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 3c4p_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.707 174.600 0.179 0.000 1.055 26 S CA 0.000 58.249 58.200 0.081 0.000 1.107 26 S CB 0.000 63.231 63.200 0.051 0.000 0.593 27 P HA 0.275 nan 4.420 nan 0.000 0.272 27 P C -0.540 176.718 177.300 -0.069 0.000 1.223 27 P CA -0.320 62.794 63.100 0.022 0.000 0.784 27 P CB 0.357 32.037 31.700 -0.033 0.000 0.923 28 Q N 2.603 122.206 119.800 -0.329 0.000 2.474 28 Q HA 0.011 4.352 4.340 0.002 0.000 0.256 28 Q C -1.487 174.326 176.000 -0.312 0.000 1.048 28 Q CA -1.071 54.331 55.803 -0.668 0.000 0.922 28 Q CB -0.447 28.003 28.738 -0.480 0.000 1.288 28 Q HN 0.351 nan 8.270 nan 0.000 0.484 29 P HA -0.231 nan 4.420 nan 0.000 0.215 29 P C 0.873 178.061 177.300 -0.186 0.000 1.163 29 P CA 1.516 64.535 63.100 -0.135 0.000 0.894 29 P CB 0.135 31.793 31.700 -0.070 0.000 0.791 30 L N -0.897 120.216 121.223 -0.184 0.000 2.141 30 L HA -0.145 4.197 4.340 0.002 0.000 0.209 30 L C 2.345 179.032 176.870 -0.304 0.000 1.094 30 L CA 1.372 56.056 54.840 -0.260 0.000 0.763 30 L CB -0.905 41.086 42.059 -0.114 0.000 0.908 30 L HN 0.049 nan 8.230 nan 0.000 0.437 31 E N -0.097 119.979 120.200 -0.207 0.000 2.077 31 E HA -0.291 4.060 4.350 0.002 0.000 0.193 31 E C 2.143 178.635 176.600 -0.180 0.000 0.989 31 E CA 1.226 57.525 56.400 -0.169 0.000 0.800 31 E CB -0.047 29.578 29.700 -0.124 0.000 0.746 31 E HN 0.308 nan 8.360 nan 0.000 0.452 32 Q N 1.110 120.806 119.800 -0.174 0.000 2.084 32 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 32 Q C 1.893 177.772 176.000 -0.201 0.000 0.978 32 Q CA 1.320 57.036 55.803 -0.145 0.000 0.844 32 Q CB -0.190 28.484 28.738 -0.106 0.000 0.898 32 Q HN 0.318 nan 8.270 nan 0.000 0.426 33 I N 0.054 120.433 120.570 -0.317 0.000 2.226 33 I HA -0.301 3.870 4.170 0.002 0.000 0.245 33 I C 2.113 177.965 176.117 -0.442 0.000 1.100 33 I CA 1.362 62.391 61.300 -0.452 0.000 1.374 33 I CB -0.220 37.301 38.000 -0.799 0.000 1.057 33 I HN 0.194 nan 8.210 nan 0.000 0.413 34 K N 0.605 120.729 120.400 -0.460 0.000 2.097 34 K HA -0.139 4.183 4.320 0.002 0.000 0.206 34 K C 2.093 178.618 176.600 -0.125 0.000 1.049 34 K CA 1.218 57.345 56.287 -0.267 0.000 0.933 34 K CB -0.191 32.191 32.500 -0.196 0.000 0.717 34 K HN 0.262 nan 8.250 nan 0.000 0.442 35 L N 0.704 121.854 121.223 -0.121 0.000 2.046 35 L HA -0.214 4.127 4.340 0.002 0.000 0.208 35 L C 2.388 179.226 176.870 -0.054 0.000 1.077 35 L CA 1.166 55.964 54.840 -0.069 0.000 0.747 35 L CB -0.333 41.688 42.059 -0.064 0.000 0.896 35 L HN 0.105 nan 8.230 nan 0.000 0.432 36 S N -0.691 114.963 115.700 -0.076 0.000 2.368 36 S HA -0.175 4.296 4.470 0.002 0.000 0.224 36 S C 1.840 176.434 174.600 -0.010 0.000 1.029 36 S CA 1.131 59.304 58.200 -0.045 0.000 0.988 36 S CB -0.171 62.993 63.200 -0.059 0.000 0.838 36 S HN 0.433 nan 8.310 nan 0.000 0.462 37 E N 0.787 120.984 120.200 -0.006 0.000 2.106 37 E HA -0.101 4.250 4.350 0.002 0.000 0.192 37 E C 2.246 178.875 176.600 0.049 0.000 0.984 37 E CA 1.019 57.454 56.400 0.059 0.000 0.806 37 E CB -0.182 29.593 29.700 0.125 0.000 0.750 37 E HN 0.388 nan 8.360 nan 0.000 0.458 38 S N 0.598 116.313 115.700 0.026 0.000 2.368 38 S HA -0.212 4.259 4.470 0.002 0.000 0.225 38 S C 1.960 176.572 174.600 0.019 0.000 1.030 38 S CA 1.379 59.594 58.200 0.025 0.000 0.999 38 S CB 0.003 63.211 63.200 0.013 0.000 0.844 38 S HN 0.203 nan 8.310 nan 0.000 0.459 39 Q N -0.018 119.788 119.800 0.010 0.000 2.123 39 Q HA 0.128 4.469 4.340 0.002 0.000 0.199 39 Q C 2.090 178.101 176.000 0.017 0.000 0.966 39 Q CA 1.219 57.027 55.803 0.009 0.000 0.845 39 Q CB -0.120 28.618 28.738 0.000 0.000 0.907 39 Q HN 0.494 nan 8.270 nan 0.000 0.439 40 L N -0.495 120.743 121.223 0.025 0.000 2.446 40 L HA 0.069 4.410 4.340 0.002 0.000 0.219 40 L C 0.518 177.412 176.870 0.040 0.000 1.116 40 L CA -0.049 54.811 54.840 0.033 0.000 0.844 40 L CB 0.192 42.277 42.059 0.043 0.000 0.970 40 L HN 0.024 nan 8.230 nan 0.000 0.457 41 S N 0.114 115.840 115.700 0.043 0.000 3.533 41 S HA -0.165 4.306 4.470 0.002 0.000 0.347 41 S C 0.582 175.219 174.600 0.062 0.000 1.101 41 S CA 0.464 58.694 58.200 0.049 0.000 1.009 41 S CB -1.710 61.512 63.200 0.037 0.000 0.916 41 S HN 0.686 nan 8.310 nan 0.000 0.496 42 G N 0.002 108.850 108.800 0.080 0.000 2.887 42 G HA2 0.714 4.675 3.960 0.002 0.000 0.277 42 G HA3 0.714 4.675 3.960 0.002 0.000 0.277 42 G C -0.627 174.361 174.900 0.147 0.000 1.346 42 G CA -1.049 44.113 45.100 0.103 0.000 1.058 42 G HN 0.256 nan 8.290 nan 0.000 0.535 43 R N -0.367 120.249 120.500 0.193 0.000 2.437 43 R HA 0.513 4.855 4.340 0.002 0.000 0.310 43 R C -1.223 175.344 176.300 0.445 0.000 0.955 43 R CA -0.539 55.736 56.100 0.291 0.000 0.851 43 R CB 1.975 32.394 30.300 0.198 0.000 1.161 43 R HN 0.243 nan 8.270 nan 0.000 0.446 44 V N 1.252 121.448 119.914 0.471 0.000 2.532 44 V HA 0.634 4.755 4.120 0.002 0.000 0.295 44 V C 0.564 176.947 176.094 0.482 0.000 1.041 44 V CA -0.683 61.843 62.300 0.377 0.000 0.926 44 V CB 1.991 33.933 31.823 0.198 0.000 0.992 44 V HN 0.928 nan 8.190 nan 0.000 0.457 45 G N 4.237 113.001 108.800 -0.059 0.000 2.530 45 G HA2 0.682 4.643 3.960 0.002 0.000 0.316 45 G HA3 0.682 4.643 3.960 0.002 0.000 0.316 45 G C -1.042 173.813 174.900 -0.074 0.000 1.298 45 G CA -0.428 44.562 45.100 -0.182 0.000 0.948 45 G HN 0.470 nan 8.290 nan 0.000 0.486 46 M N 2.997 122.665 119.600 0.113 0.000 2.433 46 M HA 0.578 5.059 4.480 0.002 0.000 0.290 46 M C -2.145 174.206 176.300 0.085 0.000 1.173 46 M CA -0.779 54.558 55.300 0.063 0.000 0.905 46 M CB 2.168 34.810 32.600 0.071 0.000 1.692 46 M HN 0.332 nan 8.290 nan 0.000 0.462 47 I N 2.570 123.166 120.570 0.043 0.000 2.647 47 I HA 0.419 4.590 4.170 0.002 0.000 0.295 47 I C -0.827 175.309 176.117 0.032 0.000 1.078 47 I CA -0.344 60.985 61.300 0.048 0.000 1.048 47 I CB 2.372 40.401 38.000 0.049 0.000 1.239 47 I HN 0.752 nan 8.210 nan 0.000 0.421 48 E N 7.233 127.448 120.200 0.025 0.000 2.191 48 E HA 0.496 4.848 4.350 0.002 0.000 0.263 48 E C -1.604 174.989 176.600 -0.012 0.000 0.881 48 E CA -0.589 55.816 56.400 0.009 0.000 0.757 48 E CB 2.124 31.817 29.700 -0.011 0.000 1.147 48 E HN 0.599 nan 8.360 nan 0.000 0.414 49 M N 4.345 123.941 119.600 -0.006 0.000 2.395 49 M HA 0.283 4.765 4.480 0.002 0.000 0.307 49 M C -1.254 175.031 176.300 -0.025 0.000 1.091 49 M CA -0.782 54.511 55.300 -0.011 0.000 0.919 49 M CB 1.782 34.389 32.600 0.011 0.000 1.662 49 M HN 0.479 nan 8.290 nan 0.000 0.440 50 D N 3.083 123.457 120.400 -0.044 0.000 2.417 50 D HA 0.059 4.700 4.640 0.002 0.000 0.250 50 D C 0.693 176.984 176.300 -0.016 0.000 1.166 50 D CA -0.076 53.896 54.000 -0.047 0.000 0.881 50 D CB 1.022 41.788 40.800 -0.056 0.000 1.164 50 D HN 0.636 nan 8.370 nan 0.000 0.467 51 L N 5.071 126.294 121.223 -0.001 0.000 2.027 51 L HA 0.037 4.378 4.340 0.002 0.000 0.206 51 L C 1.995 178.863 176.870 -0.004 0.000 1.074 51 L CA 2.159 57.005 54.840 0.009 0.000 0.745 51 L CB -0.840 41.232 42.059 0.022 0.000 0.898 51 L HN 0.602 nan 8.230 nan 0.000 0.433 52 A N -0.990 121.822 122.820 -0.013 0.000 1.858 52 A HA -0.198 4.123 4.320 0.002 0.000 0.216 52 A C 2.434 180.008 177.584 -0.015 0.000 1.190 52 A CA 2.212 54.239 52.037 -0.017 0.000 0.617 52 A CB -1.027 17.960 19.000 -0.023 0.000 0.827 52 A HN 0.619 nan 8.150 nan 0.000 0.443 53 S N -2.613 113.076 115.700 -0.018 0.000 2.503 53 S HA 0.381 4.852 4.470 0.002 0.000 0.217 53 S C 1.534 176.127 174.600 -0.013 0.000 0.999 53 S CA 1.190 59.380 58.200 -0.017 0.000 0.914 53 S CB -0.011 63.176 63.200 -0.021 0.000 0.782 53 S HN 1.985 nan 8.310 nan 0.000 0.520 54 G N 1.586 110.380 108.800 -0.011 0.000 2.184 54 G HA2 -0.285 3.676 3.960 0.002 0.000 0.264 54 G HA3 -0.285 3.676 3.960 0.002 0.000 0.264 54 G C 0.146 175.041 174.900 -0.008 0.000 0.975 54 G CA 0.112 45.209 45.100 -0.006 0.000 0.642 54 G HN 0.610 nan 8.290 nan 0.000 0.536 55 R N 0.747 121.237 120.500 -0.016 0.000 2.590 55 R HA 0.387 4.728 4.340 0.002 0.000 0.274 55 R C 0.124 176.413 176.300 -0.019 0.000 1.061 55 R CA 0.438 56.527 56.100 -0.018 0.000 1.081 55 R CB 0.357 30.642 30.300 -0.025 0.000 0.984 55 R HN 0.156 nan 8.270 nan 0.000 0.448 56 T N 4.350 118.897 114.554 -0.012 0.000 2.761 56 T HA 0.143 4.494 4.350 0.002 0.000 0.296 56 T C 1.439 176.129 174.700 -0.017 0.000 0.934 56 T CA -0.183 61.913 62.100 -0.007 0.000 1.091 56 T CB 0.506 69.377 68.868 0.006 0.000 0.896 56 T HN 0.420 nan 8.240 nan 0.000 0.515 57 L N 2.376 123.582 121.223 -0.029 0.000 2.286 57 L HA 0.212 4.553 4.340 0.002 0.000 0.203 57 L C 0.849 177.705 176.870 -0.023 0.000 1.068 57 L CA 0.450 55.263 54.840 -0.045 0.000 0.811 57 L CB 0.146 42.148 42.059 -0.094 0.000 0.989 57 L HN 0.544 nan 8.230 nan 0.000 0.467 58 T N -0.201 114.350 114.554 -0.005 0.000 2.956 58 T HA 0.765 5.116 4.350 0.002 0.000 0.312 58 T C -1.002 173.732 174.700 0.057 0.000 1.151 58 T CA -0.564 61.551 62.100 0.024 0.000 1.024 58 T CB 2.627 71.504 68.868 0.015 0.000 1.140 58 T HN 0.121 nan 8.240 nan 0.000 0.473 59 A N 2.021 124.900 122.820 0.100 0.000 2.547 59 A HA 0.821 5.143 4.320 0.002 0.000 0.297 59 A C -2.236 175.499 