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 2an1_1_D DATA FIRST_RESID 4 DATA SEQUENCE HFKCIGIVGX XXXXXXXXTH EMLYRWLCDQ GYEVIVEXXX XXXXXXKXVP DATA SEQUENCE TGTLAEIGQQ ADLAVVVGGD GNMLGAARTL ARYDINVIGI NRGNLGFLTD DATA SEQUENCE LDPDNALQQL SDVLEGRYIS EKRFLLEAQV CQQDRQKRIS TAINEVVLHP DATA SEQUENCE GKVAHMIEFE VYIDETFAFS QRSDGLIIST PTGSTAYSLS AGGPILTPSL DATA SEQUENCE DAITLVPMFP HTLSARPLVI NSSSTIRLRF SHRXXDLEIS CDSQIALPIQ DATA SEQUENCE EGEDVLIRRC DYHLNLIHPK DYSYFNTLST KLGWSKKLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.138 175.328 -0.317 0.000 0.993 4 H CA 0.000 55.953 56.048 -0.158 0.000 1.023 4 H CB 0.000 29.781 29.762 0.032 0.000 1.292 5 F N 0.501 120.651 119.950 0.333 0.000 2.470 5 F HA 0.556 5.083 4.527 0.000 0.000 0.329 5 F C 1.381 177.329 175.800 0.245 0.000 1.072 5 F CA -0.759 57.366 58.000 0.208 0.000 0.989 5 F CB 2.019 41.057 39.000 0.063 0.000 1.193 5 F HN 0.551 nan 8.300 nan 0.000 0.481 6 K N 0.250 120.853 120.400 0.338 0.000 2.225 6 K HA 0.208 4.529 4.320 0.000 0.000 0.204 6 K C -0.268 176.471 176.600 0.231 0.000 1.047 6 K CA 0.395 56.820 56.287 0.231 0.000 0.970 6 K CB 0.380 32.951 32.500 0.118 0.000 0.939 6 K HN 0.488 nan 8.250 nan 0.000 0.472 7 C N 2.232 121.630 119.300 0.164 0.000 2.319 7 C HA 0.575 5.035 4.460 0.000 0.000 0.323 7 C C -0.809 174.202 174.990 0.034 0.000 1.277 7 C CA -0.963 58.111 59.018 0.094 0.000 1.517 7 C CB -0.600 27.174 27.740 0.056 0.000 2.206 7 C HN 0.283 nan 8.230 nan 0.000 0.486 8 I N 5.379 125.944 120.570 -0.009 0.000 2.404 8 I HA 0.516 4.686 4.170 0.000 0.000 0.293 8 I C 0.860 176.949 176.117 -0.047 0.000 0.992 8 I CA -0.057 61.188 61.300 -0.090 0.000 1.149 8 I CB 1.612 39.504 38.000 -0.180 0.000 1.315 8 I HN 0.792 nan 8.210 nan 0.000 0.446 9 G N 6.581 115.340 108.800 -0.067 0.000 2.371 9 G HA2 0.735 4.695 3.960 0.000 0.000 0.326 9 G HA3 0.735 4.695 3.960 0.000 0.000 0.326 9 G C -0.700 174.178 174.900 -0.037 0.000 1.127 9 G CA -0.491 44.584 45.100 -0.042 0.000 0.885 9 G HN 0.498 nan 8.290 nan 0.000 0.477 10 I N 1.774 122.345 120.570 0.001 0.000 2.362 10 I HA 0.412 4.582 4.170 0.000 0.000 0.289 10 I C -0.469 175.645 176.117 -0.006 0.000 0.994 10 I CA -0.791 60.515 61.300 0.010 0.000 1.158 10 I CB 1.944 39.983 38.000 0.065 0.000 1.315 10 I HN 0.045 nan 8.210 nan 0.000 0.451 11 V N 4.548 124.451 119.914 -0.018 0.000 2.962 11 V HA 0.997 5.117 4.120 0.000 0.000 0.313 11 V C 0.188 176.269 176.094 -0.021 0.000 1.099 11 V CA -0.292 61.992 62.300 -0.027 0.000 0.971 11 V CB 2.061 33.861 31.823 -0.039 0.000 1.028 11 V HN 1.034 nan 8.190 nan 0.000 0.430 23 H N 2.463 121.540 119.070 0.012 0.000 2.389 23 H HA 0.236 4.792 4.556 0.000 0.000 0.299 23 H C 2.005 177.361 175.328 0.046 0.000 1.081 23 H CA 1.801 57.860 56.048 0.019 0.000 1.345 23 H CB -0.295 29.465 29.762 -0.003 0.000 1.393 23 H HN 0.485 nan 8.280 nan 0.000 0.520 24 E N 0.681 120.958 120.200 0.129 0.000 2.112 24 E HA -0.079 4.271 4.350 0.000 0.000 0.190 24 E C 2.166 178.842 176.600 0.128 0.000 0.979 24 E CA 0.715 57.185 56.400 0.115 0.000 0.814 24 E CB -0.103 29.650 29.700 0.088 0.000 0.762 24 E HN 0.379 nan 8.360 nan 0.000 0.460 25 M N 0.364 120.004 119.600 0.066 0.000 2.200 25 M HA -0.012 4.468 4.480 0.000 0.000 0.265 25 M C 1.978 178.352 176.300 0.122 0.000 1.066 25 M CA 1.014 56.357 55.300 0.072 0.000 1.127 25 M CB -0.115 32.484 32.600 -0.002 0.000 1.379 25 M HN 0.284 nan 8.290 nan 0.000 0.420 26 L N 0.334 121.618 121.223 0.101 0.000 1.989 26 L HA -0.242 4.098 4.340 0.000 0.000 0.211 26 L C 2.413 179.413 176.870 0.216 0.000 1.071 26 L CA 2.038 56.958 54.840 0.133 0.000 0.749 26 L CB -1.342 40.766 42.059 0.082 0.000 0.890 26 L HN 0.412 nan 8.230 nan 0.000 0.431 27 Y N 0.352 120.707 120.300 0.093 0.000 2.151 27 Y HA -0.313 4.237 4.550 0.000 0.000 0.284 27 Y C 2.619 178.580 175.900 0.102 0.000 1.166 27 Y CA 2.083 60.234 58.100 0.085 0.000 1.163 27 Y CB -0.154 38.341 38.460 0.059 0.000 0.974 27 Y HN 0.168 nan 8.280 nan 0.000 0.511 28 R N -1.582 119.026 120.500 0.180 0.000 2.075 28 R HA -0.200 4.141 4.340 0.000 0.000 0.232 28 R C 2.114 178.456 176.300 0.070 0.000 1.126 28 R CA 1.642 57.800 56.100 0.097 0.000 0.963 28 R CB -1.010 29.389 30.300 0.164 0.000 0.858 28 R HN 0.545 nan 8.270 nan 0.000 0.435 29 W N 1.549 122.838 121.300 -0.018 0.000 2.388 29 W HA -0.063 4.597 4.660 0.000 0.000 0.294 29 W C 1.534 178.054 176.519 0.001 0.000 1.212 29 W CA 1.132 58.473 57.345 -0.007 0.000 1.271 29 W CB -0.094 29.369 29.460 0.005 0.000 1.126 29 W HN -0.057 nan 8.180 nan 0.000 0.535 30 L N -0.590 120.701 121.223 0.112 0.000 2.056 30 L HA -0.268 4.072 4.340 0.000 0.000 0.207 30 L C 2.556 179.360 176.870 -0.110 0.000 1.078 30 L CA 1.404 56.247 54.840 0.006 0.000 0.749 30 L CB -1.255 40.840 42.059 0.059 0.000 0.901 30 L HN -0.001 nan 8.230 nan 0.000 0.433 31 C N 0.129 119.287 119.300 -0.235 0.000 2.413 31 C HA -0.189 4.271 4.460 0.000 0.000 0.276 31 C C 2.376 177.230 174.990 -0.227 0.000 1.236 31 C CA 0.788 59.646 59.018 -0.267 0.000 1.735 31 C CB -0.855 26.654 27.740 -0.385 0.000 2.031 31 C HN 0.550 nan 8.230 nan 0.000 0.474 32 D N -0.145 120.110 120.400 -0.242 0.000 2.263 32 D HA -0.122 4.518 4.640 0.000 0.000 0.208 32 D C 2.080 178.179 176.300 -0.336 0.000 0.971 32 D CA 1.133 54.982 54.000 -0.252 0.000 0.867 32 D CB -0.464 40.199 40.800 -0.229 0.000 0.929 32 D HN 0.477 nan 8.370 nan 0.000 0.492 33 Q N -0.747 118.784 119.800 -0.448 0.000 2.425 33 Q HA 0.186 4.526 4.340 0.000 0.000 0.204 33 Q C 1.154 176.860 176.000 -0.489 0.000 0.933 33 Q CA 0.859 56.367 55.803 -0.493 0.000 0.939 33 Q CB 0.370 28.738 28.738 -0.616 0.000 1.044 33 Q HN 0.254 nan 8.270 nan 0.000 0.513 34 G N -1.480 107.088 108.800 -0.387 0.000 2.184 34 G HA2 -0.253 3.708 3.960 0.000 0.000 0.206 34 G HA3 -0.253 3.708 3.960 0.000 0.000 0.206 34 G C -0.522 174.166 174.900 -0.354 0.000 0.995 34 G CA -0.119 44.760 45.100 -0.368 0.000 0.651 34 G HN 0.238 nan 8.290 nan 0.000 0.511 35 Y N 2.099 122.310 120.300 -0.147 0.000 2.309 35 Y HA 0.457 5.007 4.550 0.000 0.000 0.327 35 Y C 1.108 176.950 175.900 -0.097 0.000 1.172 35 Y CA -0.498 57.542 58.100 -0.099 0.000 1.280 35 Y CB 0.553 38.965 38.460 -0.081 0.000 1.234 35 Y HN 0.268 nan 8.280 nan 0.000 0.512 36 E N 2.257 122.520 120.200 0.105 0.000 2.324 36 E HA 0.312 4.662 4.350 0.000 0.000 0.271 36 E C -1.068 175.568 176.600 0.060 0.000 1.028 36 E CA -0.297 56.135 56.400 0.053 0.000 0.890 36 E CB 0.711 30.438 29.700 0.045 0.000 1.004 36 E HN 0.229 nan 8.360 nan 0.000 0.431 37 V N 4.908 124.847 119.914 0.043 0.000 2.540 37 V HA 0.425 4.545 4.120 0.000 0.000 0.302 37 V C -0.221 175.948 176.094 0.125 0.000 1.035 37 V CA -0.827 61.517 62.300 0.072 0.000 0.873 37 V CB 1.611 33.454 31.823 0.034 0.000 0.992 37 V HN 0.644 nan 8.190 nan 0.000 0.428 38 I N 4.905 125.527 120.570 0.087 0.000 2.465 38 I HA 0.744 4.914 4.170 0.000 0.000 0.291 38 I C -1.138 175.009 176.117 0.049 0.000 1.014 38 I CA -0.439 60.898 61.300 0.062 0.000 1.093 38 I CB 1.717 39.725 38.000 0.015 0.000 1.267 38 I HN 0.421 nan 8.210 nan 0.000 0.431 39 V N 6.548 126.482 119.914 0.033 0.000 2.769 39 V HA 0.425 4.545 4.120 0.000 0.000 0.312 39 V C 0.111 176.188 176.094 -0.028 0.000 1.061 39 V CA -0.770 61.532 62.300 0.003 0.000 0.931 39 V CB 1.846 33.654 31.823 -0.025 0.000 1.010 39 V HN 0.742 nan 8.190 nan 0.000 0.433 53 P HA 0.351 nan 4.420 nan 0.000 0.262 53 P C -0.192 177.123 177.300 0.024 0.000 1.199 53 P CA 0.597 63.719 63.100 0.037 0.000 0.763 53 P CB 0.413 32.142 31.700 0.048 0.000 0.790 54 T N 0.085 114.639 114.554 -0.001 0.000 2.930 54 T HA 0.871 5.221 4.350 0.000 0.000 0.290 54 T C -0.117 174.569 174.700 -0.022 0.000 1.052 54 T CA -0.814 61.276 62.100 -0.016 0.000 1.017 54 T CB 2.391 71.242 68.868 -0.029 0.000 1.137 54 T HN 0.456 nan 8.240 nan 0.000 0.511 55 G N -0.466 108.315 108.800 -0.032 0.000 2.576 55 G HA2 0.531 4.491 3.960 0.000 0.000 0.290 55 G HA3 0.531 4.491 3.960 0.000 0.000 0.290 55 G C -0.811 174.061 174.900 -0.047 0.000 1.442 55 G CA -0.615 44.460 45.100 -0.041 0.000 0.792 55 G HN 0.836 nan 8.290 nan 0.000 0.491 56 T N -0.264 114.260 114.554 -0.051 0.000 2.828 56 T HA 0.233 4.583 4.350 0.000 0.000 0.290 56 T C 1.769 176.427 174.700 -0.069 0.000 1.019 56 T CA -0.202 61.868 62.100 -0.050 0.000 1.031 56 T CB 0.707 69.550 68.868 -0.041 0.000 1.001 56 T HN 0.579 nan 8.240 nan 0.000 0.531 57 L N 3.477 124.665 121.223 -0.058 0.000 2.042 57 L HA 0.037 4.378 4.340 0.000 0.000 0.210 57 L C 2.517 179.314 176.870 -0.121 0.000 1.076 57 L CA 2.519 57.318 54.840 -0.068 0.000 0.749 57 L CB -1.238 40.800 42.059 -0.035 0.000 0.893 57 L HN 0.805 nan 8.230 nan 0.000 0.432 58 A N -1.192 121.564 122.820 -0.107 0.000 1.930 58 A HA -0.199 4.121 4.320 0.000 0.000 0.217 58 A C 2.181 179.542 177.584 -0.371 0.000 1.175 58 A CA 1.650 53.569 52.037 -0.197 0.000 0.627 58 A CB -0.540 18.457 19.000 -0.004 0.000 0.815 58 A HN 0.601 nan 8.150 nan 0.000 0.443 59 E N -0.357 119.717 120.200 -0.209 0.000 2.072 59 E HA -0.108 4.242 4.350 0.000 0.000 0.191 59 E C 1.834 178.307 176.600 -0.211 0.000 0.985 59 E CA 1.068 57.357 56.400 -0.184 0.000 0.801 59 E CB -0.230 29.409 29.700 -0.101 0.000 0.750 59 E HN 0.691 nan 8.360 