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 1sb7_1_B DATA FIRST_RESID -4 DATA SEQUENCE PRGSXXIEFD NLTYLHGKPQ GTGLLKANPE DFVVVEDLGF EPDGEGEHIL DATA SEQUENCE VRILKNGCNT RFVADALAKF LKIHAREVSF AGQKDKHAVT EQWLCARVPG DATA SEQUENCE KEXPDLSAFQ LEGCQVLEYA RHKRKLRLGA LKGNAFTLVL REVSNRDDVE DATA SEQUENCE QRLIDICVKG VPNYFGAQRF GIGGSNLQGA QRWAQTNTPV RDRNKRSFWL DATA SEQUENCE SAARSALFNQ IVAERLKKAD VNQVVDGDAL QLAGRGSWFV ATTEELAELQ DATA SEQUENCE RRVNDKELXI TAALPGSGEW GTQREALAFE QAAVAAETEL QALLVREKVE DATA SEQUENCE AARRAXLLYP QQLSWNWWDD VTVEIRFWLP AGSFATSVVR ELINT 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 -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.288 177.300 -0.020 0.000 1.155 -4 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 -4 P CB 0.000 31.692 31.700 -0.014 0.000 0.726 -3 R N 1.494 121.982 120.500 -0.021 0.000 2.421 -3 R HA 0.493 4.832 4.340 -0.002 0.000 0.305 -3 R C 0.697 176.979 176.300 -0.031 0.000 1.039 -3 R CA 0.435 56.520 56.100 -0.025 0.000 1.003 -3 R CB 0.319 30.605 30.300 -0.024 0.000 0.959 -3 R HN 0.613 nan 8.270 nan 0.000 0.427 -2 G N 2.013 110.791 108.800 -0.036 0.000 2.535 -2 G HA2 0.115 4.074 3.960 -0.002 0.000 0.282 -2 G HA3 0.115 4.074 3.960 -0.002 0.000 0.282 -2 G C -0.292 174.578 174.900 -0.049 0.000 1.350 -2 G CA -0.355 44.718 45.100 -0.045 0.000 1.039 -2 G HN 0.765 nan 8.290 nan 0.000 0.509 3 E N 4.263 124.369 120.200 -0.156 0.000 2.392 3 E HA 0.190 4.538 4.350 -0.002 0.000 0.259 3 E C 0.387 176.879 176.600 -0.180 0.000 1.108 3 E CA -0.092 56.219 56.400 -0.149 0.000 0.916 3 E CB 0.766 30.410 29.700 -0.094 0.000 0.989 3 E HN 0.561 nan 8.360 nan 0.000 0.432 4 F N 0.842 120.616 119.950 -0.294 0.000 2.065 4 F HA -0.162 4.363 4.527 -0.002 0.000 0.298 4 F C 1.626 177.270 175.800 -0.260 0.000 1.112 4 F CA 2.722 60.534 58.000 -0.314 0.000 1.212 4 F CB 0.041 38.885 39.000 -0.259 0.000 0.975 4 F HN 0.616 nan 8.300 nan 0.000 0.476 5 D N -0.632 119.777 120.400 0.015 0.000 2.350 5 D HA -0.140 4.499 4.640 -0.002 0.000 0.216 5 D C 1.477 177.712 176.300 -0.108 0.000 0.968 5 D CA 0.778 54.766 54.000 -0.019 0.000 0.894 5 D CB -0.374 40.466 40.800 0.067 0.000 0.909 5 D HN 0.265 nan 8.370 nan 0.000 0.520 6 N N -0.492 118.106 118.700 -0.170 0.000 2.236 6 N HA 0.069 4.808 4.740 -0.002 0.000 0.196 6 N C -0.312 175.060 175.510 -0.230 0.000 1.114 6 N CA -0.088 52.876 53.050 -0.143 0.000 0.859 6 N CB 0.216 38.637 38.487 -0.110 0.000 0.982 6 N HN 0.048 nan 8.380 nan 0.000 0.493 7 L N 1.360 122.322 121.223 -0.434 0.000 2.490 7 L HA 0.074 4.412 4.340 -0.002 0.000 0.274 7 L C 0.431 177.070 176.870 -0.385 0.000 1.201 7 L CA -0.037 54.477 54.840 -0.543 0.000 0.869 7 L CB 0.340 41.720 42.059 -1.131 0.000 1.123 7 L HN 0.124 nan 8.230 nan 0.000 0.484 8 T N 1.916 116.374 114.554 -0.159 0.000 2.932 8 T HA 0.107 4.456 4.350 -0.002 0.000 0.312 8 T C -0.352 174.314 174.700 -0.057 0.000 1.071 8 T CA 0.105 62.182 62.100 -0.038 0.000 1.128 8 T CB 0.114 68.992 68.868 0.017 0.000 0.984 8 T HN 0.155 nan 8.240 nan 0.000 0.549 9 Y N 1.004 121.314 120.300 0.017 0.000 2.419 9 Y HA 0.378 4.927 4.550 -0.002 0.000 0.328 9 Y C 0.851 176.723 175.900 -0.046 0.000 1.162 9 Y CA -1.009 57.101 58.100 0.017 0.000 1.174 9 Y CB 1.033 39.505 38.460 0.020 0.000 1.228 9 Y HN 0.419 nan 8.280 nan 0.000 0.473 10 L N 1.021 122.280 121.223 0.060 0.000 2.168 10 L HA 0.015 4.354 4.340 -0.002 0.000 0.203 10 L C 1.012 177.731 176.870 -0.253 0.000 1.078 10 L CA 1.883 56.619 54.840 -0.173 0.000 0.780 10 L CB -0.458 41.394 42.059 -0.344 0.000 0.939 10 L HN 0.742 nan 8.230 nan 0.000 0.451 11 H N -0.143 118.976 119.070 0.081 0.000 2.505 11 H HA 0.605 5.160 4.556 -0.002 0.000 0.289 11 H C 0.615 175.945 175.328 0.003 0.000 1.052 11 H CA 0.146 56.215 56.048 0.033 0.000 1.156 11 H CB -0.168 29.604 29.762 0.016 0.000 1.507 11 H HN 0.403 nan 8.280 nan 0.000 0.548 12 G N 1.148 110.006 108.800 0.096 0.000 2.716 12 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.686 12 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.686 12 G C -0.508 174.191 174.900 -0.335 0.000 1.337 12 G CA -0.752 44.325 45.100 -0.038 0.000 0.829 12 G HN 0.414 nan 8.290 nan 0.000 0.599 13 K N 1.729 121.750 120.400 -0.633 0.000 2.451 13 K HA 0.309 4.627 4.320 -0.002 0.000 0.280 13 K C -1.673 174.639 176.600 -0.480 0.000 1.020 13 K CA -0.781 54.869 56.287 -1.063 0.000 1.008 13 K CB 0.201 32.301 32.500 -0.668 0.000 0.917 13 K HN 0.278 nan 8.250 nan 0.000 0.478 14 P HA -0.079 nan 4.420 nan 0.000 0.269 14 P C -0.938 176.290 177.300 -0.120 0.000 1.211 14 P CA 0.290 63.291 63.100 -0.165 0.000 0.781 14 P CB 0.400 32.046 31.700 -0.091 0.000 0.877 15 Q N 0.777 120.534 119.800 -0.072 0.000 2.404 15 Q HA 0.494 4.832 4.340 -0.002 0.000 0.368 15 Q C 0.122 176.106 176.000 -0.026 0.000 0.939 15 Q CA -0.379 55.395 55.803 -0.049 0.000 1.099 15 Q CB 0.608 29.321 28.738 -0.042 0.000 1.284 15 Q HN 0.632 nan 8.270 nan 0.000 0.421 16 G N 0.091 108.879 108.800 -0.019 0.000 2.466 16 G HA2 0.408 4.367 3.960 -0.002 0.000 0.291 16 G HA3 0.408 4.367 3.960 -0.002 0.000 0.291 16 G C -0.806 174.101 174.900 0.011 0.000 1.460 16 G CA -0.447 44.655 45.100 0.003 0.000 0.791 16 G HN 0.078 nan 8.290 nan 0.000 0.505 17 T N -2.515 112.053 114.554 0.023 0.000 2.883 17 T HA 0.970 5.319 4.350 -0.002 0.000 0.284 17 T C 0.273 174.994 174.700 0.036 0.000 1.041 17 T CA -0.101 62.015 62.100 0.027 0.000 1.007 17 T CB 2.089 70.971 68.868 0.024 0.000 1.220 17 T HN 2.259 nan 8.240 nan 0.000 0.552 18 G N -0.368 108.452 108.800 0.033 0.000 2.451 18 G HA2 0.520 4.479 3.960 -0.002 0.000 0.292 18 G HA3 0.520 4.479 3.960 -0.002 0.000 0.292 18 G C -2.077 172.839 174.900 0.027 0.000 1.427 18 G CA -1.092 44.026 45.100 0.032 0.000 0.792 18 G HN 0.877 nan 8.290 nan 0.000 0.498 19 L N 0.861 122.096 121.223 0.021 0.000 2.296 19 L HA 0.579 4.917 4.340 -0.002 0.000 0.286 19 L C -0.181 176.704 176.870 0.026 0.000 1.023 19 L CA -0.784 54.068 54.840 0.021 0.000 0.812 19 L CB 1.757 43.828 42.059 0.020 0.000 1.223 19 L HN 0.296 nan 8.230 nan 0.000 0.421 20 L N 4.714 125.958 121.223 0.036 0.000 2.307 20 L HA 0.337 4.675 4.340 -0.002 0.000 0.284 20 L C 0.064 176.963 176.870 0.048 0.000 1.023 20 L CA -0.481 54.398 54.840 0.066 0.000 0.810 20 L CB 1.087 43.191 42.059 0.075 0.000 1.231 20 L HN 0.707 nan 8.230 nan 0.000 0.423 21 K N 2.818 123.274 120.400 0.093 0.000 3.150 21 K HA -0.248 4.070 4.320 -0.002 0.000 0.267 21 K C 1.019 177.632 176.600 0.022 0.000 1.028 21 K CA 0.522 56.844 56.287 0.058 0.000 0.753 21 K CB -1.263 31.203 32.500 -0.058 0.000 1.288 21 K HN 0.822 nan 8.250 nan 0.000 0.473 22 A N 0.515 123.354 122.820 0.033 0.000 1.933 22 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 22 A C 0.758 178.354 177.584 0.020 0.000 1.175 22 A CA 1.181 53.229 52.037 0.018 0.000 0.628 22 A CB 0.057 19.074 19.000 0.029 0.000 0.814 22 A HN 0.485 nan 8.150 nan 0.000 0.444 23 N N -2.149 116.578 118.700 0.045 0.000 2.262 23 N HA 0.343 5.082 4.740 -0.002 0.000 0.295 23 N C -2.605 172.949 175.510 0.075 0.000 1.161 23 N CA -1.578 51.503 53.050 0.051 0.000 0.767 23 N CB 1.505 40.030 38.487 0.063 0.000 1.499 23 N HN -0.241 nan 8.380 nan 0.000 0.476 24 P HA -0.064 nan 4.420 nan 0.000 0.218 24 P C 0.497 177.868 177.300 0.118 0.000 1.149 24 P CA 1.301 64.460 63.100 0.098 0.000 0.817 24 P CB 0.454 32.201 31.700 0.078 0.000 0.785 25 E N -0.762 119.495 120.200 0.095 0.000 2.409 25 E HA -0.123 4.226 4.350 -0.002 0.000 0.198 25 E C 1.032 177.697 176.600 0.108 0.000 1.024 25 E CA 0.846 57.302 56.400 0.093 0.000 0.861 25 E CB -0.834 28.918 29.700 0.085 0.000 0.788 25 E HN 0.312 nan 8.360 nan 0.000 0.521 26 D N -0.914 119.560 120.400 0.124 0.000 2.340 26 D HA 0.017 4.655 4.640 -0.002 0.000 0.220 26 D C -0.621 175.774 176.300 0.158 0.000 1.039 26 D CA 0.309 54.374 54.000 0.107 0.000 0.866 26 D CB 0.120 40.974 40.800 0.090 0.000 0.913 26 D HN 0.091 nan 8.370 nan 0.000 0.523 27 F N 1.146 121.108 119.950 0.019 0.000 2.959 27 F HA 0.240 4.765 4.527 -0.002 0.000 0.379 27 F C -0.972 174.842 175.800 0.024 0.000 1.215 27 F CA -0.725 57.295 58.000 0.033 0.000 1.190 27 F CB 0.933 39.967 39.000 0.056 0.000 1.574 27 F HN -0.410 nan 8.300 nan 0.000 0.575 28 V N 5.168 125.033 119.914 -0.081 0.000 2.427 28 V HA 0.574 4.692 4.120 -0.002 0.000 0.286 28 V C -0.492 175.470 176.094 -0.219 0.000 1.034 28 V CA -0.715 61.538 62.300 -0.079 0.000 0.893 28 V CB 1.652 33.428 31.823 -0.077 0.000 0.982 28 V HN 0.332 nan 8.190 nan 0.000 0.452 29 V N 5.310 125.111 119.914 -0.188 0.000 2.483 29 V HA 0.470 4.589 4.120 -0.002 0.000 0.297 29 V C -0.445 175.468 176.094 -0.302 0.000 1.027 29 V CA -0.603 61.464 62.300 -0.387 0.000 0.855 29 V CB 2.012 33.652 31.823 -0.305 0.000 0.995 29 V HN 0.573 nan 8.190 nan 0.000 0.424 30 V N 3.835 123.542 119.914 -0.345 0.000 2.350 30 V HA 0.346 4.465 4.120 -0.002 0.000 0.285 30 V C 0.276 176.251 176.094 -0.199 0.000 1.014 30 V CA -0.606 61.568 62.300 -0.210 0.000 0.831 30 V CB 1.459 33.202 31.823 -0.134 0.000 1.000 30 V HN 0.982 nan 8.190 nan 0.000 0.433 31 E N 3.221 123.337 120.200 -0.139 0.000 2.413 31 E HA 0.037 4.386 4.350 -0.002 0.000 0.263 31 E C -0.714 175.903 176.600 0.028 0.000 1.015 31 E CA 0.023 56.382 56.400 -0.069 0.000 0.916 31 E CB 0.638 30.351 29.700 0.021 0.000 0.947 31 E HN 0.717 nan 8.360 nan 0.000 0.440 32 D N 4.737 125.155 120.400 0.030 0.000 2.446 32 D HA 0.130 4.769 4.640 -0.002 0.000 0.251 32 D C 0.713 177.027 176.300 0.023 0.000 1.137 32 D CA -0.294 53.768 54.000 0.104 0.000 0.890 32 D CB 0.599 41.583 40.800 0.307 0.000 1.071 32 D HN 0.492 nan 8.370 nan 0.000 0.528 33 L N 2.556 123.697 121.223 -0.137 0.000 2.046 33 L HA 0.055 4.393 4.340 -0.002 0.000 0.208 33 L C 1.857 178.518 176.870 -0.348 0.000 1.077 33 L CA 1.292 55.869 54.840 -0.439 0.000 0.747 33 L CB -0.245 41.121 42.059 -1.155 0.000 0.896 33 L HN 0.743 nan 8.230 nan 0.000 0.432 34 G N -0.374 108.286 108.800 -0.232 0.000 2.176 34 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.232 34 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.232 34 G C 0.051 174.982 174.900 0.051 0.000 0.986 34 G CA 0.092 45.183 45.100 -0.014 0.000 0.643 34 G HN 0.363 nan 8.290 nan 0.000 0.522 35 F N -1.484 118.433 119.950 -0.056 0.000 2.693 35 F HA 0.860 5.385 4.527 -0.002 0.000 0.309 35 F C -0.727 174.987 175.800 -0.143 0.000 1.129 35 F CA -2.018 55.941 58.000 -0.069 0.000 0.948 35 F CB 0.795 39.766 39.000 -0.048 0.000 1.315 35 F HN -0.065 nan 8.300 nan 0.000 0.447 36 E N 1.690 121.972 120.200 0.136 0.000 2.222 36 E HA 0.445 4.793 4.350 -0.002 0.000 0.272 36 E C -2.626 174.051 176.600 0.129 0.000 0.982 36 E CA -1.935 54.473 56.400 0.014 0.000 0.842 36 E CB 1.438 31.166 29.700 0.047 0.000 1.144 36 E HN 0.400 nan 8.360 nan 0.000 0.397 37 P HA -0.014 nan 4.420 nan 0.000 0.266 37 P C 0.309 177.766 177.300 0.262 0.000 1.195 37 P CA 0.098 63.269 63.100 0.119 0.000 0.768 37 P CB 0.621 32.331 31.700 0.017 0.000 0.838 38 D N 2.018 122.660 120.400 0.404 0.000 2.117 38 D HA -0.088 4.550 4.640 -0.002 0.000 0.197 38 D C 1.569 177.925 176.300 0.095 0.000 0.987 38 D CA 1.984 56.062 54.000 0.131 0.000 0.829 38 D CB -0.220 40.552 40.800 -0.047 0.000 0.961 38 D HN 0.668 nan 8.370 nan 0.000 0.460 39 G N 1.015 109.885 108.800 0.118 0.000 2.184 39 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.206 39 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.206 39 G C 0.019 174.961 174.900 0.070 0.000 0.995 39 G CA 0.348 45.502 45.100 0.090 0.000 0.651 39 G HN 0.516 nan 8.290 nan 0.000 0.511 40 E N -1.260 118.975 120.200 0.057 0.000 2.412 40 E HA 0.676 5.025 4.350 -0.002 0.000 0.279 40 E C -0.063 176.549 176.600 0.020 0.000 0.984 40 E CA -0.674 55.747 56.400 0.034 0.000 0.788 40 E CB 1.947 31.653 29.700 0.010 0.000 1.277 40 E HN 1.807 nan 8.360 nan 0.000 0.455 41 G N 0.920 109.731 108.800 0.017 0.000 2.334 41 