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 1oy5_1_A DATA FIRST_RESID 4 DATA SEQUENCE NPLRFFVLTI FPHIISCYSE YGIVKQAIKK GKVEVYPIDL REFAPKGQVD DATA SEQUENCE DVPYGGLPGM VLKPEPIYEA YDYVVENYGK PFVLITEPWG EKLNQKLVNE DATA SEQUENCE LSKKERIMII CGRYEGVDER VKKIVDMEIS LGDFILSGGE IVALAVIDAV DATA SEQUENCE SRVLPGVLSE PXXXXXXXXX XXXXXYPVYT RPREYRGMKV PEELLSGHHK DATA SEQUENCE LIELWKLWHR IENTVKKRPD LIPKDLTELE KD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.514 175.510 0.007 0.000 1.280 4 N CA 0.000 53.056 53.050 0.010 0.000 0.885 4 N CB 0.000 38.499 38.487 0.020 0.000 1.341 5 P HA 0.181 nan 4.420 nan 0.000 0.332 5 P C -1.626 175.655 177.300 -0.031 0.000 1.944 5 P CA -0.566 62.531 63.100 -0.005 0.000 1.510 5 P CB 1.518 33.227 31.700 0.015 0.000 1.593 6 L N 3.476 124.658 121.223 -0.069 0.000 2.628 6 L HA 0.151 4.496 4.340 0.008 0.000 0.274 6 L C 0.086 176.819 176.870 -0.228 0.000 1.209 6 L CA 1.065 55.806 54.840 -0.165 0.000 0.930 6 L CB -0.131 41.801 42.059 -0.212 0.000 1.183 6 L HN 0.268 nan 8.230 nan 0.000 0.492 7 R N 5.180 125.520 120.500 -0.267 0.000 2.393 7 R HA 0.457 4.802 4.340 0.008 0.000 0.310 7 R C -1.172 174.772 176.300 -0.593 0.000 0.968 7 R CA -0.571 55.342 56.100 -0.312 0.000 0.867 7 R CB 1.087 31.286 30.300 -0.168 0.000 1.124 7 R HN 0.458 nan 8.270 nan 0.000 0.450 8 F N 2.292 121.997 119.950 -0.409 0.000 2.458 8 F HA 0.466 4.998 4.527 0.008 0.000 0.330 8 F C -0.256 175.158 175.800 -0.643 0.000 1.082 8 F CA -0.609 57.182 58.000 -0.348 0.000 0.995 8 F CB 1.140 40.050 39.000 -0.150 0.000 1.170 8 F HN 0.311 nan 8.300 nan 0.000 0.478 9 F N 2.062 122.166 119.950 0.256 0.000 2.499 9 F HA 0.545 5.077 4.527 0.008 0.000 0.333 9 F C -0.775 175.099 175.800 0.125 0.000 1.138 9 F CA -1.105 56.976 58.000 0.135 0.000 0.945 9 F CB 1.594 40.590 39.000 -0.006 0.000 1.181 9 F HN -0.028 nan 8.300 nan 0.000 0.435 10 V N 5.086 125.135 119.914 0.224 0.000 2.313 10 V HA 0.318 4.443 4.120 0.008 0.000 0.278 10 V C -0.330 175.821 176.094 0.096 0.000 1.017 10 V CA -0.667 61.709 62.300 0.126 0.000 0.823 10 V CB 1.053 32.914 31.823 0.063 0.000 1.010 10 V HN 0.427 nan 8.190 nan 0.000 0.443 11 L N 4.849 126.106 121.223 0.057 0.000 2.361 11 L HA 0.645 4.990 4.340 0.008 0.000 0.278 11 L C 0.444 177.308 176.870 -0.010 0.000 1.113 11 L CA 1.127 55.974 54.840 0.011 0.000 0.849 11 L CB 1.036 43.077 42.059 -0.030 0.000 1.155 11 L HN 0.866 nan 8.230 nan 0.000 0.452 12 T N 2.818 117.368 114.554 -0.007 0.000 2.830 12 T HA 0.402 4.757 4.350 0.008 0.000 0.322 12 T C 0.685 175.332 174.700 -0.089 0.000 1.501 12 T CA -0.535 61.538 62.100 -0.046 0.000 1.036 12 T CB 0.658 69.530 68.868 0.008 0.000 1.379 12 T HN 0.462 nan 8.240 nan 0.000 0.493 13 I N -0.207 120.210 120.570 -0.254 0.000 3.793 13 I HA 0.469 4.644 4.170 0.008 0.000 0.315 13 I C -0.610 175.196 176.117 -0.518 0.000 1.275 13 I CA 0.122 61.181 61.300 -0.401 0.000 1.214 13 I CB -0.095 37.577 38.000 -0.548 0.000 1.018 13 I HN 0.275 nan 8.210 nan 0.000 0.439 14 F N 2.401 122.356 119.950 0.009 0.000 2.471 14 F HA 0.471 5.003 4.527 0.008 0.000 0.318 14 F C -1.746 174.091 175.800 0.061 0.000 1.308 14 F CA -2.885 55.121 58.000 0.010 0.000 1.162 14 F CB 0.035 39.032 39.000 -0.005 0.000 1.383 14 F HN -0.146 nan 8.300 nan 0.000 0.552 15 P HA -0.225 nan 4.420 nan 0.000 0.216 15 P C 1.542 179.030 177.300 0.313 0.000 1.157 15 P CA 1.958 65.209 63.100 0.251 0.000 0.880 15 P CB -0.019 31.861 31.700 0.301 0.000 0.791 16 H N -1.191 117.953 119.070 0.123 0.000 2.457 16 H HA -0.062 4.499 4.556 0.008 0.000 0.297 16 H C 