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 2ok7_1_E DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE XXXXXXXXXN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDKNNLYNRN DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYXXXXXA DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GHKSIRYKVM DILKXXXXXX DATA SEQUENCE XXXKKRVHVE VY 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.214 175.510 -0.493 0.000 1.280 5 N CA 0.000 52.722 53.050 -0.547 0.000 0.885 5 N CB 0.000 38.370 38.487 -0.195 0.000 1.341 6 F N 0.375 120.319 119.950 -0.009 0.000 2.647 6 F HA 0.434 4.978 4.527 0.029 0.000 0.300 6 F C 0.619 176.294 175.800 -0.208 0.000 1.106 6 F CA -0.611 57.331 58.000 -0.097 0.000 1.313 6 F CB 0.363 39.321 39.000 -0.070 0.000 1.007 6 F HN 0.271 nan 8.300 nan 0.000 0.536 7 I N 1.275 121.784 120.570 -0.101 0.000 2.533 7 I HA 0.013 4.201 4.170 0.029 0.000 0.284 7 I C 0.485 176.486 176.117 -0.194 0.000 1.109 7 I CA 0.570 61.738 61.300 -0.220 0.000 1.412 7 I CB -0.115 37.778 38.000 -0.177 0.000 1.396 7 I HN 0.287 nan 8.210 nan 0.000 0.543 8 N N 3.580 122.104 118.700 -0.293 0.000 2.754 8 N HA -0.205 4.553 4.740 0.029 0.000 0.248 8 N C 0.682 176.091 175.510 -0.169 0.000 1.093 8 N CA 0.129 53.048 53.050 -0.218 0.000 0.699 8 N CB -0.996 37.422 38.487 -0.114 0.000 1.016 8 N HN 0.549 nan 8.380 nan 0.000 0.552 9 L N -1.332 119.759 121.223 -0.220 0.000 2.291 9 L HA -0.016 4.341 4.340 0.029 0.000 0.214 9 L C 0.094 176.640 176.870 -0.541 0.000 1.120 9 L CA 1.112 55.742 54.840 -0.350 0.000 0.799 9 L CB -0.108 41.716 42.059 -0.391 0.000 0.925 9 L HN 0.249 nan 8.230 nan 0.000 0.446 10 Y N -1.206 119.036 120.300 -0.096 0.000 2.477 10 Y HA 0.464 5.032 4.550 0.030 0.000 0.347 10 Y C 0.436 176.338 175.900 0.004 0.000 0.981 10 Y CA -1.106 56.981 58.100 -0.022 0.000 1.033 10 Y CB 1.825 40.302 38.460 0.028 0.000 1.245 10 Y HN -0.182 nan 8.280 nan 0.000 0.455 11 T N -3.068 111.588 114.554 0.169 0.000 2.693 11 T HA 0.374 4.741 4.350 0.029 0.000 0.278 11 T C 0.784 175.524 174.700 0.067 0.000 0.994 11 T CA -0.291 61.875 62.100 0.110 0.000 1.033 11 T CB 0.655 69.564 68.868 0.067 0.000 1.342 11 T HN 0.454 nan 8.240 nan 0.000 0.538 12 V N -0.666 119.268 119.914 0.033 0.000 2.667 12 V HA 0.024 4.162 4.120 0.029 0.000 0.252 12 V C 2.249 178.347 176.094 0.008 0.000 1.065 12 V CA 1.124 63.412 62.300 -0.020 0.000 1.083 12 V CB -1.345 30.479 31.823 0.003 0.000 0.692 12 V HN 0.798 nan 8.190 nan 0.000 0.468 13 K N 1.224 121.649 120.400 0.043 0.000 2.057 13 K HA -0.050 4.288 4.320 0.029 0.000 0.206 13 K C 0.947 177.595 176.600 0.078 0.000 1.050 13 K CA 1.707 58.031 56.287 0.062 0.000 0.935 13 K CB -0.167 32.363 32.500 0.050 0.000 0.715 13 K HN 0.549 nan 8.250 nan 0.000 0.439 14 N N 0.416 119.165 118.700 0.082 0.000 2.750 14 N HA 0.194 4.952 4.740 0.029 0.000 0.253 14 N C -2.951 172.676 175.510 0.194 0.000 1.408 14 N CA -1.867 51.261 53.050 0.130 0.000 0.780 14 N CB 1.101 39.658 38.487 0.118 0.000 1.191 14 N HN -0.176 nan 8.380 nan 0.000 0.511 15 P HA 0.214 nan 4.420 nan 0.000 0.276 15 P C -1.060 176.319 177.300 0.132 0.000 1.261 15 P CA -0.673 62.475 63.100 0.079 0.000 0.800 15 P CB 0.944 32.540 31.700 -0.174 0.000 1.066 16 L N 0.962 122.140 121.223 -0.074 0.000 2.265 16 L HA 0.373 4.730 4.340 0.029 0.000 0.289 16 L C 0.195 176.977 176.870 -0.146 0.000 1.033 16 L CA -0.541 54.154 54.840 -0.243 0.000 0.814 16 L CB 0.283 41.873 42.059 -0.781 0.000 1.203 16 L HN 0.174 nan 8.230 nan 0.000 0.423 17 K N 4.935 125.268 120.400 -0.111 0.000 2.363 17 K HA 0.298 4.635 4.320 0.029 0.000 0.289 17 K C -1.143 175.288 176.600 -0.282 0.000 1.063 17 K CA -0.172 55.892 56.287 -0.372 0.000 0.967 17 K CB -0.012 32.369 32.500 -0.198 0.000 0.987 17 K HN 0.748 nan 8.250 nan 0.000 0.473 18 C N 3.434 122.526 119.300 -0.346 0.000 2.771 18 C HA 0.560 5.037 4.460 0.029 0.000 0.333 18 C C -0.735 174.123 174.990 -0.220 0.000 1.267 18 C CA -1.019 57.867 59.018 -0.220 0.000 1.721 18 C CB 1.673 29.293 27.740 -0.201 0.000 2.222 18 C HN 0.750 nan 8.230 nan 0.000 0.485 19 K N 1.102 121.407 120.400 -0.158 0.000 2.371 19 K HA 0.547 4.885 4.320 0.029 0.000 0.251 19 K C -1.101 175.418 176.600 -0.134 0.000 0.934 19 K CA -0.511 55.691 56.287 -0.142 0.000 0.798 19 K CB 1.629 34.061 32.500 -0.113 0.000 1.204 19 K HN 0.453 nan 8.250 nan 0.000 0.427 20 I N 3.365 123.850 120.570 -0.141 0.000 2.452 20 I HA -0.039 4.149 4.170 0.029 0.000 0.287 20 I C 1.286 177.336 176.117 -0.111 0.000 1.079 20 I CA 0.329 61.543 61.300 -0.144 0.000 1.387 20 I CB 1.065 38.960 38.000 -0.174 0.000 1.404 20 I HN 0.502 nan 8.210 nan 0.000 0.522 21 V N 5.268 125.125 119.914 -0.094 0.000 2.492 21 V HA 0.074 4.211 4.120 0.029 0.000 0.241 21 V C 0.503 176.566 176.094 -0.052 0.000 1.041 21 V CA 1.253 63.514 62.300 -0.065 0.000 1.057 21 V CB 0.021 31.815 31.823 -0.048 0.000 0.711 21 V HN 0.732 nan 8.190 nan 0.000 0.468 22 D N -0.869 119.503 120.400 -0.047 0.000 2.661 22 D HA 0.408 5.065 4.640 0.029 0.000 0.228 22 D C -1.026 175.252 176.300 -0.037 0.000 1.183 22 D CA -0.496 53.492 54.000 -0.020 0.000 0.844 22 D CB 2.353 43.178 40.800 0.042 0.000 1.555 22 D HN 0.068 nan 8.370 nan 0.000 0.453 23 K N 3.094 123.477 120.400 -0.029 0.000 2.656 23 K HA 0.385 4.723 4.320 0.029 0.000 0.241 23 K C -1.479 175.152 176.600 0.053 0.000 0.967 23 K CA -0.575 55.686 56.287 -0.044 0.000 0.946 23 K CB 0.615 33.010 32.500 -0.176 0.000 1.164 23 K HN 0.256 nan 8.250 nan 0.000 0.459 24 I N 2.933 123.597 120.570 0.156 0.000 2.406 24 I HA 0.193 4.381 4.170 0.029 0.000 0.290 24 I C -0.098 176.121 176.117 0.169 0.000 0.999 24 I CA -1.056 60.329 61.300 0.141 0.000 1.124 24 I CB 1.301 39.351 38.000 0.084 0.000 1.289 24 I HN 0.630 nan 8.210 nan 0.000 0.441 25 N N 5.689 124.453 118.700 0.107 0.000 2.438 25 N HA 0.092 4.849 4.740 0.029 0.000 0.267 25 N C 0.733 176.160 175.510 -0.138 0.000 1.222 25 N CA 0.331 53.327 53.050 -0.090 0.000 0.930 25 N CB 0.671 39.106 38.487 -0.086 0.000 1.083 25 N HN 0.577 nan 8.380 nan 0.000 0.476 26 L N 2.768 123.869 121.223 -0.203 0.000 2.270 26 L HA 0.067 4.424 4.340 0.029 0.000 0.210 26 L C 0.539 177.308 176.870 -0.168 0.000 1.104 26 L CA 0.181 54.892 54.840 -0.216 0.000 0.804 26 L CB -0.028 41.858 42.059 -0.289 0.000 0.937 26 L HN 0.454 nan 8.230 nan 0.000 0.450 27 V N -2.207 117.606 119.914 -0.168 0.000 2.837 27 V HA 0.460 4.597 4.120 0.029 0.000 0.310 27 V C 0.031 176.058 176.094 -0.111 0.000 1.059 27 V CA -1.106 61.119 62.300 -0.125 0.000 1.004 27 V CB 1.489 33.234 31.823 -0.131 0.000 1.045 27 V HN 0.055 nan 8.190 nan 0.000 0.465 28 R N 3.075 123.521 120.500 -0.091 0.000 2.549 28 R HA 0.514 4.871 4.340 0.029 0.000 0.267 28 R C -1.573 174.676 176.300 -0.085 0.000 1.045 28 R CA -1.865 54.186 56.100 -0.081 0.000 1.115 28 R CB 0.616 30.872 30.300 -0.074 0.000 1.121 28 R HN 0.620 nan 8.270 nan 0.000 0.543 29 P HA -0.086 nan 4.420 nan 0.000 0.225 29 P C -0.703 176.550 177.300 -0.078 0.000 1.148 29 P CA 1.160 64.216 63.100 -0.072 0.000 0.779 29 P CB 0.257 31.922 31.700 -0.058 0.000 0.780 30 N N -0.347 118.302 118.700 -0.085 0.000 2.453 30 N HA 0.118 4.876 4.740 0.029 0.000 0.270 30 N C -0.265 175.182 175.510 -0.105 0.000 1.195 30 N CA -0.180 52.814 53.050 -0.094 0.000 0.902 30 N CB 0.280 38.712 38.487 -0.092 0.000 1.186 30 N HN -0.028 nan 8.380 nan 0.000 0.510 31 S N 0.475 116.109 115.700 -0.111 0.000 2.503 31 S HA 0.421 4.909 4.470 0.029 0.000 0.301 31 S C -1.602 172.891 174.600 -0.178 0.000 1.087 31 S CA -1.682 56.444 58.200 -0.122 0.000 1.042 31 S CB 1.119 64.262 63.200 -0.094 0.000 1.043 31 S HN 0.055 nan 8.310 nan 0.000 0.489 32 P HA 0.027 nan 4.420 nan 0.000 0.225 32 P C -0.242 176.949 177.300 -0.182 0.000 1.156 32 P CA 0.481 63.407 63.100 -0.290 0.000 0.787 32 P CB -0.163 31.231 31.700 -0.509 0.000 0.802 33 N N 0.621 119.231 118.700 -0.151 0.000 2.472 33 N HA 0.205 4.963 4.740 0.029 0.000 0.289 33 N C -0.686 174.746 175.510 -0.130 0.000 1.156 33 N CA -0.566 52.415 53.050 -0.115 0.000 0.940 33 N CB 1.884 40.321 38.487 -0.084 0.000 1.200 33 N HN -0.069 nan 8.380 nan 0.000 0.511 34 E N 1.281 121.401 120.200 -0.132 0.000 2.101 34 E HA 0.324 4.692 4.350 0.029 0.000 0.260 34 E C -1.506 174.937 176.600 -0.262 0.000 0.897 34 E CA -0.637 55.643 56.400 -0.201 0.000 0.744 34 E CB 1.041 30.683 29.700 -0.096 0.000 1.140 34 E HN 0.363 nan 8.360 nan 0.000 0.419 35 V N 4.793 124.480 119.914 -0.378 0.000 2.680 35 V HA 0.421 4.558 4.120 0.029 0.000 0.309 35 V C -1.013 174.767 176.094 -0.523 0.000 1.052 35 V CA -0.765 61.352 62.300 -0.306 0.000 0.908 35 V CB 1.329 33.061 31.823 -0.151 0.000 1.001 35 V HN 0.567 nan 8.190 nan 0.000 0.431 36 Y N 1.557 121.807 120.300 -0.084 0.000 2.376 36 Y HA 0.501 5.076 4.550 0.043 0.000 0.340 36 Y C 0.067 175.918 175.900 -0.081 0.000 0.965 36 Y CA -0.655 57.392 58.100 -0.089 0.000 1.078 36 Y CB 1.595 39.984 38.460 -0.118 0.000 1.193 36 Y HN 0.773 nan 8.280 nan 0.000 0.452 37 H N 3.655 122.722 119.070 -0.005 0.000 2.646 37 H HA 0.503 5.074 4.556 0.026 0.000 0.325 37 H C -1.360 173.963 175.328 -0.008 0.000 1.075 37 H CA -0.096 55.933 56.048 -0.031 0.000 1.421 37 H CB 0.508 30.221 29.762 -0.083 0.000 1.461 37 H HN 0.595 nan 8.280 nan 0.000 0.525 38 L N 5.033 125.984 121.223 -0.454 0.000 2.325 38 L HA 0.305 4.663 4.340 0.029 0.000 0.281 38 L C -0.077 176.512 176.870 -0.467 0.000 1.004 38 L CA -0.607 54.021 54.840 -0.354 0.000 0.823 38 L CB 1.727 43.614 42.059 -0.287 0.000 1.236 38 L HN 0.679 nan 8.230 nan 0.000 0.415 39 E N 4.086 124.139 120.200 -0.244 0.000 2.167 39 E HA 0.483 4.850 4.350 0.029 0.000 0.284 39 E C -1.151 175.376 176.600 -0.121 0.000 1.016 39 E CA -0.459 55.866 56.400 -0.126 0.000 0.817 39 E CB 1.188 30.906 29.700 0.030 0.000 1.080 39 E HN 0.463 nan 8.360 nan 0.000 0.397 40 I N 4.342 124.843 120.570 -0.115 0.000 2.418 40 I HA 0.168 4.356 4.170 0.029 0.000 0.287 40 I C -0.364 175.727 176.117 -0.042 0.000 1.008 40 I CA -0.902 60.330 61.300 -0.113 0.000 1.104 40 I CB 1.632 39.523 38.000 -0.181 0.000 1.264 40 I HN 0.450 nan 8.210 nan 0.000 0.438 41 N N 4.647 123.303 118.700 -0.072 0.000 2.444 41 N HA 0.149 4.907 4.740 0.029 0.000 0.271 41 N C 0.075 175.539 175.510 -0.076 0.000 1.069 41 N CA -0.124 52.865 53.050 -0.103 0.000 0.965 41 N CB 0.454 38.877 38.487 -0.107 0.000 1.092 41 N HN 0.595 nan 8.380 nan 0.000 0.476 42 H N 1.365 120.393 119.070 -0.070 0.000 2.649 42 H HA 0.450 5.024 4.556 0.029 0.000 0.258 42 H C -0.191 175.131 175.328 -0.010 0.000 1.165 42 H CA -0.653 55.358 56.048 -0.062 0.000 1.006 42 H CB -0.386 29.348 29.762 -0.048 0.000 1.743 42 H HN 0.513 nan 8.280 nan 0.000 0.609 43 N N 0.769 119.360 118.700 -0.182 0.000 2.732 43 N HA -0.213 4.545 4.740 0.029 0.000 0.250 43 N C 1.237 176.694 175.510 -0.089 0.000 1.097 43 N CA 1.369 54.354 53.050 -0.109 0.000 0.812 43 N CB -1.358 37.118 38.487 -0.020 0.000 1.148 43 N HN 0.948 nan 8.380 nan 0.000 0.572 44 G N -0.410 108.256 108.800 -0.223 0.000 2.143 44 G HA2 -0.315 3.662 3.960 0.029 0.000 0.248 44 G HA3 -0.315 3.662 3.960 0.029 0.000 0.248 44 G C 0.726 175.777 174.900 0.251 0.000 0.991 44 G CA 0.581 45.690 45.100 0.015 0.000 0.689 44 G HN 0.444 nan 8.290 nan 0.000 0.522 45 L N -1.384 120.073 121.223 0.389 0.000 2.513 45 L HA 0.422 4.780 4.340 0.029 0.000 0.222 45 L C 1.148 178.220 176.870 0.336 0.000 1.096 45 L CA -0.267 54.756 54.840 0.305 0.000 0.857 45 L CB 0.211 42.416 42.059 0.243 0.000 1.026 45 L HN 0.246 nan 8.230 nan 0.000 0.469 46 F N 2.614 122.666 119.950 0.170 0.000 2.438 46 F HA 0.196 4.741 4.527 0.030 0.000 0.360 46 F C 0.514 176.306 175.800 -0.013 0.000 1.118 46 F CA -0.405 57.543 58.000 -0.086 0.000 1.164 46 F CB 0.268 38.957 39.000 -0.519 0.000 1.131 46 F HN -0.222 nan 8.300 nan 0.000 0.527 47 K N 7.294 127.516 120.400 -0.296 0.000 2.183 47 K HA 0.306 4.644 4.320 0.029 0.000 0.274 47 K C -1.260 175.144 176.600 -0.327 0.000 1.009 47 K CA -0.453 55.565 56.287 -0.449 0.000 0.888 47 K CB 1.717 33.850 32.500 -0.611 0.000 1.078 47 K HN 0.720 nan 8.250 nan 0.000 0.459 48 Y N -0.526 119.540 120.300 -0.389 0.000 2.624 48 Y HA 0.508 5.076 4.550 0.031 0.000 0.334 48 Y C -1.495 174.536 175.900 0.220 0.000 1.155 48 Y CA -1.311 56.863 58.100 0.124 0.000 1.046 48 Y CB 0.804 39.398 38.460 0.224 0.000 1.316 48 Y HN 0.320 nan 8.280 nan 0.000 0.457 49 L N 2.022 123.517 121.223 0.454 0.000 2.352 49 L HA 0.505 4.862 4.340 0.029 0.000 0.269 49 L C -0.374 176.559 176.870 0.106 0.000 1.034 49 L CA -1.189 53.697 54.840 0.077 0.000 0.806 49 L CB 1.417 43.422 42.059 -0.091 0.000 1.244 49 L HN 0.645 nan 8.230 nan 0.000 0.447 50 E N 1.100 121.347 120.200 0.078 0.000 2.415 50 E HA 0.309 4.676 4.350 0.029 0.000 0.260 50 E C 0.756 177.466 176.600 0.184 0.000 1.016 50 E CA 1.193 57.691 56.400 0.162 0.000 0.924 50 E CB 0.326 30.127 29.700 0.168 0.000 0.961 50 E HN 0.759 nan 8.360 nan 0.000 0.459 51 G N 2.694 111.524 108.800 0.050 0.000 2.201 51 G HA2 -0.250 3.728 3.960 0.029 0.000 0.212 51 G HA3 -0.250 3.728 3.960 0.029 0.000 0.212 51 G C -0.020 174.980 174.900 0.166 0.000 0.994 51 G CA -0.302 44.804 45.100 0.009 0.000 0.644 51 G HN 0.679 nan 8.290 nan 0.000 0.508 52 H N 1.483 120.662 119.070 0.182 0.000 2.679 52 H HA 0.473 5.046 4.556 0.028 0.000 0.369 52 H C 0.962 176.341 175.328 0.086 0.000 1.178 52 H CA 0.646 56.787 56.048 0.155 0.000 1.419 52 H CB 0.787 30.673 29.762 0.208 0.000 1.458 52 H HN 0.323 nan 8.280 nan 0.000 0.605 53 T N -0.111 114.577 114.554 0.224 0.000 2.929 53 T HA 0.440 4.808 4.350 0.029 0.000 0.284 53 T C 0.118 174.935 174.700 0.195 0.000 1.014 53 T CA -1.090 61.081 62.100 0.119 0.000 1.051 53 T CB 0.579 69.469 68.868 0.036 0.000 1.028 53 T HN 0.721 nan 8.240 nan 0.000 0.485 54 C N 0.288 119.666 119.300 0.129 0.000 2.454 54 C HA 0.981 5.459 4.460 0.029 0.000 0.336 54 C C 0.776 175.846 174.990 0.135 0.000 1.189 54 C CA -0.760 58.372 59.018 0.191 0.000 1.877 54 C CB 0.368 28.023 27.740 -0.143 0.000 2.348 54 C HN 1.201 nan 8.230 nan 0.000 0.508 55 G N 1.483 110.387 108.800 0.173 0.000 2.356 55 G HA2 0.658 4.635 3.960 0.029 0.000 0.322 55 G HA3 0.658 4.635 3.960 0.029 0.000 0.322 55 G C -0.927 174.011 174.900 0.063 0.000 1.125 55 G CA -0.672 44.459 45.100 0.051 0.000 0.885 55 G HN 0.888 nan 8.290 nan 0.000 0.467 56 I N 2.086 122.715 120.570 0.098 0.000 2.354 56 I HA 0.300 4.487 4.170 0.029 0.000 0.292 56 I C -0.334 175.797 176.117 0.024 0.000 0.989 56 I CA -0.629 60.716 61.300 0.075 0.000 1.188 56 I CB 2.007 40.078 38.000 0.119 0.000 1.342 56 I HN 0.231 nan 8.210 nan 0.000 0.457 57 I N 8.364 128.912 120.570 -0.036 0.000 2.291 57 I HA 0.268 4.456 4.170 0.029 0.000 0.290 57 I C -2.251 173.683 176.117 -0.305 0.000 1.050 57 I CA -1.796 59.443 61.300 -0.102 0.000 1.245 57 I CB 0.571 38.490 38.000 -0.136 0.000 1.405 57 I HN 0.232 nan 8.210 nan 0.000 0.478 58 P HA 0.136 nan 4.420 nan 0.000 0.276 58 P C -0.962 175.774 177.300 -0.941 0.000 1.230 58 P CA -0.122 62.113 63.100 -1.442 0.000 0.776 58 P CB 0.159 31.170 31.700 -1.148 0.000 0.888 59 Y N -0.963 118.697 120.300 -1.066 0.000 3.234 59 Y HA -0.266 4.301 4.550 0.028 0.000 0.207 59 Y C -0.171 175.657 175.900 -0.120 0.000 1.316 59 Y CA 0.181 58.088 58.100 -0.323 0.000 1.309 59 Y CB -2.876 35.465 38.460 -0.198 0.000 1.408 59 Y HN 0.349 nan 8.280 nan 0.000 0.544 60 Y N 1.922 122.144 120.300 -0.130 0.000 2.320 60 Y HA 0.497 5.064 4.550 0.029 0.000 0.334 60 Y C 0.839 176.613 175.900 -0.210 0.000 1.055 60 Y CA -0.693 57.277 58.100 -0.216 0.000 1.143 60 Y CB 0.592 38.804 38.460 -0.414 0.000 1.193 60 Y HN 0.468 nan 8.280 nan 0.000 0.477 98 R N 0.015 120.577 120.500 0.104 0.000 2.309 98 R HA 0.575 4.933 4.340 0.029 0.000 0.331 98 R C -0.096 176.245 176.300 0.069 0.000 1.116 98 R CA 0.417 56.585 56.100 0.113 0.000 0.970 98 R CB -1.078 29.291 30.300 0.114 0.000 1.024 98 R HN 1.258 nan 8.270 nan 0.000 0.472 99 C N 3.003 122.359 119.300 0.094 0.000 2.521 99 C HA 0.705 5.182 4.460 0.029 0.000 0.291 99 C C 0.694 175.727 174.990 0.071 0.000 1.074 99 C CA -1.071 57.989 59.018 0.071 0.000 1.495 99 C CB 0.168 27.952 27.740 0.073 0.000 1.862 99 C HN 1.018 nan 8.230 nan 0.000 0.418 100 A N 4.308 127.134 122.820 0.010 0.000 2.331 100 A HA 0.800 5.137 4.320 0.029 0.000 0.283 100 A C -0.049 177.504 177.584 -0.052 0.000 1.142 100 A CA -0.306 51.723 52.037 -0.014 0.000 0.812 100 A CB 0.595 19.571 19.000 -0.040 0.000 1.074 100 A HN 0.783 nan 8.150 nan 0.000 0.497 101 R N 2.335 122.813 120.500 -0.036 0.000 2.445 101 R HA 0.466 4.824 4.340 0.029 0.000 0.308 101 R C -1.095 175.014 176.300 -0.318 0.000 0.961 101 R CA -0.543 55.457 56.100 -0.167 0.000 0.862 101 R CB 1.068 31.315 30.300 -0.088 0.000 1.144 101 R HN 0.686 nan 8.270 nan 0.000 0.447 102 L N 3.345 124.272 121.223 -0.493 0.000 2.371 102 L HA 0.403 4.760 4.340 0.029 0.000 0.272 102 L C -0.612 175.796 176.870 -0.769 0.000 1.124 102 L CA -0.289 54.273 54.840 -0.463 0.000 0.816 102 L CB 0.262 42.091 42.059 -0.384 0.000 1.129 102 L HN 0.456 nan 8.230 nan 0.000 0.448 103 Y N 0.302 120.504 120.300 -0.164 0.000 2.433 103 Y HA 0.225 4.787 4.550 0.021 0.000 0.337 103 Y C 0.131 175.944 175.900 -0.146 0.000 1.026 103 Y CA -0.728 57.273 58.100 -0.165 0.000 1.037 103 Y CB 2.201 40.585 38.460 -0.126 0.000 1.245 103 Y HN 0.447 nan 8.280 nan 0.000 0.443 104 S N 3.773 119.467 115.700 -0.009 0.000 2.531 104 S HA 0.352 4.839 4.470 0.029 0.000 0.279 104 S C -0.035 