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.566 41 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.566 41 G C 0.030 174.938 174.900 0.013 0.000 1.413 41 G CA -0.182 44.925 45.100 0.011 0.000 0.993 41 G HN 0.792 nan 8.290 nan 0.000 0.642 42 E N -0.761 119.417 120.200 -0.037 0.000 2.482 42 E HA 0.034 4.383 4.350 -0.002 0.000 0.196 42 E C 0.500 176.971 176.600 -0.216 0.000 1.047 42 E CA 0.558 56.877 56.400 -0.136 0.000 0.869 42 E CB 0.004 29.577 29.700 -0.210 0.000 0.836 42 E HN 0.651 nan 8.360 nan 0.000 0.520 43 H N -0.033 119.065 119.070 0.047 0.000 2.502 43 H HA 0.478 5.033 4.556 -0.002 0.000 0.338 43 H C -0.595 174.800 175.328 0.111 0.000 1.155 43 H CA -0.571 55.523 56.048 0.076 0.000 1.237 43 H CB 1.712 31.533 29.762 0.098 0.000 1.534 43 H HN 0.007 nan 8.280 nan 0.000 0.523 44 I N 3.080 123.796 120.570 0.242 0.000 2.410 44 I HA 0.163 4.332 4.170 -0.002 0.000 0.286 44 I C -0.724 175.530 176.117 0.228 0.000 1.009 44 I CA -0.392 61.034 61.300 0.209 0.000 1.111 44 I CB 1.187 39.270 38.000 0.139 0.000 1.262 44 I HN 0.261 nan 8.210 nan 0.000 0.443 45 L N 7.034 128.414 121.223 0.261 0.000 2.281 45 L HA 0.431 4.769 4.340 -0.002 0.000 0.285 45 L C -0.484 176.662 176.870 0.460 0.000 1.074 45 L CA -0.649 54.380 54.840 0.316 0.000 0.817 45 L CB 1.321 43.478 42.059 0.163 0.000 1.168 45 L HN 0.309 nan 8.230 nan 0.000 0.434 46 V N 4.592 124.741 119.914 0.392 0.000 2.378 46 V HA 0.362 4.481 4.120 -0.002 0.000 0.288 46 V C 0.165 176.306 176.094 0.080 0.000 1.016 46 V CA -0.681 61.768 62.300 0.249 0.000 0.840 46 V CB 1.580 33.459 31.823 0.094 0.000 0.994 46 V HN 0.679 nan 8.190 nan 0.000 0.431 47 R N 5.666 126.016 120.500 -0.251 0.000 2.221 47 R HA 0.695 5.034 4.340 -0.002 0.000 0.327 47 R C -0.564 175.511 176.300 -0.375 0.000 1.033 47 R CA -0.291 55.329 56.100 -0.799 0.000 0.887 47 R CB 0.748 30.143 30.300 -1.509 0.000 1.057 47 R HN 0.874 nan 8.270 nan 0.000 0.455 48 I N 1.193 121.584 120.570 -0.298 0.000 2.892 48 I HA 0.546 4.714 4.170 -0.002 0.000 0.306 48 I C -1.741 174.284 176.117 -0.153 0.000 1.078 48 I CA -1.485 59.725 61.300 -0.149 0.000 1.032 48 I CB 2.037 40.011 38.000 -0.044 0.000 1.229 48 I HN 0.434 nan 8.210 nan 0.000 0.435 49 L N 4.312 125.475 121.223 -0.099 0.000 2.333 49 L HA 0.639 4.978 4.340 -0.002 0.000 0.280 49 L C -0.659 176.181 176.870 -0.051 0.000 1.004 49 L CA -0.006 54.783 54.840 -0.086 0.000 0.820 49 L CB 1.363 43.375 42.059 -0.078 0.000 1.247 49 L HN 0.886 nan 8.230 nan 0.000 0.416 50 K N 2.590 122.964 120.400 -0.042 0.000 2.433 50 K HA 0.727 5.045 4.320 -0.002 0.000 0.252 50 K C -1.331 175.260 176.600 -0.015 0.000 1.015 50 K CA -1.016 55.259 56.287 -0.020 0.000 0.860 50 K CB 1.958 34.453 32.500 -0.010 0.000 1.359 50 K HN 0.457 nan 8.250 nan 0.000 0.452 51 N N -0.306 118.390 118.700 -0.007 0.000 2.578 51 N HA 0.251 4.990 4.740 -0.002 0.000 0.282 51 N C -0.532 174.971 175.510 -0.011 0.000 1.119 51 N CA 0.650 53.699 53.050 -0.003 0.000 0.948 51 N CB 1.703 40.194 38.487 0.006 0.000 1.546 51 N HN 0.998 nan 8.380 nan 0.000 0.525 52 G N 2.122 110.903 108.800 -0.031 0.000 2.171 52 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.238 52 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.238 52 G C 0.007 174.828 174.900 -0.131 0.000 1.039 52 G CA 0.099 45.164 45.100 -0.058 0.000 0.759 52 G HN 1.647 nan 8.290 nan 0.000 0.501 53 C N -1.499 117.719 119.300 -0.138 0.000 3.292 53 C HA 0.718 5.176 4.460 -0.002 0.000 0.368 53 C C -0.071 174.868 174.990 -0.084 0.000 1.141 53 C CA -1.025 57.905 59.018 -0.147 0.000 1.194 53 C CB 0.630 28.335 27.740 -0.059 0.000 1.533 53 C HN 1.130 nan 8.230 nan 0.000 0.532 54 N N 0.751 119.404 118.700 -0.077 0.000 2.381 54 N HA 0.436 5.174 4.740 -0.002 0.000 0.254 54 N C 0.761 176.254 175.510 -0.028 0.000 1.264 54 N CA 0.304 53.317 53.050 -0.062 0.000 0.942 54 N CB 0.283 38.737 38.487 -0.056 0.000 1.190 54 N HN 0.711 nan 8.380 nan 0.000 0.495 55 T N -0.454 114.002 114.554 -0.163 0.000 2.652 55 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 55 T C 1.666 176.225 174.700 -0.235 0.000 1.039 55 T CA 1.598 63.503 62.100 -0.326 0.000 1.153 55 T CB -0.342 68.061 68.868 -0.774 0.000 0.863 55 T HN 0.510 nan 8.240 nan 0.000 0.428 56 R N 0.964 121.376 120.500 -0.147 0.000 2.117 56 R HA -0.074 4.265 4.340 -0.002 0.000 0.243 56 R C 1.940 178.315 176.300 0.125 0.000 1.143 56 R CA 1.363 57.517 56.100 0.089 0.000 0.968 56 R CB -1.406 28.992 30.300 0.165 0.000 0.863 56 R HN 0.443 nan 8.270 nan 0.000 0.444 57 F N 0.042 119.986 119.950 -0.010 0.000 2.069 57 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 57 F C 1.952 177.775 175.800 0.038 0.000 1.113 57 F CA 1.916 59.922 58.000 0.011 0.000 1.214 57 F CB -0.563 38.431 39.000 -0.011 0.000 0.978 57 F HN -0.099 nan 8.300 nan 0.000 0.474 58 V N 0.514 120.412 119.914 -0.026 0.000 2.515 58 V HA -0.244 3.874 4.120 -0.002 0.000 0.250 58 V C 2.720 178.788 176.094 -0.044 0.000 1.058 58 V CA 1.530 63.793 62.300 -0.061 0.000 1.064 58 V CB -1.694 30.164 31.823 0.058 0.000 0.675 58 V HN 0.498 nan 8.190 nan 0.000 0.461 59 A N 0.132 122.950 122.820 -0.004 0.000 1.902 59 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 59 A C 2.026 179.599 177.584 -0.018 0.000 1.181 59 A CA 1.948 54.011 52.037 0.044 0.000 0.623 59 A CB -0.571 18.557 19.000 0.213 0.000 0.818 59 A HN 0.526 nan 8.150 nan 0.000 0.443 60 D N 0.198 120.573 120.400 -0.042 0.000 2.117 60 D HA -0.068 4.571 4.640 -0.002 0.000 0.197 60 D C 2.250 178.498 176.300 -0.086 0.000 0.987 60 D CA 1.519 55.479 54.000 -0.066 0.000 0.829 60 D CB -0.482 40.283 40.800 -0.058 0.000 0.961 60 D HN 0.425 nan 8.370 nan 0.000 0.460 61 A N 1.003 123.736 122.820 -0.145 0.000 1.902 61 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 61 A C 2.196 179.807 177.584 0.046 0.000 1.181 61 A CA 1.077 53.094 52.037 -0.033 0.000 0.623 61 A CB -0.771 18.199 19.000 -0.050 0.000 0.818 61 A HN 0.236 nan 8.150 nan 0.000 0.443 62 L N -0.203 120.928 121.223 -0.153 0.000 2.042 62 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 62 L C 2.671 179.450 176.870 -0.152 0.000 1.076 62 L CA 2.215 56.791 54.840 -0.441 0.000 0.749 62 L CB -0.813 40.989 42.059 -0.428 0.000 0.893 62 L HN 0.359 nan 8.230 nan 0.000 0.432 63 A N -0.341 122.432 122.820 -0.079 0.000 1.865 63 A HA -0.301 4.017 4.320 -0.002 0.000 0.217 63 A C 2.460 180.042 177.584 -0.004 0.000 1.191 63 A CA 2.175 54.188 52.037 -0.040 0.000 0.623 63 A CB -0.754 18.215 19.000 -0.051 0.000 0.826 63 A HN 0.536 nan 8.150 nan 0.000 0.444 64 K N -1.473 118.940 120.400 0.022 0.000 2.020 64 K HA -0.224 4.095 4.320 -0.002 0.000 0.212 64 K C 1.854 178.498 176.600 0.073 0.000 1.050 64 K CA 1.993 58.311 56.287 0.051 0.000 0.929 64 K CB -0.433 32.109 32.500 0.070 0.000 0.714 64 K HN 0.370 nan 8.250 nan 0.000 0.443 65 F N 1.495 121.433 119.950 -0.019 0.000 2.161 65 F HA -0.133 4.392 4.527 -0.002 0.000 0.300 65 F C 1.470 177.240 175.800 -0.050 0.000 1.089 65 F CA 1.380 59.379 58.000 -0.001 0.000 1.282 65 F CB 0.053 39.071 39.000 0.030 0.000 1.010 65 F HN 0.020 nan 8.300 nan 0.000 0.485 66 L N 0.445 121.618 121.223 -0.083 0.000 2.592 66 L HA 0.182 4.520 4.340 -0.002 0.000 0.227 66 L C 1.349 178.143 176.870 -0.127 0.000 1.127 66 L CA 0.553 55.299 54.840 -0.158 0.000 0.884 66 L CB -1.064 40.959 42.059 -0.060 0.000 1.065 66 L HN 0.138 nan 8.230 nan 0.000 0.457 67 K N 1.216 121.556 120.400 -0.100 0.000 3.096 67 K HA -0.199 4.119 4.320 -0.002 0.000 0.266 67 K C -0.175 176.409 176.600 -0.027 0.000 1.043 67 K CA 1.696 57.946 56.287 -0.062 0.000 0.758 67 K CB -3.040 29.408 32.500 -0.086 0.000 1.260 67 K HN 0.712 nan 8.250 nan 0.000 0.481 68 I N -3.884 116.682 120.570 -0.007 0.000 2.828 68 I HA 0.745 4.914 4.170 -0.002 0.000 0.302 68 I C 0.229 176.387 176.117 0.067 0.000 1.101 68 I CA -1.611 59.703 61.300 0.023 0.000 1.031 68 I CB 1.958 39.962 38.000 0.006 0.000 1.231 68 I HN 0.278 nan 8.210 nan 0.000 0.427 69 H N 3.385 122.446 119.070 -0.015 0.000 2.852 69 H HA 0.312 4.867 4.556 -0.002 0.000 0.362 69 H C 1.067 176.393 175.328 -0.003 0.000 1.122 69 H CA 0.879 56.922 56.048 -0.008 0.000 1.419 69 H CB 1.759 31.516 29.762 -0.009 0.000 1.401 69 H HN 0.798 nan 8.280 nan 0.000 0.609 70 A N 4.554 127.020 122.820 -0.590 0.000 2.024 70 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 70 A C 2.557 179.962 177.584 -0.297 0.000 1.164 70 A CA 2.091 53.894 52.037 -0.390 0.000 0.643 70 A CB -1.089 17.682 19.000 -0.382 0.000 0.806 70 A HN 0.871 nan 8.150 nan 0.000 0.451 71 R N 0.001 120.281 120.500 -0.366 0.000 2.189 71 R HA -0.058 4.280 4.340 -0.002 0.000 0.223 71 R C 1.504 177.783 176.300 -0.035 0.000 1.092 71 R CA 1.604 57.643 56.100 -0.101 0.000 0.989 71 R CB -0.900 29.451 30.300 0.085 0.000 0.876 71 R HN 0.614 nan 8.270 nan 0.000 0.457 72 E N -0.075 120.116 120.200 -0.016 0.000 2.502 72 E HA 0.089 4.438 4.350 -0.002 0.000 0.194 72 E C -0.507 176.105 176.600 0.020 0.000 1.062 72 E CA 0.283 56.696 56.400 0.021 0.000 0.867 72 E CB 0.344 30.062 29.700 0.031 0.000 0.888 72 E HN 0.360 nan 8.360 nan 0.000 0.510 73 V N 1.631 121.535 119.914 -0.015 0.000 2.444 73 V HA 0.262 4.381 4.120 -0.002 0.000 0.294 73 V C 0.187 176.255 176.094 -0.043 0.000 1.022 73 V CA -0.585 61.718 62.300 0.005 0.000 0.850 73 V CB 1.681 33.515 31.823 0.018 0.000 0.992 73 V HN 0.089 nan 8.190 nan 0.000 0.426 74 S N 4.461 120.121 115.700 -0.066 0.000 2.806 74 S HA 1.017 5.486 4.470 -0.002 0.000 0.315 74 S C -0.845 173.678 174.600 -0.128 0.000 1.127 74 S CA -0.727 57.295 58.200 -0.295 0.000 0.918 74 S CB 2.413 65.458 63.200 -0.259 0.000 1.240 74 S HN 0.862 nan 8.310 nan 0.000 0.552 75 F N -3.726 116.242 119.950 0.029 0.000 2.719 75 F HA 0.836 5.361 4.527 -0.002 0.000 0.309 75 F C 0.553 176.380 175.800 0.045 0.000 1.138 75 F CA -0.995 57.035 58.000 0.050 0.000 0.943 75 F CB 0.743 39.773 39.000 0.050 0.000 1.304 75 F HN 0.716 nan 8.300 nan 0.000 0.445 76 A N 0.569 123.580 122.820 0.318 0.000 1.968 76 A HA 0.610 4.928 4.320 -0.002 0.000 0.217 76 A C 0.949 178.672 177.584 0.232 0.000 1.169 76 A CA 1.259 53.419 52.037 0.204 0.000 0.638 76 A CB -0.909 18.180 19.000 0.148 0.000 0.812 76 A HN 1.816 nan 8.150 nan 0.000 0.446 77 G N -1.946 107.036 108.800 0.305 0.000 2.576 77 G HA2 0.479 4.437 3.960 -0.002 0.000 0.290 77 G HA3 0.479 4.437 3.960 -0.002 0.000 0.290 77 G C -1.634 173.315 174.900 0.082 0.000 1.442 77 G CA -0.649 44.577 45.100 0.211 0.000 0.792 77 G HN 0.003 nan 8.290 nan 0.000 0.491 78 Q N 0.604 120.432 119.800 0.046 0.000 2.267 78 Q HA 0.357 4.696 4.340 -0.002 0.000 0.255 78 Q C -0.474 175.497 176.000 -0.048 0.000 0.923 78 Q CA -0.106 55.662 55.803 -0.058 0.000 0.925 78 Q CB 1.878 30.638 28.738 0.037 0.000 1.195 78 Q HN 0.275 nan 8.270 nan 0.000 0.417 79 K N 2.193 122.539 120.400 -0.090 0.000 2.221 79 K HA 0.287 4.605 4.320 -0.002 0.000 0.258 79 K C -0.625 175.952 176.600 -0.039 0.000 0.944 79 K CA -0.775 55.484 56.287 -0.046 0.000 0.823 79 K CB 1.391 33.850 32.500 -0.067 0.000 1.113 79 K HN 0.485 nan 8.250 nan 0.000 0.431 80 D N 2.330 122.732 120.400 0.004 0.000 2.583 80 D HA -0.115 4.523 4.640 -0.002 0.000 0.232 80 D C 1.138 177.381 176.300 -0.096 0.000 1.128 80 D CA 0.626 54.600 54.000 -0.043 0.000 0.859 80 D CB 1.034 41.799 40.800 -0.059 0.000 1.169 80 D HN 0.451 nan 8.370 nan 0.000 0.481 81 K N 2.186 122.470 120.400 -0.192 0.000 2.062 81 K HA -0.140 4.179 4.320 -0.002 0.000 0.205 81 K C 0.340 176.750 176.600 -0.316 0.000 1.051 81 K CA 0.861 56.965 56.287 -0.305 0.000 0.941 81 K CB 0.037 32.243 32.500 -0.490 0.000 0.719 81 K HN 0.477 nan 8.250 nan 0.000 0.440 82 H N 0.066 119.091 119.070 -0.075 0.000 2.680 82 H HA 0.440 4.994 4.556 -0.002 0.000 0.224 82 H C -0.645 174.645 175.328 -0.064 0.000 1.866 82 H CA -0.335 55.671 56.048 -0.071 0.000 1.302 82 H CB 0.755 30.464 29.762 -0.088 0.000 1.709 82 H HN 0.311 nan 8.280 nan 0.000 