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 3ek9_1_A DATA FIRST_RESID 21 DATA SEQUENCE SDFSPPEGLE ELLSAPPPDL VAQRHHGWNP KDCSENIDVK EGGLCFERRP DATA SEQUENCE VAQSTDGVRG KRGYSRGLHA WEISWPLEQR GTHAVVGVAT ALAPLQADHY DATA SEQUENCE AALLGSNSES WGWDIGRGKL YHQSKXXXAP QYPAXXXGEQ LVVPERLLVV DATA SEQUENCE LDMEEGTLGY SIGGTYLGPA FRGLKGRTLY PSVSAVWGQC QVRIRYMGE 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.656 174.600 0.094 0.000 1.055 21 S CA 0.000 58.270 58.200 0.117 0.000 1.107 21 S CB 0.000 63.283 63.200 0.138 0.000 0.593 22 D N 0.192 120.671 120.400 0.131 0.000 2.392 22 D HA 0.300 4.928 4.640 -0.020 0.000 0.206 22 D C -0.116 176.223 176.300 0.065 0.000 1.046 22 D CA 0.228 54.279 54.000 0.084 0.000 0.865 22 D CB 0.226 41.068 40.800 0.070 0.000 0.969 22 D HN 0.329 nan 8.370 nan 0.000 0.509 23 F N 1.378 121.348 119.950 0.033 0.000 2.470 23 F HA 0.376 4.886 4.527 -0.029 0.000 0.329 23 F C 0.586 176.489 175.800 0.172 0.000 1.072 23 F CA -0.971 57.075 58.000 0.077 0.000 0.989 23 F CB 2.015 41.027 39.000 0.021 0.000 1.193 23 F HN -0.308 nan 8.300 nan 0.000 0.481 24 S N 4.791 120.635 115.700 0.241 0.000 2.455 24 S HA 0.243 4.701 4.470 -0.020 0.000 0.278 24 S C -2.371 172.328 174.600 0.166 0.000 1.216 24 S CA -1.013 57.277 58.200 0.150 0.000 1.055 24 S CB -0.078 63.156 63.200 0.057 0.000 0.939 24 S HN 0.262 nan 8.310 nan 0.000 0.494 25 P HA 0.338 nan 4.420 nan 0.000 0.276 25 P C -2.769 174.330 177.300 -0.336 0.000 1.244 25 P CA -1.774 60.995 63.100 -0.551 0.000 0.801 25 P CB -0.503 30.876 31.700 -0.534 0.000 1.006 26 P HA 0.047 nan 4.420 nan 0.000 0.268 26 P C 0.109 177.307 177.300 -0.171 0.000 1.208 26 P CA 0.359 63.337 63.100 -0.203 0.000 0.777 26 P CB 0.184 31.765 31.700 -0.199 0.000 0.875 27 E N 1.055 121.186 120.200 -0.114 0.000 2.465 27 E HA 0.186 4.525 4.350 -0.020 0.000 0.260 27 E C 1.542 178.076 176.600 -0.111 0.000 0.980 27 E CA 1.367 57.709 56.400 -0.097 0.000 0.927 27 E CB -0.359 29.299 29.700 -0.070 0.000 0.934 27 E HN 0.778 nan 8.360 nan 0.000 0.459 28 G N 2.672 111.408 108.800 -0.107 0.000 2.176 28 G HA2 -0.324 3.624 3.960 -0.020 0.000 0.253 28 G HA3 -0.324 3.624 3.960 -0.020 0.000 0.253 28 G C 0.770 175.590 174.900 -0.134 0.000 0.979 28 G CA 0.416 45.451 45.100 -0.109 0.000 0.641 28 G HN 0.498 nan 8.290 nan 0.000 0.530 29 L N 0.835 121.962 121.223 -0.159 0.000 2.027 29 L HA 0.214 4.543 4.340 -0.020 0.000 0.206 29 L C 2.532 179.314 176.870 -0.146 0.000 1.074 29 L CA 3.086 57.816 54.840 -0.183 0.000 0.745 29 L CB -0.493 41.417 42.059 -0.250 0.000 0.898 29 L HN 0.323 nan 8.230 nan 0.000 0.433 30 E N -0.140 119.987 120.200 -0.123 0.000 2.118 30 E HA -0.208 4.130 4.350 -0.020 0.000 0.195 30 E C 2.030 178.583 176.600 -0.080 0.000 0.992 30 E CA 1.483 57.830 56.400 -0.090 0.000 0.804 30 E CB -0.286 29.371 29.700 -0.072 0.000 0.741 30 E HN 0.566 nan 8.360 nan 0.000 0.458 31 E N 0.584 120.734 120.200 -0.084 0.000 2.028 31 E HA -0.146 4.192 4.350 -0.020 0.000 0.191 31 E C 2.340 178.891 176.600 -0.082 0.000 0.988 31 E CA 1.028 57.384 56.400 -0.073 0.000 0.799 31 E CB -0.639 29.019 29.700 -0.070 0.000 0.755 31 E HN 0.360 nan 8.360 nan 0.000 0.447 32 L N -0.469 120.690 121.223 -0.106 0.000 2.191 32 L HA -0.072 4.256 4.340 -0.020 0.000 0.212 32 L C 2.146 178.947 176.870 -0.114 0.000 1.103 32 L CA 1.566 56.334 54.840 -0.120 0.000 0.769 32 L CB -0.884 41.077 42.059 -0.163 0.000 0.908 32 L HN -0.023 nan 8.230 nan 0.000 0.438 33 L N -0.829 120.331 121.223 -0.105 0.000 2.341 33 L HA 0.032 4.360 4.340 -0.020 0.000 0.214 33 L C 2.288 179.122 176.870 -0.060 0.000 1.115 33 L CA 0.681 55.468 54.840 -0.087 0.000 0.820 33 L CB -0.367 41.643 42.059 -0.082 0.000 0.944 33 L HN 0.314 nan 8.230 nan 0.000 0.452 34 S N 0.070 115.736 115.700 -0.056 0.000 2.388 34 S HA 0.132 4.591 4.470 -0.020 0.000 0.223 34 S C 1.234 175.812 174.600 -0.036 0.000 1.034 34 S CA 0.313 58.489 58.200 -0.040 0.000 0.963 34 S CB -0.121 63.057 63.200 -0.038 0.000 0.827 34 S HN 0.371 nan 8.310 nan 0.000 0.481 35 A N 2.912 125.706 122.820 -0.043 0.000 2.577 35 A HA 0.256 4.564 4.320 -0.020 0.000 0.233 35 A C -2.360 175.207 177.584 -0.030 0.000 1.076 35 A CA -0.709 51.306 52.037 -0.037 0.000 0.767 35 A CB -0.803 18.170 19.000 -0.045 0.000 1.017 35 A HN 0.153 nan 8.150 nan 0.000 0.511 36 P HA 0.125 nan 4.420 nan 0.000 0.262 36 P C -2.178 175.114 177.300 -0.013 0.000 1.182 36 P CA -0.322 62.772 63.100 -0.011 0.000 0.761 36 P CB -0.147 31.550 31.700 -0.005 0.000 0.795 37 P HA 0.220 nan 4.420 nan 0.000 0.272 37 P C -2.478 174.830 177.300 0.014 0.000 1.223 37 P CA -1.377 61.718 63.100 -0.009 0.000 0.784 37 P CB -0.632 31.069 31.700 0.002 0.000 0.923 38 P HA 0.026 nan 4.420 nan 0.000 0.267 38 P C -0.155 177.192 177.300 0.079 0.000 1.200 38 P CA 0.283 63.428 63.100 0.074 0.000 0.772 38 P CB 0.132 31.917 31.700 0.141 0.000 0.855 39 D N 1.500 121.946 120.400 0.077 0.000 2.398 39 D HA -0.004 4.624 4.640 -0.020 0.000 0.247 39 D C 1.112 177.459 176.300 0.078 0.000 1.227 39 D CA -0.458 53.580 54.000 0.064 0.000 0.980 39 D CB 0.065 40.893 40.800 0.047 0.000 1.106 39 D HN 0.083 nan 8.370 nan 0.000 0.493 40 L N 0.622 121.882 121.223 0.062 0.000 2.081 40 L HA -0.195 4.133 4.340 -0.020 0.000 0.212 40 L C 2.142 179.056 176.870 0.075 0.000 1.080 40 L CA 1.513 56.392 54.840 0.065 0.000 0.754 40 L CB -0.281 41.807 42.059 0.049 0.000 0.893 40 L HN 0.492 nan 8.230 nan 0.000 0.433 41 V N -0.792 119.161 119.914 0.065 0.000 2.307 41 V HA -0.262 3.846 4.120 -0.020 0.000 0.245 41 V C 2.696 178.852 176.094 0.104 0.000 1.045 41 V CA 1.536 63.873 62.300 0.061 0.000 1.024 41 V CB -1.503 30.334 31.823 0.023 0.000 0.651 41 V HN 0.550 nan 8.190 nan 0.000 0.449 42 A N -0.463 122.434 122.820 0.129 0.000 1.908 42 A HA -0.290 4.018 4.320 -0.020 0.000 0.218 42 A C 2.224 180.008 177.584 0.333 0.000 1.181 42 A CA 2.047 54.229 52.037 0.241 0.000 0.627 42 A CB -0.496 18.653 19.000 0.249 0.000 0.818 42 A HN 0.641 nan 8.150 nan 0.000 0.445 43 Q N -0.888 119.054 119.800 0.236 0.000 2.119 43 Q HA -0.100 4.228 4.340 -0.020 0.000 0.201 43 Q C 2.359 178.438 176.000 0.131 0.000 0.972 43 Q CA 1.168 57.099 55.803 0.213 0.000 0.847 43 Q CB -0.141 28.688 28.738 0.152 0.000 0.903 43 Q HN 0.605 nan 8.270 nan 0.000 0.433 44 R N -0.331 120.232 120.500 0.106 0.000 2.075 44 R HA -0.143 4.185 4.340 -0.020 0.000 0.232 44 R C 2.111 178.436 176.300 0.041 0.000 1.126 44 R CA 1.383 57.520 56.100 0.062 0.000 0.963 44 R CB -0.428 29.910 30.300 0.064 0.000 0.858 44 R HN 0.342 nan 8.270 nan 0.000 0.435 45 H N 0.155 119.200 119.070 -0.043 0.000 2.422 45 