HN -0.388 nan 8.210 nan 0.000 0.470 80 P HA -0.076 nan 4.420 nan 0.000 0.262 80 P C -0.568 176.536 177.300 -0.327 0.000 1.182 80 P CA 0.073 63.064 63.100 -0.183 0.000 0.761 80 P CB 0.434 32.057 31.700 -0.128 0.000 0.795 81 D N 2.684 122.868 120.400 -0.359 0.000 2.500 81 D HA 0.009 4.642 4.640 -0.011 0.000 0.219 81 D C 0.754 176.811 176.300 -0.406 0.000 1.137 81 D CA -0.455 53.176 54.000 -0.616 0.000 0.946 81 D CB -0.149 40.349 40.800 -0.504 0.000 1.022 81 D HN 0.295 nan 8.370 nan 0.000 0.518 82 Y N 3.607 123.508 120.300 -0.664 0.000 2.151 82 Y HA -0.269 4.274 4.550 -0.011 0.000 0.284 82 Y C 1.250 176.733 175.900 -0.694 0.000 1.166 82 Y CA 1.789 59.473 58.100 -0.693 0.000 1.163 82 Y CB -0.293 37.619 38.460 -0.913 0.000 0.974 82 Y HN 0.350 nan 8.280 nan 0.000 0.511 83 F N 0.000 119.701 119.950 -0.415 0.000 2.084 83 F HA -0.170 4.350 4.527 -0.011 0.000 0.296 83 F C 2.394 178.074 175.800 -0.201 0.000 1.111 83 F CA 1.661 59.311 58.000 -0.584 0.000 1.224 83 F CB -0.560 38.142 39.000 -0.497 0.000 0.991 83 F HN -0.188 nan 8.300 nan 0.000 0.471 84 K N 0.564 121.024 120.400 0.099 0.000 2.057 84 K HA -0.123 4.190 4.320 -0.011 0.000 0.207 84 K C 1.975 178.673 176.600 0.162 0.000 1.049 84 K CA 1.236 57.659 56.287 0.227 0.000 0.931 84 K CB -0.529 32.005 32.500 0.057 0.000 0.714 84 K HN 0.288 nan 8.250 nan 0.000 0.440 85 L N 1.356 122.551 121.223 -0.046 0.000 2.265 85 L HA -0.167 4.166 4.340 -0.011 0.000 0.215 85 L C 2.471 179.270 176.870 -0.118 0.000 1.117 85 L CA 1.124 55.920 54.840 -0.073 0.000 0.782 85 L CB -0.533 41.444 42.059 -0.137 0.000 0.914 85 L HN 0.266 nan 8.230 nan 0.000 0.441 86 S N -0.891 114.653 115.700 -0.259 0.000 2.489 86 S HA -0.020 4.443 4.470 -0.011 0.000 0.228 86 S C 0.683 175.127 174.600 -0.260 0.000 0.995 86 S CA -0.136 57.857 58.200 -0.344 0.000 0.934 86 S CB -0.455 62.444 63.200 -0.501 0.000 0.771 86 S HN 0.147 nan 8.310 nan 0.000 0.522 87 F N 2.570 122.568 119.950 0.081 0.000 2.406 87 F HA 0.359 4.880 4.527 -0.010 0.000 0.327 87 F C -0.953 174.887 175.800 0.067 0.000 1.153 87 F CA -2.175 55.896 58.000 0.118 0.000 1.218 87 F CB 0.622 39.741 39.000 0.198 0.000 1.215 87 F HN -0.037 nan 8.300 nan 0.000 0.570 88 P HA -0.047 nan 4.420 nan 0.000 0.231 88 P C 0.593 178.076 177.300 0.304 0.000 1.168 88 P CA 0.976 64.289 63.100 0.354 0.000 0.779 88 P CB 0.198 32.003 31.700 0.174 0.000 0.844 89 E N 0.420 120.700 120.200 0.133 0.000 2.051 89 E HA 0.113 4.456 4.350 -0.011 0.000 0.192 89 E C 1.532 178.142 176.600 0.016 0.000 0.991 89 E CA 1.416 57.853 56.400 0.062 0.000 0.799 89 E CB -0.931 28.776 29.700 0.012 0.000 0.748 89 E HN 0.326 nan 8.360 nan 0.000 0.449 90 G N -0.371 108.327 108.800 -0.171 0.000 2.482 90 G HA2 -0.035 3.918 3.960 -0.011 0.000 0.214 90 G HA3 -0.035 3.918 3.960 -0.011 0.000 0.214 90 G C -0.608 174.193 174.900 -0.166 0.000 1.271 90 G CA -0.440 44.397 45.100 -0.439 0.000 0.944 90 G HN 0.462 nan 8.290 nan 0.000 0.568 91 F N -1.565 118.258 119.950 -0.212 0.000 2.686 91 F HA 0.900 5.420 4.527 -0.012 0.000 0.311 91 F C -0.618 175.209 175.800 0.044 0.000 1.128 91 F CA -1.368 56.586 58.000 -0.076 0.000 0.946 91 F CB 1.349 40.322 39.000 -0.047 0.000 1.336 91 F HN 0.622 nan 8.300 nan 0.000 0.457 92 K N 1.592 122.127 120.400 0.226 0.000 2.340 92 K HA 0.538 4.851 4.320 -0.011 0.000 0.244 92 K C -1.649 175.163 176.600 0.353 0.000 0.973 92 K CA -0.795 55.545 56.287 0.089 0.000 0.828 92 K CB 2.604 35.112 32.500 0.012 0.000 1.226 92 K HN 0.834 nan 8.250 nan 0.000 0.437 93 W N 0.669 122.009 121.300 0.066 0.000 3.107 93 W HA 0.534 5.187 4.660 -0.012 0.000 0.331 93 W C -1.300 175.149 176.519 -0.117 0.000 1.204 93 W CA -0.647 56.679 57.345 -0.031 0.000 1.184 93 W CB 1.045 30.473 29.460 -0.053 0.000 1.421 93 W HN 0.494 nan 8.180 nan 0.000 0.544 94 E N 2.267 122.566 120.200 0.165 0.000 2.275 94 E HA 0.446 4.789 4.350 -0.011 0.000 0.270 94 E C -1.210 175.441 176.600 0.085 0.000 0.882 94 E CA -0.948 55.492 56.400 0.067 0.000 0.758 94 E CB 3.627 33.320 29.700 -0.011 0.000 1.195 94 E HN 0.405 nan 8.360 nan 0.000 0.419 95 R N 2.011 122.586 120.500 0.124 0.000 2.744 95 R HA 0.624 4.957 4.340 -0.011 0.000 0.279 95 R C -1.662 174.649 176.300 0.019 0.000 0.977 95 R CA -0.614 55.522 56.100 0.061 0.000 0.906 95 R CB 1.725 32.124 30.300 0.165 0.000 1.197 95 R HN 0.304 nan 8.270 nan 0.000 0.463 96 V N 5.013 124.909 119.914 -0.029 0.000 2.531 96 V HA 0.445 4.558 4.120 -0.011 0.000 0.301 96 V C -0.420 175.633 176.094 -0.068 0.000 1.034 96 V CA -0.701 61.581 62.300 -0.029 0.000 0.865 96 V CB 1.850 33.651 31.823 -0.036 0.000 0.995 96 V HN 0.772 nan 8.190 nan 0.000 0.424 97 M N 4.754 124.322 119.600 -0.053 0.000 2.114 97 M HA 0.506 4.980 4.480 -0.011 0.000 0.332 97 M C -0.586 175.618 176.300 -0.159 0.000 1.014 97 M CA -0.319 54.875 55.300 -0.176 0.000 0.956 97 M CB 1.238 33.728 32.600 -0.183 0.000 1.551 97 M HN 0.480 nan 8.290 nan 0.000 0.427 98 N N 3.621 122.182 118.700 -0.231 0.000 2.546 98 N HA 0.389 5.123 4.740 -0.011 0.000 0.238 98 N C -1.271 174.109 175.510 -0.216 