0.537 83 A N 0.473 123.331 122.820 0.064 0.000 2.515 83 A HA 0.396 4.715 4.320 -0.002 0.000 0.292 83 A C -1.440 176.200 177.584 0.093 0.000 1.065 83 A CA -0.767 51.342 52.037 0.119 0.000 0.641 83 A CB 0.681 19.801 19.000 0.199 0.000 1.306 83 A HN 0.157 nan 8.150 nan 0.000 0.441 84 V N 2.385 122.366 119.914 0.111 0.000 2.334 84 V HA 0.556 4.675 4.120 -0.002 0.000 0.267 84 V C 0.405 176.515 176.094 0.026 0.000 1.040 84 V CA 0.519 62.849 62.300 0.049 0.000 0.866 84 V CB 0.412 32.257 31.823 0.036 0.000 1.019 84 V HN 1.151 nan 8.190 nan 0.000 0.468 85 T N 1.305 115.856 114.554 -0.005 0.000 2.887 85 T HA 0.697 5.045 4.350 -0.002 0.000 0.288 85 T C -0.745 173.906 174.700 -0.082 0.000 1.021 85 T CA -0.784 61.291 62.100 -0.043 0.000 1.000 85 T CB 2.461 71.311 68.868 -0.030 0.000 1.034 85 T HN 0.626 nan 8.240 nan 0.000 0.467 86 E N 1.890 122.019 120.200 -0.118 0.000 2.199 86 E HA 0.475 4.824 4.350 -0.002 0.000 0.265 86 E C -0.858 175.638 176.600 -0.172 0.000 0.882 86 E CA -0.619 55.687 56.400 -0.157 0.000 0.759 86 E CB 1.183 30.784 29.700 -0.165 0.000 1.148 86 E HN 0.853 nan 8.360 nan 0.000 0.412 87 Q N 2.656 122.333 119.800 -0.205 0.000 2.630 87 Q HA 0.386 4.725 4.340 -0.002 0.000 0.295 87 Q C -1.542 174.339 176.000 -0.198 0.000 0.944 87 Q CA -1.060 54.659 55.803 -0.139 0.000 0.766 87 Q CB 1.035 29.745 28.738 -0.047 0.000 1.471 87 Q HN 0.416 nan 8.270 nan 0.000 0.416 88 W N 0.918 122.205 121.300 -0.023 0.000 2.496 88 W HA 0.673 5.332 4.660 -0.002 0.000 0.327 88 W C -0.603 175.951 176.519 0.058 0.000 1.086 88 W CA -0.497 56.849 57.345 0.002 0.000 1.222 88 W CB 1.240 30.680 29.460 -0.033 0.000 1.304 88 W HN 0.410 nan 8.180 nan 0.000 0.547 89 L N 2.753 124.163 121.223 0.312 0.000 2.303 89 L HA 0.698 5.036 4.340 -0.002 0.000 0.266 89 L C -0.723 176.285 176.870 0.230 0.000 1.011 89 L CA -1.073 53.918 54.840 0.252 0.000 0.818 89 L CB 2.017 44.169 42.059 0.154 0.000 1.326 89 L HN 0.450 nan 8.230 nan 0.000 0.435 90 C N 1.829 121.230 119.300 0.170 0.000 2.516 90 C HA 0.851 5.310 4.460 -0.002 0.000 0.338 90 C C -0.394 174.671 174.990 0.124 0.000 1.132 90 C CA -0.323 58.778 59.018 0.138 0.000 1.310 90 C CB 0.457 28.242 27.740 0.074 0.000 1.898 90 C HN 0.858 nan 8.230 nan 0.000 0.452 91 A N 5.702 128.609 122.820 0.145 0.000 2.343 91 A HA 0.778 5.096 4.320 -0.002 0.000 0.316 91 A C -0.433 177.247 177.584 0.160 0.000 1.104 91 A CA -0.568 51.538 52.037 0.115 0.000 0.768 91 A CB 0.763 19.787 19.000 0.040 0.000 1.213 91 A HN 0.929 nan 8.150 nan 0.000 0.456 92 R N 2.283 122.862 120.500 0.131 0.000 2.248 92 R HA 0.455 4.793 4.340 -0.002 0.000 0.337 92 R C -1.395 174.858 176.300 -0.079 0.000 1.085 92 R CA 0.104 56.171 56.100 -0.055 0.000 0.934 92 R CB 0.193 30.432 30.300 -0.102 0.000 1.034 92 R HN 0.426 nan 8.270 nan 0.000 0.465 93 V N 7.835 127.695 119.914 -0.088 0.000 2.383 93 V HA 0.243 4.362 4.120 -0.002 0.000 0.264 93 V C -1.964 174.089 176.094 -0.069 0.000 1.001 93 V CA -1.547 60.718 62.300 -0.060 0.000 0.828 93 V CB 1.073 32.880 31.823 -0.028 0.000 1.069 93 V HN 0.795 nan 8.190 nan 0.000 0.451 94 P HA 0.429 nan 4.420 nan 0.000 0.268 94 P C 0.334 177.608 177.300 -0.043 0.000 1.208 94 P CA 0.952 64.005 63.100 -0.078 0.000 0.777 94 P CB 1.373 33.022 31.700 -0.084 0.000 0.875 95 G N -0.675 108.106 108.800 -0.031 0.000 2.381 95 G HA2 0.233 4.191 3.960 -0.002 0.000 0.672 95 G HA3 0.233 4.191 3.960 -0.002 0.000 0.672 95 G C 0.379 175.277 174.900 -0.003 0.000 1.324 95 G CA 0.034 45.124 45.100 -0.017 0.000 0.975 95 G HN 0.523 nan 8.290 nan 0.000 0.593 96 K N -0.964 119.438 120.400 0.002 0.000 2.314 96 K HA 0.748 5.067 4.320 -0.002 0.000 0.198 96 K C 1.452 178.064 176.600 0.021 0.000 1.045 96 K CA 2.678 58.972 56.287 0.012 0.000 0.988 96 K CB -0.937 31.568 32.500 0.009 0.000 0.783 96 K HN 1.975 nan 8.250 nan 0.000 0.484 100 D N 1.227 121.669 120.400 0.070 0.000 2.498 100 D HA 0.138 4.776 4.640 -0.002 0.000 0.229 100 D C 0.865 177.252 176.300 0.145 0.000 1.188 100 D CA -0.111 53.965 54.000 0.126 0.000 1.028 100 D CB -0.109 40.782 40.800 0.152 0.000 1.087 100 D HN 0.302 nan 8.370 nan 0.000 0.510 101 L N 1.863 122.954 121.223 -0.221 0.000 2.622 101 L HA -0.049 4.290 4.340 -0.002 0.000 0.233 101 L C 2.169 178.970 176.870 -0.116 0.000 1.156 101 L CA 0.467 55.094 54.840 -0.354 0.000 0.866 101 L CB -0.288 41.138 42.059 -1.054 0.000 0.980 101 L HN 0.370 nan 8.230 nan 0.000 0.448 102 S N -0.848 114.922 115.700 0.117 0.000 2.561 102 S HA 0.051 4.520 4.470 -0.002 0.000 0.225 102 S C 1.732 176.380 174.600 0.079 0.000 0.977 102 S CA 0.473 58.782 58.200 0.182 0.000 0.926 102 S CB 0.144 63.483 63.200 0.231 0.000 0.769 102 S HN 0.314 nan 8.310 nan 0.000 0.533 103 A N 0.624 123.489 122.820 0.076 0.000 2.220 103 A HA 0.407 4.725 4.320 -0.002 0.000 0.211 103 A C 0.524 178.031 177.584 -0.129 0.000 1.176 103 A CA -0.439 51.642 52.037 0.074 0.000 0.834 103 A CB -0.510 18.648 19.000 0.264 0.000 0.868 103 A HN 0.571 nan 8.150 nan 0.000 0.488 104 F N 2.411 121.967 119.950 -0.656 0.000 2.552 104 F HA 0.441 4.967 4.527 -0.002 0.000 0.342 104 F C 0.446 175.988 175.800 -0.431 0.000 1.257 104 F CA 0.251 57.649 58.000 -1.003 0.000 1.058 104 F CB -0.648 37.642 39.000 -1.183 0.000 1.288 104 F HN 0.338 nan 8.300 nan 0.000 0.627 105 Q N 5.872 125.277 119.800 -0.660 0.000 2.271 105 Q HA 0.738 5.077 4.340 -0.002 0.000 0.258 105 Q C -1.961 173.649 176.000 -0.649 0.000 0.936 105 Q CA -0.827 54.650 55.803 -0.544 0.000 0.909 105 Q CB 1.894 30.479 28.738 -0.256 0.000 1.253 105 Q HN 0.831 nan 8.270 nan 0.000 0.440 106 L N 0.814 121.677 121.223 -0.600 0.000 2.516 106 L HA 0.686 5.025 4.340 -0.002 0.000 0.267 106 L C 0.072 176.822 176.870 -0.201 0.000 0.957 106 L CA 0.003 54.593 54.840 -0.418 0.000 0.860 106 L CB 1.928 43.647 42.059 -0.567 0.000 1.265 106 L HN 0.874 nan 8.230 nan 0.000 0.403 107 E N 2.979 123.126 120.200 -0.088 0.000 2.558 107 E HA 0.411 4.759 4.350 -0.002 0.000 0.255 107 E C 1.016 177.617 176.600 0.002 0.000 0.968 107 E CA 0.318 56.698 56.400 -0.034 0.000 0.939 107 E CB -0.373 29.327 29.700 -0.000 0.000 0.921 107 E HN 2.170 nan 8.360 nan 0.000 0.477 108 G N -0.045 108.746 108.800 -0.016 0.000 2.248 108 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.263 108 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.263 108 G C 0.260 175.161 174.900 0.001 0.000 1.082 108 G CA 0.507 45.607 45.100 0.000 0.000 0.863 108 G HN 2.046 nan 8.290 nan 0.000 0.495 109 C N -0.307 118.970 119.300 -0.037 0.000 3.198 109 C HA 0.664 5.122 4.460 -0.002 0.000 0.438 109 C C -0.753 174.191 174.990 -0.077 0.000 0.952 109 C CA -0.497 58.497 59.018 -0.040 0.000 1.216 109 C CB 1.229 28.959 27.740 -0.018 0.000 1.594 109 C HN 1.180 nan 8.230 nan 0.000 0.598 110 Q N 4.162 123.932 119.800 -0.051 0.000 2.330 110 Q HA 0.733 5.072 4.340 -0.002 0.000 0.269 110 Q C -1.098 174.888 176.000 -0.023 0.000 1.022 110 Q CA -0.446 55.326 55.803 -0.052 0.000 0.796 110 Q CB 1.922 30.631 28.738 -0.050 0.000 1.271 110 Q HN 0.771 nan 8.270 nan 0.000 0.450 111 V N 6.548 126.471 119.914 0.014 0.000 2.555 111 V HA 0.135 4.254 4.120 -0.002 0.000 0.286 111 V C 0.727 176.830 176.094 0.014 0.000 1.044 111 V CA 0.229 62.563 62.300 0.057 0.000 1.026 111 V CB 0.841 32.761 31.823 0.162 0.000 0.981 111 V HN 0.921 nan 8.190 nan 0.000 0.480 112 L N 2.951 124.149 121.223 -0.043 0.000 2.642 112 L HA 0.487 4.826 4.340 -0.002 0.000 0.233 112 L C 0.682 177.493 176.870 -0.098 0.000 1.077 112 L CA 0.380 55.168 54.840 -0.086 0.000 0.879 112 L CB 0.494 42.461 42.059 -0.153 0.000 1.151 112 L HN 0.772 nan 8.230 nan 0.000 0.495 113 E N -0.068 120.085 120.200 -0.079 0.000 2.393 113 E HA 0.296 4.645 4.350 -0.002 0.000 0.282 113 E C -1.954 174.706 176.600 0.099 0.000 1.096 113 E CA -0.647 55.701 56.400 -0.088 0.000 0.866 113 E CB 1.771 31.416 29.700 -0.092 0.000 1.232 113 E HN 0.026 nan 8.360 nan 0.000 0.431 114 Y N 0.019 120.381 120.300 0.104 0.000 2.480 114 Y HA 0.878 5.427 4.550 -0.002 0.000 0.329 114 Y C -1.295 174.704 175.900 0.166 0.000 1.127 114 Y CA -0.466 57.727 58.100 0.156 0.000 1.037 114 Y CB 1.188 39.708 38.460 0.101 0.000 1.320 114 Y HN 0.694 nan 8.280 nan 0.000 0.446 115 A N 2.933 125.968 122.820 0.359 0.000 2.610 115 A HA 0.800 5.119 4.320 -0.002 0.000 0.291 115 A C -1.263 176.468 177.584 0.245 0.000 1.086 115 A CA -1.400 50.788 52.037 0.252 0.000 0.677 115 A CB 1.629 20.741 19.000 0.186 0.000 1.278 115 A HN 0.822 nan 8.150 nan 0.000 0.414 116 R N 0.673 121.293 120.500 0.200 0.000 2.615 116 R HA 0.516 4.855 4.340 -0.002 0.000 0.270 116 R C -0.529 175.916 176.300 0.242 0.000 1.081 116 R CA -0.229 55.987 56.100 0.193 0.000 1.154 116 R CB 0.571 30.950 30.300 0.131 0.000 1.063 116 R HN 0.780 nan 8.270 nan 0.000 0.519 117 H N 0.569 119.704 119.070 0.108 0.000 3.046 117 H HA 0.134 4.689 4.556 -0.002 0.000 0.363 117 H C -0.174 175.216 175.328 0.103 0.000 1.203 117 H CA -0.525 55.569 56.048 0.077 0.000 1.169 117 H CB 1.777 31.578 29.762 0.064 0.000 1.851 117 H HN 0.456 nan 8.280 nan 0.000 0.546 118 K N 1.959 122.173 120.400 -0.310 0.000 1.967 118 K HA 0.005 4.323 4.320 -0.002 0.000 0.212 118 K C 0.457 177.067 176.600 0.017 0.000 1.044 118 K CA 0.891 57.095 56.287 -0.139 0.000 0.942 118 K CB 0.080 32.447 32.500 -0.221 0.000 0.726 118 K HN 0.370 nan 8.250 nan 0.000 0.440 119 R N 1.852 122.246 120.500 -0.176 0.000 2.539 119 R HA 0.122 4.460 4.340 -0.002 0.000 0.275 119 R C 0.006 176.165 176.300 -0.236 0.000 1.077 119 R CA -0.282 55.749 56.100 -0.116 0.000 1.097 119 R CB 0.746 30.954 30.300 -0.155 0.000 1.018 119 R HN 0.069 nan 8.270 nan 0.000 0.483 120 K N 1.835 121.905 120.400 -0.549 0.000 2.258 120 K HA 0.064 4.383 4.320 -0.002 0.000 0.264 120 K C -0.563 175.873 176.600 -0.273 0.000 1.007 120 K CA -0.483 55.333 56.287 -0.785 0.000 0.941 120 K CB 0.551 32.696 32.500 -0.591 0.000 0.966 120 K HN 0.221 nan 8.250 nan 0.000 0.480 121 L N 4.534 125.649 121.223 -0.180 0.000 2.278 121 L HA 0.229 4.568 4.340 -0.002 0.000 0.287 121 L C -0.265 176.562 176.870 -0.071 0.000 1.072 121 L CA 0.439 55.248 54.840 -0.051 0.000 0.819 121 L CB 0.468 42.538 42.059 0.020 0.000 1.176 121 L HN 0.559 nan 8.230 nan 0.000 0.435 122 R N 4.159 124.633 120.500 -0.043 0.000 2.598 122 R HA 0.425 4.763 4.340 -0.002 0.000 0.279 122 R C -0.663 175.622 176.300 -0.025 0.000 0.984 122 R CA -1.163 54.901 56.100 -0.060 0.000 0.999 122 R CB 1.408 31.679 30.300 -0.048 0.000 1.114 122 R HN 0.594 nan 8.270 nan 0.000 0.493 123 L N 1.775 122.964 121.223 -0.057 0.000 2.540 123 L HA 0.012 4.351 4.340 -0.002 0.000 0.276 123 L C 0.987 177.879 176.870 0.037 0.000 1.212 123 L CA 1.414 56.257 54.840 0.004 0.000 0.893 123 L CB 0.423 42.468 42.059 -0.023 0.000 1.138 123 L HN 1.034 nan 8.230 nan 0.000 0.491 124 G N 3.076 111.917 108.800 0.069 0.000 2.199 124 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.254 124 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.254 124 G C 0.495 175.434 174.900 0.066 0.000 0.982 124 G CA 0.163 45.299 45.100 0.061 0.000 0.632 124 G HN 1.113 nan 8.290 nan 0.000 0.529 125 A N 0.617 123.482 122.820 0.075 0.000 3.118 125 A HA 0.692 5.010 4.320 -0.002 0.000 0.256 125 A C 0.591 178.261 177.584 0.144 0.000 1.667 125 A CA 0.637 52.736 52.037 0.104 0.000 1.338 125 A CB -0.802 18.255 19.000 0.095 0.000 1.127 125 A HN 1.657 nan 8.150 nan 0.000 0.634 126 L N -3.668 117.618 121.223 0.105 0.000 2.359 126 L HA 0.614 4.953 4.340 -0.002 0.000 0.256 126 L C 0.659 177.584 176.870 0.091 0.000 1.026 126 L CA -1.064 53.822 54.840 0.078 0.000 0.828 126 L CB 1.583 43.663 42.059 0.034 0.000 1.406 126 L HN 0.137 nan 8.230 nan 0.000 0.413 127 K N 0.298 120.765 120.400 0.112 0.000 2.067 127 K HA 0.418 4.737 4.320 -0.002 0.000 0.203 127 K C 0.607 177.321 176.600 0.191 0.000 1.048 127 K CA 1.192 57.608 56.287 0.215 0.000 0.954 127 K CB 0.154 32.829 32.500 0.291 0.000 0.737 127 K