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 3cws_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 2 Y N 2.225 122.559 120.300 0.057 0.000 2.376 2 Y HA 0.790 5.341 4.550 0.002 0.000 0.325 2 Y C 0.780 176.680 175.900 -0.000 0.000 1.199 2 Y CA -0.034 58.083 58.100 0.029 0.000 1.206 2 Y CB 1.627 40.103 38.460 0.028 0.000 1.229 2 Y HN 0.237 nan 8.280 nan 0.000 0.480 3 T N 1.169 115.807 114.554 0.140 0.000 2.886 3 T HA 0.779 5.130 4.350 0.002 0.000 0.292 3 T C -1.271 173.428 174.700 -0.002 0.000 1.012 3 T CA -0.858 61.220 62.100 -0.036 0.000 0.982 3 T CB 0.804 69.584 68.868 -0.147 0.000 1.018 3 T HN 0.499 nan 8.240 nan 0.000 0.451 4 L N 3.428 124.641 121.223 -0.015 0.000 2.409 4 L HA 0.512 4.854 4.340 0.002 0.000 0.272 4 L C -0.287 176.621 176.870 0.063 0.000 0.980 4 L CA -1.095 53.775 54.840 0.051 0.000 0.826 4 L CB 2.013 44.140 42.059 0.113 0.000 1.268 4 L HN 0.914 nan 8.230 nan 0.000 0.407 5 N N 1.156 119.885 118.700 0.048 0.000 2.458 5 N HA 0.615 5.357 4.740 0.002 0.000 0.271 5 N C -0.886 174.737 175.510 0.189 0.000 1.210 5 N CA -0.560 52.502 53.050 0.020 0.000 0.978 5 N CB 1.138 39.613 38.487 -0.020 0.000 1.206 5 N HN 0.498 nan 8.380 nan 0.000 0.536 6 W N -1.925 119.459 121.300 0.140 0.000 3.060 6 W HA 0.550 5.211 4.660 0.002 0.000 0.346 6 W C -1.601 174.927 176.519 0.015 0.000 1.194 6 W CA -0.869 56.551 57.345 0.125 0.000 1.105 6 W CB 0.696 30.296 29.460 0.233 0.000 1.487 6 W HN 0.261 nan 8.180 nan 0.000 0.592 7 Q N 1.452 121.509 119.800 0.428 0.000 2.307 7 Q HA 0.426 4.767 4.340 0.002 0.000 0.262 7 Q C -2.376 173.834 176.000 0.349 0.000 0.961 7 Q CA -2.132 53.759 55.803 0.147 0.000 0.882 7 Q CB 1.342 30.102 28.738 0.036 0.000 1.264 7 Q HN 0.159 nan 8.270 nan 0.000 0.446 8 P HA 0.189 nan 4.420 nan 0.000 0.272 8 P C -2.302 175.059 177.300 0.101 0.000 1.223 8 P CA -0.933 62.327 63.100 0.265 0.000 0.784 8 P CB 0.104 31.907 31.700 0.171 0.000 0.923 9 P HA 0.241 nan 4.420 nan 0.000 0.284 9 P C -1.701 175.643 177.300 0.074 0.000 1.258 9 P CA -0.234 62.940 63.100 0.124 0.000 0.824 9 P CB 0.735 32.461 31.700 0.044 0.000 1.038 10 Y N 0.952 121.227 120.300 -0.041 0.000 2.329 10 Y HA 0.216 4.767 4.550 0.002 0.000 0.328 10 Y C -0.342 175.334 175.900 -0.374 0.000 0.992 10 Y CA -1.046 56.808 58.100 -0.410 0.000 1.151 10 Y CB 1.137 39.000 38.460 -0.996 0.000 1.150 10 Y HN 0.270 nan 8.280 nan 0.000 0.450 11 D N 5.219 125.503 120.400 -0.193 0.000 2.508 11 D HA -0.012 4.629 4.640 0.002 0.000 0.224 11 D C 0.408 176.768 176.300 0.099 0.000 1.171 11 D CA 0.164 54.161 54.000 -0.006 0.000 1.006 11 D CB 0.036 40.797 40.800 -0.066 0.000 1.073 11 D HN 0.770 nan 8.370 nan 0.000 0.513 12 W N 1.465 122.904 121.300 0.232 0.000 2.374 12 W HA -0.163 4.497 4.660 0.001 0.000 0.288 12 W C 2.714 179.297 176.519 0.106 0.000 1.218 12 W CA 0.588 57.998 57.345 0.109 0.000 1.245 12 W CB -0.146 29.250 29.460 -0.107 0.000 1.126 12 W HN 0.297 nan 8.180 nan 0.000 0.545 13 S N -0.645 115.251 115.700 0.328 0.000 2.382 13 S HA -0.262 4.209 4.470 0.002 0.000 0.228 13 S C 1.514 176.237 174.600 0.204 0.000 1.027 13 S CA 1.602 59.943 58.200 0.235 0.000 0.991 13 S CB -0.611 62.709 63.200 0.200 0.000 0.823 13 S HN 0.441 nan 8.310 nan 0.000 0.469 14 W N 1.158 122.482 121.300 0.040 0.000 2.409 14 W HA 0.001 4.663 4.660 0.003 0.000 0.299 14 W C 2.098 178.605 176.519 -0.020 0.000 1.203 14 W CA 1.501 58.830 57.345 -0.027 0.000 1.298 14 W CB -0.485 28.897 29.460 -0.130 0.000 1.127 14 W HN 0.362 nan 8.180 nan 0.000 0.528 15 M N 0.599 120.189 119.600 -0.016 0.000 2.067 15 M HA -0.156 4.325 4.480 0.002 0.000 0.260 15 M C 1.999 178.251 176.300 -0.080 0.000 1.069 15 M CA 2.028 57.218 55.300 -0.183 0.000 1.117 15 M CB -1.143 31.490 32.600 0.056 0.000 1.334 15 M HN 0.117 nan 8.290 nan 0.000 0.407 16 L N -0.812 120.470 121.223 0.100 0.000 2.083 16 L HA -0.097 4.244 4.340 0.002 0.000 0.209 16 L C 2.475 179.362 176.870 0.028 0.000 1.083 16 L CA 1.221 56.134 54.840 0.123 0.000 0.752 16 L CB -1.617 40.542 42.059 0.166 0.000 0.899 16 L HN 0.558 nan 8.230 nan 0.000 0.433 17 G N -0.224 108.554 108.800 -0.037 0.000 2.418 17 G HA2 -0.331 3.631 3.960 0.002 0.000 0.217 17 G HA3 -0.331 3.631 3.960 0.002 0.000 0.217 17 G C 1.483 176.306 174.900 -0.129 0.000 1.158 17 G CA 0.630 45.689 45.100 -0.069 0.000 0.771 17 G HN 0.302 nan 8.290 nan 0.000 0.545 18 F N 1.227 120.902 119.950 -0.458 0.000 2.102 18 F HA 0.050 4.577 4.527 0.001 0.000 0.298 18 F C 2.396 178.047 175.800 -0.248 0.000 1.105 18 F CA 1.231 58.947 58.000 -0.473 0.000 1.239 18 F CB -0.188 38.267 39.000 -0.908 0.000 0.991 18 F HN 0.033 nan 8.300 nan 0.000 0.474 19 L N -0.232 121.043 121.223 0.086 0.000 2.217 19 L HA -0.098 4.243 4.340 0.002 0.000 0.211 19 L C 2.699 179.585 176.870 0.026 0.000 1.107 19 L CA 0.788 55.669 54.840 0.068 0.000 0.783 19 L CB -1.131 40.958 42.059 0.049 0.000 0.919 19 L HN 0.263 nan 8.230 nan 0.000 0.442 20 A N 0.376 123.198 122.820 0.002 0.000 1.898 20 A HA -0.120 4.201 4.320 0.002 0.000 0.216 20 A C 2.514 180.072 177.584 -0.044 0.000 1.181 20 A CA 1.607 53.645 52.037 0.001 0.000 0.620 20 A CB -0.550 18.448 19.000 -0.003 0.000 0.819 20 A HN 0.367 nan 8.150 nan 0.000 0.442 21 A N -0.556 122.197 122.820 -0.111 0.000 2.066 21 A HA -0.044 4.277 4.320 0.002 0.000 0.218 21 A C 2.071 179.575 177.584 -0.133 0.000 1.157 21 A CA 1.214 53.174 52.037 -0.129 0.000 0.670 21 A CB -0.269 18.622 19.000 -0.181 0.000 0.804 21 A HN 0.538 nan 8.150 nan 0.000 0.453 22 R N -0.541 119.868 120.500 -0.151 0.000 2.362 22 R HA 0.358 4.699 4.340 0.002 0.000 0.227 22 R C 0.564 176.859 176.300 -0.008 0.000 0.905 22 R CA 0.314 56.351 56.100 -0.105 0.000 1.067 22 R CB 0.119 30.314 30.300 -0.174 0.000 1.078 22 R HN 0.372 nan 8.270 nan 0.000 0.516 23 A N 1.413 124.244 122.820 0.018 0.000 2.546 23 A HA 0.186 4.507 4.320 0.002 0.000 0.243 23 A C 0.263 177.887 177.584 0.065 0.000 1.063 23 A CA 0.001 52.081 52.037 0.071 0.000 0.757 23 A CB 0.377 19.420 19.000 0.072 0.000 0.991 23 A HN 0.027 nan 8.150 nan 0.000 0.503 24 V N 3.825 123.800 119.914 0.102 0.000 2.383 24 V HA 0.174 4.295 4.120 0.002 0.000 0.275 24 V C 0.675 176.825 176.094 0.093 0.000 1.036 24 V CA -0.381 61.985 62.300 0.111 0.000 0.889 24 V CB 1.059 32.995 31.823 0.189 0.000 0.985 24 V HN 0.949 nan 8.190 nan 0.000 0.459 25 S N 3.859 119.592 115.700 0.055 0.000 2.558 25 S HA 0.129 4.600 4.470 0.002 0.000 0.293 25 S C 1.188 175.811 174.600 0.040 0.000 1.292 25 S CA 0.489 58.706 58.200 0.029 0.000 1.063 25 S CB 0.501 63.706 63.200 0.007 0.000 0.831 25 S HN 1.094 nan 8.310 nan 0.000 0.499 26 S N 0.066 115.772 115.700 0.010 0.000 2.524 26 S HA -0.170 4.302 4.470 0.002 0.000 0.254 26 S C 0.975 175.672 174.600 0.163 0.000 1.258 26 S CA 1.076 59.284 58.200 0.014 0.000 1.448 26 S CB -1.262 61.952 63.200 0.024 0.000 1.806 26 S HN 0.548 nan 8.310 nan 0.000 0.630 27 V N 0.611 120.647 119.914 0.203 0.000 2.806 27 V HA 0.227 4.348 4.120 0.002 0.000 0.239 27 V C 0.708 176.970 176.094 0.281 0.000 1.113 27 V CA 1.035 63.503 62.300 0.280 0.000 1.137 27 V CB 0.238 32.219 31.823 0.264 0.000 0.865 27 V HN 0.520 nan 8.190 nan 0.000 0.482 28 E N -0.421 119.894 120.200 0.192 0.000 2.336 28 E HA 0.626 4.977 4.350 0.002 0.000 0.267 28 E C -1.257 175.376 176.600 0.054 0.000 0.906 28 E CA -0.494 55.953 56.400 0.077 0.000 0.781 28 E CB 2.174 31.904 29.700 0.050 0.000 1.261 28 E HN 0.087 nan 8.360 nan 0.000 0.436 29 T N 0.902 115.424 114.554 -0.054 0.000 2.881 29 T HA 0.419 4.771 4.350 0.002 0.000 0.291 29 T C -0.968 173.615 174.700 -0.195 0.000 0.990 29 T CA -0.643 61.419 62.100 -0.063 0.000 0.976 29 T CB 1.106 69.994 68.868 0.034 0.000 0.970 29 T HN 0.204 nan 8.240 nan 0.000 0.438 30 V N 2.044 121.878 119.914 -0.134 0.000 2.531 30 V HA 0.942 5.064 4.120 0.002 0.000 0.301 30 V C 0.024 176.000 176.094 -0.196 0.000 1.034 30 V CA -0.789 61.437 62.300 -0.125 0.000 0.865 30 V CB 1.374 33.246 31.823 0.083 0.000 0.995 30 V HN 1.111 nan 8.190 nan 0.000 0.424 31 A N 2.352 124.969 122.820 -0.337 0.000 2.437 31 A HA 0.731 5.052 4.320 0.002 0.000 0.288 31 A C 0.368 177.919 177.584 -0.055 0.000 1.201 31 A CA -0.444 51.475 52.037 -0.197 0.000 0.795 31 A CB 1.081 19.940 19.000 -0.234 0.000 1.359 31 A HN 0.663 nan 8.150 nan 0.000 0.435 32 D N 0.299 120.717 120.400 0.030 0.000 2.310 32 D HA -0.057 4.585 4.640 0.002 0.000 0.212 32 D C 1.597 177.947 176.300 0.083 0.000 0.965 32 D CA 1.999 56.039 54.000 0.066 0.000 0.879 32 D CB 0.081 40.924 40.800 0.073 0.000 0.921 32 D HN 0.498 nan 8.370 nan 0.000 0.510 33 S N -1.571 114.203 115.700 0.123 0.000 2.666 33 S HA 0.191 4.662 4.470 0.002 0.000 0.239 33 S C 0.082 174.800 174.600 0.197 0.000 1.031 33 S CA -0.708 57.569 58.200 0.129 0.000 1.015 33 S CB 0.099 63.380 63.200 0.134 0.000 0.981 33 S HN 0.287 nan 8.310 nan 0.000 0.547 34 Y N -1.545 118.759 120.300 0.006 0.000 2.677 34 Y HA 0.738 5.289 4.550 0.001 0.000 0.334 34 Y C -1.891 174.103 175.900 0.157 0.000 1.196 34 Y CA -2.336 55.780 58.100 0.027 0.000 1.059 34 Y CB 0.325 38.790 38.460 0.009 0.000 1.315 34 Y HN 0.058 nan 8.280 nan 0.000 0.455 35 Y N 1.902 122.231 120.300 0.047 0.000 2.409 35 Y HA 0.908 5.459 4.550 0.002 0.000 0.343 35 Y C -1.286 174.715 175.900 0.169 0.000 0.973 35 Y CA -0.848 57.288 58.100 0.059 0.000 1.064 35 Y CB 1.887 40.517 38.460 0.284 0.000 1.207 35 Y HN 1.116 nan 8.280 nan 0.000 0.452 36 A N 6.642 129.143 122.820 -0.532 0.000 2.488 36 A HA 0.916 5.238 4.320 0.002 0.000 0.298 36 A C -1.442 175.852 177.584 -0.484 0.000 1.044 36 A CA -0.885 50.977 52.037 -0.293 0.000 0.693 36 A CB 1.606 20.663 19.000 0.095 0.000 1.272 36 A HN 0.948 nan 8.150 nan 0.000 0.402 37 R N -0.117 120.124 120.500 -0.432 0.000 2.716 