177.584 0.252 0.000 1.056 59 A CA -0.819 51.298 52.037 0.133 0.000 0.688 59 A CB 1.820 20.868 19.000 0.079 0.000 1.282 59 A HN 0.837 nan 8.150 nan 0.000 0.400 60 W N 3.144 124.457 121.300 0.022 0.000 3.326 60 W HA 0.386 5.047 4.660 0.002 0.000 0.333 60 W C -0.281 176.283 176.519 0.074 0.000 1.108 60 W CA -0.462 56.905 57.345 0.038 0.000 1.245 60 W CB 1.023 30.499 29.460 0.026 0.000 1.331 60 W HN 1.014 nan 8.180 nan 0.000 0.464 61 R N 2.376 122.597 120.500 -0.466 0.000 3.502 61 R HA -0.243 4.098 4.340 0.002 0.000 0.266 61 R C 1.047 177.386 176.300 0.064 0.000 1.077 61 R CA 0.976 56.951 56.100 -0.207 0.000 0.718 61 R CB -1.692 28.558 30.300 -0.084 0.000 1.120 61 R HN 0.444 nan 8.270 nan 0.000 0.457 62 A N -0.061 122.781 122.820 0.036 0.000 2.168 62 A HA -0.090 4.232 4.320 0.002 0.000 0.215 62 A C 1.238 178.875 177.584 0.088 0.000 1.152 62 A CA 1.092 53.181 52.037 0.087 0.000 0.716 62 A CB 0.159 19.199 19.000 0.065 0.000 0.794 62 A HN 0.262 nan 8.150 nan 0.000 0.465 63 D N 0.027 120.457 120.400 0.051 0.000 2.395 63 D HA 0.119 4.760 4.640 0.002 0.000 0.213 63 D C -0.052 176.269 176.300 0.035 0.000 1.110 63 D CA 0.077 54.098 54.000 0.036 0.000 0.835 63 D CB 0.262 41.062 40.800 -0.001 0.000 0.965 63 D HN 0.560 nan 8.370 nan 0.000 0.505 64 E N 0.787 121.035 120.200 0.080 0.000 2.313 64 E HA 0.311 4.663 4.350 0.002 0.000 0.272 64 E C 0.225 176.841 176.600 0.025 0.000 1.038 64 E CA -0.484 55.919 56.400 0.004 0.000 0.863 64 E CB 1.740 31.403 29.700 -0.061 0.000 1.060 64 E HN -0.102 nan 8.360 nan 0.000 0.402 65 R N 1.657 122.069 120.500 -0.148 0.000 2.441 65 R HA 0.361 4.702 4.340 0.002 0.000 0.284 65 R C -0.757 175.293 176.300 -0.416 0.000 1.070 65 R CA 0.052 56.066 56.100 -0.144 0.000 1.047 65 R CB 0.483 30.703 30.300 -0.133 0.000 1.016 65 R HN 0.322 nan 8.270 nan 0.000 0.477 66 F N 2.080 121.912 119.950 -0.197 0.000 2.578 66 F HA 0.350 4.878 4.527 0.002 0.000 0.311 66 F C -2.038 173.567 175.800 -0.327 0.000 1.094 66 F CA -2.925 54.915 58.000 -0.267 0.000 0.923 66 F CB 1.859 40.607 39.000 -0.420 0.000 1.230 66 F HN 0.306 nan 8.300 nan 0.000 0.450 67 P HA 0.161 nan 4.420 nan 0.000 0.264 67 P C 0.502 177.742 177.300 -0.099 0.000 1.193 67 P CA 0.209 63.273 63.100 -0.060 0.000 0.763 67 P CB 0.568 32.270 31.700 0.004 0.000 0.810 68 M N 1.984 121.553 119.600 -0.051 0.000 2.254 68 M HA -0.087 4.395 4.480 0.002 0.000 0.265 68 M C 1.002 177.435 176.300 0.222 0.000 1.066 68 M CA 1.279 56.628 55.300 0.083 0.000 1.123 68 M CB -0.505 32.188 32.600 0.156 0.000 1.388 68 M HN 0.421 nan 8.290 nan 0.000 0.425 69 M N -1.391 118.309 119.600 0.166 0.000 7.319 69 M HA -0.369 4.113 4.480 0.002 0.000 0.104 69 M C 1.117 177.591 176.300 0.289 0.000 0.480 69 M CA 1.299 56.709 55.300 0.185 0.000 1.311 69 M CB -1.399 31.283 32.600 0.137 0.000 0.421 69 M HN 0.016 nan 8.290 nan 0.000 0.263 70 S N -0.134 115.668 115.700 0.170 0.000 2.547 70 S HA -0.088 4.383 4.470 0.002 0.000 0.235 70 S C 1.622 176.225 174.600 0.005 0.000 0.980 70 S CA 1.456 59.698 58.200 0.070 0.000 0.941 70 S CB -0.770 62.414 63.200 -0.025 0.000 0.763 70 S HN 0.793 nan 8.310 nan 0.000 0.532 71 T N 0.492 115.123 114.554 0.128 0.000 2.929 71 T HA -0.156 4.195 4.350 0.002 0.000 0.271 71 T C 1.563 176.332 174.700 0.116 0.000 1.085 71 T CA 1.062 63.232 62.100 0.117 0.000 1.125 71 T CB -0.880 68.121 68.868 0.221 0.000 0.874 71 T HN 0.584 nan 8.240 nan 0.000 0.494 72 F N 1.997 121.990 119.950 0.072 0.000 2.333 72 F HA 0.193 4.721 4.527 0.002 0.000 0.300 72 F C 1.854 177.672 175.800 0.030 0.000 1.083 72 F CA 0.428 58.457 58.000 0.048 0.000 1.395 72 F CB -0.550 38.460 39.000 0.017 0.000 1.056 72 F HN 0.062 nan 8.300 nan 0.000 0.529 73 K N 0.717 120.647 120.400 -0.783 0.000 2.283 73 K HA -0.028 4.294 4.320 0.002 0.000 0.202 73 K C 1.973 178.400 176.600 -0.287 0.000 1.048 73 K CA 1.050 56.886 56.287 -0.750 0.000 0.948 73 K CB -0.212 31.882 32.500 -0.676 0.000 0.742 73 K HN 0.297 nan 8.250 nan 0.000 0.458 74 V N 0.592 120.431 119.914 -0.125 0.000 2.379 74 V HA -0.192 3.929 4.120 0.002 0.000 0.245 74 V C 2.121 178.248 176.094 0.055 0.000 1.044 74 V CA 1.328 63.628 62.300 0.001 0.000 1.036 74 V CB -0.162 31.692 31.823 0.050 0.000 0.664 74 V HN 0.064 nan 8.190 nan 0.000 0.453 75 V N -0.130 119.834 119.914 0.085 0.000 2.358 75 V HA -0.224 3.897 4.120 0.002 0.000 0.246 75 V C 2.387 178.546 176.094 0.108 0.000 1.047 75 V CA 1.877 64.281 62.300 0.172 0.000 1.035 75 V CB -0.631 31.332 31.823 0.234 0.000 0.658 75 V HN 0.510 nan 8.190 nan 0.000 0.452 76 L N 0.287 121.534 121.223 0.041 0.000 1.990 76 L HA -0.221 4.121 4.340 0.002 0.000 0.213 76 L C 2.325 179.142 176.870 -0.089 0.000 1.072 76 L CA 2.391 57.215 54.840 -0.026 0.000 0.755 76 L CB -0.974 41.029 42.059 -0.093 0.000 0.889 76 L HN 0.367 nan 8.230 nan 0.000 0.432 77 c N 0.032 118.588 118.600 -0.074 0.000 2.448 77 c HA 0.080 4.651 4.570 0.002 0.000 0.280 77 c C 2.734 176.861 174.090 0.061 0.000 1.398 77 c CA 0.240 56.558 56.329 -0.018 0.000 1.774 77 c CB -1.892 40.599 42.510 -0.031 0.000 1.888 77 c HN 0.788 nan 8.230 nan 0.000 0.519 78 G N 0.803 109.636 108.800 0.055 0.000 2.418 78 G HA2 -0.092 3.869 3.960 0.002 0.000 0.217 78 G HA3 -0.092 3.869 3.960 0.002 0.000 0.217 78 G C 1.868 176.687 174.900 -0.134 0.000 1.158 78 G CA 1.036 46.184 45.100 0.079 0.000 0.771 78 G HN 0.585 nan 8.290 nan 0.000 0.545 79 A N -0.009 122.507 122.820 -0.507 0.000 1.930 79 A HA 0.139 4.460 4.320 0.002 0.000 0.217 79 A C 2.594 179.917 177.584 -0.434 0.000 1.175 79 A CA 1.675 53.073 52.037 -1.065 0.000 0.627 79 A CB -0.510 17.792 19.000 -1.163 0.000 0.815 79 A HN 0.247 nan 8.150 nan 0.000 0.443 80 V N 0.078 119.862 119.914 -0.217 0.000 2.295 80 V HA -0.255 3.866 4.120 0.002 0.000 0.246 80 V C 2.545 178.623 176.094 -0.027 0.000 1.049 80 V CA 1.995 64.242 62.300 -0.089 0.000 1.024 80 V CB -0.736 31.065 31.823 -0.036 0.000 0.648 80 V HN 0.573 nan 8.190 nan 0.000 0.447 81 L N 0.004 121.237 121.223 0.015 0.000 2.141 81 L HA -0.122 4.219 4.340 0.002 0.000 0.209 81 L C 2.700 179.585 176.870 0.026 0.000 1.094 81 L CA 1.338 56.207 54.840 0.049 0.000 0.763 81 L CB -0.760 41.346 42.059 0.078 0.000 0.908 81 L HN 0.352 nan 8.230 nan 0.000 0.437 82 A N 0.311 123.134 122.820 0.005 0.000 1.940 82 A HA -0.219 4.102 4.320 0.002 0.000 0.219 82 A C 2.395 179.995 177.584 0.027 0.000 1.176 82 A CA 1.579 53.644 52.037 0.046 0.000 0.631 82 A CB -0.439 18.623 19.000 0.104 0.000 0.814 82 A HN 0.352 nan 8.150 nan 0.000 0.446 83 R N -0.778 119.714 120.500 -0.012 0.000 2.092 83 R HA -0.043 4.298 4.340 0.002 0.000 0.231 83 R C 2.039 178.348 176.300 0.015 0.000 1.119 83 R CA 1.277 57.378 56.100 0.001 0.000 0.970 83 R CB -0.601 29.689 30.300 -0.017 0.000 0.864 83 R HN 0.390 nan 8.270 nan 0.000 0.440 84 V N 1.927 121.852 119.914 0.017 0.000 2.255 84 V HA -0.273 3.848 4.120 0.002 0.000 0.247 84 V C 1.618 177.725 176.094 0.022 0.000 1.051 84 V CA 2.067 64.381 62.300 0.024 0.000 1.018 84 V CB -0.492 31.350 31.823 0.032 0.000 0.641 84 V HN 0.255 nan 8.190 nan 0.000 0.445 85 D N 0.547 120.962 120.400 0.025 0.000 2.158 85 D HA -0.157 4.485 4.640 0.002 0.000 0.197 85 D C 1.961 178.277 176.300 0.026 0.000 0.995 85 D CA 1.763 55.778 54.000 0.026 0.000 0.846 85 D CB -0.287 40.533 40.800 0.034 0.000 0.941 85 D HN 0.500 nan 8.370 nan 0.000 0.456 86 A N -0.552 122.286 122.820 0.030 0.000 2.238 86 A HA 0.401 4.723 4.320 0.002 0.000 0.208 86 A C 1.767 179.365 177.584 0.024 0.000 1.177 86 A CA 1.042 53.096 52.037 0.029 0.000 0.804 86 A CB -0.238 18.784 19.000 0.035 0.000 0.823 86 A HN 0.254 nan 8.150 nan 0.000 0.482 87 G N -0.531 108.282 108.800 0.021 0.000 2.148 87 G HA2 -0.247 3.714 3.960 0.002 0.000 0.254 87 G HA3 -0.247 3.714 3.960 0.002 0.000 0.254 87 G C 0.312 175.224 174.900 0.020 0.000 0.981 87 G CA 0.541 45.653 45.100 0.019 0.000 0.670 87 G HN 0.470 nan 8.290 nan 0.000 0.528 88 D N -0.118 120.294 120.400 0.021 0.000 2.349 88 D HA 0.282 4.924 4.640 0.002 0.000 0.214 88 D C 0.841 177.153 176.300 0.019 0.000 1.063 88 D CA 0.905 54.917 54.000 0.020 0.000 0.847 88 D CB 0.758 41.570 40.800 0.021 0.000 0.933 88 D HN 0.570 nan 8.370 nan 0.000 0.513 89 E N 0.232 120.444 120.200 0.019 0.000 2.390 89 E HA 0.351 4.702 4.350 0.002 0.000 0.277 89 E C -1.748 174.867 176.600 0.025 0.000 0.939 89 E CA -0.614 55.798 56.400 0.021 0.000 0.769 89 E CB 1.415 31.125 29.700 0.016 0.000 1.251 89 E HN -0.310 nan 8.360 nan 0.000 0.450 90 Q N 2.501 122.317 119.800 0.027 0.000 2.337 90 Q HA 0.447 4.788 4.340 0.002 0.000 0.270 90 Q C 0.343 176.366 176.000 0.039 0.000 1.043 90 Q CA -0.388 55.433 55.803 0.031 0.000 0.794 90 Q CB 1.913 30.666 28.738 0.026 0.000 1.281 90 Q HN 0.617 nan 8.270 nan 0.000 0.446 91 L N 0.895 122.150 121.223 0.053 0.000 2.265 91 L HA -0.175 4.166 4.340 0.002 0.000 0.215 91 L C 0.711 177.613 176.870 0.054 0.000 1.117 91 L CA 1.217 56.103 54.840 0.077 0.000 0.782 91 L CB 0.069 42.196 42.059 0.114 0.000 0.914 91 L HN 0.723 nan 8.230 nan 0.000 0.441 92 E N -0.577 119.646 120.200 0.037 0.000 2.478 92 E HA -0.011 4.340 4.350 0.002 0.000 0.194 92 E C 0.743 177.352 176.600 0.015 0.000 1.045 92 E