HN 1.008 nan 8.250 nan 0.000 0.444 128 G N -0.786 108.036 108.800 0.037 0.000 2.356 128 G HA2 0.176 4.135 3.960 -0.002 0.000 0.281 128 G HA3 0.176 4.135 3.960 -0.002 0.000 0.281 128 G C -1.831 172.802 174.900 -0.446 0.000 1.246 128 G CA -0.839 44.018 45.100 -0.406 0.000 0.889 128 G HN 0.158 nan 8.290 nan 0.000 0.486 129 N N -0.303 117.916 118.700 -0.801 0.000 2.277 129 N HA 0.633 5.371 4.740 -0.002 0.000 0.286 129 N C -0.788 174.290 175.510 -0.721 0.000 1.140 129 N CA -0.073 52.580 53.050 -0.660 0.000 0.799 129 N CB 2.354 40.394 38.487 -0.745 0.000 1.596 129 N HN 0.952 nan 8.380 nan 0.000 0.473 130 A N 1.514 124.048 122.820 -0.476 0.000 2.276 130 A HA 0.757 5.076 4.320 -0.002 0.000 0.316 130 A C -1.135 176.144 177.584 -0.508 0.000 1.229 130 A CA -0.337 51.580 52.037 -0.199 0.000 0.851 130 A CB -0.087 18.929 19.000 0.027 0.000 1.165 130 A HN 0.495 nan 8.150 nan 0.000 0.513 131 F N 0.697 120.434 119.950 -0.355 0.000 2.508 131 F HA 0.608 5.134 4.527 -0.002 0.000 0.325 131 F C 0.525 175.967 175.800 -0.596 0.000 1.090 131 F CA -0.247 57.400 58.000 -0.589 0.000 0.945 131 F CB 2.789 41.230 39.000 -0.931 0.000 1.156 131 F HN 0.400 nan 8.300 nan 0.000 0.463 132 T N 4.600 118.963 114.554 -0.319 0.000 2.906 132 T HA 0.640 4.988 4.350 -0.002 0.000 0.302 132 T C -0.709 173.825 174.700 -0.276 0.000 1.002 132 T CA -0.538 61.412 62.100 -0.251 0.000 0.988 132 T CB 0.499 69.287 68.868 -0.133 0.000 0.972 132 T HN 0.319 nan 8.240 nan 0.000 0.447 133 L N 2.227 123.278 121.223 -0.286 0.000 2.341 133 L HA 0.872 5.211 4.340 -0.002 0.000 0.267 133 L C -0.695 176.054 176.870 -0.203 0.000 1.009 133 L CA -1.460 53.246 54.840 -0.223 0.000 0.819 133 L CB 2.076 44.007 42.059 -0.213 0.000 1.323 133 L HN 0.256 nan 8.230 nan 0.000 0.425 134 V N 3.185 122.996 119.914 -0.171 0.000 2.407 134 V HA 0.397 4.516 4.120 -0.002 0.000 0.291 134 V C -0.128 175.846 176.094 -0.201 0.000 1.018 134 V CA -0.362 61.753 62.300 -0.308 0.000 0.842 134 V CB 1.856 33.476 31.823 -0.339 0.000 0.996 134 V HN 0.492 nan 8.190 nan 0.000 0.426 135 L N 5.907 126.982 121.223 -0.246 0.000 2.264 135 L HA 0.602 4.941 4.340 -0.002 0.000 0.289 135 L C 0.344 177.136 176.870 -0.131 0.000 1.044 135 L CA -0.361 54.393 54.840 -0.143 0.000 0.807 135 L CB 1.047 43.017 42.059 -0.148 0.000 1.192 135 L HN 0.561 nan 8.230 nan 0.000 0.425 136 R N 2.007 122.478 120.500 -0.049 0.000 2.720 136 R HA 0.362 4.701 4.340 -0.002 0.000 0.272 136 R C -0.273 176.045 176.300 0.030 0.000 0.991 136 R CA -0.859 55.239 56.100 -0.003 0.000 1.010 136 R CB 1.212 31.525 30.300 0.022 0.000 1.141 136 R HN 0.551 nan 8.270 nan 0.000 0.494 137 E N -0.199 120.035 120.200 0.058 0.000 2.297 137 E HA -0.171 4.178 4.350 -0.002 0.000 0.228 137 E C -0.815 175.826 176.600 0.069 0.000 1.213 137 E CA 0.103 56.541 56.400 0.064 0.000 0.712 137 E CB -1.101 28.628 29.700 0.048 0.000 1.202 137 E HN 0.207 nan 8.360 nan 0.000 0.376 138 V N 1.837 121.811 119.914 0.100 0.000 2.450 138 V HA -0.049 4.070 4.120 -0.002 0.000 0.281 138 V C 1.719 177.880 176.094 0.111 0.000 1.019 138 V CA 1.064 63.438 62.300 0.124 0.000 1.062 138 V CB 1.315 33.281 31.823 0.238 0.000 0.979 138 V HN 0.497 nan 8.190 nan 0.000 0.477 139 S N 3.070 118.814 115.700 0.073 0.000 2.489 139 S HA 0.000 4.469 4.470 -0.002 0.000 0.228 139 S C 0.918 175.541 174.600 0.038 0.000 0.995 139 S CA 0.578 58.807 58.200 0.049 0.000 0.934 139 S CB -0.096 63.123 63.200 0.032 0.000 0.771 139 S HN 0.723 nan 8.310 nan 0.000 0.522 140 N N 1.018 119.748 118.700 0.051 0.000 2.725 140 N HA 0.257 4.995 4.740 -0.002 0.000 0.248 140 N C 0.463 175.994 175.510 0.035 0.000 1.402 140 N CA -0.398 52.665 53.050 0.023 0.000 0.766 140 N CB 0.994 39.488 38.487 0.011 0.000 1.223 140 N HN 0.387 nan 8.380 nan 0.000 0.515 141 R N 1.258 121.744 120.500 -0.023 0.000 2.117 141 R HA -0.122 4.217 4.340 -0.002 0.000 0.243 141 R C 0.265 176.450 176.300 -0.191 0.000 1.143 141 R CA 1.782 57.766 56.100 -0.194 0.000 0.968 141 R CB 0.182 30.089 30.300 -0.655 0.000 0.863 141 R HN 0.329 nan 8.270 nan 0.000 0.444 142 D N 0.112 120.425 120.400 -0.146 0.000 2.178 142 D HA -0.153 4.486 4.640 -0.002 0.000 0.202 142 D C 1.383 177.666 176.300 -0.028 0.000 0.974 142 D CA 1.343 55.286 54.000 -0.095 0.000 0.841 142 D CB -0.297 40.455 40.800 -0.079 0.000 0.953 142 D HN 0.376 nan 8.370 nan 0.000 0.478 143 D N 0.321 120.714 120.400 -0.012 0.000 2.097 143 D HA -0.114 4.525 4.640 -0.002 0.000 0.197 143 D C 2.109 178.412 176.300 0.006 0.000 0.984 143 D CA 0.618 54.614 54.000 -0.007 0.000 0.826 143 D CB 0.049 40.844 40.800 -0.009 0.000 0.973 143 D HN -0.090 nan 8.370 nan 0.000 0.460 144 V N 0.348 120.302 119.914 0.066 0.000 2.343 144 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 144 V C 2.432 178.553 176.094 0.045 0.000 1.051 144 V CA 2.057 64.404 62.300 0.078 0.000 1.036 144 V CB -0.674 31.285 31.823 0.226 0.000 0.654 144 V HN 0.256 nan 8.190 nan 0.000 0.451 145 E N -0.054 120.259 120.200 0.189 0.000 2.058 145 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 145 E C 2.265 178.884 176.600 0.030 0.000 0.997 145 E CA 1.527 58.037 56.400 0.183 0.000 0.801 145 E CB -0.300 29.529 29.700 0.215 0.000 0.746 145 E HN 0.452 nan 8.360 nan 0.000 0.450 146 Q N 0.154 119.960 119.800 0.010 0.000 2.119 146 Q HA -0.069 4.269 4.340 -0.002 0.000 0.201 146 Q C 2.319 178.260 176.000 -0.097 0.000 0.972 146 Q CA 1.361 57.155 55.803 -0.014 0.000 0.847 146 Q CB -0.202 28.530 28.738 -0.010 0.000 0.903 146 Q HN 0.283 nan 8.270 nan 0.000 0.433 147 R N -0.148 120.263 120.500 -0.148 0.000 2.096 147 R HA -0.048 4.291 4.340 -0.002 0.000 0.235 147 R C 2.442 178.534 176.300 -0.347 0.000 1.127 147 R CA 0.821 56.764 56.100 -0.262 0.000 0.968 147 R CB -0.244 29.930 30.300 -0.211 0.000 0.861 147 R HN 0.191 nan 8.270 nan 0.000 0.440 148 L N 0.185 121.162 121.223 -0.410 0.000 2.083 148 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 148 L C 2.227 178.854 176.870 -0.406 0.000 1.083 148 L CA 1.196 55.640 54.840 -0.660 0.000 0.752 148 L CB -0.280 40.889 42.059 -1.484 0.000 0.899 148 L HN 0.203 nan 8.230 nan 0.000 0.433 149 I N -0.293 120.176 120.570 -0.169 0.000 2.202 149 I HA -0.278 3.890 4.170 -0.002 0.000 0.242 149 I C 1.966 178.093 176.117 0.017 0.000 1.091 149 I CA 1.191 62.542 61.300 0.086 0.000 1.368 149 I CB -0.341 37.740 38.000 0.137 0.000 1.058 149 I HN 0.257 nan 8.210 nan 0.000 0.410 150 D N 0.810 121.162 120.400 -0.080 0.000 2.219 150 D HA -0.093 4.546 4.640 -0.002 0.000 0.205 150 D C 2.223 178.493 176.300 -0.050 0.000 0.970 150 D CA 1.161 55.122 54.000 -0.065 0.000 0.851 150 D CB -0.087 40.625 40.800 -0.147 0.000 0.943 150 D HN 0.354 nan 8.370 nan 0.000 0.488 151 I N 0.388 120.848 120.570 -0.182 0.000 2.252 151 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 151 I C 2.211 178.356 176.117 0.047 0.000 1.102 151 I CA 0.480 61.742 61.300 -0.063 0.000 1.385 151 I CB -0.106 37.798 38.000 -0.159 0.000 1.064 151 I HN 0.055 nan 8.210 nan 0.000 0.414 152 C N 0.086 119.415 119.300 0.048 0.000 2.403 152 C HA -0.134 4.325 4.460 -0.002 0.000 0.277 152 C C 2.818 177.842 174.990 0.057 0.000 1.248 152 C CA 0.633 59.710 59.018 0.098 0.000 1.762 152 C CB -0.810 27.030 27.740 0.166 0.000 2.014 152 C HN 0.358 nan 8.230 nan 0.000 0.486 153 V N 0.183 120.131 119.914 0.056 0.000 2.374 153 V HA -0.067 4.051 4.120 -0.002 0.000 0.241 153 V C 2.131 178.238 176.094 0.022 0.000 1.034 153 V CA 1.693 64.008 62.300 0.025 0.000 1.037 153 V CB -0.349 31.502 31.823 0.047 0.000 0.682 153 V HN 0.522 nan 8.190 nan 0.000 0.463 154 K N -0.595 119.883 120.400 0.131 0.000 2.354 154 K HA 0.424 4.743 4.320 -0.002 0.000 0.194 154 K C 0.997 177.791 176.600 0.322 0.000 1.038 154 K CA 0.622 57.023 56.287 0.189 0.000 1.052 154 K CB 0.932 33.542 32.500 0.183 0.000 0.861 154 K HN 0.490 nan 8.250 nan 0.000 0.535 155 G N 1.343 110.342 108.800 0.333 0.000 2.584 155 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.229 155 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.229 155 G C -0.503 174.519 174.900 0.205 0.000 1.320 155 G CA -0.371 44.924 45.100 0.325 0.000 0.891 155 G HN 0.384 nan 8.290 nan 0.000 0.573 156 V N -4.312 115.623 119.914 0.035 0.000 3.188 156 V HA 0.845 4.964 4.120 -0.002 0.000 0.305 156 V C -2.854 173.137 176.094 -0.173 0.000 1.232 156 V CA -1.895 60.394 62.300 -0.019 0.000 1.043 156 V CB 1.914 33.728 31.823 -0.015 0.000 1.068 156 V HN 0.837 nan 8.190 nan 0.000 0.439 157 P HA 0.234 nan 4.420 nan 0.000 0.268 157 P C -0.427 176.604 177.300 -0.448 0.000 1.204 157 P CA 0.269 63.050 63.100 -0.531 0.000 0.768 157 P CB 0.189 31.292 31.700 -0.995 0.000 0.842 158 N N 2.496 121.000 118.700 -0.327 0.000 2.878 158 N HA 0.021 4.759 4.740 -0.002 0.000 0.282 158 N C -0.573 174.950 175.510 0.022 0.000 1.284 158 N CA -0.148 52.822 53.050 -0.133 0.000 1.053 158 N CB -1.077 37.351 38.487 -0.097 0.000 1.382 158 N HN 0.360 nan 8.380 nan 0.000 0.529 159 Y N -0.234 120.111 120.300 0.075 0.000 2.550 159 Y HA 0.025 4.574 4.550 -0.002 0.000 0.343 159 Y C 0.611 176.538 175.900 0.044 0.000 1.245 159 Y CA -0.510 57.677 58.100 0.145 0.000 1.462 159 Y CB 0.445 38.935 38.460 0.050 0.000 1.340 159 Y HN 0.041 nan 8.280 nan 0.000 0.604 160 F N 1.048 121.206 119.950 0.347 0.000 2.427 160 F HA 0.273 4.799 4.527 -0.002 0.000 0.352 160 F C 1.088 176.711 175.800 -0.294 0.000 1.100 160 F CA -0.277 57.619 58.000 -0.174 0.000 1.191 160 F CB 0.467 39.403 39.000 -0.107 0.000 1.128 160 F HN 0.517 nan 8.300 nan 0.000 0.533 161 G N 1.419 109.566 108.800 -1.088 0.000 2.636 161 G HA2 0.311 4.269 3.960 -0.002 0.000 0.246 161 G HA3 0.311 4.269 3.960 -0.002 0.000 0.246 161 G C 0.867 175.542 174.900 -0.375 0.000 1.216 161 G CA -0.099 44.688 45.100 -0.521 0.000 0.854 161 G HN 0.935 nan 8.290 nan 0.000 0.572 162 A N 0.324 122.771 122.820 -0.622 0.000 1.978 162 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 162 A C 2.323 179.791 177.584 -0.194 0.000 1.170 162 A CA 2.043 53.727 52.037 -0.589 0.000 0.636 162 A CB -0.430 18.074 19.000 -0.826 0.000 0.810 162 A HN 0.798 nan 8.150 nan 0.000 0.448 163 Q N -0.736 118.952 119.800 -0.188 0.000 2.439 163 Q HA -0.187 4.152 4.340 -0.002 0.000 0.211 163 Q C 1.723 177.656 176.000 -0.112 0.000 0.978 163 Q CA 1.656 57.408 55.803 -0.085 0.000 0.897 163 Q CB -0.375 28.379 28.738 0.027 0.000 0.956 163 Q HN 0.530 nan 8.270 nan 0.000 0.483 164 R N 0.317 120.636 120.500 -0.301 0.000 2.240 164 R HA 0.063 4.402 4.340 -0.002 0.000 0.203 164 R C 0.412 176.303 176.300 -0.683 0.000 1.011 164 R CA 0.685 56.482 56.100 -0.505 0.000 1.007 164 R CB -0.042 29.769 30.300 -0.815 0.000 0.911 164 R HN 0.280 nan 8.270 nan 0.000 0.468 165 F N -0.183 119.718 119.950 -0.081 0.000 2.684 165 F HA 0.466 4.992 4.527 -0.002 0.000 0.298 165 F C 0.918 176.670 175.800 -0.080 0.000 1.120 165 F CA 0.120 58.078 58.000 -0.069 0.000 1.332 165 F CB 0.458 39.408 39.000 -0.083 0.000 0.986 165 F HN 0.132 nan 8.300 nan 0.000 0.524 166 G N 1.060 109.846 108.800 -0.024 0.000 2.787 166 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.685 166 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.685 166 G C -0.341 174.528 174.900 -0.052 0.000 1.437 166 G CA -1.124 43.928 45.100 -0.080 0.000 0.872 166 G HN 0.197 nan 8.290 nan 0.000 0.566 167 I N 1.852 122.378 120.570 -0.074 0.000 2.668 167 I HA 0.278 4.447 4.170 -0.002 0.000 0.285 167 I C 1.886 177.980 176.117 -0.038 0.000 1.168 167 I CA 1.637 62.904 61.300 -0.054 0.000 1.424 167 I CB 0.172 38.140 38.000 -0.052 0.000 1.377 167 I HN 2.061 nan 8.210 nan 0.000 0.560 168 G N 4.581 113.358 108.800 -0.039 0.000 2.220 168 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.269 168 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.269 168 G C 1.017 175.897 174.900 -0.034 0.000 0.977 168 G CA 0.340 45.419 45.100 -0.036 0.000 0.634 168 G HN 1.696 nan 8.290 nan 0.000 0.539 169 G