2.126 177.508 175.328 0.089 0.000 1.092 16 H CA 0.453 56.558 56.048 0.095 0.000 1.309 16 H CB -0.455 29.359 29.762 0.085 0.000 1.382 16 H HN 0.145 nan 8.280 nan 0.000 0.535 17 I N 0.765 121.468 120.570 0.221 0.000 2.226 17 I HA -0.269 3.906 4.170 0.008 0.000 0.245 17 I C 2.090 178.286 176.117 0.131 0.000 1.100 17 I CA 0.822 62.206 61.300 0.139 0.000 1.374 17 I CB -0.050 38.010 38.000 0.099 0.000 1.057 17 I HN 0.256 nan 8.210 nan 0.000 0.413 18 I N 0.260 120.902 120.570 0.119 0.000 2.286 18 I HA -0.207 3.968 4.170 0.008 0.000 0.245 18 I C 2.839 179.009 176.117 0.088 0.000 1.104 18 I CA 1.730 63.081 61.300 0.084 0.000 1.397 18 I CB -1.595 36.440 38.000 0.058 0.000 1.072 18 I HN 0.318 nan 8.210 nan 0.000 0.417 19 S N 0.356 116.097 115.700 0.069 0.000 2.383 19 S HA -0.202 4.273 4.470 0.008 0.000 0.227 19 S C 2.325 176.942 174.600 0.028 0.000 1.026 19 S CA 1.247 59.453 58.200 0.010 0.000 0.981 19 S CB -1.089 62.076 63.200 -0.060 0.000 0.818 19 S HN 0.525 nan 8.310 nan 0.000 0.472 20 C N 0.392 119.741 119.300 0.083 0.000 2.432 20 C HA 0.099 4.564 4.460 0.008 0.000 0.280 20 C C 2.302 177.415 174.990 0.206 0.000 1.353 20 C CA 0.735 59.831 59.018 0.130 0.000 1.766 20 C CB -1.847 25.981 27.740 0.147 0.000 1.924 20 C HN 0.730 nan 8.230 nan 0.000 0.509 21 Y N 0.982 121.329 120.300 0.078 0.000 2.420 21 Y HA 0.086 4.641 4.550 0.008 0.000 0.292 21 Y C 2.415 178.354 175.900 0.065 0.000 1.119 21 Y CA 1.682 59.835 58.100 0.089 0.000 1.229 21 Y CB -0.102 38.371 38.460 0.021 0.000 1.026 21 Y HN 0.266 nan 8.280 nan 0.000 0.554 22 S N 0.049 115.809 115.700 0.099 0.000 2.607 22 S HA -0.069 4.406 4.470 0.008 0.000 0.224 22 S C 1.264 175.778 174.600 -0.145 0.000 0.969 22 S CA 0.647 58.840 58.200 -0.012 0.000 0.927 22 S CB -0.206 62.980 63.200 -0.022 0.000 0.772 22 S HN 0.524 nan 8.310 nan 0.000 0.533 23 E N -0.357 119.688 120.200 -0.258 0.000 2.479 23 E HA 0.142 4.497 4.350 0.008 0.000 0.193 23 E C -0.788 175.291 176.600 -0.868 0.000 1.049 23 E CA 0.228 56.283 56.400 -0.575 0.000 0.870 23 E CB 0.417 29.672 29.700 -0.743 0.000 0.944 23 E HN 0.503 nan 8.360 nan 0.000 0.492 24 Y N -1.058 119.129 120.300 -0.188 0.000 2.638 24 Y HA 0.498 5.053 4.550 0.009 0.000 0.339 24 Y C 0.969 176.732 175.900 -0.228 0.000 1.084 24 Y CA -0.656 57.324 58.100 -0.200 0.000 1.068 24 Y CB 1.018 39.341 38.460 -0.228 0.000 1.294 24 Y HN 0.012 nan 8.280 nan 0.000 0.480 25 G N 0.828 109.633 108.800 0.008 0.000 2.575 25 G HA2 -0.284 3.681 3.960 0.008 0.000 0.267 25 G HA3 -0.284 3.681 3.960 0.008 0.000 0.267 25 G C 0.414 175.289 174.900 -0.041 0.000 1.264 25 G CA 0.223 45.296 45.100 -0.045 0.000 0.935 25 G HN 0.576 nan 8.290 nan 0.000 0.568 26 I N 0.540 121.095 120.570 -0.025 0.000 2.493 26 I HA -0.068 4.107 4.170 0.008 0.000 0.254 26 I C 3.051 179.169 176.117 0.003 0.000 1.160 26 I CA 1.312 62.610 61.300 -0.003 0.000 1.445 26 I CB -1.589 36.421 38.000 0.016 0.000 1.086 26 I HN 0.299 nan 8.210 nan 0.000 0.433 27 V N 1.197 121.113 119.914 0.003 0.000 2.427 27 V HA -0.225 3.900 4.120 0.008 0.000 0.248 27 V C 2.632 178.712 176.094 -0.023 0.000 1.051 27 V CA 1.636 63.947 62.300 0.019 0.000 1.048 27 V CB -0.624 31.243 31.823 0.073 0.000 0.666 27 V HN 0.416 nan 8.190 nan 0.000 0.456 28 K N -0.056 120.307 120.400 -0.061 0.000 2.097 28 K HA -0.244 4.081 4.320 0.008 0.000 0.205 28 K C 2.249 178.813 176.600 -0.060 0.000 1.050 28 K CA 1.830 58.065 56.287 -0.087 0.000 0.938 28 K CB -0.070 32.347 32.500 -0.137 0.000 0.718 28 K HN 0.528 nan 8.250 nan 0.000 0.442 29 Q N 0.145 119.920 119.800 -0.042 