0.000 0.984 98 N CA -0.080 52.892 53.050 -0.130 0.000 0.935 98 N CB 0.873 39.306 38.487 -0.091 0.000 1.122 98 N HN 0.416 nan 8.380 nan 0.000 0.510 99 F N 0.936 120.836 119.950 -0.084 0.000 2.382 99 F HA 0.095 4.615 4.527 -0.012 0.000 0.331 99 F C 2.172 177.916 175.800 -0.094 0.000 1.121 99 F CA -0.578 57.341 58.000 -0.136 0.000 1.183 99 F CB 0.974 39.936 39.000 -0.064 0.000 1.207 99 F HN 0.466 nan 8.300 nan 0.000 0.555 100 E N -0.140 120.093 120.200 0.056 0.000 2.268 100 E HA -0.196 4.147 4.350 -0.011 0.000 0.195 100 E C 0.553 177.247 176.600 0.156 0.000 0.995 100 E CA 1.396 57.847 56.400 0.085 0.000 0.836 100 E CB -0.406 29.337 29.700 0.072 0.000 0.763 100 E HN 0.685 nan 8.360 nan 0.000 0.491 101 D N -0.295 120.263 120.400 0.264 0.000 2.325 101 D HA 0.118 4.751 4.640 -0.011 0.000 0.225 101 D C 1.256 177.626 176.300 0.117 0.000 1.096 101 D CA 0.388 54.514 54.000 0.210 0.000 0.844 101 D CB 0.506 41.471 40.800 0.275 0.000 0.925 101 D HN 0.342 nan 8.370 nan 0.000 0.513 102 G N -0.751 108.100 108.800 0.084 0.000 2.194 102 G HA2 -0.167 3.786 3.960 -0.011 0.000 0.236 102 G HA3 -0.167 3.786 3.960 -0.011 0.000 0.236 102 G C 0.706 175.546 174.900 -0.100 0.000 0.987 102 G CA -0.109 44.992 45.100 0.000 0.000 0.635 102 G HN 0.773 nan 8.290 nan 0.000 0.520 103 G N -0.686 108.005 108.800 -0.181 0.000 2.554 103 G HA2 0.559 4.512 3.960 -0.011 0.000 0.238 103 G HA3 0.559 4.512 3.960 -0.011 0.000 0.238 103 G C -0.233 174.462 174.900 -0.342 0.000 1.259 103 G CA 0.645 45.287 45.100 -0.763 0.000 0.843 103 G HN 1.154 nan 8.290 nan 0.000 0.582 104 V N 1.393 121.039 119.914 -0.447 0.000 2.760 104 V HA 0.463 4.576 4.120 -0.011 0.000 0.309 104 V C -0.427 175.693 176.094 0.043 0.000 1.077 104 V CA -0.689 61.579 62.300 -0.054 0.000 0.910 104 V CB 2.051 33.836 31.823 -0.064 0.000 1.008 104 V HN 0.593 nan 8.190 nan 0.000 0.424 105 V N 3.271 123.319 119.914 0.224 0.000 2.487 105 V HA 0.691 4.804 4.120 -0.011 0.000 0.298 105 V C 0.069 176.231 176.094 0.114 0.000 1.028 105 V CA -0.397 62.036 62.300 0.221 0.000 0.860 105 V CB 2.330 34.377 31.823 0.373 0.000 0.991 105 V HN 1.044 nan 8.190 nan 0.000 0.427 106 T N 2.026 116.620 114.554 0.067 0.000 2.829 106 T HA 0.856 5.199 4.350 -0.011 0.000 0.280 106 T C -0.855 173.854 174.700 0.014 0.000 0.999 106 T CA -0.677 61.441 62.100 0.029 0.000 0.983 106 T CB 1.671 70.540 68.868 0.002 0.000 0.968 106 T HN 0.368 nan 8.240 nan 0.000 0.446 107 V N 2.399 122.319 119.914 0.009 0.000 2.841 107 V HA 0.704 4.817 4.120 -0.011 0.000 0.310 107 V C -0.083 175.923 176.094 -0.147 0.000 1.090 107 V CA -0.799 61.473 62.300 -0.048 0.000 0.930 107 V CB 2.255 34.114 31.823 0.059 0.000 1.014 107 V HN 1.129 nan 8.190 nan 0.000 0.425 108 T N 3.959 118.344 114.554 -0.282 0.000 2.876 108 T HA 0.613 4.956 4.350 -0.011 0.000 0.289 108 T C -1.053 173.274 174.700 -0.622 0.000 1.014 108 T CA -0.486 61.390 62.100 -0.374 0.000 0.986 108 T CB 1.794 70.527 68.868 -0.225 0.000 1.021 108 T HN 0.656 nan 8.240 nan 0.000 0.458 109 Q N 1.866 121.157 119.800 -0.848 0.000 2.345 109 Q HA 0.306 4.640 4.340 -0.011 0.000 0.275 109 Q C -2.112 173.506 176.000 -0.637 0.000 1.063 109 Q CA -0.557 54.660 55.803 -0.977 0.000 0.819 109 Q CB 2.746 30.267 28.738 -2.029 0.000 1.356 109 Q HN 0.694 nan 8.270 nan 0.000 0.418 110 D N 1.245 121.404 120.400 -0.401 0.000 2.502 110 D HA 0.454 5.087 4.640 -0.011 0.000 0.249 110 D C -1.297 174.890 176.300 -0.188 0.000 1.092 110 D CA -0.109 53.737 54.000 -0.257 0.000 0.839 110 D CB 1.646 42.361 40.800 -0.142 0.000 1.264 110 D HN 0.367 nan 8.370 nan 0.000 0.511 111 S N 1.327 116.863 115.700 -0.273 0.000 2.473 111 S HA 0.670 5.133 4.470 -0.011 0.000 0.307 111 S C -0.516 174.114 174.600 0.050 0.000 1.094 111 S CA -0.663 57.476 58.200 -0.102 0.000 1.070 111 S CB 1.566 64.391 63.200 -0.624 0.000 1.019 111 S HN 0.575 nan 8.310 nan 0.000 0.480 112 S N 1.829 117.723 115.700 0.323 0.000 2.638 112 S HA 0.774 5.237 4.470 -0.011 0.000 0.274 112 S C -1.586 173.323 174.600 0.516 0.000 1.157 112 S CA -0.907 57.535 58.200 0.404 0.000 0.826 112 S CB 1.187 64.497 63.200 0.185 0.000 1.139 112 S HN 0.504 nan 8.310 nan 0.000 0.474 113 L N 1.216 122.695 121.223 0.427 0.000 2.319 113 L HA 0.627 4.960 4.340 -0.011 0.000 0.281 113 L C -1.025 175.880 176.870 0.060 0.000 1.005 113 L CA 0.065 54.983 54.840 0.130 0.000 0.828 113 L CB 0.964 43.029 42.059 0.010 0.000 1.227 113 L HN 0.850 nan 8.230 nan 0.000 0.415 114 Q N 3.501 123.299 119.800 -0.004 0.000 2.305 114 Q HA 0.332 4.665 4.340 -0.011 0.000 0.271 114 Q C -0.800 175.177 176.000 -0.039 0.000 1.046 114 Q CA -0.767 55.035 55.803 -0.003 0.000 0.798 114 Q CB 1.989 30.740 28.738 0.021 0.000 1.286 114 Q HN 0.681 nan 8.270 nan 0.000 0.435 115 D N 1.262 121.642 120.400 -0.033 0.000 2.723 115 D HA -0.197 4.436 4.640 -0.011 0.000 0.236 115 D C 0.681 176.941 176.300 -0.066 0.000 1.138 115 D CA 1.991 55.968 54.000 -0.037 0.000 0.676 115 D CB -1.009 39.778 40.800 -0.022 0.000 1.069 115 D HN 1.059 nan 8.370 nan 0.000 0.430 116 G N -0.709 108.031 