N -1.093 107.696 108.800 -0.019 0.000 2.131 169 G HA2 0.024 3.982 3.960 -0.002 0.000 0.223 169 G HA3 0.024 3.982 3.960 -0.002 0.000 0.223 169 G C 1.698 176.593 174.900 -0.009 0.000 0.990 169 G CA 1.586 46.687 45.100 0.002 0.000 0.671 169 G HN 2.234 nan 8.290 nan 0.000 0.521 170 S N 0.680 116.373 115.700 -0.012 0.000 2.365 170 S HA -0.253 4.215 4.470 -0.002 0.000 0.225 170 S C 1.995 176.581 174.600 -0.023 0.000 1.039 170 S CA 2.083 60.277 58.200 -0.011 0.000 1.033 170 S CB -0.451 62.764 63.200 0.025 0.000 0.887 170 S HN 0.513 nan 8.310 nan 0.000 0.447 171 N N 1.868 120.595 118.700 0.045 0.000 2.104 171 N HA -0.026 4.712 4.740 -0.002 0.000 0.190 171 N C 1.603 177.081 175.510 -0.054 0.000 1.024 171 N CA 1.288 54.407 53.050 0.116 0.000 0.853 171 N CB -0.663 37.932 38.487 0.180 0.000 1.008 171 N HN 0.421 nan 8.380 nan 0.000 0.424 172 L N 0.942 122.176 121.223 0.018 0.000 2.109 172 L HA -0.054 4.285 4.340 -0.002 0.000 0.207 172 L C 1.830 178.605 176.870 -0.158 0.000 1.086 172 L CA 1.501 56.337 54.840 -0.006 0.000 0.760 172 L CB -0.559 41.524 42.059 0.039 0.000 0.910 172 L HN 0.190 nan 8.230 nan 0.000 0.437 173 Q N -0.562 119.129 119.800 -0.181 0.000 2.050 173 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 173 Q C 2.130 177.903 176.000 -0.378 0.000 0.980 173 Q CA 1.461 57.138 55.803 -0.210 0.000 0.840 173 Q CB -0.714 27.937 28.738 -0.144 0.000 0.898 173 Q HN 0.643 nan 8.270 nan 0.000 0.424 174 G N 0.851 109.260 108.800 -0.653 0.000 2.422 174 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.218 174 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.218 174 G C 1.516 175.482 174.900 -1.558 0.000 1.146 174 G CA 0.851 45.115 45.100 -1.393 0.000 0.769 174 G HN 0.411 nan 8.290 nan 0.000 0.547 175 A N 0.365 122.579 122.820 -1.010 0.000 1.930 175 A HA -0.047 4.271 4.320 -0.002 0.000 0.217 175 A C 2.331 179.838 177.584 -0.129 0.000 1.175 175 A CA 1.860 53.754 52.037 -0.239 0.000 0.627 175 A CB -0.353 18.640 19.000 -0.013 0.000 0.815 175 A HN 0.453 nan 8.150 nan 0.000 0.443 176 Q N -0.682 119.004 119.800 -0.190 0.000 2.079 176 Q HA -0.123 4.215 4.340 -0.002 0.000 0.200 176 Q C 2.382 178.330 176.000 -0.086 0.000 0.974 176 Q CA 1.423 57.154 55.803 -0.120 0.000 0.840 176 Q CB -0.163 28.505 28.738 -0.117 0.000 0.898 176 Q HN 0.607 nan 8.270 nan 0.000 0.430 177 R N -0.291 120.142 120.500 -0.113 0.000 2.073 177 R HA -0.177 4.162 4.340 -0.002 0.000 0.234 177 R C 2.003 178.362 176.300 0.098 0.000 1.134 177 R CA 1.518 57.600 56.100 -0.030 0.000 0.952 177 R CB -0.453 29.811 30.300 -0.059 0.000 0.850 177 R HN 0.370 nan 8.270 nan 0.000 0.433 178 W N 1.559 122.811 121.300 -0.081 0.000 2.350 178 W HA -0.102 4.557 4.660 -0.002 0.000 0.289 178 W C 1.869 178.424 176.519 0.060 0.000 1.215 178 W CA 1.148 58.538 57.345 0.075 0.000 1.236 178 W CB -0.382 29.236 29.460 0.264 0.000 1.130 178 W HN 0.086 nan 8.180 nan 0.000 0.541 179 A N -0.126 122.645 122.820 -0.081 0.000 2.067 179 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 179 A C 1.846 179.374 177.584 -0.094 0.000 1.156 179 A CA 1.223 53.127 52.037 -0.222 0.000 0.683 179 A CB -0.534 18.350 19.000 -0.194 0.000 0.808 179 A HN 0.515 nan 8.150 nan 0.000 0.455 180 Q N -0.106 119.681 119.800 -0.023 0.000 2.472 180 Q HA 0.019 4.357 4.340 -0.002 0.000 0.208 180 Q C 0.962 176.977 176.000 0.024 0.000 0.958 180 Q CA 1.040 56.841 55.803 -0.004 0.000 0.932 180 Q CB -0.003 28.738 28.738 0.004 0.000 1.007 180 Q HN 0.830 nan 8.270 nan 0.000 0.508 181 T N -3.622 110.965 114.554 0.055 0.000 2.573 181 T HA 0.306 4.655 4.350 -0.002 0.000 0.259 181 T C 0.236 174.991 174.700 0.093 0.000 0.886 181 T CA -0.821 61.332 62.100 0.088 0.000 1.110 181 T CB 0.966 69.919 68.868 0.142 0.000 1.421 181 T HN -0.148 nan 8.240 nan 0.000 0.523 182 N N -0.083 118.699 118.700 0.136 0.000 2.184 182 N HA 0.177 4.915 4.740 -0.002 0.000 0.234 182 N C -0.623 175.024 175.510 0.228 0.000 1.282 182 N CA -0.044 53.094 53.050 0.146 0.000 0.877 182 N CB 0.944 39.484 38.487 0.089 0.000 1.184 182 N HN 0.614 nan 8.380 nan 0.000 0.510 183 T N 4.404 119.124 114.554 0.275 0.000 2.761 183 T HA 0.104 4.452 4.350 -0.002 0.000 0.287 183 T C -2.164 172.723 174.700 0.312 0.000 0.931 183 T CA -0.582 61.660 62.100 0.237 0.000 1.164 183 T CB 0.843 69.823 68.868 0.188 0.000 0.876 183 T HN 0.148 nan 8.240 nan 0.000 0.534 184 P HA 0.153 nan 4.420 nan 0.000 0.270 184 P C -0.641 176.596 177.300 -0.105 0.000 1.223 184 P CA -0.379 62.835 63.100 0.190 0.000 0.785 184 P CB 0.682 32.457 31.700 0.124 0.000 0.923 185 V N 4.001 123.731 119.914 -0.307 0.000 2.350 185 V HA 0.096 4.215 4.120 -0.002 0.000 0.276 185 V C 1.627 177.527 176.094 -0.324 0.000 1.028 185 V CA -0.333 61.626 62.300 -0.570 0.000 0.860 185 V CB 0.928 32.050 31.823 -1.168 0.000 0.990 185 V HN 0.597 nan 8.190 nan 0.000 0.453 186 R N 3.558 123.901 120.500 -0.262 0.000 2.089 186 R HA -0.004 4.335 4.340 -0.002 0.000 0.222 186 R C 0.390 176.576 176.300 -0.190 0.000 1.151 186 R CA 0.826 56.821 56.100 -0.176 0.000 0.908 186 R CB -0.972 29.246 30.300 -0.137 0.000 0.813 186 R HN 0.577 nan 8.270 nan 0.000 0.440 187 D N 1.672 121.941 120.400 -0.218 0.000 2.662 187 D HA -0.078 4.561 4.640 -0.002 0.000 0.233 187 D C 0.888 177.054 176.300 -0.222 0.000 1.129 187 D CA 0.340 54.219 54.000 -0.203 0.000 0.851 187 D CB 0.523 41.188 40.800 -0.225 0.000 1.152 187 D HN 0.119 nan 8.370 nan 0.000 0.507 188 R N 2.956 123.360 120.500 -0.161 0.000 2.073 188 R HA -0.129 4.210 4.340 -0.002 0.000 0.234 188 R C 1.454 177.635 176.300 -0.199 0.000 1.134 188 R CA 1.343 57.352 56.100 -0.151 0.000 0.952 188 R CB -0.292 29.943 30.300 -0.109 0.000 0.850 188 R HN 0.396 nan 8.270 nan 0.000 0.433 189 N N 0.036 118.607 118.700 -0.214 0.000 2.106 189 N HA -0.130 4.609 4.740 -0.002 0.000 0.188 189 N C 1.364 176.686 175.510 -0.313 0.000 1.029 189 N CA 1.353 54.212 53.050 -0.318 0.000 0.848 189 N CB -0.156 38.191 38.487 -0.233 0.000 1.007 189 N HN 0.167 nan 8.380 nan 0.000 0.423 190 K N 0.753 121.006 120.400 -0.245 0.000 2.211 190 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 190 K C 2.030 178.242 176.600 -0.648 0.000 1.047 190 K CA 0.915 56.959 56.287 -0.404 0.000 0.935 190 K CB 0.126 32.273 32.500 -0.588 0.000 0.728 190 K HN 0.084 nan 8.250 nan 0.000 0.452 191 R N 0.182 120.416 120.500 -0.444 0.000 2.062 191 R HA -0.083 4.255 4.340 -0.002 0.000 0.226 191 R C 2.438 178.751 176.300 0.022 0.000 1.125 191 R CA 1.650 57.586 56.100 -0.274 0.000 0.966 191 R CB -0.137 30.037 30.300 -0.210 0.000 0.861 191 R HN 0.308 nan 8.270 nan 0.000 0.433 192 S N 0.029 115.683 115.700 -0.076 0.000 2.368 192 S HA -0.134 4.335 4.470 -0.002 0.000 0.225 192 S C 1.876 176.517 174.600 0.068 0.000 1.030 192 S CA 0.930 59.105 58.200 -0.042 0.000 0.999 192 S CB -0.641 62.443 63.200 -0.193 0.000 0.844 192 S HN 0.199 nan 8.310 nan 0.000 0.459 193 F N 1.144 121.129 119.950 0.059 0.000 2.091 193 F HA -0.028 4.498 4.527 -0.002 0.000 0.299 193 F C 2.281 178.270 175.800 0.315 0.000 1.103 193 F CA 0.578 58.660 58.000 0.137 0.000 1.228 193 F CB -1.128 37.947 39.000 0.125 0.000 0.984 193 F HN 0.244 nan 8.300 nan 0.000 0.477 194 W N 0.130 121.614 121.300 0.307 0.000 2.379 194 W HA -0.071 4.588 4.660 -0.002 0.000 0.307 194 W C 2.467 179.133 176.519 0.245 0.000 1.200 194 W CA 0.628 58.143 57.345 0.284 0.000 1.297 194 W CB -1.497 28.190 29.460 0.379 0.000 1.140 194 W HN 0.002 nan 8.180 nan 0.000 0.507 195 L N -0.342 121.174 121.223 0.488 0.000 2.083 195 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 195 L C 2.648 179.606 176.870 0.146 0.000 1.083 195 L CA 1.667 56.674 54.840 0.277 0.000 0.752 195 L CB -1.045 41.155 42.059 0.234 0.000 0.899 195 L HN -0.050 nan 8.230 nan 0.000 0.433 196 S N -0.484 115.296 115.700 0.133 0.000 2.368 196 S HA -0.129 4.339 4.470 -0.002 0.000 0.224 196 S C 2.115 176.674 174.600 -0.067 0.000 1.029 196 S CA 1.155 59.359 58.200 0.007 0.000 0.988 196 S CB -0.022 63.190 63.200 0.021 0.000 0.838 196 S HN 0.446 nan 8.310 nan 0.000 0.462 197 A N 1.285 124.134 122.820 0.049 0.000 1.933 197 A HA 0.202 4.521 4.320 -0.002 0.000 0.218 197 A C 2.404 180.096 177.584 0.180 0.000 1.175 197 A CA 1.794 53.880 52.037 0.082 0.000 0.628 197 A CB -1.281 17.851 19.000 0.220 0.000 0.814 197 A HN 0.682 nan 8.150 nan 0.000 0.444 198 A N 1.074 123.967 122.820 0.122 0.000 1.858 198 A HA -0.202 4.116 4.320 -0.002 0.000 0.216 198 A C 2.228 179.839 177.584 0.046 0.000 1.190 198 A CA 1.957 54.039 52.037 0.076 0.000 0.617 198 A CB -0.601 18.427 19.000 0.047 0.000 0.827 198 A HN 0.709 nan 8.150 nan 0.000 0.443 199 R N -0.738 119.763 120.500 0.000 0.000 2.115 199 R HA -0.009 4.330 4.340 -0.002 0.000 0.230 199 R C 2.085 178.367 176.300 -0.030 0.000 1.111 199 R CA 1.772 57.850 56.100 -0.036 0.000 0.976 199 R CB -0.740 29.517 30.300 -0.070 0.000 0.870 199 R HN 0.313 nan 8.270 nan 0.000 0.445 200 S N 1.103 116.710 115.700 -0.155 0.000 2.368 200 S HA -0.022 4.447 4.470 -0.002 0.000 0.224 200 S C 2.194 176.998 174.600 0.341 0.000 1.029 200 S CA 1.033 59.050 58.200 -0.305 0.000 0.988 200 S CB -0.180 62.449 63.200 -0.952 0.000 0.838 200 S HN 0.570 nan 8.310 nan 0.000 0.462 201 A N 1.423 124.505 122.820 0.436 0.000 1.933 201 A HA 0.018 4.337 4.320 -0.002 0.000 0.218 201 A C 2.081 179.734 177.584 0.114 0.000 1.175 201 A CA 1.064 53.238 52.037 0.228 0.000 0.628 201 A CB -0.668 18.350 19.000 0.031 0.000 0.814 201 A HN 0.451 nan 8.150 nan 0.000 0.444 202 L N -2.005 119.279 121.223 0.101 0.000 2.056 202 L HA -0.126 4.212 4.340 -0.002 0.000 0.207 202 L C 2.487 179.406 176.870 0.081 0.000 1.078 202 L CA 1.547 56.413 54.840 0.043 0.000 0.749 202 L CB -0.596 41.460 42.059 -0.005 0.000 0.901 202 L HN 0.533 nan 8.230 nan 0.000 0.433 203 F N 1.548 121.533 119.950 0.058 0.000 2.102 203 F HA -0.234 4.291 4.527 -0.002 0.000 0.298 203 F C 2.322 178.231 175.800 0.182 0.000 1.105 203 F CA 1.718 59.789 58.000 0.119 0.000 1.239 203 F CB -0.336 38.830 39.000 0.276 0.000 0.991 203 F HN 0.072 nan 8.300 nan 0.000 0.474 204 N N 0.572 119.415 118.700 0.238 0.000 2.104 204 N HA -0.246 4.493 4.740 -0.002 0.000 0.190 204 N C 1.876 177.360 175.510 -0.044 0.000 1.024 204 N CA 1.613 54.751 53.050 0.146 0.000 0.853 204 N CB -0.703 37.899 38.487 0.192 0.000 1.008 204 N HN 0.580 nan 8.380 nan 0.000 0.424 205 Q N 0.359 120.119 119.800 -0.067 0.000 2.079 205 Q HA 0.001 4.339 4.340 -0.002 0.000 0.200 205 Q C 1.973 177.919 176.000 -0.091 0.000 0.974 205 Q CA 1.078 56.825 55.803 -0.093 0.000 0.840 205 Q CB -0.066 28.622 28.738 -0.083 0.000 0.898 205 Q HN 0.363 nan 8.270 nan 0.000 0.430 206 I N -0.135 120.367 120.570 -0.114 0.000 2.226 206 I HA -0.266 3.902 4.170 -0.002 0.000 0.245 206 I C 2.155 178.229 176.117 -0.072 0.000 1.100 206 I CA 0.827 62.080 61.300 -0.080 0.000 1.374 206 I CB -0.230 37.722 38.000 -0.079 0.000 1.057 206 I HN 0.136 nan 8.210 nan 0.000 0.413 207 V N 1.088 120.852 119.914 -0.250 0.000 2.295 207 V HA -0.281 3.837 4.120 -0.002 0.000 0.246 207 V C 2.750 178.808 176.094 -0.060 0.000 1.049 207 V CA 1.962 64.116 62.300 -0.243 0.000 1.024 207 V CB -0.993 30.544 31.823 -0.477 0.000 0.648 207 V HN 0.496 nan 8.190 nan 0.000 0.447 208 A N -0.583 122.262 122.820 0.040 0.000 1.978 208 A HA -0.221 4.097 4.320 -0.002 0.000 0.220 208 A C 2.196 179.792 177.584 0.020 0.000 1.170 208 A CA 1.768 53.834 52.037 0.049 0.000 0.636 208 A CB -0.371 18.608 19.000 -0.035 0.000 0.810 208 A HN 0.526 nan 8.150 nan 0.000 0.448 209 E N -0.552 119.667 120.200 0.031 0.000 2.072 209 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 209 E C 2.135 178.891 176.600 0.260 0.000 0.982 209 E CA 1.126 57.576 56.400 0.083 0.000 0.803 209 E CB -0.347 29.338 29.700 -0.025 0.000 0.755 209 E HN 0.638 nan 8.360 nan 0.000 0.453 210 R N 0.679 121.360 120.500 0.302 0.000 2.120 210 R HA -0.029 4.310 4.340 -0.002 0.000 0.234 210 R C 2.207 178.510 