H HA -0.111 4.433 4.556 -0.019 0.000 0.298 45 H C 1.249 176.402 175.328 -0.291 0.000 1.098 45 H CA 1.585 57.541 56.048 -0.153 0.000 1.315 45 H CB 0.044 29.708 29.762 -0.163 0.000 1.382 45 H HN 0.242 nan 8.280 nan 0.000 0.523 46 H N -0.758 118.195 119.070 -0.194 0.000 2.549 46 H HA 0.225 4.770 4.556 -0.019 0.000 0.279 46 H C 1.170 176.306 175.328 -0.321 0.000 1.018 46 H CA 0.387 56.220 56.048 -0.358 0.000 1.175 46 H CB 0.150 29.572 29.762 -0.568 0.000 1.485 46 H HN 0.420 nan 8.280 nan 0.000 0.543 47 G N -0.252 108.458 108.800 -0.151 0.000 2.485 47 G HA2 0.093 4.041 3.960 -0.020 0.000 0.260 47 G HA3 0.093 4.041 3.960 -0.020 0.000 0.260 47 G C -0.443 174.334 174.900 -0.205 0.000 1.459 47 G CA -0.730 44.225 45.100 -0.242 0.000 1.060 47 G HN 0.220 nan 8.290 nan 0.000 0.546 48 W N -0.184 121.124 121.300 0.014 0.000 2.190 48 W HA 0.252 4.898 4.660 -0.022 0.000 0.330 48 W C 0.577 177.073 176.519 -0.038 0.000 1.299 48 W CA -0.709 56.639 57.345 0.006 0.000 1.215 48 W CB 0.560 30.075 29.460 0.091 0.000 1.147 48 W HN 0.271 nan 8.180 nan 0.000 0.563 49 N N 4.342 123.163 118.700 0.202 0.000 2.426 49 N HA 0.206 4.934 4.740 -0.020 0.000 0.257 49 N C -1.500 174.025 175.510 0.025 0.000 1.002 49 N CA -2.283 50.800 53.050 0.056 0.000 0.942 49 N CB 1.425 39.905 38.487 -0.012 0.000 1.112 49 N HN 0.091 nan 8.380 nan 0.000 0.499 50 P HA -0.004 nan 4.420 nan 0.000 0.239 50 P C -0.015 177.263 177.300 -0.036 0.000 1.184 50 P CA 0.981 64.079 63.100 -0.003 0.000 0.760 50 P CB 0.418 32.124 31.700 0.010 0.000 0.884 51 K N -1.073 119.300 120.400 -0.045 0.000 2.438 51 K HA 0.114 4.423 4.320 -0.020 0.000 0.206 51 K C 0.029 176.581 176.600 -0.081 0.000 1.081 51 K CA -0.007 56.245 56.287 -0.059 0.000 1.053 51 K CB 0.663 33.133 32.500 -0.050 0.000 0.908 51 K HN -0.127 nan 8.250 nan 0.000 0.556 52 D N 1.862 122.207 120.400 -0.091 0.000 2.607 52 D HA 0.141 4.769 4.640 -0.020 0.000 0.318 52 D C -1.258 174.961 176.300 -0.136 0.000 1.212 52 D CA -0.318 53.608 54.000 -0.124 0.000 0.861 52 D CB 0.163 40.870 40.800 -0.156 0.000 1.064 52 D HN 0.242 nan 8.370 nan 0.000 0.500 53 C N -0.265 118.949 119.300 -0.144 0.000 3.312 53 C HA 0.724 5.172 4.460 -0.020 0.000 0.332 53 C C 0.190 175.072 174.990 -0.180 0.000 1.340 53 C CA -1.044 57.858 59.018 -0.194 0.000 1.265 53 C CB 0.963 28.555 27.740 -0.247 0.000 1.563 53 C HN 0.262 nan 8.230 nan 0.000 0.471 54 S N 0.635 116.208 115.700 -0.211 0.000 2.558 54 S HA 0.063 4.522 4.470 -0.020 0.000 0.293 54 S C 1.351 175.862 174.600 -0.150 0.000 1.292 54 S CA 0.979 59.074 58.200 -0.175 0.000 1.063 54 S CB 0.278 63.361 63.200 -0.194 0.000 0.831 54 S HN 1.066 nan 8.310 nan 0.000 0.499 55 E N 3.371 123.500 120.200 -0.117 0.000 2.448 55 E HA -0.221 4.118 4.350 -0.020 0.000 0.203 55 E C 0.636 177.178 176.600 -0.097 0.000 1.046 55 E CA 1.160 57.502 56.400 -0.097 0.000 0.871 55 E CB -0.273 29.378 29.700 -0.081 0.000 0.790 55 E HN 0.620 nan 8.360 nan 0.000 0.545 56 N N 0.285 118.917 118.700 -0.113 0.000 2.280 56 N HA 0.204 4.932 4.740 -0.020 0.000 0.192 56 N C 0.015 175.459 175.510 -0.110 0.000 1.109 56 N CA 0.254 53.243 53.050 -0.103 0.000 0.855 56 N CB 0.723 39.150 38.487 -0.100 0.000 0.974 56 N HN 0.242 nan 8.380 nan 0.000 0.482 57 I N 1.092 121.574 120.570 -0.147 0.000 2.460 57 I HA 0.189 4.347 4.170 -0.020 0.000 0.298 57 I C -0.655 175.400 176.117 -0.103 0.000 0.989 57 I CA -0.690 60.512 61.300 -0.162 0.000 1.173 57 I CB 1.569 39.342 38.000 -0.379 0.000 1.338 57 I HN -0.257 nan 8.210 nan 0.000 0.456 58 D N 5.924 126.303 120.400 -0.034 0.000 2.391 58 D HA 0.295 4.923 4.640 -0.020 0.000 0.245 58 D C -0.518 175.813 176.300 0.051 0.000 1.069 58 D CA -0.296 53.701 54.000 -0.006 0.000 0.831 58 D CB 2.629 43.430 40.800 0.001 0.000 1.204 58 D HN 0.018 nan 8.370 nan 0.000 0.503 59 V N 3.504 123.451 119.914 0.055 0.000 2.498 59 V HA 0.192 4.300 4.120 -0.020 0.000 0.279 59 V C 0.540 176.700 176.094 0.109 0.000 1.048 59 V CA -0.173 62.205 62.300 0.130 0.000 0.967 59 V CB 0.909 32.815 31.823 0.138 0.000 0.988 59 V HN 0.344 nan 8.190 nan 0.000 0.473 60 K N 2.466 122.946 120.400 0.133 0.000 2.331 60 K HA 0.532 4.840 4.320 -0.020 0.000 0.238 60 K C 0.141 176.799 176.600 0.097 0.000 1.058 60 K CA -1.089 55.252 56.287 0.090 0.000 0.871 60 K CB 0.704 33.244 32.500 0.067 0.000 1.292 60 K HN 0.620 nan 8.250 nan 0.000 0.470 61 E N 0.368 120.610 120.200 0.069 0.000 2.269 61 E HA -0.229 4.110 4.350 -0.020 0.000 0.223 61 E C 0.230 176.869 176.600 0.065 0.000 1.244 61 E CA 0.475 56.913 56.400 0.063 0.000 0.713 61 E CB -2.020 27.720 29.700 0.067 0.000 1.178 61 E HN 0.970 nan 8.360 nan 0.000 0.370 62 G N -0.983 107.853 108.800 0.059 0.000 2.337 62 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.290 62 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.290 62 G C 0.943 175.878 174.900 0.059 0.000 1.003 62 G CA 1.190 46.322 45.100 0.053 0.000 0.825 62 G HN 1.516 nan 8.290 nan 0.000 0.509 63 G N -1.963 106.890 108.800 0.089 0.000 2.211 63 G HA2 -0.205 3.744 3.960 -0.020 0.000 0.201 63 G HA3 -0.205 3.744 3.960 -0.020 0.000 0.201 63 G C 1.035 175.983 174.900 0.080 0.000 0.997 63 G CA 0.525 45.686 45.100 0.102 0.000 0.652 63 G HN 1.013 nan 8.290 nan 0.000 0.500 64 L N -0.189 121.083 121.223 0.081 0.000 2.492 64 L HA 0.367 4.696 4.340 -0.020 0.000 0.223 64 L C 1.257 178.209 176.870 0.137 0.000 1.132 64 L CA 0.785 55.653 54.840 0.046 0.000 0.850 64 L CB 0.389 42.479 42.059 0.052 0.000 0.966 64 L HN 0.475 nan 8.230 nan 0.000 0.454 65 C N -0.097 119.367 119.300 0.274 0.000 2.985 65 C HA 0.615 5.063 4.460 -0.020 0.000 0.314 65 C C -1.221 173.988 174.990 0.364 0.000 1.215 65 C CA -1.084 58.103 59.018 0.282 0.000 1.414 65 C CB 1.563 29.367 27.740 0.106 0.000 1.842 65 C HN 0.243 nan 8.230 nan 0.000 0.477 66 F N 2.476 122.493 119.950 0.111 0.000 2.588 66 F HA 0.861 5.376 4.527 -0.021 0.000 0.310 66 F C -0.963 174.739 175.800 -0.164 0.000 1.082 66 F CA -0.987 56.945 58.000 -0.113 0.000 0.929 66 F CB 1.089 39.828 39.000 -0.435 0.000 1.254 66 F HN 0.635 nan 8.300 nan 0.000 0.455 67 E N 2.767 123.102 120.200 0.224 0.000 2.222 67 E HA 0.416 4.754 4.350 -0.020 0.000 0.267 67 E C -1.322 175.370 176.600 0.154 0.000 0.884 67 E CA -1.157 55.301 56.400 0.097 0.000 0.764 67 E CB 2.804 32.504 29.700 -0.001 0.000 1.169 67 E HN 0.681 nan 8.360 nan 0.000 0.413 68 R N 2.792 123.355 120.500 0.105 0.000 2.265 68 R HA 0.304 4.633 4.340 -0.020 0.000 0.319 68 R C -0.153 176.105 176.300 -0.071 0.000 1.006 68 R CA -0.431 55.674 56.100 0.010 0.000 0.880 68 R CB 0.813 31.136 30.300 0.037 0.000 1.077 68 R