CA -0.081 56.334 56.400 0.025 0.000 0.868 92 E CB -0.030 29.684 29.700 0.023 0.000 0.885 92 E HN 0.204 nan 8.360 nan 0.000 0.505 93 R N 1.925 122.435 120.500 0.017 0.000 2.449 93 R HA 0.053 4.394 4.340 0.002 0.000 0.296 93 R C -0.293 176.003 176.300 -0.007 0.000 1.047 93 R CA 0.030 56.138 56.100 0.014 0.000 1.018 93 R CB 0.384 30.696 30.300 0.021 0.000 0.962 93 R HN -0.145 nan 8.270 nan 0.000 0.428 94 K N 5.029 125.418 120.400 -0.018 0.000 2.258 94 K HA 0.239 4.560 4.320 0.002 0.000 0.284 94 K C -0.614 175.916 176.600 -0.117 0.000 1.051 94 K CA -0.304 55.926 56.287 -0.096 0.000 0.923 94 K CB 0.724 33.151 32.500 -0.123 0.000 1.046 94 K HN 0.534 nan 8.250 nan 0.000 0.474 95 I N 4.763 125.254 120.570 -0.130 0.000 2.354 95 I HA 0.208 4.379 4.170 0.002 0.000 0.292 95 I C -0.058 176.009 176.117 -0.083 0.000 0.989 95 I CA -0.814 60.467 61.300 -0.031 0.000 1.188 95 I CB 1.097 39.126 38.000 0.048 0.000 1.342 95 I HN 0.547 nan 8.210 nan 0.000 0.457 96 H N 6.260 125.409 119.070 0.133 0.000 2.472 96 H HA 0.468 5.025 4.556 0.002 0.000 0.338 96 H C -1.068 174.341 175.328 0.136 0.000 1.133 96 H CA -0.254 55.825 56.048 0.052 0.000 1.216 96 H CB 1.904 31.657 29.762 -0.015 0.000 1.497 96 H HN 0.522 nan 8.280 nan 0.000 0.500 97 Y N -0.509 119.860 120.300 0.116 0.000 2.889 97 Y HA 0.708 5.260 4.550 0.002 0.000 0.317 97 Y C -0.604 175.329 175.900 0.054 0.000 1.414 97 Y CA -1.342 56.797 58.100 0.064 0.000 1.091 97 Y CB 1.276 39.758 38.460 0.036 0.000 1.358 97 Y HN 0.391 nan 8.280 nan 0.000 0.487 98 R N -0.454 120.168 120.500 0.203 0.000 2.869 98 R HA 0.315 4.656 4.340 0.002 0.000 0.263 98 R C 0.645 177.016 176.300 0.117 0.000 1.066 98 R CA -1.028 55.124 56.100 0.086 0.000 0.960 98 R CB 1.308 31.640 30.300 0.054 0.000 1.221 98 R HN 0.606 nan 8.270 nan 0.000 0.474 99 Q N 0.916 120.751 119.800 0.059 0.000 2.152 99 Q HA -0.234 4.108 4.340 0.002 0.000 0.206 99 Q C 1.633 177.661 176.000 0.047 0.000 0.985 99 Q CA 1.927 57.762 55.803 0.053 0.000 0.863 99 Q CB -0.038 28.715 28.738 0.024 0.000 0.904 99 Q HN 0.559 nan 8.270 nan 0.000 0.422 100 Q N 0.357 120.177 119.800 0.033 0.000 2.197 100 Q HA -0.161 4.180 4.340 0.002 0.000 0.207 100 Q C 1.237 177.239 176.000 0.004 0.000 0.984 100 Q CA 1.270 57.078 55.803 0.008 0.000 0.869 100 Q CB 0.046 28.780 28.738 -0.005 0.000 0.906 100 Q HN 0.414 nan 8.270 nan 0.000 0.426 101 D N -0.234 120.191 120.400 0.041 0.000 2.355 101 D HA 0.031 4.673 4.640 0.002 0.000 0.218 101 D C 0.077 176.391 176.300 0.022 0.000 1.004 101 D CA 0.359 54.373 54.000 0.022 0.000 0.880 101 D CB 0.319 41.160 40.800 0.069 0.000 0.911 101 D HN 0.231 nan 8.370 nan 0.000 0.528 102 L N 1.688 122.941 121.223 0.050 0.000 2.331 102 L HA 0.239 4.580 4.340 0.002 0.000 0.278 102 L C 0.385 177.273 176.870 0.030 0.000 1.106 102 L CA -0.490 54.379 54.840 0.048 0.000 0.824 102 L CB 1.385 43.484 42.059 0.068 0.000 1.142 102 L HN -0.193 nan 8.230 nan 0.000 0.443 103 V N -0.929 119.007 119.914 0.036 0.000 3.158 103 V HA 0.533 4.655 4.120 0.002 0.000 0.311 103 V C -0.476 175.650 176.094 0.054 0.000 1.181 103 V CA -1.062 61.265 62.300 0.045 0.000 1.054 103 V CB 1.975 33.836 31.823 0.063 0.000 1.085 103 V HN 0.614 nan 8.190 nan 0.000 0.446 104 D N -0.010 120.427 120.400 0.061 0.000 2.390 104 D HA 0.156 4.797 4.640 0.002 0.000 0.236 104 D C -0.291 176.093 176.300 0.141 0.000 1.189 104 D CA 1.078 55.098 54.000 0.035 0.000 0.887 104 D CB -0.186 40.641 40.800 0.045 0.000 1.198 104 D HN 0.799 nan 8.370 nan 0.000 0.444 105 Y N 0.050 120.364 120.300 0.024 0.000 3.125 105 Y HA -0.229 4.322 4.550 0.002 0.000 0.200 105 Y C 0.200 176.110 175.900 0.016 0.000 1.373 105 Y CA 0.779 58.891 58.100 0.021 0.000 1.180 105 Y CB -1.835 36.641 38.460 0.027 0.000 1.381 105 Y HN 0.175 nan 8.280 nan 0.000 0.501 106 S N 0.202 115.962 115.700 0.099 0.000 2.139 106 S HA 0.193 4.664 4.470 0.002 0.000 0.183 106 S C -1.200 173.431 174.600 0.052 0.000 1.473 106 S CA -0.538 57.704 58.200 0.069 0.000 1.263 106 S CB 0.892 64.123 63.200 0.051 0.000 1.170 106 S HN 0.268 nan 8.310 nan 0.000 0.430 107 P HA -0.053 nan 4.420 nan 0.000 0.217 107 P C 1.300 178.628 177.300 0.046 0.000 1.150 107 P CA 0.879 64.002 63.100 0.039 0.000 0.832 107 P CB 0.138 31.864 31.700 0.043 0.000 0.787 108 V N 1.006 120.960 119.914 0.066 0.000 2.426 108 V HA -0.124 3.997 4.120 0.002 0.000 0.242 108 V C 2.927 179.137 176.094 0.193 0.000 1.036 108 V CA 2.180 64.553 62.300 0.120 0.000 1.044 108 V CB -1.485 30.403 31.823 0.108 0.000 0.688 108 V HN 0.235 nan 8.190 nan 0.000 0.462 109 S N 0.703 116.481 115.700 0.129 0.000 2.402 109 S HA -0.246 4.226 4.470 0.002 0.000 0.229 109 S C 1.899 176.655 174.600 0.261 0.000 1.021 109 S CA 1.553 59.852 58.200 0.164 0.000 0.974 109 S CB -0.459 62.702 63.200 -0.065 0.000 0.800 109 S HN 0.789 nan 8.310 nan 0.000 0.484 110 E N 1.832 122.121 120.200 0.148 0.000 2.106 110 E HA -0.203 4.148 4.350 0.002 0.000 0.192 110 E C 2.156 178.802 176.600 0.077 0.000 0.984 110 E CA 0.986 57.460 56.400 0.123 0.000 0.806 110 E CB -0.226 29.510 29.700 0.061 0.000 0.750 110 E HN 0.419 nan 8.360 nan 0.000 0.458 111 K N 0.529 120.942 120.400 0.022 0.000 2.147 111 K HA -0.161 4.160 4.320 0.002 0.000 0.205 111 K C 1.235 177.731 176.600 -0.173 0.000 1.049 111 K CA 1.209 57.427 56.287 -0.114 0.000 0.936 111 K CB -0.223 32.144 32.500 -0.222 0.000 0.722 111 K HN 0.383 nan 8.250 nan 0.000 0.446 112 H N 0.399 119.524 119.070 0.091 0.000 2.517 112 H HA 0.012 4.569 4.556 0.002 0.000 0.282 112 H C 1.559 176.876 175.328 -0.018 0.000 1.023 112 H CA -0.010 56.080 56.048 0.070 0.000 1.169 112 H CB 0.437 30.271 29.762 0.120 0.000 1.454 112 H HN 0.094 nan 8.280 nan 0.000 0.556 113 L N 1.354 122.608 121.223 0.052 0.000 2.013 113 L HA -0.179 4.163 4.340 0.002 0.000 0.212 113 L C 2.384 179.107 176.870 -0.245 0.000 1.073 113 L CA 2.050 56.789 54.840 -0.168 0.000 0.753 113 L CB -0.532 41.521 42.059 -0.010 0.000 0.890 113 L HN 0.175 nan 8.230 nan 0.000 0.432 114 A N -1.387 121.375 122.820 -0.097 0.000 2.015 114 A HA -0.142 4.180 4.320 0.002 0.000 0.219 114 A C 1.746 179.309 177.584 -0.034 0.000 1.163 114 A CA 1.797 53.794 52.037 -0.066 0.000 0.646 114 A CB -0.526 18.455 19.000 -0.032 0.000 0.806 114 A HN 0.597 nan 8.150 nan 0.000 0.448 115 D N -1.844 118.552 120.400 -0.008 0.000 2.423 115 D HA 0.370 5.011 4.640 0.002 0.000 0.212 115 D C 1.134 177.452 176.300 0.029 0.000 1.060 115 D CA 1.223 55.258 54.000 0.057 0.000 0.872 115 D CB 0.281 41.145 40.800 0.108 0.000 1.012 115 D HN 0.627 nan 8.370 nan 0.000 0.503 116 G N 0.573 109.311 108.800 -0.103 0.000 2.756 116 G HA2 -0.130 3.831 3.960 0.002 0.000 0.678 116 G HA3 -0.130 3.831 3.960 0.002 0.000 0.678 116 G C -0.647 174.226 174.900 -0.045 0.000 1.349 116 G CA -0.453 44.531 45.100 -0.194 0.000 0.847 116 G HN 0.055 nan 8.290 nan 0.000 0.548 117 M N 0.415 120.016 119.600 0.002 0.000 2.531 117 M HA 0.513 4.995 4.480 0.002 0.000 0.286 117 M C 0.664 176.913 176.300 -0.085 0.000 1.232 117 M CA -0.413 54.843 55.300 -0.074 0.000 0.877 117 M CB 2.662 35.239 32.600 -0.038 0.000 1.726 117 M HN 1.140 nan 8.290 nan 0.000 0.463 118 T N -1.268 113.231 114.554 -0.092 0.000 2.828 118 T HA 0.298 4.650 4.350 0.002 0.000 0.290 118 T C 1.082 175.753 174.700 -0.048 0.000 1.019 118 T CA -0.842 61.224 62.100 -0.056 0.000 1.031 118 T CB 0.878 69.729 68.868 -0.029 0.000 1.001 118 T HN 0.409 nan 8.240 nan 0.000 0.531 119 V N 2.546 122.446 119.914 -0.024 0.000 2.324 119 V HA -0.098 4.023 4.120 0.002 0.000 0.250 119 V C 2.887 178.965 176.094 -0.026 0.000 1.060 119 V CA 2.504 64.789 62.300 -0.024 0.000 1.042 119 V CB -1.558 30.269 31.823 0.007 0.000 0.650 119 V HN 1.127 nan 8.190 nan 0.000 0.450 120 G N -0.921 107.908 108.800 0.048 0.000 2.408 120 G HA2 -0.213 3.749 3.960 0.002 0.000 0.217 120 G HA3 -0.213 3.749 3.960 0.002 0.000 0.217 120 G C 1.461 176.378 174.900 0.028 0.000 1.150 120 G CA 0.777 45.972 45.100 0.157 0.000 0.776 120 G HN 0.574 nan 8.290 nan 0.000 0.542 121 E N -0.084 120.101 120.200 -0.025 0.000 2.106 121 E HA -0.007 4.344 4.350 0.002 0.000 0.192 121 E C 2.511 179.012 176.600 -0.165 0.000 0.984 121 E CA 0.384 56.734 56.400 -0.084 0.000 0.806 121 E CB -0.130 29.503 29.700 -0.112 0.000 0.750 121 E HN 0.385 nan 8.360 nan 0.000 0.458 122 L N 0.067 121.186 121.223 -0.174 0.000 2.056 122 L HA -0.203 4.138 4.340 0.002 0.000 0.207 122 L C 2.528 179.202 176.870 -0.327 0.000 1.078 122 L CA 0.702 55.418 54.840 -0.207 0.000 0.749 122 L CB -0.306 41.652 42.059 -0.168 0.000 0.901 122 L HN 0.300 nan 8.230 nan 0.000 0.433 123 c N -0.415 117.901 118.600 -0.473 0.000 2.429 123 c HA -0.146 4.425 4.570 0.002 0.000 0.277 123 c C 3.147 176.577 174.090 -1.099 0.000 1.262 123 c CA 0.719 56.535 56.329 -0.854 0.000 1.733 123 c CB -0.927 40.789 42.510 -1.324 0.000 2.010 123 c HN 0.621 nan 8.230 nan 0.000 0.483 124 A N 0.341 122.550 122.820 -1.019 0.000 1.908 124 A HA -0.016 4.305 4.320 0.002 0.000 0.218 124 A C 2.344 179.716 177.584 -0.353 0.000 1.181 124 A CA 2.256 53.871 52.037 -0.702 0.000 0.627 124 A CB -0.898 17.984 19.000 -0.198 0.000 0.818 124 A HN 0.597 nan 8.150 nan 0.000 0.445 125 A N -0.315 122.346 122.820 -0.264 0.000 1.898 125 A HA 0.218 4.539 4.320 0.002 0.000 0.216 125 A C 2.519 180.000 177.584 -0.172 0.000 1.181 125 A CA 1.988 53.932 52.037 -0.154 0.000 0.620 125 A CB -1.029 17.910 19.000 -0.102 0.000 0.819 125 A HN 1.046 nan 8.150 nan 0.000 0.442 126 A N -0.075 122.599 122.820 -0.243 0.000 1.877 126 A HA -0.087 4.234 4.320 0.002 0.000 0.216 126 A C 2.152 179.597 177.584 -0.231 0.000 1.186 126 A CA 1.648 53.545 52.037 -0.233 0.000 0.620 126 A CB -0.564 18.263 19.000 -0.288 0.000 0.822 126 A HN 0.492 nan 8.150 nan 0.000 0.443 127 I N -0.307 120.097 120.570 -0.277 0.000 2.277 127 I HA -0.168 4.004 4.170 0.002 0.000 0.243 127 I C 2.815 178.868 176.117 -0.107 0.000 1.094 127 I CA 1.779 62.967 61.300 -0.187 0.000 1.393 127 I CB -0.414 37.489 38.000 -0.161 0.000 1.078 127 I HN 0.536 nan 8.210 nan 0.000 0.417 128 T N -1.978 112.515 114.554 -0.102 0.000 3.023 128 T HA 0.031 4.382 4.350 0.002 0.000 0.266 128 T C 1.420 176.099 174.700 -0.035 0.000 1.093 128 T CA 0.735 62.812 62.100 -0.038 0.000 1.129 128 T CB 0.070 68.935 68.868 -0.005 0.000 0.899 128 T HN 0.218 nan 8.240 nan 0.000 0.491 129 M N 0.373 119.944 119.600 -0.048 0.000 2.410 129 M HA 0.361 4.842 4.480 0.002 0.000 0.376 129 M C 0.250 176.537 176.300 -0.022 0.000 1.051 129 M CA -0.254 55.033 55.300 -0.022 0.000 0.949 129 M CB 0.826 33.425 32.600 -0.003 0.000 1.577 129 M HN 0.111 nan 8.290 nan 0.000 0.560 130 S N 1.914 117.580 115.700 -0.057 0.000 3.581 130 S HA -0.143 4.328 4.470 0.002 0.000 0.354 130 S C 0.040 174.625 174.600 -0.024 0.000 1.059 130 S CA 0.709 58.872 58.200 -0.061 0.000 1.060 130 S CB -1.410 61.754 63.200 -0.060 0.000 0.908 130 S HN 0.664 nan 8.310 nan 0.000 0.475 131 D N 0.879 121.259 120.400 -0.032 0.000 2.382 131 D HA 0.093 4.734 4.640 0.002 0.000 0.259 131 D C 1.138 177.439 176.300 0.002 0.000 1.224 131 D CA -0.051 53.949 54.000 -0.001 0.000 0.894 131 D CB 0.362 41.146 40.800 -0.026 0.000 1.127 131 D HN 0.204 nan 8.370 nan 0.000 0.487 132 N N 1.824 120.560 118.700 0.059 0.000 2.135 132 N HA -0.114 4.628 4.740 0.002 0.000 0.186 132 N C 1.688 177.237 175.510 0.066 0.000 1.027 132 N CA 0.697 53.800 53.050 0.088 0.000 0.849 132 N CB -0.132 38.438 38.487 0.138 0.000 1.002 132 N HN 0.285 nan 8.380 nan 0.000 0.425 133 S N 0.847 116.562 115.700 0.026 0.000 2.383 133 S HA -0.020 4.451 4.470 0.002 0.000 0.227 133 S C 2.050 176.591 174.600 -0.099 0.000 1.026 133 S CA 0.946 59.129 58.200 -0.030 0.000 0.981 133 S CB -0.256 62.905 63.200 -0.065 0.000 0.818 133 S HN 0.475 nan 8.310 nan 0.000 0.472 134 A N 1.774 124.526 122.820 -0.114 0.000 1.883 134 A HA -0.006 4.315 4.320 0.002 0.000 0.217 134 A C 2.375 179.902 177.584 -0.095 0.000 1.186 134 A CA 1.852 53.798 52.037 -0.151 0.000 0.624 134 A CB -1.169 17.745 19.000 -0.143 0.000 0.822 134 A HN 0.529 nan 8.150 nan 0.000 0.444 135 A N -0.007 122.785 122.820 -0.045 0.000 1.902 135 A HA -0.201 4.120 4.320 0.002 0.000 0.217 135 A C 1.929 179.597 177.584 0.140 0.000 1.181 135 A CA 1.889 53.932 52.037 0.011 0.000 0.623 135 A CB -0.647 18.374 19.000 0.035 0.000 0.818 135 A HN 0.541 nan 8.150 nan 0.000 0.443 136 N N 0.121 118.931 118.700 0.185 0.000 2.166 136 N HA -0.084 4.657 4.740 0.002 0.000 0.186 136 N C 1.612 177.281 175.510 0.264 0.000 1.019 136 N CA 1.295 54.548 53.050 0.338 0.000 0.856 136 N CB -0.499 38.151 38.487 0.273 0.000 0.993 136 N HN 0.521 nan 8.380 nan 0.000 0.426 137 L N 0.329 121.594 121.223 0.069 0.000 2.046 137 L HA -0.097 4.244 4.340 0.002 0.000 0.208 137 L C 2.147 179.049 176.870 0.053 0.000 1.077 137 L CA 0.792 55.643 54.840 0.018 0.000 0.747 137 L CB -0.422 41.558 42.059 -0.133 0.000 0.896 137 L HN 0.121 nan 8.230 nan 0.000 0.432 138 L N -0.739 120.495 121.223 0.019 0.000 2.083 138 L HA -0.231 4.111 4.340 0.002 0.000 0.209 138 L C 2.521 179.418 176.870 0.047 0.000 1.083 138 L CA 1.071 55.914 54.840 0.003 0.000 0.752 138 L CB -0.416 41.609 42.059 -0.056 0.000 0.899 138 L HN 0.252 nan 8.230 nan 0.000 0.433 139 L N -0.347 120.938 121.223 0.103 0.000 2.079 139 L HA -0.238 4.104 4.340 0.002 0.000 0.210 139 L C 2.820 179.747 176.870 0.095 0.000 1.081 139 L CA 1.217 56.084 54.840 0.045 0.000 0.752 139 L CB -0.537 41.476 42.059 -0.076 0.000 0.896 139 L HN 0.277 nan 8.230 nan 0.000 0.433 140 A N -0.353 122.642 122.820 0.292 0.000 1.972 140 A HA -0.230 4.091 4.320 0.002 0.000 0.219 140 A C 2.342 180.009 177.584 0.139 0.000 1.169 140 A CA 2.110 54.326 52.037 0.298 0.000 0.635 140 A CB -0.890 18.271 19.000 0.268 0.000 0.810 140 A HN 0.557 nan 8.150 nan 0.000 0.446 141 T N -2.233 112.372 114.554 0.084 0.000 2.995 141 T HA -0.001 4.350 4.350 0.002 0.000 0.269 141 T C 1.182 175.894 174.700 0.019 0.000 1.091 141 T CA 1.407 63.534 62.100 0.044 0.000 1.128 141 T CB -0.544 68.337 68.868 0.022 0.000 0.891 141 T HN 0.848 nan 8.240 nan 0.000 0.492 142 V N -2.719 117.197 119.914 0.003 0.000 3.319 142 V HA 0.759 4.880 4.120 0.002 0.000 0.317 142 V C 1.382 177.470 176.094 -0.010 0.000 1.411 142 V CA -0.112 62.172 62.300 -0.027 0.000 1.112 142 V CB -0.705 31.066 31.823 -0.086 0.000 1.031 142 V HN 0.683 nan 8.190 nan 0.000 0.448 143 G N -0.983 107.828 108.800 0.019 0.000 2.131 143 G HA2 0.245 4.206 3.960 0.002 0.000 0.223 143 G HA3 0.245 4.206 3.960 0.002 0.000 0.223 143 G C 1.131 176.027 174.900 -0.007 0.000 0.990 143 G CA 0.103 45.219 45.100 0.028 0.000 0.671 143 G HN 2.319 nan 8.290 nan 0.000 0.521 144 G N -0.869 107.888 108.800 -0.070 0.000 2.741 144 G HA2 0.062 4.023 3.960 0.002 0.000 0.222 144 G HA3 0.062 4.023 3.960 0.002 0.000 0.222 144 G C -0.809 173.828 174.900 -0.439 0.000 1.364 144 G CA 0.312 45.192 45.100 -0.366 0.000 0.866 144 G HN 0.604 nan 8.290 nan 0.000 0.555 145 P HA -0.038 nan 4.420 nan 0.000 0.215 145 P C 2.305 179.465 177.300 -0.234 0.000 1.153 145 P CA 3.160 65.980 63.100 -0.467 0.000 0.853 145 P CB -0.184 31.191 31.700 -0.542 0.000 0.788 146 A N -0.276 122.445 122.820 -0.165 0.000 1.902 146 A HA -0.098 4.223 4.320 0.002 0.000 0.217 146 A C 2.494 180.054 177.584 -0.041 0.000 1.181 146 A CA 2.121 54.113 52.037 -0.075 0.000 0.623 146 A CB -1.868 17.111 19.000 -0.035 0.000 0.818 146 A HN 0.283 nan 8.150 nan 0.000 0.443 147 G N -0.404 108.370 108.800 -0.044 0.000 2.418 147 G HA2 -0.118 3.843 3.960 0.002 0.000 0.217 147 G HA3 -0.118 3.843 3.960 0.002 0.000 0.217 147 G C 1.472 176.388 174.900 0.028 0.000 1.158 147 G CA 1.152 46.251 45.100 -0.002 0.000 0.771 147 G HN 0.450 nan 8.290 nan 0.000 0.545 148 L N 1.024 122.239 121.223 -0.013 0.000 2.083 148 L HA 0.019 4.360 4.340 0.002 0.000 0.209 148 L C 2.908 179.848 176.870 0.117 0.000 1.083 148 L CA 2.342 57.217 54.840 0.057 0.000 0.752 148 L CB -0.882 41.183 42.059 0.009 0.000 0.899 148 L HN 0.176 nan 8.230 nan 0.000 0.433 149 T N -0.287 114.285 114.554 0.030 0.000 2.746 149 T HA -0.147 4.204 4.350 0.002 0.000 0.267 149 T C 1.910 176.637 174.700 0.044 0.000 1.039 149 T CA 1.247 63.361 62.100 0.024 0.000 1.142 149 T CB -0.474 68.380 68.868 -0.024 0.000 0.866 149 T HN 0.510 nan 8.240 nan 0.000 0.444 150 A N 1.066 123.918 122.820 0.054 0.000 1.933 150 A HA -0.042 4.279 4.320 0.002 0.000 0.218 150 A C 1.991 179.632 177.584 0.096 0.000 1.175 150 A CA 1.334 53.405 52.037 0.058 0.000 0.628 150 A CB -0.952 18.081 19.000 0.055 0.000 0.814 150 A HN 0.498 nan 8.150 nan 0.000 0.444 151 F N 0.579 120.528 119.950 -0.001 0.000 2.102 151 F HA -0.159 4.369 4.527 0.002 0.000 0.298 151 F C 1.861 177.669 175.800 0.013 0.000 1.105 151 F CA 1.747 59.752 58.000 0.009 0.000 1.239 151 F CB -0.391 38.619 39.000 0.016 0.000 0.991 151 F HN 0.151 nan 8.300 nan 0.000 0.474 152 L N 0.089 121.295 121.223 -0.028 0.000 2.012 152 L HA -0.267 4.074 4.340 0.002 0.000 0.210 152 L C 2.776 179.561 176.870 -0.141 0.000 1.073 152 L CA 1.333 56.100 54.840 -0.122 0.000 0.748 152 L CB -0.687 41.377 42.059 0.009 0.000 0.891 152 L HN 0.034 nan 8.230 nan 0.000 0.431 153 R N -0.119 120.337 120.500 -0.074 0.000 2.091 153 R HA -0.220 4.122 4.340 0.002 0.000 0.238 153 R C 2.093 178.339 176.300 -0.091 0.000 1.136 153 R CA 1.560 57.622 56.100 -0.063 0.000 0.959 153 R CB -0.867 29.415 30.300 -0.030 0.000 0.856 153 R HN 0.561 nan 8.270 nan 0.000 0.437 154 Q N 1.316 121.047 119.800 -0.115 0.000 2.135 154 Q HA -0.131 4.211 4.340 0.002 0.000 0.204 154 Q C 1.837 177.731 176.000 -0.178 0.000 0.981 154 Q CA 1.652 57.382 55.803 -0.122 0.000 0.856 154 Q CB -0.103 28.580 28.738 -0.091 0.000 0.902 154 Q HN 0.557 nan 8.270 nan 0.000 0.425 155 I N -3.984 116.409 120.570 -0.295 0.000 3.735 155 I HA 0.394 4.565 4.170 0.002 0.000 0.310 155 I C 0.921 176.947 176.117 -0.151 0.000 1.270 155 I CA 0.646 61.791 61.300 -0.259 0.000 1.207 155 I CB 0.152 37.912 38.000 -0.399 0.000 1.013 155 I HN 0.274 nan 8.210 nan 0.000 0.452 156 G N 1.501 110.229 108.800 -0.119 0.000 2.141 156 G HA2 -0.259 3.702 3.960 0.002 0.000 0.231 156 G HA3 -0.259 3.702 3.960 0.002 0.000 0.231 156 G C -0.251 174.614 174.900 -0.058 0.000 0.984 156 G CA 0.196 45.252 45.100 -0.072 0.000 0.660 156 G HN 0.568 nan 8.290 nan 0.000 0.525 157 D N 0.512 120.871 120.400 -0.068 0.000 2.380 157 D HA 0.346 4.987 4.640 