108.800 -0.100 0.000 2.162 116 G HA2 -0.300 3.653 3.960 -0.011 0.000 0.260 116 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.260 116 G C 0.142 174.908 174.900 -0.223 0.000 0.976 116 G CA 0.637 45.653 45.100 -0.140 0.000 0.655 116 G HN 0.589 nan 8.290 nan 0.000 0.533 117 E N -1.358 118.693 120.200 -0.248 0.000 2.408 117 E HA 0.595 4.938 4.350 -0.011 0.000 0.275 117 E C -0.705 175.688 176.600 -0.344 0.000 0.935 117 E CA -1.122 55.096 56.400 -0.303 0.000 0.775 117 E CB 1.322 30.943 29.700 -0.131 0.000 1.277 117 E HN 0.084 nan 8.360 nan 0.000 0.455 118 F N 1.242 121.095 119.950 -0.161 0.000 2.418 118 F HA 0.262 4.782 4.527 -0.012 0.000 0.341 118 F C 0.457 176.086 175.800 -0.285 0.000 1.120 118 F CA -0.462 57.382 58.000 -0.260 0.000 1.232 118 F CB 0.594 39.357 39.000 -0.396 0.000 1.175 118 F HN 0.091 nan 8.300 nan 0.000 0.569 119 I N 3.459 124.022 120.570 -0.013 0.000 2.418 119 I HA 0.255 4.418 4.170 -0.011 0.000 0.287 119 I C -1.005 175.164 176.117 0.087 0.000 1.008 119 I CA -1.076 60.219 61.300 -0.008 0.000 1.104 119 I CB 1.215 39.250 38.000 0.057 0.000 1.264 119 I HN 0.392 nan 8.210 nan 0.000 0.438 120 Y N 4.692 125.064 120.300 0.120 0.000 2.364 120 Y HA 0.513 5.057 4.550 -0.011 0.000 0.340 120 Y C 0.132 176.051 175.900 0.032 0.000 0.975 120 Y CA -1.485 56.636 58.100 0.035 0.000 1.089 120 Y CB 1.771 40.253 38.460 0.036 0.000 1.192 120 Y HN 0.336 nan 8.280 nan 0.000 0.454 121 K N 2.838 123.302 120.400 0.107 0.000 2.463 121 K HA 0.734 5.047 4.320 -0.011 0.000 0.255 121 K C -1.474 175.065 176.600 -0.103 0.000 0.942 121 K CA -0.726 55.575 56.287 0.023 0.000 0.814 121 K CB 2.349 34.843 32.500 -0.009 0.000 1.122 121 K HN 0.354 nan 8.250 nan 0.000 0.425 122 V N 2.928 122.787 119.914 -0.091 0.000 2.604 122 V HA 0.471 4.584 4.120 -0.011 0.000 0.305 122 V C -0.608 175.389 176.094 -0.161 0.000 1.043 122 V CA -1.064 61.110 62.300 -0.209 0.000 0.888 122 V CB 1.839 33.533 31.823 -0.215 0.000 0.995 122 V HN 0.598 nan 8.190 nan 0.000 0.429 123 K N 4.261 124.538 120.400 -0.205 0.000 2.426 123 K HA 0.702 5.015 4.320 -0.011 0.000 0.254 123 K C -1.350 175.161 176.600 -0.149 0.000 0.936 123 K CA -0.475 55.717 56.287 -0.159 0.000 0.801 123 K CB 2.967 35.383 32.500 -0.141 0.000 1.139 123 K HN 0.664 nan 8.250 nan 0.000 0.424 124 L N 1.733 122.885 121.223 -0.119 0.000 2.401 124 L HA 0.569 4.902 4.340 -0.011 0.000 0.266 124 L C -1.121 175.725 176.870 -0.040 0.000 0.991 124 L CA -0.689 54.115 54.840 -0.060 0.000 0.818 124 L CB 2.118 44.174 42.059 -0.006 0.000 1.321 124 L HN 0.600 nan 8.230 nan 0.000 0.413 125 R N 3.108 123.607 120.500 -0.002 0.000 2.502 125 R HA 0.662 4.996 4.340 -0.011 0.000 0.300 125 R C -1.079 175.255 176.300 0.056 0.000 0.984 125 R CA -0.495 55.614 56.100 0.014 0.000 0.882 125 R CB 1.866 32.162 30.300 -0.007 0.000 1.180 125 R HN 0.828 nan 8.270 nan 0.000 0.444 126 G N 1.786 110.636 108.800 0.082 0.000 2.415 126 G HA2 0.558 4.511 3.960 -0.011 0.000 0.327 126 G HA3 0.558 4.511 3.960 -0.011 0.000 0.327 126 G C -0.786 174.180 174.900 0.109 0.000 1.182 126 G CA -0.392 44.803 45.100 0.160 0.000 0.924 126 G HN 0.588 nan 8.290 nan 0.000 0.470 127 T N -1.174 113.379 114.554 -0.001 0.000 2.843 127 T HA 0.485 4.828 4.350 -0.011 0.000 0.302 127 T C 0.242 174.801 174.700 -0.235 0.000 1.232 127 T CA -0.725 61.346 62.100 -0.050 0.000 1.009 127 T CB 1.390 70.232 68.868 -0.043 0.000 1.254 127 T HN 0.743 nan 8.240 nan 0.000 0.504 128 N N -0.753 117.872 118.700 -0.126 0.000 2.776 128 N HA -0.149 4.584 4.740 -0.011 0.000 0.250 128 N C -1.112 174.262 175.510 -0.227 0.000 1.112 128 N CA 0.130 53.090 53.050 -0.152 0.000 0.733 128 N CB -1.413 36.984 38.487 -0.149 0.000 1.097 128 N HN 0.580 nan 8.380 nan 0.000 0.558 129 F N 1.157 121.085 119.950 -0.038 0.000 2.467 129 F HA 0.262 4.783 4.527 -0.011 0.000 0.362 129 F C -1.561 174.215 175.800 -0.041 0.000 1.090 129 F CA -1.703 56.263 58.000 -0.057 0.000 1.202 129 F CB 0.501 39.429 39.000 -0.119 0.000 1.113 129 F HN -0.172 nan 8.300 nan 0.000 0.541 130 P HA -0.040 nan 4.420 nan 0.000 0.266 130 P C 0.482 177.816 177.300 0.056 0.000 1.195 130 P CA 0.229 63.370 63.100 0.069 0.000 0.768 130 P CB 0.784 32.512 31.700 0.047 0.000 0.838 131 S N 1.321 117.042 115.700 0.036 0.000 2.423 131 S HA -0.153 4.310 4.470 -0.011 0.000 0.231 131 S C 1.140 175.738 174.600 -0.002 0.000 1.014 131 S CA 1.288 59.502 58.200 0.023 0.000 0.965 131 S CB -0.638 62.576 63.200 0.022 0.000 0.785 131 S HN 0.568 nan 8.310 nan 0.000 0.495 132 D N 1.180 121.575 120.400 -0.008 0.000 2.349 132 D HA 0.217 4.850 4.640 -0.011 0.000 0.214 132 D C 0.947 177.219 176.300 -0.047 0.000 1.063 132 D CA 0.170 54.155 54.000 -0.025 0.000 0.847 132 D CB -0.479 40.311 40.800 -0.017 0.000 0.933 132 D HN 0.447 nan 8.370 nan 0.000 0.513 133 G N 1.652 110.421 108.800 -0.052 0.000 2.588 133 G HA2 0.307 4.260 3.960 -0.011 0.000 0.281 133 G HA3 0.307 4.260 3.960 -0.011 0.000 0.281 133 G C -1.476 173.319 174.900 -0.176 0.000 1.236 133 G CA -0.995 44.042 45.100 -0.105 0.000 0.969 133 G HN -0.129 nan 8.290 nan 0.000 0.504 134 P HA -0.057 nan 4.420 nan 0.000 0.221 134 P C 1.914 179.026 177.300 -0.312 0.000 1.150 134 P CA 0.451 63.363 63.100 -0.314 0.000 0.800 134 P CB 0.168 31.607 31.700 -0.436 0.000 0.787 135 V N 0.221 119.915 119.914 -0.366 0.000 2.270 135 V HA -0.191 3.922 4.120 -0.011 0.000 0.245 135 V C 2.588 178.520 176.094 -0.270 0.000 1.043 135 V CA 1.769 63.831 62.300 -0.397 0.000 1.014 135 V CB -1.089 30.287 31.823 -0.746 0.000 0.645 135 V HN 0.021 nan 8.190 nan 0.000 0.447 136 M N -0.583 118.895 119.600 -0.203 0.000 2.476 136 M HA -0.021 4.452 4.480 -0.011 0.000 0.262 136 M C 1.760 178.003 176.300 -0.095 0.000 1.079 136 M CA 1.160 56.400 55.300 -0.101 0.000 1.104 136 M CB -0.902 31.673 32.600 -0.043 0.000 1.409 136 M HN 0.341 nan 8.290 nan 0.000 0.467 137 Q N 0.431 120.159 119.800 -0.120 0.000 2.319 137 Q HA 0.136 4.469 4.340 -0.011 0.000 0.202 137 Q C -0.081 175.840 176.000 -0.130 0.000 0.896 137 Q CA 0.010 55.747 55.803 -0.108 0.000 0.942 137 Q CB 0.291 28.972 28.738 -0.096 0.000 1.083 137 Q HN 0.441 nan 8.270 nan 0.000 0.510 138 K N 0.984 121.283 120.400 -0.167 0.000 3.244 138 K HA -0.144 4.169 4.320 -0.011 0.000 0.270 138 K C -0.045 176.453 176.600 -0.170 0.000 1.016 138 K CA 0.308 56.474 56.287 -0.200 0.000 0.754 138 K CB -0.487 31.883 32.500 -0.218 0.000 1.326 138 K HN -0.038 nan 8.250 nan 0.000 0.465 139 K N 0.352 120.650 120.400 -0.170 0.000 2.593 139 K HA 0.058 4.371 4.320 -0.011 0.000 0.208 139 K C 0.472 176.982 176.600 -0.149 0.000 1.051 139 K CA 0.267 56.469 56.287 -0.141 0.000 1.111 139 K CB 0.814 33.236 32.500 -0.130 0.000 0.849 139 K HN 0.515 nan 8.250 nan 0.000 0.479 140 T N -2.672 111.781 114.554 -0.168 0.000 2.952 140 T HA 0.607 4.950 4.350 -0.011 0.000 0.286 140 T C 0.438 175.062 174.700 -0.126 0.000 1.024 140 T CA -0.747 61.253 62.100 -0.166 0.000 1.029 140 T CB 1.899 70.639 68.868 -0.213 0.000 1.094 140 T HN 0.095 nan 8.240 nan 0.000 0.515 141 M N 1.358 120.891 119.600 -0.111 0.000 3.859 141 M HA 0.407 4.880 4.480 -0.011 0.000 0.494 141 M C 0.105 176.382 176.300 -0.037 0.000 1.804 141 M CA 0.279 55.551 55.300 -0.047 0.000 0.670 141 M CB -0.056 32.533 32.600 -0.019 0.000 1.466 141 M HN 1.426 nan 8.290 nan 0.000 0.548 142 G N 0.706 109.436 108.800 -0.117 0.000 2.690 142 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.686 142 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.686 142 G C -1.343 173.492 174.900 -0.109 0.000 1.277 142 G CA -0.970 44.082 45.100 -0.080 0.000 0.799 142 G HN 0.514 nan 8.290 nan 0.000 0.613 143 W N 1.390 122.775 121.300 0.141 0.000 2.272 143 W HA 0.533 5.185 4.660 -0.013 0.000 0.318 143 W C 0.990 177.570 176.519 0.101 0.000 1.255 143 W CA -0.543 56.875 57.345 0.121 0.000 1.200 143 W CB 0.760 30.285 29.460 0.108 0.000 1.170 143 W HN 0.503 nan 8.180 nan 0.000 0.549 144 E N 1.626 122.023 120.200 0.329 0.000 2.409 144 E HA 0.216 4.559 4.350 -0.011 0.000 0.257 144 E C 0.257 176.974 176.600 0.196 0.000 1.150 144 E CA -0.119 56.406 56.400 0.209 0.000 0.942 144 E CB 0.414 30.195 29.700 0.135 0.000 0.979 144 E HN 0.504 nan 8.360 nan 0.000 0.447 145 A N 1.796 124.691 122.820 0.125 0.000 2.561 145 A HA 0.162 4.475 4.320 -0.011 0.000 0.234 145 A C 0.091 177.705 177.584 0.049 0.000 1.055 145 A CA 0.271 52.358 52.037 0.083 0.000 0.756 145 A CB 0.177 19.214 19.000 0.061 0.000 0.986 145 A HN 0.413 nan 8.150 nan 0.000 0.505 146 S N 0.264 115.969 115.700 0.009 0.000 2.607 146 S HA 0.656 5.120 4.470 -0.011 0.000 0.303 146 S C -0.293 174.275 174.600 -0.053 0.000 1.086 146 S CA -0.578 57.600 58.200 -0.036 0.000 0.995 146 S CB 1.832 64.975 63.200 -0.096 0.000 1.084 146 S HN 0.680 nan 8.310 nan 0.000 0.507 147 S N 1.706 117.367 115.700 -0.064 0.000 2.594 147 S HA 0.277 4.740 4.470 -0.011 0.000 0.322 147 S C -0.626 173.914 174.600 -0.100 0.000 1.085 147 S CA -0.641 57.514 58.200 -0.074 0.000 1.116 147 S CB 0.853 64.021 63.200 -0.053 0.000 0.979 147 S HN 0.704 nan 8.310 nan 0.000 0.465 148 E N 3.282 123.404 120.200 -0.130 0.000 2.089 148 E HA 0.172 4.515 4.350 -0.011 0.000 0.284 148 E C -0.456 176.047 176.600 -0.161 0.000 1.023 148 E CA -0.546 55.767 56.400 -0.145 0.000 0.819 148 E CB 0.468 30.066 29.700 -0.170 0.000 1.076 148 E HN 0.422 nan 8.360 nan 0.000 0.396 149 R N 4.587 125.024 120.500 -0.105 0.000 2.248 149 R HA 0.228 4.562 4.340 -0.011 0.000 0.328 149 R C -0.149 176.125 176.300 -0.044 0.000 1.067 149 R CA -0.253 55.799 56.100 -0.080 0.000 0.924 149 R CB 0.652 30.936 30.300 -0.027 0.000 1.013 149 R HN 0.420 nan 8.270 nan 0.000 0.454 150 M N 4.211 123.713 119.600 -0.163 0.000 2.363 150 M HA 0.342 4.815 4.480 -0.011 0.000 0.343 150 M C -0.634 175.713 176.300 0.078 0.000 1.165 150 M CA -0.799 54.401 55.300 -0.168 0.000 1.046 150 M CB 1.211 33.483 32.600 -0.547 0.000 1.648 150 M HN 0.522 nan 8.290 nan 0.000 0.452 151 Y N 0.460 120.715 120.300 -0.074 0.000 2.558 151 Y HA 0.755 5.298 4.550 -0.011 0.000 0.333 151 Y C -3.185 172.675 175.900 -0.065 0.000 1.125 151 Y CA -2.504 55.572 58.100 -0.040 0.000 