37 R HA 0.715 5.056 4.340 0.002 0.000 0.271 37 R C -0.584 175.428 176.300 -0.480 0.000 1.028 37 R CA -0.173 55.695 56.100 -0.386 0.000 0.883 37 R CB 0.940 31.102 30.300 -0.229 0.000 1.250 37 R HN 0.976 nan 8.270 nan 0.000 0.465 38 S N 1.093 116.551 115.700 -0.403 0.000 2.580 38 S HA 0.574 5.046 4.470 0.002 0.000 0.274 38 S C -0.244 174.298 174.600 -0.096 0.000 1.329 38 S CA -0.677 57.344 58.200 -0.297 0.000 1.036 38 S CB 1.132 64.278 63.200 -0.090 0.000 0.919 38 S HN 0.540 nan 8.310 nan 0.000 0.515 39 L N 1.149 122.335 121.223 -0.062 0.000 2.455 39 L HA 0.818 5.159 4.340 0.002 0.000 0.264 39 L C -0.971 175.929 176.870 0.049 0.000 0.968 39 L CA -0.602 54.244 54.840 0.010 0.000 0.827 39 L CB 1.633 43.691 42.059 -0.002 0.000 1.317 39 L HN 1.087 nan 8.230 nan 0.000 0.407 40 A N 4.139 127.009 122.820 0.083 0.000 2.374 40 A HA 0.818 5.139 4.320 0.002 0.000 0.305 40 A C -1.618 176.030 177.584 0.107 0.000 1.053 40 A CA -0.498 51.600 52.037 0.103 0.000 0.726 40 A CB 1.754 20.821 19.000 0.111 0.000 1.229 40 A HN 0.568 nan 8.150 nan 0.000 0.431 41 V N 3.320 123.312 119.914 0.132 0.000 2.357 41 V HA 0.627 4.749 4.120 0.002 0.000 0.281 41 V C 1.003 177.194 176.094 0.161 0.000 1.015 41 V CA 0.600 62.982 62.300 0.137 0.000 0.827 41 V CB 0.049 31.954 31.823 0.136 0.000 1.018 41 V HN 2.157 nan 8.190 nan 0.000 0.432 42 G N 4.786 113.644 108.800 0.096 0.000 2.561 42 G HA2 -0.235 3.727 3.960 0.002 0.000 0.289 42 G HA3 -0.235 3.727 3.960 0.002 0.000 0.289 42 G C 0.505 175.402 174.900 -0.005 0.000 1.169 42 G CA 0.485 45.612 45.100 0.045 0.000 0.980 42 G HN 0.559 nan 8.290 nan 0.000 0.550 43 E N 0.464 120.587 120.200 -0.127 0.000 2.474 43 E HA 0.212 4.564 4.350 0.002 0.000 0.195 43 E C -0.079 176.386 176.600 -0.224 0.000 1.039 43 E CA 0.110 56.398 56.400 -0.187 0.000 0.881 43 E CB 0.211 29.756 29.700 -0.259 0.000 0.970 43 E HN 0.438 nan 8.360 nan 0.000 0.486 44 Y N 0.968 121.290 120.300 0.037 0.000 2.336 44 Y HA 0.318 4.882 4.550 0.023 0.000 0.335 44 Y C 0.767 176.693 175.900 0.043 0.000 1.046 44 Y CA -0.084 58.040 58.100 0.040 0.000 1.198 44 Y CB 0.771 39.252 38.460 0.034 0.000 1.182 44 Y HN -0.293 nan 8.280 nan 0.000 0.502 45 R N 1.261 121.877 120.500 0.194 0.000 2.837 45 R HA 0.850 5.192 4.340 0.002 0.000 0.271 45 R C -0.327 176.044 176.300 0.119 0.000 0.993 45 R CA -0.896 55.282 56.100 0.131 0.000 0.931 45 R CB 2.524 32.889 30.300 0.108 0.000 1.206 45 R HN 0.873 nan 8.270 nan 0.000 0.474 46 G N 0.022 108.852 108.800 0.051 0.000 2.336 46 G HA2 0.296 4.257 3.960 0.002 0.000 0.286 46 G HA3 0.296 4.257 3.960 0.002 0.000 0.286 46 G C -1.920 172.842 174.900 -0.230 0.000 1.269 46 G CA -0.620 44.467 45.100 -0.022 0.000 0.873 46 G HN 0.345 nan 8.290 nan 0.000 0.494 47 V N -0.144 119.505 119.914 -0.442 0.000 2.628 47 V HA 0.702 4.823 4.120 0.002 0.000 0.306 47 V C -0.137 175.764 176.094 -0.322 0.000 1.045 47 V CA -0.659 61.295 62.300 -0.577 0.000 0.905 47 V CB 1.653 32.872 31.823 -1.007 0.000 0.997 47 V HN 0.719 nan 8.190 nan 0.000 0.436 48 V N 2.978 122.746 119.914 -0.244 0.000 2.495 48 V HA 0.573 4.695 4.120 0.002 0.000 0.298 48 V C -0.003 176.067 176.094 -0.039 0.000 1.031 48 V CA -0.333 61.920 62.300 -0.080 0.000 0.871 48 V CB 1.970 33.793 31.823 0.001 0.000 0.988 48 V HN 0.938 nan 8.190 nan 0.000 0.432 49 T N 3.932 118.509 114.554 0.039 0.000 2.812 49 T HA 0.719 5.070 4.350 0.002 0.000 0.282 49 T C -0.222 174.578 174.700 0.166 0.000 0.990 49 T CA -0.315 61.847 62.100 0.103 0.000 0.960 49 T CB 1.581 70.486 68.868 0.061 0.000 0.948 49 T HN 0.935 nan 8.240 nan 0.000 0.438 50 A N 3.962 126.927 122.820 0.241 0.000 2.304 50 A HA 0.823 5.145 4.320 0.002 0.000 0.314 50 A C -0.543 177.098 177.584 0.095 0.000 1.187 50 A CA -0.682 51.470 52.037 0.191 0.000 0.810 50 A CB 0.318 19.503 19.000 0.309 0.000 1.183 50 A HN 0.872 nan 8.150 nan 0.000 0.487 51 I N 4.877 125.455 120.570 0.015 0.000 2.420 51 I HA 0.314 4.486 4.170 0.002 0.000 0.282 51 I C -2.373 173.649 176.117 -0.159 0.000 1.019 51 I CA -2.115 59.157 61.300 -0.047 0.000 1.130 51 I CB 2.469 40.464 38.000 -0.009 0.000 1.262 51 I HN 0.442 nan 8.210 nan 0.000 0.454 52 P HA 0.095 nan 4.420 nan 0.000 0.281 52 P C -1.008 176.151 177.300 -0.236 0.000 1.252 52 P CA -0.063 62.620 63.100 -0.696 0.000 0.778 52 P CB 1.458 31.920 31.700 -2.063 0.000 0.895 53 D N 4.042 124.478 120.400 0.060 0.000 2.479 53 D HA 0.119 4.761 4.640 0.002 0.000 0.247 53 D C 1.412 177.800 176.300 0.147 0.000 1.119 53 D CA -0.624 53.434 54.000 0.095 0.000 0.922 53 D CB -0.010 40.913 40.800 0.205 0.000 1.014 53 D HN -0.016 nan 8.370 nan 0.000 0.510 54 I N 2.262 122.957 120.570 0.210 0.000 2.087 54 I HA -0.326 3.846 4.170 0.002 0.000 0.240 54 I C 2.406 178.619 176.117 0.161 0.000 1.054 54 I CA 1.416 62.923 61.300 0.346 0.000 1.311 54 I CB -1.714 36.449 38.000 0.271 0.000 1.024 54 I HN 0.445 nan 8.210 nan 0.000 0.402 55 A N 1.280 124.140 122.820 0.068 0.000 1.893 55 A HA -0.269 4.052 4.320 0.002 0.000 0.222 55 A C 2.308 179.825 177.584 -0.111 0.000 1.309 55 A CA 2.355 54.392 52.037 -0.001 0.000 0.681 55 A CB -0.830 18.158 19.000 -0.019 0.000 0.842 55 A HN 0.481 nan 8.150 nan 0.000 0.468 56 R N -0.689 119.688 120.500 -0.205 0.000 2.356 56 R HA 0.091 4.432 4.340 0.002 0.000 0.234 56 R C -0.081 175.689 176.300 -0.884 0.000 0.929 56 R CA 0.545 56.360 56.100 -0.474 0.000 1.084 56 R CB -0.301 29.805 30.300 -0.324 0.000 1.105 56 R HN 0.994 nan 8.270 nan 0.000 0.515 57 H N -1.275 117.482 119.070 -0.522 0.000 2.394 57 H HA -0.190 4.368 4.556 0.002 0.000 0.322 57 H C -0.974 173.263 175.328 -1.819 0.000 1.012 57 H CA 1.006 56.174 56.048 -1.466 0.000 1.084 57 H CB -2.265 26.897 29.762 -0.999 0.000 1.597 57 H HN 0.085 nan 8.280 nan 0.000 0.375 58 T N 0.473 114.307 114.554 -1.200 0.000 2.916 58 T HA 0.532 4.884 4.350 0.002 0.000 0.305 58 T C -1.100 173.541 174.700 -0.099 0.000 1.119 58 T CA -0.993 60.794 62.100 -0.522 0.000 1.008 58 T CB 1.267 69.882 68.868 -0.421 0.000 1.129 58 T HN 0.479 nan 8.240 nan 0.000 0.480 59 L N 4.332 125.574 121.223 0.031 0.000 2.287 59 L HA 0.595 4.937 4.340 0.002 0.000 0.287 59 L C -0.917 175.853 176.870 -0.166 0.000 1.022 59 L CA -0.199 54.647 54.840 0.011 0.000 0.814 59 L CB 0.786 42.909 42.059 0.107 0.000 1.217 59 L HN 0.786 nan 8.230 nan 0.000 0.420 60 H N 5.768 124.832 119.070 -0.010 0.000 2.604 60 H HA 0.498 5.055 4.556 0.002 0.000 0.306 60 H C -0.531 174.826 175.328 0.049 0.000 1.075 60 H CA -0.322 55.735 56.048 0.015 0.000 1.357 60 H CB 0.839 30.586 29.762 -0.024 0.000 1.426 60 H HN 0.376 nan 8.280 nan 0.000 0.470 61 I N 3.041 123.725 120.570 0.189 0.000 2.362 61 I HA 0.166 4.337 4.170 0.002 0.000 0.289 61 I C 0.029 176.284 176.117 0.230 0.000 0.994 61 I CA -0.562 60.857 61.300 0.199 0.000 1.158 61 I CB 1.170 39.286 38.000 0.193 0.000 1.315 61 I HN 0.640 nan 8.210 nan 0.000 0.451 62 N N 6.921 125.718 118.700 0.163 0.000 2.362 62 N HA 0.632 5.374 4.740 0.002 0.000 0.298 62 N C -1.567 174.012 175.510 0.116 0.000 1.048 62 N CA -0.398 52.731 53.050 0.133 0.000 0.858 62 N CB 1.472 39.996 38.487 0.062 0.000 1.218 62 N HN 0.479 nan 8.380 nan 0.000 0.488 63 L N 1.940 123.247 121.223 0.140 0.000 2.362 63 L HA 0.482 4.823 4.340 0.002 0.000 0.275 63 L C 0.378 177.288 176.870 0.067 0.000 0.998 63 L CA -1.008 53.887 54.840 0.092 0.000 0.820 63 L CB 1.785 43.928 42.059 0.139 0.000 1.270 63 L HN 0.695 nan 8.230 nan 0.000 0.415 64 S N 1.764 117.471 115.700 0.012 0.000 2.589 64 S HA 0.232 4.703 4.470 0.002 0.000 0.265 64 S C 1.346 176.013 174.600 0.111 0.000 1.342 64 S CA 0.044 58.288 58.200 0.074 0.000 1.005 64 S CB 1.444 64.662 63.200 0.029 0.000 0.909 64 S HN 0.736 nan 8.310 nan 0.000 0.555 65 A N 2.266 125.173 122.820 0.146 0.000 1.948 65 A HA 0.021 4.342 4.320 0.002 0.000 0.220 65 A C 2.226 179.881 177.584 0.119 0.000 1.177 65 A CA 1.942 54.050 52.037 0.119 0.000 0.636 65 A CB -1.873 17.195 19.000 0.114 0.000 0.815 65 A HN 1.296 nan 8.150 nan 0.000 0.449 66 G N -0.934 107.957 108.800 0.151 0.000 2.498 66 G HA2 -0.010 3.951 3.960 0.002 0.000 0.219 66 G HA3 -0.010 3.951 3.960 0.002 0.000 0.219 66 G C 1.269 176.265 174.900 0.159 0.000 1.119 66 G CA 0.994 46.196 45.100 0.171 0.000 0.766 66 G HN 0.486 nan 8.290 nan 0.000 0.552 67 L N -0.360 120.915 121.223 0.085 0.000 2.664 67 L HA 0.240 4.581 4.340 0.002 0.000 0.233 67 L C 2.176 179.013 176.870 -0.055 0.000 1.113 67 L CA -0.146 54.708 54.840 0.023 0.000 0.896 67 L CB 0.192 42.265 42.059 0.024 0.000 1.163 67 L HN -0.017 nan 8.230 nan 0.000 0.497 68 E N 0.972 121.165 120.200 -0.012 0.000 2.130 68 E HA -0.199 4.152 4.350 0.002 0.000 0.196 68 E C -0.392 176.142 176.600 -0.109 0.000 0.998 68 E CA 1.480 57.876 56.400 -0.006 0.000 0.806 68 E CB -1.222 28.506 29.700 0.046 0.000 0.738 68 E HN 0.396 nan 8.360 nan 0.000 0.459 69 P HA -0.107 nan 4.420 nan 0.000 0.219 69 P C 0.896 177.954 177.300 -0.403 0.000 1.146 69 P CA 1.101 63.970 63.100 -0.386 0.000 0.808 69 P CB 0.099 31.348 31.700 -0.752 0.000 0.779 70 V N -5.683 113.995 119.914 -0.394 0.000 2.854 70 V HA 0.599 4.720 4.120 0.002 0.000 0.366 70 V C 1.497 177.498 176.094 -0.155 0.000 1.322 70 V CA -0.067 62.089 62.300 -0.240 0.000 1.243 70 V CB -0.499 31.207 31.823 -0.194 0.000 1.337 70 V HN -0.072 nan 8.190 nan 0.000 0.585 71 A N 1.637 124.363 122.820 -0.157 0.000 1.903 71 A HA -0.113 4.209 4.320 0.002 0.000 0.219 71 A C 2.470 179.900 177.584 -0.257 0.000 1.191 71 A CA 2.843 54.749 52.037 -0.219 0.000 0.638 71 A CB -0.812 18.035 19.000 -0.255 0.000 0.823 71 A HN 1.224 nan 8.150 nan 0.000 0.451 72 A N -0.526 122.178 122.820 -0.193 0.000 1.865 72 A HA -0.229 4.092 4.320 0.002 0.000 0.217 72 A C 1.961 179.486 177.584 -0.099 0.000 1.191 