176.300 0.005 0.000 1.123 210 R CA 0.697 56.884 56.100 0.145 0.000 0.975 210 R CB -0.258 30.019 30.300 -0.038 0.000 0.866 210 R HN 0.108 nan 8.270 nan 0.000 0.446 211 L N 0.146 121.367 121.223 -0.003 0.000 2.552 211 L HA -0.019 4.320 4.340 -0.002 0.000 0.227 211 L C 1.488 178.356 176.870 -0.004 0.000 1.146 211 L CA 0.882 55.701 54.840 -0.034 0.000 0.858 211 L CB -0.052 41.977 42.059 -0.050 0.000 0.969 211 L HN 0.104 nan 8.230 nan 0.000 0.451 212 K N 0.016 120.436 120.400 0.033 0.000 2.444 212 K HA 0.073 4.391 4.320 -0.002 0.000 0.193 212 K C 0.256 176.876 176.600 0.033 0.000 1.024 212 K CA 0.119 56.427 56.287 0.035 0.000 1.077 212 K CB 0.268 32.797 32.500 0.047 0.000 0.833 212 K HN 0.269 nan 8.250 nan 0.000 0.517 213 K N 0.066 120.478 120.400 0.020 0.000 2.126 213 K HA 0.236 4.554 4.320 -0.002 0.000 0.257 213 K C 1.072 177.663 176.600 -0.016 0.000 1.007 213 K CA -0.232 56.056 56.287 0.001 0.000 0.928 213 K CB 1.106 33.578 32.500 -0.045 0.000 1.013 213 K HN -0.120 nan 8.250 nan 0.000 0.473 214 A N 1.252 124.063 122.820 -0.014 0.000 1.859 214 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 214 A C 0.680 178.248 177.584 -0.026 0.000 1.198 214 A CA 1.771 53.799 52.037 -0.016 0.000 0.629 214 A CB -0.308 18.685 19.000 -0.012 0.000 0.830 214 A HN 0.778 nan 8.150 nan 0.000 0.446 215 D N -1.103 119.275 120.400 -0.036 0.000 2.454 215 D HA 0.435 5.074 4.640 -0.002 0.000 0.225 215 D C 0.861 177.122 176.300 -0.064 0.000 1.081 215 D CA -0.269 53.705 54.000 -0.043 0.000 0.864 215 D CB 1.197 41.975 40.800 -0.036 0.000 1.040 215 D HN -0.061 nan 8.370 nan 0.000 0.517 216 V N 3.929 123.803 119.914 -0.067 0.000 2.407 216 V HA -0.161 3.957 4.120 -0.002 0.000 0.248 216 V C 1.614 177.653 176.094 -0.093 0.000 1.055 216 V CA 1.382 63.629 62.300 -0.089 0.000 1.049 216 V CB -0.590 31.179 31.823 -0.090 0.000 0.662 216 V HN 0.674 nan 8.190 nan 0.000 0.455 217 N N 0.039 118.701 118.700 -0.064 0.000 2.320 217 N HA 0.077 4.816 4.740 -0.002 0.000 0.237 217 N C 0.556 176.038 175.510 -0.047 0.000 1.129 217 N CA -0.190 52.831 53.050 -0.048 0.000 0.854 217 N CB 0.219 38.701 38.487 -0.008 0.000 1.083 217 N HN 0.514 nan 8.380 nan 0.000 0.504 218 Q N 1.629 121.389 119.800 -0.067 0.000 2.295 218 Q HA 0.170 4.508 4.340 -0.002 0.000 0.259 218 Q C -0.607 175.349 176.000 -0.072 0.000 0.976 218 Q CA -0.367 55.401 55.803 -0.059 0.000 0.923 218 Q CB 0.990 29.692 28.738 -0.061 0.000 1.185 218 Q HN -0.007 nan 8.270 nan 0.000 0.410 219 V N 5.231 125.116 119.914 -0.048 0.000 2.614 219 V HA 0.204 4.322 4.120 -0.002 0.000 0.291 219 V C 0.356 176.423 176.094 -0.044 0.000 1.049 219 V CA -0.224 62.047 62.300 -0.047 0.000 1.038 219 V CB 0.774 32.584 31.823 -0.022 0.000 0.980 219 V HN 0.645 nan 8.190 nan 0.000 0.481 220 V N 1.153 121.035 119.914 -0.054 0.000 3.046 220 V HA 0.625 4.744 4.120 -0.002 0.000 0.316 220 V C -0.259 175.829 176.094 -0.011 0.000 1.104 220 V CA -1.195 61.082 62.300 -0.038 0.000 1.006 220 V CB 1.886 33.669 31.823 -0.066 0.000 1.058 220 V HN 0.748 nan 8.190 nan 0.000 0.440 221 D N 1.692 122.096 120.400 0.007 0.000 2.520 221 D HA 0.419 5.058 4.640 -0.002 0.000 0.243 221 D C 1.238 177.559 176.300 0.036 0.000 1.160 221 D CA 2.361 56.377 54.000 0.028 0.000 0.877 221 D CB 0.356 41.174 40.800 0.030 0.000 1.150 221 D HN 1.625 nan 8.370 nan 0.000 0.494 222 G N 3.208 112.040 108.800 0.052 0.000 2.176 222 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.232 222 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.232 222 G C 0.176 175.112 174.900 0.060 0.000 0.986 222 G CA -0.033 45.108 45.100 0.069 0.000 0.643 222 G HN 0.624 nan 8.290 nan 0.000 0.522 223 D N 0.932 121.346 120.400 0.024 0.000 2.423 223 D HA 0.516 5.154 4.640 -0.002 0.000 0.238 223 D C 0.719 177.015 176.300 -0.007 0.000 1.142 223 D CA 1.021 55.013 54.000 -0.013 0.000 0.884 223 D CB 1.198 41.967 40.800 -0.051 0.000 1.199 223 D HN 0.711 nan 8.370 nan 0.000 0.438 224 A N 3.449 126.238 122.820 -0.053 0.000 2.366 224 A HA 0.428 4.747 4.320 -0.002 0.000 0.322 224 A C -0.166 177.352 177.584 -0.110 0.000 1.397 224 A CA -0.558 51.444 52.037 -0.059 0.000 0.984 224 A CB -0.112 18.667 19.000 -0.368 0.000 1.149 224 A HN 0.476 nan 8.150 nan 0.000 0.540 225 L N 2.479 123.600 121.223 -0.171 0.000 2.264 225 L HA 0.413 4.752 4.340 -0.002 0.000 0.289 225 L C 0.443 177.214 176.870 -0.165 0.000 1.044 225 L CA -0.269 54.414 54.840 -0.262 0.000 0.807 225 L CB 1.309 43.081 42.059 -0.480 0.000 1.192 225 L HN 0.796 nan 8.230 nan 0.000 0.425 226 Q N 2.757 122.548 119.800 -0.014 0.000 2.256 226 Q HA 0.461 4.799 4.340 -0.002 0.000 0.257 226 Q C -0.993 175.075 176.000 0.112 0.000 0.936 226 Q CA -0.907 54.968 55.803 0.120 0.000 0.903 226 Q CB 1.736 30.541 28.738 0.112 0.000 1.263 226 Q HN 0.511 nan 8.270 nan 0.000 0.440 227 L N 2.813 124.142 121.223 0.176 0.000 2.453 227 L HA 0.230 4.569 4.340 -0.002 0.000 0.272 227 L C 0.174 177.126 176.870 0.138 0.000 1.182 227 L CA 0.169 55.110 54.840 0.169 0.000 0.858 227 L CB 0.810 42.981 42.059 0.187 0.000 1.120 227 L HN 0.732 nan 8.230 nan 0.000 0.474 228 A N 2.857 125.755 122.820 0.131 0.000 2.540 228 A HA 0.416 4.735 4.320 -0.002 0.000 0.239 228 A C 1.358 179.016 177.584 0.123 0.000 1.061 228 A CA 0.442 52.558 52.037 0.132 0.000 0.758 228 A CB -0.369 18.716 19.000 0.143 0.000 0.991 228 A HN 1.193 nan 8.150 nan 0.000 0.502 229 G N 1.491 110.369 108.800 0.131 0.000 2.205 229 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.261 229 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.261 229 G C 0.291 175.265 174.900 0.123 0.000 0.980 229 G CA 1.002 46.180 45.100 0.129 0.000 0.632 229 G HN 1.734 nan 8.290 nan 0.000 0.533 230 R N -2.104 118.469 120.500 0.120 0.000 2.810 230 R HA 0.693 5.032 4.340 -0.002 0.000 0.266 230 R C 1.269 177.650 176.300 0.134 0.000 1.061 230 R CA -0.161 56.010 56.100 0.118 0.000 0.943 230 R CB 0.386 30.749 30.300 0.105 0.000 1.237 230 R HN 0.459 nan 8.270 nan 0.000 0.459 231 G N 0.087 108.969 108.800 0.137 0.000 2.430 231 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.216 231 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.216 231 G C 0.442 175.493 174.900 0.253 0.000 1.146 231 G CA 0.428 45.636 45.100 0.180 0.000 0.793 231 G HN 0.571 nan 8.290 nan 0.000 0.537 232 S N 1.397 117.200 115.700 0.172 0.000 2.626 232 S HA 0.233 4.702 4.470 -0.002 0.000 0.303 232 S C -0.084 174.671 174.600 0.258 0.000 1.256 232 S CA -0.178 58.101 58.200 0.132 0.000 1.069 232 S CB -0.206 63.050 63.200 0.093 0.000 0.807 232 S HN 0.418 nan 8.310 nan 0.000 0.500 233 W N 4.941 126.324 121.300 0.139 0.000 3.062 233 W HA 0.695 5.354 4.660 -0.001 0.000 0.336 233 W C -1.775 174.870 176.519 0.209 0.000 1.224 233 W CA -1.663 55.743 57.345 0.102 0.000 1.159 233 W CB 0.405 29.873 29.460 0.013 0.000 1.454 233 W HN 0.606 nan 8.180 nan 0.000 0.569 234 F N -0.812 119.344 119.950 0.343 0.000 2.685 234 F HA 0.742 5.268 4.527 -0.001 0.000 0.315 234 F C -1.353 174.644 175.800 0.328 0.000 1.126 234 F CA -1.740 56.370 58.000 0.184 0.000 0.950 234 F CB 0.586 39.613 39.000 0.044 0.000 1.360 234 F HN 0.093 nan 8.300 nan 0.000 0.469 235 V N 2.281 122.447 119.914 0.419 0.000 2.498 235 V HA 0.642 4.760 4.120 -0.002 0.000 0.279 235 V C 0.588 176.835 176.094 0.255 0.000 1.048 235 V CA -0.343 62.129 62.300 0.286 0.000 0.967 235 V CB 0.665 32.649 31.823 0.267 0.000 0.988 235 V HN 1.080 nan 8.190 nan 0.000 0.473 236 A N 4.225 127.125 122.820 0.132 0.000 2.322 236 A HA 0.743 5.062 4.320 -0.002 0.000 0.269 236 A C 0.457 178.111 177.584 0.117 0.000 1.094 236 A CA -0.031 52.081 52.037 0.127 0.000 0.807 236 A CB 0.484 19.513 19.000 0.048 0.000 1.047 236 A HN 1.031 nan 8.150 nan 0.000 0.487 237 T N -1.815 112.805 114.554 0.110 0.000 2.900 237 T HA 0.463 4.812 4.350 -0.002 0.000 0.295 237 T C 0.902 175.640 174.700 0.062 0.000 1.044 237 T CA 0.068 62.217 62.100 0.082 0.000 0.995 237 T CB 1.082 70.000 68.868 0.083 0.000 1.072 237 T HN 0.470 nan 8.240 nan 0.000 0.473 238 T N 1.244 115.826 114.554 0.047 0.000 2.649 238 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 238 T C 2.478 177.201 174.700 0.037 0.000 1.036 238 T CA 2.581 64.703 62.100 0.036 0.000 1.157 238 T CB -0.968 67.917 68.868 0.030 0.000 0.861 238 T HN 0.953 nan 8.240 nan 0.000 0.445 239 E N 1.540 121.763 120.200 0.039 0.000 2.171 239 E HA -0.199 4.149 4.350 -0.002 0.000 0.197 239 E C 1.871 178.496 176.600 0.041 0.000 0.997 239 E CA 1.353 57.774 56.400 0.036 0.000 0.810 239 E CB -0.478 29.243 29.700 0.034 0.000 0.738 239 E HN 0.545 nan 8.360 nan 0.000 0.467 240 E N -0.592 119.641 120.200 0.056 0.000 2.481 240 E HA 0.256 4.604 4.350 -0.002 0.000 0.198 240 E C 2.082 178.722 176.600 0.067 0.000 1.027 240 E CA -0.178 56.262 56.400 0.066 0.000 0.900 240 E CB 0.182 29.939 29.700 0.095 0.000 0.993 240 E HN 0.553 nan 8.360 nan 0.000 0.482 241 L N 0.738 121.993 121.223 0.052 0.000 1.997 241 L HA -0.295 4.044 4.340 -0.002 0.000 0.216 241 L C 2.479 179.372 176.870 0.038 0.000 1.074 241 L CA 1.815 56.680 54.840 0.042 0.000 0.763 241 L CB -0.758 41.317 42.059 0.027 0.000 0.890 241 L HN 0.125 nan 8.230 nan 0.000 0.434 242 A N -0.024 122.816 122.820 0.033 0.000 1.873 242 A HA -0.310 4.009 4.320 -0.002 0.000 0.218 242 A C 2.179 179.784 177.584 0.035 0.000 1.193 242 A CA 2.283 54.337 52.037 0.028 0.000 0.629 242 A CB -0.619 18.395 19.000 0.024 0.000 0.826 242 A HN 0.473 nan 8.150 nan 0.000 0.447 243 E N -0.599 119.627 120.200 0.044 0.000 2.106 243 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 243 E C 1.724 178.364 176.600 0.067 0.000 0.984 243 E CA 0.872 57.302 56.400 0.051 0.000 0.806 243 E CB -0.305 29.427 29.700 0.053 0.000 0.750 243 E HN 0.326 nan 8.360 nan 0.000 0.458 244 L N 0.918 122.189 121.223 0.081 0.000 2.046 244 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 244 L C 2.357 179.262 176.870 0.058 0.000 1.077 244 L CA 1.620 56.516 54.840 0.093 0.000 0.747 244 L CB -1.218 40.900 42.059 0.098 0.000 0.896 244 L HN 0.263 nan 8.230 nan 0.000 0.432 245 Q N -0.768 119.056 119.800 0.040 0.000 2.096 245 Q HA -0.225 4.113 4.340 -0.002 0.000 0.204 245 Q C 2.502 178.519 176.000 0.029 0.000 0.982 245 Q CA 1.581 57.399 55.803 0.026 0.000 0.850 245 Q CB -0.327 28.421 28.738 0.017 0.000 0.901 245 Q HN 0.378 nan 8.270 nan 0.000 0.422 246 R N 0.753 121.273 120.500 0.034 0.000 2.081 246 R HA -0.076 4.262 4.340 -0.002 0.000 0.235 246 R C 2.158 178.481 176.300 0.038 0.000 1.131 246 R CA 1.526 57.644 56.100 0.031 0.000 0.960 246 R CB -0.378 29.940 30.300 0.031 0.000 0.856 246 R HN 0.421 nan 8.270 nan 0.000 0.436 247 R N -0.460 120.072 120.500 0.054 0.000 2.092 247 R HA 0.035 4.374 4.340 -0.002 0.000 0.231 247 R C 2.484 178.822 176.300 0.063 0.000 1.119 247 R CA 1.571 57.711 56.100 0.066 0.000 0.970 247 R CB -0.557 29.802 30.300 0.098 0.000 0.864 247 R HN 0.226 nan 8.270 nan 0.000 0.440 248 V N 2.031 121.979 119.914 0.057 0.000 2.358 248 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 248 V C 1.742 177.870 176.094 0.057 0.000 1.047 248 V CA 1.679 64.015 62.300 0.059 0.000 1.035 248 V CB -0.476 31.369 31.823 0.036 0.000 0.658 248 V HN 0.339 nan 8.190 nan 0.000 0.452 249 N N 0.467 119.188 118.700 0.034 0.000 2.223 249 N HA -0.147 4.592 4.740 -0.002 0.000 0.185 249 N C 1.317 176.824 175.510 -0.004 0.000 1.016 249 N CA 1.500 54.560 53.050 0.016 0.000 0.863 249 N CB -0.354 38.139 38.487 0.010 0.000 0.983 249 N HN 0.496 nan 8.380 nan 0.000 0.429 250 D N 0.484 120.888 120.400 0.006 0.000 2.363 250 D HA 0.052 4.691 4.640 -0.002 0.000 0.226 250 D C 0.139 176.428 176.300 -0.019 0.000 1.020 250 D CA 0.247 54.242 54.000 -0.008 0.000 0.892 250 D CB 0.053 40.860 40.800 0.011 0.000 0.900 250 D HN 0.184 nan 8.370 nan 0.000 0.531 251 K N -0.687 119.717 120.400 0.006 0.000 3.230 251 K HA -0.246 4.073 4.320 -0.002 0.000 0.285 251 K C 0.512 177.174 176.600 