0.000 2.020 29 Q HA -0.167 4.178 4.340 0.008 0.000 0.202 29 Q C 1.938 177.927 176.000 -0.018 0.000 0.982 29 Q CA 1.800 57.587 55.803 -0.028 0.000 0.838 29 Q CB -0.233 28.494 28.738 -0.018 0.000 0.899 29 Q HN 0.419 nan 8.270 nan 0.000 0.423 30 A N 0.597 123.413 122.820 -0.007 0.000 1.917 30 A HA -0.210 4.115 4.320 0.008 0.000 0.219 30 A C 2.007 179.586 177.584 -0.007 0.000 1.182 30 A CA 1.607 53.647 52.037 0.004 0.000 0.633 30 A CB -0.744 18.273 19.000 0.028 0.000 0.819 30 A HN 0.517 nan 8.150 nan 0.000 0.448 31 I N -1.032 119.525 120.570 -0.022 0.000 2.202 31 I HA -0.212 3.963 4.170 0.008 0.000 0.242 31 I C 2.571 178.663 176.117 -0.041 0.000 1.091 31 I CA 1.182 62.458 61.300 -0.040 0.000 1.368 31 I CB -0.206 37.756 38.000 -0.065 0.000 1.058 31 I HN 0.188 nan 8.210 nan 0.000 0.410 32 K N 1.371 121.745 120.400 -0.042 0.000 2.044 32 K HA -0.205 4.120 4.320 0.008 0.000 0.210 32 K C 1.883 178.468 176.600 -0.025 0.000 1.049 32 K CA 1.660 57.924 56.287 -0.038 0.000 0.927 32 K CB -0.184 32.292 32.500 -0.040 0.000 0.713 32 K HN 0.320 nan 8.250 nan 0.000 0.443 33 K N -0.921 119.468 120.400 -0.018 0.000 2.525 33 K HA 0.009 4.334 4.320 0.008 0.000 0.192 33 K C 0.866 177.461 176.600 -0.008 0.000 1.029 33 K CA 0.554 56.834 56.287 -0.011 0.000 1.029 33 K CB 0.199 32.694 32.500 -0.007 0.000 0.814 33 K HN 0.404 nan 8.250 nan 0.000 0.503 34 G N 1.756 110.549 108.800 -0.011 0.000 2.136 34 G HA2 -0.252 3.713 3.960 0.008 0.000 0.242 34 G HA3 -0.252 3.713 3.960 0.008 0.000 0.242 34 G C 0.733 175.632 174.900 -0.003 0.000 0.989 34 G CA 0.267 45.364 45.100 -0.006 0.000 0.682 34 G HN 0.123 nan 8.290 nan 0.000 0.522 35 K N -0.589 119.810 120.400 -0.002 0.000 2.323 35 K HA 0.398 4.723 4.320 0.008 0.000 0.197 35 K C 1.218 177.820 176.600 0.003 0.000 1.043 35 K CA 1.329 57.618 56.287 0.002 0.000 0.997 35 K CB 0.261 32.765 32.500 0.008 0.000 0.807 35 K HN 1.320 nan 8.250 nan 0.000 0.497 36 V N -2.278 117.640 119.914 0.006 0.000 3.147 36 V HA 0.572 4.697 4.120 0.008 0.000 0.306 36 V C -1.457 174.628 176.094 -0.016 0.000 1.209 36 V CA -1.036 61.273 62.300 0.015 0.000 1.023 36 V CB 2.842 34.721 31.823 0.094 0.000 1.059 36 V HN 0.051 nan 8.190 nan 0.000 0.435 37 E N 0.904 121.082 120.200 -0.037 0.000 2.314 37 E HA 0.743 5.098 4.350 0.008 0.000 0.272 37 E C -1.783 174.721 176.600 -0.160 0.000 0.884 37 E CA -0.830 55.474 56.400 -0.161 0.000 0.753 37 E CB 2.874 32.460 29.700 -0.191 0.000 1.213 37 E HN 0.646 nan 8.360 nan 0.000 0.432 38 V N 3.315 123.058 119.914 -0.285 0.000 2.409 38 V HA 0.279 4.404 4.120 0.008 0.000 0.290 38 V C -1.473 174.440 176.094 -0.301 0.000 1.017 38 V CA -0.726 61.480 62.300 -0.156 0.000 0.841 38 V CB 0.538 32.316 31.823 -0.075 0.000 1.003 38 V HN 0.612 nan 8.190 nan 0.000 0.426 39 Y N 6.542 126.757 120.300 -0.142 0.000 2.491 39 Y HA 0.428 4.983 4.550 0.008 0.000 0.334 39 Y C -2.137 173.794 175.900 0.052 0.000 0.969 39 Y CA -2.943 55.130 58.100 -0.044 0.000 1.241 39 Y CB 1.461 39.881 38.460 -0.066 0.000 1.105 39 Y HN 0.446 nan 8.280 nan 0.000 0.503 40 P HA 0.098 nan 4.420 nan 0.000 0.271 40 P C -0.486 176.943 177.300 0.215 0.000 1.226 40 P CA 0.233 63.432 63.100 0.166 0.000 0.765 40 P CB 1.077 32.854 31.700 0.129 0.000 0.835 41 I N 2.842 123.527 120.570 0.191 0.000 2.382 41 I HA 0.195 4.370 4.170 0.008 0.000 0.285 41 I C 0.407 176.620 176.117 0.160 0.000 1.007 41 I CA -0.654 60.763 61.300 0.195 0.000 1.142 41 I CB 1.190 39.266 38.000 0.127 0.000 1.289 41 I HN 0.226 nan 8.210 nan 0.000 0.453 42 D N 6.336 126.853 120.400 0.196 0.000 2.346 