0.002 0.000 0.230 157 D C 0.855 177.136 176.300 -0.031 0.000 1.154 157 D CA -0.572 53.405 54.000 -0.039 0.000 0.859 157 D CB 0.148 40.928 40.800 -0.032 0.000 1.045 157 D HN 0.100 nan 8.370 nan 0.000 0.495 158 N N 2.798 121.485 118.700 -0.022 0.000 2.268 158 N HA 0.035 4.777 4.740 0.002 0.000 0.204 158 N C 0.923 176.424 175.510 -0.014 0.000 1.124 158 N CA 0.075 53.113 53.050 -0.019 0.000 0.838 158 N CB 1.363 39.839 38.487 -0.019 0.000 0.994 158 N HN 0.271 nan 8.380 nan 0.000 0.489 159 V N -0.390 119.519 119.914 -0.008 0.000 2.948 159 V HA 0.064 4.185 4.120 0.002 0.000 0.234 159 V C 0.760 176.851 176.094 -0.005 0.000 1.205 159 V CA 0.630 62.927 62.300 -0.005 0.000 1.234 159 V CB -0.041 31.784 31.823 0.004 0.000 1.020 159 V HN 0.045 nan 8.190 nan 0.000 0.491 160 T N 4.364 118.921 114.554 0.006 0.000 2.928 160 T HA 0.352 4.704 4.350 0.002 0.000 0.305 160 T C -0.053 174.644 174.700 -0.004 0.000 1.035 160 T CA 0.237 62.343 62.100 0.011 0.000 1.145 160 T CB 0.009 68.901 68.868 0.040 0.000 0.963 160 T HN 0.607 nan 8.240 nan 0.000 0.545 161 R N 1.762 122.248 120.500 -0.022 0.000 2.584 161 R HA 0.694 5.035 4.340 0.002 0.000 0.276 161 R C -1.951 174.297 176.300 -0.086 0.000 1.046 161 R CA -1.101 54.972 56.100 -0.046 0.000 0.906 161 R CB 1.018 31.288 30.300 -0.050 0.000 1.215 161 R HN 0.414 nan 8.270 nan 0.000 0.449 162 L N 2.013 123.162 121.223 -0.123 0.000 2.322 162 L HA 0.435 4.776 4.340 0.002 0.000 0.281 162 L C -0.708 176.030 176.870 -0.219 0.000 1.014 162 L CA 0.182 54.884 54.840 -0.230 0.000 0.815 162 L CB 1.989 43.842 42.059 -0.344 0.000 1.247 162 L HN 0.851 nan 8.230 nan 0.000 0.421 163 D N 1.884 122.151 120.400 -0.220 0.000 2.482 163 D HA 0.248 4.890 4.640 0.002 0.000 0.251 163 D C -0.030 176.165 176.300 -0.175 0.000 1.073 163 D CA 0.167 54.070 54.000 -0.162 0.000 0.892 163 D CB 0.554 41.294 40.800 -0.101 0.000 1.202 163 D HN 0.360 nan 8.370 nan 0.000 0.496 164 R N -0.658 119.714 120.500 -0.214 0.000 2.912 164 R HA 0.539 4.881 4.340 0.002 0.000 0.262 164 R C -1.158 175.005 176.300 -0.228 0.000 1.057 164 R CA -0.903 55.126 56.100 -0.118 0.000 0.981 164 R CB 1.390 31.679 30.300 -0.018 0.000 1.201 164 R HN -0.065 nan 8.270 nan 0.000 0.484 165 W N 0.425 121.673 121.300 -0.086 0.000 2.353 165 W HA 0.291 4.952 4.660 0.002 0.000 0.377 165 W C 0.358 176.854 176.519 -0.039 0.000 1.375 165 W CA -0.469 56.836 57.345 -0.066 0.000 1.503 165 W CB 0.338 29.785 29.460 -0.023 0.000 1.345 165 W HN 0.150 nan 8.180 nan 0.000 0.683 166 E N 0.593 120.966 120.200 0.289 0.000 2.373 166 E HA 0.037 4.388 4.350 0.002 0.000 0.267 166 E C 0.955 177.660 176.600 0.176 0.000 1.032 166 E CA 0.452 56.975 56.400 0.206 0.000 0.889 166 E CB 0.942 30.770 29.700 0.214 0.000 0.984 166 E HN 0.525 nan 8.360 nan 0.000 0.425 167 T N -1.047 113.586 114.554 0.130 0.000 3.069 167 T HA 0.072 4.424 4.350 0.002 0.000 0.252 167 T C 1.056 175.811 174.700 0.091 0.000 1.053 167 T CA -0.108 62.064 62.100 0.120 0.000 0.964 167 T CB 0.146 69.088 68.868 0.123 0.000 1.005 167 T HN 0.182 nan 8.240 nan 0.000 0.532 168 E N 2.004 122.255 120.200 0.086 0.000 2.209 168 E HA -0.038 4.313 4.350 0.002 0.000 0.196 168 E C 1.828 178.446 176.600 0.031 0.000 0.993 168 E CA 1.019 57.454 56.400 0.058 0.000 0.819 168 E CB -0.708 29.030 29.700 0.063 0.000 0.745 168 E HN 0.706 nan 8.360 nan 0.000 0.477 169 L N -0.616 120.616 121.223 0.015 0.000 2.450 169 L HA -0.032 4.309 4.340 0.002 0.000 0.224 169 L C 1.022 177.887 176.870 -0.008 0.000 1.149 169 L CA 1.445 56.261 54.840 -0.040 0.000 0.816 169 L CB -0.345 41.627 42.059 -0.143 0.000 0.932 169 L HN -0.014 nan 8.230 nan 0.000 0.449 170 N N 0.462 119.178 118.700 0.027 0.000 2.322 170 N HA -0.076 4.666 4.740 0.002 0.000 0.194 170 N C 1.386 176.913 175.510 0.028 0.000 1.126 170 N CA 0.499 53.569 53.050 0.034 0.000 0.845 170 N CB 0.203 38.714 38.487 0.040 0.000 0.976 170 N HN 0.661 nan 8.380 nan 0.000 0.475 171 E N 1.490 121.702 120.200 0.021 0.000 2.153 171 E HA -0.075 4.276 4.350 0.002 0.000 0.194 171 E C 0.344 176.951 176.600 0.013 0.000 0.988 171 E CA 0.699 57.110 56.400 0.019 0.000 0.811 171 E CB -0.008 29.701 29.700 0.015 0.000 0.746 171 E HN 0.239 nan 8.360 nan 0.000 0.466 172 A N 0.226 123.049 122.820 0.004 0.000 2.687 172 A HA -0.199 4.122 4.320 0.002 0.000 0.299 172 A C 0.121 177.701 177.584 -0.007 0.000 1.497 172 A CA 0.544 52.581 52.037 -0.001 0.000 0.751 172 A CB -2.427 16.584 19.000 0.018 0.000 1.048 172 A HN 0.338 nan 8.150 nan 0.000 0.464 173 L N 0.168 121.383 121.223 -0.013 0.000 2.456 173 L HA 0.273 4.614 4.340 0.002 0.000 0.272 173 L C -1.612 175.240 176.870 -0.030 0.000 1.189 173 L CA -1.675 53.156 54.840 -0.016 0.000 0.846 173 L CB 0.202 42.252 42.059 -0.014 0.000 1.111 173 L HN 0.211 nan 8.230 nan 0.000 0.475 174 P HA 0.050 nan 4.420 nan 0.000 0.267 174 P C 0.771 178.040 177.300 -0.052 0.000 1.205 174 P CA 0.485 63.560 63.100 -0.043 0.000 0.765 174 P CB 0.828 32.509 31.700 -0.031 0.000 0.828 175 G N 2.017 110.773 108.800 -0.073 0.000 2.189 175 G HA2 -0.252 3.709 3.960 0.002 0.000 0.267 175 G HA3 -0.252 3.709 3.960 0.002 0.000 0.267 175 G C 0.186 175.046 174.900 -0.067 0.000 0.975 175 G CA 0.107 45.163 45.100 -0.073 0.000 0.644 175 G HN 0.633 nan 8.290 nan 0.000 0.537 176 D N 0.591 120.954 120.400 -0.061 0.000 2.343 176 D HA 0.610 5.251 4.640 0.002 0.000 0.255 176 D C 1.345 177.606 176.300 -0.066 0.000 1.187 176 D CA 0.517 54.485 54.000 -0.054 0.000 0.875 176 D CB 0.902 41.676 40.800 -0.043 0.000 1.136 176 D HN 0.393 nan 8.370 nan 0.000 0.469 177 A N 5.149 127.932 122.820 -0.061 0.000 2.169 177 A HA 0.009 4.330 4.320 0.002 0.000 0.212 177 A C 1.171 178.717 177.584 -0.064 0.000 1.153 177 A CA 0.184 52.182 52.037 -0.065 0.000 0.756 177 A CB 0.002 18.968 19.000 -0.057 0.000 0.813 177 A HN 0.541 nan 8.150 nan 0.000 0.471 178 R N 1.267 121.732 120.500 -0.060 0.000 2.570 178 R HA 0.143 4.485 4.340 0.002 0.000 0.277 178 R C -0.505 175.747 176.300 -0.080 0.000 1.039 178 R CA 0.449 56.509 56.100 -0.067 0.000 1.065 178 R CB 0.036 30.301 30.300 -0.057 0.000 0.964 178 R HN 0.368 nan 8.270 nan 0.000 0.428 179 D N 0.156 120.495 120.400 -0.102 0.000 2.800 179 D HA -0.149 4.493 4.640 0.002 0.000 0.232 179 D C -0.211 176.034 176.300 -0.091 0.000 1.137 179 D CA 1.680 55.605 54.000 -0.125 0.000 0.718 179 D CB -1.231 39.484 40.800 -0.140 0.000 1.084 179 D HN 0.732 nan 8.370 nan 0.000 0.432 180 T N -3.703 110.803 114.554 -0.079 0.000 2.942 180 T HA 0.709 5.060 4.350 0.002 0.000 0.289 180 T C 0.134 174.799 174.700 -0.059 0.000 1.044 180 T CA -0.507 61.545 62.100 -0.080 0.000 1.023 180 T CB 3.326 72.143 68.868 -0.085 0.000 1.123 180 T HN 0.027 nan 8.240 nan 0.000 0.512 181 T N 0.069 114.578 114.554 -0.075 0.000 2.742 181 T HA 0.773 5.124 4.350 0.002 0.000 0.282 181 T C -0.748 173.962 174.700 0.016 0.000 1.025 181 T CA -0.349 61.739 62.100 -0.019 0.000 1.020 181 T CB 1.510 70.392 68.868 0.022 0.000 1.317 181 T HN 1.179 nan 8.240 nan 0.000 0.538 182 T N -0.058 114.541 114.554 0.075 0.000 2.932 182 T HA 0.580 4.931 4.350 0.002 0.000 0.289 182 T C -2.215 172.590 174.700 0.174 0.000 1.039 182 T CA -1.821 60.367 62.100 0.148 0.000 1.024 182 T CB 1.427 70.359 68.868 0.108 0.000 1.090 182 T HN 0.262 nan 8.240 nan 0.000 0.496 183 P HA -0.049 nan 4.420 nan 0.000 0.215 183 P C 1.677 179.051 177.300 0.124 0.000 1.153 183 P CA 1.600 64.809 63.100 0.182 0.000 0.853 183 P CB -0.231 31.539 31.700 0.117 0.000 0.788 184 A N -0.772 122.107 122.820 0.099 0.000 1.877 184 A HA -0.192 4.130 4.320 0.002 0.000 0.216 184 A C 2.406 180.028 177.584 0.064 0.000 1.186 184 A CA 2.307 54.384 52.037 0.068 0.000 0.620 184 A CB -1.560 17.471 19.000 0.051 0.000 0.822 184 A HN 0.120 nan 8.150 nan 0.000 0.443 185 S N -1.203 114.539 115.700 0.069 0.000 2.368 185 S HA -0.142 4.329 4.470 0.002 0.000 0.224 185 S C 2.002 176.647 174.600 0.075 0.000 1.029 185 S CA 1.765 60.000 58.200 0.058 0.000 0.988 185 S CB -0.292 62.937 63.200 0.049 0.000 0.838 185 S HN 0.567 nan 8.310 nan 0.000 0.462 186 M N 2.377 122.045 119.600 0.113 0.000 2.132 186 M HA 0.073 4.554 4.480 0.002 0.000 0.263 186 M C 1.971 178.333 176.300 0.102 0.000 1.065 186 M CA 1.507 56.889 55.300 0.136 0.000 1.122 186 M CB -0.997 31.743 32.600 0.234 0.000 1.365 186 M HN 0.221 nan 8.290 nan 0.000 0.411 187 A N -0.131 122.742 122.820 0.088 0.000 1.883 187 A HA 0.010 4.331 4.320 0.002 0.000 0.217 187 A C 2.407 180.022 177.584 0.052 0.000 1.186 187 A CA 2.330 54.405 52.037 0.063 0.000 0.624 187 A CB -1.547 17.484 19.000 0.052 0.000 0.822 187 A HN 0.654 nan 8.150 nan 0.000 0.444 188 A N -1.250 121.597 122.820 0.045 0.000 1.908 188 A HA -0.114 4.207 4.320 0.002 0.000 0.218 188 A C 2.321 179.923 177.584 0.030 0.000 1.181 188 A CA 2.395 54.450 52.037 0.030 0.000 0.627 188 A CB -1.297 17.716 19.000 0.021 0.000 0.818 188 A HN 0.433 nan 8.150 nan 0.000 0.445 189 T N 0.320 114.898 114.554 0.040 0.000 2.777 189 T HA -0.054 4.297 4.350 0.002 0.000 0.266 189 T C 1.805 176.541 174.700 0.060 0.000 1.040 189 T CA 1.400 63.524 62.100 0.041 0.000 1.141 189 T CB -0.372 68.528 68.868 0.054 0.000 0.868 189 T HN 0.372 nan 8.240 