nan 0.000 0.452 60 I N 0.749 121.206 120.570 -0.188 0.000 2.226 60 I HA -0.195 3.975 4.170 0.000 0.000 0.245 60 I C 2.539 178.517 176.117 -0.232 0.000 1.100 60 I CA 1.142 62.345 61.300 -0.161 0.000 1.374 60 I CB -0.559 37.374 38.000 -0.112 0.000 1.057 60 I HN 0.182 nan 8.210 nan 0.000 0.413 61 G N -0.125 108.450 108.800 -0.375 0.000 2.469 61 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 61 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 61 G C 1.573 176.112 174.900 -0.600 0.000 1.150 61 G CA 0.882 45.653 45.100 -0.548 0.000 0.763 61 G HN 0.344 nan 8.290 nan 0.000 0.561 62 Q N -0.465 118.916 119.800 -0.698 0.000 2.016 62 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 62 Q C 2.788 178.702 176.000 -0.144 0.000 0.978 62 Q CA 1.703 57.295 55.803 -0.351 0.000 0.833 62 Q CB -0.059 28.521 28.738 -0.263 0.000 0.895 62 Q HN 0.617 nan 8.270 nan 0.000 0.427 63 Q N -0.756 118.964 119.800 -0.134 0.000 2.212 63 Q HA 0.154 4.494 4.340 0.000 0.000 0.199 63 Q C -0.078 175.902 176.000 -0.034 0.000 0.950 63 Q CA 0.517 56.283 55.803 -0.062 0.000 0.863 63 Q CB 0.341 29.047 28.738 -0.054 0.000 0.944 63 Q HN 0.250 nan 8.270 nan 0.000 0.465 64 A N 0.608 123.397 122.820 -0.051 0.000 2.293 64 A HA 0.180 4.500 4.320 0.000 0.000 0.302 64 A C -0.217 177.371 177.584 0.007 0.000 1.119 64 A CA -0.568 51.455 52.037 -0.022 0.000 0.823 64 A CB 0.585 19.555 19.000 -0.050 0.000 1.097 64 A HN 0.028 nan 8.150 nan 0.000 0.491 65 D N -0.222 120.211 120.400 0.055 0.000 2.301 65 D HA 0.136 4.776 4.640 0.000 0.000 0.206 65 D C -0.011 176.318 176.300 0.048 0.000 0.979 65 D CA 0.905 54.993 54.000 0.146 0.000 0.874 65 D CB 0.298 41.304 40.800 0.343 0.000 0.968 65 D HN 0.342 nan 8.370 nan 0.000 0.510 66 L N 0.455 121.597 121.223 -0.136 0.000 2.436 66 L HA 0.595 4.935 4.340 0.000 0.000 0.268 66 L C -1.688 175.040 176.870 -0.236 0.000 0.974 66 L CA -0.734 53.894 54.840 -0.354 0.000 0.826 66 L CB 2.013 43.608 42.059 -0.773 0.000 1.291 66 L HN -0.200 nan 8.230 nan 0.000 0.406 67 A N 4.772 127.469 122.820 -0.204 0.000 2.303 67 A HA 0.699 5.019 4.320 0.000 0.000 0.320 67 A C -0.975 176.513 177.584 -0.160 0.000 1.192 67 A CA -0.461 51.486 52.037 -0.149 0.000 0.821 67 A CB 1.386 20.322 19.000 -0.107 0.000 1.188 67 A HN 0.408 nan 8.150 nan 0.000 0.492 68 V N 3.679 123.515 119.914 -0.131 0.000 2.383 68 V HA 0.325 4.446 4.120 0.000 0.000 0.275 68 V C -0.056 175.997 176.094 -0.069 0.000 1.036 68 V CA -0.422 61.812 62.300 -0.111 0.000 0.889 68 V CB 1.166 32.931 31.823 -0.095 0.000 0.985 68 V HN 0.595 nan 8.190 nan 0.000 0.459 69 V N 6.007 125.880 119.914 -0.068 0.000 2.394 69 V HA 0.411 4.531 4.120 0.000 0.000 0.282 69 V C 0.011 176.090 176.094 -0.024 0.000 1.031 69 V CA -0.577 61.697 62.300 -0.043 0.000 0.881 69 V CB 1.715 33.510 31.823 -0.046 0.000 0.982 69 V HN 0.618 nan 8.190 nan 0.000 0.451 70 V N 3.367 123.282 119.914 0.002 0.000 2.427 70 V HA 0.841 4.961 4.120 0.000 0.000 0.286 70 V C 0.868 176.976 176.094 0.024 0.000 1.034 70 V CA 0.361 62.681 62.300 0.033 0.000 0.893 70 V CB 0.888 32.778 31.823 0.111 0.000 0.982 70 V HN 1.227 nan 8.190 nan 0.000 0.452 71 G N 3.041 111.854 108.800 0.022 0.000 2.468 71 G HA2 0.397 4.357 3.960 0.000 0.000 0.143 71 G HA3 0.397 4.357 3.960 0.000 0.000 0.143 71 G C 0.439 175.341 174.900 0.003 0.000 1.065 71 G CA -0.205 44.904 45.100 0.015 0.000 0.776 71 G HN 2.021 nan 8.290 nan 0.000 0.486 72 G N -0.009 108.791 108.800 -0.001 0.000 2.907 72 G HA2 -0.046 3.914 3.960 0.000 0.000 0.242 72 G HA3 -0.046 3.914 3.960 0.000 0.000 0.242 72 G C 0.634 175.537 174.900 0.005 0.000 1.448 72 G CA 0.502 45.601 45.100 -0.002 0.000 0.911 72 G HN 0.668 nan 8.290 nan 0.000 0.553 73 D N 0.379 120.789 120.400 0.015 0.000 2.280 73 D HA -0.085 4.555 4.640 0.000 0.000 0.206 73 D C 2.411 178.725 176.300 0.023 0.000 0.988 73 D CA 2.280 56.300 54.000 0.033 0.000 0.886 73 D CB -0.692 40.148 40.800 0.066 0.000 0.914 73 D HN 0.777 nan 8.370 nan 0.000 0.473 74 G N 1.417 110.225 108.800 0.013 0.000 2.484 74 G HA2 -0.294 3.667 3.960 0.000 0.000 0.215 74 G HA3 -0.294 3.667 3.960 0.000 0.000 0.215 74 G C 1.379 176.279 174.900 -0.000 0.000 1.219 74 G CA 1.020 46.123 45.100 0.005 0.000 0.791 74 G HN 0.400 nan 8.290 nan 0.000 0.550 75 N N 0.018 118.715 118.700 -0.004 0.000 2.463 75 N HA 0.044 4.784 4.740 0.000 0.000 0.181 75 N C 1.782 177.287 175.510 -0.008 0.000 1.078 75 N CA 1.115 54.159 53.050 -0.009 0.000 0.902 75 N CB -0.378 38.100 38.487 -0.014 0.000 0.970 75 N HN 0.302 nan 8.380 nan 0.000 0.451 76 M N 0.181 119.778 119.600 -0.006 0.000 2.159 76 M HA 0.086 4.566 4.480 0.000 0.000 0.263 76 M C 1.594 177.894 176.300 -0.002 0.000 1.063 76 M CA 1.056 56.352 55.300 -0.008 0.000 1.110 76 M CB -0.519 32.077 32.600 -0.006 0.000 1.374 76 M HN 0.185 nan 8.290 nan 0.000 0.411 77 L N -0.048 121.177 121.223 0.004 0.000 1.989 77 L HA -0.023 4.317 4.340 0.000 0.000 0.211 77 L C 2.362 179.235 176.870 0.005 0.000 1.071 77 L CA 2.368 57.211 54.840 0.005 0.000 0.749 77 L CB -1.424 40.637 42.059 0.004 0.000 0.890 77 L HN 0.457 nan 8.230 nan 0.000 0.431 78 G N -1.579 107.222 108.800 0.001 0.000 2.421 78 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 78 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 78 G C 1.639 176.543 174.900 0.006 0.000 1.171 78 G CA 0.846 45.948 45.100 0.002 0.000 0.775 78 G HN 0.584 nan 8.290 nan 0.000 0.543 79 A N 1.298 124.118 122.820 0.000 0.000 1.908 79 A HA 0.149 4.469 4.320 0.000 0.000 0.218 79 A C 2.844 180.436 177.584 0.013 0.000 1.181 79 A CA 2.529 54.566 52.037 0.000 0.000 0.627 79 A CB -0.919 18.074 19.000 -0.013 0.000 0.818 79 A HN 0.904 nan 8.150 nan 0.000 0.445 80 A N -0.425 122.403 122.820 0.013 0.000 1.908 80 A HA -0.214 4.106 4.320 0.000 0.000 0.218 80 A C 2.252 179.867 177.584 0.051 0.000 1.181 80 A CA 1.696 53.748 52.037 0.025 0.000 0.627 80 A CB -0.504 18.507 19.000 0.017 0.000 0.818 80 A HN 0.558 nan 8.150 nan 0.000 0.445 81 R N -1.274 119.257 120.500 0.052 0.000 2.120 81 R HA -0.076 4.264 4.340 0.000 0.000 0.234 81 R C 2.122 178.465 176.300 0.071 0.000 1.123 81 R CA 1.743 57.890 56.100 0.078 0.000 0.975 81 R CB -0.419 29.918 30.300 0.062 0.000 0.866 81 R HN 0.570 nan 8.270 nan 0.000 0.446 82 T N 1.039 115.627 114.554 0.057 0.000 2.814 82 T HA 0.046 4.396 4.350 0.000 0.000 0.254 82 T C 1.809 176.587 174.700 0.131 0.000 1.037 82 T CA 0.611 62.758 62.100 0.079 0.000 1.143 82 T CB -0.010 68.911 68.868 0.088 0.000 0.866 82 T HN 0.094 nan 8.240 nan 0.000 0.431 83 L N 1.163 122.452 121.223 0.111 0.000 2.191 83 L HA -0.028 4.312 4.340 0.000 0.000 0.212 83 L C 2.920 179.845 176.870 0.092 0.000 1.103 83 L CA 0.786 55.709 54.840 0.137 0.000 0.769 83 L CB -0.636 41.451 42.059 0.046 0.000 0.908 83 L HN 0.242 nan 8.230 nan 0.000 0.438 84 A N 0.274 123.119 122.820 0.041 0.000 2.070 84 A HA -0.184 4.136 4.320 0.000 0.000 0.220 84 A C 2.290 179.761 177.584 -0.188 0.000 1.159 84 A CA 1.218 53.279 52.037 0.040 0.000 0.656 84 A CB -0.428 18.707 19.000 0.225 0.000 0.800 84 A HN 0.366 nan 8.150 nan 0.000 0.453 85 R N -2.060 118.140 120.500 -0.500 0.000 2.316 85 R HA 0.063 4.403 4.340 0.000 0.000 0.202 85 R C -0.618 175.105 176.300 -0.962 0.000 1.029 85 R CA 0.409 55.881 56.100 -1.047 0.000 1.018 85 R CB -0.092 29.511 30.300 -1.162 0.000 0.888 85 R HN 0.624 nan 8.270 nan 0.000 0.471 86 Y N -1.253 118.930 120.300 -0.196 0.000 2.598 86 Y HA 0.162 4.712 4.550 0.000 0.000 0.340 86 Y C -0.067 175.776 175.900 -0.095 0.000 1.038 86 Y CA -1.975 56.051 58.100 -0.124 0.000 1.100 86 Y CB 0.917 39.321 38.460 -0.094 0.000 1.281 86 Y HN -0.215 nan 8.280 nan 0.000 0.488 87 D N 2.306 122.772 120.400 0.110 0.000 2.545 87 D HA 0.232 4.872 4.640 0.000 0.000 0.227 87 D C -1.120 175.228 176.300 0.079 0.000 1.150 87 D CA 0.542 54.581 54.000 0.065 0.000 1.046 87 D CB -0.566 40.272 40.800 0.063 0.000 1.098 87 D HN 0.518 nan 8.370 nan 0.000 0.502 88 I N 1.867 122.474 120.570 0.062 0.000 2.644 88 I HA 0.289 4.460 4.170 0.000 0.000 0.291 88 I C -1.163 174.958 176.117 0.007 0.000 1.180 88 I CA -0.876 60.447 61.300 0.039 0.000 1.040 88 I CB 1.437 39.447 38.000 0.016 0.000 1.255 88 I HN -0.027 nan 8.210 nan 0.000 0.422 89 N N 5.624 124.316 118.700 -0.014 0.000 2.530 89 N HA 0.463 5.203 4.740 0.000 0.000 0.277 89 N C -1.113 174.299 175.510 -0.164 0.000 1.168 89 N CA -0.195 52.803 53.050 -0.086 0.000 0.979 89 N CB 2.152 40.569 38.487 -0.116 0.000 1.141 89 N HN 0.276 nan 8.380 nan 0.000 0.459 90 V N 2.632 122.442 119.914 -0.173 0.000 2.577 90 V HA 0.515 4.636 4.120 0.000 0.000 0.303 90 V C -0.143 175.815 176.094 -0.227 0.000 1.042 90 V CA -0.726 61.470 62.300 -0.173 0.000 0.872 90 V CB 2.031 33.789 31.823 -0.108 0.000 0.998 90 V HN 0.540 nan 8.190 nan 0.000 0.423 91 I N 2.627 123.063 120.570 -0.224 0.000 2.686 91 I HA 0.856 5.026 4.170 0.000 0.000 0.295 91 I C 0.138 176.159 176.117 -0.161 0.000 1.114 91 I CA -0.317 60.846 61.300 -0.229 0.000 1.038 91 I CB 2.196 40.045 38.000 -0.251 0.000 1.238 91 I HN 0.759 nan 8.210 nan 0.000 0.420 92 G N 6.205 114.923 108.800 -0.137 0.000 2.416 92 G HA2 0.582 4.542 3.960 0.000 0.000 0.329 92 G HA3 0.582 4.542 3.960 0.000 0.000 0.329 92 G C -1.524 173.335 174.900 -0.069 