174.526 174.600 -0.064 0.000 1.305 104 S CA -0.471 57.699 58.200 -0.051 0.000 1.058 104 S CB 0.003 63.148 63.200 -0.092 0.000 0.899 104 S HN 0.395 nan 8.310 nan 0.000 0.493 105 I N 3.087 123.599 120.570 -0.096 0.000 2.471 105 I HA 0.057 4.244 4.170 0.029 0.000 0.286 105 I C 1.126 177.147 176.117 -0.160 0.000 1.079 105 I CA -0.031 61.167 61.300 -0.170 0.000 1.398 105 I CB 0.915 38.743 38.000 -0.286 0.000 1.403 105 I HN 0.700 nan 8.210 nan 0.000 0.530 106 S N 2.645 118.248 115.700 -0.161 0.000 2.583 106 S HA 0.235 4.723 4.470 0.029 0.000 0.239 106 S C 0.273 174.762 174.600 -0.184 0.000 0.966 106 S CA -0.542 57.518 58.200 -0.233 0.000 0.973 106 S CB -0.282 62.749 63.200 -0.283 0.000 0.794 106 S HN 0.659 nan 8.310 nan 0.000 0.463 107 S N 0.979 116.642 115.700 -0.062 0.000 2.599 107 S HA 0.795 5.283 4.470 0.029 0.000 0.287 107 S C -0.230 174.484 174.600 0.189 0.000 1.105 107 S CA -0.606 57.626 58.200 0.053 0.000 0.899 107 S CB 1.552 64.813 63.200 0.101 0.000 1.100 107 S HN 0.476 nan 8.310 nan 0.000 0.482 108 S N 0.919 116.721 115.700 0.171 0.000 2.672 108 S HA 0.397 4.885 4.470 0.029 0.000 0.276 108 S C 0.512 175.181 174.600 0.116 0.000 1.207 108 S CA -0.683 57.602 58.200 0.143 0.000 1.002 108 S CB 0.297 63.550 63.200 0.089 0.000 0.998 108 S HN 0.654 nan 8.310 nan 0.000 0.542 109 N N 2.273 120.923 118.700 -0.082 0.000 2.223 109 N HA -0.147 4.610 4.740 0.029 0.000 0.185 109 N C 1.639 177.117 175.510 -0.054 0.000 1.016 109 N CA 1.542 54.455 53.050 -0.230 0.000 0.863 109 N CB -0.733 37.584 38.487 -0.283 0.000 0.983 109 N HN 0.835 nan 8.380 nan 0.000 0.429 110 N N 0.222 118.925 118.700 0.005 0.000 2.381 110 N HA -0.128 4.629 4.740 0.029 0.000 0.182 110 N C 0.231 175.776 175.510 0.059 0.000 1.025 110 N CA 0.415 53.483 53.050 0.031 0.000 0.888 110 N CB -0.141 38.372 38.487 0.043 0.000 0.965 110 N HN 0.257 nan 8.380 nan 0.000 0.438 111 M N 1.102 120.761 119.600 0.098 0.000 2.243 111 M HA 0.037 4.535 4.480 0.029 0.000 0.341 111 M C 1.616 177.980 176.300 0.106 0.000 1.130 111 M CA 0.049 55.416 55.300 0.111 0.000 1.162 111 M CB 1.382 34.074 32.600 0.153 0.000 1.497 111 M HN 0.088 nan 8.290 nan 0.000 0.456 112 E N 1.637 121.869 120.200 0.054 0.000 2.047 112 E HA -0.107 4.261 4.350 0.029 0.000 0.191 112 E C -0.061 176.508 176.600 -0.051 0.000 0.987 112 E CA 0.901 57.296 56.400 -0.008 0.000 0.799 112 E CB 0.387 30.067 29.700 -0.032 0.000 0.752 112 E HN 0.589 nan 8.360 nan 0.000 0.449 113 N N 0.959 119.666 118.700 0.012 0.000 2.509 113 N HA 0.194 4.952 4.740 0.029 0.000 0.287 113 N C -0.279 175.339 175.510 0.179 0.000 1.121 113 N CA -0.330 52.743 53.050 0.039 0.000 0.977 113 N CB 1.344 39.840 38.487 0.014 0.000 1.167 113 N HN 0.048 nan 8.380 nan 0.000 0.476 114 L N -0.712 120.657 121.223 0.245 0.000 2.454 114 L HA 0.752 5.110 4.340 0.029 0.000 0.256 114 L C 0.457 177.289 176.870 -0.062 0.000 1.136 114 L CA -0.493 54.381 54.840 0.057 0.000 0.804 114 L CB 0.707 42.629 42.059 -0.229 0.000 1.181 114 L HN 0.562 nan 8.230 nan 0.000 0.469 115 S N 0.053 115.676 115.700 -0.128 0.000 2.569 115 S HA 0.895 5.383 4.470 0.029 0.000 0.280 115 S C -1.017 173.456 174.600 -0.211 0.000 1.111 115 S CA -0.628 57.463 58.200 -0.182 0.000 0.887 115 S CB 1.754 64.930 63.200 -0.039 0.000 1.095 115 S HN 0.904 nan 8.310 nan 0.000 0.476 116 V N 0.404 120.161 119.914 -0.262 0.000 3.087 116 V HA 0.874 5.012 4.120 0.029 0.000 0.306 116 V C -1.131 174.904 176.094 -0.099 0.000 1.187 116 V CA -0.224 61.975 62.300 -0.167 0.000 0.999 116 V CB 2.271 33.962 31.823 -0.221 0.000 1.049 116 V HN 1.558 nan 8.190 nan 0.000 0.431 117 A N 5.858 128.693 122.820 0.025 0.000 2.332 117 A HA 0.877 5.215 4.320 0.029 0.000 0.300 117 A C -1.097 176.503 177.584 0.027 0.000 1.153 117 A CA -0.391 51.689 52.037 0.071 0.000 0.764 117 A CB 0.762 19.907 19.000 0.243 0.000 1.174 117 A HN 0.681 nan 8.150 nan 0.000 0.467 118 I N 2.528 123.074 120.570 -0.040 0.000 2.410 118 I HA 0.293 4.480 4.170 0.029 0.000 0.286 118 I C 0.145 176.275 176.117 0.021 0.000 1.009 118 I CA -0.567 60.696 61.300 -0.061 0.000 1.111 118 I CB 1.889 39.703 38.000 -0.311 0.000 1.262 118 I HN 0.674 nan 8.210 nan 0.000 0.443 119 K N 6.548 126.986 120.400 0.063 0.000 2.322 119 K HA 0.333 4.670 4.320 0.029 0.000 0.283 119 K C -0.536 176.033 176.600 -0.052 0.000 1.042 119 K CA -0.481 55.783 56.287 -0.038 0.000 0.958 119 K CB 0.792 33.235 32.500 -0.095 0.000 0.984 119 K HN 0.441 nan 8.250 nan 0.000 0.473 120 I N 5.772 126.313 120.570 -0.048 0.000 2.312 120 I HA 0.116 4.304 4.170 0.029 0.000 0.291 120 I C 0.385 176.506 176.117 0.007 0.000 1.031 120 I CA -0.344 60.999 61.300 0.071 0.000 1.293 120 I CB 0.489 38.591 38.000 0.169 0.000 1.403 120 I HN 0.545 nan 8.210 nan 0.000 0.484 121 H N 6.177 125.375 119.070 0.214 0.000 2.502 121 H HA 0.465 5.047 4.556 0.042 0.000 0.327 121 H C -0.273 175.178 175.328 0.205 0.000 1.099 121 H CA -0.257 55.910 56.048 0.199 0.000 1.323 121 H CB 1.830 31.717 29.762 0.208 0.000 1.450 121 H HN 0.441 nan 8.280 nan 0.000 0.502 122 K N 2.078 122.627 120.400 0.248 0.000 2.443 122 K HA 0.399 4.736 4.320 0.029 0.000 0.251 122 K C -1.450 175.260 176.600 0.182 0.000 0.972 122 K CA -0.867 55.464 56.287 0.072 0.000 0.833 122 K CB 2.639 35.094 32.500 -0.074 0.000 1.317 122 K HN 0.560 nan 8.250 nan 0.000 0.441 123 Y N -0.836 119.444 120.300 -0.034 0.000 2.482 123 Y HA 0.533 5.095 4.550 0.020 0.000 0.334 123 Y C -0.397 175.477 175.900 -0.043 0.000 1.091 123 Y CA -1.254 56.837 58.100 -0.016 0.000 1.027 123 Y CB 1.312 39.779 38.460 0.012 0.000 1.306 123 Y HN 0.792 nan 8.280 nan 0.000 0.446 135 Y N 0.027 120.262 120.300 -0.108 0.000 2.509 135 Y HA 0.600 5.164 4.550 0.024 0.000 0.341 135 Y C 1.403 177.441 175.900 0.230 0.000 1.038 135 Y CA -0.601 57.536 58.100 0.062 0.000 1.089 135 Y CB 1.380 39.893 38.460 0.088 0.000 1.241 135 Y HN 0.565 nan 8.280 nan 0.000 0.468 136 G N 0.252 109.333 108.800 0.467 0.000 2.664 136 G HA2 -0.080 3.898 3.960 0.029 0.000 0.242 136 G HA3 -0.080 3.898 3.960 0.029 0.000 0.242 136 G C 0.162 175.315 174.900 0.422 0.000 1.225 136 G CA 0.002 45.363 45.100 0.434 0.000 0.849 136 G HN 0.795 nan 8.290 nan 0.000 0.581 137 Y N 0.083 120.531 120.300 0.247 0.000 2.089 137 Y HA -0.169 4.397 4.550 0.027 0.000 0.282 137 Y C 2.808 178.863 175.900 0.259 0.000 1.139 137 Y CA 1.891 60.137 58.100 0.243 0.000 1.123 137 Y CB -0.596 37.967 38.460 0.172 0.000 0.980 137 Y HN 0.446 nan 8.280 nan 0.000 0.493 138 C N -0.715 118.712 119.300 0.213 0.000 2.457 138 C HA -0.071 4.406 4.460 0.029 0.000 0.278 138 C C 2.937 178.032 174.990 0.175 0.000 1.309 138 C CA 1.508 60.609 59.018 0.138 0.000 1.735 138 C CB -1.458 26.445 27.740 0.270 0.000 1.992 138 C HN 0.657 nan 8.230 nan 0.000 0.493 139 S N 0.382 116.230 115.700 0.246 0.000 2.383 139 S HA -0.083 4.404 4.470 0.029 0.000 0.229 139 S C 1.881 176.551 174.600 0.117 0.000 1.030 139 S CA 1.553 59.889 58.200 0.227 0.000 1.002 139 S CB -0.543 62.869 63.200 0.353 0.000 0.829 139 S HN 0.831 nan 8.310 nan 0.000 0.467 140 G N -0.060 108.821 108.800 0.135 0.000 2.464 140 G HA2 -0.076 3.901 3.960 0.029 0.000 0.217 140 G HA3 -0.076 3.901 3.960 0.029 0.000 0.217 140 G C 1.146 176.027 174.900 -0.032 0.000 1.138 140 G CA 0.104 45.196 45.100 -0.013 0.000 0.793 140 G HN 0.502 nan 8.290 nan 0.000 0.539 141 F N 1.552 121.382 119.950 -0.201 0.000 2.163 141 F HA 0.050 4.593 4.527 0.027 0.000 0.297 141 F C 2.295 177.902 175.800 -0.323 0.000 1.094 141 F CA 0.663 58.415 58.000 -0.412 0.000 1.290 141 F CB 0.041 38.586 39.000 -0.758 0.000 1.017 141 F HN -0.017 nan 8.300 nan 0.000 0.483 142 I N 0.887 121.261 120.570 -0.326 0.000 2.252 142 I HA -0.247 3.940 4.170 0.029 0.000 0.245 142 I C 2.429 178.283 176.117 -0.438 0.000 1.102 142 I CA 1.267 62.320 61.300 -0.412 0.000 1.385 142 I CB -1.525 36.336 38.000 -0.231 0.000 1.064 142 I HN 0.220 nan 8.210 nan 0.000 0.414 143 K N 1.633 121.832 120.400 -0.334 0.000 2.063 143 K HA -0.189 4.149 4.320 0.029 0.000 0.208 143 K C 1.383 177.748 176.600 -0.392 0.000 1.048 143 K CA 1.928 57.995 56.287 -0.367 0.000 0.928 143 K CB -0.169 32.099 32.500 -0.386 0.000 0.713 143 K HN 0.442 nan 8.250 nan 0.000 0.442 144 N N 0.362 118.846 118.700 -0.360 0.000 2.398 144 N HA 0.078 4.836 4.740 0.029 0.000 0.188 144 N C -0.155 175.149 175.510 -0.343 0.000 1.122 144 N CA -0.427 52.448 53.050 -0.292 0.000 0.866 144 N CB 0.278 38.658 38.487 -0.178 0.000 0.970 144 N HN 0.080 nan 8.380 nan 0.000 0.462 145 L N 1.460 122.396 121.223 -0.478 0.000 2.456 145 L HA 0.103 4.460 4.340 0.029 0.000 0.272 145 L C 0.328 176.989 176.870 -0.347 0.000 1.189 145 L CA 0.521 55.067 54.840 -0.491 0.000 0.846 145 L CB 0.634 42.338 42.059 -0.591 0.000 