42 D HA 0.098 4.743 4.640 0.008 0.000 0.260 42 D C 1.242 177.659 176.300 0.195 0.000 1.252 42 D CA 0.117 54.208 54.000 0.151 0.000 0.895 42 D CB 1.112 41.989 40.800 0.127 0.000 1.097 42 D HN 0.462 nan 8.370 nan 0.000 0.489 43 L N 3.849 125.135 121.223 0.104 0.000 2.079 43 L HA -0.216 4.129 4.340 0.008 0.000 0.210 43 L C 2.396 179.344 176.870 0.130 0.000 1.081 43 L CA 1.164 56.069 54.840 0.109 0.000 0.752 43 L CB -0.015 42.055 42.059 0.018 0.000 0.896 43 L HN 0.395 nan 8.230 nan 0.000 0.433 44 R N -0.343 120.194 120.500 0.062 0.000 2.127 44 R HA -0.152 4.193 4.340 0.008 0.000 0.238 44 R C 1.879 178.189 176.300 0.017 0.000 1.134 44 R CA 1.158 57.276 56.100 0.031 0.000 0.975 44 R CB -0.228 30.071 30.300 -0.003 0.000 0.865 44 R HN 0.400 nan 8.270 nan 0.000 0.447 45 E N -0.258 119.944 120.200 0.002 0.000 2.478 45 E HA -0.101 4.254 4.350 0.008 0.000 0.198 45 E C 0.626 177.008 176.600 -0.363 0.000 1.046 45 E CA 0.809 57.100 56.400 -0.181 0.000 0.870 45 E CB 0.157 29.689 29.700 -0.279 0.000 0.818 45 E HN 0.385 nan 8.360 nan 0.000 0.527 46 F N 0.275 120.199 119.950 -0.044 0.000 2.661 46 F HA 0.298 4.830 4.527 0.009 0.000 0.306 46 F C 0.799 176.596 175.800 -0.006 0.000 1.094 46 F CA -0.464 57.516 58.000 -0.034 0.000 1.254 46 F CB 0.663 39.640 39.000 -0.038 0.000 1.040 46 F HN -0.210 nan 8.300 nan 0.000 0.562 47 A N 1.304 124.193 122.820 0.115 0.000 2.350 47 A HA 0.364 4.689 4.320 0.008 0.000 0.293 47 A C -1.597 176.016 177.584 0.048 0.000 1.231 47 A CA -1.192 50.894 52.037 0.081 0.000 0.883 47 A CB -0.079 18.951 19.000 0.049 0.000 1.133 47 A HN 0.063 nan 8.150 nan 0.000 0.533 48 P HA -0.215 nan 4.420 nan 0.000 0.203 48 P C 0.179 177.492 177.300 0.021 0.000 1.002 48 P CA 1.406 64.531 63.100 0.041 0.000 0.964 48 P CB 0.014 31.745 31.700 0.051 0.000 0.727 49 K N 0.323 120.735 120.400 0.021 0.000 3.245 49 K HA 0.263 4.588 4.320 0.008 0.000 0.285 49 K C 1.086 177.690 176.600 0.007 0.000 1.156 49 K CA 0.513 56.806 56.287 0.011 0.000 1.162 49 K CB -1.356 31.151 32.500 0.011 0.000 1.365 49 K HN 0.308 nan 8.250 nan 0.000 0.316 50 G N 1.421 110.224 108.800 0.005 0.000 2.360 50 G HA2 -0.361 3.604 3.960 0.008 0.000 0.302 50 G HA3 -0.361 3.604 3.960 0.008 0.000 0.302 50 G C 0.000 174.902 174.900 0.003 0.000 0.985 50 G CA 0.605 45.706 45.100 0.002 0.000 0.767 50 G HN 0.596 nan 8.290 nan 0.000 0.513 51 Q N -0.652 119.153 119.800 0.008 0.000 2.372 51 Q HA 0.510 4.855 4.340 0.008 0.000 0.259 51 Q C 1.385 177.391 176.000 0.011 0.000 0.993 51 Q CA -0.114 55.690 55.803 0.002 0.000 0.854 51 Q CB 1.525 30.262 28.738 -0.002 0.000 1.231 51 Q HN 0.485 nan 8.270 nan 0.000 0.462 52 V N 0.514 120.434 119.914 0.009 0.000 2.725 52 V HA 0.078 4.203 4.120 0.008 0.000 0.247 52 V C 0.335 176.445 176.094 0.026 0.000 1.058 52 V CA 0.890 63.204 62.300 0.024 0.000 1.080 52 V CB 0.043 31.881 31.823 0.025 0.000 0.713 52 V HN 0.724 nan 8.190 nan 0.000 0.465 53 D N -1.090 119.307 120.400 -0.004 0.000 2.423 53 D HA 0.609 5.254 4.640 0.008 0.000 0.235 53 D C -1.192 175.062 176.300 -0.078 0.000 1.011 53 D CA -0.296 53.684 54.000 -0.033 0.000 0.963 53 D CB 2.620 43.352 40.800 -0.112 0.000 1.349 53 D HN 0.204 nan 8.370 nan 0.000 0.508 54 D N -0.960 119.382 120.400 -0.095 0.000 2.692 54 D HA 0.248 4.893 4.640 0.008 0.000 0.290 54 D C -1.138 175.079 176.300 -0.138 0.000 1.281 54 D CA -0.542 53.391 54.000 -0.112 0.000 0.804 54 D CB 2.246 42.990 40.800 -0.092 0.000 1.331 54 D HN 0.147 nan 8.370 nan 0.000 0.432 55 V N 2.955 122.771 119.914 -0.162 0.000 2.555 55 V HA 0.302 4.427 4.120 0.008 