HN 0.497 nan 8.270 nan 0.000 0.454 69 R N 3.336 123.785 120.500 -0.085 0.000 2.738 69 R HA 0.158 4.486 4.340 -0.020 0.000 0.275 69 R C -1.972 174.234 176.300 -0.157 0.000 1.121 69 R CA -1.521 54.512 56.100 -0.112 0.000 1.207 69 R CB 0.319 30.569 30.300 -0.083 0.000 1.141 69 R HN 0.463 nan 8.270 nan 0.000 0.571 70 P HA 0.115 nan 4.420 nan 0.000 0.219 70 P C -1.030 176.211 177.300 -0.099 0.000 1.832 70 P CA 0.044 63.028 63.100 -0.194 0.000 1.014 70 P CB 0.324 31.912 31.700 -0.187 0.000 1.939 71 V N 1.694 121.564 119.914 -0.072 0.000 2.432 71 V HA 0.506 4.614 4.120 -0.020 0.000 0.275 71 V C 0.825 176.927 176.094 0.014 0.000 1.043 71 V CA -0.760 61.518 62.300 -0.037 0.000 0.925 71 V CB 1.028 32.819 31.823 -0.052 0.000 0.985 71 V HN 0.340 nan 8.190 nan 0.000 0.466 72 A N 4.009 126.845 122.820 0.028 0.000 2.322 72 A HA 0.503 4.811 4.320 -0.020 0.000 0.269 72 A C 0.519 178.069 177.584 -0.057 0.000 1.094 72 A CA -0.203 51.892 52.037 0.097 0.000 0.807 72 A CB 0.211 19.272 19.000 0.102 0.000 1.047 72 A HN 1.067 nan 8.150 nan 0.000 0.487 73 Q N -0.435 119.216 119.800 -0.248 0.000 2.448 73 Q HA -0.143 4.186 4.340 -0.020 0.000 0.356 73 Q C -0.384 175.270 176.000 -0.575 0.000 1.430 73 Q CA 1.005 56.328 55.803 -0.801 0.000 1.011 73 Q CB -1.118 27.411 28.738 -0.348 0.000 1.203 73 Q HN 1.444 nan 8.270 nan 0.000 0.351 74 S N 0.658 116.002 115.700 -0.592 0.000 2.556 74 S HA 0.593 5.052 4.470 -0.020 0.000 0.280 74 S C -0.999 173.484 174.600 -0.195 0.000 1.141 74 S CA -0.065 57.941 58.200 -0.324 0.000 0.883 74 S CB 2.396 65.487 63.200 -0.180 0.000 1.103 74 S HN 0.239 nan 8.310 nan 0.000 0.453 75 T N 3.627 118.055 114.554 -0.210 0.000 2.823 75 T HA 0.671 5.010 4.350 -0.020 0.000 0.279 75 T C -1.575 173.057 174.700 -0.113 0.000 0.998 75 T CA -0.513 61.525 62.100 -0.103 0.000 0.994 75 T CB 1.191 69.964 68.868 -0.158 0.000 0.960 75 T HN 0.657 nan 8.240 nan 0.000 0.448 76 D N 0.462 120.820 120.400 -0.070 0.000 2.879 76 D HA 0.636 5.264 4.640 -0.020 0.000 0.236 76 D C -0.065 176.133 176.300 -0.170 0.000 1.171 76 D CA -0.509 53.413 54.000 -0.130 0.000 0.868 76 D CB 1.885 42.601 40.800 -0.140 0.000 1.598 76 D HN 0.687 nan 8.370 nan 0.000 0.497 77 G N -0.281 108.384 108.800 -0.226 0.000 3.015 77 G HA2 0.737 4.685 3.960 -0.020 0.000 0.281 77 G HA3 0.737 4.685 3.960 -0.020 0.000 0.281 77 G C -1.509 173.145 174.900 -0.409 0.000 1.386 77 G CA -0.932 43.994 45.100 -0.290 0.000 0.959 77 G HN 0.566 nan 8.290 nan 0.000 0.522 78 V N -0.843 118.810 119.914 -0.434 0.000 3.077 78 V HA 0.752 4.861 4.120 -0.020 0.000 0.299 78 V C -1.288 174.705 176.094 -0.168 0.000 1.276 78 V CA -0.974 61.077 62.300 -0.415 0.000 0.993 78 V CB 2.137 33.483 31.823 -0.795 0.000 1.076 78 V HN 0.862 nan 8.190 nan 0.000 0.434 79 R N 3.066 123.539 120.500 -0.045 0.000 2.604 79 R HA 0.695 5.024 4.340 -0.020 0.000 0.287 79 R C 0.456 176.886 176.300 0.216 0.000 0.970 79 R CA -0.021 56.129 56.100 0.083 0.000 0.946 79 R CB 1.920 32.146 30.300 -0.122 0.000 1.127 79 R HN 1.049 nan 8.270 nan 0.000 0.473 80 G N 0.965 109.902 108.800 0.229 0.000 2.636 80 G HA2 -0.031 3.917 3.960 -0.020 0.000 0.246 80 G HA3 -0.031 3.917 3.960 -0.020 0.000 0.246 80 G C 0.257 175.158 174.900 0.002 0.000 1.216 80 G CA -0.299 44.829 45.100 0.046 0.000 0.854 80 G HN 0.598 nan 8.290 nan 0.000 0.572 81 K N -0.630 119.705 120.400 -0.109 0.000 2.148 81 K HA -0.020 4.289 4.320 -0.020 0.000 0.204 81 K C 1.103 177.591 176.600 -0.187 0.000 1.050 81 K CA 0.709 56.906 56.287 -0.151 0.000 0.942 81 K CB 0.108 32.455 32.500 -0.254 0.000 0.724 81 K HN 0.218 nan 8.250 nan 0.000 0.446 82 R N 0.236 120.538 120.500 -0.330 0.000 2.387 82 R HA 0.444 4.773 4.340 -0.020 0.000 0.314 82 R C -0.054 175.637 176.300 -1.014 0.000 0.958 82 R CA -0.681 55.112 56.100 -0.512 0.000 0.846 82 R CB 1.468 31.481 30.300 -0.478 0.000 1.147 82 R HN 0.325 nan 8.270 nan 0.000 0.447 83 G N 1.479 109.592 108.800 -1.144 0.000 2.343 83 G HA2 0.548 4.496 3.960 -0.020 0.000 0.319 83 G HA3 0.548 4.496 3.960 -0.020 0.000 0.319 83 G C -0.920 173.339 174.900 -1.068 0.000 1.126 83 G CA -0.467 43.539 45.100 -1.823 0.000 0.889 83 G HN 0.677 nan 8.290 nan 0.000 0.457 84 Y N 1.427 121.407 120.300 -0.533 0.000 2.331 84 Y HA 0.369 4.907 4.550 -0.020 0.000 0.338 84 Y C 1.096 176.877 175.900 -0.199 0.000 0.992 84 Y CA -0.788 57.091 58.100 -0.369 0.000 1.121 84 Y CB 2.366 40.503 38.460 -0.538 0.000 1.184 84 Y HN 0.599 nan 8.280 nan 0.000 0.469 85 S N 1.712 117.442 115.700 0.051 0.000 2.733 85 S HA 0.350 4.808 4.470 -0.020 0.000 0.247 85 S C -0.023 174.624 174.600 0.077 0.000 1.043 85 S CA -0.669 57.553 58.200 0.037 0.000 1.066 85 S CB 0.228 63.431 63.200 0.005 0.000 1.045 85 S HN 0.784 nan 8.310 nan 0.000 0.586 86 R N -0.407 120.180 120.500 0.145 0.000 2.733 86 R HA 0.760 5.088 4.340 -0.020 0.000 0.272 86 R C 0.173 176.598 176.300 0.207 0.000 1.029 86 R CA -0.401 55.778 56.100 0.131 0.000 0.888 86 R CB 0.003 30.352 30.300 0.083 0.000 1.251 86 R HN 0.601 nan 8.270 nan 0.000 0.464 87 G N -0.018 108.826 108.800 0.073 0.000 2.760 87 G HA2 -0.039 3.910 3.960 -0.020 0.000 0.246 87 G HA3 -0.039 3.910 3.960 -0.020 0.000 0.246 87 G C -1.521 173.289 174.900 -0.151 0.000 1.359 87 G CA -0.196 44.862 45.100 -0.070 0.000 0.861 87 G HN 0.766 nan 8.290 nan 0.000 0.541 88 L N 1.243 122.253 121.223 -0.356 0.000 2.317 88 L HA 0.844 5.172 4.340 -0.020 0.000 0.281 88 L C -0.026 176.495 176.870 -0.582 0.000 1.024 88 L CA -0.723 53.929 54.840 -0.313 0.000 0.810 88 L CB 1.292 43.208 42.059 -0.238 0.000 1.240 88 L HN 0.757 nan 8.230 nan 0.000 0.427 89 H N 4.311 123.284 119.070 -0.162 0.000 2.759 89 H HA 0.761 5.304 4.556 -0.020 0.000 0.354 89 H C -1.210 174.024 175.328 -0.156 0.000 1.074 89 H CA -0.716 55.225 56.048 -0.177 0.000 1.226 89 H CB 1.961 31.567 29.762 -0.261 0.000 1.648 89 H HN 0.790 nan 8.280 nan 0.000 0.529 90 A N 2.977 125.726 122.820 -0.118 0.000 2.393 90 A HA 0.624 4.933 4.320 -0.020 0.000 0.306 90 A C -1.580 176.001 177.584 -0.005 0.000 1.050 90 A CA -0.832 51.088 52.037 -0.195 0.000 0.724 90 A CB 1.244 20.104 19.000 -0.233 0.000 1.248 90 A HN 0.709 nan 8.150 nan 0.000 0.424 91 W N 1.023 122.309 121.300 -0.023 0.000 2.936 91 W HA 0.752 5.403 4.660 -0.015 0.000 0.338 91 W C -0.593 175.971 176.519 0.074 0.000 1.121 91 W CA -0.696 56.663 57.345 0.023 0.000 1.209 91 W CB 1.002 30.537 29.460 0.126 0.000 1.420 91 W HN 0.745 nan 8.180 nan 0.000 0.516 92 E N 2.762 123.108 120.200 0.243 0.000 2.227 92 E HA 0.334 4.672 4.350 -0.020 0.000 0.282 92 E C -0.850 175.933 176.600 0.306 0.000 1.015 92 E CA -0.625 55.894 