1.111 145 L HN 0.070 nan 8.230 nan 0.000 0.475 146 K N 2.362 122.597 120.400 -0.273 0.000 2.306 146 K HA 0.482 4.819 4.320 0.029 0.000 0.236 146 K C -0.856 175.634 176.600 -0.184 0.000 1.013 146 K CA -1.081 55.084 56.287 -0.203 0.000 0.857 146 K CB 1.931 34.342 32.500 -0.148 0.000 1.214 146 K HN 0.236 nan 8.250 nan 0.000 0.449 147 I N 2.151 122.635 120.570 -0.144 0.000 2.754 147 I HA -0.076 4.112 4.170 0.029 0.000 0.285 147 I C 0.459 176.513 176.117 -0.105 0.000 1.166 147 I CA 0.933 62.161 61.300 -0.121 0.000 1.417 147 I CB 0.024 37.968 38.000 -0.094 0.000 1.382 147 I HN 0.700 nan 8.210 nan 0.000 0.588 148 N N 2.386 121.026 118.700 -0.100 0.000 2.754 148 N HA -0.196 4.561 4.740 0.029 0.000 0.248 148 N C -1.155 174.300 175.510 -0.091 0.000 1.093 148 N CA 0.699 53.696 53.050 -0.088 0.000 0.699 148 N CB -0.878 37.569 38.487 -0.067 0.000 1.016 148 N HN 0.561 nan 8.380 nan 0.000 0.552 149 D N -0.131 120.199 120.400 -0.116 0.000 2.326 149 D HA 0.282 4.940 4.640 0.029 0.000 0.251 149 D C -0.369 175.863 176.300 -0.113 0.000 1.023 149 D CA -0.204 53.731 54.000 -0.110 0.000 0.966 149 D CB 0.611 41.320 40.800 -0.152 0.000 1.156 149 D HN 0.065 nan 8.370 nan 0.000 0.494 150 D N 0.763 121.120 120.400 -0.072 0.000 2.295 150 D HA 0.309 4.967 4.640 0.029 0.000 0.248 150 D C -0.143 176.126 176.300 -0.052 0.000 1.154 150 D CA -0.139 53.787 54.000 -0.124 0.000 0.857 150 D CB 0.938 41.687 40.800 -0.084 0.000 1.117 150 D HN 0.179 nan 8.370 nan 0.000 0.468 151 I N 0.489 120.959 120.570 -0.167 0.000 2.569 151 I HA 0.347 4.535 4.170 0.029 0.000 0.296 151 I C -0.952 175.026 176.117 -0.232 0.000 1.028 151 I CA -1.081 60.196 61.300 -0.038 0.000 1.082 151 I CB 1.093 39.068 38.000 -0.042 0.000 1.264 151 I HN 0.089 nan 8.210 nan 0.000 0.429 152 Y N 5.237 125.513 120.300 -0.039 0.000 2.334 152 Y HA 0.668 5.235 4.550 0.028 0.000 0.336 152 Y C -0.270 175.539 175.900 -0.152 0.000 0.960 152 Y CA -0.600 57.427 58.100 -0.121 0.000 1.164 152 Y CB 1.284 39.620 38.460 -0.207 0.000 1.155 152 Y HN 0.368 nan 8.280 nan 0.000 0.478 153 L N 2.998 124.189 121.223 -0.054 0.000 2.352 153 L HA 0.716 5.074 4.340 0.029 0.000 0.269 153 L C 0.091 177.024 176.870 0.105 0.000 1.034 153 L CA -0.946 53.861 54.840 -0.055 0.000 0.806 153 L CB 1.795 43.669 42.059 -0.308 0.000 1.244 153 L HN 0.582 nan 8.230 nan 0.000 0.447 154 T N -1.780 112.922 114.554 0.247 0.000 2.812 154 T HA 0.544 4.912 4.350 0.029 0.000 0.282 154 T C 0.724 175.662 174.700 0.396 0.000 0.990 154 T CA -0.079 62.223 62.100 0.336 0.000 0.960 154 T CB 1.706 70.746 68.868 0.287 0.000 0.948 154 T HN 0.915 nan 8.240 nan 0.000 0.438 155 G N 3.020 111.953 108.800 0.222 0.000 2.689 155 G HA2 0.100 4.077 3.960 0.029 0.000 0.371 155 G HA3 0.100 4.077 3.960 0.029 0.000 0.371 155 G C 0.330 174.978 174.900 -0.420 0.000 1.062 155 G CA 1.027 46.052 45.100 -0.125 0.000 0.873 155 G HN 2.233 nan 8.290 nan 0.000 0.697 156 A N -1.535 120.939 122.820 -0.576 0.000 2.534 156 A HA 0.636 4.973 4.320 0.029 0.000 0.300 156 A C -0.674 176.473 177.584 -0.727 0.000 1.054 156 A CA -0.012 51.738 52.037 -0.479 0.000 0.858 156 A CB 0.516 19.256 19.000 -0.432 0.000 1.333 156 A HN 0.966 nan 8.150 nan 0.000 0.391 157 H N 0.846 119.771 119.070 -0.242 0.000 2.737 157 H HA 0.811 5.385 4.556 0.030 0.000 0.358 157 H C 0.692 175.865 175.328 -0.258 0.000 1.187 157 H CA 0.105 56.001 56.048 -0.254 0.000 1.221 157 H CB 1.886 31.571 29.762 -0.128 0.000 1.799 157 H HN 2.042 nan 8.280 nan 0.000 0.568 158 G N -0.117 108.564 108.800 -0.199 0.000 2.746 158 G HA2 -0.238 3.740 3.960 0.029 0.000 0.685 158 G HA3 -0.238 3.740 3.960 0.029 0.000 0.685 158 G C -1.264 173.446 174.900 -0.317 0.000 1.350 158 G CA -0.450 44.574 45.100 -0.126 0.000 0.837 158 G HN 0.658 nan 8.290 nan 0.000 0.564 159 Y N -1.043 119.472 120.300 0.358 0.000 2.696 159 Y HA 0.410 4.978 4.550 0.030 0.000 0.255 159 Y C 0.744 176.880 175.900 0.395 0.000 1.103 159 Y CA -0.608 57.699 58.100 0.346 0.000 1.126 159 Y CB 0.665 39.279 38.460 0.257 0.000 1.197 159 Y HN 0.488 nan 8.280 nan 0.000 0.574 160 F N 2.512 122.652 119.950 0.317 0.000 2.752 160 F HA 0.357 4.904 4.527 0.032 0.000 0.332 160 F C -0.069 175.941 175.800 0.351 0.000 1.188 160 F CA -0.658 57.545 58.000 0.339 0.000 1.296 160 F CB -0.498 38.664 39.000 0.270 0.000 1.526 160 F HN 0.083 nan 8.300 nan 0.000 0.576 161 N N 1.493 120.295 118.700 0.171 0.000 2.459 161 N HA 0.393 5.150 4.740 0.029 0.000 0.288 161 N C -0.518 174.909 175.510 -0.138 0.000 1.186 161 N CA -0.629 52.449 53.050 0.047 0.000 0.917 161 N CB 1.767 40.236 38.487 -0.030 0.000 1.219 161 N HN 0.171 nan 8.380 nan 0.000 0.525 162 L N 1.813 122.837 121.223 -0.332 0.000 2.439 162 L HA 0.233 4.591 4.340 0.029 0.000 0.269 162 L C -1.626 175.164 176.870 -0.133 0.000 1.179 162 L CA -1.316 53.281 54.840 -0.406 0.000 0.828 162 L CB 0.036 41.748 42.059 -0.578 0.000 1.106 162 L HN 0.298 nan 8.230 nan 0.000 0.467 163 P HA 0.063 nan 4.420 nan 0.000 0.274 163 P C -0.186 177.110 177.300 -0.006 0.000 1.231 163 P CA -0.470 62.639 63.100 0.015 0.000 0.790 163 P CB 0.414 32.152 31.700 0.062 0.000 0.951 164 N N 1.148 119.845 118.700 -0.005 0.000 2.443 164 N HA -0.168 4.589 4.740 0.029 0.000 0.184 164 N C 0.365 175.870 175.510 -0.008 0.000 1.037 164 N CA 1.289 54.332 53.050 -0.013 0.000 0.896 164 N CB -0.782 37.700 38.487 -0.009 0.000 0.959 164 N HN 0.329 nan 8.380 nan 0.000 0.442 165 D N 0.101 120.502 120.400 0.002 0.000 2.340 165 D HA 0.193 4.850 4.640 0.029 0.000 0.220 165 D C 1.574 177.885 176.300 0.018 0.000 1.039 165 D CA 0.317 54.320 54.000 0.005 0.000 0.866 165 D CB 0.219 41.019 40.800 0.000 0.000 0.913 165 D HN 0.377 nan 8.370 nan 0.000 0.523 166 A N 1.110 123.944 122.820 0.023 0.000 1.873 166 A HA -0.205 4.132 4.320 0.029 0.000 0.218 166 A C 2.162 179.798 177.584 0.087 0.000 1.193 166 A CA 1.226 53.303 52.037 0.067 0.000 0.629 166 A CB -0.600 18.404 19.000 0.006 0.000 0.826 166 A HN 0.256 nan 8.150 nan 0.000 0.447 167 I N -1.564 119.023 120.570 0.027 0.000 2.716 167 I HA -0.148 4.040 4.170 0.029 0.000 0.259 167 I C 2.495 178.655 176.117 0.071 0.000 1.172 167 I CA 0.942 62.288 61.300 0.077 0.000 1.478 167 I CB -0.366 37.634 38.000 0.000 0.000 1.104 167 I HN 0.229 nan 8.210 nan 0.000 0.439 168 Q N 1.006 120.827 119.800 0.035 0.000 2.167 168 Q HA -0.072 4.285 4.340 0.029 0.000 0.202 168 Q C 1.783 177.792 176.000 0.015 0.000 0.970 168 Q CA 1.205 57.020 55.803 0.020 0.000 0.855 168 Q CB 0.109 28.852 28.738 0.009 0.000 0.911 168 Q HN 0.238 nan 8.270 nan 0.000 0.438 169 K N -0.252 120.159 120.400 0.019 0.000 2.355 169 K HA 0.155 4.493 4.320 0.029 0.000 0.198 169 K C -0.303 176.290 176.600 -0.011 0.000 1.039 169 K CA -0.041 56.243 56.287 -0.004 0.000 1.075 169 K CB 0.655 33.144 32.500 -0.017 0.000 0.870 169 K HN 0.137 nan 8.250 nan 0.000 0.540 170 N N 2.271 120.993 118.700 0.037 0.000 2.714 170 N HA -0.121 4.636 4.740 0.029 0.000 0.253 170 N C -0.835 174.656 175.510 -0.032 0.000 1.024 170 N CA 1.049 54.101 53.050 0.004 0.000 0.726 170 N CB -1.785 36.602 38.487 -0.166 0.000 0.908 170 N HN 0.187 nan 8.380 nan 0.000 0.542 171 T N 0.210 114.767 114.554 0.004 0.000 2.930 171 T HA 0.163 4.531 4.350 0.029 0.000 0.306 171 T C 0.842 175.260 174.700 -0.470 0.000 1.045 171 T CA -0.351 61.581 62.100 -0.280 0.000 1.134 171 T CB 0.890 69.489 68.868 -0.449 0.000 0.961 171 T HN 0.153 nan 8.240 nan 0.000 0.545 172 N N 0.977 119.388 118.700 -0.482 0.000 2.524 172 N HA 0.557 5.315 4.740 0.029 0.000 0.283 172 N C -1.054 174.053 175.510 -0.672 0.000 1.142 172 N CA -0.345 52.464 53.050 -0.402 0.000 0.984 172 N CB 0.384 38.748 38.487 -0.206 0.000 1.155 172 N HN 0.507 nan 8.380 nan 0.000 0.467 173 F N 0.656 120.503 119.950 -0.172 0.000 2.565 173 F HA 0.548 5.093 4.527 0.030 0.000 0.313 173 F C -0.132 175.395 175.800 -0.453 0.000 1.091 173 F CA -0.843 56.942 58.000 -0.359 0.000 0.915 173 F CB 1.496 40.077 39.000 -0.698 0.000 1.208 173 F HN 0.116 nan 8.300 nan 0.000 0.453 174 I N 3.559 124.075 120.570 -0.090 0.000 2.382 174 I HA 0.361 4.549 4.170 0.029 0.000 0.286 174 I C -1.161 175.019 176.117 0.105 0.000 1.002 174 I CA -0.411 60.889 61.300 -0.000 0.000 1.135 174 I CB 1.204 39.331 38.000 0.211 0.000 1.288 174 I HN 0.424 nan 8.210 nan 0.000 0.448 175 F N 6.586 126.589 119.950 0.088 0.000 2.444 175 F HA 0.605 5.149 4.527 0.029 0.000 0.342 175 F C 0.072 175.894 175.800 0.037 0.000 1.121 175 F CA -0.931 56.902 58.000 -0.278 0.000 0.997 175 F CB 1.513 39.853 39.000 -1.100 0.000 1.130 175 F HN 0.177 nan 8.300 nan 0.000 0.454 176 I N 3.326 124.177 120.570 0.468 0.000 2.406 176 I HA 0.707 4.894 4.170 0.029 0.000 0.290 176 I C -0.518 175.992 176.117 0.655 0.000 0.999 176 