0.000 0.286 55 V C -1.523 174.418 176.094 -0.255 0.000 1.044 55 V CA -0.727 61.467 62.300 -0.177 0.000 1.026 55 V CB 0.713 32.437 31.823 -0.166 0.000 0.981 55 V HN 0.418 nan 8.190 nan 0.000 0.480 56 P HA 0.267 nan 4.420 nan 0.000 0.274 56 P C -0.969 176.187 177.300 -0.239 0.000 1.256 56 P CA -0.321 62.672 63.100 -0.179 0.000 0.795 56 P CB 0.736 32.412 31.700 -0.040 0.000 1.038 57 Y N -1.672 118.632 120.300 0.006 0.000 2.408 57 Y HA 0.429 4.984 4.550 0.008 0.000 0.324 57 Y C 1.972 177.872 175.900 0.000 0.000 1.302 57 Y CA 0.608 58.709 58.100 0.002 0.000 1.384 57 Y CB 0.308 38.769 38.460 0.003 0.000 1.367 57 Y HN 0.701 nan 8.280 nan 0.000 0.525 58 G N -0.142 108.780 108.800 0.202 0.000 2.168 58 G HA2 -0.093 3.872 3.960 0.008 0.000 0.257 58 G HA3 -0.093 3.872 3.960 0.008 0.000 0.257 58 G C 0.544 175.479 174.900 0.058 0.000 0.997 58 G CA 0.492 45.651 45.100 0.099 0.000 0.708 58 G HN 1.718 nan 8.290 nan 0.000 0.520 59 G N -1.285 107.545 108.800 0.051 0.000 2.402 59 G HA2 0.138 4.103 3.960 0.008 0.000 0.206 59 G HA3 0.138 4.103 3.960 0.008 0.000 0.206 59 G C -0.283 174.622 174.900 0.009 0.000 0.637 59 G CA 0.408 45.519 45.100 0.018 0.000 0.974 59 G HN 1.244 nan 8.290 nan 0.000 0.308 60 L N 4.365 125.586 121.223 -0.003 0.000 2.371 60 L HA 0.604 4.949 4.340 0.008 0.000 0.262 60 L C -1.657 175.208 176.870 -0.009 0.000 1.006 60 L CA -2.014 52.824 54.840 -0.003 0.000 0.818 60 L CB 1.806 43.867 42.059 0.003 0.000 1.354 60 L HN 0.417 nan 8.230 nan 0.000 0.415 61 P HA 0.306 nan 4.420 nan 0.000 0.241 61 P C 0.067 177.368 177.300 0.002 0.000 1.760 61 P CA 0.297 63.396 63.100 -0.003 0.000 1.081 61 P CB 0.393 32.095 31.700 0.004 0.000 1.975 62 G N 1.472 110.263 108.800 -0.015 0.000 2.513 62 G HA2 0.374 4.339 3.960 0.008 0.000 0.182 62 G HA3 0.374 4.339 3.960 0.008 0.000 0.182 62 G C -1.432 173.427 174.900 -0.068 0.000 1.190 62 G CA -0.458 44.629 45.100 -0.022 0.000 0.987 62 G HN 0.479 nan 8.290 nan 0.000 0.479 63 M N -0.661 118.891 119.600 -0.080 0.000 2.531 63 M HA 0.854 5.339 4.480 0.008 0.000 0.286 63 M C -1.627 174.671 176.300 -0.004 0.000 1.232 63 M CA -1.032 54.185 55.300 -0.139 0.000 0.877 63 M CB 2.125 34.514 32.600 -0.352 0.000 1.726 63 M HN 1.140 nan 8.290 nan 0.000 0.463 64 V N 2.799 122.718 119.914 0.009 0.000 2.864 64 V HA 0.597 4.722 4.120 0.008 0.000 0.314 64 V C -0.715 175.439 176.094 0.100 0.000 1.073 64 V CA -0.969 61.391 62.300 0.100 0.000 0.956 64 V CB 2.421 34.285 31.823 0.068 0.000 1.023 64 V HN 0.934 nan 8.190 nan 0.000 0.435 65 L N 5.414 126.719 121.223 0.137 0.000 2.416 65 L HA 0.370 4.715 4.340 0.008 0.000 0.272 65 L C 0.507 177.416 176.870 0.066 0.000 1.161 65 L CA -0.145 54.757 54.840 0.103 0.000 0.845 65 L CB 0.631 42.734 42.059 0.073 0.000 1.119 65 L HN 0.650 nan 8.230 nan 0.000 0.464 66 K N 3.955 124.388 120.400 0.055 0.000 2.168 66 K HA 0.171 4.496 4.320 0.008 0.000 0.258 66 K C -1.631 175.016 176.600 0.079 0.000 1.010 66 K CA -1.445 54.877 56.287 0.059 0.000 0.929 66 K CB 0.632 33.161 32.500 0.048 0.000 0.998 66 K HN 0.289 nan 8.250 nan 0.000 0.479 67 P HA -0.092 nan 4.420 nan 0.000 0.217 67 P C 0.358 177.796 177.300 0.230 0.000 1.154 67 P CA 1.084 64.296 63.100 0.187 0.000 0.841 67 P CB 0.285 32.105 31.700 0.200 0.000 0.788 68 E N 0.121 120.413 120.200 0.153 0.000 2.033 68 E HA -0.181 4.174 4.350 0.008 0.000 0.199 68 E C -0.540 176.161 176.600 0.169 0.000 1.011 68 E CA 2.149 58.638 56.400 0.149 0.000 0.815 68 E CB -2.292 27.465 29.700 0.095 0.000 0.755 68 E HN 0.390 nan 8.360 nan 0.000 0.451 69 P HA -0.107 