0.000 1.173 92 G CA -0.468 44.580 45.100 -0.086 0.000 0.929 92 G HN 0.539 nan 8.290 nan 0.000 0.475 93 I N 2.019 122.558 120.570 -0.052 0.000 2.371 93 I HA 0.303 4.473 4.170 0.000 0.000 0.282 93 I C 0.288 176.389 176.117 -0.027 0.000 1.031 93 I CA -1.066 60.207 61.300 -0.045 0.000 1.180 93 I CB 0.406 38.375 38.000 -0.052 0.000 1.336 93 I HN 0.602 nan 8.210 nan 0.000 0.467 94 N N 6.125 124.809 118.700 -0.027 0.000 2.235 94 N HA 0.127 4.867 4.740 0.000 0.000 0.231 94 N C 0.224 175.723 175.510 -0.018 0.000 1.330 94 N CA 0.061 53.099 53.050 -0.020 0.000 0.898 94 N CB 0.433 38.905 38.487 -0.024 0.000 1.151 94 N HN 0.494 nan 8.380 nan 0.000 0.472 95 R N -1.179 119.314 120.500 -0.013 0.000 2.432 95 R HA 0.243 4.583 4.340 0.000 0.000 0.260 95 R C 0.362 176.652 176.300 -0.017 0.000 0.935 95 R CA 0.436 56.531 56.100 -0.008 0.000 1.080 95 R CB 0.539 30.846 30.300 0.011 0.000 1.155 95 R HN 0.902 nan 8.270 nan 0.000 0.531 96 G N 0.934 109.719 108.800 -0.025 0.000 3.758 96 G HA2 -0.184 3.776 3.960 0.000 0.000 0.206 96 G HA3 -0.184 3.776 3.960 0.000 0.000 0.206 96 G C -0.424 174.455 174.900 -0.034 0.000 0.946 96 G CA -0.563 44.520 45.100 -0.028 0.000 0.885 96 G HN 0.386 nan 8.290 nan 0.000 0.392 97 N N 0.545 119.222 118.700 -0.037 0.000 2.384 97 N HA 0.656 5.396 4.740 0.000 0.000 0.301 97 N C -0.162 175.308 175.510 -0.066 0.000 1.133 97 N CA -0.873 52.147 53.050 -0.050 0.000 0.853 97 N CB 1.712 40.170 38.487 -0.047 0.000 1.241 97 N HN 0.167 nan 8.380 nan 0.000 0.502 98 L N 0.489 121.656 121.223 -0.093 0.000 2.525 98 L HA 0.284 4.624 4.340 0.000 0.000 0.278 98 L C 0.906 177.675 176.870 -0.168 0.000 1.218 98 L CA 0.248 55.009 54.840 -0.131 0.000 0.878 98 L CB 0.030 41.980 42.059 -0.182 0.000 1.127 98 L HN 0.918 nan 8.230 nan 0.000 0.492 99 G N 1.818 110.526 108.800 -0.152 0.000 2.630 99 G HA2 0.429 4.389 3.960 0.000 0.000 0.296 99 G HA3 0.429 4.389 3.960 0.000 0.000 0.296 99 G C -0.193 174.605 174.900 -0.171 0.000 1.285 99 G CA -0.497 44.513 45.100 -0.149 0.000 0.958 99 G HN 0.481 nan 8.290 nan 0.000 0.479 100 F N -0.608 119.370 119.950 0.046 0.000 2.367 100 F HA 0.185 4.712 4.527 0.000 0.000 0.298 100 F C 2.250 178.128 175.800 0.131 0.000 1.094 100 F CA 0.875 58.935 58.000 0.101 0.000 1.409 100 F CB 0.141 39.192 39.000 0.085 0.000 1.064 100 F HN 0.137 nan 8.300 nan 0.000 0.528 101 L N -0.972 120.386 121.223 0.225 0.000 2.638 101 L HA 0.178 4.518 4.340 0.000 0.000 0.232 101 L C 0.233 177.126 176.870 0.038 0.000 1.099 101 L CA 0.158 55.073 54.840 0.125 0.000 0.883 101 L CB -0.043 42.064 42.059 0.080 0.000 1.136 101 L HN -0.025 nan 8.230 nan 0.000 0.492 102 T N -4.669 109.910 114.554 0.042 0.000 2.864 102 T HA 0.304 4.654 4.350 0.000 0.000 0.310 102 T C 0.119 174.825 174.700 0.010 0.000 1.040 102 T CA -0.729 61.369 62.100 -0.002 0.000 0.977 102 T CB 1.715 70.578 68.868 -0.009 0.000 0.976 102 T HN -0.114 nan 8.240 nan 0.000 0.459 103 D N 2.014 122.418 120.400 0.007 0.000 2.259 103 D HA 0.109 4.749 4.640 0.000 0.000 0.216 103 D C 0.753 177.062 176.300 0.015 0.000 0.961 103 D CA 0.477 54.506 54.000 0.048 0.000 0.878 103 D CB 0.367 41.217 40.800 0.083 0.000 1.009 103 D HN 0.533 nan 8.370 nan 0.000 0.490 104 L N 2.135 123.346 121.223 -0.019 0.000 2.361 104 L HA 0.149 4.489 4.340 0.000 0.000 0.278 104 L C 0.267 177.114 176.870 -0.037 0.000 1.113 104 L CA -0.438 54.382 54.840 -0.034 0.000 0.849 104 L CB 0.498 42.521 42.059 -0.059 0.000 1.155 104 L HN -0.143 nan 8.230 nan 0.000 0.452 105 D N 5.460 125.838 120.400 -0.037 0.000 2.308 105 D HA 0.169 4.809 4.640 0.000 0.000 0.251 105 D C -1.385 174.880 176.300 -0.058 0.000 1.127 105 D CA -1.585 52.389 54.000 -0.043 0.000 0.876 105 D CB 1.385 42.162 40.800 -0.037 0.000 1.176 105 D HN 0.231 nan 8.370 nan 0.000 0.446 106 P HA -0.165 nan 4.420 nan 0.000 0.217 106 P C 0.126 177.374 177.300 -0.086 0.000 1.148 106 P CA 1.234 64.285 63.100 -0.082 0.000 0.828 106 P CB 0.197 31.849 31.700 -0.079 0.000 0.783 107 D N -1.364 118.994 120.400 -0.070 0.000 2.234 107 D HA -0.068 4.572 4.640 0.000 0.000 0.205 107 D C 1.700 177.955 176.300 -0.076 0.000 0.962 107 D CA 0.791 54.750 54.000 -0.067 0.000 0.855 107 D CB -0.559 40.211 40.800 -0.050 0.000 0.951 107 D HN 0.255 nan 8.370 nan 0.000 0.500 108 N N -0.347 118.309 118.700 -0.074 0.000 2.203 108 N HA 0.161 4.901 4.740 0.000 0.000 0.207 108 N C 1.388 176.837 175.510 -0.102 0.000 1.130 108 N CA -0.043 52.961 53.050 -0.076 0.000 0.861 108 N CB 0.341 38.799 38.487 -0.049 0.000 1.005 108 N HN 0.031 nan 8.380 nan 0.000 0.507 109 A N 1.235 123.982 122.820 -0.122 0.000 1.865 109 A HA -0.134 4.186 4.320 0.000 0.000 0.217 109 A C 2.069 179.522 177.584 -0.218 0.000 1.191 109 A CA 0.972 52.922 52.037 -0.145 0.000 0.623 109 A CB -0.616 18.299 19.000 -0.142 0.000 0.826 109 A HN 0.299 nan 8.150 nan 0.000 0.444 110 L N -1.331 119.704 121.223 -0.314 0.000 2.056 110 L HA -0.233 4.107 4.340 0.000 0.000 0.207 110 L C 2.933 179.540 176.870 -0.439 0.000 1.078 110 L CA 1.620 56.124 54.840 -0.561 0.000 0.749 110 L CB -0.651 40.960 42.059 -0.747 0.000 0.901 110 L HN 0.432 nan 8.230 nan 0.000 0.433 111 Q N -0.237 119.411 119.800 -0.253 0.000 2.061 111 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 111 Q C 2.243 178.196 176.000 -0.078 0.000 0.984 111 Q CA 1.753 57.477 55.803 -0.132 0.000 0.846 111 Q CB -0.181 28.508 28.738 -0.081 0.000 0.902 111 Q HN 0.492 nan 8.270 nan 0.000 0.421 112 Q N -0.455 119.298 119.800 -0.078 0.000 2.083 112 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 112 Q C 2.099 178.086 176.000 -0.021 0.000 0.969 112 Q CA 0.811 56.598 55.803 -0.026 0.000 0.838 112 Q CB -0.180 28.547 28.738 -0.019 0.000 0.900 112 Q HN 0.274 nan 8.270 nan 0.000 0.436 113 L N 0.775 121.946 121.223 -0.086 0.000 2.131 113 L HA -0.155 4.185 4.340 0.000 0.000 0.210 113 L C 2.437 179.330 176.870 0.039 0.000 1.092 113 L CA 1.599 56.399 54.840 -0.066 0.000 0.759 113 L CB -0.626 41.350 42.059 -0.138 0.000 0.903 113 L HN 0.083 nan 8.230 nan 0.000 0.435 114 S N -1.018 114.697 115.700 0.024 0.000 2.356 114 S HA -0.211 4.259 4.470 0.000 0.000 0.223 114 S C 1.796 176.521 174.600 0.209 0.000 1.032 114 S CA 1.579 59.912 58.200 0.222 0.000 1.005 114 S CB -0.375 62.932 63.200 0.178 0.000 0.867 114 S HN 0.553 nan 8.310 nan 0.000 0.449 115 D N 0.554 121.037 120.400 0.138 0.000 2.097 115 D HA -0.075 4.565 4.640 0.000 0.000 0.195 115 D C 2.122 178.546 176.300 0.207 0.000 0.989 115 D CA 1.248 55.337 54.000 0.148 0.000 0.827 115 D CB -0.483 40.383 40.800 0.111 0.000 0.966 115 D HN 0.297 nan 8.370 nan 0.000 0.456 116 V N 1.304 121.345 119.914 0.210 0.000 2.295 116 V HA -0.218 3.902 4.120 0.000 0.000 0.246 116 V C 2.669 179.016 176.094 0.423 0.000 1.049 116 V CA 1.109 63.595 62.300 0.310 0.000 1.024 116 V CB -0.439 31.460 31.823 0.126 0.000 0.648 116 V HN 0.203 nan 8.190 nan 0.000 0.447 117 L N -0.330 121.085 121.223 0.321 0.000 2.265 117 L HA -0.172 4.168 4.340 0.000 0.000 0.215 117 L C 2.204 179.329 176.870 0.426 0.000 1.117 117 L CA 1.349 56.439 54.840 0.418 0.000 0.782 117 L CB -0.491 41.766 42.059 0.329 0.000 0.914 117 L HN 0.418 nan 8.230 nan 0.000 0.441 118 E N -0.401 119.994 120.200 0.324 0.000 2.494 118 E HA 0.037 4.387 4.350 0.000 0.000 0.193 118 E C 1.364 178.075 176.600 0.184 0.000 1.074 118 E CA 0.452 56.993 56.400 0.236 0.000 0.867 118 E CB 0.204 30.013 29.700 0.181 0.000 0.924 118 E HN 0.531 nan 8.360 nan 0.000 0.502 119 G N 2.036 111.000 108.800 0.272 0.000 2.175 119 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 119 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 119 G C 0.280 175.148 174.900 -0.053 0.000 0.982 119 G CA -0.350 44.841 45.100 0.152 0.000 0.641 119 G HN 0.178 nan 8.290 nan 0.000 0.527 120 R N 0.557 121.122 120.500 0.108 0.000 2.593 120 R HA 0.559 4.899 4.340 0.000 0.000 0.282 120 R C -0.221 176.170 176.300 0.150 0.000 1.300 120 R CA -0.195 55.926 56.100 0.035 0.000 1.221 120 R CB -0.086 30.259 30.300 0.075 0.000 1.157 120 R HN 0.631 nan 8.270 nan 0.000 0.555 121 Y N -0.784 119.582 120.300 0.111 0.000 2.670 121 Y HA 0.539 5.089 4.550 0.000 0.000 0.334 121 Y C -1.142 174.832 175.900 0.123 0.000 1.185 121 Y CA -1.703 56.467 58.100 0.117 0.000 1.053 121 Y CB 1.004 39.535 38.460 0.120 0.000 1.298 121 Y HN -0.058 nan 8.280 nan 0.000 0.459 122 I N 2.158 122.957 120.570 0.381 0.000 2.412 122 I HA 0.446 4.616 4.170 0.000 0.000 0.296 122 I C -0.293 176.049 176.117 0.376 0.000 0.987 122 I CA -0.743 60.747 61.300 0.316 0.000 1.180 122 I CB 1.712 39.900 38.000 0.313 0.000 1.340 122 I HN 0.760 nan 8.210 nan 0.000 0.455 123 S N 5.006 120.893 115.700 0.310 0.000 2.541 123 S HA 0.439 4.910 4.470 0.000 0.000 0.283 123 S C 0.055 174.791 174.600 0.226 0.000 1.196 123 S CA -0.650 57.705 58.200 0.257 0.000 1.062 123 S CB 1.552 64.893 63.200 0.235 0.000 1.009 123 S HN 0.556 nan 8.310 nan 0.000 0.502 124 E N 1.747 122.066 120.200 0.199 0.000 3.117 124 E HA 0.119 4.469 4.350 0.000 0.000 0.262 124 E C -1.140 175.535 176.600 0.126 0.000 1.202 124 E CA -0.312 56.194 56.400 0.178 0.000 0.853 124 E CB 0.251 30.125 29.700 0.290 0.000 1.426 124 E HN 0.470 nan 8.360 nan 0.000 0.387 125 K N 2.310 122.777 120.400 0.112 0.000 