1.039 151 Y CB 0.608 39.048 38.460 -0.035 0.000 1.331 151 Y HN 0.435 nan 8.280 nan 0.000 0.456 152 P HA 0.324 nan 4.420 nan 0.000 0.279 152 P C -1.173 176.100 177.300 -0.046 0.000 1.239 152 P CA 0.045 63.076 63.100 -0.116 0.000 0.789 152 P CB 2.210 33.869 31.700 -0.069 0.000 0.933 153 E N 1.174 121.304 120.200 -0.117 0.000 2.381 153 E HA 0.171 4.514 4.350 -0.011 0.000 0.286 153 E C -0.999 175.567 176.600 -0.057 0.000 0.960 153 E CA -0.437 55.940 56.400 -0.038 0.000 0.793 153 E CB 0.718 30.412 29.700 -0.010 0.000 1.225 153 E HN 0.260 nan 8.360 nan 0.000 0.420 154 D N 2.855 123.242 120.400 -0.022 0.000 2.837 154 D HA -0.206 4.427 4.640 -0.011 0.000 0.230 154 D C 0.678 176.963 176.300 -0.025 0.000 1.152 154 D CA 2.002 55.991 54.000 -0.018 0.000 0.736 154 D CB -1.382 39.408 40.800 -0.016 0.000 1.084 154 D HN 1.026 nan 8.370 nan 0.000 0.429 155 G N -1.772 107.007 108.800 -0.034 0.000 2.155 155 G HA2 -0.022 3.931 3.960 -0.011 0.000 0.257 155 G HA3 -0.022 3.931 3.960 -0.011 0.000 0.257 155 G C 0.388 175.263 174.900 -0.041 0.000 0.983 155 G CA 0.885 45.968 45.100 -0.028 0.000 0.676 155 G HN 1.232 nan 8.290 nan 0.000 0.528 156 A N -1.330 121.429 122.820 -0.101 0.000 2.437 156 A HA 0.937 5.250 4.320 -0.011 0.000 0.288 156 A C -0.794 176.593 177.584 -0.329 0.000 1.201 156 A CA -0.575 51.379 52.037 -0.138 0.000 0.795 156 A CB 1.675 20.642 19.000 -0.053 0.000 1.359 156 A HN 1.362 nan 8.150 nan 0.000 0.435 157 L N 0.539 121.534 121.223 -0.381 0.000 2.305 157 L HA 0.519 4.852 4.340 -0.011 0.000 0.284 157 L C -0.461 176.303 176.870 -0.177 0.000 1.013 157 L CA -0.061 54.538 54.840 -0.402 0.000 0.819 157 L CB 1.037 42.714 42.059 -0.636 0.000 1.227 157 L HN 0.636 nan 8.230 nan 0.000 0.417 158 K N 3.590 123.763 120.400 -0.379 0.000 2.164 158 K HA 0.786 5.099 4.320 -0.011 0.000 0.258 158 K C -0.311 176.117 176.600 -0.287 0.000 0.951 158 K CA -0.745 55.295 56.287 -0.411 0.000 0.844 158 K CB 1.865 33.893 32.500 -0.786 0.000 1.099 158 K HN 0.804 nan 8.250 nan 0.000 0.435 159 G N 1.798 110.553 108.800 -0.075 0.000 2.542 159 G HA2 0.421 4.374 3.960 -0.011 0.000 0.311 159 G HA3 0.421 4.374 3.960 -0.011 0.000 0.311 159 G C -1.147 173.736 174.900 -0.028 0.000 1.298 159 G CA -0.454 44.645 45.100 -0.002 0.000 0.973 159 G HN 0.525 nan 8.290 nan 0.000 0.487 160 E N 0.566 120.764 120.200 -0.003 0.000 2.248 160 E HA 0.568 4.911 4.350 -0.011 0.000 0.267 160 E C -0.906 175.654 176.600 -0.066 0.000 0.877 160 E CA -0.580 55.806 56.400 -0.023 0.000 0.759 160 E CB 2.790 32.510 29.700 0.032 0.000 1.182 160 E HN 0.416 nan 8.360 nan 0.000 0.418 161 I N 1.323 121.833 120.570 -0.101 0.000 2.656 161 I HA 0.321 4.484 4.170 -0.011 0.000 0.292 161 I C -0.589 175.454 176.117 -0.122 0.000 1.144 161 I CA -0.941 60.286 61.300 -0.121 0.000 1.038 161 I CB 2.271 40.168 38.000 -0.171 0.000 1.244 161 I HN 0.242 nan 8.210 nan 0.000 0.420 162 K N 6.997 127.339 120.400 -0.096 0.000 2.266 162 K HA 0.548 4.861 4.320 -0.011 0.000 0.274 162 K C -0.920 175.639 176.600 -0.068 0.000 1.090 162 K CA -0.395 55.841 56.287 -0.084 0.000 0.925 162 K CB 0.682 33.148 32.500 -0.057 0.000 1.225 162 K HN 0.631 nan 8.250 nan 0.000 0.458 163 M N 3.045 122.593 119.600 -0.086 0.000 2.314 163 M HA 0.323 4.796 4.480 -0.011 0.000 0.342 163 M C -0.038 176.384 176.300 0.203 0.000 1.171 163 M CA -0.372 54.926 55.300 -0.003 0.000 1.098 163 M CB 1.482 33.939 32.600 -0.239 0.000 1.559 163 M HN 0.403 nan 8.290 nan 0.000 0.459 164 R N 2.362 123.075 120.500 0.356 0.000 2.483 164 R HA 0.504 4.837 4.340 -0.011 0.000 0.303 164 R C -1.997 174.525 176.300 0.369 0.000 0.987 164 R CA -0.745 55.535 56.100 0.300 0.000 0.881 164 R CB 1.262 31.639 30.300 0.129 0.000 1.177 164 R HN 0.567 nan 8.270 nan 0.000 0.451 165 L N 4.320 125.646 121.223 0.171 0.000 2.275 165 L HA 0.406 4.739 4.340 -0.011 0.000 0.288 165 L C -0.517 176.378 176.870 0.041 0.000 1.046 165 L CA -0.119 54.616 54.840 -0.175 0.000 0.805 165 L CB 1.199 42.985 42.059 -0.455 0.000 1.193 165 L HN 0.538 nan 8.230 nan 0.000 0.426 166 K N 5.430 125.843 120.400 0.021 0.000 2.326 166 K HA 0.382 4.695 4.320 -0.011 0.000 0.275 166 K C -0.973 175.610 176.600 -0.030 0.000 1.018 166 K CA -0.208 56.118 56.287 0.064 0.000 0.962 166 K CB 0.660 33.200 32.500 0.067 0.000 0.953 166 K HN 0.532 nan 8.250 nan 0.000 0.475 167 L N 2.137 123.330 121.223 -0.049 0.000 2.329 167 L HA 0.143 4.476 4.340 -0.011 0.000 0.279 167 L C 1.554 178.379 176.870 -0.075 0.000 1.014 167 L CA -0.592 54.200 54.840 -0.080 0.000 0.814 167 L CB 1.569 43.577 42.059 -0.086 0.000 1.257 167 L HN 0.593 nan 8.230 nan 0.000 0.424 168 K N 1.076 121.433 120.400 -0.071 0.000 2.034 168 K HA -0.190 4.123 4.320 -0.011 0.000 0.214 168 K C 0.808 177.378 176.600 -0.050 0.000 1.051 168 K CA 2.199 58.455 56.287 -0.051 0.000 0.931 168 K CB -0.195 32.275 32.500 -0.050 0.000 0.715 168 K HN 0.767 nan 8.250 nan 0.000 0.446 169 D N -0.602 119.762 120.400 -0.059 0.000 2.328 169 D HA 0.274 4.907 4.640 -0.011 0.000 0.221 169 D C 0.586 176.851 176.300 -0.057 0.000 1.072 