nan 4.420 nan 0.000 0.217 69 P C 1.135 178.481 177.300 0.077 0.000 1.150 69 P CA 1.098 64.278 63.100 0.134 0.000 0.832 69 P CB 0.047 31.812 31.700 0.108 0.000 0.787 70 I N -2.598 117.995 120.570 0.038 0.000 2.252 70 I HA -0.259 3.916 4.170 0.008 0.000 0.245 70 I C 2.244 178.323 176.117 -0.064 0.000 1.102 70 I CA 1.508 62.774 61.300 -0.057 0.000 1.385 70 I CB -0.589 37.348 38.000 -0.106 0.000 1.064 70 I HN -0.092 nan 8.210 nan 0.000 0.414 71 Y N 0.968 121.271 120.300 0.005 0.000 2.200 71 Y HA -0.246 4.309 4.550 0.009 0.000 0.290 71 Y C 2.599 178.555 175.900 0.095 0.000 1.137 71 Y CA 1.502 59.628 58.100 0.043 0.000 1.163 71 Y CB -0.223 38.252 38.460 0.025 0.000 0.988 71 Y HN 0.074 nan 8.280 nan 0.000 0.518 72 E N -0.040 120.298 120.200 0.231 0.000 2.058 72 E HA -0.212 4.143 4.350 0.008 0.000 0.194 72 E C 2.339 178.942 176.600 0.006 0.000 0.997 72 E CA 1.408 57.928 56.400 0.200 0.000 0.801 72 E CB -0.517 29.349 29.700 0.277 0.000 0.746 72 E HN 0.382 nan 8.360 nan 0.000 0.450 73 A N -0.370 122.267 122.820 -0.305 0.000 1.902 73 A HA -0.222 4.103 4.320 0.008 0.000 0.217 73 A C 2.238 179.649 177.584 -0.288 0.000 1.181 73 A CA 1.728 53.275 52.037 -0.817 0.000 0.623 73 A CB -1.069 17.493 19.000 -0.731 0.000 0.818 73 A HN 0.508 nan 8.150 nan 0.000 0.443 74 Y N 1.135 121.299 120.300 -0.227 0.000 2.097 74 Y HA -0.300 4.254 4.550 0.008 0.000 0.282 74 Y C 2.037 177.886 175.900 -0.085 0.000 1.152 74 Y CA 2.237 60.240 58.100 -0.163 0.000 1.136 74 Y CB -0.250 38.100 38.460 -0.183 0.000 0.975 74 Y HN 0.356 nan 8.280 nan 0.000 0.498 75 D N -0.560 119.857 120.400 0.029 0.000 2.116 75 D HA -0.286 4.359 4.640 0.008 0.000 0.193 75 D C 1.936 178.210 176.300 -0.043 0.000 0.998 75 D CA 2.023 56.016 54.000 -0.012 0.000 0.836 75 D CB -1.033 39.846 40.800 0.132 0.000 0.951 75 D HN 0.589 nan 8.370 nan 0.000 0.449 76 Y N 1.551 121.797 120.300 -0.089 0.000 2.128 76 Y HA -0.270 4.285 4.550 0.008 0.000 0.284 76 Y C 2.200 178.029 175.900 -0.118 0.000 1.154 76 Y CA 1.428 59.511 58.100 -0.028 0.000 1.149 76 Y CB -0.398 38.136 38.460 0.123 0.000 0.976 76 Y HN -0.164 nan 8.280 nan 0.000 0.505 77 V N -0.589 119.227 119.914 -0.164 0.000 2.287 77 V HA -0.330 3.795 4.120 0.008 0.000 0.248 77 V C 2.402 178.250 176.094 -0.411 0.000 1.053 77 V CA 1.785 63.845 62.300 -0.400 0.000 1.027 77 V CB -1.013 30.447 31.823 -0.606 0.000 0.646 77 V HN 0.402 nan 8.190 nan 0.000 0.447 78 V N 0.214 119.866 119.914 -0.436 0.000 2.287 78 V HA -0.280 3.845 4.120 0.008 0.000 0.248 78 V C 2.456 178.392 176.094 -0.264 0.000 1.053 78 V CA 2.279 64.353 62.300 -0.376 0.000 1.027 78 V CB -0.712 30.848 31.823 -0.438 0.000 0.646 78 V HN 0.661 nan 8.190 nan 0.000 0.447 79 E N 0.166 120.217 120.200 -0.249 0.000 2.047 79 E HA -0.164 4.191 4.350 0.008 0.000 0.191 79 E C 1.852 178.276 176.600 -0.294 0.000 0.987 79 E CA 1.281 57.551 56.400 -0.216 0.000 0.799 79 E CB -0.239 29.362 29.700 -0.165 0.000 0.752 79 E HN 0.599 nan 8.360 nan 0.000 0.449 80 N N -0.701 117.729 118.700 -0.451 0.000 2.424 80 N HA -0.010 4.735 4.740 0.008 0.000 0.178 80 N C 0.607 175.618 175.510 -0.831 0.000 1.060 80 N CA 0.816 53.456 53.050 -0.683 0.000 0.901 80 N CB 0.434 38.309 38.487 -1.021 0.000 0.979 80 N HN 0.251 nan 8.380 nan 0.000 0.451 81 Y N -0.773 119.326 120.300 -0.336 0.000 2.459 81 Y HA 0.348 4.904 4.550 0.009 0.000 0.271 81 Y C 0.997 176.789 175.900 -0.179 0.000 1.063 81 Y CA 0.031 57.990 58.100 -0.235 0.000 1.216 81 Y CB 1.222 39.513 38.460 -0.282 0.000 1.335 81 Y HN -0.073 nan 8.280 nan 0.000 0.550 82 G N 1.523 110.272 