2.491 125 K HA 0.058 4.378 4.320 0.000 0.000 0.279 125 K C -0.183 176.478 176.600 0.101 0.000 1.026 125 K CA 0.325 56.690 56.287 0.130 0.000 1.070 125 K CB 0.469 32.955 32.500 -0.024 0.000 0.887 125 K HN 0.144 nan 8.250 nan 0.000 0.481 126 R N 3.494 124.073 120.500 0.132 0.000 2.393 126 R HA 0.244 4.584 4.340 0.000 0.000 0.315 126 R C -0.293 176.070 176.300 0.106 0.000 0.952 126 R CA -0.765 55.362 56.100 0.046 0.000 0.842 126 R CB 0.452 30.747 30.300 -0.008 0.000 1.163 126 R HN 0.520 nan 8.270 nan 0.000 0.450 127 F N 1.398 121.367 119.950 0.031 0.000 2.370 127 F HA 0.679 5.206 4.527 0.000 0.000 0.319 127 F C -0.757 175.037 175.800 -0.010 0.000 1.129 127 F CA -1.076 56.935 58.000 0.018 0.000 1.109 127 F CB 0.604 39.591 39.000 -0.021 0.000 1.262 127 F HN 0.221 nan 8.300 nan 0.000 0.534 128 L N 2.049 123.381 121.223 0.181 0.000 2.301 128 L HA 0.580 4.920 4.340 0.000 0.000 0.264 128 L C -0.717 176.236 176.870 0.139 0.000 1.016 128 L CA -0.693 54.167 54.840 0.033 0.000 0.821 128 L CB 1.953 43.996 42.059 -0.026 0.000 1.346 128 L HN 0.663 nan 8.230 nan 0.000 0.429 129 L N 0.966 122.225 121.223 0.060 0.000 2.325 129 L HA 0.551 4.891 4.340 0.000 0.000 0.278 129 L C -0.291 176.589 176.870 0.017 0.000 1.023 129 L CA -0.465 54.418 54.840 0.073 0.000 0.811 129 L CB 1.749 43.853 42.059 0.074 0.000 1.249 129 L HN 0.599 nan 8.230 nan 0.000 0.431 130 E N 2.285 122.489 120.200 0.007 0.000 2.158 130 E HA 0.644 4.994 4.350 0.000 0.000 0.271 130 E C -1.378 175.230 176.600 0.013 0.000 0.911 130 E CA -0.735 55.666 56.400 0.001 0.000 0.767 130 E CB 1.850 31.539 29.700 -0.019 0.000 1.120 130 E HN 0.662 nan 8.360 nan 0.000 0.405 131 A N 4.921 127.752 122.820 0.018 0.000 2.304 131 A HA 0.384 4.704 4.320 0.000 0.000 0.314 131 A C -0.807 176.788 177.584 0.018 0.000 1.187 131 A CA -0.636 51.412 52.037 0.019 0.000 0.810 131 A CB 1.111 20.123 19.000 0.021 0.000 1.183 131 A HN 0.711 nan 8.150 nan 0.000 0.487 132 Q N 1.220 121.030 119.800 0.018 0.000 2.312 132 Q HA 0.544 4.884 4.340 0.000 0.000 0.263 132 Q C -1.051 174.963 176.000 0.024 0.000 0.995 132 Q CA -0.809 55.004 55.803 0.017 0.000 0.853 132 Q CB 2.742 31.487 28.738 0.012 0.000 1.300 132 Q HN 0.516 nan 8.270 nan 0.000 0.448 133 V N 2.379 122.307 119.914 0.023 0.000 2.383 133 V HA 0.319 4.439 4.120 0.000 0.000 0.275 133 V C -0.387 175.723 176.094 0.027 0.000 1.036 133 V CA -0.497 61.823 62.300 0.033 0.000 0.889 133 V CB 0.895 32.731 31.823 0.022 0.000 0.985 133 V HN 0.877 nan 8.190 nan 0.000 0.459 134 C N 4.193 123.512 119.300 0.032 0.000 2.507 134 C HA 0.645 5.105 4.460 0.000 0.000 0.319 134 C C -0.034 174.971 174.990 0.025 0.000 1.208 134 C CA -0.764 58.266 59.018 0.020 0.000 1.619 134 C CB 1.424 29.168 27.740 0.007 0.000 2.230 134 C HN 0.842 nan 8.230 nan 0.000 0.492 135 Q N 2.420 122.231 119.800 0.018 0.000 2.394 135 Q HA 0.397 4.737 4.340 0.000 0.000 0.259 135 Q C 0.493 176.499 176.000 0.010 0.000 1.021 135 Q CA 0.296 56.112 55.803 0.020 0.000 0.805 135 Q CB 0.394 29.144 28.738 0.020 0.000 1.226 135 Q HN 0.766 nan 8.270 nan 0.000 0.476 136 Q N 2.208 122.012 119.800 0.006 0.000 2.095 136 Q HA -0.319 4.021 4.340 0.000 0.000 0.396 136 Q C -0.178 175.815 176.000 -0.011 0.000 0.650 136 Q CA 2.193 57.992 55.803 -0.006 0.000 0.949 136 Q CB -1.297 27.438 28.738 -0.004 0.000 2.635 136 Q HN 0.801 nan 8.270 nan 0.000 0.845 137 D N 1.459 121.854 120.400 -0.008 0.000 2.367 137 D HA 0.073 4.713 4.640 0.000 0.000 0.207 137 D C 0.113 176.410 176.300 -0.004 0.000 1.034 137 D CA 0.167 54.162 54.000 -0.009 0.000 0.861 137 D CB 0.234 41.028 40.800 -0.009 0.000 0.943 137 D HN 0.216 nan 8.370 nan 0.000 0.515 138 R N 1.763 122.263 120.500 -0.000 0.000 2.316 138 R HA 0.141 4.481 4.340 0.000 0.000 0.314 138 R C 0.574 176.877 176.300 0.005 0.000 1.069 138 R CA -0.131 55.970 56.100 0.002 0.000 0.959 138 R CB 0.730 31.032 30.300 0.004 0.000 0.987 138 R HN 0.063 nan 8.270 nan 0.000 0.446 139 Q N 3.083 122.885 119.800 0.005 0.000 2.297 139 Q HA -0.016 4.324 4.340 0.000 0.000 0.267 139 Q C 0.026 176.030 176.000 0.008 0.000 1.006 139 Q CA 0.017 55.825 55.803 0.007 0.000 0.896 139 Q CB 0.774 29.517 28.738 0.007 0.000 1.186 139 Q HN 0.421 nan 8.270 nan 0.000 0.392 140 K N 3.300 123.706 120.400 0.009 0.000 2.262 140 K HA 0.228 4.548 4.320 0.000 0.000 0.200 140 K C 0.239 176.842 176.600 0.006 0.000 1.058 140 K CA 0.781 57.073 56.287 0.008 0.000 0.974 140 K CB 0.542 33.047 32.500 0.009 0.000 0.910 140 K HN 0.536 nan 8.250 nan 0.000 0.484 141 R N -0.629 119.875 120.500 0.007 0.000 2.707 141 R HA 0.561 4.901 4.340 0.000 0.000 0.272 141 R C -1.312 174.994 176.300 0.010 0.000 1.011 141 R CA -0.535 55.569 56.100 0.006 0.000 0.893 141 R CB 2.534 32.834 30.300 0.001 0.000 1.233 141 R HN -0.003 nan 8.270 nan 0.000 0.464 142 I N 0.259 120.836 120.570 0.012 0.000 2.752 142 I HA 0.545 4.715 4.170 0.000 0.000 0.295 142 I C -1.425 174.704 176.117 0.019 0.000 1.219 142 I CA -0.131 61.179 61.300 0.017 0.000 1.030 142 I CB 2.227 40.240 38.000 0.020 0.000 1.259 142 I HN 0.622 nan 8.210 nan 0.000 0.423 143 S N 3.177 118.890 115.700 0.022 0.000 2.671 143 S HA 0.829 5.299 4.470 0.000 0.000 0.277 143 S C -0.964 173.656 174.600 0.032 0.000 1.165 143 S CA -0.079 58.137 58.200 0.026 0.000 0.822 143 S CB 1.960 65.171 63.200 0.018 0.000 1.150 143 S HN 0.797 nan 8.310 nan 0.000 0.479 144 T N -0.536 114.042 114.554 0.040 0.000 2.901 144 T HA 0.900 5.250 4.350 0.000 0.000 0.293 144 T C -0.858 173.861 174.700 0.031 0.000 1.084 144 T CA -0.659 61.466 62.100 0.041 0.000 1.008 144 T CB 1.493 70.407 68.868 0.077 0.000 1.170 144 T HN 1.193 nan 8.240 nan 0.000 0.509 145 A N 1.243 124.076 122.820 0.021 0.000 2.427 145 A HA 0.731 5.051 4.320 0.000 0.000 0.298 145 A C 0.375 177.950 177.584 -0.014 0.000 1.036 145 A CA -0.856 51.184 52.037 0.006 0.000 0.701 145 A CB 1.232 20.235 19.000 0.004 0.000 1.250 145 A HN 1.028 nan 8.150 nan 0.000 0.412 146 I N 1.877 122.434 120.570 -0.021 0.000 3.030 146 I HA -0.021 4.149 4.170 0.000 0.000 0.270 146 I C 1.507 177.566 176.117 -0.096 0.000 1.211 146 I CA 0.981 62.245 61.300 -0.060 0.000 1.479 146 I CB 0.032 38.012 38.000 -0.032 0.000 1.105 146 I HN 0.875 nan 8.210 nan 0.000 0.447 147 N N -0.260 118.405 118.700 -0.059 0.000 2.426 147 N HA 0.013 4.753 4.740 0.000 0.000 0.205 147 N C -0.149 175.336 175.510 -0.042 0.000 1.040 147 N CA 0.389 53.404 53.050 -0.057 0.000 0.990 147 N CB 0.376 38.848 38.487 -0.026 0.000 1.215 147 N HN 0.189 nan 8.380 nan 0.000 0.491 148 E N 0.460 120.654 120.200 -0.009 0.000 2.407 148 E HA 0.251 4.601 4.350 0.000 0.000 0.279 148 E C -1.692 174.924 176.600 0.027 0.000 1.012 148 E CA -0.615 55.797 56.400 0.020 0.000 0.800 148 E CB 1.647 31.384 29.700 0.062 0.000 1.276 148 E HN -0.170 nan 8.360 nan 0.000 0.452 149 V N 0.996 120.934 119.914 0.040 0.000 2.459 149 V HA 0.457 4.577 4.120 0.000 0.000 0.295 149 V C -0.398 175.734 176.094 0.063 0.000 1.029 149 V CA -0.802 61.523 62.300 0.042 0.000 0.874 149 V CB 1.591 33.434 31.823 0.035 0.000 0.985 149 V HN 0.538 nan 8.190 nan 0.000 0.438 150 V N 5.931 125.893 119.914 0.081 0.000 2.444 150 V HA 0.419 4.539 4.120 0.000 0.000 0.294 150 V C -0.345 175.830 176.094 0.135 0.000 1.022 150 V CA -0.621 61.757 62.300 0.130 0.000 0.850 150 V CB 1.645 33.569 31.823 0.167 0.000 0.992 150 V HN 0.708 nan 8.190 nan 0.000 0.426 151 L N 7.102 128.347 121.223 0.036 0.000 2.290 151 L HA 0.663 5.003 4.340 0.000 0.000 0.284 151 L C -0.203 176.668 176.870 0.002 0.000 1.078 151 L CA 0.744 55.536 54.840 -0.079 0.000 0.815 151 L CB 0.239 42.179 42.059 -0.199 0.000 1.162 151 L HN 0.893 nan 8.230 nan 0.000 0.435 152 H N 3.004 122.023 119.070 -0.086 0.000 3.042 152 H HA 0.552 5.108 4.556 0.000 0.000 0.346 152 H C -3.205 172.091 175.328 -0.053 0.000 1.294 152 H CA -2.136 53.889 56.048 -0.039 0.000 1.141 152 H CB 1.256 31.013 29.762 -0.008 0.000 1.872 152 H HN 0.344 nan 8.280 nan 0.000 0.541 153 P HA 0.045 nan 4.420 nan 0.000 0.273 153 P C 1.040 178.388 177.300 0.079 0.000 1.250 153 P CA 0.336 63.452 63.100 0.026 0.000 0.793 153 P CB 0.730 32.489 31.700 0.098 0.000 1.011 154 G N 1.415 110.213 108.800 -0.002 0.000 2.421 154 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 154 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 154 G C -0.045 174.898 174.900 0.072 0.000 1.171 154 G CA 0.794 45.906 45.100 0.021 0.000 0.775 154 G HN 0.556 nan 8.290 nan 0.000 0.543 155 K N 0.642 121.071 120.400 0.048 0.000 2.206 155 K HA 0.574 4.894 4.320 0.000 0.000 0.264 155 K C -0.207 176.543 176.600 0.249 0.000 0.967 155 K CA -0.990 55.353 56.287 0.094 0.000 0.844 155 K CB 2.122 34.624 32.500 0.004 0.000 1.099 155 K HN 0.170 nan 8.250 nan 0.000 0.441 156 V N -0.180 119.874 119.914 0.233 0.000 3.083 156 V HA 0.618 4.738 4.120 0.000 0.000 0.306 156 V C 1.127 177.330 176.094 0.181 0.000 1.077 156 V CA 0.180 62.597 62.300 0.196 0.000 1.073 156 V CB 0.515 32.393 31.823 0.092 0.000 1.081 156 V HN 1.233 nan 8.190 nan 0.000 0.474 157 A N 0.575 123.464 122.820 0.116 0.000 3.721 157 A HA -0.214 4.106 4.320 0.000 0.000 0.270 157 A C 0.613 178.186 177.584 -0.018 0.000 1.036 157 A CA 1.451 53.518 52.037 0.051 0.000 1.102 157 A CB -2.936 16.064 