56.400 0.198 0.000 0.823 92 E CB 0.837 30.621 29.700 0.140 0.000 1.081 92 E HN 0.441 nan 8.360 nan 0.000 0.396 93 I N 3.601 124.374 120.570 0.338 0.000 2.377 93 I HA 0.161 4.320 4.170 -0.020 0.000 0.293 93 I C -0.144 176.170 176.117 0.328 0.000 0.987 93 I CA -0.420 61.129 61.300 0.414 0.000 1.185 93 I CB 1.369 39.702 38.000 0.555 0.000 1.341 93 I HN 0.483 nan 8.210 nan 0.000 0.455 94 S N 7.006 122.879 115.700 0.289 0.000 2.605 94 S HA 0.530 4.988 4.470 -0.020 0.000 0.308 94 S C -1.536 173.227 174.600 0.271 0.000 1.113 94 S CA -0.574 57.773 58.200 0.245 0.000 1.049 94 S CB 1.490 64.791 63.200 0.168 0.000 1.001 94 S HN 0.603 nan 8.310 nan 0.000 0.480 95 W N 5.679 127.030 121.300 0.084 0.000 2.604 95 W HA 0.431 5.085 4.660 -0.010 0.000 0.302 95 W C -3.326 173.218 176.519 0.041 0.000 1.013 95 W CA -2.495 54.885 57.345 0.059 0.000 1.338 95 W CB 1.114 30.622 29.460 0.080 0.000 1.233 95 W HN 0.474 nan 8.180 nan 0.000 0.390 96 P HA -0.093 nan 4.420 nan 0.000 0.261 96 P C 1.284 178.704 177.300 0.201 0.000 1.183 96 P CA 0.306 63.557 63.100 0.252 0.000 0.761 96 P CB 0.754 32.576 31.700 0.204 0.000 0.785 97 L N 4.248 125.509 121.223 0.064 0.000 2.034 97 L HA -0.265 4.064 4.340 -0.020 0.000 0.217 97 L C 1.764 178.597 176.870 -0.062 0.000 1.077 97 L CA 2.080 56.895 54.840 -0.040 0.000 0.769 97 L CB -0.470 41.559 42.059 -0.050 0.000 0.890 97 L HN 0.416 nan 8.230 nan 0.000 0.435 98 E N -1.441 118.745 120.200 -0.024 0.000 2.502 98 E HA -0.097 4.241 4.350 -0.020 0.000 0.194 98 E C 1.220 177.746 176.600 -0.123 0.000 1.062 98 E CA 0.180 56.520 56.400 -0.099 0.000 0.867 98 E CB 0.166 29.821 29.700 -0.074 0.000 0.888 98 E HN 0.609 nan 8.360 nan 0.000 0.510 99 Q N -0.619 119.251 119.800 0.118 0.000 2.188 99 Q HA 0.201 4.529 4.340 -0.020 0.000 0.212 99 Q C 1.216 177.554 176.000 0.562 0.000 0.846 99 Q CA -0.211 55.844 55.803 0.420 0.000 0.989 99 Q CB 0.691 29.776 28.738 0.578 0.000 1.114 99 Q HN 0.100 nan 8.270 nan 0.000 0.488 100 R N 0.088 120.656 120.500 0.113 0.000 2.066 100 R HA 0.124 4.453 4.340 -0.020 0.000 0.224 100 R C 1.114 177.405 176.300 -0.016 0.000 1.122 100 R CA 0.961 56.982 56.100 -0.131 0.000 0.974 100 R CB -0.003 30.009 30.300 -0.481 0.000 0.871 100 R HN 0.301 nan 8.270 nan 0.000 0.435 101 G N 0.329 109.055 108.800 -0.123 0.000 2.498 101 G HA2 -0.365 3.583 3.960 -0.020 0.000 0.251 101 G HA3 -0.365 3.583 3.960 -0.020 0.000 0.251 101 G C 0.678 175.489 174.900 -0.149 0.000 1.170 101 G CA 0.447 45.483 45.100 -0.107 0.000 0.944 101 G HN 0.349 nan 8.290 nan 0.000 0.567 102 T N -3.637 110.855 114.554 -0.102 0.000 2.971 102 T HA 0.410 4.748 4.350 -0.020 0.000 0.252 102 T C 0.753 175.151 174.700 -0.503 0.000 1.022 102 T CA 1.454 63.380 62.100 -0.291 0.000 0.980 102 T CB 0.319 69.004 68.868 -0.305 0.000 1.044 102 T HN 0.920 nan 8.240 nan 0.000 0.501 103 H N 1.319 120.388 119.070 -0.001 0.000 2.439 103 H HA 0.691 5.237 4.556 -0.017 0.000 0.228 103 H C -0.501 174.860 175.328 0.055 0.000 1.423 103 H CA -0.652 55.416 56.048 0.035 0.000 1.386 103 H CB 0.421 30.221 29.762 0.063 0.000 1.641 103 H HN 0.420 nan 8.280 nan 0.000 0.508 104 A N 1.988 124.782 122.820 -0.042 0.000 2.391 104 A HA 0.529 4.837 4.320 -0.020 0.000 0.316 104 A C -0.403 177.122 177.584 -0.098 0.000 1.381 104 A CA -0.462 51.424 52.037 -0.253 0.000 0.998 104 A CB -0.058 18.361 19.000 -0.967 0.000 1.147 104 A HN 0.330 nan 8.150 nan 0.000 0.545 105 V N 3.569 123.606 119.914 0.205 0.000 2.448 105 V HA 0.487 4.596 4.120 -0.020 0.000 0.295 105 V C -0.286 176.066 176.094 0.429 0.000 1.025 105 V CA -0.544 61.931 62.300 0.293 0.000 0.859 105 V CB 1.588 33.630 31.823 0.365 0.000 0.988 105 V HN 0.556 nan 8.190 nan 0.000 0.431 106 V N 3.856 124.028 119.914 0.431 0.000 2.487 106 V HA 1.008 5.116 4.120 -0.020 0.000 0.298 106 V C 0.551 177.066 176.094 0.701 0.000 1.028 106 V CA 0.533 63.189 62.300 0.593 0.000 0.860 106 V CB 1.118 33.289 31.823 0.580 0.000 0.991 106 V HN 1.137 nan 8.190 nan 0.000 0.427 107 G N 3.323 112.564 108.800 0.735 0.000 2.565 107 G HA2 0.645 4.593 3.960 -0.020 0.000 0.142 107 G HA3 0.645 4.593 3.960 -0.020 0.000 0.142 107 G C -0.970 174.340 174.900 0.684 0.000 1.181 107 G CA 0.373 45.911 45.100 0.730 0.000 1.066 107 G HN 1.416 nan 8.290 nan 0.000 0.530 108 V N -2.977 117.269 119.914 0.555 0.000 3.181 108 V HA 1.029 5.137 4.120 -0.020 0.000 0.308 108 V C -0.496 175.886 176.094 0.480 0.000 1.214 108 V CA -0.316 62.279 62.300 0.492 0.000 1.053 108 V CB 1.297 33.357 31.823 0.395 0.000 1.069 108 V HN 2.553 nan 8.190 nan 0.000 0.441 109 A N 0.953 124.026 122.820 0.422 0.000 2.566 109 A HA 0.832 5.140 4.320 -0.020 0.000 0.297 109 A C -0.156 177.668 177.584 0.400 0.000 1.059 109 A CA -0.032 52.251 52.037 0.410 0.000 0.691 109 A CB 1.189 20.342 19.000 0.255 0.000 1.282 109 A HN 2.191 nan 8.150 nan 0.000 0.401 110 T N -0.415 114.373 114.554 0.390 0.000 2.680 110 T HA 0.435 4.774 4.350 -0.020 0.000 0.314 110 T C 1.446 176.237 174.700 0.151 0.000 1.045 110 T CA 0.391 62.684 62.100 0.322 0.000 1.025 110 T CB 0.641 69.664 68.868 0.258 0.000 1.000 110 T HN 1.888 nan 8.240 nan 0.000 0.535 111 A N 0.457 123.327 122.820 0.085 0.000 2.178 111 A HA 0.143 4.451 4.320 -0.020 0.000 0.218 111 A C 2.159 179.683 177.584 -0.100 0.000 1.157 111 A CA 0.867 52.793 52.037 -0.184 0.000 0.689 111 A CB -0.898 18.037 19.000 -0.109 0.000 0.787 111 A HN 0.804 nan 8.150 nan 0.000 0.465 112 L N -1.155 120.061 121.223 -0.011 0.000 2.607 112 L HA 0.262 4.591 4.340 -0.020 0.000 0.228 112 L C 1.217 178.075 176.870 -0.020 0.000 1.123 112 L CA -0.089 54.743 54.840 -0.014 0.000 0.890 112 L CB -0.349 41.719 42.059 0.014 0.000 1.103 112 L HN 0.319 nan 8.230 nan 0.000 0.468 113 A N 1.938 124.751 122.820 -0.011 0.000 2.425 113 A HA 0.422 4.730 4.320 -0.020 0.000 0.249 113 A C -2.082 175.474 177.584 -0.047 0.000 1.084 113 A CA -0.923 51.103 52.037 -0.018 0.000 0.781 113 A CB -0.411 18.597 19.000 0.013 0.000 1.019 113 A HN -0.041 nan 8.150 nan 0.000 0.490 114 P HA 0.226 nan 4.420 nan 0.000 0.275 114 P C -0.149 177.105 177.300 -0.076 0.000 1.228 114 P CA -0.029 63.031 63.100 -0.066 0.000 0.786 114 P CB 0.863 32.526 31.700 -0.062 0.000 0.927 115 L N 0.604 121.769 121.223 -0.096 0.000 2.858 115 L HA 0.200 4.528 4.340 -0.020 0.000 0.251 115 L C 0.989 177.780 176.870 -0.132 0.000 1.149 115 L CA 0.093 54.863 54.840 -0.117 0.000 0.955 115 L CB 0.029 42.005 42.059 -0.139 0.000 1.289 115 L HN 0.525 nan 8.230 nan 0.000 0.542 116 Q N -0.218 119.507 119.800 -0.125 0.000 2.435 116 Q HA 0.784 5.113 4.340 -0.020 0.000 0.282 116 Q C -1.762 174.142 