nan 0.000 0.444 190 L N 0.511 121.777 121.223 0.072 0.000 2.046 190 L HA -0.097 4.244 4.340 0.002 0.000 0.208 190 L C 2.830 179.738 176.870 0.064 0.000 1.077 190 L CA 1.416 56.303 54.840 0.078 0.000 0.747 190 L CB -0.482 41.624 42.059 0.077 0.000 0.896 190 L HN 0.161 nan 8.230 nan 0.000 0.432 191 R N 0.626 121.155 120.500 0.050 0.000 2.091 191 R HA -0.200 4.141 4.340 0.002 0.000 0.238 191 R C 2.317 178.636 176.300 0.031 0.000 1.136 191 R CA 1.614 57.736 56.100 0.037 0.000 0.959 191 R CB -0.020 30.296 30.300 0.027 0.000 0.856 191 R HN 0.274 nan 8.270 nan 0.000 0.437 192 K N 0.208 120.624 120.400 0.027 0.000 2.026 192 K HA -0.134 4.187 4.320 0.002 0.000 0.208 192 K C 2.143 178.764 176.600 0.036 0.000 1.048 192 K CA 1.594 57.892 56.287 0.018 0.000 0.929 192 K CB -0.172 32.326 32.500 -0.004 0.000 0.713 192 K HN 0.204 nan 8.250 nan 0.000 0.439 193 L N 0.540 121.800 121.223 0.062 0.000 2.093 193 L HA -0.169 4.173 4.340 0.002 0.000 0.208 193 L C 2.144 179.060 176.870 0.076 0.000 1.085 193 L CA 1.104 56.002 54.840 0.096 0.000 0.755 193 L CB -0.219 41.921 42.059 0.136 0.000 0.904 193 L HN 0.171 nan 8.230 nan 0.000 0.435 194 L N -1.404 119.856 121.223 0.062 0.000 2.477 194 L HA 0.010 4.351 4.340 0.002 0.000 0.220 194 L C 1.960 178.846 176.870 0.027 0.000 1.106 194 L CA 1.043 55.912 54.840 0.049 0.000 0.851 194 L CB -0.067 42.027 42.059 0.058 0.000 0.994 194 L HN 0.366 nan 8.230 nan 0.000 0.462 195 T N -5.605 108.963 114.554 0.023 0.000 3.041 195 T HA 0.141 4.492 4.350 0.002 0.000 0.276 195 T C 0.768 175.471 174.700 0.006 0.000 0.948 195 T CA 0.229 62.333 62.100 0.008 0.000 0.885 195 T CB 0.110 68.979 68.868 0.003 0.000 1.175 195 T HN 0.148 nan 8.240 nan 0.000 0.529 196 S N 1.024 116.731 115.700 0.012 0.000 2.694 196 S HA 0.333 4.804 4.470 0.002 0.000 0.278 196 S C 1.183 175.788 174.600 0.009 0.000 1.152 196 S CA -0.629 57.575 58.200 0.007 0.000 1.010 196 S CB 0.917 64.120 63.200 0.005 0.000 1.104 196 S HN 0.301 nan 8.310 nan 0.000 0.547 197 Q N -0.098 119.705 119.800 0.006 0.000 2.364 197 Q HA -0.040 4.301 4.340 0.002 0.000 0.209 197 Q C 2.224 178.235 176.000 0.018 0.000 0.977 197 Q CA 0.985 56.793 55.803 0.008 0.000 0.885 197 Q CB -0.224 28.517 28.738 0.005 0.000 0.941 197 Q HN 0.600 nan 8.270 nan 0.000 0.464 198 R N -0.073 120.441 120.500 0.024 0.000 2.092 198 R HA 0.000 4.341 4.340 0.002 0.000 0.231 198 R C 0.568 176.909 176.300 0.067 0.000 1.119 198 R CA 0.665 56.790 56.100 0.041 0.000 0.970 198 R CB -0.038 30.282 30.300 0.032 0.000 0.864 198 R HN 0.154 nan 8.270 nan 0.000 0.440 199 L N 0.900 122.161 121.223 0.063 0.000 2.334 199 L HA 0.236 4.577 4.340 0.002 0.000 0.272 199 L C 0.538 177.428 176.870 0.032 0.000 1.020 199 L CA -0.871 54.006 54.840 0.062 0.000 0.812 199 L CB 1.768 43.869 42.059 0.070 0.000 1.264 199 L HN 0.117 nan 8.230 nan 0.000 0.439 200 S N 0.943 116.657 115.700 0.024 0.000 2.580 200 S HA 0.148 4.619 4.470 0.002 0.000 0.266 200 S C 1.161 175.759 174.600 -0.004 0.000 1.354 200 S CA -0.001 58.203 58.200 0.008 0.000 1.008 200 S CB 1.279 64.481 63.200 0.003 0.000 0.898 200 S HN 0.730 nan 8.310 nan 0.000 0.555 201 A N 1.833 124.646 122.820 -0.011 0.000 1.908 201 A HA -0.160 4.162 4.320 0.002 0.000 0.218 201 A C 2.318 179.881 177.584 -0.035 0.000 1.181 201 A CA 1.830 53.855 52.037 -0.021 0.000 0.627 201 A CB -0.933 18.054 19.000 -0.022 0.000 0.818 201 A HN 0.963 nan 8.150 nan 0.000 0.445 202 R N -0.470 120.008 120.500 -0.037 0.000 2.081 202 R HA -0.096 4.245 4.340 0.002 0.000 0.235 202 R C 2.264 178.516 176.300 -0.080 0.000 1.131 202 R CA 1.777 57.843 56.100 -0.057 0.000 0.960 202 R CB -0.303 29.969 30.300 -0.047 0.000 0.856 202 R HN 0.471 nan 8.270 nan 0.000 0.436 203 S N 0.601 116.269 115.700 -0.055 0.000 2.383 203 S HA -0.122 4.349 4.470 0.002 0.000 0.227 203 S C 1.776 176.339 174.600 -0.063 0.000 1.026 203 S CA 1.096 59.260 58.200 -0.059 0.000 0.981 203 S CB -0.051 63.144 63.200 -0.008 0.000 0.818 203 S HN 0.441 nan 8.310 nan 0.000 0.472 204 Q N 0.643 120.422 119.800 -0.035 0.000 2.084 204 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 204 Q C 2.403 178.371 176.000 -0.053 0.000 0.978 204 Q CA 1.089 56.878 55.803 -0.023 0.000 0.844 204 Q CB -0.158 28.574 28.738 -0.010 0.000 0.898 204 Q HN 0.429 nan 8.270 nan 0.000 0.426 205 R N 0.241 120.694 120.500 -0.077 0.000 2.081 205 R HA -0.185 4.156 4.340 0.002 0.000 0.235 205 R C 2.319 178.516 176.300 -0.172 0.000 1.131 205 R CA 1.454 57.498 56.100 -0.094 0.000 0.960 205 R CB -0.148 30.099 30.300 -0.088 0.000 0.856 205 R HN 0.176 nan 8.270 nan 0.000 0.436 206 Q N 1.004 120.644 119.800 -0.268 0.000 2.046 206 Q HA -0.135 4.206 4.340 0.002 0.000 0.200 206 Q C 1.910 177.519 176.000 -0.653 0.000 0.975 206 Q CA 1.304 56.773 55.803 -0.557 0.000 0.836 206 Q CB -0.269 28.078 28.738 -0.651 0.000 0.896 206 Q HN 0.207 nan 8.270 nan 0.000 0.428 207 L N -0.189 120.854 121.223 -0.300 0.000 2.046 207 L HA -0.091 4.250 4.340 0.002 0.000 0.208 207 L C 2.081 178.985 176.870 0.056 0.000 1.077 207 L CA 1.597 56.440 54.840 0.005 0.000 0.747 207 L CB -0.858 41.260 42.059 0.098 0.000 0.896 207 L HN 0.458 nan 8.230 nan 0.000 0.432 208 L N -0.803 120.425 121.223 0.009 0.000 2.083 208 L HA -0.204 4.137 4.340 0.002 0.000 0.209 208 L C 2.512 179.426 176.870 0.072 0.000 1.083 208 L CA 1.841 56.728 54.840 0.078 0.000 0.752 208 L CB -0.689 41.420 42.059 0.084 0.000 0.899 208 L HN 0.445 nan 8.230 nan 0.000 0.433 209 Q N -1.159 118.617 119.800 -0.041 0.000 2.079 209 Q HA -0.219 4.122 4.340 0.002 0.000 0.200 209 Q C 1.961 177.986 176.000 0.042 0.000 0.974 209 Q CA 1.986 57.762 55.803 -0.045 0.000 0.840 209 Q CB -0.474 28.160 28.738 -0.173 0.000 0.898 209 Q HN 0.559 nan 8.270 nan 0.000 0.430 210 W N 0.064 121.373 121.300 0.014 0.000 2.338 210 W HA -0.128 4.533 4.660 0.002 0.000 0.304 210 W C 2.035 178.547 176.519 -0.011 0.000 1.212 210 W CA 0.996 58.338 57.345 -0.004 0.000 1.264 210 W CB -0.848 28.604 29.460 -0.013 0.000 1.142 210 W HN 0.334 nan 8.180 nan 0.000 0.512 211 M N -0.623 119.110 119.600 0.221 0.000 2.175 211 M HA -0.170 4.312 4.480 0.002 0.000 0.264 211 M C 1.954 178.279 176.300 0.041 0.000 1.063 211 M CA 1.136 56.504 55.300 0.113 0.000 1.119 211 M CB -0.964 31.700 32.600 0.106 0.000 1.377 211 M HN -0.305 nan 8.290 nan 0.000 0.415 212 V N 0.458 120.390 119.914 0.031 0.000 2.392 212 V HA -0.261 3.860 4.120 0.002 0.000 0.249 212 V C 1.229 177.304 176.094 -0.032 0.000 1.059 212 V CA 1.771 64.033 62.300 -0.064 0.000 1.051 212 V CB -0.581 31.221 31.823 -0.036 0.000 0.658 212 V HN 0.396 nan 8.190 nan 0.000 0.455 213 D N -0.515 119.906 120.400 0.036 0.000 2.328 213 D HA 0.041 4.683 4.640 0.002 0.000 0.226 213 D C 0.579 176.900 176.300 0.035 0.000 1.066 213 D CA 0.053 54.080 54.000 0.045 0.000 0.861 213 D CB -0.360 40.498 40.800 0.095 0.000 0.912 213 D HN 0.398 nan 8.370 nan 0.000 0.521 214 D N 0.771 121.183 120.400 0.020 0.000 2.583 214 D HA -0.096 4.546 4.640 0.002 0.000 0.232 214 D C 1.076 177.371 176.300 -0.008 0.000 1.128 214 D CA 0.456 54.457 54.000 0.002 0.000 0.859 214 D CB 0.665 41.457 40.800 -0.013 0.000 1.169 214 D HN 0.058 nan 8.370 nan 0.000 0.481 215 R N 2.404 122.900 120.500 -0.006 0.000 2.308 215 R HA 0.065 4.406 4.340 0.002 0.000 0.202 215 R C 1.242 177.537 176.300 -0.008 0.000 0.898 215 R CA 0.304 56.401 56.100 -0.005 0.000 1.046 215 R CB 0.493 30.796 30.300 0.004 0.000 1.026 215 R HN 0.405 nan 8.270 nan 0.000 0.512 216 V N -3.446 116.460 119.914 -0.013 0.000 3.319 216 V HA 0.470 4.592 4.120 0.002 0.000 0.317 216 V C 1.014 177.095 176.094 -0.020 0.000 1.411 216 V CA 0.331 62.623 62.300 -0.012 0.000 1.112 216 V CB 0.849 32.665 31.823 -0.012 0.000 1.031 216 V HN 0.066 nan 8.190 nan 0.000 0.448 217 A N 0.536 123.340 122.820 -0.026 0.000 2.387 217 A HA 0.581 4.903 4.320 0.002 0.000 0.234 217 A C 1.981 179.543 177.584 -0.037 0.000 1.253 217 A CA 0.615 52.632 52.037 -0.034 0.000 0.894 217 A CB -0.392 18.584 19.000 -0.040 0.000 0.963 217 A HN 0.653 nan 8.150 nan 0.000 0.508 218 G N 1.672 110.453 108.800 -0.031 0.000 2.513 218 G HA2 -0.209 3.752 3.960 0.002 0.000 0.219 218 G HA3 -0.209 3.752 3.960 0.002 0.000 0.219 218 G C -0.468 174.410 174.900 -0.036 0.000 1.160 218 G CA 1.425 46.505 45.100 -0.034 0.000 0.767 218 G HN 0.508 nan 8.290 nan 0.000 0.571 219 P HA 0.195 nan 4.420 nan 0.000 0.245 219 P C 0.973 178.251 177.300 -0.036 0.000 1.212 219 P CA 0.334 63.416 63.100 -0.030 0.000 0.774 219 P CB 0.196 31.884 31.700 -0.021 0.000 0.999 220 L N -1.752 119.446 121.223 -0.042 0.000 2.617 220 L HA 0.280 4.621 4.340 0.002 0.000 0.193 220 L C 2.097 178.932 176.870 -0.057 0.000 1.655 220 L CA -0.612 54.200 54.840 -0.047 0.000 3.079 220 L CB -0.806 41.225 42.059 -0.047 0.000 2.896 220 L HN -0.310 nan 8.230 nan 0.000 0.876 221 I N -0.101 120.433 120.570 -0.059 0.000 2.361 221 I HA -0.224 3.948 4.170 0.002 0.000 0.251 221 I C 2.670 178.734 176.117 -0.088 0.000 1.133 221 I CA 1.203 62.462 61.300 -0.068 0.000 1.413 221 I CB -0.318 37.652 38.000 -0.050 0.000 1.073 221 I HN 0.398 nan 8.210 nan 0.000 0.424 222 R N 0.653 121.107 120.500 -0.078 0.000 2.159 222 R HA -0.158 4.183 4.340 0.002 0.000 0.237 222 R C 2.472 178.718 176.300 -0.091 0.000 1.131 222 R CA 1.707 57.755 56.100 -0.085 0.000 0.982 222 R CB -0.420 29.838 30.300 -0.071 0.000 0.868 222 R HN 0.476 nan 8.270 nan 0.000 0.453 223 S N 0.044 115.696 115.700 -0.080 0.000 2.481 223 S HA -0.058 4.413 4.470 0.002 0.000 0.231 223 S C 1.682 176.224 174.600 -0.097 0.000 0.996 223 S CA 0.941 59.095 58.200 -0.076 0.000 0.942 223 S CB 0.117 63.281 63.200 -0.060 0.000 0.768 223 S HN 0.241 nan 8.310 nan 0.000 0.520 224 V N -1.857 117.984 119.914 -0.123 0.000 3.253 224 V HA 0.551 4.672 4.120 0.002 0.000 0.320 224 V C 0.070 176.016 176.094 -0.247 0.000 1.442 224 V CA -0.756 61.449 62.300 -0.157 0.000 1.097 224 V CB -0.370 31.371 31.823 -0.136 0.000 1.008 224 V HN 0.336 nan 8.190 nan 0.000 0.463 225 L N 3.451 124.526 121.223 -0.247 0.000 2.360 225 L HA 0.623 4.965 4.340 0.002 0.000 0.276 225 L C -2.163 174.465 176.870 -0.403 0.000 1.121 225 L CA -1.233 53.388 54.840 -0.364 0.000 0.845 225 L CB 0.529 42.455 42.059 -0.220 0.000 1.143 225 L HN 0.124 nan 8.230 nan 0.000 0.452 226 P HA 0.249 nan 4.420 nan 0.000 0.272 226 P C -1.048 176.133 177.300 -0.199 0.000 1.223 226 P CA -0.459 62.350 63.100 -0.485 0.000 0.784 226 P CB 0.580 31.855 31.700 -0.708 0.000 0.923 227 A N 1.735 124.517 122.820 -0.064 0.000 2.565 227 A HA 0.391 4.712 4.320 0.002 0.000 0.237 227 A C 1.491 179.169 177.584 0.156 0.000 1.053 227 A CA 0.833 52.887 52.037 0.030 0.000 0.755 227 A CB -1.411 17.598 19.000 0.015 0.000 0.980 227 A HN 0.920 nan 8.150 nan 0.000 0.506 228 G N 0.345 109.235 108.800 0.150 0.000 2.176 228 G HA2 -0.232 3.729 3.960 0.002 0.000 0.253 228 G HA3 -0.232 3.729 3.960 0.002 0.000 0.253 228 G C -0.111 174.921 174.900 0.220 0.000 0.979 228 G CA 0.357 45.553 45.100 0.161 0.000 0.641 228 G HN 0.767 nan 8.290 nan 0.000 0.530 229 W N 0.046 121.316 121.300 -0.050 0.000 2.375 229 W HA 0.743 5.404 4.660 0.002 0.000 0.336 229 W C 0.465 176.999 176.519 0.025 0.000 1.160 229 W CA -1.461 55.859 57.345 -0.042 0.000 1.266 229 W CB 0.347 29.731 29.460 -0.126 0.000 1.195 229 W HN 0.100 nan 8.180 nan 0.000 0.599 230 F N 3.760 123.779 119.950 0.116 0.000 2.384 230 F HA 0.616 5.144 4.527 0.002 0.000 0.338 230 F C -0.568 175.296 175.800 0.108 0.000 1.103 230 F CA -0.790 57.254 58.000 0.073 0.000 1.157 230 F CB 0.415 39.427 39.000 0.020 0.000 1.167 230 F HN 0.171 nan 8.300 nan 0.000 0.529 231 I N 4.522 124.661 120.570 -0.718 0.000 2.752 231 I HA 0.715 4.886 4.170 0.002 0.000 0.295 231 I C -1.775 173.875 176.117 -0.779 0.000 1.219 231 I CA -0.513 60.491 61.300 -0.493 0.000 1.030 231 I CB 1.866 39.756 38.000 -0.184 0.000 1.259 231 I HN 0.783 nan 8.210 nan 0.000 0.423 232 A N 4.972 127.586 122.820 -0.344 0.000 2.398 232 A HA 0.821 5.142 4.320 0.002 0.000 0.301 232 A C -1.823 175.751 177.584 -0.018 0.000 1.041 232 A CA -0.393 51.554 52.037 -0.149 0.000 0.711 232 A CB 1.169 20.209 19.000 0.065 0.000 1.240 232 A HN 0.720 nan 8.150 nan 0.000 0.420 233 D N 0.571 120.960 120.400 -0.020 0.000 2.643 233 D HA 0.742 5.383 4.640 0.002 0.000 0.283 233 D C -0.943 175.355 176.300 -0.004 0.000 1.242 233 D CA -0.609 53.386 54.000 -0.007 0.000 0.863 233 D CB 1.173 41.955 40.800 -0.030 0.000 1.382 233 D HN 0.389 nan 8.370 nan 0.000 0.444 234 K N -0.524 119.868 120.400 -0.014 0.000 2.535 234 K HA 0.602 4.924 4.320 0.002 0.000 0.251 234 K C -1.144 175.435 176.600 -0.034 0.000 0.942 234 K CA -0.326 55.949 56.287 -0.021 0.000 0.798 234 K CB 1.694 34.186 32.500 -0.013 0.000 1.267 234 K HN 0.702 nan 8.250 nan 0.000 0.434 235 T N -0.372 114.161 114.554 -0.034 0.000 2.937 235 T HA 0.907 5.258 4.350 0.002 0.000 0.283 235 T C 0.141 174.837 174.700 -0.007 0.000 1.012 235 T CA -0.711 61.370 62.100 -0.032 0.000 0.997 235 T CB 1.695 70.542 68.868 -0.035 0.000 1.136 235 T HN 0.625 nan 8.240 nan 0.000 0.551 236 G N -0.978 107.831 108.800 0.015 0.000 2.696 236 G HA2 0.729 4.690 3.960 0.002 0.000 0.295 236 G HA3 0.729 4.690 3.960 0.002 0.000 0.295 236 G C -1.570 173.349 174.900 0.031 0.000 1.398 236 G CA -0.640 44.487 45.100 0.045 0.000 0.920 236 G HN 1.089 nan 8.290 nan 0.000 0.492 237 A N -0.214 122.606 122.820 -0.001 0.000 2.449 237 A HA 1.014 5.335 4.320 0.002 0.000 0.302 237 A C 0.085 177.663 177.584 -0.009 0.000 1.048 237 A CA -0.019 52.013 52.037 -0.009 0.000 0.708 237 A CB 1.980 20.944 19.000 -0.061 0.000 1.274 237 A HN 1.967 nan 8.150 nan 0.000 0.410 241 R N -0.044 120.476 120.500 0.034 0.000 3.641 241 R HA -0.252 4.089 4.340 0.002 0.000 0.286 241 R C 0.734 177.060 176.300 0.043 0.000 1.153 241 R CA 1.034 57.154 56.100 0.033 0.000 0.775 241 R CB -1.887 28.428 30.300 0.025 0.000 1.215 241 R HN 1.048 nan 8.270 nan 0.000 0.474 242 G N -1.972 106.856 108.800 0.047 0.000 2.176 242 G HA2 -0.281 3.680 3.960 0.002 0.000 0.253 242 G HA3 -0.281 3.680 3.960 0.002 0.000 0.253 242 G C 0.335 175.279 174.900 0.074 0.000 0.979 242 G CA 0.152 45.286 45.100 0.056 0.000 0.641 242 G HN 0.944 nan 8.290 nan 0.000 0.530 243 A N -0.285 122.583 122.820 0.079 0.000 2.511 243 A HA 0.707 5.028 4.320 0.002 0.000 0.242 243 A C 0.593 178.242 177.584 0.108 0.000 1.069 243 A CA 1.517 53.622 52.037 0.113 0.000 0.763 243 A CB 0.406 19.466 19.000 0.101 0.000 1.001 243 A HN 1.336 nan 8.150 nan 0.000 0.498 244 R N 0.484 121.071 120.500 0.144 0.000 2.629 244 R HA 0.630 4.971 4.340 0.002 0.000 0.266 244 R C -0.499 175.885 176.300 0.140 0.000 1.051 244 R CA 0.532 56.695 56.100 0.106 0.000 0.895 244 R CB 1.651 31.989 30.300 0.063 0.000 1.246 244 R HN 1.528 nan 8.270 nan 0.000 0.459 245 G N 2.090 110.938 108.800 0.080 0.000 2.623 245 G HA2 0.615 4.576 3.960 0.002 0.000 0.290 245 G HA3 0.615 4.576 3.960 0.002 0.000 0.290 245 G C -1.849 172.965 174.900 -0.144 0.000 1.437 245 G CA -0.477 44.597 45.100 -0.044 0.000 0.798 245 G HN 0.645 nan 8.290 nan 0.000 0.488 246 I N 0.029 120.418 120.570 -0.303 0.000 2.775 246 I HA 0.658 4.829 4.170 0.002 0.000 0.295 246 I C -1.050 174.901 176.117 -0.277 0.000 1.287 246 I CA -1.162 60.012 61.300 -0.211 0.000 1.029 246 I CB 2.273 40.197 38.000 -0.126 0.000 1.282 246 I HN 0.674 nan 8.210 nan 0.000 0.426 247 V N 3.873 123.690 119.914 -0.163 0.000 2.604 247 V HA 1.050 5.171 4.120 0.002 0.000 0.305 247 V C -0.526 175.549 176.094 -0.032 0.000 1.043 247 V CA -0.143 62.093 62.300 -0.106 0.000 0.888 247 V CB 1.139 32.931 31.823 -0.051 0.000 0.995 247 V HN 1.005 nan 8.190 nan 0.000 0.429 248 A N 4.208 127.031 122.820 0.006 0.000 2.574 248 A HA 0.893 5.215 4.320 0.002 0.000 0.297 248 A C -1.684 175.965 177.584 0.109 0.000 1.062 248 A CA -0.637 51.429 52.037 0.049 0.000 0.686 248 A CB 1.803 20.825 19.000 0.036 0.000 1.285 248 A HN 0.948 nan 8.150 nan 0.000 0.403 249 L N 1.778 123.098 121.223 0.162 0.000 2.322 249 L HA 0.831 5.172 4.340 0.002 0.000 0.281 249 L C -0.234 176.842 176.870 0.342 0.000 1.014 249 L CA -0.207 54.782 54.840 0.248 0.000 0.815 249 L CB 1.459 43.690 42.059 0.287 0.000 1.247 249 L HN 0.818 nan 8.230 nan 0.000 0.421 250 L N 0.417 121.867 121.223 0.379 0.000 2.469 250 L HA 1.134 5.475 4.340 0.002 0.000 0.256 250 L C -0.552 176.564 176.870 0.411 0.000 1.006 250 L CA -0.429 54.669 54.840 0.431 0.000 0.832 250 L CB 2.423 44.686 42.059 0.341 0.000 1.421 250 L HN 0.619 nan 8.230 nan 0.000 0.410 251 G N 0.292 109.252 108.800 0.267 0.000 2.451 251 G HA2 0.558 4.519 3.960 0.002 0.000 0.292 251 G HA3 0.558 4.519 3.960 0.002 0.000 0.292 251 G C -3.449 170.993 174.900 -0.763 0.000 1.427 251 G CA -0.667 44.333 45.100 -0.165 0.000 0.792 251 G HN 0.543 nan 8.290 nan 0.000 0.498 255 N N 1.336 119.995 118.700 -0.068 0.000 2.721 255 N HA -0.234 4.507 4.740 0.002 0.000 0.249 255 N C -0.836 174.679 175.510 0.009 0.000 1.072 255 N CA 1.225 54.317 53.050 0.070 0.000 0.710 255 N CB -0.594 37.939 38.487 0.078 0.000 0.993 255 N HN 0.577 nan 8.380 nan 0.000 0.547 256 K N -0.497 119.849 120.400 -0.091 0.000 2.513 256 K HA 0.666 4.988 4.320 0.002 0.000 0.251 256 K C -0.764 175.685 176.600 -0.252 0.000 0.939 256 K CA -0.277 55.854 56.287 -0.260 0.000 0.793 256 K CB 1.160 33.548 32.500 -0.188 0.000 1.241 256 K HN 0.172 nan 8.250 nan 0.000 0.431 257 A N 2.816 125.339 122.820 -0.496 0.000 2.520 257 A HA 0.035 4.356 4.320 0.002 0.000 0.245 257 A C 0.576 178.140 177.584 -0.033 0.000 1.072 257 A CA 0.421 52.356 52.037 -0.170 0.000 0.761 257 A CB 0.268 19.117 19.000 -0.251 0.000 1.004 257 A HN 1.028 nan 8.150 nan 0.000 0.499 258 E N 1.758 122.030 120.200 0.120 0.000 2.399 258 E HA 0.122 4.474 4.350 0.002 0.000 0.206 258 E C 0.340 177.020 176.600 0.133 0.000 0.812 258 E CA 0.108 56.589 56.400 0.136 0.000 1.138 258 E CB 0.434 30.288 29.700 0.257 0.000 1.140 258 E HN 0.780 nan 8.360 nan 0.000 0.536 259 R N 0.169 120.805 120.500 0.228 0.000 2.808 259 R HA 0.517 4.859 4.340 0.002 0.000 0.272 259 R C -1.006 175.397 176.300 0.172 0.000 0.995 259 R CA -0.764 55.421 56.100 0.142 0.000 0.917 259 R CB 1.961 32.299 30.300 0.062 0.000 1.217 259 R HN -0.023 nan 8.270 nan 0.000 0.471 260 I N 1.491 122.124 120.570 0.104 0.000 2.392 260 I HA 0.349 4.520 4.170 0.002 0.000 0.295 260 I C -0.571 175.598 176.117 0.087 0.000 0.985 260 