72 A CA 1.782 53.731 52.037 -0.146 0.000 0.623 72 A CB -0.670 18.276 19.000 -0.089 0.000 0.826 72 A HN 0.643 nan 8.150 nan 0.000 0.444 73 E N -0.764 119.393 120.200 -0.072 0.000 2.118 73 E HA -0.210 4.141 4.350 0.002 0.000 0.195 73 E C 2.161 178.740 176.600 -0.034 0.000 0.992 73 E CA 1.409 57.788 56.400 -0.036 0.000 0.804 73 E CB -0.403 29.289 29.700 -0.014 0.000 0.741 73 E HN 0.715 nan 8.360 nan 0.000 0.458 74 C N 0.724 119.991 119.300 -0.055 0.000 2.429 74 C HA -0.093 4.368 4.460 0.002 0.000 0.277 74 C C 2.688 177.659 174.990 -0.031 0.000 1.262 74 C CA 0.317 59.314 59.018 -0.036 0.000 1.733 74 C CB -0.997 26.715 27.740 -0.048 0.000 2.010 74 C HN 0.386 nan 8.230 nan 0.000 0.483 75 L N 1.195 122.368 121.223 -0.084 0.000 2.046 75 L HA -0.165 4.177 4.340 0.002 0.000 0.208 75 L C 2.923 179.794 176.870 0.003 0.000 1.077 75 L CA 1.691 56.497 54.840 -0.056 0.000 0.747 75 L CB -0.875 41.103 42.059 -0.135 0.000 0.896 75 L HN 0.335 nan 8.230 nan 0.000 0.432 76 A N 0.106 122.919 122.820 -0.012 0.000 1.933 76 A HA -0.220 4.101 4.320 0.002 0.000 0.218 76 A C 2.320 179.913 177.584 0.015 0.000 1.175 76 A CA 1.682 53.724 52.037 0.008 0.000 0.628 76 A CB -0.330 18.669 19.000 -0.002 0.000 0.814 76 A HN 0.332 nan 8.150 nan 0.000 0.444 77 K N -1.114 119.291 120.400 0.008 0.000 2.057 77 K HA -0.071 4.250 4.320 0.002 0.000 0.206 77 K C 2.065 178.662 176.600 -0.005 0.000 1.050 77 K CA 1.413 57.698 56.287 -0.002 0.000 0.935 77 K CB -0.236 32.265 32.500 0.001 0.000 0.715 77 K HN 0.339 nan 8.250 nan 0.000 0.439 78 M N 0.819 120.450 119.600 0.052 0.000 2.086 78 M HA -0.138 4.344 4.480 0.002 0.000 0.261 78 M C 2.521 178.928 176.300 0.179 0.000 1.067 78 M CA 1.799 57.179 55.300 0.133 0.000 1.116 78 M CB -1.293 31.465 32.600 0.264 0.000 1.348 78 M HN 0.172 nan 8.290 nan 0.000 0.407 79 S N 0.176 115.970 115.700 0.157 0.000 2.383 79 S HA -0.144 4.327 4.470 0.002 0.000 0.229 79 S C 2.067 176.727 174.600 0.099 0.000 1.030 79 S CA 1.051 59.352 58.200 0.169 0.000 1.002 79 S CB -0.434 62.838 63.200 0.120 0.000 0.829 79 S HN 0.481 nan 8.310 nan 0.000 0.467 80 R N 0.086 120.598 120.500 0.020 0.000 2.093 80 R HA 0.173 4.515 4.340 0.002 0.000 0.224 80 R C 2.398 178.627 176.300 -0.119 0.000 1.101 80 R CA 1.079 57.157 56.100 -0.035 0.000 0.979 80 R CB -0.554 29.719 30.300 -0.046 0.000 0.877 80 R HN 0.458 nan 8.270 nan 0.000 0.441 81 L N -0.078 121.018 121.223 -0.211 0.000 2.093 81 L HA -0.061 4.281 4.340 0.002 0.000 0.208 81 L C 1.074 177.633 176.870 -0.519 0.000 1.085 81 L CA 1.810 56.379 54.840 -0.451 0.000 0.755 81 L CB -0.132 41.506 42.059 -0.701 0.000 0.904 81 L HN -0.021 nan 8.230 nan 0.000 0.435 82 F N -0.144 119.797 119.950 -0.015 0.000 2.641 82 F HA 0.244 4.772 4.527 0.003 0.000 0.302 82 F C 0.743 176.560 175.800 0.028 0.000 1.098 82 F CA -0.462 57.550 58.000 0.020 0.000 1.318 82 F CB -0.806 38.280 39.000 0.143 0.000 1.035 82 F HN 0.089 nan 8.300 nan 0.000 0.551 83 D N 1.144 121.606 120.400 0.104 0.000 2.704 83 D HA -0.229 4.412 4.640 0.002 0.000 0.232 83 D C 0.846 177.224 176.300 0.129 0.000 1.183 83 D CA 0.406 54.442 54.000 0.060 0.000 0.647 83 D CB -0.904 39.881 40.800 -0.026 0.000 1.013 83 D HN 0.366 nan 8.370 nan 0.000 0.415 84 L N -0.023 121.329 121.223 0.215 0.000 2.551 84 L HA -0.112 4.230 4.340 0.002 0.000 0.228 84 L C 2.420 179.403 176.870 0.188 0.000 1.153 84 L CA 0.979 55.985 54.840 0.277 0.000 0.851 84 L CB -0.330 41.916 42.059 0.311 0.000 0.959 84 L HN 0.310 nan 8.230 nan 0.000 0.451 85 Q N -0.643 119.226 119.800 0.116 0.000 2.354 85 Q HA -0.022 4.320 4.340 0.002 0.000 0.203 85 Q C 1.195 177.214 176.000 0.031 0.000 0.933 85 Q CA 0.190 56.038 55.803 0.075 0.000 0.901 85 Q CB -0.797 27.980 28.738 0.064 0.000 1.007 85 Q HN 0.322 nan 8.270 nan 0.000 0.495 86 C N 2.659 121.960 119.300 0.002 0.000 2.563 86 C HA 0.157 4.618 4.460 0.002 0.000 0.411 86 C C 0.119 175.023 174.990 -0.142 0.000 1.386 86 C CA -0.182 58.771 59.018 -0.108 0.000 1.703 86 C CB -0.815 26.825 27.740 -0.168 0.000 2.596 86 C HN 0.600 nan 8.230 nan 0.000 0.605 87 N N 7.112 125.678 118.700 -0.223 0.000 2.609 87 N HA 0.303 5.045 4.740 0.002 0.000 0.234 87 N C -1.191 174.134 175.510 -0.309 0.000 1.001 87 N CA -2.063 50.869 53.050 -0.196 0.000 0.926 87 N CB 1.350 39.745 38.487 -0.153 0.000 1.130 87 N HN 0.544 nan 8.380 nan 0.000 0.510 88 P HA -0.177 nan 4.420 nan 0.000 0.220 88 P C 0.738 177.866 177.300 -0.286 0.000 1.144 88 P CA 1.242 64.138 63.100 -0.339 0.000 0.800 88 P CB 0.666 32.211 31.700 -0.259 0.000 0.772 89 Q N -0.226 119.450 119.800 -0.207 0.000 2.016 89 Q HA -0.075 4.266 4.340 0.002 0.000 0.200 89 Q C 2.468 178.363 176.000 -0.176 0.000 0.978 89 Q CA 1.225 56.935 55.803 -0.155 0.000 0.833 89 Q CB -0.544 28.134 28.738 -0.101 0.000 0.895 89 Q HN 0.272 nan 8.270 nan 0.000 0.427 90 I N 0.120 120.566 120.570 -0.206 0.000 2.264 90 I HA -0.254 3.917 4.170 0.002 0.000 0.248 90 I C 2.051 177.962 176.117 -0.343 0.000 1.111 90 I CA 0.848 62.033 61.300 -0.192 0.000 1.382 90 I CB -0.242 37.655 38.000 -0.172 0.000 1.060 90 I HN 0.067 nan 8.210 nan 0.000 0.418 91 V N 0.759 120.314 119.914 -0.598 0.000 2.302 91 V HA -0.158 3.963 4.120 0.002 0.000 0.243 91 V C 2.093 177.959 176.094 -0.379 0.000 1.036 91 V CA 1.618 63.459 62.300 -0.764 0.000 1.020 91 V CB -0.760 30.407 31.823 -1.092 0.000 0.657 91 V HN 0.401 nan 8.190 nan 0.000 0.453 92 N N 1.262 119.768 118.700 -0.324 0.000 2.223 92 N HA -0.090 4.651 4.740 0.002 0.000 0.185 92 N C 1.660 177.094 175.510 -0.126 0.000 1.016 92 N CA 1.526 54.444 53.050 -0.220 0.000 0.863 92 N CB -0.399 37.968 38.487 -0.201 0.000 0.983 92 N HN 0.533 nan 8.380 nan 0.000 0.429 93 G N -0.845 107.891 108.800 -0.107 0.000 3.332 93 G HA2 0.364 4.326 3.960 0.002 0.000 0.242 93 G HA3 0.364 4.326 3.960 0.002 0.000 0.242 93 G C 0.781 175.693 174.900 0.019 0.000 1.276 93 G CA 0.514 45.590 45.100 -0.039 0.000 0.988 93 G HN 0.377 nan 8.290 nan 0.000 0.517 94 A N -0.842 122.001 122.820 0.039 0.000 2.377 94 A HA 0.364 4.686 4.320 0.002 0.000 0.174 94 A C 1.614 179.316 177.584 0.197 0.000 1.663 94 A CA -0.071 52.062 52.037 0.160 0.000 1.219 94 A CB 0.162 19.352 19.000 0.316 0.000 1.499 94 A HN 0.231 nan 8.150 nan 0.000 0.481 95 L N -0.391 120.893 121.223 0.102 0.000 2.513 95 L HA 0.344 4.686 4.340 0.002 0.000 0.222 95 L C 1.650 178.588 176.870 0.114 0.000 1.096 95 L CA 0.659 55.571 54.840 0.120 0.000 0.857 95 L CB -0.191 41.819 42.059 -0.082 0.000 1.026 95 L HN 0.632 nan 8.230 nan 0.000 0.469 96 G N 2.137 110.969 108.800 0.054 0.000 2.528 96 G HA2 -0.391 3.571 3.960 0.002 0.000 0.262 96 G HA3 -0.391 3.571 3.960 0.002 0.000 0.262 96 G C 0.768 175.674 174.900 0.010 0.000 1.200 96 G CA 0.443 45.574 45.100 0.052 0.000 0.951 96 G HN 0.478 nan 8.290 nan 0.000 0.566 97 R N 0.417 120.947 120.500 0.050 0.000 2.280 97 R HA 0.238 4.579 4.340 0.002 0.000 0.207 97 R C 2.535 178.851 176.300 0.027 0.000 1.043 97 R CA 1.588 57.707 56.100 0.032 0.000 1.006 97 R CB -0.255 30.082 30.300 0.062 0.000 0.885 97 R HN 0.688 nan 8.270 nan 0.000 0.467 98 L N 1.330 122.589 121.223 0.059 0.000 2.042 98 L HA 0.022 4.364 4.340 0.002 0.000 0.210 98 L C 1.117 177.818 176.870 -0.281 0.000 1.076 98 L CA 2.148 56.999 54.840 0.017 0.000 0.749 98 L CB -0.581 41.491 42.059 0.022 0.000 0.893 98 L HN 0.305 nan 8.230 nan 0.000 0.432 99 G N -2.106 106.406 108.800 -0.481 0.000 4.477 99 G HA2 0.529 4.491 3.960 0.002 0.000 0.319 99 G HA3 0.529 4.491 3.960 0.002 0.000 0.319 99 G C 0.320 174.974 174.900 -0.410 0.000 1.391 99 G CA 0.253 44.783 45.100 -0.951 0.000 1.261 99 G HN 0.521 nan 8.290 nan 0.000 0.556 100 A N 0.521 123.211 122.820 -0.216 0.000 2.066 100 A HA 0.644 4.965 4.320 0.002 0.000 0.198 100 A C 2.213 179.759 177.584 -0.063 0.000 1.405 100 A CA 1.272 53.244 52.037 -0.109 0.000 0.973 100 A CB 0.034 19.001 19.000 -0.056 0.000 1.026 100 A HN 0.791 nan 8.150 nan 0.000 0.474 101 A N 0.473 123.269 122.820 -0.039 0.000 2.066 101 A HA 0.105 4.426 4.320 0.002 0.000 0.218 101 A C 1.136 178.710 177.584 -0.015 0.000 1.157 101 A CA 0.823 52.858 52.037 -0.004 0.000 0.670 101 A CB -0.134 18.886 19.000 0.032 0.000 0.804 101 A HN 0.463 nan 8.150 nan 0.000 0.453 102 R N -0.774 119.705 120.500 -0.034 0.000 2.818 102 R HA 0.215 4.557 4.340 0.002 0.000 0.258 102 R C -2.667 173.588 176.300 -0.075 0.000 1.797 102 R CA -1.177 54.875 56.100 -0.079 0.000 1.532 102 R CB 0.622 30.824 30.300 -0.164 0.000 1.413 102 R HN 0.122 nan 8.270 nan 0.000 0.622 103 P HA -0.032 nan 4.420 nan 0.000 0.237 103 P C 0.794 177.976 177.300 -0.197 0.000 1.178 103 P CA 0.828 63.849 63.100 -0.132 0.000 0.766 103 P CB 0.441 32.071 31.700 -0.117 0.000 0.876 104 G N 0.151 108.818 108.800 -0.221 0.000 3.088 104 G HA2 0.065 4.027 3.960 0.002 0.000 0.217 104 G HA3 0.065 4.027 3.960 0.002 0.000 0.217 104 G C 0.494 175.087 174.900 -0.511 0.000 1.159 104 G CA -0.089 44.827 45.100 -0.307 0.000 0.760 104 G HN 0.188 nan 8.290 nan 0.000 0.550 105 L N 1.654 122.551 121.223 -0.544 0.000 2.525 105 L HA 0.362 4.703 4.340 0.002 0.000 0.278 105 L C -0.388 176.092 176.870 -0.651 0.000 1.218 105 L CA 0.301 54.631 54.840 -0.851 0.000 0.878 105 L CB 0.151 41.575 42.059 -1.059 0.000 1.127 105 L HN 0.036 nan 8.230 nan 0.000 0.492 106 R N 3.937 124.125 120.500 -0.521 0.000 2.867 106 R HA 0.454 4.795 4.340 0.002 0.000 0.268 106 R C -1.209 175.019 176.300 -0.120 0.000 1.014 106 R CA -1.226 54.698 56.100 -0.294 0.000 0.946 106 R CB 1.303 31.296 30.300 -0.512 0.000 1.208 106 R HN 0.593 nan 8.270 nan 0.000 0.477 107 L N 3.712 124.867 121.223 -0.114 0.000 2.342 107 L HA 0.335 4.676 4.340 0.002 0.000 0.285 107 L C -2.282 174.425 176.870 -0.271 0.000 1.095 107 L CA -1.665 53.014 54.840 -0.268 0.000 0.843 107 L CB 0.431 42.246 42.059 -0.407 0.000 1.201 107 L HN 0.275 nan 8.230 nan 0.000 0.445 108 P HA 0.219 nan 4.420 nan 0.000 0.269 108 P C 0.150 177.249 177.300 -0.335 0.000 1.252 108 P CA -0.002 62.838 63.100 -0.433 0.000 0.780 108 P CB 0.866 32.060 31.700 -0.843 0.000 0.829 109 G N 2.470 111.090 108.800 -0.300 0.000 2.975 109 G HA2 0.495 4.457 3.960 0.002 0.000 0.159 109 G HA3 0.495 4.457 3.960 0.002 0.000 0.159 109 G C -0.324 174.414 174.900 -0.270 0.000 1.525 109 G CA -0.043 44.892 45.100 -0.274 0.000 1.075 109 G HN 0.668 nan 8.290 nan 0.000 0.574 110 C N -3.861 115.293 119.300 -0.244 0.000 3.320 110 C HA 0.679 5.140 4.460 0.002 0.000 0.335 110 C C 0.892 175.780 174.990 -0.171 0.000 1.430 110 C CA -0.134 58.755 59.018 -0.214 0.000 1.271 110 C CB 1.135 28.751 27.740 -0.207 0.000 1.609 110 C HN 0.708 nan 8.230 nan 0.000 0.457 111 V N 0.567 120.402 119.914 -0.131 0.000 3.565 111 V HA 0.276 4.397 4.120 0.002 0.000 0.260 111 V C -0.052 176.020 176.094 -0.037 0.000 1.231 111 V CA 2.076 64.332 62.300 -0.074 0.000 1.100 111 V CB -0.160 31.640 31.823 -0.039 0.000 0.807 111 V HN 1.007 nan 8.190 nan 0.000 0.454 112 D N -1.691 118.679 120.400 -0.049 0.000 2.891 112 D HA 0.492 5.133 4.640 0.002 0.000 0.224 112 D C 0.622 176.940 176.300 0.030 0.000 1.321 112 D CA 0.296 54.306 54.000 0.017 0.000 0.929 112 D CB 1.819 42.652 40.800 0.055 0.000 1.551 112 D HN 0.044 nan 8.370 nan 0.000 0.574 113 A N 3.284 126.167 122.820 0.106 0.000 1.940 113 A HA -0.107 4.215 4.320 0.002 0.000 0.219 113 A C 1.861 179.640 177.584 0.325 0.000 1.176 113 A CA 1.288 53.434 52.037 0.182 0.000 0.631 113 A CB -0.809 18.365 19.000 0.291 0.000 0.814 113 A HN 0.640 nan 8.150 nan 0.000 0.446 114 F N 0.807 120.854 119.950 0.162 0.000 2.102 114 F HA -0.150 4.382 4.527 0.007 0.000 0.298 114 F C 2.146 178.010 175.800 0.105 0.000 1.105 114 F CA 2.100 60.187 58.000 0.145 0.000 1.239 114 F CB -0.457 38.621 39.000 0.130 0.000 0.991 114 F HN 0.451 nan 8.300 nan 0.000 0.474 115 E N -0.275 119.850 120.200 -0.126 0.000 2.038 115 E HA -0.353 3.999 4.350 0.002 0.000 0.195 115 E C 2.247 178.612 176.600 -0.391 0.000 1.000 115 E CA 1.584 57.677 56.400 -0.512 0.000 0.803 115 E CB -0.326 28.929 29.700 -0.742 0.000 0.750 115 E HN 0.445 nan 8.360 nan 0.000 0.448 116 Q N 0.031 119.715 119.800 -0.193 0.000 2.124 116 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 116 Q C 1.904 177.934 176.000 0.050 0.000 0.977 116 Q CA 1.930 57.680 55.803 -0.088 0.000 0.850 116 Q CB -0.758 27.908 28.738 -0.121 0.000 0.901 116 Q HN 0.381 nan 8.270 nan 0.000 0.429 117 G N -0.696 108.151 108.800 0.078 0.000 2.421 117 G HA2 -0.211 3.751 3.960 0.002 0.000 0.216 117 G HA3 -0.211 3.751 3.960 0.002 0.000 0.216 117 G C 1.438 176.242 174.900 -0.160 0.000 1.171 117 G CA 1.023 46.031 45.100 -0.153 0.000 0.775 117 G HN 0.311 nan 8.290 nan 0.000 0.543 118 V N 0.694 120.462 119.914 -0.243 0.000 2.295 118 V HA -0.178 3.943 4.120 0.002 0.000 0.246 118 V C 2.934 179.048 176.094 0.032 0.000 1.049 118 V CA 2.072 64.299 62.300 -0.122 0.000 1.024 118 V CB -0.493 31.283 31.823 -0.078 0.000 0.648 118 V HN 0.313 nan 8.190 nan 0.000 0.447 119 R N 0.056 120.582 120.500 0.043 0.000 2.096 119 R HA -0.122 4.219 4.340 0.002 0.000 0.235 119 R C 2.440 178.840 176.300 0.167 0.000 1.127 119 R CA 1.436 57.600 56.100 0.107 0.000 0.968 119 R CB -0.596 29.742 30.300 0.062 0.000 0.861 119 R HN 0.547 nan 8.270 nan 0.000 0.440 120 A N 1.312 124.239 122.820 0.178 0.000 1.877 120 A HA -0.155 4.167 4.320 0.002 0.000 0.216 120 A C 2.156 179.885 177.584 0.242 0.000 1.186 120 A CA 1.282 53.488 52.037 0.282 0.000 0.620 120 A CB -0.493 18.638 19.000 0.218 0.000 0.822 120 A HN 0.178 nan 8.150 nan 0.000 0.443 121 I N -0.392 120.260 120.570 0.136 0.000 2.226 121 I HA -0.238 3.933 4.170 0.002 0.000 0.245 121 I C 2.190 178.378 176.117 0.118 0.000 1.100 121 I CA 1.131 62.505 61.300 0.123 0.000 1.374 121 I CB -0.283 37.755 38.000 0.064 0.000 1.057 121 I HN 0.265 nan 8.210 nan 0.000 0.413 122 L N 0.279 121.564 121.223 0.103 0.000 2.376 122 L HA -0.039 4.303 4.340 0.002 0.000 0.219 122 L C 2.343 179.259 176.870 0.077 0.000 1.133 122 L CA 0.837 55.725 54.840 0.080 0.000 0.816 122 L CB -0.719 41.389 42.059 0.083 0.000 0.933 122 L HN 0.297 nan 8.230 nan 0.000 0.449 123 G N -0.946 107.935 108.800 0.134 0.000 2.848 123 G HA2 -0.060 3.902 3.960 0.002 0.000 0.208 123 G HA3 -0.060 3.902 3.960 0.002 0.000 0.208 123 G C 0.602 175.542 174.900 0.067 0.000 1.152 123 G CA -0.318 44.856 45.100 0.124 0.000 0.789 123 G HN 0.330 nan 8.290 nan 0.000 0.531 124 Q N -0.214 119.627 119.800 0.069 0.000 2.289 124 Q HA 0.378 4.720 4.340 0.002 0.000 0.273 124 Q C 0.722 176.598 176.000 -0.208 0.000 1.029 124 Q CA -0.262 55.480 55.803 -0.103 0.000 0.896 124 Q CB 1.315 30.055 28.738 0.004 0.000 1.182 124 Q HN 0.160 nan 8.270 nan 0.000 0.385 125 L N 2.288 123.287 121.223 -0.373 0.000 3.782 125 L HA -0.356 3.986 4.340 0.002 0.000 0.053 125 L C 0.286 176.988 176.870 -0.279 0.000 4.256 125 L CA 2.197 56.843 54.840 -0.322 0.000 0.725 125 L CB -1.870 40.060 42.059 -0.216 0.000 3.466 125 L HN 0.615 nan 8.230 nan 0.000 0.901 126 V N 0.601 120.401 119.914 -0.191 0.000 3.393 126 V HA 0.272 4.393 4.120 0.002 0.000 0.296 126 V C 1.125 177.115 176.094 -0.173 0.000 1.204 126 V CA 0.065 62.270 62.300 -0.158 0.000 1.323 126 V CB -0.137 31.624 31.823 -0.103 0.000 1.017 126 V HN 1.349 nan 8.190 nan 0.000 0.511 127 S N 1.700 117.310 115.700 -0.150 0.000 2.608 127 S HA 0.294 4.765 4.470 0.002 0.000 0.261 127 S C 0.905 175.431 174.600 -0.123 0.000 1.314 127 S CA -0.041 58.070 58.200 -0.148 0.000 0.992 127 S CB 1.215 64.339 63.200 -0.125 0.000 0.935 127 S HN 0.998 nan 8.310 nan 0.000 0.564 128 V N 1.595 121.429 119.914 -0.133 0.000 2.332 128 V HA -0.191 3.931 4.120 0.002 0.000 0.248 128 V C 2.977 179.016 176.094 -0.091 0.000 1.055 128 V CA 2.389 64.614 62.300 -0.124 0.000 1.038 128 V CB -1.845 29.879 31.823 -0.166 0.000 0.651 128 V HN 1.003 nan 8.190 nan 0.000 0.450 129 A N -0.568 122.201 122.820 -0.086 0.000 1.902 129 A HA -0.268 4.054 4.320 0.002 0.000 0.217 129 A C 2.152 179.707 177.584 -0.049 0.000 1.181 129 A CA 2.427 54.426 52.037 -0.063 0.000 0.623 129 A CB -0.517 18.447 19.000 -0.060 0.000 0.818 129 A HN 0.488 nan 8.150 nan 0.000 0.443 130 M N 0.123 119.690 119.600 -0.055 0.000 2.200 130 M HA 0.121 4.603 4.480 0.002 0.000 0.265 130 M C 2.082 178.364 176.300 -0.030 0.000 1.066 130 M CA 1.492 56.766 55.300 -0.044 0.000 1.127 130 M CB -0.693 31.873 32.600 -0.056 0.000 1.379 130 M HN 0.342 nan 8.290 nan 0.000 0.420 131 A N 0.011 122.811 122.820 -0.033 0.000 1.902 131 A HA 0.043 4.365 4.320 0.002 0.000 0.217 131 A C 2.404 179.997 177.584 0.015 0.000 1.181 131 A CA 2.106 54.139 52.037 -0.006 0.000 0.623 131 A CB -1.490 17.507 19.000 -0.006 0.000 0.818 131 A HN 0.637 nan 8.150 nan 0.000 0.443 132 A N 0.197 123.018 122.820 0.002 0.000 1.883 132 A HA -0.224 4.097 4.320 0.002 0.000 0.217 132 A C 2.154 179.753 177.584 0.025 0.000 1.186 132 A CA 2.256 54.304 52.037 0.018 0.000 0.624 132 A CB -0.511 18.486 19.000 -0.004 0.000 0.822 132 A HN 0.638 nan 8.150 nan 0.000 0.444 133 K N -0.875 119.529 120.400 0.005 0.000 2.057 133 K HA -0.112 4.210 4.320 0.002 0.000 0.206 133 K C 1.894 178.498 176.600 0.007 0.000 1.050 133 K CA 1.440 57.728 56.287 0.002 0.000 0.935 133 K CB -0.313 32.181 32.500 -0.010 0.000 0.715 133 K HN 0.271 nan 8.250 nan 0.000 0.439 134 L N 1.764 122.992 121.223 0.009 0.000 2.017 134 L HA -0.137 4.204 4.340 0.002 0.000 0.208 134 L C 1.990 178.877 176.870 0.029 0.000 1.073 134 L CA 2.126 56.974 54.840 0.014 0.000 0.745 134 L CB -0.988 41.079 42.059 0.014 0.000 0.894 134 L HN 0.265 nan 8.230 nan 0.000 0.432 135 T N -0.149 114.436 114.554 0.052 0.000 2.788 135 T HA -0.149 4.202 4.350 0.002 0.000 0.268 135 T C 1.913 176.641 174.700 0.047 0.000 1.044 135 T CA 1.245 63.395 62.100 0.083 0.000 1.139 135 T CB -0.556 68.409 68.868 0.161 0.000 0.867 135 T HN 0.506 nan 8.240 nan 0.000 0.454 136 A N 1.899 124.745 122.820 0.043 0.000 1.940 136 A HA -0.131 4.190 4.320 0.002 0.000 0.219 136 A C 2.392 179.970 177.584 -0.011 0.000 1.176 136 A CA 1.270 53.321 52.037 0.024 0.000 0.631 136 A CB -0.470 18.543 19.000 0.022 0.000 0.814 136 A HN 0.380 nan 8.150 nan 0.000 0.446 137 R N -0.795 119.697 120.500 -0.013 0.000 2.115 137 R HA -0.049 4.292 4.340 0.002 0.000 0.230 137 R C 1.972 178.242 176.300 -0.049 0.000 1.111 137 R CA 1.307 57.388 56.100 -0.032 0.000 0.976 137 R CB -0.427 29.859 30.300 -0.023 0.000 0.870 137 R HN 0.429 nan 8.270 nan 0.000 0.445 138 V N 0.801 120.699 119.914 -0.027 0.000 2.379 138 V HA -0.172 3.949 4.120 0.002 0.000 0.245 138 V C 2.432 178.493 176.094 -0.056 0.000 1.044 138 V CA 1.840 64.141 62.300 0.001 0.000 1.036 138 V CB -0.510 31.325 31.823 0.020 0.000 0.664 138 V HN 0.348 nan 8.190 nan 0.000 0.453 139 A N -0.560 122.172 122.820 -0.147 0.000 1.933 139 A HA -0.291 4.030 4.320 0.002 0.000 0.218 139 A C 2.148 179.681 177.584 -0.085 0.000 1.175 139 A CA 2.122 54.049 52.037 -0.182 0.000 0.628 139 A CB -0.519 18.383 19.000 -0.163 0.000 0.814 139 A HN 0.523 nan 8.150 nan 0.000 0.444 140 Q N -0.932 118.822 119.800 -0.076 0.000 2.170 140 Q HA -0.093 4.248 4.340 0.002 0.000 0.203 140 Q C 1.786 177.710 176.000 -0.127 0.000 0.976 140 Q CA 1.567 57.326 55.803 -0.073 0.000 0.858 140 Q CB -0.323 28.378 28.738 -0.063 0.000 0.907 140 Q HN 0.545 nan 8.270 nan 0.000 0.433 141 L N -1.338 119.754 121.223 -0.219 0.000 2.209 141 L HA 0.030 4.372 4.340 0.002 0.000 0.207 141 L C 0.757 177.299 176.870 -0.547 0.000 1.094 141 L CA 1.591 56.168 54.840 -0.439 0.000 0.790 141 L CB -0.069 41.590 42.059 -0.665 0.000 0.932 141 L HN 0.251 nan 8.230 nan 0.000 0.447 142 Y N -1.198 119.074 120.300 -0.047 0.000 2.432 142 Y HA 0.488 5.033 4.550 -0.009 0.000 0.252 142 Y C 1.510 177.390 175.900 -0.033 0.000 1.097 142 Y CA -0.424 57.655 58.100 -0.035 0.000 1.250 142 Y CB -0.604 37.836 38.460 -0.034 0.000 1.245 142 Y HN 0.038 nan 8.280 nan 0.000 0.522 143 G N 0.715 109.553 108.800 0.062 0.000 2.636 143 G HA2 0.167 4.128 3.960 0.002 0.000 0.246 143 G HA3 0.167 4.128 3.960 0.002 0.000 0.246 143 G C -0.330 174.608 174.900 0.063 0.000 1.216 143 G CA -0.307 44.821 45.100 0.047 0.000 0.854 143 G HN 0.060 nan 8.290 nan 0.000 0.572 144 E N 0.290 120.538 120.200 0.079 0.000 2.156 144 E HA 0.186 4.537 4.350 0.002 0.000 0.279 144 E C 0.229 176.883 176.600 0.090 0.000 0.965 144 E CA -0.377 56.070 56.400 0.077 0.000 0.789 144 E CB 1.230 30.977 29.700 0.079 0.000 1.098 144 E HN 0.379 nan 8.360 nan 0.000 0.397 145 R N 2.564 123.113 120.500 0.082 0.000 2.531 145 R HA 0.369 4.711 4.340 0.002 0.000 0.273 145 R C 0.069 176.442 176.300 0.121 0.000 1.070 145 R CA -0.460 55.701 56.100 0.102 0.000 1.112 145 R CB 0.725 31.072 30.300 0.078 0.000 1.049 145 R HN 0.355 nan 8.270 nan 0.000 0.508 146 L N 1.718 123.042 121.223 0.169 0.000 2.307 146 L HA 0.123 4.465 4.340 0.002 0.000 0.282 146 L C 0.707 177.673 176.870 0.161 0.000 1.051 146 L CA -0.209 54.750 54.840 0.198 0.000 0.804 146 L CB 1.469 43.714 42.059 0.310 0.000 1.197 146 L HN 0.617 nan 8.230 nan 0.000 0.431 147 D N 0.692 121.161 120.400 0.116 0.000 2.084 147 D HA -0.177 4.464 4.640 0.002 0.000 0.194 147 D C 1.012 177.306 176.300 -0.010 0.000 0.990 147 D CA 1.644 55.676 54.000 0.052 0.000 0.826 147 D CB 0.226 41.048 40.800 0.038 0.000 0.971 147 D HN 0.623 nan 8.370 nan 0.000 0.453 148 D N -1.328 119.044 120.400 -0.048 0.000 2.363 148 D HA 0.010 4.651 4.640 0.002 0.000 0.220 148 D C -0.297 175.482 176.300 -0.868 0.000 0.994 148 D CA 0.532 54.292 54.000 -0.399 0.000 0.890 148 D CB 0.156 40.691 40.800 -0.440 0.000 0.906 148 D HN 0.239 nan 8.370 nan 0.000 0.530 149 F N -1.188 118.823 119.950 0.102 0.000 2.794 149 F HA 0.291 4.816 4.527 -0.003 0.000 0.353 149 F C -1.977 173.907 175.800 0.140 0.000 1.371 149 F CA -1.911 56.181 58.000 0.154 0.000 1.173 149 F CB 1.820 40.971 39.000 0.251 0.000 1.693 149 F HN -0.216 nan 8.300 nan 0.000 0.606 150 P HA -0.236 nan 4.420 nan 0.000 0.218 150 P C 1.618 178.969 177.300 0.085 0.000 1.146 150 P CA 1.506 64.661 63.100 0.092 0.000 0.813 150 P CB 0.236 31.956 31.700 0.033 0.000 0.778 151 E N -1.392 118.851 120.200 0.072 0.000 2.274 151 E HA -0.146 4.206 4.350 0.002 0.000 0.194 151 E C 0.037 176.572 176.600 -0.108 0.000 0.996 151 E CA 0.833 57.203 56.400 -0.050 0.000 0.840 151 E CB -0.623 28.994 29.700 -0.137 0.000 0.772 151 E HN 0.259 nan 8.360 nan 0.000 0.491 152 Y N 0.304 120.677 120.300 0.121 0.000 2.376 152 Y HA 0.551 5.101 4.550 -0.000 0.000 0.325 152 Y C 0.221 176.176 175.900 0.091 0.000 1.199 152 Y CA -0.974 57.185 58.100 0.098 0.000 1.206 152 Y CB 1.458 39.977 38.460 0.098 0.000 1.229 152 Y HN -0.074 nan 8.280 nan 0.000 0.480 153 I N 1.481 122.230 120.570 0.298 0.000 2.619 153 I HA 0.413 4.584 4.170 0.002 0.000 0.292 153 I C -1.201 175.028 176.117 0.187 0.000 1.100 153 I CA -0.539 60.874 61.300 0.187 0.000 1.043 153 I CB 1.011 39.081 38.000 0.116 0.000 1.239 153 I HN 0.587 nan 8.210 nan 0.000 0.420 154 C N 6.072 125.465 119.300 0.155 0.000 2.601 154 C HA 0.257 4.719 4.460 0.002 0.000 0.409 154 C C 0.251 175.359 174.990 0.196 0.000 1.293 154 C CA -0.321 58.798 59.018 0.169 0.000 2.101 154 C CB -0.091 27.736 27.740 0.144 0.000 2.639 154 C HN 0.585 nan 8.230 nan 0.000 0.592 155 F N 4.742 124.758 119.950 0.111 0.000 2.572 155 F HA 0.232 4.759 4.527 0.001 0.000 0.370 155 F C -1.595 174.300 175.800 0.159 0.000 1.103 155 F CA -1.136 56.941 58.000 0.127 0.000 1.286 155 F CB 0.308 39.379 39.000 0.119 0.000 1.105 155 F HN 0.482 nan 8.300 nan 0.000 0.583 156 P HA -0.000 nan 4.420 nan 0.000 0.264 156 P C -0.673 176.819 177.300 0.321 0.000 1.179 156 P CA 0.138 63.273 63.100 0.059 0.000 0.763 156 P CB 0.330 31.993 31.700 -0.062 0.000 0.806 157 T N 0.725 115.402 114.554 0.205 0.000 2.881 157 T HA 0.343 4.694 4.350 0.002 0.000 0.278 157 T C -1.967 172.704 174.700 -0.049 0.000 0.982 157 T CA -1.932 60.243 62.100 0.124 0.000 0.989 157 T CB 0.716 69.604 68.868 0.033 0.000 1.058 157 T HN 0.104 nan 8.240 nan 0.000 0.529 158 P HA -0.064 nan 4.420 nan 0.000 0.221 158 P C 1.755 178.905 177.300 -0.250 0.000 1.150 158 P CA 0.813 63.542 63.100 -0.618 0.000 0.800 158 P CB 0.009 31.220 31.700 -0.816 0.000 0.787 159 Q N -0.088 119.611 119.800 -0.169 0.000 2.096 159 Q HA -0.233 4.109 4.340 0.002 0.000 0.204 159 Q C 1.937 177.888 176.000 -0.082 0.000 0.982 159 Q CA 1.747 57.489 55.803 -0.103 0.000 0.850 159 Q CB -0.168 28.531 28.738 -0.065 0.000 0.901 159 Q HN 0.008 nan 8.270 nan 0.000 0.422 160 R N 0.222 120.682 120.500 -0.067 0.000 2.055 160 R HA 0.119 4.460 4.340 0.002 0.000 0.226 160 R C 2.306 178.474 176.300 -0.220 0.000 1.135 160 R CA 1.194 57.245 56.100 -0.081 0.000 0.959 160 R CB -0.552 29.749 30.300 0.002 0.000 0.854 160 R HN 0.276 nan 8.270 nan 0.000 0.431 161 L N 0.044 121.145 121.223 -0.204 0.000 2.131 161 L HA -0.132 4.210 4.340 0.002 0.000 0.210 161 L C 2.216 178.990 176.870 -0.160 0.000 1.092 161 L CA 1.295 55.986 54.840 -0.248 0.000 0.759 161 L CB -0.490 41.581 42.059 0.021 0.000 0.903 161 L HN 0.259 nan 8.230 nan 0.000 0.435 162 A N -0.309 122.443 122.820 -0.114 0.000 2.015 162 A HA -0.005 4.316 4.320 0.002 0.000 0.219 162 A C 2.246 179.777 177.584 -0.087 0.000 1.163 162 A CA 1.425 53.407 52.037 -0.092 0.000 0.646 162 A CB -0.374 18.565 19.000 -0.102 0.000 0.806 162 A HN 0.380 nan 8.150 nan 0.000 0.448 163 A N -0.869 121.892 122.820 -0.098 0.000 2.308 163 A HA 0.649 4.971 4.320 0.002 0.000 0.217 163 A C 1.200 178.744 177.584 -0.067 0.000 1.216 163 A CA 0.556 52.554 52.037 -0.065 0.000 0.864 163 A CB -0.702 18.272 19.000 -0.044 0.000 0.902 163 A HN 0.840 nan 8.150 nan 0.000 0.499 164 A N 0.366 123.100 122.820 -0.143 0.000 2.466 164 A HA 0.374 4.695 4.320 0.002 0.000 0.238 164 A C -0.111 177.463 177.584 -0.016 0.000 1.074 164 A CA 0.094 52.045 52.037 -0.143 0.000 0.774 164 A CB -0.046 18.711 19.000 -0.404 0.000 1.015 164 A HN 0.382 nan 8.150 nan 0.000 0.498 165 D N 1.615 122.055 120.400 0.066 0.000 2.316 165 D HA 0.397 5.038 4.640 0.002 0.000 0.245 165 D C -1.741 174.598 176.300 0.065 0.000 1.171 165 D CA -1.633 52.404 54.000 0.062 0.000 0.856 165 D CB 1.077 41.922 40.800 0.075 0.000 1.090 165 D HN 0.112 nan 8.370 nan 0.000 0.476 166 P HA -0.221 nan 4.420 nan 0.000 0.216 166 P C 1.072 178.401 177.300 0.047 0.000 1.154 166 P CA 1.180 64.303 63.100 0.039 0.000 0.865 166 P CB 0.247 31.963 31.700 0.027 0.000 0.789 167 Q N -0.933 118.892 119.800 0.042 0.000 2.124 167 Q HA -0.078 4.264 4.340 0.002 0.000 0.202 167 Q C 2.188 178.216 176.000 0.047 0.000 0.977 167 Q CA 1.841 57.666 55.803 0.037 0.000 0.850 167 Q CB -1.302 27.452 28.738 0.028 0.000 0.901 167 Q HN 0.148 nan 8.270 nan 0.000 0.429 168 A N -0.143 122.719 122.820 0.070 0.000 1.877 168 A HA -0.160 4.161 4.320 0.002 0.000 0.216 168 A C 2.048 179.688 177.584 0.094 0.000 1.186 168 A CA 1.319 53.404 52.037 0.080 0.000 0.620 168 A CB -0.765 18.315 19.000 0.133 0.000 0.822 168 A HN 0.398 nan 8.150 nan 0.000 0.443 169 L N -0.689 120.615 121.223 0.135 0.000 2.093 169 L HA -0.185 4.157 4.340 0.002 0.000 0.208 169 L C 2.627 179.538 176.870 0.069 0.000 1.085 169 L CA 1.806 56.724 54.840 0.130 0.000 0.755 169 L CB -0.365 41.770 42.059 0.126 0.000 0.904 169 L HN 0.479 nan 8.230 nan 0.000 0.435 170 K N 0.569 120.999 120.400 0.051 0.000 2.009 170 K HA -0.218 4.104 4.320 0.002 0.000 0.210 170 K C 2.102 178.715 176.600 0.021 0.000 1.049 170 K CA 1.516 57.821 56.287 0.031 0.000 0.929 170 K CB -0.181 32.334 32.500 0.024 0.000 0.714 170 K HN 0.257 nan 8.250 nan 0.000 0.440 171 A N 1.312 124.144 122.820 0.020 0.000 2.084 171 A HA -0.135 4.186 4.320 0.002 0.000 0.221 171 A C 1.961 179.547 177.584 0.002 0.000 1.161 171 A CA 1.236 53.278 52.037 0.007 0.000 0.653 171 A CB -0.606 18.396 19.000 0.004 0.000 0.802 171 A HN 0.384 nan 8.150 nan 0.000 0.457 172 L N -1.508 119.720 121.223 0.009 0.000 2.549 172 L HA 0.069 4.411 4.340 0.002 0.000 0.229 172 L C 1.475 178.346 176.870 0.001 0.000 1.158 172 L CA 0.663 55.505 54.840 0.002 0.000 0.842 172 L CB -0.350 41.718 42.059 0.014 0.000 0.952 172 L HN 0.627 nan 8.230 nan 0.000 0.452 173 G N 0.829 109.630 108.800 0.002 0.000 2.245 173 G HA2 -0.159 3.803 3.960 0.002 0.000 0.130 173 G HA3 -0.159 3.803 3.960 0.002 0.000 0.130 173 G C -0.161 174.738 174.900 -0.001 0.000 1.040 173 G CA 0.041 45.139 45.100 -0.003 0.000 0.713 173 G HN 0.279 nan 8.290 nan 0.000 0.488 174 M N -1.915 117.688 119.600 0.006 0.000 2.531 174 M HA 0.806 5.287 4.480 0.002 0.000 0.286 174 M C -3.102 173.202 176.300 0.007 0.000 1.232 174 M CA -2.334 52.970 55.300 0.006 0.000 0.877 174 M CB 1.755 34.366 32.600 0.018 0.000 1.726 174 M HN -0.113 nan 8.290 nan 0.000 0.463 175 P HA 0.047 nan 4.420 nan 0.000 0.268 175 P C 0.418 177.725 177.300 0.010 0.000 1.208 175 P CA -0.452 62.649 63.100 0.002 0.000 0.777 175 P CB 0.543 32.241 31.700 -0.003 0.000 0.875 176 L N 2.506 123.735 121.223 0.010 0.000 2.083 176 L HA -0.179 4.162 4.340 0.002 0.000 0.209 176 L C 1.824 178.704 176.870 0.017 0.000 1.083 176 L CA 2.001 56.850 54.840 0.015 0.000 0.752 176 L CB -0.690 41.376 42.059 0.011 0.000 0.899 176 L HN 0.182 nan 8.230 nan 0.000 0.433 177 K N -0.399 120.008 120.400 0.012 0.000 2.147 177 K HA -0.177 4.145 4.320 0.002 0.000 0.205 177 K C 2.292 178.905 