19.000 -0.001 0.000 1.100 157 A HN 1.300 nan 8.150 nan 0.000 0.887 158 H N -0.869 118.259 119.070 0.097 0.000 2.683 158 H HA 0.409 4.965 4.556 0.000 0.000 0.339 158 H C 0.560 175.950 175.328 0.103 0.000 1.081 158 H CA 0.509 56.609 56.048 0.086 0.000 1.432 158 H CB 0.657 30.458 29.762 0.065 0.000 1.462 158 H HN 0.629 nan 8.280 nan 0.000 0.557 159 M N 3.889 123.607 119.600 0.196 0.000 2.233 159 M HA 0.247 4.728 4.480 0.000 0.000 0.350 159 M C -0.192 176.209 176.300 0.167 0.000 1.176 159 M CA -0.072 55.329 55.300 0.168 0.000 1.150 159 M CB 0.235 32.906 32.600 0.118 0.000 1.530 159 M HN 0.578 nan 8.290 nan 0.000 0.459 160 I N 0.339 121.029 120.570 0.200 0.000 2.785 160 I HA 0.619 4.789 4.170 0.000 0.000 0.302 160 I C -1.417 174.865 176.117 0.275 0.000 1.069 160 I CA -0.796 60.636 61.300 0.220 0.000 1.045 160 I CB 2.352 40.484 38.000 0.221 0.000 1.236 160 I HN 0.604 nan 8.210 nan 0.000 0.429 161 E N 4.033 124.391 120.200 0.263 0.000 2.199 161 E HA 0.661 5.011 4.350 0.000 0.000 0.269 161 E C -1.616 175.217 176.600 0.388 0.000 0.899 161 E CA -0.616 55.900 56.400 0.193 0.000 0.772 161 E CB 2.481 32.237 29.700 0.093 0.000 1.155 161 E HN 0.594 nan 8.360 nan 0.000 0.408 162 F N -1.448 118.612 119.950 0.184 0.000 2.654 162 F HA 0.510 5.037 4.527 0.000 0.000 0.308 162 F C -0.833 174.999 175.800 0.053 0.000 1.108 162 F CA -1.190 56.903 58.000 0.154 0.000 0.957 162 F CB 1.241 40.393 39.000 0.253 0.000 1.309 162 F HN 0.166 nan 8.300 nan 0.000 0.446 163 E N 1.636 121.913 120.200 0.128 0.000 2.166 163 E HA 0.589 4.939 4.350 0.000 0.000 0.275 163 E C -1.316 175.288 176.600 0.007 0.000 0.941 163 E CA -1.202 55.249 56.400 0.085 0.000 0.784 163 E CB 2.772 32.616 29.700 0.241 0.000 1.115 163 E HN 0.492 nan 8.360 nan 0.000 0.399 164 V N 3.887 123.584 119.914 -0.360 0.000 2.394 164 V HA 0.251 4.371 4.120 0.000 0.000 0.282 164 V C -0.971 174.757 176.094 -0.611 0.000 1.031 164 V CA -0.643 61.387 62.300 -0.451 0.000 0.881 164 V CB 0.180 31.498 31.823 -0.842 0.000 0.982 164 V HN 0.587 nan 8.190 nan 0.000 0.451 165 Y N 4.712 124.875 120.300 -0.228 0.000 2.335 165 Y HA 0.639 5.189 4.550 0.000 0.000 0.338 165 Y C 0.128 175.949 175.900 -0.131 0.000 0.977 165 Y CA -0.606 57.404 58.100 -0.149 0.000 1.114 165 Y CB 1.732 40.164 38.460 -0.045 0.000 1.182 165 Y HN 0.460 nan 8.280 nan 0.000 0.463 166 I N 3.872 124.438 120.570 -0.007 0.000 2.378 166 I HA 0.198 4.368 4.170 0.000 0.000 0.291 166 I C -0.584 175.553 176.117 0.033 0.000 0.992 166 I CA -0.615 60.687 61.300 0.003 0.000 1.154 166 I CB 1.312 39.299 38.000 -0.021 0.000 1.315 166 I HN 0.704 nan 8.210 nan 0.000 0.448 167 D N 5.798 126.216 120.400 0.030 0.000 2.701 167 D HA -0.192 4.448 4.640 0.000 0.000 0.235 167 D C 0.365 176.694 176.300 0.047 0.000 1.155 167 D CA 0.927 54.942 54.000 0.026 0.000 0.649 167 D CB -0.566 40.243 40.800 0.015 0.000 1.050 167 D HN 0.708 nan 8.370 nan 0.000 0.425 168 E N -3.174 117.069 120.200 0.072 0.000 3.496 168 E HA -0.203 4.147 4.350 0.000 0.000 0.300 168 E C -0.109 176.604 176.600 0.189 0.000 0.877 168 E CA 1.337 57.791 56.400 0.089 0.000 1.050 168 E CB -2.070 27.645 29.700 0.025 0.000 1.532 168 E HN 0.470 nan 8.360 nan 0.000 0.447 169 T N 1.058 115.729 114.554 0.195 0.000 2.779 169 T HA 0.447 4.797 4.350 0.000 0.000 0.280 169 T C -0.043 174.752 174.700 0.159 0.000 0.987 169 T CA -0.632 61.582 62.100 0.191 0.000 0.966 169 T CB 0.668 69.588 68.868 0.086 0.000 0.933 169 T HN 0.126 nan 8.240 nan 0.000 0.442 170 F N 3.287 123.234 119.950 -0.006 0.000 2.602 170 F HA 0.357 4.884 4.527 0.000 0.000 0.385 170 F C 0.940 176.574 175.800 -0.277 0.000 1.063 170 F CA -0.229 57.486 58.000 -0.475 0.000 1.233 170 F CB 0.298 39.040 39.000 -0.431 0.000 1.067 170 F HN 0.676 nan 8.300 nan 0.000 0.564 171 A N 6.347 128.444 122.820 -1.205 0.000 1.983 171 A HA 0.438 4.759 4.320 0.000 0.000 0.207 171 A C -0.342 176.720 177.584 -0.870 0.000 1.412 171 A CA 0.911 52.494 52.037 -0.756 0.000 0.750 171 A CB -0.207 18.521 19.000 -0.454 0.000 1.047 171 A HN 0.956 nan 8.150 nan 0.000 0.504 172 F N -2.375 116.801 119.950 -1.290 0.000 2.807 172 F HA 0.613 5.140 4.527 0.000 0.000 0.316 172 F C -0.561 174.964 175.800 -0.460 0.000 1.162 172 F CA -0.698 56.837 58.000 -0.776 0.000 0.910 172 F CB 0.576 39.377 39.000 -0.331 0.000 1.314 172 F HN 0.187 nan 8.300 nan 0.000 0.454 173 S N 0.426 116.212 115.700 0.144 0.000 2.689 173 S HA 0.843 5.313 4.470 0.000 0.000 0.306 173 S C -1.267 173.334 174.600 0.002 0.000 1.104 173 S CA -0.563 57.658 58.200 0.036 0.000 0.973 173 S CB 2.285 65.561 63.200 0.127 0.000 1.121 173 S HN 1.062 nan 8.310 nan 0.000 0.523 174 Q N -0.274 119.321 119.800 -0.341 0.000 2.386 174 Q HA 0.434 4.774 4.340 0.000 0.000 0.274 174 Q C -1.818 173.948 176.000 -0.390 0.000 1.011 174 Q CA -0.466 55.118 55.803 -0.366 0.000 0.867 174 Q CB 1.831 30.284 28.738 -0.474 0.000 1.409 174 Q HN 0.794 nan 8.270 nan 0.000 0.395 175 R N 1.614 122.050 120.500 -0.106 0.000 2.310 175 R HA 0.639 4.979 4.340 0.000 0.000 0.324 175 R C -0.961 175.412 176.300 0.122 0.000 0.955 175 R CA -0.174 55.931 56.100 0.007 0.000 0.830 175 R CB 1.608 31.908 30.300 -0.000 0.000 1.154 175 R HN 0.796 nan 8.270 nan 0.000 0.458 176 S N 0.188 116.018 115.700 0.216 0.000 2.727 176 S HA 0.222 4.692 4.470 0.000 0.000 0.278 176 S C -0.278 174.492 174.600 0.282 0.000 1.186 176 S CA -0.895 57.471 58.200 0.277 0.000 0.836 176 S CB 1.280 64.676 63.200 0.326 0.000 1.186 176 S HN 0.365 nan 8.310 nan 0.000 0.499 177 D N 0.547 121.101 120.400 0.256 0.000 2.363 177 D HA 0.445 5.085 4.640 0.000 0.000 0.220 177 D C 0.986 177.399 176.300 0.189 0.000 0.994 177 D CA 1.899 56.023 54.000 0.206 0.000 0.890 177 D CB 0.119 41.014 40.800 0.159 0.000 0.906 177 D HN 0.989 nan 8.370 nan 0.000 0.530 178 G N -0.696 108.242 108.800 0.230 0.000 2.320 178 G HA2 0.260 4.220 3.960 0.000 0.000 0.274 178 G HA3 0.260 4.220 3.960 0.000 0.000 0.274 178 G C -2.190 172.788 174.900 0.131 0.000 1.324 178 G CA -0.776 44.417 45.100 0.155 0.000 0.957 178 G HN 0.132 nan 8.290 nan 0.000 0.481 179 L N -0.264 120.964 121.223 0.008 0.000 2.493 179 L HA 0.824 5.164 4.340 0.000 0.000 0.265 179 L C -1.098 175.796 176.870 0.039 0.000 0.954 179 L CA -0.632 54.224 54.840 0.025 0.000 0.844 179 L CB 1.839 43.831 42.059 -0.111 0.000 1.302 179 L HN 0.632 nan 8.230 nan 0.000 0.405 180 I N 5.619 126.227 120.570 0.063 0.000 2.354 180 I HA 0.438 4.608 4.170 0.000 0.000 0.292 180 I C -0.834 175.323 176.117 0.066 0.000 0.989 180 I CA -0.380 60.965 61.300 0.076 0.000 1.188 180 I CB 1.506 39.539 38.000 0.055 0.000 1.342 180 I HN 0.413 nan 8.210 nan 0.000 0.457 181 I N 5.657 126.265 120.570 0.064 0.000 2.354 181 I HA 0.310 4.480 4.170 0.000 0.000 0.286 181 I C 0.083 176.232 176.117 0.055 0.000 1.007 181 I CA 0.123 61.460 61.300 0.063 0.000 1.167 181 I CB 1.617 39.651 38.000 0.058 0.000 1.320 181 I HN 0.455 nan 8.210 nan 0.000 0.458 182 S N 3.952 119.680 115.700 0.047 0.000 2.513 182 S HA 0.740 5.210 4.470 0.000 0.000 0.299 182 S C 0.090 174.687 174.600 -0.005 0.000 1.087 182 S CA -0.522 57.687 58.200 0.015 0.000 1.012 182 S CB 1.006 64.211 63.200 0.008 0.000 1.044 182 S HN 0.706 nan 8.310 nan 0.000 0.485 183 T N 2.413 116.908 114.554 -0.099 0.000 2.754 183 T HA 0.406 4.756 4.350 0.000 0.000 0.286 183 T C -1.968 172.607 174.700 -0.209 0.000 0.997 183 T CA -1.270 60.668 62.100 -0.270 0.000 0.982 183 T CB 0.032 68.559 68.868 -0.568 0.000 1.027 183 T HN 0.369 nan 8.240 nan 0.000 0.529 184 P HA -0.086 nan 4.420 nan 0.000 0.216 184 P C 1.663 178.836 177.300 -0.212 0.000 1.153 184 P CA 1.278 64.273 63.100 -0.175 0.000 0.858 184 P CB -0.313 31.294 31.700 -0.154 0.000 0.789 185 T N -1.063 113.339 114.554 -0.252 0.000 2.684 185 T HA -0.125 4.225 4.350 0.000 0.000 0.267 185 T C 1.974 176.563 174.700 -0.184 0.000 1.036 185 T CA 1.885 63.862 62.100 -0.205 0.000 1.148 185 T CB -1.335 67.427 68.868 -0.176 0.000 0.863 185 T HN 0.209 nan 8.240 nan 0.000 0.436 186 G N 1.115 109.822 108.800 -0.155 0.000 2.598 186 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 186 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 186 G C 1.733 176.580 174.900 -0.088 0.000 1.131 186 G CA 0.975 46.017 45.100 -0.097 0.000 0.785 186 G HN 0.622 nan 8.290 nan 0.000 0.539 187 S N 0.459 116.088 115.700 -0.119 0.000 2.474 187 S HA -0.099 4.371 4.470 0.000 0.000 0.235 187 S C 2.018 176.556 174.600 -0.103 0.000 0.997 187 S CA 1.627 59.776 58.200 -0.085 0.000 0.949 187 S CB -0.438 62.723 63.200 -0.066 0.000 0.766 187 S HN 0.391 nan 8.310 nan 0.000 0.517 188 T N -2.066 112.372 114.554 -0.194 0.000 3.069 188 T HA 0.721 5.071 4.350 0.000 0.000 0.252 188 T C 0.853 175.505 174.700 -0.080 0.000 1.053 188 T CA 0.099 62.071 62.100 -0.213 0.000 0.964 188 T CB 0.290 68.790 68.868 -0.614 0.000 1.005 188 T HN 0.510 nan 8.240 nan 0.000 0.532 189 A N 0.811 123.606 122.820 -0.041 0.000 3.711 189 A HA 0.580 4.900 4.320 0.000 0.000 0.185 189 A C 1.304 178.942 177.584 0.091 0.000 1.697 189 A CA -0.368 51.692 52.037 0.039 0.000 1.787 189 A CB -1.057 17.966 19.000 0.038 0.000 1.545 189 A HN 0.150 nan 8.150 nan 0.000 0.553 190 Y N 0.939 121.223 120.300 -0.026 0.000 2.151 190 