169 D CA 1.005 54.974 54.000 -0.051 0.000 0.850 169 D CB 0.362 41.132 40.800 -0.050 0.000 0.922 169 D HN 0.631 nan 8.370 nan 0.000 0.516 170 G N -0.833 107.922 108.800 -0.075 0.000 2.697 170 G HA2 0.457 4.411 3.960 -0.011 0.000 0.684 170 G HA3 0.457 4.411 3.960 -0.011 0.000 0.684 170 G C 0.163 174.985 174.900 -0.130 0.000 1.274 170 G CA -0.371 44.671 45.100 -0.096 0.000 0.806 170 G HN 0.597 nan 8.290 nan 0.000 0.644 171 G N 0.749 109.413 108.800 -0.228 0.000 2.698 171 G HA2 0.382 4.335 3.960 -0.011 0.000 0.225 171 G HA3 0.382 4.335 3.960 -0.011 0.000 0.225 171 G C -0.466 174.215 174.900 -0.365 0.000 1.345 171 G CA 0.537 45.457 45.100 -0.301 0.000 0.871 171 G HN 2.115 nan 8.290 nan 0.000 0.540 172 H N -1.804 117.310 119.070 0.072 0.000 2.894 172 H HA 0.693 5.242 4.556 -0.012 0.000 0.368 172 H C -1.168 174.277 175.328 0.194 0.000 1.181 172 H CA -0.550 55.563 56.048 0.107 0.000 1.146 172 H CB 2.040 31.862 29.762 0.100 0.000 1.839 172 H HN 0.759 nan 8.280 nan 0.000 0.557 173 Y N 1.527 121.910 120.300 0.138 0.000 2.346 173 Y HA 0.391 4.934 4.550 -0.012 0.000 0.332 173 Y C -0.729 175.297 175.900 0.209 0.000 0.985 173 Y CA -1.016 57.173 58.100 0.148 0.000 1.112 173 Y CB 1.425 39.949 38.460 0.107 0.000 1.170 173 Y HN 0.827 nan 8.280 nan 0.000 0.447 174 T N 1.443 115.981 114.554 -0.026 0.000 2.945 174 T HA 0.748 5.091 4.350 -0.011 0.000 0.286 174 T C -0.628 173.934 174.700 -0.229 0.000 1.025 174 T CA -0.836 61.232 62.100 -0.053 0.000 1.039 174 T CB 1.692 70.559 68.868 -0.002 0.000 1.068 174 T HN 0.564 nan 8.240 nan 0.000 0.497 175 S N 0.598 116.158 115.700 -0.233 0.000 2.547 175 S HA 0.434 4.898 4.470 -0.011 0.000 0.281 175 S C -1.355 173.057 174.600 -0.313 0.000 1.118 175 S CA -0.729 57.176 58.200 -0.492 0.000 0.947 175 S CB 1.183 63.803 63.200 -0.967 0.000 1.053 175 S HN 0.710 nan 8.310 nan 0.000 0.482 176 E N 2.568 122.601 120.200 -0.280 0.000 2.167 176 E HA 0.405 4.748 4.350 -0.011 0.000 0.284 176 E C -0.836 175.635 176.600 -0.215 0.000 1.016 176 E CA -0.359 55.925 56.400 -0.193 0.000 0.817 176 E CB 1.548 31.169 29.700 -0.131 0.000 1.080 176 E HN 0.387 nan 8.360 nan 0.000 0.397 177 V N 3.668 123.466 119.914 -0.193 0.000 2.540 177 V HA 0.400 4.513 4.120 -0.011 0.000 0.302 177 V C -0.062 175.947 176.094 -0.142 0.000 1.035 177 V CA -0.838 61.346 62.300 -0.194 0.000 0.873 177 V CB 1.848 33.525 31.823 -0.244 0.000 0.992 177 V HN 0.458 nan 8.190 nan 0.000 0.428 178 K N 2.490 122.814 120.400 -0.127 0.000 2.397 178 K HA 0.758 5.071 4.320 -0.011 0.000 0.253 178 K C -1.027 175.485 176.600 -0.146 0.000 0.932 178 K CA -0.586 55.635 56.287 -0.110 0.000 0.795 178 K CB 2.422 34.878 32.500 -0.074 0.000 1.159 178 K HN 0.721 nan 8.250 nan 0.000 0.424 179 T N 1.105 115.536 114.554 -0.204 0.000 2.893 179 T HA 0.343 4.686 4.350 -0.011 0.000 0.293 179 T C -0.663 173.810 174.700 -0.380 0.000 1.027 179 T CA -0.657 61.232 62.100 -0.351 0.000 0.988 179 T CB 1.786 70.263 68.868 -0.651 0.000 1.043 179 T HN 0.351 nan 8.240 nan 0.000 0.461 180 T N 3.118 117.475 114.554 -0.328 0.000 2.770 180 T HA 0.478 4.821 4.350 -0.011 0.000 0.283 180 T C -1.042 173.548 174.700 -0.184 0.000 0.988 180 T CA -0.473 61.498 62.100 -0.216 0.000 0.957 180 T CB 0.116 68.925 68.868 -0.098 0.000 0.930 180 T HN 0.415 nan 8.240 nan 0.000 0.443 181 Y N 2.223 122.594 120.300 0.118 0.000 2.328 181 Y HA 0.643 5.186 4.550 -0.012 0.000 0.337 181 Y C 0.428 176.493 175.900 0.274 0.000 1.008 181 Y CA -1.073 57.201 58.100 0.288 0.000 1.129 181 Y CB 1.149 39.803 38.460 0.324 0.000 1.185 181 Y HN 0.256 nan 8.280 nan 0.000 0.476 182 K N 2.623 123.304 120.400 0.468 0.000 2.545 182 K HA 0.707 5.020 4.320 -0.011 0.000 0.252 182 K C -0.843 175.927 176.600 0.283 0.000 0.948 182 K CA -0.633 55.860 56.287 0.345 0.000 0.827 182 K CB 1.055 33.667 32.500 0.187 0.000 1.128 182 K HN 0.717 nan 8.250 nan 0.000 0.429 183 A N 3.633 126.536 122.820 0.139 0.000 2.466 183 A HA 0.172 4.485 4.320 -0.011 0.000 0.238 183 A C 0.446 178.027 177.584 -0.004 0.000 1.074 183 A CA 0.171 52.153 52.037 -0.092 0.000 0.774 183 A CB 0.244 18.968 19.000 -0.459 0.000 1.015 183 A HN 0.838 nan 8.150 nan 0.000 0.498 184 K N 0.204 120.587 120.400 -0.028 0.000 2.366 184 K HA -0.030 4.283 4.320 -0.011 0.000 0.198 184 K C 0.290 176.878 176.600 -0.021 0.000 1.044 184 K CA 1.165 57.443 56.287 -0.014 0.000 0.973 184 K CB -0.060 32.429 32.500 -0.020 0.000 0.767 184 K HN 0.760 nan 8.250 nan 0.000 0.475 185 K N 0.679 121.052 120.400 -0.044 0.000 2.375 185 K HA 0.395 4.708 4.320 -0.011 0.000 0.249 185 K C -3.098 173.478 176.600 -0.039 0.000 0.942 185 K CA -2.467 53.799 56.287 -0.036 0.000 0.806 185 K CB 1.475 33.950 32.500 -0.041 0.000 1.227 185 K HN -0.362 nan 8.250 nan 0.000 0.430 186 P HA -0.085 nan 4.420 nan 0.000 0.262 186 P C -0.646 176.638 177.300 -0.027 0.000 1.182 186 P CA -0.299 62.800 63.100 -0.001 0.000 0.761 186 P CB 0.656 32.359 31.700 0.005 0.000 0.795 187 V N 1.059 120.964 119.914 -0.015 0.000 3.159 187 V HA 0.546 4.659 4.120 -0.011 0.000 0.308 187 V C -0.647 