I CA -0.676 60.953 61.300 0.550 0.000 1.124 176 I CB 1.790 40.080 38.000 0.484 0.000 1.289 176 I HN 0.651 nan 8.210 nan 0.000 0.441 177 A N 3.861 127.044 122.820 0.605 0.000 2.449 177 A HA 0.896 5.233 4.320 0.029 0.000 0.302 177 A C -0.461 177.475 177.584 0.586 0.000 1.048 177 A CA -0.577 51.808 52.037 0.581 0.000 0.708 177 A CB 1.842 21.154 19.000 0.520 0.000 1.274 177 A HN 0.684 nan 8.150 nan 0.000 0.410 178 T N -0.586 114.234 114.554 0.442 0.000 2.861 178 T HA 0.709 5.076 4.350 0.029 0.000 0.287 178 T C 0.850 175.785 174.700 0.393 0.000 1.003 178 T CA 0.368 62.729 62.100 0.434 0.000 0.977 178 T CB 1.183 70.278 68.868 0.379 0.000 0.996 178 T HN 2.608 nan 8.240 nan 0.000 0.448 179 G N 3.166 112.230 108.800 0.440 0.000 2.602 179 G HA2 -0.406 3.571 3.960 0.029 0.000 0.310 179 G HA3 -0.406 3.571 3.960 0.029 0.000 0.310 179 G C 1.178 176.316 174.900 0.397 0.000 1.183 179 G CA 1.513 46.825 45.100 0.353 0.000 0.979 179 G HN 1.895 nan 8.290 nan 0.000 0.545 180 T N -0.279 114.446 114.554 0.285 0.000 3.118 180 T HA 0.342 4.710 4.350 0.029 0.000 0.260 180 T C 2.317 177.146 174.700 0.215 0.000 1.139 180 T CA 1.344 63.605 62.100 0.267 0.000 1.085 180 T CB -0.096 68.941 68.868 0.283 0.000 0.934 180 T HN 1.630 nan 8.240 nan 0.000 0.518 181 G N 1.438 110.350 108.800 0.187 0.000 2.535 181 G HA2 -0.083 3.894 3.960 0.029 0.000 0.218 181 G HA3 -0.083 3.894 3.960 0.029 0.000 0.218 181 G C 1.248 176.090 174.900 -0.097 0.000 1.122 181 G CA 0.432 45.564 45.100 0.054 0.000 0.769 181 G HN 0.542 nan 8.290 nan 0.000 0.549 182 I N 0.603 121.153 120.570 -0.033 0.000 2.493 182 I HA -0.066 4.121 4.170 0.029 0.000 0.254 182 I C 2.750 178.732 176.117 -0.227 0.000 1.160 182 I CA 1.010 62.221 61.300 -0.149 0.000 1.445 182 I CB -0.129 37.659 38.000 -0.353 0.000 1.086 182 I HN 0.079 nan 8.210 nan 0.000 0.433 183 S N 1.553 117.160 115.700 -0.154 0.000 2.372 183 S HA -0.135 4.352 4.470 0.029 0.000 0.227 183 S C -0.483 173.875 174.600 -0.404 0.000 1.044 183 S CA 2.232 60.310 58.200 -0.203 0.000 1.050 183 S CB -1.395 61.779 63.200 -0.043 0.000 0.901 183 S HN 0.464 nan 8.310 nan 0.000 0.447 184 P HA -0.069 nan 4.420 nan 0.000 0.221 184 P C 0.646 177.188 177.300 -1.264 0.000 1.150 184 P CA 1.128 63.749 63.100 -0.800 0.000 0.800 184 P CB -0.181 31.123 31.700 -0.660 0.000 0.787 185 Y N -0.095 119.656 120.300 -0.915 0.000 2.263 185 Y HA -0.075 4.491 4.550 0.027 0.000 0.292 185 Y C 2.614 178.167 175.900 -0.578 0.000 1.130 185 Y CA -0.132 57.382 58.100 -0.977 0.000 1.179 185 Y CB -1.493 36.534 38.460 -0.722 0.000 0.998 185 Y HN -0.153 nan 8.280 nan 0.000 0.532 186 I N 0.043 120.420 120.570 -0.320 0.000 2.163 186 I HA -0.305 3.882 4.170 0.029 0.000 0.243 186 I C 2.517 178.473 176.117 -0.268 0.000 1.085 186 I CA 2.078 63.205 61.300 -0.288 0.000 1.347 186 I CB -1.602 36.089 38.000 -0.515 0.000 1.044 186 I HN 0.300 nan 8.210 nan 0.000 0.408 187 S N 0.492 115.999 115.700 -0.322 0.000 2.402 187 S HA -0.116 4.372 4.470 0.029 0.000 0.229 187 S C 2.208 176.761 174.600 -0.079 0.000 1.021 187 S CA 0.731 58.820 58.200 -0.185 0.000 0.974 187 S CB -1.060 62.043 63.200 -0.162 0.000 0.800 187 S HN 0.419 nan 8.310 nan 0.000 0.484 188 F N 1.807 121.568 119.950 -0.315 0.000 2.069 188 F HA -0.058 4.489 4.527 0.034 0.000 0.298 188 F C 2.343 177.911 175.800 -0.386 0.000 1.113 188 F CA 1.049 58.797 58.000 -0.421 0.000 1.214 188 F CB -0.339 38.269 39.000 -0.654 0.000 0.978 188 F HN 0.197 nan 8.300 nan 0.000 0.474 189 L N -0.176 120.957 121.223 -0.151 0.000 2.141 189 L HA -0.177 4.180 4.340 0.029 0.000 0.209 189 L C 2.120 178.858 176.870 -0.219 0.000 1.094 189 L CA 1.172 55.819 54.840 -0.321 0.000 0.763 189 L CB -0.697 40.989 42.059 -0.621 0.000 0.908 189 L HN 0.081 nan 8.230 nan 0.000 0.437 190 K N 0.304 120.685 120.400 -0.032 0.000 2.147 190 K HA -0.186 4.152 4.320 0.029 0.000 0.205 190 K C 2.240 178.918 176.600 0.129 0.000 1.049 190 K CA 1.186 57.571 56.287 0.164 0.000 0.936 190 K CB 0.009 32.554 32.500 0.075 0.000 0.722 190 K HN 0.190 nan 8.250 nan 0.000 0.446 191 K N 0.888 121.286 120.400 -0.002 0.000 2.067 191 K HA 0.010 4.348 4.320 0.029 0.000 0.203 191 K C 1.994 178.506 176.600 -0.147 0.000 1.048 191 K CA 0.544 56.802 56.287 -0.049 0.000 0.954 191 K CB 0.115 32.566 32.500 -0.082 0.000 0.737 191 K HN 0.046 nan 8.250 nan 0.000 0.444 192 L N 0.123 121.147 121.223 -0.332 0.000 2.131 192 L HA -0.117 4.240 4.340 0.029 0.000 0.210 192 L C 1.376 177.824 176.870 -0.704 0.000 1.092 192 L CA 1.157 55.600 54.840 -0.662 0.000 0.759 192 L CB -0.130 41.269 42.059 -1.101 0.000 0.903 192 L HN 0.133 nan 8.230 nan 0.000 0.435 193 F N -0.630 119.189 119.950 -0.220 0.000 2.653 193 F HA 0.412 4.956 4.527 0.028 0.000 0.304 193 F C 1.254 177.120 175.800 0.111 0.000 1.092 193 F CA -0.106 57.806 58.000 -0.148 0.000 1.279 193 F CB -0.148 38.648 39.000 -0.340 0.000 1.044 193 F HN -0.045 nan 8.300 nan 0.000 0.564 194 A N 0.642 123.593 122.820 0.220 0.000 2.136 194 A HA -0.332 4.005 4.320 0.029 0.000 0.274 194 A C -0.016 177.767 177.584 0.332 0.000 1.388 194 A CA 0.148 52.320 52.037 0.224 0.000 0.741 194 A CB -2.741 16.348 19.000 0.149 0.000 1.173 194 A HN 0.471 nan 8.150 nan 0.000 0.329 195 Y N 0.957 121.425 120.300 0.279 0.000 2.526 195 Y HA 0.408 4.978 4.550 0.032 0.000 0.330 195 Y C 0.440 176.405 175.900 0.110 0.000 1.156 195 Y CA 0.977 59.236 58.100 0.265 0.000 1.419 195 Y CB 0.599 39.255 38.460 0.326 0.000 1.250 195 Y HN 0.606 nan 8.280 nan 0.000 0.540 196 D N 5.348 125.519 120.400 -0.381 0.000 2.686 196 D HA 0.165 4.822 4.640 0.029 0.000 0.249 196 D C 0.197 176.094 176.300 -0.672 0.000 1.260 196 D CA -0.542 53.248 54.000 -0.350 0.000 0.910 196 D CB 1.645 42.339 40.800 -0.176 0.000 1.323 196 D HN 0.677 nan 8.370 nan 0.000 0.561 197 K N 2.146 122.215 120.400 -0.552 0.000 2.283 197 K HA 0.004 4.341 4.320 0.029 0.000 0.202 197 K C 0.815 177.211 176.600 -0.340 0.000 1.048 197 K CA 0.750 56.750 56.287 -0.478 0.000 0.948 197 K CB 0.305 32.707 32.500 -0.162 0.000 0.742 197 K HN 0.318 nan 8.250 nan 0.000 0.458 198 N N 0.373 118.913 118.700 -0.266 0.000 2.373 198 N HA -0.031 4.726 4.740 0.029 0.000 0.181 198 N C -0.109 175.214 175.510 -0.312 0.000 1.082 198 N CA 0.473 53.401 53.050 -0.203 0.000 0.885 198 N CB 0.426 38.852 38.487 -0.101 0.000 0.977 198 N HN 0.124 nan 8.380 nan 0.000 0.462 199 N N 0.661 119.096 118.700 -0.441 0.000 2.646 199 N HA 0.221 4.978 4.740 0.029 0.000 0.303 199 N C 0.602 175.710 175.510 -0.670 0.000 1.921 199 N CA 0.028 52.706 53.050 -0.621 0.000 0.872 199 N CB 0.938 39.284 38.487 -0.235 0.000 1.327 199 N HN 0.057 nan 8.380 nan 0.000 0.492 200 L N -0.181 120.567 121.223 -0.791 0.000 2.291 200 L HA -0.078 4.279 4.340 0.029 0.000 0.214 200 L C 1.882 178.650 176.870 -0.169 0.000 1.120 200 L CA 1.130 55.700 54.840 -0.449 0.000 0.799 200 L CB -0.457 41.326 42.059 -0.461 0.000 0.925 200 L HN 0.368 nan 8.230 nan 0.000 0.446 201 Y N -1.689 118.629 120.300 0.031 0.000 2.314 201 Y HA 0.056 4.624 4.550 0.030 0.000 0.293 201 Y C 1.325 177.248 175.900 0.039 0.000 1.129 201 Y CA -0.543 57.577 58.100 0.033 0.000 1.201 201 Y CB -0.985 37.481 38.460 0.010 0.000 0.999 201 Y HN 0.071 nan 8.280 nan 0.000 0.541 202 N N 1.686 120.502 118.700 0.193 0.000 2.415 202 N HA 0.041 4.799 4.740 0.029 0.000 0.248 202 N C 0.779 176.380 175.510 0.152 0.000 1.271 202 N CA -0.035 53.124 53.050 0.181 0.000 0.913 202 N CB 1.018 39.594 38.487 0.149 0.000 1.129 202 N HN 0.228 nan 8.380 nan 0.000 0.444 203 R N 1.204 121.799 120.500 0.158 0.000 2.029 203 R HA 0.052 4.410 4.340 0.029 0.000 0.210 203 R C -0.288 176.165 176.300 0.255 0.000 1.272 203 R CA 0.810 57.030 56.100 0.201 0.000 0.998 203 R CB -0.530 29.869 30.300 0.165 0.000 0.823 203 R HN 0.718 nan 8.270 nan 0.000 0.481 204 N N -1.205 117.612 118.700 0.196 0.000 2.714 204 N HA -0.183 4.574 4.740 0.029 0.000 0.253 204 N C -1.760 173.872 175.510 0.203 0.000 1.024 204 N CA 1.155 54.309 53.050 0.173 0.000 0.726 204 N CB -0.960 37.612 38.487 0.141 0.000 0.908 204 N HN 0.222 nan 8.380 nan 0.000 0.542 205 S N -0.365 115.467 115.700 0.219 0.000 2.733 205 S HA 0.458 4.946 4.470 0.029 0.000 0.294 205 S C 0.156 174.843 174.600 0.146 0.000 1.149 205 S CA -0.815 57.504 58.200 0.198 0.000 1.034 205 S CB 0.612 63.996 63.200 0.306 0.000 1.015 205 S HN 0.269 nan 8.310 nan 0.000 0.486 206 N N 2.541 121.297 118.700 0.095 0.000 2.280 206 N HA 0.097 4.855 4.740 0.029 0.000 0.192 206 N C -0.865 174.687 175.510 0.070 0.000 1.109 206 N CA 0.171 53.265 53.050 0.074 0.000 0.855 206 N CB 0.171 38.691 38.487 0.055 0.000 0.974 206 N HN 0.714 nan 8.380 nan 0.000 0.482 207 Y N 1.663 121.902 120.300 -0.102 0.000 2.353 207 Y HA 0.272 4.839 4.550 