176.600 0.021 0.000 1.049 177 K CA 1.156 57.450 56.287 0.013 0.000 0.936 177 K CB -0.333 32.172 32.500 0.008 0.000 0.722 177 K HN 0.236 nan 8.250 nan 0.000 0.446 178 R N 1.010 121.523 120.500 0.022 0.000 2.073 178 R HA 0.019 4.361 4.340 0.002 0.000 0.229 178 R C 2.043 178.366 176.300 0.040 0.000 1.120 178 R CA 1.519 57.637 56.100 0.030 0.000 0.967 178 R CB -0.570 29.745 30.300 0.024 0.000 0.862 178 R HN 0.143 nan 8.270 nan 0.000 0.436 179 A N 0.501 123.343 122.820 0.037 0.000 1.930 179 A HA -0.137 4.184 4.320 0.002 0.000 0.217 179 A C 1.915 179.525 177.584 0.044 0.000 1.175 179 A CA 1.625 53.689 52.037 0.044 0.000 0.627 179 A CB -0.450 18.576 19.000 0.044 0.000 0.815 179 A HN 0.508 nan 8.150 nan 0.000 0.443 180 E N -0.292 119.932 120.200 0.040 0.000 2.204 180 E HA -0.051 4.300 4.350 0.002 0.000 0.194 180 E C 2.198 178.839 176.600 0.068 0.000 0.989 180 E CA 0.717 57.144 56.400 0.044 0.000 0.824 180 E CB -0.222 29.495 29.700 0.029 0.000 0.756 180 E HN 0.638 nan 8.360 nan 0.000 0.477 181 A N 1.011 123.870 122.820 0.064 0.000 1.930 181 A HA -0.124 4.198 4.320 0.002 0.000 0.217 181 A C 2.130 179.789 177.584 0.126 0.000 1.175 181 A CA 0.850 52.940 52.037 0.088 0.000 0.627 181 A CB -0.438 18.603 19.000 0.068 0.000 0.815 181 A HN 0.115 nan 8.150 nan 0.000 0.443 182 L N -0.613 120.665 121.223 0.093 0.000 2.005 182 L HA -0.157 4.185 4.340 0.002 0.000 0.207 182 L C 2.490 179.431 176.870 0.118 0.000 1.072 182 L CA 1.318 56.215 54.840 0.096 0.000 0.744 182 L CB -0.634 41.462 42.059 0.062 0.000 0.895 182 L HN 0.337 nan 8.230 nan 0.000 0.433 183 I N -0.565 120.051 120.570 0.076 0.000 2.194 183 I HA -0.372 3.799 4.170 0.002 0.000 0.246 183 I C 2.630 178.777 176.117 0.049 0.000 1.093 183 I CA 1.676 63.002 61.300 0.043 0.000 1.355 183 I CB -0.424 37.587 38.000 0.019 0.000 1.046 183 I HN 0.338 nan 8.210 nan 0.000 0.413 184 H N 0.708 119.778 119.070 -0.001 0.000 2.357 184 H HA -0.181 4.378 4.556 0.005 0.000 0.301 184 H C 2.031 177.341 175.328 -0.030 0.000 1.082 184 H CA 1.564 57.582 56.048 -0.050 0.000 1.342 184 H CB 0.012 29.728 29.762 -0.077 0.000 1.389 184 H HN 0.177 nan 8.280 nan 0.000 0.511 185 L N 0.310 121.643 121.223 0.183 0.000 2.083 185 L HA -0.073 4.268 4.340 0.002 0.000 0.209 185 L C 2.443 179.468 176.870 0.258 0.000 1.083 185 L CA 1.796 56.792 54.840 0.259 0.000 0.752 185 L CB -0.913 41.312 42.059 0.276 0.000 0.899 185 L HN 0.425 nan 8.230 nan 0.000 0.433 186 A N -0.537 122.438 122.820 0.257 0.000 1.898 186 A HA -0.239 4.083 4.320 0.002 0.000 0.216 186 A C 2.087 179.606 177.584 -0.107 0.000 1.181 186 A CA 2.041 54.140 52.037 0.104 0.000 0.620 186 A CB -0.942 18.112 19.000 0.090 0.000 0.819 186 A HN 0.629 nan 8.150 nan 0.000 0.442 187 N N 0.099 118.715 118.700 -0.141 0.000 2.166 187 N HA -0.050 4.691 4.740 0.002 0.000 0.186 187 N C 1.857 177.239 175.510 -0.214 0.000 1.019 187 N CA 1.267 54.198 53.050 -0.199 0.000 0.856 187 N CB -0.257 38.078 38.487 -0.253 0.000 0.993 187 N HN 0.497 nan 8.380 nan 0.000 0.426 188 A N 0.891 123.556 122.820 -0.258 0.000 1.877 188 A HA -0.010 4.312 4.320 0.002 0.000 0.216 188 A C 2.285 179.858 177.584 -0.018 0.000 1.186 188 A CA 1.713 53.652 52.037 -0.163 0.000 0.620 188 A CB -0.998 17.935 19.000 -0.112 0.000 0.822 188 A HN 0.333 nan 8.150 nan 0.000 0.443 189 A N -0.390 122.430 122.820 -0.001 0.000 1.972 189 A HA -0.014 4.307 4.320 0.002 0.000 0.219 189 A C 2.146 179.677 177.584 -0.088 0.000 1.169 189 A CA 1.418 53.442 52.037 -0.022 0.000 0.635 189 A CB -0.552 18.353 19.000 -0.159 0.000 0.810 189 A HN 0.481 nan 8.150 nan 0.000 0.446 190 L N -0.223 120.921 121.223 -0.130 0.000 2.093 190 L HA -0.152 4.189 4.340 0.002 0.000 0.208 190 L C 2.036 178.865 176.870 -0.068 0.000 1.085 190 L CA 1.453 56.226 54.840 -0.111 0.000 0.755 190 L CB -0.499 41.487 42.059 -0.121 0.000 0.904 190 L HN 0.525 nan 8.230 nan 0.000 0.435 191 E N -0.105 120.058 120.200 -0.062 0.000 2.465 191 E HA 0.096 4.447 4.350 0.002 0.000 0.191 191 E C 1.224 177.820 176.600 -0.007 0.000 1.053 191 E CA 0.629 57.006 56.400 -0.038 0.000 0.869 191 E CB 0.354 30.023 29.700 -0.052 0.000 0.977 191 E HN 0.478 nan 8.360 nan 0.000 0.483 192 G N 1.783 110.589 108.800 0.010 0.000 2.143 192 G HA2 -0.316 3.645 3.960 0.002 0.000 0.248 192 G HA3 -0.316 3.645 3.960 0.002 0.000 0.248 192 G C 0.936 175.884 174.900 0.080 0.000 0.991 192 G CA 0.830 45.956 45.100 0.043 0.000 0.689 192 G HN 0.319 nan 8.290 nan 0.000 0.522 193 T N -0.577 114.035 114.554 0.096 0.000 3.067 193 T HA 0.185 4.537 4.350 0.002 0.000 0.261 193 T C 0.933 175.810 174.700 0.295 0.000 1.110 193 T CA 1.008 63.210 62.100 0.169 0.000 1.113 193 T CB 0.184 69.130 68.868 0.130 0.000 0.917 193 T HN 0.418 nan 8.240 nan 0.000 0.499 194 L N 3.330 124.720 121.223 0.280 0.000 2.255 194 L HA 0.410 4.752 4.340 0.002 0.000 0.289 194 L C -2.690 174.385 176.870 0.341 0.000 1.046 194 L CA -2.695 52.352 54.840 0.345 0.000 0.816 194 L CB 0.595 42.858 42.059 0.341 0.000 1.197 194 L HN -0.218 nan 8.230 nan 0.000 0.427 195 P HA 0.080 nan 4.420 nan 0.000 0.261 195 P C 0.251 177.853 177.300 0.504 0.000 1.203 195 P CA 0.224 63.516 63.100 0.319 0.000 0.767 195 P CB 0.419 32.220 31.700 0.168 0.000 0.785 196 M N 0.860 120.629 119.600 0.281 0.000 2.495 196 M HA 0.097 4.578 4.480 0.002 0.000 0.237 196 M C 0.719 177.135 176.300 0.192 0.000 1.131 196 M CA 0.748 56.217 55.300 0.280 0.000 1.032 196 M CB -0.367 32.342 32.600 0.182 0.000 1.513 196 M HN 0.240 nan 8.290 nan 0.000 0.488 197 T N 0.239 114.821 114.554 0.047 0.000 2.916 197 T HA 0.472 4.823 4.350 0.002 0.000 0.305 197 T C -0.751 173.709 174.700 -0.400 0.000 1.119 197 T CA -0.621 61.435 62.100 -0.073 0.000 1.008 197 T CB 1.802 70.633 68.868 -0.061 0.000 1.129 197 T HN 0.174 nan 8.240 nan 0.000 0.480 198 I N 6.808 127.157 120.570 -0.369 0.000 2.845 198 I HA 0.154 4.325 4.170 0.002 0.000 0.290 198 I C -1.592 174.209 176.117 -0.526 0.000 1.202 198 I CA -1.056 59.908 61.300 -0.560 0.000 1.406 198 I CB 0.717 38.605 38.000 -0.186 0.000 1.383 198 I HN 0.500 nan 8.210 nan 0.000 0.549 199 P HA 0.154 nan 4.420 nan 0.000 0.276 199 P C 0.535 177.663 177.300 -0.286 0.000 1.252 199 P CA -0.369 62.459 63.100 -0.454 0.000 0.802 199 P CB 0.891 32.276 31.700 -0.525 0.000 1.035 200 G N 0.387 109.076 108.800 -0.185 0.000 2.418 200 G HA2 -0.174 3.787 3.960 0.002 0.000 0.217 200 G HA3 -0.174 3.787 3.960 0.002 0.000 0.217 200 G C 0.466 175.303 174.900 -0.105 0.000 1.158 200 G CA 0.681 45.708 45.100 -0.122 0.000 0.771 200 G HN 0.591 nan 8.290 nan 0.000 0.545 201 D N 0.388 120.725 120.400 -0.104 0.000 2.485 201 D HA 0.327 4.968 4.640 0.002 0.000 0.256 201 D C 1.680 177.941 176.300 -0.064 0.000 1.141 201 D CA -0.464 53.495 54.000 -0.067 0.000 0.942 201 D CB 1.152 41.925 40.800 -0.044 0.000 1.003 201 D HN -0.026 nan 8.370 nan 0.000 0.507 202 V N 3.220 123.101 119.914 -0.055 0.000 2.317 202 V HA -0.299 3.823 4.120 0.002 0.000 0.251 202 V C 2.035 178.184 176.094 0.092 0.000 1.065 202 V CA 1.719 64.030 62.300 0.019 0.000 1.049 202 V CB -0.358 31.507 31.823 0.069 0.000 0.651 202 V HN 0.401 nan 8.190 nan 0.000 0.450 203 E N -0.330 119.900 120.200 0.050 0.000 2.058 203 E HA -0.207 4.144 4.350 0.002 0.000 0.194 203 E C 2.309 178.943 176.600 0.057 0.000 0.997 203 E CA 1.168 57.600 56.400 0.054 0.000 0.801 203 E CB -0.439 29.278 29.700 0.028 0.000 0.746 203 E HN 0.480 nan 8.360 nan 0.000 0.450 204 Q N -0.137 119.684 119.800 0.035 0.000 2.050 204 Q HA -0.059 4.282 4.340 0.002 0.000 0.202 204 Q C 2.196 178.230 176.000 0.056 0.000 0.980 204 Q CA 1.564 57.387 55.803 0.034 0.000 0.840 204 Q CB -0.421 28.324 28.738 0.012 0.000 0.898 204 Q HN 0.300 nan 8.270 nan 0.000 0.424 205 A N 0.692 123.546 122.820 0.057 0.000 1.883 205 A HA -0.202 4.119 4.320 0.002 0.000 0.217 205 A C 2.178 179.896 177.584 0.223 0.000 1.186 205 A CA 1.869 53.971 52.037 0.109 0.000 0.624 205 A CB -0.571 18.419 19.000 -0.017 0.000 0.822 205 A HN 0.379 nan 8.150 nan 0.000 0.444 206 M N -1.149 118.598 119.600 0.245 0.000 2.175 206 M HA -0.129 4.353 4.480 0.002 0.000 0.264 206 M C 2.278 178.619 176.300 0.069 0.000 1.063 206 M CA 1.758 57.158 55.300 0.168 0.000 1.119 206 M CB -0.363 32.319 32.600 0.138 0.000 1.377 206 M HN 0.428 nan 8.290 nan 0.000 0.415 207 K N 0.050 120.492 120.400 0.069 0.000 2.097 207 K HA -0.124 4.197 4.320 0.002 0.000 0.206 207 K C 1.742 178.370 176.600 0.048 0.000 1.049 207 K CA 1.582 57.899 56.287 0.051 0.000 0.933 207 K CB 0.029 32.559 32.500 0.049 0.000 0.717 207 K HN 0.250 nan 8.250 nan 0.000 0.442 208 T N 1.712 116.300 114.554 0.057 0.000 2.821 208 T HA -0.056 4.296 4.350 0.002 0.000 0.267 208 T C 1.710 176.409 174.700 -0.002 0.000 1.046 208 T CA 0.717 62.861 62.100 0.073 0.000 1.139 208 T CB -0.006 68.921 68.868 0.099 0.000 0.871 208 T HN 0.163 nan 8.240 nan 0.000 0.454 209 L N 0.838 121.971 121.223 -0.149 0.000 2.131 209 L HA -0.107 4.234 4.340 0.002 0.000 0.210 209 L C 2.658 179.352 176.870 -0.295 0.000 1.092 209 L CA 1.314 55.831 54.840 -0.537 0.000 0.759 209 L CB -0.465 41.343 42.059 -0.418 0.000 0.903 209 L HN 0.358 nan 8.230 nan 0.000 0.435 210 Q N -0.938 118.815 119.800 -0.078 0.000 2.437 210 Q HA -0.147 4.194 4.340 0.002 0.000 0.210 210 Q C 1.948 177.990 176.000 0.070 0.000 0.972 210 Q CA 1.644 57.449 55.803 0.004 0.000 0.903 210 Q CB 0.013 28.765 28.738 0.024 0.000 0.967 210 Q HN 0.609 nan 8.270 nan 0.000 0.486 211 T N -2.415 112.218 114.554 0.132 0.000 3.067 211 T HA 0.013 4.365 4.350 0.002 0.000 0.261 211 T C 0.393 175.235 174.700 0.236 0.000 1.110 211 T CA -0.155 62.048 62.100 0.173 0.000 1.113 211 T CB -0.048 68.935 68.868 0.192 0.000 0.917 211 T HN -0.101 nan 8.240 nan 0.000 0.499 212 F N 4.075 124.001 