175.481 176.094 0.056 0.000 1.190 187 V CA -1.347 60.928 62.300 -0.041 0.000 1.037 187 V CB 2.088 33.808 31.823 -0.171 0.000 1.060 187 V HN 0.228 nan 8.190 nan 0.000 0.437 188 Q N 1.600 121.413 119.800 0.021 0.000 2.274 188 Q HA 0.374 4.707 4.340 -0.011 0.000 0.280 188 Q C -0.848 175.193 176.000 0.068 0.000 1.047 188 Q CA 0.640 56.458 55.803 0.026 0.000 0.907 188 Q CB 0.159 28.890 28.738 -0.011 0.000 1.171 188 Q HN 0.769 nan 8.270 nan 0.000 0.381 189 L N 7.686 128.914 121.223 0.009 0.000 2.375 189 L HA 0.513 4.846 4.340 -0.011 0.000 0.271 189 L C -1.722 175.088 176.870 -0.100 0.000 1.107 189 L CA -1.970 52.806 54.840 -0.106 0.000 0.806 189 L CB 0.980 42.934 42.059 -0.175 0.000 1.146 189 L HN 0.732 nan 8.230 nan 0.000 0.447 190 P HA 0.167 nan 4.420 nan 0.000 0.277 190 P C -0.214 177.069 177.300 -0.028 0.000 1.271 190 P CA -0.372 62.664 63.100 -0.107 0.000 0.795 190 P CB 0.719 32.309 31.700 -0.182 0.000 1.101 191 G N -0.789 108.022 108.800 0.017 0.000 2.508 191 G HA2 0.460 4.414 3.960 -0.011 0.000 0.278 191 G HA3 0.460 4.414 3.960 -0.011 0.000 0.278 191 G C -0.404 174.605 174.900 0.181 0.000 1.389 191 G CA -0.370 44.779 45.100 0.081 0.000 1.050 191 G HN 0.662 nan 8.290 nan 0.000 0.522 192 A N -0.898 122.034 122.820 0.187 0.000 2.462 192 A HA 0.610 4.923 4.320 -0.011 0.000 0.243 192 A C -0.384 177.392 177.584 0.320 0.000 1.076 192 A CA 0.344 52.515 52.037 0.223 0.000 0.773 192 A CB -0.429 18.653 19.000 0.137 0.000 1.010 192 A HN 1.453 nan 8.150 nan 0.000 0.493 193 Y N -1.073 119.253 120.300 0.044 0.000 2.871 193 Y HA 0.764 5.307 4.550 -0.012 0.000 0.331 193 Y C -1.227 174.673 175.900 -0.001 0.000 1.378 193 Y CA -1.565 56.541 58.100 0.011 0.000 1.079 193 Y CB 0.980 39.406 38.460 -0.056 0.000 1.441 193 Y HN 0.461 nan 8.280 nan 0.000 0.446 194 I N 1.967 122.468 120.570 -0.115 0.000 2.608 194 I HA 0.547 4.710 4.170 -0.011 0.000 0.295 194 I C -1.257 174.734 176.117 -0.209 0.000 1.049 194 I CA -1.357 59.822 61.300 -0.202 0.000 1.063 194 I CB 2.297 40.257 38.000 -0.067 0.000 1.248 194 I HN 0.432 nan 8.210 nan 0.000 0.424 195 V N 4.182 123.942 119.914 -0.256 0.000 2.357 195 V HA 0.494 4.607 4.120 -0.011 0.000 0.284 195 V C 0.565 176.585 176.094 -0.124 0.000 1.018 195 V CA -0.558 61.633 62.300 -0.182 0.000 0.841 195 V CB 1.337 33.027 31.823 -0.221 0.000 0.991 195 V HN 0.902 nan 8.190 nan 0.000 0.437 196 G N 5.443 114.196 108.800 -0.079 0.000 2.339 196 G HA2 0.688 4.641 3.960 -0.011 0.000 0.287 196 G HA3 0.688 4.641 3.960 -0.011 0.000 0.287 196 G C -0.744 174.129 174.900 -0.044 0.000 1.163 196 G CA -0.258 44.813 45.100 -0.049 0.000 0.872 196 G HN 0.620 nan 8.290 nan 0.000 0.464 197 I N 1.212 121.757 120.570 -0.042 0.000 2.582 197 I HA 0.477 4.640 4.170 -0.011 0.000 0.292 197 I C -0.499 175.623 176.117 0.008 0.000 1.066 197 I CA -1.059 60.218 61.300 -0.039 0.000 1.053 197 I CB 2.810 40.755 38.000 -0.092 0.000 1.241 197 I HN 0.323 nan 8.210 nan 0.000 0.421 198 K N 6.234 126.660 120.400 0.044 0.000 2.507 198 K HA 0.664 4.977 4.320 -0.011 0.000 0.251 198 K C -2.099 174.581 176.600 0.133 0.000 0.943 198 K CA -0.387 55.961 56.287 0.100 0.000 0.794 198 K CB 1.911 34.487 32.500 0.126 0.000 1.188 198 K HN 0.632 nan 8.250 nan 0.000 0.428 199 L N 3.113 124.441 121.223 0.175 0.000 2.365 199 L HA 0.677 5.010 4.340 -0.011 0.000 0.273 199 L C -1.507 175.541 176.870 0.297 0.000 1.000 199 L CA -0.298 54.675 54.840 0.222 0.000 0.819 199 L CB 1.591 43.769 42.059 0.197 0.000 1.284 199 L HN 0.705 nan 8.230 nan 0.000 0.418 200 D N 5.567 126.152 120.400 0.307 0.000 2.879 200 D HA 0.361 4.994 4.640 -0.011 0.000 0.236 200 D C -0.551 175.917 176.300 0.280 0.000 1.171 200 D CA -0.303 53.865 54.000 0.280 0.000 0.868 200 D CB 2.861 43.798 40.800 0.227 0.000 1.598 200 D HN 0.445 nan 8.370 nan 0.000 0.497 201 I N 1.995 122.724 120.570 0.265 0.000 2.494 201 I HA -0.047 4.117 4.170 -0.011 0.000 0.289 201 I C 1.927 178.143 176.117 0.164 0.000 1.106 201 I CA 0.337 61.771 61.300 0.223 0.000 1.369 201 I CB 0.598 38.739 38.000 0.235 0.000 1.410 201 I HN 0.434 nan 8.210 nan 0.000 0.523 202 T N 0.464 115.093 114.554 0.126 0.000 3.051 202 T HA 0.071 4.414 4.350 -0.011 0.000 0.255 202 T C 0.669 175.373 174.700 0.007 0.000 1.085 202 T CA -0.119 62.020 62.100 0.064 0.000 1.109 202 T CB 0.343 69.245 68.868 0.058 0.000 0.921 202 T HN 0.467 nan 8.240 nan 0.000 0.488 203 S N 0.769 116.465 115.700 -0.006 0.000 2.533 203 S HA 0.583 5.047 4.470 -0.011 0.000 0.271 203 S C -1.780 172.757 174.600 -0.105 0.000 1.143 203 S CA -0.880 57.259 58.200 -0.101 0.000 0.891 203 S CB 1.229 64.369 63.200 -0.100 0.000 1.105 203 S HN 0.851 nan 8.310 nan 0.000 0.468 204 H N 0.759 119.681 119.070 -0.247 0.000 3.046 204 H HA 0.674 5.224 4.556 -0.010 0.000 0.361 204 H C -0.558 174.546 175.328 -0.373 0.000 1.235 204 H CA -1.046 54.775 56.048 -0.378 0.000 1.146 204 H CB 0.376 29.773 29.762 -0.609 0.000 1.859 204 H HN 0.545 nan 8.280 nan 0.000 0.548 205 N N 0.562 119.122 118.700 -0.233 0.000 2.405 205 N HA 0.061 4.794 4.740 -0.011 0.000 