176.000 -0.160 0.000 1.020 116 Q CA -0.807 54.910 55.803 -0.143 0.000 0.820 116 Q CB 2.829 31.484 28.738 -0.139 0.000 1.436 116 Q HN -0.060 nan 8.270 nan 0.000 0.395 117 A N 1.076 123.760 122.820 -0.227 0.000 2.515 117 A HA 0.563 4.872 4.320 -0.020 0.000 0.296 117 A C -1.006 176.366 177.584 -0.354 0.000 1.094 117 A CA -0.641 51.207 52.037 -0.315 0.000 0.718 117 A CB 1.695 20.378 19.000 -0.529 0.000 1.307 117 A HN 0.757 nan 8.150 nan 0.000 0.408 118 D N 1.572 121.813 120.400 -0.265 0.000 2.561 118 D HA 0.184 4.812 4.640 -0.020 0.000 0.232 118 D C 0.046 176.246 176.300 -0.168 0.000 1.198 118 D CA 0.618 54.506 54.000 -0.187 0.000 0.826 118 D CB -0.208 40.542 40.800 -0.083 0.000 0.992 118 D HN 0.634 nan 8.370 nan 0.000 0.490 119 H N -2.718 116.209 119.070 -0.239 0.000 2.933 119 H HA 0.227 4.770 4.556 -0.021 0.000 0.310 119 H C -1.135 174.000 175.328 -0.321 0.000 1.351 119 H CA -0.839 55.034 56.048 -0.291 0.000 1.137 119 H CB 0.097 29.767 29.762 -0.153 0.000 1.853 119 H HN -0.178 nan 8.280 nan 0.000 0.539 120 Y N 0.263 120.584 120.300 0.035 0.000 2.350 120 Y HA 0.595 5.134 4.550 -0.019 0.000 0.340 120 Y C 0.500 176.287 175.900 -0.188 0.000 1.006 120 Y CA 0.061 58.097 58.100 -0.108 0.000 1.166 120 Y CB 1.388 39.825 38.460 -0.039 0.000 1.168 120 Y HN 0.861 nan 8.280 nan 0.000 0.502 121 A N 1.713 124.382 122.820 -0.252 0.000 2.586 121 A HA 0.772 5.081 4.320 -0.020 0.000 0.290 121 A C -1.364 175.986 177.584 -0.391 0.000 1.086 121 A CA -0.689 51.139 52.037 -0.349 0.000 0.665 121 A CB 0.403 19.385 19.000 -0.030 0.000 1.279 121 A HN 0.764 nan 8.150 nan 0.000 0.423 122 A N 0.714 123.381 122.820 -0.254 0.000 2.915 122 A HA 0.456 4.764 4.320 -0.020 0.000 0.292 122 A C 0.895 178.368 177.584 -0.185 0.000 1.632 122 A CA -0.025 51.900 52.037 -0.187 0.000 1.337 122 A CB -0.854 17.804 19.000 -0.569 0.000 1.111 122 A HN 1.629 nan 8.150 nan 0.000 0.569 123 L N 2.996 124.167 121.223 -0.087 0.000 2.027 123 L HA 0.072 4.401 4.340 -0.020 0.000 0.206 123 L C 0.968 177.825 176.870 -0.022 0.000 1.074 123 L CA 1.345 56.144 54.840 -0.068 0.000 0.745 123 L CB -0.331 41.685 42.059 -0.071 0.000 0.898 123 L HN 0.558 nan 8.230 nan 0.000 0.433 124 L N 1.169 122.422 121.223 0.051 0.000 2.456 124 L HA 0.435 4.763 4.340 -0.020 0.000 0.277 124 L C 0.963 177.924 176.870 0.153 0.000 1.124 124 L CA 0.985 55.898 54.840 0.122 0.000 0.880 124 L CB -0.073 42.117 42.059 0.219 0.000 1.192 124 L HN 0.494 nan 8.230 nan 0.000 0.463 125 G N 2.095 110.945 108.800 0.084 0.000 2.192 125 G HA2 -0.254 3.695 3.960 -0.020 0.000 0.193 125 G HA3 -0.254 3.695 3.960 -0.020 0.000 0.193 125 G C 0.697 175.603 174.900 0.010 0.000 0.999 125 G CA 0.289 45.449 45.100 0.100 0.000 0.659 125 G HN 0.955 nan 8.290 nan 0.000 0.503 126 S N 0.024 115.691 115.700 -0.055 0.000 2.605 126 S HA 0.417 4.875 4.470 -0.020 0.000 0.217 126 S C 0.674 175.210 174.600 -0.106 0.000 0.958 126 S CA 0.816 58.967 58.200 -0.082 0.000 0.919 126 S CB -0.204 62.945 63.200 -0.084 0.000 0.780 126 S HN 1.246 nan 8.310 nan 0.000 0.507 127 N N 0.129 118.736 118.700 -0.154 0.000 3.316 127 N HA 0.372 5.101 4.740 -0.020 0.000 0.300 127 N C -0.070 175.241 175.510 -0.331 0.000 1.567 127 N CA -0.310 52.628 53.050 -0.187 0.000 0.821 127 N CB 0.342 38.756 38.487 -0.122 0.000 1.748 127 N HN 0.013 nan 8.380 nan 0.000 0.603 128 S N -2.187 113.339 115.700 -0.289 0.000 2.597 128 S HA 0.208 4.666 4.470 -0.020 0.000 0.224 128 S C -0.144 174.321 174.600 -0.225 0.000 0.955 128 S CA -0.263 57.727 58.200 -0.349 0.000 0.933 128 S CB -0.313 62.771 63.200 -0.193 0.000 0.788 128 S HN 0.519 nan 8.310 nan 0.000 0.488 129 E N 1.960 122.029 120.200 -0.219 0.000 2.501 129 E HA 0.238 4.577 4.350 -0.020 0.000 0.200 129 E C -0.100 176.447 176.600 -0.089 0.000 1.016 129 E CA 0.053 56.403 56.400 -0.083 0.000 0.921 129 E CB 0.754 30.457 29.700 0.004 0.000 1.034 129 E HN 0.677 nan 8.360 nan 0.000 0.468 130 S N -0.755 114.668 115.700 -0.463 0.000 2.565 130 S HA 0.589 5.048 4.470 -0.020 0.000 0.269 130 S C -1.247 173.108 174.600 -0.409 0.000 1.153 130 S CA -1.023 57.100 58.200 -0.128 0.000 0.835 130 S CB 1.382 64.607 63.200 0.043 0.000 1.122 130 S HN 0.152 nan 8.310 nan 0.000 0.462 131 W N 0.635 121.901 121.300 -0.056 0.000 2.781 131 W HA 0.613 5.258 4.660 -0.024 0.000 0.333 131 W C -0.110 176.431 176.519 0.037 0.000 1.047 131 W CA -0.956 56.169 57.345 -0.366 0.000 1.236 131 W CB 2.450 31.349 29.460 -0.935 0.000 1.394 131 W HN 1.143 nan 8.180 nan 0.000 0.466 132 G N 1.733 110.791 108.800 0.431 0.000 2.591 132 G HA2 0.504 4.453 3.960 -0.020 0.000 0.306 132 G HA3 0.504 4.453 3.960 -0.020 0.000 0.306 132 G C -2.452 172.849 174.900 0.669 0.000 1.334 132 G CA -0.494 44.959 45.100 0.589 0.000 0.981 132 G HN 0.377 nan 8.290 nan 0.000 0.491 133 W N 2.585 124.048 121.300 0.271 0.000 2.478 133 W HA 0.508 5.135 4.660 -0.055 0.000 0.318 133 W C -0.826 175.696 176.519 0.006 0.000 1.062 133 W CA -1.667 55.648 57.345 -0.051 0.000 1.210 133 W CB 1.773 30.876 29.460 -0.596 0.000 1.325 133 W HN 0.391 nan 8.180 nan 0.000 0.496 134 D N 6.375 126.742 120.400 -0.055 0.000 2.402 134 D HA 0.016 4.644 4.640 -0.020 0.000 0.235 134 D C 1.334 177.229 176.300 -0.675 0.000 1.226 134 D CA -0.095 53.805 54.000 -0.166 0.000 0.918 134 D CB 0.237 41.050 40.800 0.022 0.000 1.043 134 D HN 0.584 nan 8.370 nan 0.000 0.506 135 I N 0.724 120.837 120.570 -0.762 0.000 3.456 135 I HA 0.218 4.376 4.170 -0.020 0.000 0.291 135 I C 1.279 177.006 176.117 -0.651 0.000 1.307 135 I CA 0.019 60.708 61.300 -1.018 0.000 1.333 135 I CB 0.197 37.730 38.000 -0.779 0.000 1.032 135 I HN 0.240 nan 8.210 nan 0.000 0.506 136 G N 2.376 110.893 108.800 -0.471 0.000 2.662 136 G HA2 0.056 4.004 3.960 -0.020 0.000 0.207 136 G HA3 0.056 4.004 3.960 -0.020 0.000 0.207 136 G C 1.727 176.476 174.900 -0.252 0.000 1.154 136 G CA 0.006 44.904 45.100 -0.336 0.000 0.837 136 G HN 0.481 nan 8.290 nan 0.000 0.580 137 R N 0.004 120.380 120.500 -0.206 0.000 2.397 137 R HA 0.350 4.678 4.340 -0.020 0.000 0.241 137 R C 1.215 177.465 176.300 -0.084 0.000 0.914 137 R CA 0.529 56.555 56.100 -0.123 0.000 1.071 137 R CB 0.278 30.534 30.300 -0.073 0.000 1.116 137 R HN 0.478 nan 8.270 nan 0.000 0.524 138 G N 2.103 110.822 108.800 -0.134 0.000 2.182 138 G HA2 -0.303 3.645 3.960 -0.020 0.000 0.248 138 G HA3 -0.303 3.645 3.960 -0.020 0.000 0.248 138 G C -0.456 174.565 174.900 0.201 0.000 1.042 138 G CA 0.183 45.355 45.100 0.119 0.000 0.775 138 G HN 0.323 nan 8.290 nan 0.000 0.501 139 K N -0.649 119.746 120.400 -0.009 0.000 2.098 139 K HA 0.708 5.017 4.320 -0.020 