119.950 -0.040 0.000 2.529 212 F HA 0.348 4.876 4.527 0.001 0.000 0.365 212 F C -1.839 173.833 175.800 -0.213 0.000 1.102 212 F CA -3.129 54.781 58.000 -0.150 0.000 1.271 212 F CB 0.122 39.108 39.000 -0.023 0.000 1.120 212 F HN 0.048 nan 8.300 nan 0.000 0.579 213 P HA 0.174 nan 4.420 nan 0.000 0.271 213 P C 0.631 177.912 177.300 -0.030 0.000 1.216 213 P CA 0.522 63.540 63.100 -0.137 0.000 0.776 213 P CB 1.051 32.619 31.700 -0.220 0.000 0.881 214 G N 2.595 111.400 108.800 0.008 0.000 2.205 214 G HA2 -0.233 3.729 3.960 0.002 0.000 0.261 214 G HA3 -0.233 3.729 3.960 0.002 0.000 0.261 214 G C 0.067 175.003 174.900 0.060 0.000 0.980 214 G CA -0.169 44.953 45.100 0.037 0.000 0.632 214 G HN 0.533 nan 8.290 nan 0.000 0.533 215 I N 2.048 122.657 120.570 0.065 0.000 2.359 215 I HA 0.543 4.714 4.170 0.002 0.000 0.284 215 I C 1.164 177.314 176.117 0.054 0.000 1.018 215 I CA -0.220 61.112 61.300 0.053 0.000 1.173 215 I CB 1.152 39.153 38.000 0.002 0.000 1.326 215 I HN 0.162 nan 8.210 nan 0.000 0.462 216 G N 4.473 113.326 108.800 0.089 0.000 2.531 216 G HA2 0.250 4.211 3.960 0.002 0.000 0.281 216 G HA3 0.250 4.211 3.960 0.002 0.000 0.281 216 G C 0.719 175.681 174.900 0.104 0.000 1.382 216 G CA -0.447 44.711 45.100 0.098 0.000 1.045 216 G HN 0.641 nan 8.290 nan 0.000 0.533 217 R N -1.584 118.987 120.500 0.119 0.000 2.092 217 R HA -0.090 4.252 4.340 0.002 0.000 0.231 217 R C 2.141 178.519 176.300 0.131 0.000 1.119 217 R CA 1.553 57.717 56.100 0.107 0.000 0.970 217 R CB -0.329 30.035 30.300 0.107 0.000 0.864 217 R HN 0.643 nan 8.270 nan 0.000 0.440 218 W N 1.127 122.451 121.300 0.039 0.000 2.355 218 W HA -0.145 4.516 4.660 0.002 0.000 0.309 218 W C 1.834 178.401 176.519 0.079 0.000 1.206 218 W CA 2.195 59.572 57.345 0.053 0.000 1.284 218 W CB -0.488 28.994 29.460 0.038 0.000 1.145 218 W HN -0.024 nan 8.180 nan 0.000 0.502 219 T N 0.547 115.201 114.554 0.166 0.000 2.788 219 T HA -0.177 4.175 4.350 0.002 0.000 0.268 219 T C 1.909 176.543 174.700 -0.110 0.000 1.044 219 T CA 1.840 63.934 62.100 -0.010 0.000 1.139 219 T CB -0.847 68.105 68.868 0.141 0.000 0.867 219 T HN 0.265 nan 8.240 nan 0.000 0.454 220 A N 1.947 124.720 122.820 -0.079 0.000 1.898 220 A HA -0.090 4.232 4.320 0.002 0.000 0.216 220 A C 2.155 179.661 177.584 -0.129 0.000 1.181 220 A CA 1.558 53.536 52.037 -0.100 0.000 0.620 220 A CB -0.720 18.245 19.000 -0.060 0.000 0.819 220 A HN 0.598 nan 8.150 nan 0.000 0.442 221 N N -1.896 116.719 118.700 -0.142 0.000 2.106 221 N HA -0.171 4.570 4.740 0.002 0.000 0.188 221 N C 1.790 177.152 175.510 -0.247 0.000 1.029 221 N CA 1.490 54.442 53.050 -0.163 0.000 0.848 221 N CB -0.308 38.096 38.487 -0.138 0.000 1.007 221 N HN 0.558 nan 8.380 nan 0.000 0.423 222 Y N 0.966 120.957 120.300 -0.514 0.000 2.224 222 Y HA -0.205 4.346 4.550 0.002 0.000 0.289 222 Y C 2.070 177.749 175.900 -0.368 0.000 1.146 222 Y CA 1.194 58.977 58.100 -0.528 0.000 1.182 222 Y CB -0.469 37.440 38.460 -0.918 0.000 0.983 222 Y HN 0.043 nan 8.280 nan 0.000 0.524 223 F N 0.319 119.963 119.950 -0.509 0.000 2.146 223 F HA -0.088 4.439 4.527 0.001 0.000 0.298 223 F C 2.309 177.642 175.800 -0.778 0.000 1.096 223 F CA 1.522 59.150 58.000 -0.619 0.000 1.275 223 F CB -0.927 37.735 39.000 -0.563 0.000 1.008 223 F HN 0.032 nan 8.300 nan 0.000 0.480 224 A N 0.646 123.002 122.820 -0.772 0.000 1.902 224 A HA -0.163 4.158 4.320 0.002 0.000 0.217 224 A C 2.325 179.625 177.584 -0.473 0.000 1.181 224 A CA 1.762 53.350 52.037 -0.748 0.000 0.623 224 A CB -1.276 17.582 19.000 -0.238 0.000 0.818 224 A HN 0.568 nan 8.150 nan 0.000 0.443 225 L N -1.119 119.840 121.223 -0.439 0.000 1.994 225 L HA -0.169 4.172 4.340 0.002 0.000 0.208 225 L C 2.787 179.386 176.870 -0.451 0.000 1.071 225 L CA 1.504 56.113 54.840 -0.385 0.000 0.745 225 L CB -0.208 41.632 42.059 -0.366 0.000 0.892 225 L HN 0.277 nan 8.230 nan 0.000 0.431 226 R N -0.749 119.382 120.500 -0.615 0.000 2.080 226 R HA 0.035 4.377 4.340 0.002 0.000 0.222 226 R C 2.095 178.069 176.300 -0.542 0.000 1.107 226 R CA 1.099 56.863 56.100 -0.560 0.000 0.980 226 R CB -0.750 29.149 30.300 -0.668 0.000 0.879 226 R HN 0.496 nan 8.270 nan 0.000 0.439 227 G N -0.373 107.933 108.800 -0.824 0.000 2.408 227 G HA2 -0.167 3.794 3.960 0.002 0.000 0.215 227 G HA3 -0.167 3.794 3.960 0.002 0.000 0.215 227 G C 0.717 175.271 174.900 -0.577 0.000 1.156 227 G CA 0.150 44.688 45.100 -0.938 0.000 0.793 227 G HN 0.280 nan 8.290 nan 0.000 0.535 228 W N -0.467 120.497 121.300 -0.559 0.000 3.008 228 W HA 0.355 5.014 4.660 -0.000 0.000 0.355 228 W C 0.682 177.047 176.519 -0.257 0.000 1.095 228 W CA -0.550 56.589 57.345 -0.344 0.000 1.738 228 W CB -0.185 29.099 29.460 -0.293 0.000 1.091 228 W HN 0.245 nan 8.180 nan 0.000 0.574 229 Q N -0.488 119.243 119.800 -0.116 0.000 2.475 229 Q HA -0.165 4.177 4.340 0.002 0.000 0.280 229 Q C 0.321 176.272 176.000 -0.081 0.000 1.234 229 Q CA 0.999 56.718 55.803 -0.140 0.000 0.873 229 Q CB -2.138 26.536 28.738 -0.107 0.000 1.256 229 Q HN 0.158 nan 8.270 nan 0.000 0.475 230 A N 0.555 123.346 122.820 -0.048 0.000 2.524 230 A HA 0.212 4.533 4.320 0.002 0.000 0.250 230 A C 0.976 178.519 177.584 -0.069 0.000 1.078 230 A CA -0.003 52.030 52.037 -0.006 0.000 0.761 230 A CB 0.436 19.468 19.000 0.053 0.000 1.012 230 A HN 0.179 nan 8.150 nan 0.000 0.500 231 K N 1.275 121.672 120.400 -0.005 0.000 2.444 231 K HA 0.023 4.344 4.320 0.002 0.000 0.193 231 K C -0.202 176.437 176.600 0.064 0.000 1.024 231 K CA 0.648 56.950 56.287 0.025 0.000 1.077 231 K CB 0.209 32.914 32.500 0.342 0.000 0.833 231 K HN 0.753 nan 8.250 nan 0.000 0.517 232 D N 0.896 121.304 120.400 0.012 0.000 2.957 232 D HA 0.052 4.693 4.640 0.002 0.000 0.352 232 D C -1.068 175.248 176.300 0.027 0.000 1.352 232 D CA -0.357 53.654 54.000 0.018 0.000 0.831 232 D CB 0.354 41.123 40.800 -0.052 0.000 1.147 232 D HN -0.124 nan 8.370 nan 0.000 0.467 233 V N -1.582 118.336 119.914 0.007 0.000 2.680 233 V HA 0.729 4.850 4.120 0.002 0.000 0.309 233 V C -0.708 175.410 176.094 0.039 0.000 1.052 233 V CA -0.933 61.377 62.300 0.018 0.000 0.908 233 V CB 1.552 33.350 31.823 -0.042 0.000 1.001 233 V HN 0.009 nan 8.190 nan 0.000 0.431 234 F N 3.687 123.595 119.950 -0.070 0.000 2.541 234 F HA 0.832 5.361 4.527 0.003 0.000 0.331 234 F C -0.436 175.310 175.800 -0.090 0.000 1.057 234 F CA -1.263 56.682 58.000 -0.091 0.000 0.975 234 F CB 2.212 41.198 39.000 -0.023 0.000 1.246 234 F HN 0.464 nan 8.300 nan 0.000 0.484 235 L N 5.805 126.687 121.223 -0.569 0.000 2.581 235 L HA 0.369 4.710 4.340 0.002 0.000 0.241 235 L C -1.750 175.109 176.870 -0.018 0.000 1.265 235 L CA -1.522 53.189 54.840 -0.216 0.000 0.954 235 L CB 0.655 42.578 42.059 -0.226 0.000 1.269 235 L HN 0.345 nan 8.230 nan 0.000 0.475 236 P HA -0.140 nan 4.420 nan 0.000 0.223 236 P C 0.202 177.604 177.300 0.170 0.000 1.144 236 P CA 1.211 64.437 63.100 0.211 0.000 0.783 236 P CB 0.484 32.289 31.700 0.176 0.000 0.771 237 D N -0.523 120.006 120.400 0.216 0.000 2.354 237 D HA -0.003 4.638 4.640 0.002 0.000 0.209 237 D C 0.458 176.924 176.300 0.276 0.000 1.015 237 D CA 0.200 54.342 54.000 0.237 0.000 0.867 237 D CB -0.247 40.720 40.800 0.277 0.000 0.933 237 D HN 0.237 nan 8.370 nan 0.000 0.520 238 D N -0.306 120.321 120.400 0.377 0.000 2.443 238 D HA -0.133 4.508 4.640 0.002 0.000 0.239 238 D C 1.065 177.540 176.300 0.292 0.000 1.136 238 D CA -0.035 54.221 54.000 0.426 0.000 0.879 238 D CB 0.835 41.993 40.800 0.597 0.000 1.195 238 D HN -0.125 nan 8.370 nan 0.000 0.443 239 Y N 3.553 123.889 120.300 0.059 0.000 2.049 239 Y HA -0.179 4.372 4.550 0.003 0.000 0.277 239 Y C 1.852 177.806 175.900 0.090 0.000 1.143 239 Y CA 1.569 59.677 58.100 0.014 0.000 1.115 239 Y CB -0.674 37.732 38.460 -0.091 0.000 0.975 239 Y HN 0.535 nan 8.280 nan 0.000 0.487 240 L N 0.207 121.525 121.223 0.159 0.000 2.081 240 L HA -0.242 4.099 4.340 0.002 0.000 0.212 240 L C 2.080 179.075 176.870 0.209 0.000 1.080 240 L CA 1.675 56.560 54.840 0.075 0.000 0.754 240 L CB -1.053 40.992 42.059 -0.024 0.000 0.893 240 L HN 0.362 nan 8.230 nan 0.000 0.433 241 I N -0.593 120.200 120.570 0.372 0.000 2.394 241 I HA -0.229 3.942 4.170 0.002 0.000 0.251 241 I C 2.395 178.756 176.117 0.407 0.000 1.136 241 I CA 1.083 62.636 61.300 0.421 0.000 1.425 241 I CB -0.931 37.263 38.000 0.323 0.000 1.079 241 I HN 0.381 nan 8.210 nan 0.000 0.425 242 K N 0.421 120.951 120.400 0.217 0.000 2.057 242 K HA -0.172 4.150 4.320 0.002 0.000 0.207 242 K C 1.997 178.670 176.600 0.122 0.000 1.049 242 K CA 1.154 57.533 56.287 0.153 0.000 0.931 242 K CB -0.075 32.445 32.500 0.032 0.000 0.714 242 K HN 0.460 nan 8.250 nan 0.000 0.440 243 Q N 0.105 119.906 119.800 0.002 0.000 2.224 243 Q HA -0.056 4.286 4.340 0.002 0.000 0.203 243 Q C 1.889 177.932 176.000 0.071 0.000 0.970 243 Q CA 0.706 56.493 55.803 -0.026 0.000 0.865 243 Q CB 0.042 28.697 28.738 -0.139 0.000 0.922 243 Q HN 0.156 nan 8.270 nan 0.000 0.445 244 R N -0.061 120.536 120.500 0.162 0.000 2.235 244 R HA 0.012 4.353 4.340 0.002 0.000 0.213 244 R C 0.112 176.395 176.300 -0.029 0.000 1.059 244 R CA 0.655 56.834 56.100 0.132 0.000 0.997 244 R CB 0.205 30.613 30.300 0.179 0.000 0.884 244 R HN 0.187 nan 8.270 nan 0.000 0.462 245 F N 0.871 120.931 119.950 0.184 0.000 2.523 245 F HA 0.354 4.883 4.527 0.002 0.000 0.322 245 F C -2.196 173.645 175.800 0.069 0.000 1.361 245 F CA -2.784 55.297 58.000 0.136 0.000 1.151 245 F CB 1.054 40.138 39.000 0.140 0.000 1.391 245 F HN -0.258 nan 8.300 nan 0.000 0.566 246 P HA 0.159 nan 4.420 nan 0.000 0.265 246 P C 1.032 178.388 177.300 0.092 0.000 1.193 246 P CA 1.118 64.270 63.100 0.086 0.000 0.765 246 P CB 0.892 32.611 31.700 0.033 0.000 