0.029 0.000 0.340 207 Y C 0.000 175.835 175.900 -0.108 0.000 0.972 207 Y CA -0.547 57.448 58.100 -0.174 0.000 1.157 207 Y CB 0.754 38.984 38.460 -0.383 0.000 1.157 207 Y HN -0.098 nan 8.280 nan 0.000 0.495 208 T N 2.705 116.951 114.554 -0.512 0.000 3.630 208 T HA 0.581 4.949 4.350 0.029 0.000 0.238 208 T C 0.151 174.543 174.700 -0.513 0.000 1.195 208 T CA -0.339 61.536 62.100 -0.375 0.000 1.433 208 T CB -0.111 68.687 68.868 -0.116 0.000 0.940 208 T HN 0.806 nan 8.240 nan 0.000 0.641 209 G N 0.175 108.363 108.800 -1.021 0.000 2.667 209 G HA2 0.601 4.579 3.960 0.029 0.000 0.310 209 G HA3 0.601 4.579 3.960 0.029 0.000 0.310 209 G C -1.811 172.952 174.900 -0.228 0.000 1.259 209 G CA -1.066 43.681 45.100 -0.588 0.000 1.019 209 G HN 0.401 nan 8.290 nan 0.000 0.496 210 Y N -0.385 119.800 120.300 -0.192 0.000 2.342 210 Y HA 0.635 5.203 4.550 0.029 0.000 0.334 210 Y C 0.059 175.931 175.900 -0.048 0.000 1.067 210 Y CA -0.462 57.566 58.100 -0.119 0.000 1.128 210 Y CB 1.376 39.689 38.460 -0.245 0.000 1.200 210 Y HN 0.226 nan 8.280 nan 0.000 0.464 211 I N 4.680 125.104 120.570 -0.243 0.000 2.436 211 I HA 0.316 4.503 4.170 0.029 0.000 0.289 211 I C -0.809 175.172 176.117 -0.228 0.000 1.010 211 I CA -0.501 60.694 61.300 -0.175 0.000 1.098 211 I CB 1.959 39.906 38.000 -0.087 0.000 1.266 211 I HN 0.526 nan 8.210 nan 0.000 0.434 212 T N 6.919 121.384 114.554 -0.148 0.000 2.770 212 T HA 0.626 4.993 4.350 0.029 0.000 0.283 212 T C -0.214 174.383 174.700 -0.173 0.000 0.988 212 T CA -0.349 61.685 62.100 -0.110 0.000 0.957 212 T CB 0.990 69.877 68.868 0.032 0.000 0.930 212 T HN 0.250 nan 8.240 nan 0.000 0.443 213 I N 3.285 123.736 120.570 -0.199 0.000 2.406 213 I HA 0.399 4.586 4.170 0.029 0.000 0.290 213 I C -1.063 174.963 176.117 -0.152 0.000 0.999 213 I CA -1.055 60.197 61.300 -0.079 0.000 1.124 213 I CB 1.304 39.309 38.000 0.009 0.000 1.289 213 I HN 0.601 nan 8.210 nan 0.000 0.441 214 Y N 5.928 126.372 120.300 0.239 0.000 2.334 214 Y HA 0.441 5.006 4.550 0.025 0.000 0.336 214 Y C -0.700 175.411 175.900 0.351 0.000 0.960 214 Y CA -0.661 57.598 58.100 0.265 0.000 1.164 214 Y CB 1.257 39.865 38.460 0.246 0.000 1.155 214 Y HN 0.390 nan 8.280 nan 0.000 0.478 215 Y N 2.459 122.931 120.300 0.286 0.000 2.329 215 Y HA 0.674 5.248 4.550 0.039 0.000 0.328 215 Y C -0.325 175.779 175.900 0.341 0.000 0.992 215 Y CA -2.018 56.275 58.100 0.320 0.000 1.151 215 Y CB 1.700 40.353 38.460 0.321 0.000 1.150 215 Y HN 0.676 nan 8.280 nan 0.000 0.450 216 G N 5.469 114.474 108.800 0.341 0.000 2.347 216 G HA2 0.573 4.550 3.960 0.029 0.000 0.314 216 G HA3 0.573 4.550 3.960 0.029 0.000 0.314 216 G C -1.030 173.900 174.900 0.050 0.000 1.126 216 G CA -0.282 44.932 45.100 0.190 0.000 0.929 216 G HN 0.761 nan 8.290 nan 0.000 0.441 217 V N 0.861 120.786 119.914 0.019 0.000 3.105 217 V HA 0.545 4.682 4.120 0.029 0.000 0.311 217 V C 0.949 177.208 176.094 0.274 0.000 1.282 217 V CA -1.043 61.318 62.300 0.102 0.000 1.065 217 V CB 0.839 32.634 31.823 -0.046 0.000 1.136 217 V HN 0.537 nan 8.190 nan 0.000 0.469 218 Y N 2.014 122.399 120.300 0.141 0.000 2.109 218 Y HA 0.083 4.684 4.550 0.086 0.000 0.285 218 Y C 1.233 177.209 175.900 0.126 0.000 1.131 218 Y CA 2.405 60.592 58.100 0.145 0.000 1.121 218 Y CB 0.113 38.611 38.460 0.063 0.000 0.987 218 Y HN 1.039 nan 8.280 nan 0.000 0.495 219 N N -2.471 116.268 118.700 0.065 0.000 3.479 219 N HA 0.080 4.838 4.740 0.029 0.000 0.336 219 N C 0.621 175.745 175.510 -0.643 0.000 1.623 219 N CA -0.207 52.595 53.050 -0.413 0.000 0.759 219 N CB -0.197 38.100 38.487 -0.316 0.000 2.016 219 N HN -0.036 nan 8.380 nan 0.000 0.637 220 E N -0.456 119.226 120.200 -0.862 0.000 2.110 220 E HA -0.136 4.232 4.350 0.029 0.000 0.193 220 E C -0.115 176.348 176.600 -0.229 0.000 0.988 220 E CA 1.335 57.423 56.400 -0.521 0.000 0.804 220 E CB -0.254 29.204 29.700 -0.403 0.000 0.745 220 E HN 0.497 nan 8.360 nan 0.000 0.458 221 D N -0.575 119.714 120.400 -0.184 0.000 2.355 221 D HA 0.013 4.670 4.640 0.029 0.000 0.218 221 D C 1.173 177.435 176.300 -0.063 0.000 1.004 221 D CA 0.314 54.250 54.000 -0.107 0.000 0.880 221 D CB 0.265 41.002 40.800 -0.105 0.000 0.911 221 D HN -0.019 nan 8.370 nan 0.000 0.528 222 S N 0.091 115.770 115.700 -0.034 0.000 2.556 222 S HA 0.191 4.678 4.470 0.029 0.000 0.216 222 S C 0.999 175.636 174.600 0.063 0.000 0.970 222 S CA -0.341 57.872 58.200 0.022 0.000 0.912 222 S CB 0.625 63.876 63.200 0.084 0.000 0.790 222 S HN 0.192 nan 8.310 nan 0.000 0.504 223 I N 3.031 123.636 120.570 0.057 0.000 2.494 223 I HA 0.059 4.247 4.170 0.029 0.000 0.289 223 I C -0.231 176.042 176.117 0.260 0.000 1.106 223 I CA 0.109 61.526 61.300 0.195 0.000 1.369 223 I CB 0.231 38.302 38.000 0.117 0.000 1.410 223 I HN 0.050 nan 8.210 nan 0.000 0.523 224 L N 7.568 129.046 121.223 0.425 0.000 2.350 224 L HA 0.218 4.575 4.340 0.029 0.000 0.275 224 L C -0.222 176.830 176.870 0.303 0.000 1.099 224 L CA -0.617 54.368 54.840 0.243 0.000 0.808 224 L CB 0.127 42.340 42.059 0.257 0.000 1.149 224 L HN 0.502 nan 8.230 nan 0.000 0.442 225 Y N 1.266 121.633 120.300 0.112 0.000 3.078 225 Y HA -0.245 4.323 4.550 0.031 0.000 0.202 225 Y C 0.887 176.850 175.900 0.104 0.000 1.322 225 Y CA 0.386 58.525 58.100 0.066 0.000 1.118 225 Y CB -1.386 37.101 38.460 0.045 0.000 1.343 225 Y HN 0.500 nan 8.280 nan 0.000 0.499 226 L N 0.660 121.989 121.223 0.176 0.000 2.017 226 L HA -0.201 4.156 4.340 0.029 0.000 0.208 226 L C 1.868 178.825 176.870 0.146 0.000 1.073 226 L CA 2.328 57.268 54.840 0.168 0.000 0.745 226 L CB -0.398 41.713 42.059 0.086 0.000 0.894 226 L HN 0.407 nan 8.230 nan 0.000 0.432 227 N N 0.061 118.816 118.700 0.093 0.000 2.091 227 N HA -0.237 4.521 4.740 0.029 0.000 0.193 227 N C 1.787 177.345 175.510 0.080 0.000 1.021 227 N CA 1.855 54.946 53.050 0.068 0.000 0.862 227 N CB -0.263 38.237 38.487 0.022 0.000 1.018 227 N HN 0.477 nan 8.380 nan 0.000 0.429 228 E N 0.345 120.596 120.200 0.085 0.000 2.072 228 E HA 0.061 4.428 4.350 0.029 0.000 0.190 228 E C 2.174 178.858 176.600 0.140 0.000 0.982 228 E CA 0.356 56.757 56.400 0.000 0.000 0.803 228 E CB -0.270 29.414 29.700 -0.027 0.000 0.755 228 E HN 0.278 nan 8.360 nan 0.000 0.453 229 L N 0.993 122.371 121.223 0.258 0.000 2.083 229 L HA -0.167 4.190 4.340 0.029 0.000 0.209 229 L C 2.201 179.228 176.870 0.261 0.000 1.083 229 L CA 1.080 56.115 54.840 0.324 0.000 0.752 229 L CB -0.342 41.932 42.059 0.360 0.000 0.899 229 L HN 0.152 nan 8.230 nan 0.000 0.433 230 E N -0.681 119.643 120.200 0.206 0.000 2.150 230 E HA -0.238 4.130 4.350 0.029 0.000 0.193 230 E C 1.962 178.627 176.600 0.109 0.000 0.985 230 E CA 1.199 57.691 56.400 0.152 0.000 0.814 230 E CB -0.170 29.605 29.700 0.125 0.000 0.752 230 E HN 0.507 nan 8.360 nan 0.000 0.466 231 Y N 0.658 120.928 120.300 -0.051 0.000 2.133 231 Y HA -0.195 4.372 4.550 0.028 0.000 0.287 231 Y C 2.034 177.850 175.900 -0.138 0.000 1.134 231 Y CA 1.556 59.564 58.100 -0.153 0.000 1.133 231 Y CB -0.590 37.711 38.460 -0.265 0.000 0.987 231 Y HN -0.101 nan 8.280 nan 0.000 0.502 232 F N 0.387 120.377 119.950 0.066 0.000 2.216 232 F HA -0.237 4.306 4.527 0.026 0.000 0.300 232 F C 2.706 178.427 175.800 -0.131 0.000 1.085 232 F CA 1.500 59.461 58.000 -0.064 0.000 1.326 232 F CB -0.429 38.568 39.000 -0.004 0.000 1.027 232 F HN 0.149 nan 8.300 nan 0.000 0.497 233 Q N 0.864 120.721 119.800 0.095 0.000 2.079 233 Q HA -0.218 4.139 4.340 0.029 0.000 0.200 233 Q C 2.246 178.216 176.000 -0.051 0.000 0.974 233 Q CA 1.508 57.325 55.803 0.024 0.000 0.840 233 Q CB -0.047 28.729 28.738 0.063 0.000 0.898 233 Q HN 0.300 nan 8.270 nan 0.000 0.430 234 K N -0.716 119.623 120.400 -0.102 0.000 2.062 234 K HA -0.049 4.288 4.320 0.029 0.000 0.205 234 K C 1.712 178.152 176.600 -0.267 0.000 1.051 234 K CA 1.077 57.275 56.287 -0.149 0.000 0.941 234 K CB 0.188 32.610 32.500 -0.131 0.000 0.719 234 K HN 0.258 nan 8.250 nan 0.000 0.440 235 M N -0.226 119.091 119.600 -0.473 0.000 2.465 235 M HA 0.045 4.543 4.480 0.029 0.000 0.249 235 M C -0.251 175.489 176.300 -0.934 0.000 1.130 235 M CA 0.716 55.564 55.300 -0.754 0.000 1.067 235 M CB 0.548 32.432 32.600 -1.192 0.000 1.394 235 M HN 0.021 nan 8.290 nan 0.000 0.483 236 Y N -0.319 119.831 120.300 -0.250 0.000 2.558 236 Y HA 0.283 4.850 4.550 0.028 0.000 0.316 236 Y C -1.770 174.043 175.900 -0.144 0.000 0.967 236 Y CA -1.784 56.192 58.100 -0.206 0.000 1.126 236 Y CB -0.028 38.167 38.460 -0.442 0.000 1.155 236 Y HN 0.046 nan 8.280 nan 0.000 0.628 237 P HA -0.034 nan 4.420 nan 0.000 0.225 237 P C 0.372 177.681 177.300 0.015 0.000 1.156 237 P CA 1.168 64.260 63.100 -0.015 0.000 0.787 237 P CB 0.523 32.212 31.700 -0.020 0.000 0.802 238 