0.000 0.261 139 K C 0.656 177.098 176.600 -0.264 0.000 0.987 139 K CA -0.680 55.506 56.287 -0.168 0.000 0.916 139 K CB 1.167 33.463 32.500 -0.339 0.000 1.039 139 K HN 0.181 nan 8.250 nan 0.000 0.455 140 L N 3.618 124.699 121.223 -0.237 0.000 2.272 140 L HA 0.361 4.689 4.340 -0.020 0.000 0.289 140 L C -0.944 175.918 176.870 -0.013 0.000 1.032 140 L CA -0.688 54.083 54.840 -0.115 0.000 0.810 140 L CB 0.391 42.271 42.059 -0.300 0.000 1.205 140 L HN 0.541 nan 8.230 nan 0.000 0.422 141 Y N 1.914 122.518 120.300 0.508 0.000 2.334 141 Y HA 0.455 5.000 4.550 -0.007 0.000 0.336 141 Y C -0.168 175.933 175.900 0.334 0.000 0.960 141 Y CA -0.731 57.578 58.100 0.349 0.000 1.164 141 Y CB 1.260 39.858 38.460 0.231 0.000 1.155 141 Y HN 0.496 nan 8.280 nan 0.000 0.478 142 H N 2.232 121.456 119.070 0.256 0.000 3.042 142 H HA 0.226 4.769 4.556 -0.021 0.000 0.345 142 H C -0.850 174.456 175.328 -0.038 0.000 1.052 142 H CA -1.312 54.676 56.048 -0.100 0.000 1.311 142 H CB 1.029 30.664 29.762 -0.212 0.000 1.810 142 H HN 0.711 nan 8.280 nan 0.000 0.505 143 Q N 2.792 122.266 119.800 -0.543 0.000 2.435 143 Q HA -0.218 4.110 4.340 -0.020 0.000 0.312 143 Q C 0.424 176.356 176.000 -0.113 0.000 1.333 143 Q CA 0.989 56.577 55.803 -0.357 0.000 0.883 143 Q CB -1.426 27.058 28.738 -0.425 0.000 1.170 143 Q HN 0.632 nan 8.270 nan 0.000 0.443 144 S N -0.943 114.744 115.700 -0.022 0.000 2.446 144 S HA -0.011 4.448 4.470 -0.020 0.000 0.225 144 S C 1.331 175.944 174.600 0.021 0.000 1.016 144 S CA 0.993 59.234 58.200 0.068 0.000 0.943 144 S CB 0.128 63.441 63.200 0.190 0.000 0.786 144 S HN 0.631 nan 8.310 nan 0.000 0.508 150 P HA 0.419 nan 4.420 nan 0.000 0.272 150 P C -0.414 176.880 177.300 -0.010 0.000 1.223 150 P CA -0.163 62.936 63.100 -0.003 0.000 0.784 150 P CB 0.490 32.177 31.700 -0.021 0.000 0.923 151 Q N 0.946 120.750 119.800 0.007 0.000 2.312 151 Q HA 0.342 4.670 4.340 -0.020 0.000 0.236 151 Q C -0.955 175.079 176.000 0.057 0.000 0.965 151 Q CA 0.065 55.887 55.803 0.033 0.000 0.894 151 Q CB 0.702 29.450 28.738 0.018 0.000 1.225 151 Q HN 0.549 nan 8.270 nan 0.000 0.478 152 Y N 1.446 121.702 120.300 -0.075 0.000 2.348 152 Y HA 0.314 4.862 4.550 -0.002 0.000 0.321 152 Y C -2.698 173.161 175.900 -0.069 0.000 1.163 152 Y CA -1.968 56.005 58.100 -0.212 0.000 1.070 152 Y CB 1.822 40.005 38.460 -0.462 0.000 1.250 152 Y HN 0.439 nan 8.280 nan 0.000 0.425 153 P HA 0.270 nan 4.420 nan 0.000 0.272 153 P C -0.172 176.948 177.300 -0.301 0.000 1.230 153 P CA 0.013 62.668 63.100 -0.742 0.000 0.788 153 P CB 0.910 32.256 31.700 -0.590 0.000 0.949 159 E N 0.099 120.289 120.200 -0.016 0.000 2.191 159 E HA 0.421 4.759 4.350 -0.020 0.000 0.278 159 E C -0.092 176.496 176.600 -0.020 0.000 0.972 159 E CA -0.691 55.699 56.400 -0.017 0.000 0.804 159 E CB 2.244 31.935 29.700 -0.017 0.000 1.110 159 E HN 0.505 nan 8.360 nan 0.000 0.394 160 Q N 1.877 121.664 119.800 -0.022 0.000 2.297 160 Q HA 0.140 4.468 4.340 -0.020 0.000 0.267 160 Q C -0.253 175.730 176.000 -0.029 0.000 1.006 160 Q CA -0.449 55.337 55.803 -0.028 0.000 0.896 160 Q CB 0.392 29.110 28.738 -0.033 0.000 1.186 160 Q HN 0.498 nan 8.270 nan 0.000 0.392 161 L N 5.283 126.489 121.223 -0.029 0.000 2.559 161 L HA 0.101 4.429 4.340 -0.020 0.000 0.274 161 L C -1.313 175.526 176.870 -0.051 0.000 1.205 161 L CA 0.631 55.457 54.840 -0.024 0.000 0.907 161 L CB 0.706 42.760 42.059 -0.009 0.000 1.153 161 L HN 0.426 nan 8.230 nan 0.000 0.490 162 V N 6.459 126.349 119.914 -0.038 0.000 2.409 162 V HA 0.335 4.443 4.120 -0.020 0.000 0.290 162 V C -0.427 175.638 176.094 -0.048 0.000 1.017 162 V CA -0.678 61.589 62.300 -0.055 0.000 0.841 162 V CB 1.737 33.538 31.823 -0.036 0.000 1.003 162 V HN 0.520 nan 8.190 nan 0.000 0.426 163 V N 7.894 127.746 119.914 -0.103 0.000 2.350 163 V HA 0.361 4.469 4.120 -0.020 0.000 0.276 163 V C -1.856 174.203 176.094 -0.059 0.000 1.028 163 V CA -1.547 60.694 62.300 -0.097 0.000 0.860 163 V CB 1.341 33.008 31.823 -0.261 0.000 0.990 163 V HN 0.726 nan 8.190 nan 0.000 0.453 164 P HA 0.081 nan 4.420 nan 0.000 0.272 164 P C 1.050 178.373 177.300 0.039 0.000 1.254 164 P CA -0.297 62.816 63.100 0.021 0.000 0.795 164 P CB 0.782 32.511 31.700 0.048 0.000 1.022 165 E N 0.202 120.436 120.200 0.056 0.000 2.130 165 E HA -0.200 4.139 4.350 -0.020 0.000 0.196 165 E C 0.038 176.721 176.600 0.138 0.000 0.998 165 E CA 1.109 57.565 56.400 0.093 0.000 0.806 165 E CB 0.118 29.873 29.700 0.092 0.000 0.738 165 E HN 0.268 nan 8.360 nan 0.000 0.459 166 R N 0.659 121.234 120.500 0.125 0.000 2.343 166 R HA 0.396 4.724 4.340 -0.020 0.000 0.320 166 R C -0.777 175.620 176.300 0.162 0.000 0.956 166 R CA -0.538 55.652 56.100 0.150 0.000 0.836 166 R CB 1.373 31.745 30.300 0.120 0.000 1.151 166 R HN 0.107 nan 8.270 nan 0.000 0.450 167 L N 0.323 121.673 121.223 0.210 0.000 2.341 167 L HA 0.704 5.033 4.340 -0.020 0.000 0.267 167 L C -1.020 175.981 176.870 0.218 0.000 1.009 167 L CA -1.322 53.662 54.840 0.240 0.000 0.819 167 L CB 1.269 43.520 42.059 0.321 0.000 1.323 167 L HN 0.340 nan 8.230 nan 0.000 0.425 168 L N 2.503 123.840 121.223 0.191 0.000 2.264 168 L HA 0.558 4.887 4.340 -0.020 0.000 0.289 168 L C -0.631 176.248 176.870 0.014 0.000 1.044 168 L CA -0.117 54.770 54.840 0.078 0.000 0.807 168 L CB 1.572 43.657 42.059 0.042 0.000 1.192 168 L HN 0.512 nan 8.230 nan 0.000 0.425 169 V N 6.142 125.890 119.914 -0.277 0.000 2.383 169 V HA 0.399 4.508 4.120 -0.020 0.000 0.275 169 V C -0.286 175.320 176.094 -0.814 0.000 1.036 169 V CA -0.590 61.319 62.300 -0.652 0.000 0.889 169 V CB 1.439 32.669 31.823 -0.988 0.000 0.985 169 V HN 0.492 nan 8.190 nan 0.000 0.459 170 V N 6.645 126.205 119.914 -0.589 0.000 2.350 170 V HA 0.406 4.514 4.120 -0.020 0.000 0.285 170 V C -0.432 175.468 176.094 -0.325 0.000 1.014 170 V CA -0.508 61.563 62.300 -0.382 0.000 0.831 170 V CB 1.541 33.258 31.823 -0.175 0.000 1.000 170 V HN 0.657 nan 8.190 nan 0.000 0.433 171 L N 4.409 125.487 121.223 -0.241 0.000 2.276 171 L HA 0.629 4.958 4.340 -0.020 0.000 0.286 171 L C -0.387 176.474 176.870 -0.015 0.000 1.024 171 L CA 0.153 54.955 54.840 -0.063 0.000 0.826 171 L CB 1.296 43.453 42.059 0.162 0.000 1.211 171 L HN 0.638 nan 8.230 nan 0.000 0.422 172 D N 5.103 125.479 120.400 -0.041 0.000 2.473 172 D HA 0.193 4.822 4.640 -0.020 0.000 0.226 172 D C 0.633 176.928 176.300 -0.008 0.000 1.089 172 D CA -0.307 53.671 54.000 -0.036 0.000 0.883 172 D CB 0.891 41.656 40.800 -0.059 0.000 1.029 172 D HN 0.439 nan 8.370 nan 0.000 0.517 173 M N 1.889 121.510 119.600 0.035 0.000 2.558 173 M HA 0.028 4.497 4.480 -0.020 0.000 0.255 173 M C 1.228 177.537 176.300 0.015 0.000 1.113 173 M CA 0.492 55.813 55.300 0.036 0.000 1.097 173 M CB -0.128 32.532 32.600 0.099 0.000 1.426 173 M HN 0.368 nan 8.290 nan 0.000 0.488 174 E N 0.445 120.646 120.200 0.001 0.000 2.112 174 E HA -0.088 4.250 4.350 -0.020 0.000 0.190 174 E C 1.670 178.265 176.600 -0.008 0.000 0.979 174 E CA 0.895 57.291 56.400 -0.006 0.000 0.814 174 E CB 0.090 29.779 29.700 -0.018 0.000 0.762 174 E HN 0.433 nan 8.360 nan 0.000 0.460 175 E N -0.419 119.773 120.200 -0.014 0.000 2.364 175 E HA 0.086 4.424 4.350 -0.020 0.000 0.196 175 E C 0.737 177.330 176.600 -0.011 0.000 0.990 175 E CA 0.656 57.051 56.400 -0.010 0.000 0.886 175 E CB 0.632 30.326 29.700 -0.010 0.000 0.866 175 E HN 0.293 nan 8.360 nan 0.000 0.493 176 G N 2.445 111.231 108.800 -0.024 0.000 2.248 176 G HA2 -0.221 3.728 3.960 -0.020 0.000 0.252 176 G HA3 -0.221 3.728 3.960 -0.020 0.000 0.252 176 G C 0.251 175.117 174.900 -0.057 0.000 1.085 176 G CA 0.641 45.713 45.100 -0.047 0.000 0.845 176 G HN 0.324 nan 8.290 nan 0.000 0.494 177 T N -2.760 111.762 114.554 -0.053 0.000 2.906 177 T HA 0.783 5.122 4.350 -0.020 0.000 0.295 177 T C -0.805 173.852 174.700 -0.072 0.000 1.075 177 T CA -0.891 61.182 62.100 -0.044 0.000 1.005 177 T CB 2.673 71.540 68.868 -0.002 0.000 1.136 177 T HN 1.428 nan 8.240 nan 0.000 0.498 178 L N 1.581 122.760 121.223 -0.073 0.000 2.376 178 L HA 0.886 5.214 4.340 -0.020 0.000 0.275 178 L C -0.113 176.616 176.870 -0.234 0.000 0.987 178 L CA 0.104 54.855 54.840 -0.149 0.000 0.828 178 L CB 1.362 43.383 42.059 -0.063 0.000 1.249 178 L HN 1.208 nan 8.230 nan 0.000 0.409 179 G N 2.615 111.199 108.800 -0.359 0.000 2.798 179 G HA2 0.673 4.622 3.960 -0.020 0.000 0.286 179 G HA3 0.673 4.622 3.960 -0.020 0.000 0.286 179 G C -2.088 172.493 174.900 -0.532 0.000 1.389 179 G CA -0.464 44.430 45.100 -0.343 0.000 0.894 179 G HN 0.422 nan 8.290 nan 0.000 0.488 180 Y N -1.249 118.966 120.300 -0.142 0.000 2.625 180 Y HA 0.746 5.287 4.550 -0.015 0.000 0.338 180 Y C 0.070 175.969 175.900 -0.002 0.000 1.123 180 Y CA -0.918 57.164 58.100 -0.029 0.000 1.046 180 Y CB 2.702 41.127 38.460 -0.059 0.000 1.299 180 Y HN 0.607 nan 8.280 nan 0.000 0.464 181 S N 2.362 118.230 115.700 0.280 0.000 2.668 181 S HA 0.800 5.258 4.470 -0.020 0.000 0.277 181 S C -1.539 173.186 174.600 0.207 0.000 1.170 181 S CA -0.526 57.809 58.200 0.224 0.000 0.994 181 S CB 0.234 63.575 63.200 0.235 0.000 1.051 181 S HN 0.599 nan 8.310 nan 0.000 0.484 182 I N 0.890 121.559 120.570 0.166 0.000 2.686 182 I HA 0.810 4.968 4.170 -0.020 0.000 0.295 182 I C 0.767 176.944 176.117 0.100 0.000 1.114 182 I CA -0.677 60.714 61.300 0.151 0.000 1.038 182 I CB 1.638 39.746 38.000 0.180 0.000 1.238 182 I HN 0.832 nan 8.210 nan 0.000 0.420 183 G N 3.342 112.192 108.800 0.083 0.000 2.296 183 G HA2 0.014 3.963 3.960 -0.020 0.000 0.282 183 G HA3 0.014 3.963 3.960 -0.020 0.000 0.282 183 G C 1.057 175.991 174.900 0.056 0.000 1.014 183 G CA 0.602 45.738 45.100 0.060 0.000 0.812 183 G HN 2.422 nan 8.290 nan 0.000 0.508 184 G N -2.784 106.055 108.800 0.065 0.000 2.132 184 G HA2 0.018 3.967 3.960 -0.020 0.000 0.234 184 G HA3 0.018 3.967 3.960 -0.020 0.000 0.234 184 G C 0.147 175.090 174.900 0.072 0.000 0.989 184 G CA 0.704 45.839 45.100 0.059 0.000 0.676 184 G HN 1.625 nan 8.290 nan 0.000 0.522 185 T N 0.322 114.931 114.554 0.091 0.000 2.864 185 T HA 0.436 4.775 4.350 -0.020 0.000 0.299 185 T C -0.747 174.038 174.700 0.142 0.000 1.011 185 T CA -0.460 61.702 62.100 0.103 0.000 0.975 185 T CB 1.212 70.120 68.868 0.065 0.000 0.962 185 T HN 0.366 nan 8.240 nan 0.000 0.448 186 Y N 4.147 124.471 120.300 0.039 0.000 2.465 186 Y HA 0.260 4.806 4.550 -0.007 0.000 0.331 186 Y C 0.730 176.634 175.900 0.007 0.000 1.102 186 Y CA -0.836 57.281 58.100 0.027 0.000 1.358 186 Y CB 0.394 38.877 38.460 0.038 0.000 1.213 186 Y HN 0.622 nan 8.280 nan 0.000 0.525 187 L N 5.785 126.640 121.223 -0.615 0.000 2.592 187 L HA 0.261 4.589 4.340 -0.020 0.000 0.227 187 L C 1.116 177.216 176.870 -1.283 0.000 1.127 187 L CA 0.582 54.951 54.840 -0.786 0.000 0.884 187 L CB -0.914 40.639 42.059 -0.844 0.000 1.065 187 L HN 1.024 nan 8.230 nan 0.000 0.457 188 G N 1.038 108.920 108.800 -1.531 0.000 2.685 188 G HA2 -0.158 3.791 3.960 -0.020 0.000 0.387 188 G HA3 -0.158 3.791 3.960 -0.020 0.000 0.387 188 G C -2.906 171.617 174.900 -0.628 0.000 1.324 188 G CA -0.993 43.459 45.100 -1.079 0.000 0.878 188 G HN -0.030 nan 8.290 nan 0.000 0.527 189 P HA 0.467 nan 4.420 nan 0.000 0.276 189 P C 0.683 177.815 177.300 -0.280 0.000 1.243 189 P CA 0.772 63.789 63.100 -0.140 0.000 0.768 189 P CB 1.207 32.899 31.700 -0.013 0.000 0.856 190 A N 3.904 126.416 122.820 -0.514 0.000 1.898 190 A HA 0.135 4.443 4.320 -0.020 0.000 0.214 190 A C 0.441 177.541 177.584 -0.806 0.000 1.183 190 A CA 1.059 52.504 52.037 -0.986 0.000 0.622 190 A CB -0.513 17.768 19.000 -1.198 0.000 0.824 190 A HN 0.512 nan 8.150 nan 0.000 0.444 191 F N -1.127 118.720 119.950 -0.170 0.000 2.576 191 F HA 0.596 5.119 4.527 -0.007 0.000 0.313 191 F C 0.640 176.386 175.800 -0.091 0.000 1.078 191 F CA -0.900 57.059 58.000 -0.068 0.000 0.921 191 F CB 1.842 40.833 39.000 -0.015 0.000 1.232 191 F HN -0.016 nan 8.300 nan 0.000 0.459 192 R N -0.006 120.581 120.500 0.145 0.000 3.024 192 R HA 0.694 5.022 4.340 -0.020 0.000 0.224 192 R C 0.269 176.604 176.300 0.059 0.000 1.490 192 R CA -0.722 55.417 56.100 0.065 0.000 1.057 192 R CB 0.757 31.093 30.300 0.060 0.000 1.723 192 R HN 0.859 nan 8.270 nan 0.000 0.520 193 G N 0.565 109.387 108.800 0.036 0.000 2.198 193 G HA2 -0.220 3.728 3.960 -0.020 0.000 0.257 193 G HA3 -0.220 3.728 3.960 -0.020 0.000 0.257 193 G C 0.340 175.224 174.900 -0.025 0.000 1.042 193 G CA 0.230 45.358 45.100 0.046 0.000 0.791 193 G HN 0.383 nan 8.290 nan 0.000 0.502 194 L N -1.113 120.043 121.223 -0.112 0.000 2.554 194 L HA 0.221 4.549 4.340 -0.020 0.000 0.225 194 L C 1.687 178.489 176.870 -0.112 0.000 1.104 194 L CA 0.003 54.710 54.840 -0.221 0.000 0.866 194 L CB -0.044 41.815 42.059 -0.334 0.000 1.047 194 L HN 0.157 nan 8.230 nan 0.000 0.468 195 K N 0.940 121.311 120.400 -0.049 0.000 2.489 195 K HA 0.158 4.467 4.320 -0.020 0.000 0.278 195 K C 1.093 177.692 176.600 -0.002 0.000 1.000 195 K CA 0.883 57.159 56.287 -0.017 0.000 1.012 195 K CB 0.362 32.862 32.500 0.000 0.000 0.903 195 K HN 0.250 nan 8.250 nan 0.000 0.485 196 G N 2.397 111.200 108.800 0.004 0.000 2.175 196 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.244 196 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.244 