0.823 247 G N 1.758 110.604 108.800 0.076 0.000 2.284 247 G HA2 -0.316 3.645 3.960 0.002 0.000 0.261 247 G HA3 -0.316 3.645 3.960 0.002 0.000 0.261 247 G C 0.195 175.145 174.900 0.083 0.000 0.997 247 G CA 0.072 45.212 45.100 0.067 0.000 0.621 247 G HN 0.471 nan 8.290 nan 0.000 0.534 248 M N 1.979 121.650 119.600 0.119 0.000 2.274 248 M HA 0.485 4.967 4.480 0.002 0.000 0.344 248 M C 1.019 177.368 176.300 0.082 0.000 1.161 248 M CA 0.192 55.560 55.300 0.113 0.000 1.126 248 M CB 1.354 34.053 32.600 0.164 0.000 1.522 248 M HN 0.361 nan 8.290 nan 0.000 0.461 249 T N -0.646 113.943 114.554 0.057 0.000 2.922 249 T HA 0.357 4.708 4.350 0.002 0.000 0.285 249 T C -2.191 172.527 174.700 0.029 0.000 1.005 249 T CA -1.891 60.236 62.100 0.045 0.000 1.061 249 T CB 1.043 69.934 68.868 0.039 0.000 1.007 249 T HN 0.367 nan 8.240 nan 0.000 0.502 250 P HA -0.247 nan 4.420 nan 0.000 0.220 250 P C 1.583 178.891 177.300 0.014 0.000 1.155 250 P CA 2.043 65.162 63.100 0.033 0.000 0.880 250 P CB -0.221 31.512 31.700 0.055 0.000 0.790 251 A N -1.139 121.691 122.820 0.017 0.000 1.969 251 A HA -0.224 4.097 4.320 0.002 0.000 0.218 251 A C 2.191 179.774 177.584 -0.000 0.000 1.169 251 A CA 1.421 53.464 52.037 0.010 0.000 0.635 251 A CB -0.973 18.037 19.000 0.015 0.000 0.810 251 A HN 0.240 nan 8.150 nan 0.000 0.445 252 Q N -0.393 119.411 119.800 0.007 0.000 2.020 252 Q HA -0.038 4.303 4.340 0.002 0.000 0.198 252 Q C 2.036 178.033 176.000 -0.005 0.000 0.974 252 Q CA 1.398 57.215 55.803 0.023 0.000 0.829 252 Q CB -0.307 28.463 28.738 0.053 0.000 0.894 252 Q HN 0.705 nan 8.270 nan 0.000 0.433 253 I N 0.651 121.159 120.570 -0.102 0.000 2.127 253 I HA -0.331 3.841 4.170 0.002 0.000 0.241 253 I C 2.675 178.636 176.117 -0.260 0.000 1.075 253 I CA 1.328 62.414 61.300 -0.356 0.000 1.334 253 I CB -0.360 37.356 38.000 -0.473 0.000 1.040 253 I HN 0.174 nan 8.210 nan 0.000 0.405 254 R N 0.733 121.154 120.500 -0.131 0.000 2.117 254 R HA -0.224 4.118 4.340 0.002 0.000 0.243 254 R C 2.575 178.821 176.300 -0.090 0.000 1.143 254 R CA 1.528 57.578 56.100 -0.083 0.000 0.968 254 R CB -0.206 30.087 30.300 -0.012 0.000 0.863 254 R HN 0.209 nan 8.270 nan 0.000 0.444 255 R N -0.551 119.914 120.500 -0.058 0.000 2.073 255 R HA -0.152 4.189 4.340 0.002 0.000 0.229 255 R C 1.961 178.215 176.300 -0.077 0.000 1.120 255 R CA 1.451 57.518 56.100 -0.055 0.000 0.967 255 R CB -0.556 29.727 30.300 -0.028 0.000 0.862 255 R HN 0.318 nan 8.270 nan 0.000 0.436 256 Y N 0.913 121.103 120.300 -0.184 0.000 2.145 256 Y HA -0.148 4.404 4.550 0.002 0.000 0.286 256 Y C 2.120 177.785 175.900 -0.392 0.000 1.145 256 Y CA 1.672 59.645 58.100 -0.211 0.000 1.148 256 Y CB -0.488 37.941 38.460 -0.053 0.000 0.981 256 Y HN 0.143 nan 8.280 nan 0.000 0.507 257 A N 0.094 122.830 122.820 -0.139 0.000 2.125 257 A HA -0.193 4.128 4.320 0.002 0.000 0.219 257 A C 1.971 179.477 177.584 -0.129 0.000 1.156 257 A CA 1.617 53.530 52.037 -0.207 0.000 0.671 257 A CB -0.716 17.827 19.000 -0.762 0.000 0.794 257 A HN 0.662 nan 8.150 nan 0.000 0.459 258 E N -0.137 119.961 120.200 -0.169 0.000 2.267 258 E HA -0.245 4.106 4.350 0.002 0.000 0.197 258 E C 2.054 178.557 176.600 -0.161 0.000 0.998 258 E CA 1.220 57.545 56.400 -0.124 0.000 0.830 258 E CB -0.228 29.399 29.700 -0.122 0.000 0.751 258 E HN 0.856 nan 8.360 nan 0.000 0.491 259 R N 0.254 120.552 120.500 -0.337 0.000 2.237 259 R HA -0.097 4.244 4.340 0.002 0.000 0.219 259 R C 1.102 177.249 176.300 -0.255 0.000 1.080 259 R CA 0.828 56.688 56.100 -0.401 0.000 0.995 259 R CB -0.114 29.773 30.300 -0.688 0.000 0.875 259 R HN 0.215 nan 8.270 nan 0.000 0.462 260 W N 2.305 123.604 121.300 -0.002 0.000 3.278 260 W HA 0.272 4.934 4.660 0.003 0.000 0.308 260 W C 0.257 176.794 176.519 0.031 0.000 1.253 260 W CA -1.010 56.367 57.345 0.052 0.000 1.759 260 W CB -0.088 29.429 29.460 0.095 0.000 1.093 260 W HN 0.037 nan 8.180 nan 0.000 0.648 261 K N 3.373 123.852 120.400 0.132 0.000 2.485 261 K HA -0.044 4.277 4.320 0.002 0.000 0.277 261 K C -1.574 174.951 176.600 -0.124 0.000 0.990 261 K CA -0.326 55.955 56.287 -0.010 0.000 0.994 261 K CB 1.030 33.498 32.500 -0.053 0.000 0.906 261 K HN -0.194 nan 8.250 nan 0.000 0.488 262 P HA 0.145 nan 4.420 nan 0.000 0.240 262 P C -1.229 175.719 177.300 -0.586 0.000 1.854 262 P CA -0.285 62.516 63.100 -0.498 0.000 1.081 262 P CB -0.348 30.967 31.700 -0.640 0.000 1.646 263 W N -0.224 121.167 121.300 0.151 0.000 2.128 263 W HA 0.414 5.075 4.660 0.002 0.000 0.356 263 W C 1.626 178.245 176.519 0.167 0.000 0.891 263 W CA -0.626 56.837 57.345 0.197 0.000 2.408 263 W CB 0.449 30.041 29.460 0.219 0.000 1.234 263 W HN -0.090 nan 8.180 nan 0.000 0.597 264 R N 0.070 120.743 120.500 0.288 0.000 2.139 264 R HA -0.151 4.191 4.340 0.002 0.000 0.243 264 R C 2.051 178.450 176.300 0.165 0.000 1.145 264 R CA 1.868 58.135 56.100 0.280 0.000 0.976 264 R CB -0.209 30.255 30.300 0.273 0.000 0.866 264 R HN 0.065 nan 8.270 nan 0.000 0.449 265 S N -0.267 115.450 115.700 0.029 0.000 2.368 265 S HA -0.152 4.320 4.470 0.002 0.000 0.225 265 S C 1.548 175.982 174.600 -0.276 0.000 1.030 265 S CA 1.257 59.338 58.200 -0.199 0.000 0.999 265 S CB -0.268 62.744 63.200 -0.313 0.000 0.844 265 S HN 0.317 nan 8.310 nan 0.000 0.459 266 Y N 1.694 121.970 120.300 -0.039 0.000 2.163 266 Y HA -0.044 4.508 4.550 0.003 0.000 0.288 266 Y C 2.688 178.514 175.900 -0.124 0.000 1.136 266 Y CA 0.494 58.525 58.100 -0.115 0.000 1.147 266 Y CB -1.074 37.348 38.460 -0.064 0.000 0.987 266 Y HN 0.245 nan 8.280 nan 0.000 0.509 267 A N 0.141 122.969 122.820 0.012 0.000 1.917 267 A HA -0.254 4.067 4.320 0.002 0.000 0.219 267 A C 2.283 179.689 177.584 -0.296 0.000 1.182 267 A CA 1.980 53.818 52.037 -0.332 0.000 0.633 267 A CB -1.274 17.317 19.000 -0.682 0.000 0.819 267 A HN 0.510 nan 8.150 nan 0.000 0.448 268 L N -0.505 120.580 121.223 -0.229 0.000 2.042 268 L HA -0.159 4.182 4.340 0.002 0.000 0.210 268 L C 2.335 178.881 176.870 -0.541 0.000 1.076 268 L CA 1.761 56.262 54.840 -0.565 0.000 0.749 268 L CB -0.259 41.276 42.059 -0.873 0.000 0.893 268 L HN 0.428 nan 8.230 nan 0.000 0.432 269 L N -1.205 119.817 121.223 -0.334 0.000 2.017 269 L HA -0.245 4.096 4.340 0.002 0.000 0.208 269 L C 2.515 179.377 176.870 -0.013 0.000 1.073 269 L CA 1.612 56.400 54.840 -0.088 0.000 0.745 269 L CB -0.808 41.120 42.059 -0.218 0.000 0.894 269 L HN 0.373 nan 8.230 nan 0.000 0.432 270 H N -0.372 118.624 119.070 -0.124 0.000 2.290 270 H HA -0.170 4.388 4.556 0.003 0.000 0.298 270 H C 2.305 177.567 175.328 -0.109 0.000 1.087 270 H CA 1.925 57.890 56.048 -0.139 0.000 1.291 270 H CB -0.061 29.556 29.762 -0.242 0.000 1.369 270 H HN 0.201 nan 8.280 nan 0.000 0.492 271 I N -0.610 119.857 120.570 -0.170 0.000 2.335 271 I HA -0.314 3.857 4.170 0.002 0.000 0.251 271 I C 1.781 177.924 176.117 0.043 0.000 1.129 271 I CA 0.689 61.802 61.300 -0.311 0.000 1.402 271 I CB -0.193 37.464 38.000 -0.571 0.000 1.069 271 I HN 0.419 nan 8.210 nan 0.000 0.424 272 W N 0.511 121.775 121.300 -0.060 0.000 2.381 272 W HA -0.164 4.497 4.660 0.001 0.000 0.301 272 W C 1.634 178.035 176.519 -0.196 0.000 1.205 272 W CA 0.878 58.182 57.345 -0.068 0.000 1.285 272 W CB -0.846 28.647 29.460 0.055 0.000 1.133 272 W HN 0.140 nan 8.180 nan 0.000 0.521 273 Y N -0.422 120.042 120.300 0.274 0.000 2.718 273 Y HA 0.227 4.778 4.550 0.002 0.000 0.322 273 Y C 0.134 176.114 175.900 0.134 0.000 1.122 273 Y CA 0.364 58.585 58.100 0.202 0.000 1.348 273 Y CB -0.256 38.339 38.460 0.224 0.000 1.174 273 Y HN -0.388 nan 8.280 nan 0.000 0.523 274 T N -0.445 114.215 114.554 0.177 0.000 3.133 274 T HA 0.066 4.417 4.350 0.002 0.000 0.368 274 T C 1.002 175.801 174.700 0.165 0.000 1.190 274 T CA -0.525 61.682 62.100 0.177 0.000 1.282 274 T CB 0.887 69.880 68.868 0.207 0.000 1.042 274 T HN 0.427 nan 8.240 nan 0.000 0.536 275 E N 2.673 122.943 120.200 0.116 0.000 2.130 275 E HA -0.157 4.194 4.350 0.002 0.000 0.196 275 E C 2.145 178.806 176.600 0.102 0.000 0.998 275 E CA 1.848 58.300 56.400 0.086 0.000 0.806 275 E CB -0.154 29.581 29.700 0.057 0.000 0.738 275 E HN 0.748 nan 8.360 nan 0.000 0.459 276 G N 0.835 109.703 108.800 0.112 0.000 2.434 276 G HA2 -0.274 3.687 3.960 0.002 0.000 0.214 276 G HA3 -0.274 3.687 3.960 0.002 0.000 0.214 276 G C 0.086 175.048 174.900 0.104 0.000 1.202 276 G CA 0.271 45.422 45.100 0.086 0.000 0.788 276 G HN 0.461 nan 8.290 nan 0.000 0.539 277 W N 2.489 123.784 121.300 -0.008 0.000 2.807 277 W HA 0.002 4.664 4.660 0.003 0.000 0.305 277 W C 0.622 177.088 176.519 -0.089 0.000 0.908 277 W CA 1.467 58.794 57.345 -0.029 0.000 1.136 277 W CB 0.278 29.728 29.460 -0.017 0.000 1.103 277 W HN 0.546 nan 8.180 nan 0.000 0.527 278 Q N 6.290 125.427 119.800 -1.105 0.000 2.426 278 Q HA 0.453 4.795 4.340 0.002 0.000 0.278 278 Q C -2.820 172.105 176.000 -1.792 0.000 1.007 278 Q CA -1.942 53.218 55.803 -1.071 0.000 0.850 278 Q CB 2.289 30.733 28.738 -0.490 0.000 1.427 278 Q HN 0.208 nan 8.270 nan 0.000 0.391 279 P HA 0.165 nan 4.420 nan 0.000 0.286 279 P C -0.838 176.298 177.300 -0.274 0.000 1.293 279 P CA -0.080 62.548 63.100 -0.786 0.000 0.770 279 P CB 0.618 32.012 31.700 -0.510 0.000 1.206 280 D N 0.142 120.615 120.400 0.121 0.000 2.308 280 D HA 0.274 4.915 4.640 0.002 0.000 0.242 280 D C 0.136 176.508 176.300 0.120 0.000 1.059 280 D CA -0.154 53.896 54.000 0.083 0.000 0.830 280 D CB 1.667 42.522 40.800 0.091 0.000 1.161 280 D HN 0.311 nan 8.370 nan 0.000 0.494 281 E N 0.000 120.224 120.200 0.041 0.000 2.725 281 E HA 0.000 4.351 4.350 0.002 0.000 0.291 281 E CA 0.000 56.425 56.400 0.042 0.000 0.976 281 E CB 0.000 29.709 29.700 0.016 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440