0.104 0.000 1.196 251 K CA 0.566 56.884 56.287 0.052 0.000 0.838 251 K CB -1.396 31.007 32.500 -0.162 0.000 1.262 251 K HN 0.306 nan 8.250 nan 0.000 0.492 252 E N 0.123 120.377 120.200 0.091 0.000 2.216 252 E HA 0.114 4.463 4.350 -0.002 0.000 0.192 252 E C 0.799 177.471 176.600 0.120 0.000 0.973 252 E CA 0.520 56.979 56.400 0.098 0.000 0.851 252 E CB 0.307 30.059 29.700 0.087 0.000 0.804 252 E HN 0.271 nan 8.360 nan 0.000 0.477 256 T N 1.727 116.231 114.554 -0.084 0.000 2.942 256 T HA 0.950 5.299 4.350 -0.002 0.000 0.289 256 T C -0.452 174.228 174.700 -0.033 0.000 1.044 256 T CA -0.669 61.396 62.100 -0.058 0.000 1.023 256 T CB 2.355 71.141 68.868 -0.137 0.000 1.123 256 T HN 0.791 nan 8.240 nan 0.000 0.512 257 A N 0.636 123.500 122.820 0.073 0.000 2.380 257 A HA 0.907 5.226 4.320 -0.002 0.000 0.315 257 A C 0.254 177.910 177.584 0.120 0.000 1.101 257 A CA -0.788 51.287 52.037 0.064 0.000 0.771 257 A CB 0.988 19.935 19.000 -0.088 0.000 1.287 257 A HN 1.488 nan 8.150 nan 0.000 0.436 258 A N 0.185 123.012 122.820 0.013 0.000 2.425 258 A HA 0.533 4.851 4.320 -0.002 0.000 0.242 258 A C -0.555 176.976 177.584 -0.090 0.000 1.077 258 A CA 0.011 51.960 52.037 -0.147 0.000 0.781 258 A CB 0.020 18.778 19.000 -0.403 0.000 1.020 258 A HN 1.033 nan 8.150 nan 0.000 0.494 259 L N 3.366 124.460 121.223 -0.215 0.000 2.408 259 L HA 0.380 4.719 4.340 -0.002 0.000 0.257 259 L C -2.324 174.334 176.870 -0.353 0.000 1.053 259 L CA -1.946 52.805 54.840 -0.148 0.000 0.922 259 L CB 0.846 42.855 42.059 -0.083 0.000 1.261 259 L HN 0.371 nan 8.230 nan 0.000 0.458 260 P HA 0.339 nan 4.420 nan 0.000 0.266 260 P C 0.184 177.357 177.300 -0.212 0.000 1.180 260 P CA 0.318 63.021 63.100 -0.661 0.000 0.765 260 P CB 0.691 32.109 31.700 -0.469 0.000 0.806 261 G N 0.215 109.009 108.800 -0.011 0.000 2.323 261 G HA2 0.355 4.313 3.960 -0.002 0.000 0.291 261 G HA3 0.355 4.313 3.960 -0.002 0.000 0.291 261 G C -0.795 174.223 174.900 0.197 0.000 1.278 261 G CA -0.300 44.851 45.100 0.086 0.000 0.860 261 G HN 0.526 nan 8.290 nan 0.000 0.504 262 S N -0.585 115.197 115.700 0.137 0.000 2.596 262 S HA 0.622 5.090 4.470 -0.002 0.000 0.260 262 S C 1.226 175.926 174.600 0.167 0.000 1.336 262 S CA 1.194 59.477 58.200 0.138 0.000 0.993 262 S CB 0.747 64.003 63.200 0.092 0.000 0.923 262 S HN 2.762 nan 8.310 nan 0.000 0.567 263 G N 0.585 109.471 108.800 0.143 0.000 2.698 263 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.233 263 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.233 263 G C -0.833 174.186 174.900 0.199 0.000 1.352 263 G CA -0.252 44.937 45.100 0.148 0.000 0.879 263 G HN 0.911 nan 8.290 nan 0.000 0.567 264 E N -0.466 119.856 120.200 0.204 0.000 2.313 264 E HA 0.320 4.668 4.350 -0.002 0.000 0.272 264 E C 0.535 177.365 176.600 0.385 0.000 1.038 264 E CA -0.680 55.857 56.400 0.230 0.000 0.863 264 E CB 0.720 30.527 29.700 0.178 0.000 1.060 264 E HN 0.450 nan 8.360 nan 0.000 0.402 265 W N 1.378 122.712 121.300 0.057 0.000 2.425 265 W HA 0.017 4.675 4.660 -0.003 0.000 0.277 265 W C 1.557 178.061 176.519 -0.026 0.000 1.231 265 W CA 1.117 58.474 57.345 0.021 0.000 1.248 265 W CB -0.387 29.080 29.460 0.012 0.000 1.117 265 W HN 0.933 nan 8.180 nan 0.000 0.568 266 G N -1.234 107.725 108.800 0.264 0.000 2.376 266 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.208 266 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.208 266 G C 0.571 175.571 174.900 0.165 0.000 1.032 266 G CA 0.081 45.289 45.100 0.180 0.000 0.641 266 G HN 0.238 nan 8.290 nan 0.000 0.503 267 T N 0.636 115.259 114.554 0.115 0.000 2.860 267 T HA 0.661 5.009 4.350 -0.002 0.000 0.299 267 T C -0.202 174.577 174.700 0.133 0.000 1.045 267 T CA 0.044 62.213 62.100 0.115 0.000 1.071 267 T CB 2.077 71.015 68.868 0.118 0.000 0.985 267 T HN 0.466 nan 8.240 nan 0.000 0.537 268 Q N 0.421 120.289 119.800 0.112 0.000 2.484 268 Q HA 0.562 4.901 4.340 -0.002 0.000 0.285 268 Q C 0.378 176.420 176.000 0.070 0.000 1.097 268 Q CA -0.868 54.990 55.803 0.091 0.000 0.802 268 Q CB 2.313 31.112 28.738 0.101 0.000 1.444 268 Q HN 0.802 nan 8.270 nan 0.000 0.429 269 R N 0.519 121.050 120.500 0.052 0.000 3.772 269 R HA -0.335 4.004 4.340 -0.002 0.000 0.480 269 R C 1.425 177.755 176.300 0.050 0.000 0.241 269 R CA 2.103 58.229 56.100 0.043 0.000 1.508 269 R CB -1.160 29.166 30.300 0.043 0.000 0.956 269 R HN 0.868 nan 8.270 nan 0.000 0.583 270 E N -0.022 120.208 120.200 0.051 0.000 2.035 270 E HA -0.281 4.068 4.350 -0.002 0.000 0.204 270 E C 1.944 178.601 176.600 0.094 0.000 1.025 270 E CA 1.860 58.296 56.400 0.061 0.000 0.835 270 E CB -0.215 29.510 29.700 0.042 0.000 0.764 270 E HN 0.529 nan 8.360 nan 0.000 0.457 271 A N 0.791 123.655 122.820 0.074 0.000 1.917 271 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 271 A C 2.157 179.842 177.584 0.169 0.000 1.182 271 A CA 1.649 53.741 52.037 0.092 0.000 0.633 271 A CB -0.740 18.283 19.000 0.039 0.000 0.819 271 A HN 0.404 nan 8.150 nan 0.000 0.448 272 L N -0.372 120.927 121.223 0.127 0.000 2.046 272 L HA -0.028 4.310 4.340 -0.002 0.000 0.208 272 L C 2.662 179.592 176.870 0.101 0.000 1.077 272 L CA 2.170 57.084 54.840 0.124 0.000 0.747 272 L CB -0.861 41.235 42.059 0.063 0.000 0.896 272 L HN 0.342 nan 8.230 nan 0.000 0.432 273 A N -0.839 122.030 122.820 0.083 0.000 1.908 273 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 273 A C 2.290 179.924 177.584 0.084 0.000 1.181 273 A CA 1.921 53.989 52.037 0.051 0.000 0.627 273 A CB -1.233 17.797 19.000 0.051 0.000 0.818 273 A HN 0.558 nan 8.150 nan 0.000 0.445 274 F N 1.022 120.984 119.950 0.020 0.000 2.046 274 F HA -0.209 4.317 4.527 -0.002 0.000 0.297 274 F C 2.322 178.154 175.800 0.053 0.000 1.123 274 F CA 2.395 60.410 58.000 0.024 0.000 1.199 274 F CB -0.315 38.694 39.000 0.015 0.000 0.972 274 F HN 0.365 nan 8.300 nan 0.000 0.474 275 E N -0.301 120.077 120.200 0.296 0.000 2.118 275 E HA -0.277 4.072 4.350 -0.002 0.000 0.195 275 E C 2.144 178.891 176.600 0.246 0.000 0.992 275 E CA 1.578 58.143 56.400 0.275 0.000 0.804 275 E CB -0.358 29.603 29.700 0.434 0.000 0.741 275 E HN 0.657 nan 8.360 nan 0.000 0.458 276 Q N 0.225 120.115 119.800 0.149 0.000 2.119 276 Q HA -0.084 4.254 4.340 -0.002 0.000 0.201 276 Q C 2.230 178.215 176.000 -0.025 0.000 0.972 276 Q CA 1.177 56.995 55.803 0.024 0.000 0.847 276 Q CB -0.105 28.537 28.738 -0.159 0.000 0.903 276 Q HN 0.222 nan 8.270 nan 0.000 0.433 277 A N 1.224 123.985 122.820 -0.098 0.000 1.930 277 A HA -0.044 4.274 4.320 -0.002 0.000 0.217 277 A C 2.325 179.792 177.584 -0.194 0.000 1.175 277 A CA 1.342 53.289 52.037 -0.149 0.000 0.627 277 A CB -0.709 18.178 19.000 -0.188 0.000 0.815 277 A HN 0.373 nan 8.150 nan 0.000 0.443 278 A N -0.276 122.363 122.820 -0.301 0.000 2.024 278 A HA 0.018 4.337 4.320 -0.002 0.000 0.220 278 A C 1.690 179.200 177.584 -0.124 0.000 1.164 278 A CA 2.053 53.916 52.037 -0.290 0.000 0.643 278 A CB -0.731 18.053 19.000 -0.359 0.000 0.806 278 A HN 1.246 nan 8.150 nan 0.000 0.451 279 V N -5.095 114.796 119.914 -0.038 0.000 3.078 279 V HA 0.659 4.778 4.120 -0.002 0.000 0.344 279 V C 1.499 177.605 176.094 0.020 0.000 1.409 279 V CA 0.179 62.483 62.300 0.007 0.000 1.146 279 V CB -0.723 31.140 31.823 0.066 0.000 1.126 279 V HN 0.421 nan 8.190 nan 0.000 0.513 280 A N 1.291 124.101 122.820 -0.016 0.000 1.986 280 A HA -0.030 4.288 4.320 -0.002 0.000 0.220 280 A C 2.294 179.865 177.584 -0.021 0.000 1.171 280 A CA 2.447 54.470 52.037 -0.023 0.000 0.640 280 A CB -0.478 18.493 19.000 -0.049 0.000 0.811 280 A HN 1.225 nan 8.150 nan 0.000 0.451 281 A N -0.916 121.887 122.820 -0.028 0.000 2.119 281 A HA 0.065 4.384 4.320 -0.002 0.000 0.216 281 A C 1.077 178.648 177.584 -0.022 0.000 1.152 281 A CA 0.689 52.709 52.037 -0.029 0.000 0.708 281 A CB -0.059 18.918 19.000 -0.039 0.000 0.805 281 A HN 0.330 nan 8.150 nan 0.000 0.460 282 E N 0.883 121.077 120.200 -0.010 0.000 2.354 282 E HA 0.050 4.398 4.350 -0.002 0.000 0.260 282 E C 1.231 177.837 176.600 0.011 0.000 1.405 282 E CA 0.602 56.999 56.400 -0.005 0.000 1.728 282 E CB -0.688 29.012 29.700 -0.001 0.000 1.471 282 E HN 0.702 nan 8.360 nan 0.000 0.441 283 T N -2.462 112.092 114.554 0.001 0.000 2.833 283 T HA -0.153 4.195 4.350 -0.002 0.000 0.269 283 T C 1.550 176.244 174.700 -0.009 0.000 1.054 283 T CA 0.968 63.069 62.100 0.003 0.000 1.135 283 T CB 0.081 68.943 68.868 -0.011 0.000 0.869 283 T HN 0.223 nan 8.240 nan 0.000 0.466 284 E N 1.107 121.292 120.200 -0.025 0.000 2.047 284 E HA 0.029 4.378 4.350 -0.002 0.000 0.191 284 E C 2.262 178.823 176.600 -0.065 0.000 0.987 284 E CA 1.044 57.416 56.400 -0.046 0.000 0.799 284 E CB -0.313 29.357 29.700 -0.050 0.000 0.752 284 E HN 0.433 nan 8.360 nan 0.000 0.449 285 L N 0.926 122.118 121.223 -0.050 0.000 2.056 285 L HA -0.215 4.124 4.340 -0.002 0.000 0.207 285 L C 2.619 179.470 176.870 -0.031 0.000 1.078 285 L CA 1.146 55.951 54.840 -0.057 0.000 0.749 285 L CB -0.340 41.698 42.059 -0.035 0.000 0.901 285 L HN 0.172 nan 8.230 nan 0.000 0.433 286 Q N -0.300 119.512 119.800 0.020 0.000 2.061 286 Q HA -0.236 4.103 4.340 -0.002 0.000 0.204 286 Q C 2.406 178.436 176.000 0.050 0.000 0.984 286 Q CA 1.798 57.653 55.803 0.086 0.000 0.846 286 Q CB -0.286 28.548 28.738 0.161 0.000 0.902 286 Q HN 0.574 nan 8.270 nan 0.000 0.421 287 A N 0.825 123.648 122.820 0.006 0.000 1.930 287 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 287 A C 2.042 179.586 177.584 -0.067 0.000 1.175 287 A CA 1.098 53.124 52.037 -0.019 0.000 0.627 287 A CB -0.564 18.418 19.000 -0.031 0.000 0.815 287 A HN 0.364 nan 8.150 nan 0.000 0.443 288 L N -0.048 121.097 121.223 -0.130 0.000 1.989 288 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 288 L C 2.222 178.984 176.870 -0.181 0.000 1.071 288 L CA 1.932 56.619 54.840 -0.257 0.000 0.749 288 L CB -0.675 41.149 42.059 -0.391 0.000 0.890 288 L HN 0.375 nan 8.230 nan 0.000 0.431 289 L N -1.252 119.912 121.223 -0.098 0.000 2.079 289 L HA -0.218 4.120 4.340 -0.002 0.000 0.210 289 L C 2.422 179.297 176.870 0.008 0.000 1.081 289 L CA 1.111 55.932 54.840 -0.032 0.000 0.752 289 L CB -0.686 41.372 42.059 -0.002 0.000 0.896 289 L HN 0.199 nan 8.230 nan 0.000 0.433 290 V N 0.469 120.397 119.914 0.022 0.000 2.307 290 V HA -0.254 3.864 4.120 -0.002 0.000 0.245 290 V C 2.644 178.755 176.094 0.028 0.000 1.045 290 V CA 2.142 64.470 62.300 0.047 0.000 1.024 290 V CB -0.785 31.071 31.823 0.056 0.000 0.651 290 V HN 0.596 nan 8.190 nan 0.000 0.449 291 R N 0.478 120.978 120.500 0.001 0.000 2.148 291 R HA -0.077 4.262 4.340 -0.002 0.000 0.223 291 R C 1.391 177.710 176.300 0.032 0.000 1.088 291 R CA 1.256 57.362 56.100 0.010 0.000 0.985 291 R CB -0.339 29.956 30.300 -0.008 0.000 0.880 291 R HN 0.377 nan 8.270 nan 0.000 0.451 292 E N 1.571 121.786 120.200 0.026 0.000 2.476 292 E HA 0.039 4.387 4.350 -0.002 0.000 0.191 292 E C -0.295 176.344 176.600 0.066 0.000 1.064 292 E CA 0.040 56.483 56.400 0.071 0.000 0.866 292 E CB 0.167 29.924 29.700 0.095 0.000 0.952 292 E HN 0.314 nan 8.360 nan 0.000 0.492 293 K N -0.059 120.373 120.400 0.053 0.000 3.077 293 K HA -0.141 4.178 4.320 -0.002 0.000 0.264 293 K C -0.518 176.115 176.600 0.055 0.000 1.008 293 K CA 0.254 56.574 56.287 0.055 0.000 0.740 293 K CB -1.887 30.645 32.500 0.052 0.000 1.273 293 K HN -0.062 nan 8.250 nan 0.000 0.477 294 V N 2.049 121.995 119.914 0.053 0.000 2.339 294 V HA 0.055 4.174 4.120 -0.002 0.000 0.261 294 V C 0.914 177.038 176.094 0.051 0.000 1.058 294 V CA -0.456 61.872 62.300 0.047 0.000 0.897 294 V CB 0.992 32.838 31.823 0.038 0.000 1.052 294 V HN 0.147 nan 8.190 nan 0.000 0.480 295 E N 3.235 123.470 120.200 0.057 0.000 2.452 295 E HA 0.177 4.526 4.350 -0.002 0.000 0.261 295 E C 0.557 177.190 176.600 0.056 0.000 0.987 295 E CA 0.127 56.570 56.400 0.073 0.000 0.926 295 E CB 1.124 30.872 29.700 0.080 0.000 0.934 295 E HN 0.780 