196 G C -0.045 174.867 174.900 0.020 0.000 0.982 196 G CA -0.097 45.014 45.100 0.018 0.000 0.641 196 G HN 0.582 nan 8.290 nan 0.000 0.527 197 R N -0.431 120.070 120.500 0.001 0.000 2.782 197 R HA 0.703 5.031 4.340 -0.020 0.000 0.258 197 R C -0.814 175.479 176.300 -0.011 0.000 1.055 197 R CA -0.467 55.638 56.100 0.008 0.000 1.065 197 R CB 1.157 31.444 30.300 -0.022 0.000 1.172 197 R HN 0.083 nan 8.270 nan 0.000 0.510 198 T N 2.293 116.847 114.554 0.001 0.000 2.842 198 T HA 0.409 4.748 4.350 -0.020 0.000 0.308 198 T C -0.563 174.078 174.700 -0.099 0.000 1.041 198 T CA -0.536 61.520 62.100 -0.072 0.000 0.964 198 T CB 0.352 69.184 68.868 -0.060 0.000 0.972 198 T HN 0.188 nan 8.240 nan 0.000 0.460 199 L N 3.684 124.788 121.223 -0.198 0.000 2.329 199 L HA 0.610 4.938 4.340 -0.020 0.000 0.279 199 L C -1.002 175.673 176.870 -0.324 0.000 1.014 199 L CA -1.159 53.625 54.840 -0.093 0.000 0.814 199 L CB 1.320 43.359 42.059 -0.033 0.000 1.257 199 L HN 0.546 nan 8.230 nan 0.000 0.424 200 Y N 2.162 122.408 120.300 -0.091 0.000 2.387 200 Y HA 0.434 4.971 4.550 -0.020 0.000 0.336 200 Y C -2.126 173.735 175.900 -0.066 0.000 1.067 200 Y CA -2.922 55.055 58.100 -0.206 0.000 1.114 200 Y CB 0.834 39.205 38.460 -0.149 0.000 1.208 200 Y HN 0.367 nan 8.280 nan 0.000 0.458 201 P HA 0.066 nan 4.420 nan 0.000 0.266 201 P C -0.482 177.031 177.300 0.356 0.000 1.195 201 P CA 0.280 63.326 63.100 -0.091 0.000 0.768 201 P CB 0.850 32.001 31.700 -0.916 0.000 0.838 202 S N 1.335 117.369 115.700 0.557 0.000 2.565 202 S HA 0.693 5.151 4.470 -0.020 0.000 0.269 202 S C -1.573 173.318 174.600 0.486 0.000 1.153 202 S CA -0.511 57.965 58.200 0.460 0.000 0.835 202 S CB 0.969 64.354 63.200 0.308 0.000 1.122 202 S HN 0.109 nan 8.310 nan 0.000 0.462 203 V N 2.210 122.274 119.914 0.249 0.000 3.012 203 V HA 0.786 4.894 4.120 -0.020 0.000 0.307 203 V C -0.749 175.428 176.094 0.139 0.000 1.166 203 V CA -0.643 61.837 62.300 0.300 0.000 0.974 203 V CB 2.170 34.189 31.823 0.327 0.000 1.040 203 V HN 0.961 nan 8.190 nan 0.000 0.428 204 S N 2.722 118.580 115.700 0.265 0.000 2.521 204 S HA 0.956 5.414 4.470 -0.020 0.000 0.295 204 S C -0.688 174.111 174.600 0.331 0.000 1.098 204 S CA 0.088 58.394 58.200 0.177 0.000 0.999 204 S CB 1.909 65.189 63.200 0.132 0.000 1.034 204 S HN 1.724 nan 8.310 nan 0.000 0.483 205 A N 2.160 125.137 122.820 0.262 0.000 2.498 205 A HA 0.795 5.104 4.320 -0.020 0.000 0.298 205 A C 0.468 178.226 177.584 0.291 0.000 1.075 205 A CA -0.318 51.969 52.037 0.418 0.000 0.714 205 A CB 1.442 20.723 19.000 0.468 0.000 1.299 205 A HN 1.813 nan 8.150 nan 0.000 0.407 206 V N -3.520 116.608 119.914 0.357 0.000 3.612 206 V HA 0.346 4.454 4.120 -0.020 0.000 0.268 206 V C 0.263 176.571 176.094 0.358 0.000 1.365 206 V CA 0.039 62.543 62.300 0.339 0.000 1.044 206 V CB -0.685 31.349 31.823 0.352 0.000 0.820 206 V HN 0.755 nan 8.190 nan 0.000 0.444 207 W N 1.383 122.798 121.300 0.193 0.000 2.512 207 W HA 0.766 5.416 4.660 -0.017 0.000 0.335 207 W C 0.311 176.919 176.519 0.149 0.000 1.088 207 W CA 0.024 57.455 57.345 0.143 0.000 1.236 207 W CB 1.735 31.264 29.460 0.116 0.000 1.307 207 W HN 0.241 nan 8.180 nan 0.000 0.567 208 G N 1.411 109.711 108.800 -0.832 0.000 2.495 208 G HA2 0.465 4.413 3.960 -0.020 0.000 0.318 208 G HA3 0.465 4.413 3.960 -0.020 0.000 0.318 208 G C -0.873 173.404 174.900 -1.040 0.000 1.257 208 G CA -0.374 44.328 45.100 -0.665 0.000 0.962 208 G HN 0.588 nan 8.290 nan 0.000 0.483 209 Q N -1.859 117.627 119.800 -0.524 0.000 2.374 209 Q HA -0.179 4.149 4.340 -0.020 0.000 0.281 209 Q C 0.283 176.174 176.000 -0.182 0.000 1.309 209 Q CA 0.111 55.695 55.803 -0.366 0.000 0.697 209 Q CB -2.533 25.937 28.738 -0.447 0.000 1.114 209 Q HN 1.984 nan 8.270 nan 0.000 0.391 210 C N -1.108 118.139 119.300 -0.089 0.000 2.470 210 C HA 0.901 5.349 4.460 -0.020 0.000 0.341 210 C C 0.122 175.019 174.990 -0.155 0.000 1.190 210 C CA -0.707 58.310 59.018 -0.002 0.000 1.904 210 C CB 2.138 29.910 27.740 0.053 0.000 2.354 210 C HN 0.700 nan 8.230 nan 0.000 0.509 211 Q N 1.141 120.826 119.800 -0.191 0.000 2.320 211 Q HA 0.657 4.985 4.340 -0.020 0.000 0.268 211 Q C -1.350 174.406 176.000 -0.407 0.000 1.023 211 Q CA -0.204 55.443 55.803 -0.261 0.000 0.744 211 Q CB 2.201 30.883 28.738 -0.094 0.000 1.246 211 Q HN 0.721 nan 8.270 nan 0.000 0.462 212 V N 3.535 123.007 119.914 -0.737 0.000 2.407 212 V HA 0.498 4.607 4.120 -0.020 0.000 0.291 212 V C -0.344 175.590 176.094 -0.266 0.000 1.018 212 V CA -0.692 61.152 62.300 -0.761 0.000 0.842 212 V CB 1.575 32.432 31.823 -1.609 0.000 0.996 212 V HN 0.652 nan 8.190 nan 0.000 0.426 213 R N 3.793 124.320 120.500 0.047 0.000 2.604 213 R HA 0.720 5.048 4.340 -0.020 0.000 0.287 213 R C -0.947 175.494 176.300 0.236 0.000 0.970 213 R CA -0.777 55.432 56.100 0.182 0.000 0.946 213 R CB 2.772 33.134 30.300 0.104 0.000 1.127 213 R HN 0.689 nan 8.270 nan 0.000 0.473 214 I N 1.202 121.807 120.570 0.057 0.000 2.436 214 I HA 0.339 4.497 4.170 -0.020 0.000 0.289 214 I C -0.802 175.307 176.117 -0.013 0.000 1.010 214 I CA -0.646 60.605 61.300 -0.081 0.000 1.098 214 I CB 1.232 38.769 38.000 -0.772 0.000 1.266 214 I HN 0.420 nan 8.210 nan 0.000 0.434 215 R N 6.706 127.277 120.500 0.118 0.000 2.352 215 R HA 0.208 4.536 4.340 -0.020 0.000 0.304 215 R C -1.644 174.776 176.300 0.200 0.000 1.104 215 R CA -0.702 55.475 56.100 0.129 0.000 0.991 215 R CB 0.997 31.365 30.300 0.113 0.000 1.140 215 R HN 0.697 nan 8.270 nan 0.000 0.540 216 Y N 4.405 124.745 120.300 0.066 0.000 2.526 216 Y HA -0.032 4.506 4.550 -0.020 0.000 0.330 216 Y C 0.778 176.704 175.900 0.043 0.000 1.156 216 Y CA 0.499 58.645 58.100 0.077 0.000 1.419 216 Y CB 0.864 39.306 38.460 -0.031 0.000 1.250 216 Y HN 0.516 nan 8.280 nan 0.000 0.540 217 M N 4.407 123.736 119.600 -0.452 0.000 2.461 217 M HA 0.321 4.789 4.480 -0.020 0.000 0.255 217 M C 0.748 176.753 176.300 -0.492 0.000 1.137 217 M CA 0.908 56.010 55.300 -0.331 0.000 1.086 217 M CB -0.446 32.031 32.600 -0.206 0.000 1.356 217 M HN 0.892 nan 8.290 nan 0.000 0.487 218 G N 0.877 109.042 108.800 -1.057 0.000 2.334 218 G HA2 0.053 4.001 3.960 -0.020 0.000 0.315 218 G HA3 0.053 4.001 3.960 -0.020 0.000 0.315 218 G C -1.267 173.278 174.900 -0.592 0.000 1.284 218 G CA -0.726 43.933 45.100 -0.735 0.000 0.985 218 G HN 0.245 nan 8.290 nan 0.000 0.504 219 E N 0.000 120.043 120.200 -0.262 0.000 2.725 219 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 219 E CA 0.000 56.211 56.400 -0.315 0.000 0.976 219 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440