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 190 Y C 2.969 178.853 175.900 -0.026 0.000 1.166 190 Y CA 2.052 60.136 58.100 -0.028 0.000 1.163 190 Y CB -0.625 37.813 38.460 -0.037 0.000 0.974 190 Y HN 0.413 nan 8.280 nan 0.000 0.511 191 S N -0.501 115.191 115.700 -0.013 0.000 2.374 191 S HA -0.226 4.244 4.470 0.000 0.000 0.227 191 S C 2.076 176.621 174.600 -0.091 0.000 1.037 191 S CA 1.606 59.755 58.200 -0.085 0.000 1.024 191 S CB -0.745 62.443 63.200 -0.020 0.000 0.861 191 S HN 0.462 nan 8.310 nan 0.000 0.456 192 L N 1.865 123.060 121.223 -0.046 0.000 2.056 192 L HA 0.017 4.357 4.340 0.000 0.000 0.207 192 L C 2.577 179.430 176.870 -0.029 0.000 1.078 192 L CA 2.296 57.126 54.840 -0.017 0.000 0.749 192 L CB -0.916 41.147 42.059 0.006 0.000 0.901 192 L HN 0.531 nan 8.230 nan 0.000 0.433 193 S N -0.795 114.871 115.700 -0.057 0.000 2.447 193 S HA -0.037 4.434 4.470 0.000 0.000 0.233 193 S C 1.791 176.308 174.600 -0.138 0.000 1.006 193 S CA 0.637 58.798 58.200 -0.065 0.000 0.957 193 S CB -0.629 62.553 63.200 -0.030 0.000 0.773 193 S HN 0.414 nan 8.310 nan 0.000 0.507 194 A N 0.342 123.017 122.820 -0.242 0.000 2.307 194 A HA 0.612 4.932 4.320 0.000 0.000 0.218 194 A C 1.559 179.082 177.584 -0.101 0.000 1.228 194 A CA 0.317 52.206 52.037 -0.248 0.000 0.857 194 A CB -0.978 17.770 19.000 -0.419 0.000 0.897 194 A HN 1.528 nan 8.150 nan 0.000 0.495 195 G N -1.636 107.135 108.800 -0.048 0.000 2.141 195 G HA2 -0.017 3.943 3.960 0.000 0.000 0.231 195 G HA3 -0.017 3.943 3.960 0.000 0.000 0.231 195 G C 0.673 175.575 174.900 0.004 0.000 0.984 195 G CA 0.155 45.255 45.100 -0.001 0.000 0.660 195 G HN 1.313 nan 8.290 nan 0.000 0.525 196 G N 0.165 108.959 108.800 -0.011 0.000 2.599 196 G HA2 0.651 4.611 3.960 0.000 0.000 0.264 196 G HA3 0.651 4.611 3.960 0.000 0.000 0.264 196 G C -1.438 173.481 174.900 0.031 0.000 1.200 196 G CA -0.303 44.800 45.100 0.005 0.000 0.896 196 G HN 0.319 nan 8.290 nan 0.000 0.536 197 P HA 0.361 nan 4.420 nan 0.000 0.279 197 P C -0.435 176.906 177.300 0.070 0.000 1.252 197 P CA -0.559 62.581 63.100 0.067 0.000 0.811 197 P CB 1.423 33.161 31.700 0.063 0.000 1.035 198 I N 1.307 121.945 120.570 0.113 0.000 2.416 198 I HA 0.114 4.284 4.170 0.000 0.000 0.288 198 I C 0.151 176.331 176.117 0.106 0.000 1.051 198 I CA -0.355 61.008 61.300 0.105 0.000 1.375 198 I CB 0.132 38.241 38.000 0.182 0.000 1.407 198 I HN 0.066 nan 8.210 nan 0.000 0.516 199 L N 6.028 127.279 121.223 0.046 0.000 2.307 199 L HA 0.374 4.714 4.340 0.000 0.000 0.284 199 L C 0.521 177.374 176.870 -0.028 0.000 1.023 199 L CA -0.425 54.435 54.840 0.034 0.000 0.810 199 L CB 1.590 43.657 42.059 0.014 0.000 1.231 199 L HN 0.640 nan 8.230 nan 0.000 0.423 200 T N 0.699 115.234 114.554 -0.031 0.000 2.930 200 T HA 0.161 4.512 4.350 0.000 0.000 0.306 200 T C -1.834 172.681 174.700 -0.309 0.000 1.045 200 T CA -1.141 60.803 62.100 -0.259 0.000 1.134 200 T CB 0.499 69.291 68.868 -0.127 0.000 0.961 200 T HN 0.434 nan 8.240 nan 0.000 0.545 201 P HA -0.061 nan 4.420 nan 0.000 0.217 201 P C 1.088 178.299 177.300 -0.147 0.000 1.148 201 P CA 0.927 63.837 63.100 -0.317 0.000 0.834 201 P CB 0.079 31.571 31.700 -0.346 0.000 0.783 202 S N -1.793 113.845 115.700 -0.104 0.000 2.554 202 S HA 0.157 4.627 4.470 0.000 0.000 0.226 202 S C 0.457 175.090 174.600 0.054 0.000 0.980 202 S CA -0.479 57.722 58.200 0.002 0.000 0.939 202 S CB -0.470 62.732 63.200 0.004 0.000 0.832 202 S HN -0.002 nan 8.310 nan 0.000 0.486 203 L N 3.171 124.419 121.223 0.043 0.000 2.514 203 L HA 0.080 4.420 4.340 0.000 0.000 0.280 203 L C -0.091 176.871 176.870 0.152 0.000 1.223 203 L CA 0.692 55.576 54.840 0.075 0.000 0.864 203 L CB 0.329 42.425 42.059 0.062 0.000 1.118 203 L HN 0.030 nan 8.230 nan 0.000 0.494 204 D N 5.799 126.242 120.400 0.072 0.000 2.845 204 D HA 0.393 5.033 4.640 0.000 0.000 0.235 204 D C -0.317 175.980 176.300 -0.005 0.000 1.158 204 D CA 0.314 54.308 54.000 -0.010 0.000 0.990 204 D CB 0.178 40.934 40.800 -0.074 0.000 1.094 204 D HN 0.605 nan 8.370 nan 0.000 0.486 205 A N 0.824 123.719 122.820 0.124 0.000 2.587 205 A HA 0.757 5.077 4.320 0.000 0.000 0.293 205 A C -0.879 176.857 177.584 0.255 0.000 1.087 205 A CA -0.628 51.483 52.037 0.123 0.000 0.692 205 A CB 1.601 20.658 19.000 0.095 0.000 1.291 205 A HN 0.240 nan 8.150 nan 0.000 0.407 206 I N 0.682 121.356 120.570 0.174 0.000 2.647 206 I HA 0.480 4.650 4.170 0.000 0.000 0.295 206 I C -0.462 175.720 176.117 0.109 0.000 1.078 206 I CA -0.369 61.042 61.300 0.185 0.000 1.048 206 I CB 2.871 40.971 38.000 0.166 0.000 1.239 206 I HN 0.627 nan 8.210 nan 0.000 0.421 207 T N 6.205 120.813 114.554 0.089 0.000 2.823 207 T HA 0.629 4.979 4.350 0.000 0.000 0.279 207 T C -0.589 174.157 174.700 0.076 0.000 0.998 207 T CA -0.530 61.613 62.100 0.071 0.000 0.994 207 T CB 1.388 70.287 68.868 0.051 0.000 0.960 207 T HN 0.110 nan 8.240 nan 0.000 0.448 208 L N 3.209 124.485 121.223 0.090 0.000 2.280 208 L HA 0.576 4.916 4.340 0.000 0.000 0.287 208 L C -0.517 176.414 176.870 0.103 0.000 1.023 208 L CA -0.520 54.389 54.840 0.116 0.000 0.819 208 L CB 1.532 43.699 42.059 0.179 0.000 1.212 208 L HN 0.405 nan 8.230 nan 0.000 0.420 209 V N 5.346 125.311 119.914 0.084 0.000 2.376 209 V HA 0.475 4.595 4.120 0.000 0.000 0.287 209 V C -2.096 174.039 176.094 0.068 0.000 1.015 209 V CA -1.484 60.846 62.300 0.050 0.000 0.834 209 V CB 1.754 33.577 31.823 0.000 0.000 1.001 209 V HN 0.561 nan 8.190 nan 0.000 0.428 210 P HA 0.311 nan 4.420 nan 0.000 0.274 210 P C -0.801 176.534 177.300 0.059 0.000 1.231 210 P CA -0.475 62.709 63.100 0.140 0.000 0.790 210 P CB 0.983 32.774 31.700 0.152 0.000 0.951 211 M N 2.893 122.530 119.600 0.061 0.000 2.103 211 M HA 0.277 4.757 4.480 0.000 0.000 0.350 211 M C -0.549 175.777 176.300 0.043 0.000 1.100 211 M CA -0.482 54.752 55.300 -0.109 0.000 1.042 211 M CB -0.173 32.347 32.600 -0.133 0.000 1.368 211 M HN 0.151 nan 8.290 nan 0.000 0.404 212 F N 1.770 121.758 119.950 0.063 0.000 2.905 212 F HA -0.144 4.383 4.527 0.000 0.000 0.291 212 F C -2.052 173.800 175.800 0.086 0.000 1.002 212 F CA -0.481 57.555 58.000 0.060 0.000 0.978 212 F CB -2.425 36.610 39.000 0.058 0.000 1.036 212 F HN 0.334 nan 8.300 nan 0.000 0.820 213 P HA 0.030 nan 4.420 nan 0.000 0.271 213 P C 1.152 178.551 177.300 0.164 0.000 1.218 213 P CA 0.049 63.263 63.100 0.191 0.000 0.780 213 P CB 0.717 32.494 31.700 0.127 0.000 0.901 214 H N 1.150 120.263 119.070 0.072 0.000 2.423 214 H HA -0.021 4.535 4.556 0.000 0.000 0.297 214 H C -0.140 175.201 175.328 0.021 0.000 1.075 214 H CA 1.014 57.088 56.048 0.043 0.000 1.342 214 H CB 0.150 29.934 29.762 0.038 0.000 1.395 214 H HN 0.310 nan 8.280 nan 0.000 0.530 215 T N 2.897 117.488 114.554 0.062 0.000 2.738 215 T HA 0.102 4.452 4.350 0.000 0.000 0.293 215 T C 1.668 176.346 174.700 -0.037 0.000 0.913 215 T CA -0.267 61.831 62.100 -0.004 0.000 1.103 215 T CB 0.800 69.675 68.868 0.011 0.000 0.880 215 T HN 0.252 nan 8.240 nan 0.000 0.526 216 L N 2.739 123.921 121.223 -0.068 0.000 2.275 216 L HA -0.062 4.278 4.340 0.000 0.000 0.215 216 L C 2.619 179.463 176.870 -0.044 0.000 1.119 216 L CA 0.820 55.624 54.840 -0.059 0.000 0.790 216 L CB -0.463 41.552 42.059 -0.073 0.000 0.919 216 L HN 0.670 nan 8.230 nan 0.000 0.443 217 S N -0.300 115.371 115.700 -0.048 0.000 2.607 217 S HA 0.173 4.643 4.470 0.000 0.000 0.224 217 S C 1.079 175.636 174.600 -0.072 0.000 0.969 217 S CA -0.019 58.149 58.200 -0.054 0.000 0.927 217 S CB -0.346 62.822 63.200 -0.053 0.000 0.772 217 S HN 0.234 nan 8.310 nan 0.000 0.533 218 A N 2.280 125.057 122.820 -0.071 0.000 2.498 218 A HA 0.579 4.899 4.320 0.000 0.000 0.239 218 A C 0.465 178.006 177.584 -0.072 0.000 1.068 218 A CA -0.165 51.812 52.037 -0.100 0.000 0.766 218 A CB 0.235 19.198 19.000 -0.062 0.000 1.003 218 A HN 0.415 nan 8.150 nan 0.000 0.497 219 R N 1.168 121.610 120.500 -0.097 0.000 2.740 219 R HA 0.477 4.817 4.340 0.000 0.000 0.273 219 R C -3.089 173.181 176.300 -0.051 0.000 0.998 219 R CA -1.966 54.100 56.100 -0.057 0.000 0.900 219 R CB 0.807 31.074 30.300 -0.056 0.000 1.223 219 R HN 0.493 nan 8.270 nan 0.000 0.466 220 P HA 0.085 nan 4.420 nan 0.000 0.265 220 P C -0.732 176.567 177.300 -0.001 0.000 1.187 220 P CA -0.296 62.807 63.100 0.005 0.000 0.766 220 P CB 0.451 32.160 31.700 0.015 0.000 0.820 221 L N 3.999 125.236 121.223 0.024 0.000 2.365 221 L HA 0.536 4.876 4.340 0.000 0.000 0.273 221 L C -1.228 175.674 176.870 0.054 0.000 1.000 221 L CA -0.588 54.270 54.840 0.031 0.000 0.819 221 L CB 2.121 44.212 42.059 0.054 0.000 1.284 221 L HN 0.066 nan 8.230 nan 0.000 0.418 222 V N 6.276 126.217 119.914 0.045 0.000 2.409 222 V HA 0.531 4.651 4.120 0.000 0.000 0.291 222 V C 0.054 176.177 176.094 0.048 0.000 1.020 222 V CA -0.447 61.884 62.300 0.051 0.000 0.848 222 V CB 1.265 33.115 31.823 0.047 0.000 0.990 222 V HN 0.776 nan 8.190 nan 0.000 0.430 223 I N 1.029 121.630 120.570 0.053 0.000 2.957 223 I HA 0.669 4.839 4.170 0.000 0.000 0.310 223 I C 0.027 176.159 176.117 0.025 0.000 1.063 223 I CA -0.862 60.461 61.300 0.038 0.000 1.033 223 I CB 1.860 39.885 38.000 0.041 0.000 1.230 223 I HN 0.426 nan 8.210 nan 0.000 0.447 224 N N 2.040 120.742 118.700 0.003 0.000 