I CA -0.837 60.523 61.300 0.100 0.000 1.221 260 I CB 1.893 39.933 38.000 0.068 0.000 1.366 260 I HN 0.133 nan 8.210 nan 0.000 0.467 261 V N 7.131 127.096 119.914 0.086 0.000 2.531 261 V HA 0.414 4.535 4.120 0.002 0.000 0.301 261 V C -0.396 175.692 176.094 -0.010 0.000 1.034 261 V CA -0.625 61.708 62.300 0.055 0.000 0.865 261 V CB 2.196 34.075 31.823 0.094 0.000 0.995 261 V HN 0.365 nan 8.190 nan 0.000 0.424 262 V N 6.666 126.552 119.914 -0.047 0.000 2.448 262 V HA 0.590 4.711 4.120 0.002 0.000 0.295 262 V C -0.451 175.519 176.094 -0.207 0.000 1.025 262 V CA -0.390 61.816 62.300 -0.157 0.000 0.859 262 V CB 1.853 33.619 31.823 -0.094 0.000 0.988 262 V HN 0.706 nan 8.190 nan 0.000 0.431 263 I N 5.264 125.624 120.570 -0.349 0.000 2.478 263 I HA 0.509 4.680 4.170 0.002 0.000 0.287 263 I C -1.369 174.480 176.117 -0.447 0.000 1.042 263 I CA -0.504 60.624 61.300 -0.288 0.000 1.067 263 I CB 1.894 39.797 38.000 -0.161 0.000 1.233 263 I HN 0.454 nan 8.210 nan 0.000 0.431 264 Y N 5.799 125.922 120.300 -0.294 0.000 2.524 264 Y HA 0.683 5.234 4.550 0.002 0.000 0.344 264 Y C -0.397 175.379 175.900 -0.208 0.000 1.012 264 Y CA -0.818 57.094 58.100 -0.313 0.000 1.068 264 Y CB 2.052 40.151 38.460 -0.602 0.000 1.249 264 Y HN 0.259 nan 8.280 nan 0.000 0.468 265 L N 3.813 125.173 121.223 0.229 0.000 2.386 265 L HA 0.730 5.071 4.340 0.002 0.000 0.271 265 L C -0.671 176.416 176.870 0.362 0.000 0.993 265 L CA -0.954 54.049 54.840 0.271 0.000 0.819 265 L CB 2.479 44.633 42.059 0.158 0.000 1.294 265 L HN 0.737 nan 8.230 nan 0.000 0.414 266 R N 0.164 120.882 120.500 0.364 0.000 2.799 266 R HA 0.500 4.841 4.340 0.002 0.000 0.270 266 R C -0.964 175.408 176.300 0.120 0.000 1.010 266 R CA -0.756 55.467 56.100 0.205 0.000 0.916 266 R CB 1.487 31.863 30.300 0.127 0.000 1.228 266 R HN 0.497 nan 8.270 nan 0.000 0.469 267 D N -0.158 120.282 120.400 0.066 0.000 2.716 267 D HA -0.160 4.481 4.640 0.002 0.000 0.239 267 D C -1.386 174.945 176.300 0.053 0.000 1.125 267 D CA 1.989 56.013 54.000 0.041 0.000 0.681 267 D CB -0.551 40.259 40.800 0.017 0.000 1.070 267 D HN 0.746 nan 8.370 nan 0.000 0.432 268 T N -0.753 113.835 114.554 0.058 0.000 2.916 268 T HA 0.651 5.002 4.350 0.002 0.000 0.298 268 T C -2.290 172.435 174.700 0.042 0.000 1.031 268 T CA -1.194 60.937 62.100 0.052 0.000 0.993 268 T CB 2.067 70.972 68.868 0.061 0.000 1.045 268 T HN -0.111 nan 8.240 nan 0.000 0.454 269 P HA 0.301 nan 4.420 nan 0.000 0.257 269 P C 0.378 177.695 177.300 0.028 0.000 1.281 269 P CA -0.176 62.941 63.100 0.029 0.000 0.826 269 P CB -0.173 31.542 31.700 0.024 0.000 1.237 270 A N 1.137 123.976 122.820 0.031 0.000 2.448 270 A HA 0.360 4.681 4.320 0.002 0.000 0.239 270 A C 0.917 178.517 177.584 0.026 0.000 1.080 270 A CA -0.021 52.032 52.037 0.027 0.000 0.779 270 A CB -0.183 18.833 19.000 0.027 0.000 1.026 270 A HN 0.340 nan 8.150 nan 0.000 0.499 271 S N 1.421 117.134 115.700 0.021 0.000 2.589 271 S HA 0.156 4.628 4.470 0.002 0.000 0.265 271 S C 1.057 175.669 174.600 0.021 0.000 1.342 271 S CA 0.436 58.648 58.200 0.021 0.000 1.005 271 S CB 0.215 63.425 63.200 0.017 0.000 0.909 271 S HN 0.883 nan 8.310 nan 0.000 0.555 272 M N 2.241 121.854 119.600 0.021 0.000 2.108 272 M HA -0.004 4.477 4.480 0.002 0.000 0.261 272 M C 2.093 178.401 176.300 0.013 0.000 1.066 272 M CA 2.186 57.497 55.300 0.019 0.000 1.107 272 M CB -1.583 31.029 32.600 0.021 0.000 1.356 272 M HN 0.931 nan 8.290 nan 0.000 0.406 273 A N -0.535 122.292 122.820 0.011 0.000 1.883 273 A HA -0.241 4.081 4.320 0.002 0.000 0.217 273 A C 2.078 179.664 177.584 0.003 0.000 1.186 273 A CA 2.228 54.268 52.037 0.006 0.000 0.624 273 A CB -1.035 17.968 19.000 0.005 0.000 0.822 273 A HN 0.682 nan 8.150 nan 0.000 0.444 274 E N -0.157 120.047 120.200 0.007 0.000 2.072 274 E HA -0.147 4.204 4.350 0.002 0.000 0.191 274 E C 2.190 178.794 176.600 0.007 0.000 0.985 274 E CA 1.227 57.630 56.400 0.006 0.000 0.801 274 E CB -0.175 29.531 29.700 0.009 0.000 0.750 274 E HN 0.554 nan 8.360 nan 0.000 0.452 275 R N 0.216 120.724 120.500 0.013 0.000 2.081 275 R HA -0.071 4.270 4.340 0.002 0.000 0.235 275 R C 2.054 178.358 176.300 0.006 0.000 1.131 275 R CA 1.366 57.476 56.100 0.016 0.000 0.960 275 R CB -0.511 29.805 30.300 0.027 0.000 0.856 275 R HN 0.259 nan 8.270 nan 0.000 0.436 276 N N 1.244 119.945 118.700 0.001 0.000 2.084 276 N HA -0.165 4.576 4.740 0.002 0.000 0.190 276 N C 1.821 177.321 175.510 -0.016 0.000 1.030 276 N CA 1.312 54.357 53.050 -0.009 0.000 0.849 276 N CB -0.272 38.209 38.487 -0.009 0.000 1.012 276 N HN 0.347 nan 8.380 nan 0.000 0.423 277 Q N 0.237 120.029 119.800 -0.013 0.000 2.124 277 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 277 Q C 1.878 177.865 176.000 -0.022 0.000 0.977 277 Q CA 0.991 56.783 55.803 -0.019 0.000 0.850 277 Q CB 0.026 28.756 28.738 -0.015 0.000 0.901 277 Q HN 0.406 nan 8.270 nan 0.000 0.429 278 Q N 0.210 120.000 119.800 -0.017 0.000 2.083 278 Q HA -0.084 4.257 4.340 0.002 0.000 0.198 278 Q C 2.160 178.142 176.000 -0.030 0.000 0.969 278 Q CA 1.013 56.803 55.803 -0.022 0.000 0.838 278 Q CB -0.097 28.634 28.738 -0.012 0.000 0.900 278 Q HN 0.474 nan 8.270 nan 0.000 0.436 279 I N 0.853 121.408 120.570 -0.026 0.000 2.226 279 I HA -0.266 3.905 4.170 0.002 0.000 0.245 279 I C 2.386 178.478 176.117 -0.042 0.000 1.100 279 I CA 1.052 62.330 61.300 -0.037 0.000 1.374 279 I CB -0.429 37.549 38.000 -0.037 0.000 1.057 279 I HN 0.071 nan 8.210 nan 0.000 0.413 280 A N 0.897 123.692 122.820 -0.040 0.000 1.908 280 A HA -0.157 4.164 4.320 0.002 0.000 0.218 280 A C 2.425 179.982 177.584 -0.047 0.000 1.181 280 A CA 1.976 53.985 52.037 -0.047 0.000 0.627 280 A CB -1.423 17.550 19.000 -0.046 0.000 0.818 280 A HN 0.477 nan 8.150 nan 0.000 0.445 281 G N -0.176 108.599 108.800 -0.041 0.000 2.422 281 G HA2 -0.154 3.808 3.960 0.002 0.000 0.218 281 G HA3 -0.154 3.808 3.960 0.002 0.000 0.218 281 G C 1.505 176.382 174.900 -0.037 0.000 1.146 281 G CA 1.086 46.162 45.100 -0.038 0.000 0.769 281 G HN 0.491 nan 8.290 nan 0.000 0.547 282 I N 1.166 121.709 120.570 -0.044 0.000 2.252 282 I HA -0.041 4.131 4.170 0.002 0.000 0.245 282 I C 3.068 179.173 176.117 -0.020 0.000 1.102 282 I CA 0.912 62.184 61.300 -0.047 0.000 1.385 282 I CB -0.381 37.581 38.000 -0.064 0.000 1.064 282 I HN 0.230 nan 8.210 nan 0.000 0.414 283 G N 0.578 109.363 108.800 -0.024 0.000 2.440 283 G HA2 -0.259 3.702 3.960 0.002 0.000 0.218 283 G HA3 -0.259 3.702 3.960 0.002 0.000 0.218 283 G C 1.860 176.750 174.900 -0.016 0.000 1.154 283 G CA 0.840 45.933 45.100 -0.011 0.000 0.767 283 G HN 0.486 nan 8.290 nan 0.000 0.552 284 A N 1.051 123.847 122.820 -0.039 0.000 1.933 284 A HA 0.285 4.606 4.320 0.002 0.000 0.218 284 A C 2.788 180.375 177.584 0.005 0.000 1.175 284 A CA 2.180 54.185 52.037 -0.053 0.000 0.628 284 A CB -0.668 18.297 19.000 -0.058 0.000 0.814 284 A HN 0.764 nan 8.150 nan 0.000 0.444 285 A N -0.273 122.572 122.820 0.041 0.000 1.898 285 A HA 0.004 4.325 4.320 0.002 0.000 0.216 285 A C 2.142 179.845 177.584 0.198 0.000 1.181 285 A CA 1.385 53.497 52.037 0.125 0.000 0.620 285 A CB -0.562 18.468 19.000 0.049 0.000 0.819 285 A HN 0.461 nan 8.150 nan 0.000 0.442 286 L N -0.661 120.650 121.223 0.146 0.000 2.046 286 L HA -0.183 4.158 4.340 0.002 0.000 0.208 286 L C 2.454 179.548 176.870 0.374 0.000 1.077 286 L CA 1.268 56.245 54.840 0.229 0.000 0.747 286 L CB -0.447 41.738 42.059 0.210 0.000 0.896 286 L HN 0.382 nan 8.230 nan 0.000 0.432 287 I N -0.464 120.237 120.570 0.218 0.000 2.233 287 I HA -0.248 3.924 4.170 0.002 0.000 0.243 287 I C 2.606 178.785 176.117 0.104 0.000 1.093 287 I CA 1.036 62.387 61.300 0.085 0.000 1.380 287 I CB -0.159 37.653 38.000 -0.313 0.000 1.067 287 I HN 0.238 nan 8.210 nan 0.000 0.413 288 E N 1.022 121.248 120.200 0.044 0.000 2.110 288 E HA -0.253 4.098 4.350 0.002 0.000 0.193 288 E C 1.342 177.874 176.600 -0.113 0.000 0.988 288 E CA 1.767 58.133 56.400 -0.056 0.000 0.804 288 E CB -0.182 29.460 29.700 -0.095 0.000 0.745 288 E HN 0.576 nan 8.360 nan 0.000 0.458 289 H N -0.916 118.242 119.070 0.147 0.000 2.524 289 H HA 0.147 4.705 4.556 0.002 0.000 0.299 289 H C 0.525 175.980 175.328 0.212 0.000 1.074 289 H CA -0.042 56.090 56.048 0.142 0.000 1.115 289 H CB -0.338 29.471 29.762 0.078 0.000 1.522 289 H HN 0.266 nan 8.280 nan 0.000 0.543 290 W N 1.048 122.429 121.300 0.135 0.000 2.321 290 W HA -0.196 4.465 4.660 0.002 0.000 0.306 290 W C 0.240 176.830 176.519 0.119 0.000 1.217 290 W CA 1.520 58.963 57.345 0.163 0.000 1.257 290 W CB 0.333 29.949 29.460 0.259 0.000 1.145 290 W HN 0.311 nan 8.180 nan 0.000 0.509 291 Q N 0.074 120.022 119.800 0.248 0.000 2.157 291 Q HA 0.201 4.542 4.340 0.002 0.000 0.229 291 Q C -0.222 175.827 176.000 0.082 0.000 0.827 291 Q CA 0.221 56.091 55.803 0.110 0.000 1.055 291 Q CB 1.040 29.872 28.738 0.157 0.000 1.157 291 Q HN 0.305 nan 8.270 nan 0.000 0.482 292 R N 0.000 120.564 120.500 0.107 0.000 2.786 292 R HA 0.000 4.341 4.340 0.002 0.000 0.208 292 R CA 0.000 56.169 56.100 0.116 0.000 0.921 292 R CB 0.000 30.408 30.300 0.179 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535