N N -0.205 118.529 118.700 0.055 0.000 2.383 238 N HA 0.020 4.778 4.740 0.029 0.000 0.192 238 N C 0.686 176.260 175.510 0.106 0.000 1.141 238 N CA 0.378 53.496 53.050 0.115 0.000 0.851 238 N CB -0.484 38.067 38.487 0.107 0.000 0.976 238 N HN 0.276 nan 8.380 nan 0.000 0.465 239 N N -0.913 117.766 118.700 -0.035 0.000 2.211 239 N HA 0.305 5.063 4.740 0.029 0.000 0.216 239 N C -0.719 174.563 175.510 -0.379 0.000 1.240 239 N CA -0.054 52.931 53.050 -0.108 0.000 0.895 239 N CB 1.776 40.389 38.487 0.209 0.000 1.102 239 N HN 0.038 nan 8.380 nan 0.000 0.498 240 I N 0.229 120.569 120.570 -0.382 0.000 2.686 240 I HA 0.335 4.523 4.170 0.029 0.000 0.295 240 I C -1.769 174.150 176.117 -0.331 0.000 1.114 240 I CA -0.715 60.376 61.300 -0.349 0.000 1.038 240 I CB 1.918 39.858 38.000 -0.099 0.000 1.238 240 I HN -0.043 nan 8.210 nan 0.000 0.420 241 N N 7.929 126.447 118.700 -0.304 0.000 2.454 241 N HA 0.455 5.212 4.740 0.029 0.000 0.291 241 N C -1.997 173.355 175.510 -0.264 0.000 1.079 241 N CA -0.457 52.469 53.050 -0.206 0.000 0.893 241 N CB 2.363 40.827 38.487 -0.037 0.000 1.512 241 N HN 0.611 nan 8.380 nan 0.000 0.497 242 I N 3.499 123.868 120.570 -0.334 0.000 2.447 242 I HA 0.368 4.555 4.170 0.029 0.000 0.287 242 I C -0.981 174.780 176.117 -0.593 0.000 1.023 242 I CA -0.585 60.474 61.300 -0.402 0.000 1.083 242 I CB 0.973 38.800 38.000 -0.288 0.000 1.245 242 I HN 0.562 nan 8.210 nan 0.000 0.434 243 H N 6.843 125.692 119.070 -0.368 0.000 2.467 243 H HA 0.305 4.877 4.556 0.027 0.000 0.326 243 H C -1.462 173.680 175.328 -0.310 0.000 1.094 243 H CA -0.238 55.662 56.048 -0.246 0.000 1.253 243 H CB 1.195 30.927 29.762 -0.049 0.000 1.439 243 H HN 0.508 nan 8.280 nan 0.000 0.479 244 Y N 0.767 121.092 120.300 0.041 0.000 2.360 244 Y HA 0.272 4.838 4.550 0.027 0.000 0.337 244 Y C 0.177 175.837 175.900 -0.400 0.000 1.039 244 Y CA -0.906 57.084 58.100 -0.183 0.000 1.109 244 Y CB 1.720 39.940 38.460 -0.401 0.000 1.201 244 Y HN 0.267 nan 8.280 nan 0.000 0.458 245 V N 4.996 124.842 119.914 -0.113 0.000 2.284 245 V HA 0.260 4.397 4.120 0.029 0.000 0.274 245 V C -0.730 175.345 176.094 -0.032 0.000 1.023 245 V CA -0.967 61.290 62.300 -0.071 0.000 0.808 245 V CB -0.274 31.666 31.823 0.195 0.000 1.035 245 V HN 0.595 nan 8.190 nan 0.000 0.445 246 F N 2.994 122.998 119.950 0.091 0.000 2.404 246 F HA 0.178 4.716 4.527 0.017 0.000 0.359 246 F C 1.844 177.640 175.800 -0.007 0.000 1.134 246 F CA -0.323 57.694 58.000 0.028 0.000 1.160 246 F CB 1.354 40.353 39.000 -0.002 0.000 1.186 246 F HN 0.612 nan 8.300 nan 0.000 0.526 247 S N 2.842 118.657 115.700 0.192 0.000 2.474 247 S HA -0.195 4.293 4.470 0.029 0.000 0.235 247 S C 0.730 175.305 174.600 -0.042 0.000 0.997 247 S CA 0.172 58.431 58.200 0.098 0.000 0.949 247 S CB -0.523 62.829 63.200 0.254 0.000 0.766 247 S HN 0.585 nan 8.310 nan 0.000 0.517 255 T N 2.028 116.574 114.554 -0.013 0.000 2.817 255 T HA 0.308 4.676 4.350 0.029 0.000 0.295 255 T C 0.939 175.608 174.700 -0.052 0.000 0.958 255 T CA 0.966 63.047 62.100 -0.031 0.000 1.157 255 T CB 0.647 69.498 68.868 -0.028 0.000 0.898 255 T HN 1.234 nan 8.240 nan 0.000 0.536 256 S N 3.278 118.909 115.700 -0.115 0.000 3.074 256 S HA -0.050 4.437 4.470 0.029 0.000 0.359 256 S C -0.304 174.083 174.600 -0.354 0.000 1.207 256 S CA -0.175 57.873 58.200 -0.253 0.000 1.061 256 S CB -0.672 62.358 63.200 -0.284 0.000 0.769 256 S HN 0.512 nan 8.310 nan 0.000 0.512 257 F N 6.382 126.057 119.950 -0.458 0.000 2.404 257 F HA 0.554 5.094 4.527 0.021 0.000 0.354 257 F C -0.191 175.361 175.800 -0.413 0.000 1.122 257 F CA -0.513 57.291 58.000 -0.327 0.000 1.080 257 F CB 0.722 39.624 39.000 -0.164 0.000 1.131 257 F HN 0.627 nan 8.300 nan 0.000 0.471 258 Y N 3.020 123.294 120.300 -0.043 0.000 2.686 258 Y HA 0.309 4.866 4.550 0.011 0.000 0.330 258 Y C 0.660 176.591 175.900 0.053 0.000 1.082 258 Y CA -1.059 57.059 58.100 0.031 0.000 1.158 258 Y CB 1.346 39.773 38.460 -0.054 0.000 1.333 258 Y HN 0.223 nan 8.280 nan 0.000 0.519 259 V N 0.809 120.898 119.914 0.291 0.000 2.759 259 V HA -0.233 3.905 4.120 0.029 0.000 0.256 259 V C 1.339 177.469 176.094 0.060 0.000 1.080 259 V CA 1.912 64.338 62.300 0.210 0.000 1.101 259 V CB -0.281 31.695 31.823 0.255 0.000 0.698 259 V HN 0.829 nan 8.190 nan 0.000 0.477 260 Q N -0.028 119.782 119.800 0.016 0.000 2.170 260 Q HA -0.182 4.176 4.340 0.029 0.000 0.203 260 Q C 1.833 177.750 176.000 -0.137 0.000 0.976 260 Q CA 2.080 57.836 55.803 -0.078 0.000 0.858 260 Q CB -0.239 28.464 28.738 -0.057 0.000 0.907 260 Q HN 0.656 nan 8.270 nan 0.000 0.433 261 D N -0.098 120.183 120.400 -0.199 0.000 2.194 261 D HA -0.099 4.559 4.640 0.029 0.000 0.204 261 D C 1.464 177.715 176.300 -0.081 0.000 0.964 261 D CA 0.577 54.388 54.000 -0.316 0.000 0.846 261 D CB 0.034 40.253 40.800 -0.968 0.000 0.962 261 D HN 0.242 nan 8.370 nan 0.000 0.490 262 E N 0.601 120.837 120.200 0.060 0.000 2.152 262 E HA -0.079 4.289 4.350 0.029 0.000 0.192 262 E C 2.242 178.770 176.600 -0.119 0.000 0.983 262 E CA 0.239 56.709 56.400 0.117 0.000 0.818 262 E CB 0.152 29.970 29.700 0.198 0.000 0.758 262 E HN 0.284 nan 8.360 nan 0.000 0.467 263 I N 0.085 120.469 120.570 -0.310 0.000 2.179 263 I HA -0.272 3.916 4.170 0.029 0.000 0.242 263 I C 2.324 178.272 176.117 -0.282 0.000 1.088 263 I CA 1.212 62.190 61.300 -0.537 0.000 1.357 263 I CB -1.340 36.191 38.000 -0.782 0.000 1.051 263 I HN 0.117 nan 8.210 nan 0.000 0.409 264 Y N 1.627 121.772 120.300 -0.258 0.000 2.373 264 Y HA -0.129 4.438 4.550 0.029 0.000 0.293 264 Y C 2.623 178.471 175.900 -0.086 0.000 1.129 264 Y CA 1.466 59.468 58.100 -0.162 0.000 1.226 264 Y CB -0.086 38.283 38.460 -0.152 0.000 1.000 264 Y HN 0.044 nan 8.280 nan 0.000 0.549 265 K N 0.251 120.659 120.400 0.014 0.000 2.217 265 K HA -0.024 4.314 4.320 0.029 0.000 0.202 265 K C 0.350 176.928 176.600 -0.036 0.000 1.051 265 K CA 0.833 57.132 56.287 0.020 0.000 0.952 265 K CB 0.097 32.675 32.500 0.129 0.000 0.736 265 K HN 0.182 nan 8.250 nan 0.000 0.453 266 R N 0.444 120.913 120.500 -0.050 0.000 3.463 266 R HA 0.164 4.521 4.340 0.029 0.000 0.303 266 R C 0.542 176.835 176.300 -0.012 0.000 1.370 266 R CA -0.205 55.889 56.100 -0.009 0.000 1.524 266 R CB 0.699 31.027 30.300 0.048 0.000 1.389 266 R HN 0.006 nan 8.270 nan 0.000 0.640 267 K N 0.238 120.580 120.400 -0.097 0.000 2.009 267 K HA -0.119 4.218 4.320 0.029 0.000 0.210 267 K C 1.332 177.941 176.600 0.017 0.000 1.049 267 K CA 1.933 58.157 56.287 -0.104 0.000 0.929 267 K CB 0.174 32.527 32.500 -0.244 0.000 0.714 267 K HN 0.220 nan 8.250 nan 0.000 0.440 268 T N 0.932 115.492 114.554 0.010 0.000 2.821 268 T HA -0.098 4.269 4.350 0.029 0.000 0.267 268 T C 1.552 176.306 174.700 0.089 0.000 1.046 268 T CA 1.364 63.488 62.100 0.039 0.000 1.139 268 T CB -0.152 68.727 68.868 0.019 0.000 0.871 268 T HN 0.249 nan 8.240 nan 0.000 0.454 269 E N 0.544 120.812 120.200 0.114 0.000 2.150 269 E HA 0.040 4.407 4.350 0.029 0.000 0.193 269 E C 1.598 178.335 176.600 0.228 0.000 0.985 269 E CA 0.512 57.004 56.400 0.155 0.000 0.814 269 E CB -0.335 29.459 29.700 0.156 0.000 0.752 269 E HN 0.453 nan 8.360 nan 0.000 0.466 270 F N 0.458 120.461 119.950 0.088 0.000 2.163 270 F HA -0.028 4.517 4.527 0.030 0.000 0.297 270 F C 1.632 177.517 175.800 0.142 0.000 1.094 270 F CA 1.061 59.132 58.000 0.118 0.000 1.290 270 F CB 0.030 39.047 39.000 0.029 0.000 1.017 270 F HN -0.054 nan 8.300 nan 0.000 0.483 271 L N -0.155 121.172 121.223 0.174 0.000 2.141 271 L HA -0.204 4.153 4.340 0.029 0.000 0.209 271 L C 2.036 178.963 176.870 0.095 0.000 1.094 271 L CA 1.019 55.913 54.840 0.090 0.000 0.763 271 L CB -0.819 41.285 42.059 0.074 0.000 0.908 271 L HN 0.092 nan 8.230 nan 0.000 0.437 272 N N 0.122 118.883 118.700 0.102 0.000 2.104 272 N HA -0.159 4.599 4.740 0.029 0.000 0.190 272 N C 1.852 177.477 175.510 0.192 0.000 1.024 272 N CA 1.256 54.372 53.050 0.111 0.000 0.853 272 N CB -0.252 38.308 38.487 0.122 0.000 1.008 272 N HN 0.217 nan 8.380 nan 0.000 0.424 273 L N -1.285 120.051 121.223 0.189 0.000 2.072 273 L HA -0.068 4.289 4.340 0.029 0.000 0.205 273 L C 1.937 178.891 176.870 0.140 0.000 1.079 273 L CA 0.781 55.748 54.840 0.212 0.000 0.752 273 L CB -0.395 41.686 42.059 0.038 0.000 0.906 273 L HN 0.097 nan 8.230 nan 0.000 0.436 274 F N 0.784 120.673 119.950 -0.100 0.000 2.134 274 F HA -0.216 4.328 4.527 0.028 0.000 0.299 274 F C 2.409 178.171 175.800 -0.063 0.000 1.097 274 F CA 1.670 59.594 58.000 -0.126 0.000 1.264 274 F CB -0.003 38.884 39.000 -0.189 0.000 1.001 274 F HN 0.141 nan 8.300 nan 0.000 0.479 275 N N -0.697 118.098 118.700 0.158 0.000 2.436 275 N HA -0.032 4.725 4.740 0.029 0.000 0.178 275 N C 1.061 