2.458 224 N HA -0.017 4.724 4.740 0.000 0.000 0.258 224 N C 1.086 176.560 175.510 -0.059 0.000 1.219 224 N CA 0.739 53.773 53.050 -0.026 0.000 0.902 224 N CB 1.264 39.731 38.487 -0.033 0.000 1.076 224 N HN 0.835 nan 8.380 nan 0.000 0.455 225 S N 0.987 116.611 115.700 -0.127 0.000 2.507 225 S HA -0.137 4.333 4.470 0.000 0.000 0.235 225 S C 1.714 176.155 174.600 -0.264 0.000 0.988 225 S CA 1.012 59.052 58.200 -0.267 0.000 0.944 225 S CB -0.288 62.495 63.200 -0.696 0.000 0.762 225 S HN 0.607 nan 8.310 nan 0.000 0.526 226 S N 0.535 116.126 115.700 -0.182 0.000 2.561 226 S HA 0.175 4.645 4.470 0.000 0.000 0.225 226 S C 0.721 175.271 174.600 -0.083 0.000 0.977 226 S CA -0.217 57.903 58.200 -0.134 0.000 0.926 226 S CB -0.441 62.697 63.200 -0.103 0.000 0.769 226 S HN 0.360 nan 8.310 nan 0.000 0.533 227 S N 2.499 118.160 115.700 -0.065 0.000 2.601 227 S HA 0.484 4.954 4.470 0.000 0.000 0.271 227 S C 0.390 174.974 174.600 -0.027 0.000 1.305 227 S CA -0.328 57.852 58.200 -0.033 0.000 1.022 227 S CB 1.188 64.379 63.200 -0.015 0.000 0.940 227 S HN 0.711 nan 8.310 nan 0.000 0.525 228 T N -0.217 114.329 114.554 -0.014 0.000 2.929 228 T HA 0.734 5.084 4.350 0.000 0.000 0.284 228 T C -0.390 174.313 174.700 0.006 0.000 1.014 228 T CA -0.732 61.364 62.100 -0.007 0.000 1.051 228 T CB 0.341 69.203 68.868 -0.009 0.000 1.028 228 T HN 0.397 nan 8.240 nan 0.000 0.485 229 I N 1.540 122.115 120.570 0.009 0.000 2.436 229 I HA 0.492 4.662 4.170 0.000 0.000 0.289 229 I C 0.133 176.257 176.117 0.011 0.000 1.010 229 I CA -0.883 60.425 61.300 0.013 0.000 1.098 229 I CB 1.978 39.987 38.000 0.016 0.000 1.266 229 I HN 0.587 nan 8.210 nan 0.000 0.434 230 R N 6.965 127.481 120.500 0.028 0.000 2.387 230 R HA 0.714 5.054 4.340 0.000 0.000 0.314 230 R C -1.699 174.611 176.300 0.017 0.000 0.958 230 R CA -0.585 55.515 56.100 0.001 0.000 0.846 230 R CB 1.184 31.454 30.300 -0.050 0.000 1.147 230 R HN 0.616 nan 8.270 nan 0.000 0.447 231 L N 4.842 126.011 121.223 -0.091 0.000 2.313 231 L HA 0.605 4.945 4.340 0.000 0.000 0.283 231 L C 0.101 176.571 176.870 -0.666 0.000 1.013 231 L CA -0.785 53.902 54.840 -0.254 0.000 0.816 231 L CB 1.770 43.709 42.059 -0.200 0.000 1.236 231 L HN 0.548 nan 8.230 nan 0.000 0.419 232 R N 2.387 122.501 120.500 -0.642 0.000 2.803 232 R HA 0.766 5.106 4.340 0.000 0.000 0.276 232 R C -1.473 174.374 176.300 -0.756 0.000 0.978 232 R CA -0.742 54.953 56.100 -0.676 0.000 0.939 232 R CB 2.341 32.544 30.300 -0.162 0.000 1.179 232 R HN 0.280 nan 8.270 nan 0.000 0.472 233 F N -0.694 119.268 119.950 0.021 0.000 2.620 233 F HA 0.335 4.862 4.527 0.000 0.000 0.320 233 F C 0.631 176.340 175.800 -0.150 0.000 1.069 233 F CA -1.072 56.927 58.000 -0.003 0.000 0.953 233 F CB 1.348 40.352 39.000 0.008 0.000 1.322 233 F HN 0.461 nan 8.300 nan 0.000 0.479 234 S N -0.058 115.694 115.700 0.087 0.000 2.579 234 S HA 0.076 4.546 4.470 0.000 0.000 0.275 234 S C 0.549 175.081 174.600 -0.113 0.000 1.345 234 S CA -0.348 57.806 58.200 -0.077 0.000 1.031 234 S CB 0.259 63.476 63.200 0.028 0.000 0.892 234 S HN 0.677 nan 8.310 nan 0.000 0.529 235 H N 1.400 120.521 119.070 0.084 0.000 2.547 235 H HA 0.192 4.748 4.556 0.000 0.000 0.272 235 H C 0.587 175.944 175.328 0.049 0.000 0.989 235 H CA 0.474 56.560 56.048 0.064 0.000 1.214 235 H CB 0.065 29.852 29.762 0.042 0.000 1.389 235 H HN 0.424 nan 8.280 nan 0.000 0.577 240 L N 0.599 121.684 121.223 -0.231 0.000 2.344 240 L HA 0.738 5.078 4.340 0.000 0.000 0.272 240 L C 0.606 177.269 176.870 -0.346 0.000 1.035 240 L CA -0.603 54.031 54.840 -0.344 0.000 0.807 240 L CB 1.463 43.177 42.059 -0.576 0.000 1.237 240 L HN 0.270 nan 8.230 nan 0.000 0.442 241 E N 2.033 121.965 120.200 -0.446 0.000 2.449 241 E HA 0.643 4.994 4.350 0.000 0.000 0.278 241 E C -1.341 174.973 176.600 -0.476 0.000 0.992 241 E CA -0.955 55.192 56.400 -0.421 0.000 0.807 241 E CB 2.651 32.128 29.700 -0.371 0.000 1.350 241 E HN 0.501 nan 8.360 nan 0.000 0.462 242 I N -1.673 118.741 120.570 -0.260 0.000 2.509 242 I HA 0.587 4.757 4.170 0.000 0.000 0.293 242 I C -0.757 175.348 176.117 -0.019 0.000 1.020 242 I CA -0.785 60.435 61.300 -0.133 0.000 1.088 242 I CB 2.183 40.150 38.000 -0.055 0.000 1.267 242 I HN 0.259 nan 8.210 nan 0.000 0.430 243 S N 4.319 120.076 115.700 0.095 0.000 2.449 243 S HA 0.499 4.969 4.470 0.000 0.000 0.310 243 S C -0.633 173.991 174.600 0.039 0.000 1.096 243 S CA -0.529 57.726 58.200 0.093 0.000 1.095 243 S CB 1.163 64.444 63.200 0.135 0.000 1.007 243 S HN 0.711 nan 8.310 nan 0.000 0.474 244 C N 2.990 122.301 119.300 0.018 0.000 2.264 244 C HA 0.402 4.862 4.460 0.000 0.000 0.324 244 C C 0.187 175.174 174.990 -0.004 0.000 1.267 244 C CA -0.827 58.197 59.018 0.010 0.000 1.618 244 C CB -0.456 27.292 27.740 0.014 0.000 2.278 244 C HN 0.961 nan 8.230 nan 0.000 0.499 245 D N 2.170 122.562 120.400 -0.013 0.000 2.701 245 D HA -0.172 4.469 4.640 0.000 0.000 0.235 245 D C 0.925 177.199 176.300 -0.044 0.000 1.155 245 D CA 1.572 55.556 54.000 -0.026 0.000 0.649 245 D CB -1.224 39.568 40.800 -0.014 0.000 1.050 245 D HN 0.901 nan 8.370 nan 0.000 0.425 246 S N -2.404 113.257 115.700 -0.066 0.000 3.358 246 S HA -0.322 4.148 4.470 0.000 0.000 0.309 246 S C 0.722 175.294 174.600 -0.047 0.000 1.247 246 S CA 1.431 59.582 58.200 -0.083 0.000 0.961 246 S CB -0.958 62.172 63.200 -0.117 0.000 1.074 246 S HN 0.650 nan 8.310 nan 0.000 0.625 247 Q N 0.285 120.070 119.800 -0.025 0.000 2.584 247 Q HA 0.340 4.680 4.340 0.000 0.000 0.218 247 Q C 0.857 176.853 176.000 -0.007 0.000 1.079 247 Q CA -0.474 55.321 55.803 -0.013 0.000 1.008 247 Q CB 0.281 29.017 28.738 -0.003 0.000 1.267 247 Q HN 0.284 nan 8.270 nan 0.000 0.586 248 I N 1.534 122.101 120.570 -0.004 0.000 2.826 248 I HA -0.095 4.075 4.170 0.000 0.000 0.295 248 I C 0.441 176.563 176.117 0.008 0.000 1.213 248 I CA 0.390 61.691 61.300 0.001 0.000 1.436 248 I CB -1.063 36.936 38.000 -0.002 0.000 1.348 248 I HN 0.620 nan 8.210 nan 0.000 0.570 249 A N 8.010 130.843 122.820 0.021 0.000 2.498 249 A HA 0.324 4.644 4.320 0.000 0.000 0.239 249 A C 0.138 177.713 177.584 -0.014 0.000 1.068 249 A CA -0.297 51.752 52.037 0.021 0.000 0.766 249 A CB 0.031 19.062 19.000 0.053 0.000 1.003 249 A HN 0.675 nan 8.150 nan 0.000 0.497 250 L N 4.634 125.837 121.223 -0.033 0.000 2.265 250 L HA 0.346 4.687 4.340 0.000 0.000 0.288 250 L C -1.931 174.895 176.870 -0.073 0.000 1.058 250 L CA -1.939 52.877 54.840 -0.040 0.000 0.809 250 L CB 1.205 43.248 42.059 -0.027 0.000 1.179 250 L HN 0.524 nan 8.230 nan 0.000 0.429 251 P HA 0.169 nan 4.420 nan 0.000 0.271 251 P C -0.687 176.562 177.300 -0.087 0.000 1.218 251 P CA 0.008 63.056 63.100 -0.086 0.000 0.780 251 P CB 1.112 32.776 31.700 -0.059 0.000 0.901 252 I N 2.272 122.765 120.570 -0.128 0.000 2.390 252 I HA 0.255 4.425 4.170 0.000 0.000 0.283 252 I C 0.811 176.871 176.117 -0.094 0.000 1.016 252 I CA -0.537 60.695 61.300 -0.114 0.000 1.151 252 I CB 1.123 38.989 38.000 -0.222 0.000 1.293 252 I HN 0.241 nan 8.210 nan 0.000 0.458 253 Q N 3.748 123.526 119.800 -0.037 0.000 2.317 253 Q HA 0.215 4.555 4.340 0.000 0.000 0.229 253 Q C 0.067 176.073 176.000 0.010 0.000 0.984 253 Q CA -0.577 55.214 55.803 -0.020 0.000 0.911 253 Q CB 1.046 29.780 28.738 -0.007 0.000 1.217 253 Q HN 0.508 nan 8.270 nan 0.000 0.501 254 E N -0.231 119.980 120.200 0.017 0.000 2.529 254 E HA -0.042 4.308 4.350 0.000 0.000 0.259 254 E C 0.394 177.041 176.600 0.080 0.000 0.966 254 E CA 0.995 57.426 56.400 0.051 0.000 0.937 254 E CB -0.106 29.622 29.700 0.047 0.000 0.923 254 E HN 0.752 nan 8.360 nan 0.000 0.468 255 G N 3.442 112.317 108.800 0.125 0.000 2.205 255 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 255 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 255 G C -0.019 174.951 174.900 0.117 0.000 0.980 255 G CA 0.503 45.688 45.100 0.142 0.000 0.632 255 G HN 0.613 nan 8.290 nan 0.000 0.533 256 E N 1.280 121.551 120.200 0.118 0.000 2.283 256 E HA 0.517 4.867 4.350 0.000 0.000 0.271 256 E C -0.315 176.400 176.600 0.191 0.000 1.031 256 E CA -0.117 56.351 56.400 0.114 0.000 0.868 256 E CB 0.944 30.693 29.700 0.081 0.000 1.094 256 E HN 0.495 nan 8.360 nan 0.000 0.401 257 D N -0.573 119.905 120.400 0.131 0.000 2.533 257 D HA 0.434 5.074 4.640 0.000 0.000 0.247 257 D C -0.954 175.421 176.300 0.125 0.000 1.056 257 D CA -0.855 53.212 54.000 0.113 0.000 1.054 257 D CB 0.951 41.713 40.800 -0.063 0.000 1.400 257 D HN 0.114 nan 8.370 nan 0.000 0.533 258 V N 0.348 120.322 119.914 0.100 0.000 2.495 258 V HA 0.439 4.559 4.120 0.000 0.000 0.298 258 V C -0.812 175.293 176.094 0.017 0.000 1.031 258 V CA -0.860 61.493 62.300 0.087 0.000 0.871 258 V CB 1.331 33.246 31.823 0.153 0.000 0.988 258 V HN 0.533 nan 8.190 nan 0.000 0.432 259 L N 6.707 127.938 121.223 0.014 0.000 2.313 259 L HA 0.701 5.041 4.340 0.000 0.000 0.283 259 L C -0.707 176.169 176.870 0.009 0.000 1.013 259 L CA -0.048 54.793 54.840 0.001 0.000 0.816 259 L CB 1.245 43.299 42.059 -0.008 0.000 1.236 259 L HN 0.553 nan 8.230 nan 0.000 0.419 260 I N 5.885 126.461 120.570 0.010 0.000 2.465 260 I HA 0.624 4.794 4.170 0.000 0.000 0.291 260 I C -0.377 175.748 176.117 0.012 0.000 1.014 260 I CA -0.594 60.716 