0.269 205 N C 0.521 175.934 175.510 -0.160 0.000 1.249 205 N CA -0.390 52.537 53.050 -0.204 0.000 0.974 205 N CB 0.466 38.870 38.487 -0.137 0.000 1.204 205 N HN 0.885 nan 8.380 nan 0.000 0.565 206 E N -1.166 118.961 120.200 -0.121 0.000 2.118 206 E HA -0.196 4.147 4.350 -0.011 0.000 0.195 206 E C -0.060 176.525 176.600 -0.025 0.000 0.992 206 E CA 1.641 57.996 56.400 -0.074 0.000 0.804 206 E CB -0.126 29.546 29.700 -0.047 0.000 0.741 206 E HN 0.771 nan 8.360 nan 0.000 0.458 207 D N -1.556 118.837 120.400 -0.011 0.000 2.368 207 D HA -0.080 4.553 4.640 -0.011 0.000 0.218 207 D C -0.399 175.994 176.300 0.155 0.000 1.112 207 D CA -0.432 53.611 54.000 0.070 0.000 0.834 207 D CB -0.488 40.329 40.800 0.029 0.000 0.953 207 D HN 0.127 nan 8.370 nan 0.000 0.505 208 Y N 0.106 120.357 120.300 -0.081 0.000 3.721 208 Y HA -0.302 4.243 4.550 -0.009 0.000 0.218 208 Y C 1.676 177.465 175.900 -0.186 0.000 1.188 208 Y CA 0.937 58.923 58.100 -0.190 0.000 1.607 208 Y CB -2.765 35.547 38.460 -0.246 0.000 1.496 208 Y HN 0.318 nan 8.280 nan 0.000 0.626 209 T N -3.151 111.395 114.554 -0.013 0.000 3.088 209 T HA 0.293 4.637 4.350 -0.011 0.000 0.259 209 T C 0.508 175.168 174.700 -0.066 0.000 1.122 209 T CA 0.608 62.703 62.100 -0.008 0.000 1.095 209 T CB 0.437 69.315 68.868 0.016 0.000 0.930 209 T HN 0.344 nan 8.240 nan 0.000 0.508 210 I N 1.572 122.058 120.570 -0.140 0.000 2.468 210 I HA 0.513 4.676 4.170 -0.011 0.000 0.285 210 I C -1.309 174.647 176.117 -0.269 0.000 1.039 210 I CA -1.207 59.991 61.300 -0.170 0.000 1.074 210 I CB 2.523 40.456 38.000 -0.111 0.000 1.228 210 I HN -0.121 nan 8.210 nan 0.000 0.436 211 V N 5.634 125.323 119.914 -0.374 0.000 2.638 211 V HA 0.395 4.508 4.120 -0.011 0.000 0.306 211 V C -0.417 175.537 176.094 -0.234 0.000 1.052 211 V CA -0.671 61.359 62.300 -0.450 0.000 0.885 211 V CB 2.277 33.422 31.823 -1.129 0.000 0.999 211 V HN 0.663 nan 8.190 nan 0.000 0.424 212 E N 3.999 124.131 120.200 -0.114 0.000 2.179 212 E HA 0.640 4.983 4.350 -0.011 0.000 0.275 212 E C -0.961 175.684 176.600 0.076 0.000 0.945 212 E CA -0.670 55.723 56.400 -0.010 0.000 0.792 212 E CB 2.074 31.772 29.700 -0.003 0.000 1.125 212 E HN 0.786 nan 8.360 nan 0.000 0.397 213 Q N 2.045 121.938 119.800 0.156 0.000 2.389 213 Q HA 0.468 4.801 4.340 -0.011 0.000 0.277 213 Q C -1.590 174.579 176.000 0.281 0.000 1.082 213 Q CA -1.064 54.887 55.803 0.246 0.000 0.810 213 Q CB 1.962 30.898 28.738 0.329 0.000 1.374 213 Q HN 0.615 nan 8.270 nan 0.000 0.422 214 Y N 0.599 120.994 120.300 0.157 0.000 2.393 214 Y HA 0.483 5.026 4.550 -0.012 0.000 0.341 214 Y C -1.123 174.870 175.900 0.155 0.000 0.988 214 Y CA -0.572 57.616 58.100 0.147 0.000 1.078 214 Y CB 2.023 40.551 38.460 0.113 0.000 1.203 214 Y HN 0.846 nan 8.280 nan 0.000 0.453 215 E N 5.322 125.320 120.200 -0.336 0.000 2.293 215 E HA 0.427 4.770 4.350 -0.011 0.000 0.270 215 E C -1.742 174.633 176.600 -0.375 0.000 0.879 215 E CA -1.122 55.156 56.400 -0.203 0.000 0.756 215 E CB 1.819 31.474 29.700 -0.075 0.000 1.208 215 E HN 0.746 nan 8.360 nan 0.000 0.428 216 R N 1.947 122.379 120.500 -0.114 0.000 2.534 216 R HA 0.735 5.069 4.340 -0.011 0.000 0.301 216 R C -1.940 174.369 176.300 0.015 0.000 0.961 216 R CA -0.338 55.766 56.100 0.006 0.000 0.871 216 R CB 1.878 32.259 30.300 0.135 0.000 1.170 216 R HN 0.432 nan 8.270 nan 0.000 0.446 217 A N 3.337 126.168 122.820 0.017 0.000 2.459 217 A HA 0.559 4.872 4.320 -0.011 0.000 0.296 217 A C -1.531 176.040 177.584 -0.021 0.000 1.039 217 A CA -0.619 51.403 52.037 -0.026 0.000 0.698 217 A CB 1.488 20.443 19.000 -0.074 0.000 1.261 217 A HN 0.766 nan 8.150 nan 0.000 0.405 218 E N 1.962 122.136 120.200 -0.043 0.000 2.278 218 E HA 0.542 4.885 4.350 -0.011 0.000 0.272 218 E C 0.041 176.586 176.600 -0.092 0.000 0.890 218 E CA -0.544 55.824 56.400 -0.053 0.000 0.770 218 E CB 1.719 31.422 29.700 0.005 0.000 1.212 218 E HN 0.974 nan 8.360 nan 0.000 0.415 219 G N 3.246 111.941 108.800 -0.175 0.000 2.444 219 G HA2 0.518 4.471 3.960 -0.011 0.000 0.268 219 G HA3 0.518 4.471 3.960 -0.011 0.000 0.268 219 G C -0.610 174.271 174.900 -0.032 0.000 1.203 219 G CA -0.437 44.613 45.100 -0.083 0.000 0.835 219 G HN 0.620 nan 8.290 nan 0.000 0.543 220 R N 0.247 120.769 120.500 0.038 0.000 2.710 220 R HA 0.346 4.680 4.340 -0.011 0.000 0.270 220 R C -1.099 175.206 176.300 0.008 0.000 1.021 220 R CA -1.032 55.065 56.100 -0.005 0.000 0.889 220 R CB 1.002 31.320 30.300 0.031 0.000 1.243 220 R HN 0.498 nan 8.270 nan 0.000 0.464 221 H N 0.831 119.957 119.070 0.093 0.000 2.790 221 H HA 0.136 4.685 4.556 -0.011 0.000 0.358 221 H C 0.221 175.593 175.328 0.074 0.000 1.103 221 H CA 0.460 56.563 56.048 0.092 0.000 1.426 221 H CB 1.163 30.956 29.762 0.052 0.000 1.424 221 H HN 0.533 nan 8.280 nan 0.000 0.599 222 S N 0.000 115.832 115.700 0.221 0.000 2.498 222 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 222 S CA 0.000 58.272 58.200 0.120 0.000 1.107 222 S CB 0.000 63.259 63.200 0.099 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517