nan 8.360 nan 0.000 0.452 296 A N 2.237 125.102 122.820 0.074 0.000 2.445 296 A HA 0.482 4.800 4.320 -0.002 0.000 0.242 296 A C 0.075 177.668 177.584 0.015 0.000 1.075 296 A CA 0.516 52.554 52.037 0.001 0.000 0.777 296 A CB 0.457 19.496 19.000 0.065 0.000 1.013 296 A HN 0.630 nan 8.150 nan 0.000 0.493 297 A N 2.038 124.823 122.820 -0.060 0.000 2.552 297 A HA 0.854 5.172 4.320 -0.002 0.000 0.288 297 A C -0.428 177.068 177.584 -0.147 0.000 1.193 297 A CA -0.816 51.198 52.037 -0.038 0.000 0.713 297 A CB 1.080 20.080 19.000 0.001 0.000 1.305 297 A HN 0.732 nan 8.150 nan 0.000 0.424 298 R N 0.310 120.694 120.500 -0.193 0.000 2.664 298 R HA 0.668 5.007 4.340 -0.002 0.000 0.286 298 R C -0.675 175.527 176.300 -0.164 0.000 0.967 298 R CA -0.570 55.354 56.100 -0.294 0.000 0.933 298 R CB 1.814 31.713 30.300 -0.667 0.000 1.146 298 R HN 0.803 nan 8.270 nan 0.000 0.468 299 R N 0.775 121.204 120.500 -0.117 0.000 2.548 299 R HA 0.475 4.814 4.340 -0.002 0.000 0.280 299 R C -0.728 175.567 176.300 -0.008 0.000 1.061 299 R CA -0.395 55.613 56.100 -0.152 0.000 0.915 299 R CB 1.757 31.757 30.300 -0.501 0.000 1.210 299 R HN 0.780 nan 8.270 nan 0.000 0.442 303 L N 1.098 122.054 121.223 -0.446 0.000 2.439 303 L HA 0.585 4.923 4.340 -0.002 0.000 0.270 303 L C -1.791 174.915 176.870 -0.273 0.000 0.972 303 L CA -0.016 54.617 54.840 -0.346 0.000 0.836 303 L CB 1.606 43.552 42.059 -0.188 0.000 1.255 303 L HN 0.461 nan 8.230 nan 0.000 0.404 304 Y N 5.805 126.111 120.300 0.010 0.000 2.593 304 Y HA 0.467 5.015 4.550 -0.003 0.000 0.331 304 Y C -1.959 173.970 175.900 0.049 0.000 0.986 304 Y CA -2.516 55.599 58.100 0.024 0.000 1.262 304 Y CB 0.832 39.320 38.460 0.048 0.000 1.098 304 Y HN 0.515 nan 8.280 nan 0.000 0.506 305 P HA -0.049 nan 4.420 nan 0.000 0.264 305 P C -0.597 176.849 177.300 0.244 0.000 1.193 305 P CA 0.148 63.302 63.100 0.091 0.000 0.763 305 P CB 0.617 32.196 31.700 -0.202 0.000 0.810 306 Q N 2.515 122.541 119.800 0.377 0.000 2.230 306 Q HA 0.173 4.511 4.340 -0.002 0.000 0.248 306 Q C 0.235 176.420 176.000 0.308 0.000 0.915 306 Q CA -0.430 55.566 55.803 0.321 0.000 0.900 306 Q CB 0.876 29.808 28.738 0.324 0.000 1.229 306 Q HN 0.339 nan 8.270 nan 0.000 0.439 307 Q N -0.001 119.914 119.800 0.193 0.000 2.439 307 Q HA -0.194 4.144 4.340 -0.002 0.000 0.325 307 Q C -0.745 175.397 176.000 0.237 0.000 1.372 307 Q CA 0.355 56.259 55.803 0.168 0.000 0.909 307 Q CB -1.291 27.529 28.738 0.135 0.000 1.167 307 Q HN 0.511 nan 8.270 nan 0.000 0.418 308 L N 1.112 122.492 121.223 0.262 0.000 2.360 308 L HA 0.430 4.768 4.340 -0.002 0.000 0.276 308 L C 0.189 177.260 176.870 0.336 0.000 1.121 308 L CA 0.530 55.578 54.840 0.348 0.000 0.845 308 L CB 0.456 42.708 42.059 0.320 0.000 1.143 308 L HN 0.514 nan 8.230 nan 0.000 0.452 309 S N 3.788 119.707 115.700 0.364 0.000 2.579 309 S HA 0.767 5.235 4.470 -0.002 0.000 0.272 309 S C -1.428 173.394 174.600 0.371 0.000 1.141 309 S CA -0.834 57.493 58.200 0.212 0.000 0.843 309 S CB 1.856 65.081 63.200 0.041 0.000 1.122 309 S HN 0.733 nan 8.310 nan 0.000 0.468 310 W N 0.166 121.474 121.300 0.014 0.000 3.146 310 W HA 0.782 5.441 4.660 -0.003 0.000 0.319 310 W C -2.038 174.454 176.519 -0.046 0.000 1.258 310 W CA -0.655 56.650 57.345 -0.066 0.000 1.189 310 W CB 0.823 30.202 29.460 -0.134 0.000 1.412 310 W HN 0.642 nan 8.180 nan 0.000 0.567 311 N N 1.277 120.018 118.700 0.069 0.000 2.397 311 N HA 0.206 4.945 4.740 -0.002 0.000 0.291 311 N C -2.024 173.512 175.510 0.042 0.000 1.065 311 N CA -0.384 52.726 53.050 0.100 0.000 0.884 311 N CB 1.721 40.315 38.487 0.178 0.000 1.551 311 N HN 0.552 nan 8.380 nan 0.000 0.487 312 W N 1.491 122.912 121.300 0.201 0.000 2.332 312 W HA 0.294 4.953 4.660 -0.002 0.000 0.306 312 W C 0.728 177.429 176.519 0.303 0.000 1.149 312 W CA -0.620 56.828 57.345 0.172 0.000 1.271 312 W CB 0.508 30.065 29.460 0.161 0.000 1.243 312 W HN 0.628 nan 8.180 nan 0.000 0.459 313 W N 1.613 123.057 121.300 0.240 0.000 2.436 313 W HA -0.039 4.620 4.660 -0.002 0.000 0.284 313 W C 0.395 177.020 176.519 0.175 0.000 1.225 313 W CA 0.720 58.161 57.345 0.160 0.000 1.271 313 W CB -0.770 28.750 29.460 0.101 0.000 1.114 313 W HN 0.297 nan 8.180 nan 0.000 0.559 314 D N -3.930 116.745 120.400 0.460 0.000 2.779 314 D HA -0.002 4.637 4.640 -0.002 0.000 0.331 314 D C 0.048 176.535 176.300 0.313 0.000 1.331 314 D CA -0.553 53.630 54.000 0.305 0.000 0.866 314 D CB 0.238 41.179 40.800 0.234 0.000 1.409 314 D HN -0.383 nan 8.370 nan 0.000 0.486 315 D N -0.982 119.515 120.400 0.163 0.000 2.403 315 D HA 0.008 4.646 4.640 -0.002 0.000 0.227 315 D C 1.234 177.627 176.300 0.156 0.000 0.995 315 D CA 1.056 55.094 54.000 0.063 0.000 0.928 315 D CB 0.255 41.048 40.800 -0.012 0.000 0.887 315 D HN 0.364 nan 8.370 nan 0.000 0.529 316 V N -3.875 116.197 119.914 0.263 0.000 3.261 316 V HA 0.334 4.453 4.120 -0.002 0.000 0.330 316 V C -0.036 176.207 176.094 0.248 0.000 1.461 316 V CA -0.330 62.122 62.300 0.252 0.000 1.127 316 V CB 0.618 32.530 31.823 0.148 0.000 1.044 316 V HN -0.177 nan 8.190 nan 0.000 0.499 317 T N 1.446 116.179 114.554 0.299 0.000 3.109 317 T HA 0.699 5.047 4.350 -0.002 0.000 0.311 317 T C -0.753 173.823 174.700 -0.207 0.000 1.011 317 T CA -0.406 61.723 62.100 0.049 0.000 1.026 317 T CB 2.137 71.077 68.868 0.121 0.000 1.047 317 T HN 0.333 nan 8.240 nan 0.000 0.448 318 V N 1.371 120.937 119.914 -0.581 0.000 2.656 318 V HA 0.668 4.786 4.120 -0.002 0.000 0.307 318 V C -0.247 175.370 176.094 -0.795 0.000 1.051 318 V CA -1.076 60.688 62.300 -0.894 0.000 0.893 318 V CB 2.045 33.075 31.823 -1.321 0.000 0.999 318 V HN 0.941 nan 8.190 nan 0.000 0.426 319 E N 3.573 123.322 120.200 -0.753 0.000 2.156 319 E HA 0.684 5.033 4.350 -0.002 0.000 0.279 319 E C -1.437 175.027 176.600 -0.226 0.000 0.965 319 E CA -0.594 55.499 56.400 -0.513 0.000 0.789 319 E CB 1.438 30.915 29.700 -0.373 0.000 1.098 319 E HN 0.732 nan 8.360 nan 0.000 0.397 320 I N 4.280 124.752 120.570 -0.164 0.000 2.509 320 I HA 0.477 4.646 4.170 -0.002 0.000 0.293 320 I C -0.147 175.933 176.117 -0.063 0.000 1.020 320 I CA -0.877 60.415 61.300 -0.013 0.000 1.088 320 I CB 1.910 39.919 38.000 0.016 0.000 1.267 320 I HN 0.434 nan 8.210 nan 0.000 0.430 321 R N 5.822 126.353 120.500 0.052 0.000 2.686 321 R HA 0.821 5.160 4.340 -0.002 0.000 0.286 321 R C -1.512 174.874 176.300 0.144 0.000 0.969 321 R CA -0.710 55.364 56.100 -0.044 0.000 0.898 321 R CB 2.343 32.658 30.300 0.024 0.000 1.183 321 R HN 0.570 nan 8.270 nan 0.000 0.456 322 F N -1.168 118.883 119.950 0.169 0.000 2.769 322 F HA 0.466 4.992 4.527 -0.002 0.000 0.313 322 F C -2.036 173.969 175.800 0.342 0.000 1.146 322 F CA -1.714 56.421 58.000 0.224 0.000 0.934 322 F CB 0.746 39.843 39.000 0.161 0.000 1.283 322 F HN 0.602 nan 8.300 nan 0.000 0.443 323 W N 4.248 125.814 121.300 0.444 0.000 2.632 323 W HA 0.844 5.502 4.660 -0.002 0.000 0.328 323 W C -2.122 174.628 176.519 0.385 0.000 1.044 323 W CA -0.917 56.634 57.345 0.343 0.000 1.225 323 W CB 1.625 31.192 29.460 0.179 0.000 1.396 323 W HN 0.691 nan 8.180 nan 0.000 0.499 324 L N 7.683 128.808 121.223 -0.164 0.000 2.370 324 L HA 0.575 4.914 4.340 -0.002 0.000 0.266 324 L C -1.898 174.404 176.870 -0.947 0.000 1.002 324 L CA -2.374 52.337 54.840 -0.215 0.000 0.818 324 L CB 2.255 44.337 42.059 0.038 0.000 1.325 324 L HN 0.249 nan 8.230 nan 0.000 0.418 325 P HA 0.113 nan 4.420 nan 0.000 0.274 325 P C -0.670 176.472 177.300 -0.263 0.000 1.246 325 P CA -0.396 62.496 63.100 -0.346 0.000 0.795 325 P CB 0.811 32.555 31.700 0.074 0.000 1.006 326 A N 0.511 123.241 122.820 -0.150 0.000 2.540 326 A HA 0.386 4.705 4.320 -0.002 0.000 0.239 326 A C 1.485 179.007 177.584 -0.104 0.000 1.061 326 A CA 0.895 52.865 52.037 -0.112 0.000 0.758 326 A CB -1.639 17.345 19.000 -0.026 0.000 0.991 326 A HN 0.903 nan 8.150 nan 0.000 0.502 327 G N 1.333 110.048 108.800 -0.142 0.000 2.176 327 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.253 327 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.253 327 G C 0.413 175.200 174.900 -0.189 0.000 0.979 327 G CA 0.438 45.464 45.100 -0.123 0.000 0.641 327 G HN 1.227 nan 8.290 nan 0.000 0.530 328 S N -0.194 115.371 115.700 -0.225 0.000 2.593 328 S HA 0.829 5.297 4.470 -0.002 0.000 0.297 328 S C -0.667 173.803 174.600 -0.216 0.000 1.112 328 S CA -0.480 57.652 58.200 -0.113 0.000 1.043 328 S CB 1.136 64.280 63.200 -0.093 0.000 1.054 328 S HN 0.293 nan 8.310 nan 0.000 0.516 329 F N 0.813 120.735 119.950 -0.047 0.000 2.469 329 F HA 0.529 5.055 4.527 -0.002 0.000 0.332 329 F C 1.124 176.858 175.800 -0.111 0.000 1.103 329 F CA -1.104 56.891 58.000 -0.009 0.000 0.979 329 F CB 1.128 40.170 39.000 0.071 0.000 1.137 329 F HN 0.709 nan 8.300 nan 0.000 0.463 330 A N 1.049 123.798 122.820 -0.118 0.000 1.972 330 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 330 A C 2.108 179.755 177.584 0.105 0.000 1.169 330 A CA 2.076 53.990 52.037 -0.204 0.000 0.635 330 A CB -1.266 17.380 19.000 -0.590 0.000 0.810 330 A HN 0.847 nan 8.150 nan 0.000 0.446 331 T N -2.994 111.699 114.554 0.231 0.000 2.962 331 T HA -0.057 4.292 4.350 -0.002 0.000 0.270 331 T C 1.810 176.635 174.700 0.209 0.000 1.088 331 T CA 1.557 63.795 62.100 0.229 0.000 1.127 331 T CB -0.343 68.658 68.868 0.222 0.000 0.883 331 T HN 0.255 nan 8.240 nan 0.000 0.493 332 S N 0.480 116.298 115.700 0.197 0.000 2.461 332 S HA 0.085 4.553 4.470 -0.002 0.000 0.228 332 S C 2.041 176.676 174.600 0.059 0.000 1.005 332 S CA 0.413 58.713 58.200 0.167 0.000 0.942 332 S CB -0.229 63.067 63.200 0.160 0.000 0.776 332 S HN 0.405 nan 8.310 nan 0.000 0.514 333 V N 0.932 120.829 119.914 -0.027 0.000 2.379 333 V HA -0.039 4.080 4.120 -0.002 0.000 0.243 333 V C 2.222 178.296 176.094 -0.033 0.000 1.035 333 V CA 1.099 63.317 62.300 -0.137 0.000 1.035 333 V CB -0.502 31.049 31.823 -0.454 0.000 0.673 333 V HN 0.310 nan 8.190 nan 0.000 0.457 334 V N 0.393 120.333 119.914 0.043 0.000 2.490 334 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 334 V C 2.522 178.680 176.094 0.107 0.000 1.061 334 V CA 2.227 64.574 62.300 0.077 0.000 1.064 334 V CB -0.913 30.986 31.823 0.127 0.000 0.670 334 V HN 0.499 nan 8.190 nan 0.000 0.461 335 R N 0.267 120.858 120.500 0.151 0.000 2.127 335 R HA -0.164 4.174 4.340 -0.002 0.000 0.238 335 R C 1.907 178.380 176.300 0.289 0.000 1.134 335 R CA 1.425 57.657 56.100 0.221 0.000 0.975 335 R CB -0.027 30.398 30.300 0.208 0.000 0.865 335 R HN 0.506 nan 8.270 nan 0.000 0.447 336 E N -0.093 120.231 120.200 0.206 0.000 2.479 336 E HA -0.018 4.331 4.350 -0.002 0.000 0.193 336 E C 1.462 178.099 176.600 0.061 0.000 1.049 336 E CA 0.234 56.762 56.400 0.213 0.000 0.870 336 E CB 0.470 30.301 29.700 0.217 0.000 0.944 336 E HN 0.440 nan 8.360 nan 0.000 0.492 337 L N 0.018 121.259 121.223 0.030 0.000 2.347 337 L HA 0.270 4.609 4.340 -0.002 0.000 0.196 337 L C 1.251 178.118 176.870 -0.005 0.000 1.072 337 L CA 0.474 55.297 54.840 -0.030 0.000 0.817 337 L CB 0.245 42.267 42.059 -0.063 0.000 1.029 337 L HN 0.010 nan 8.230 nan 0.000 0.478 338 I N -4.362 116.225 120.570 0.027 0.000 3.074 338 I HA 0.465 4.634 4.170 -0.002 0.000 0.310 338 I C -1.320 174.831 176.117 0.057 0.000 1.153 338 I CA -0.986 60.333 61.300 0.031 0.000 0.993 338 I CB 2.004 40.022 38.000 0.030 0.000 1.237 338 I HN -0.145 nan 8.210 nan 0.000 0.443 339 N N 2.313 121.039 118.700 0.043 0.000 2.456 339 N HA 0.550 5.288 4.740 -0.002 0.000 0.288 339 N C -0.452 175.093 175.510 0.060 0.000 1.059 339 N CA -0.192 52.896 53.050 0.062 0.000 0.946 339 N CB 1.945 40.453 38.487 0.036 0.000 1.150 339 N HN 0.879 nan 8.380 nan 0.000 0.479 340 T N 0.000 114.599 114.554 0.074 0.000 3.816 340 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 340 T CA 0.000 62.134 62.100 0.056 0.000 1.349 340 T CB 0.000 68.904 68.868 0.060 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658