108.800 -0.086 0.000 2.576 82 G HA2 -0.137 3.828 3.960 0.008 0.000 0.686 82 G HA3 -0.137 3.828 3.960 0.008 0.000 0.686 82 G C -1.145 173.673 174.900 -0.136 0.000 1.242 82 G CA -1.102 43.951 45.100 -0.080 0.000 0.819 82 G HN 0.104 nan 8.290 nan 0.000 0.655 83 K N 2.034 122.364 120.400 -0.116 0.000 2.447 83 K HA 0.367 4.692 4.320 0.008 0.000 0.281 83 K C -1.742 174.826 176.600 -0.053 0.000 1.031 83 K CA -0.732 55.476 56.287 -0.132 0.000 1.019 83 K CB 0.575 33.042 32.500 -0.055 0.000 0.918 83 K HN 0.369 nan 8.250 nan 0.000 0.476 84 P HA 0.105 nan 4.420 nan 0.000 0.293 84 P C -1.057 176.342 177.300 0.164 0.000 1.291 84 P CA -0.628 62.515 63.100 0.072 0.000 0.867 84 P CB 0.664 32.383 31.700 0.031 0.000 1.074 85 F N 3.089 123.073 119.950 0.057 0.000 2.506 85 F HA 0.180 4.712 4.527 0.008 0.000 0.371 85 F C -0.393 175.453 175.800 0.076 0.000 1.078 85 F CA 0.063 58.098 58.000 0.058 0.000 1.195 85 F CB 0.389 39.411 39.000 0.037 0.000 1.099 85 F HN -0.011 nan 8.300 nan 0.000 0.548 86 V N 8.238 127.920 119.914 -0.386 0.000 2.383 86 V HA 0.318 4.443 4.120 0.008 0.000 0.275 86 V C -0.444 175.462 176.094 -0.313 0.000 1.036 86 V CA -0.692 61.476 62.300 -0.221 0.000 0.889 86 V CB 1.100 32.829 31.823 -0.157 0.000 0.985 86 V HN 0.648 nan 8.190 nan 0.000 0.459 87 L N 6.460 127.627 121.223 -0.093 0.000 2.346 87 L HA 0.728 5.073 4.340 0.008 0.000 0.276 87 L C -0.815 176.025 176.870 -0.050 0.000 1.006 87 L CA -0.287 54.527 54.840 -0.044 0.000 0.817 87 L CB 1.644 43.770 42.059 0.112 0.000 1.272 87 L HN 0.657 nan 8.230 nan 0.000 0.421 88 I N 3.350 123.873 120.570 -0.079 0.000 2.498 88 I HA 0.558 4.733 4.170 0.008 0.000 0.290 88 I C -0.741 175.300 176.117 -0.125 0.000 1.032 88 I CA -0.099 61.137 61.300 -0.108 0.000 1.073 88 I CB 1.974 39.897 38.000 -0.128 0.000 1.251 88 I HN 0.828 nan 8.210 nan 0.000 0.426 89 T N 2.988 117.447 114.554 -0.157 0.000 2.772 89 T HA 0.523 4.878 4.350 0.008 0.000 0.288 89 T C -0.557 173.944 174.700 -0.331 0.000 0.994 89 T CA -0.785 61.189 62.100 -0.210 0.000 0.951 89 T CB 1.003 69.769 68.868 -0.169 0.000 0.933 89 T HN 0.639 nan 8.240 nan 0.000 0.447 90 E N 3.666 123.558 120.200 -0.514 0.000 2.266 90 E HA 0.318 4.673 4.350 0.008 0.000 0.277 90 E C -2.062 173.948 176.600 -0.983 0.000 1.018 90 E CA -2.622 53.224 56.400 -0.924 0.000 0.840 90 E CB 0.861 29.681 29.700 -1.467 0.000 1.082 90 E HN 0.203 nan 8.360 nan 0.000 0.395 91 P HA -0.213 nan 4.420 nan 0.000 0.221 91 P C 0.004 177.146 177.300 -0.263 0.000 1.151 91 P CA 1.574 64.429 63.100 -0.409 0.000 0.843 91 P CB -0.105 31.498 31.700 -0.162 0.000 0.778 92 W N -2.607 118.606 121.300 -0.145 0.000 2.966 92 W HA 0.614 5.278 4.660 0.007 0.000 0.406 92 W C 0.143 176.536 176.519 -0.210 0.000 1.027 92 W CA -0.466 56.764 57.345 -0.191 0.000 1.930 92 W CB -0.529 28.858 29.460 -0.122 0.000 1.144 92 W HN -0.206 nan 8.180 nan 0.000 0.626 93 G N 2.737 111.308 108.800 -0.383 0.000 2.588 93 G HA2 0.510 4.475 3.960 0.008 0.000 0.312 93 G HA3 0.510 4.475 3.960 0.008 0.000 0.312 93 G C -0.626 174.149 174.900 -0.208 0.000 1.257 93 G CA -0.543 44.414 45.100 -0.238 0.000 0.994 93 G HN 0.176 nan 8.290 nan 0.000 0.498 94 E N 2.265 122.376 120.200 -0.149 0.000 3.191 94 E HA 0.158 4.513 4.350 0.008 0.000 0.303 94 E C -0.995 175.618 176.600 0.021 0.000 1.197 94 E CA -0.672 55.685 56.400 -0.072 0.000 0.901 94 E CB 0.877 30.529 29.700 -0.079 0.000 1.446 94 E HN 0.492 nan 8.360 nan 0.000 0.385 95 K N 3.180 123.590 120.400 0.017 0.000 3.050 95 K HA 0.243 4.568 4.320 0.008 0.000 0.185 95 K C -0.478 176.140 