61.300 0.017 0.000 1.093 260 I CB 1.524 39.541 38.000 0.027 0.000 1.267 260 I HN 0.685 nan 8.210 nan 0.000 0.431 261 R N 4.430 124.935 120.500 0.009 0.000 2.752 261 R HA 0.551 4.891 4.340 0.000 0.000 0.271 261 R C -1.072 175.225 176.300 -0.005 0.000 1.026 261 R CA -1.119 54.977 56.100 -0.007 0.000 0.901 261 R CB 1.478 31.764 30.300 -0.024 0.000 1.243 261 R HN 0.511 nan 8.270 nan 0.000 0.463 262 R N 1.141 121.615 120.500 -0.043 0.000 2.489 262 R HA 0.152 4.492 4.340 0.000 0.000 0.287 262 R C -0.525 175.723 176.300 -0.087 0.000 1.053 262 R CA -0.213 55.851 56.100 -0.060 0.000 1.036 262 R CB 0.361 30.507 30.300 -0.257 0.000 0.966 262 R HN 0.601 nan 8.270 nan 0.000 0.432 263 C N 3.340 122.571 119.300 -0.116 0.000 2.689 263 C HA 0.000 4.460 4.460 0.000 0.000 0.409 263 C C 1.241 176.068 174.990 -0.271 0.000 1.293 263 C CA -0.361 58.469 59.018 -0.313 0.000 2.136 263 C CB 0.243 27.552 27.740 -0.719 0.000 2.719 263 C HN 0.899 nan 8.230 nan 0.000 0.644 264 D N 0.172 120.433 120.400 -0.230 0.000 2.352 264 D HA 0.094 4.734 4.640 0.000 0.000 0.236 264 D C -0.264 176.080 176.300 0.074 0.000 1.148 264 D CA 0.124 54.097 54.000 -0.046 0.000 0.844 264 D CB -0.371 40.443 40.800 0.023 0.000 0.933 264 D HN 0.736 nan 8.370 nan 0.000 0.507 265 Y N -1.865 118.474 120.300 0.065 0.000 2.597 265 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 265 Y C -0.529 175.442 175.900 0.118 0.000 1.097 265 Y CA -1.508 56.617 58.100 0.041 0.000 1.037 265 Y CB 0.814 39.230 38.460 -0.072 0.000 1.305 265 Y HN 0.053 nan 8.280 nan 0.000 0.463 266 H N 1.297 120.512 119.070 0.242 0.000 2.894 266 H HA 0.571 5.127 4.556 0.000 0.000 0.368 266 H C -1.699 173.735 175.328 0.176 0.000 1.181 266 H CA -1.366 54.789 56.048 0.179 0.000 1.146 266 H CB 2.257 32.102 29.762 0.139 0.000 1.839 266 H HN 0.871 nan 8.280 nan 0.000 0.557 267 L N 2.090 123.433 121.223 0.200 0.000 2.369 267 L HA 0.166 4.507 4.340 0.000 0.000 0.279 267 L C -0.526 176.428 176.870 0.139 0.000 1.108 267 L CA -0.289 54.615 54.840 0.107 0.000 0.852 267 L CB 0.012 42.117 42.059 0.077 0.000 1.169 267 L HN 0.468 nan 8.230 nan 0.000 0.452 268 N N 5.733 124.472 118.700 0.065 0.000 2.605 268 N HA 0.182 4.923 4.740 0.000 0.000 0.258 268 N C -0.674 174.841 175.510 0.009 0.000 1.156 268 N CA -0.196 52.908 53.050 0.091 0.000 1.008 268 N CB 0.248 38.769 38.487 0.056 0.000 1.354 268 N HN 0.468 nan 8.380 nan 0.000 0.509 269 L N 2.961 124.182 121.223 -0.002 0.000 2.312 269 L HA 0.560 4.900 4.340 0.000 0.000 0.281 269 L C -0.074 176.669 176.870 -0.210 0.000 1.070 269 L CA -0.625 54.132 54.840 -0.138 0.000 0.805 269 L CB 0.627 42.605 42.059 -0.134 0.000 1.174 269 L HN 0.410 nan 8.230 nan 0.000 0.434 270 I N 0.740 121.089 120.570 -0.367 0.000 2.740 270 I HA 0.609 4.779 4.170 0.000 0.000 0.303 270 I C -1.015 174.762 176.117 -0.566 0.000 1.044 270 I CA -0.658 60.447 61.300 -0.325 0.000 1.064 270 I CB 2.145 39.962 38.000 -0.305 0.000 1.249 270 I HN 0.493 nan 8.210 nan 0.000 0.433 271 H N 1.706 120.722 119.070 -0.091 0.000 2.895 271 H HA 0.472 5.028 4.556 0.000 0.000 0.373 271 H C -2.690 172.668 175.328 0.050 0.000 1.174 271 H CA -1.698 54.260 56.048 -0.150 0.000 1.144 271 H CB 2.290 31.758 29.762 -0.491 0.000 1.793 271 H HN 0.360 nan 8.280 nan 0.000 0.551 272 P HA -0.027 nan 4.420 nan 0.000 0.269 272 P C 0.990 178.427 177.300 0.228 0.000 1.217 272 P CA -0.349 62.863 63.100 0.188 0.000 0.783 272 P CB 1.222 33.004 31.700 0.136 0.000 0.898 273 K N 1.536 122.044 120.400 0.180 0.000 2.209 273 K HA -0.139 4.181 4.320 0.000 0.000 0.204 273 K C 0.861 177.547 176.600 0.144 0.000 1.048 273 K CA 1.508 57.888 56.287 0.154 0.000 0.940 273 K CB -0.671 31.892 32.500 0.106 0.000 0.729 273 K HN 0.615 nan 8.250 nan 0.000 0.451 274 D N -1.277 119.204 120.400 0.136 0.000 2.325 274 D HA -0.117 4.523 4.640 0.000 0.000 0.225 274 D C 0.288 176.663 176.300 0.125 0.000 1.096 274 D CA -0.562 53.500 54.000 0.104 0.000 0.844 274 D CB -0.882 39.960 40.800 0.071 0.000 0.925 274 D HN 0.053 nan 8.370 nan 0.000 0.513 275 Y N 1.651 121.980 120.300 0.049 0.000 2.620 275 Y HA 0.276 4.827 4.550 0.000 0.000 0.330 275 Y C -0.318 175.582 175.900 0.000 0.000 1.186 275 Y CA -0.364 57.746 58.100 0.017 0.000 1.467 275 Y CB 0.807 39.274 38.460 0.010 0.000 1.262 275 Y HN -0.077 nan 8.280 nan 0.000 0.550 276 S N 6.707 122.061 115.700 -0.577 0.000 2.774 276 S HA 0.133 4.603 4.470 0.000 0.000 0.297 276 S C 0.248 174.377 174.600 -0.785 0.000 1.143 276 S CA -0.759 57.107 58.200 -0.558 0.000 1.090 276 S CB -0.085 62.995 63.200 -0.200 0.000 1.019 276 S HN 0.792 nan 8.310 nan 0.000 0.482 277 Y N 5.946 125.582 120.300 -1.106 0.000 2.151 277 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 277 Y C 0.942 176.560 175.900 -0.470 0.000 1.166 277 Y CA 2.057 59.714 58.100 -0.739 0.000 1.163 277 Y CB -0.358 37.738 38.460 -0.605 0.000 0.974 277 Y HN 0.766 nan 8.280 nan 0.000 0.511 278 F N 0.301 120.047 119.950 -0.341 0.000 2.234 278 F HA -0.112 4.415 4.527 0.000 0.000 0.299 278 F C 2.349 177.973 175.800 -0.293 0.000 1.087 278 F CA 1.572 59.376 58.000 -0.326 0.000 1.340 278 F CB -1.037 37.924 39.000 -0.064 0.000 1.031 278 F HN 0.201 nan 8.300 nan 0.000 0.500 279 N N -0.062 118.567 118.700 -0.117 0.000 2.084 279 N HA -0.173 4.567 4.740 0.000 0.000 0.190 279 N C 1.699 177.074 175.510 -0.225 0.000 1.030 279 N CA 2.211 55.181 53.050 -0.133 0.000 0.849 279 N CB -0.417 38.000 38.487 -0.116 0.000 1.012 279 N HN 0.081 nan 8.380 nan 0.000 0.423 280 T N 0.862 115.226 114.554 -0.316 0.000 2.684 280 T HA -0.163 4.187 4.350 0.000 0.000 0.267 280 T C 1.786 176.197 174.700 -0.482 0.000 1.036 280 T CA 1.325 63.196 62.100 -0.382 0.000 1.148 280 T CB -0.547 68.114 68.868 -0.345 0.000 0.863 280 T HN 0.209 nan 8.240 nan 0.000 0.436 281 L N 1.135 122.052 121.223 -0.512 0.000 1.989 281 L HA -0.086 4.254 4.340 0.000 0.000 0.211 281 L C 2.564 179.103 176.870 -0.552 0.000 1.071 281 L CA 1.855 56.430 54.840 -0.442 0.000 0.749 281 L CB -0.971 40.700 42.059 -0.647 0.000 0.890 281 L HN 0.112 nan 8.230 nan 0.000 0.431 282 S N -1.223 114.228 115.700 -0.416 0.000 2.383 282 S HA -0.186 4.284 4.470 0.000 0.000 0.229 282 S C 1.766 176.237 174.600 -0.215 0.000 1.030 282 S CA 1.688 59.727 58.200 -0.268 0.000 1.002 282 S CB -0.497 62.723 63.200 0.034 0.000 0.829 282 S HN 0.640 nan 8.310 nan 0.000 0.467 283 T N 2.040 116.467 114.554 -0.212 0.000 2.737 283 T HA -0.022 4.328 4.350 0.000 0.000 0.265 283 T C 1.787 176.370 174.700 -0.194 0.000 1.038 283 T CA 0.987 62.986 62.100 -0.168 0.000 1.144 283 T CB -0.156 68.612 68.868 -0.167 0.000 0.866 283 T HN 0.373 nan 8.240 nan 0.000 0.434 284 K N 0.386 120.616 120.400 -0.282 0.000 2.148 284 K HA 0.033 4.353 4.320 0.000 0.000 0.204 284 K C 1.518 178.017 176.600 -0.168 0.000 1.050 284 K CA 0.854 56.993 56.287 -0.247 0.000 0.942 284 K CB -0.113 32.159 32.500 -0.380 0.000 0.724 284 K HN 0.165 nan 8.250 nan 0.000 0.446 285 L N -0.505 120.560 121.223 -0.264 0.000 2.592 285 L HA 0.163 4.503 4.340 0.000 0.000 0.227 285 L C 1.025 177.862 176.870 -0.054 0.000 1.127 285 L CA 0.763 55.463 54.840 -0.234 0.000 0.884 285 L CB -0.049 41.647 42.059 -0.605 0.000 1.065 285 L HN 0.382 nan 8.230 nan 0.000 0.457 286 G N -2.094 106.682 108.800 -0.039 0.000 2.176 286 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 286 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 286 G C -0.141 174.909 174.900 0.249 0.000 1.024 286 G CA -0.203 44.948 45.100 0.085 0.000 0.755 286 G HN 0.123 nan 8.290 nan 0.000 0.507 287 W N 0.648 121.943 121.300 -0.009 0.000 2.170 287 W HA 0.648 5.308 4.660 0.000 0.000 0.336 287 W C 1.054 177.556 176.519 -0.028 0.000 1.283 287 W CA -0.893 56.445 57.345 -0.012 0.000 1.224 287 W CB 0.550 30.009 29.460 -0.002 0.000 1.132 287 W HN 0.218 nan 8.180 nan 0.000 0.571 288 S N 1.669 117.468 115.700 0.164 0.000 2.549 288 S HA 0.094 4.564 4.470 0.000 0.000 0.283 288 S C 0.665 175.293 174.600 0.047 0.000 1.320 288 S CA 0.091 58.325 58.200 0.057 0.000 1.058 288 S CB 0.180 63.373 63.200 -0.012 0.000 0.882 288 S HN 0.450 nan 8.310 nan 0.000 0.498 289 K N 2.576 122.980 120.400 0.008 0.000 2.537 289 K HA 0.154 4.474 4.320 0.000 0.000 0.206 289 K C -0.052 176.513 176.600 -0.058 0.000 1.041 289 K CA -0.259 56.021 56.287 -0.012 0.000 1.090 289 K CB 0.479 32.977 32.500 -0.003 0.000 0.833 289 K HN 0.504 nan 8.250 nan 0.000 0.493 290 K N 1.991 122.334 120.400 -0.095 0.000 2.401 290 K HA 0.168 4.488 4.320 0.000 0.000 0.278 290 K C -0.675 175.782 176.600 -0.239 0.000 1.018 290 K CA -0.006 56.190 56.287 -0.152 0.000 0.981 290 K CB 0.481 32.875 32.500 -0.177 0.000 0.933 290 K HN 0.051 nan 8.250 nan 0.000 0.477 291 L N 4.401 125.496 121.223 -0.212 0.000 2.330 291 L HA 0.436 4.776 4.340 0.000 0.000 0.271 291 L C 0.012 176.727 176.870 -0.258 0.000 1.013 291 L CA -1.227 53.465 54.840 -0.246 0.000 0.816 291 L CB 0.877 42.884 42.059 -0.086 0.000 1.287 291 L HN 0.530 nan 8.230 nan 0.000 0.435 292 F N 0.000 119.947 119.950 -0.005 0.000 2.286 292 F HA 0.000 4.527 4.527 0.000 0.000 0.279 292 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 292 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 292 F HN 0.000 nan 8.300 nan 0.000 0.574