176.541 175.510 -0.051 0.000 1.026 275 N CA 0.654 53.745 53.050 0.068 0.000 0.880 275 N CB -0.399 38.137 38.487 0.081 0.000 1.061 275 N HN 0.296 nan 8.380 nan 0.000 0.434 276 N N 0.169 118.800 118.700 -0.115 0.000 2.463 276 N HA 0.001 4.758 4.740 0.029 0.000 0.181 276 N C 0.285 175.475 175.510 -0.534 0.000 1.078 276 N CA 0.546 53.398 53.050 -0.330 0.000 0.902 276 N CB 0.202 38.427 38.487 -0.437 0.000 0.970 276 N HN 0.383 nan 8.380 nan 0.000 0.451 277 Y N 0.138 120.380 120.300 -0.096 0.000 2.527 277 Y HA 0.283 4.851 4.550 0.030 0.000 0.247 277 Y C -0.033 175.766 175.900 -0.168 0.000 1.138 277 Y CA -0.517 57.509 58.100 -0.123 0.000 1.228 277 Y CB 0.583 38.969 38.460 -0.123 0.000 1.252 277 Y HN -0.258 nan 8.280 nan 0.000 0.531 278 K N 0.471 120.824 120.400 -0.078 0.000 3.419 278 K HA -0.216 4.122 4.320 0.029 0.000 0.272 278 K C -0.537 175.901 176.600 -0.270 0.000 0.973 278 K CA 0.163 56.346 56.287 -0.174 0.000 0.749 278 K CB -1.783 30.635 32.500 -0.137 0.000 1.403 278 K HN 0.302 nan 8.250 nan 0.000 0.456 279 C N 1.471 120.553 119.300 -0.363 0.000 2.657 279 C HA 0.094 4.572 4.460 0.029 0.000 0.404 279 C C 0.985 175.689 174.990 -0.477 0.000 1.291 279 C CA -0.416 58.356 59.018 -0.410 0.000 2.218 279 C CB 0.276 27.803 27.740 -0.355 0.000 2.687 279 C HN 0.333 nan 8.230 nan 0.000 0.634 280 E N 2.325 122.346 120.200 -0.299 0.000 2.109 280 E HA 0.320 4.688 4.350 0.029 0.000 0.278 280 E C -0.703 175.996 176.600 0.166 0.000 0.954 280 E CA -0.385 55.980 56.400 -0.059 0.000 0.779 280 E CB 1.558 31.359 29.700 0.169 0.000 1.093 280 E HN 0.448 nan 8.360 nan 0.000 0.401 281 L N 4.218 125.499 121.223 0.096 0.000 2.312 281 L HA 0.315 4.673 4.340 0.029 0.000 0.281 281 L C -1.407 175.648 176.870 0.309 0.000 1.070 281 L CA -0.352 54.676 54.840 0.313 0.000 0.805 281 L CB 0.352 42.679 42.059 0.447 0.000 1.174 281 L HN 0.320 nan 8.230 nan 0.000 0.434 282 Y N 5.370 126.002 120.300 0.553 0.000 2.373 282 Y HA 0.573 5.139 4.550 0.028 0.000 0.336 282 Y C -0.457 175.905 175.900 0.770 0.000 0.979 282 Y CA -0.880 57.636 58.100 0.693 0.000 1.080 282 Y CB 1.732 40.644 38.460 0.753 0.000 1.190 282 Y HN 0.281 nan 8.280 nan 0.000 0.446 283 I N 3.302 124.414 120.570 0.904 0.000 2.389 283 I HA 0.349 4.537 4.170 0.029 0.000 0.288 283 I C -0.714 175.713 176.117 0.516 0.000 0.999 283 I CA -0.682 60.999 61.300 0.634 0.000 1.129 283 I CB 1.230 39.467 38.000 0.395 0.000 1.288 283 I HN 0.649 nan 8.210 nan 0.000 0.444 284 C N 5.341 124.883 119.300 0.403 0.000 2.505 284 C HA 0.851 5.328 4.460 0.029 0.000 0.342 284 C C 0.532 175.524 174.990 0.004 0.000 1.121 284 C CA 0.872 59.917 59.018 0.045 0.000 1.306 284 C CB 0.187 27.839 27.740 -0.147 0.000 1.897 284 C HN 1.143 nan 8.230 nan 0.000 0.446 285 G N 4.478 113.152 108.800 -0.210 0.000 2.013 285 G HA2 0.072 4.049 3.960 0.029 0.000 0.076 285 G HA3 0.072 4.049 3.960 0.029 0.000 0.076 285 G C -0.705 173.942 174.900 -0.422 0.000 1.053 285 G CA -0.525 44.337 45.100 -0.396 0.000 1.230 285 G HN 0.816 nan 8.290 nan 0.000 0.431 286 H N 1.662 120.626 119.070 -0.177 0.000 2.732 286 H HA 0.291 4.845 4.556 -0.004 0.000 0.351 286 H C 1.303 176.582 175.328 -0.081 0.000 1.090 286 H CA 0.646 56.614 56.048 -0.133 0.000 1.431 286 H CB 1.688 31.382 29.762 -0.114 0.000 1.447 286 H HN 0.373 nan 8.280 nan 0.000 0.582 287 K N 1.197 121.631 120.400 0.058 0.000 2.152 287 K HA -0.098 4.239 4.320 0.029 0.000 0.206 287 K C 1.875 178.511 176.600 0.061 0.000 1.048 287 K CA 1.148 57.450 56.287 0.025 0.000 0.933 287 K CB 0.139 32.660 32.500 0.035 0.000 0.721 287 K HN 0.385 nan 8.250 nan 0.000 0.447 288 S N 0.636 116.431 115.700 0.158 0.000 2.507 288 S HA -0.029 4.459 4.470 0.029 0.000 0.235 288 S C 1.648 176.344 174.600 0.161 0.000 0.988 288 S CA 0.751 59.094 58.200 0.238 0.000 0.944 288 S CB -0.415 62.837 63.200 0.087 0.000 0.762 288 S HN 0.237 nan 8.310 nan 0.000 0.526 289 I N 1.139 121.769 120.570 0.100 0.000 2.353 289 I HA -0.084 4.103 4.170 0.029 0.000 0.248 289 I C 2.675 178.836 176.117 0.073 0.000 1.119 289 I CA 0.872 62.225 61.300 0.087 0.000 1.417 289 I CB -0.340 37.733 38.000 0.121 0.000 1.078 289 I HN 0.172 nan 8.210 nan 0.000 0.421 290 R N 0.674 121.189 120.500 0.024 0.000 2.105 290 R HA -0.202 4.156 4.340 0.029 0.000 0.239 290 R C 2.436 178.709 176.300 -0.045 0.000 1.135 290 R CA 1.858 57.935 56.100 -0.038 0.000 0.967 290 R CB -0.298 29.917 30.300 -0.141 0.000 0.861 290 R HN 0.286 nan 8.270 nan 0.000 0.442 291 Y N 0.739 121.047 120.300 0.013 0.000 2.145 291 Y HA -0.163 4.403 4.550 0.025 0.000 0.286 291 Y C 1.886 177.774 175.900 -0.020 0.000 1.145 291 Y CA 1.375 59.471 58.100 -0.005 0.000 1.148 291 Y CB 0.069 38.518 38.460 -0.018 0.000 0.981 291 Y HN -0.087 nan 8.280 nan 0.000 0.507 292 K N -0.508 119.974 120.400 0.137 0.000 2.446 292 K HA 0.217 4.555 4.320 0.029 0.000 0.203 292 K C 0.956 177.554 176.600 -0.004 0.000 1.027 292 K CA 0.278 56.584 56.287 0.033 0.000 1.166 292 K CB 0.594 33.079 32.500 -0.025 0.000 0.869 292 K HN 0.247 nan 8.250 nan 0.000 0.504 293 V N 0.194 120.119 119.914 0.018 0.000 2.911 293 V HA -0.025 4.112 4.120 0.029 0.000 0.237 293 V C 1.741 177.852 176.094 0.028 0.000 1.156 293 V CA 0.485 62.789 62.300 0.006 0.000 1.180 293 V CB 0.011 31.866 31.823 0.052 0.000 0.932 293 V HN 0.123 nan 8.190 nan 0.000 0.483 294 M N -0.059 119.561 119.600 0.033 0.000 2.319 294 M HA -0.059 4.439 4.480 0.029 0.000 0.265 294 M C 1.801 178.105 176.300 0.006 0.000 1.068 294 M CA 1.365 56.674 55.300 0.015 0.000 1.118 294 M CB -1.146 31.467 32.600 0.022 0.000 1.395 294 M HN 0.350 nan 8.290 nan 0.000 0.435 295 D N 0.471 120.884 120.400 0.021 0.000 2.194 295 D HA -0.074 4.584 4.640 0.029 0.000 0.204 295 D C 1.844 178.159 176.300 0.024 0.000 0.964 295 D CA 0.776 54.789 54.000 0.023 0.000 0.846 295 D CB 0.516 41.335 40.800 0.031 0.000 0.962 295 D HN 0.158 nan 8.370 nan 0.000 0.490 296 I N 1.111 121.699 120.570 0.031 0.000 2.439 296 I HA -0.142 4.046 4.170 0.029 0.000 0.251 296 I C 2.533 178.659 176.117 0.015 0.000 1.139 296 I CA 0.532 61.860 61.300 0.047 0.000 1.438 296 I CB -0.968 37.072 38.000 0.067 0.000 1.085 296 I HN 0.092 nan 8.210 nan 0.000 0.427 297 L N 0.492 121.703 121.223 -0.019 0.000 2.072 297 L HA -0.113 4.244 4.340 0.029 0.000 0.205 297 L C 1.581 178.396 176.870 -0.092 0.000 1.079 297 L CA 1.229 56.003 54.840 -0.110 0.000 0.752 297 L CB -0.599 41.297 42.059 -0.270 0.000 0.906 297 L HN 0.222 nan 8.230 nan 0.000 0.436 309 K N 1.048 121.435 120.400 -0.022 0.000 2.437 309 K HA 0.203 4.541 4.320 0.029 0.000 0.198 309 K C 1.289 177.797 176.600 -0.154 0.000 1.024 309 K CA 0.035 56.278 56.287 -0.074 0.000 1.148 309 K CB 0.068 32.539 32.500 -0.048 0.000 0.860 309 K HN 0.340 nan 8.250 nan 0.000 0.515 310 R N -0.192 120.227 120.500 -0.135 0.000 2.334 310 R HA 0.124 4.481 4.340 0.029 0.000 0.216 310 R C -0.143 176.003 176.300 -0.258 0.000 0.905 310 R CA -0.041 55.950 56.100 -0.181 0.000 1.064 310 R CB 0.783 30.963 30.300 -0.199 0.000 1.046 310 R HN -0.089 nan 8.270 nan 0.000 0.508 311 V N 2.405 122.178 119.914 -0.235 0.000 2.407 311 V HA 0.179 4.317 4.120 0.029 0.000 0.278 311 V C -0.030 175.845 176.094 -0.365 0.000 1.037 311 V CA -0.492 61.734 62.300 -0.123 0.000 0.900 311 V CB 1.243 33.126 31.823 0.099 0.000 0.983 311 V HN 0.225 nan 8.190 nan 0.000 0.459 312 H N 3.203 122.264 119.070 -0.015 0.000 2.529 312 H HA 0.625 5.198 4.556 0.028 0.000 0.348 312 H C -1.144 174.461 175.328 0.462 0.000 1.079 312 H CA -0.520 55.592 56.048 0.106 0.000 1.198 312 H CB 2.390 32.001 29.762 -0.252 0.000 1.521 312 H HN 0.409 nan 8.280 nan 0.000 0.514 313 V N 2.880 123.122 119.914 0.547 0.000 2.483 313 V HA 0.215 4.353 4.120 0.029 0.000 0.297 313 V C -0.049 176.191 176.094 0.243 0.000 1.027 313 V CA -0.610 61.924 62.300 0.390 0.000 0.855 313 V CB 2.217 34.163 31.823 0.205 0.000 0.995 313 V HN 0.772 nan 8.190 nan 0.000 0.424 314 E N 3.547 123.705 120.200 -0.069 0.000 2.502 314 E HA 0.570 4.937 4.350 0.029 0.000 0.261 314 E C -1.251 175.260 176.600 -0.148 0.000 0.974 314 E CA -0.302 55.967 56.400 -0.218 0.000 0.795 314 E CB 1.954 31.293 29.700 -0.602 0.000 1.385 314 E HN 0.668 nan 8.360 nan 0.000 0.400 315 V N 1.107 121.009 119.914 -0.019 0.000 2.864 315 V HA 0.836 4.974 4.120 0.029 0.000 0.314 315 V C -0.872 175.256 176.094 0.056 0.000 1.073 315 V CA -0.608 61.656 62.300 -0.061 0.000 0.956 315 V CB 1.009 32.790 31.823 -0.071 0.000 1.023 315 V HN 0.597 nan 8.190 nan 0.000 0.435 316 Y N 0.000 120.240 120.300 -0.100 0.000 2.660 316 Y HA 0.000 4.564 4.550 0.024 0.000 0.201 316 Y CA 0.000 58.038 58.100 -0.104 0.000 1.940 316 Y CB 0.000 38.388 38.460 -0.119 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758