176.600 0.031 0.000 1.147 95 K CA -0.298 56.013 56.287 0.041 0.000 0.916 95 K CB 0.282 32.810 32.500 0.046 0.000 1.119 95 K HN 0.490 nan 8.250 nan 0.000 0.605 96 L N -0.232 121.008 121.223 0.028 0.000 2.440 96 L HA 0.674 5.019 4.340 0.008 0.000 0.262 96 L C -0.341 176.545 176.870 0.027 0.000 1.072 96 L CA -0.990 53.867 54.840 0.027 0.000 0.798 96 L CB 0.895 42.968 42.059 0.023 0.000 1.307 96 L HN 0.314 nan 8.230 nan 0.000 0.475 97 N N -1.269 117.446 118.700 0.026 0.000 2.825 97 N HA 0.118 4.863 4.740 0.008 0.000 0.253 97 N C -0.124 175.398 175.510 0.019 0.000 1.426 97 N CA -0.735 52.328 53.050 0.021 0.000 0.851 97 N CB 1.177 39.677 38.487 0.022 0.000 1.470 97 N HN 0.555 nan 8.380 nan 0.000 0.517 98 Q N 0.482 120.291 119.800 0.015 0.000 2.368 98 Q HA -0.099 4.246 4.340 0.008 0.000 0.210 98 Q C 1.508 177.517 176.000 0.015 0.000 0.982 98 Q CA 1.140 56.952 55.803 0.014 0.000 0.884 98 Q CB -0.128 28.617 28.738 0.011 0.000 0.933 98 Q HN 0.654 nan 8.270 nan 0.000 0.460 99 K N 0.401 120.811 120.400 0.016 0.000 1.965 99 K HA -0.138 4.187 4.320 0.008 0.000 0.214 99 K C 2.116 178.725 176.600 0.014 0.000 1.046 99 K CA 0.987 57.283 56.287 0.015 0.000 0.944 99 K CB -0.268 32.243 32.500 0.019 0.000 0.726 99 K HN 0.153 nan 8.250 nan 0.000 0.441 100 L N 1.143 122.379 121.223 0.021 0.000 1.997 100 L HA -0.260 4.085 4.340 0.008 0.000 0.216 100 L C 2.579 179.461 176.870 0.020 0.000 1.074 100 L CA 1.390 56.245 54.840 0.025 0.000 0.763 100 L CB -0.633 41.452 42.059 0.043 0.000 0.890 100 L HN 0.122 nan 8.230 nan 0.000 0.434 101 V N 0.236 120.166 119.914 0.027 0.000 2.278 101 V HA -0.374 3.751 4.120 0.008 0.000 0.251 101 V C 2.279 178.386 176.094 0.022 0.000 1.062 101 V CA 2.272 64.592 62.300 0.032 0.000 1.038 101 V CB -0.767 31.073 31.823 0.028 0.000 0.646 101 V HN 0.532 nan 8.190 nan 0.000 0.447 102 N N -0.169 118.537 118.700 0.010 0.000 2.106 102 N HA -0.178 4.567 4.740 0.008 0.000 0.188 102 N C 1.837 177.334 175.510 -0.022 0.000 1.029 102 N CA 1.656 54.706 53.050 -0.001 0.000 0.848 102 N CB -0.237 38.250 38.487 0.001 0.000 1.007 102 N HN 0.637 nan 8.380 nan 0.000 0.423 103 E N 1.133 121.314 120.200 -0.032 0.000 2.097 103 E HA -0.137 4.218 4.350 0.008 0.000 0.196 103 E C 2.138 178.666 176.600 -0.119 0.000 1.000 103 E CA 0.800 57.158 56.400 -0.071 0.000 0.804 103 E CB -0.172 29.487 29.700 -0.068 0.000 0.740 103 E HN 0.313 nan 8.360 nan 0.000 0.454 104 L N 1.001 122.171 121.223 -0.090 0.000 2.141 104 L HA -0.139 4.206 4.340 0.008 0.000 0.209 104 L C 2.642 179.466 176.870 -0.076 0.000 1.094 104 L CA 1.145 55.926 54.840 -0.099 0.000 0.763 104 L CB -0.460 41.612 42.059 0.022 0.000 0.908 104 L HN 0.199 nan 8.230 nan 0.000 0.437 105 S N -0.569 115.110 115.700 -0.034 0.000 2.447 105 S HA -0.161 4.314 4.470 0.008 0.000 0.233 105 S C 1.748 176.313 174.600 -0.059 0.000 1.006 105 S CA 0.718 58.903 58.200 -0.025 0.000 0.957 105 S CB -0.250 62.950 63.200 0.001 0.000 0.773 105 S HN 0.391 nan 8.310 nan 0.000 0.507 106 K N 0.935 121.288 120.400 -0.077 0.000 2.444 106 K HA 0.197 4.522 4.320 0.008 0.000 0.193 106 K C 0.463 177.000 176.600 -0.105 0.000 1.024 106 K CA 0.211 56.452 56.287 -0.078 0.000 1.077 106 K CB 0.186 32.644 32.500 -0.070 0.000 0.833 106 K HN 0.419 nan 8.250 nan 0.000 0.517 107 K N 0.364 120.678 120.400 -0.143 0.000 2.127 107 K HA 0.127 4.452 4.320 0.008 0.000 0.240 107 K C 0.547 177.070 176.600 -0.128 0.000 1.024 107 K CA -0.137 56.056 56.287 -0.155 0.000 0.918 107 K CB 0.886 33.250 32.500 -0.226 0.000 1.108 107 K HN -0.027 nan 8.250 nan 0.000 0.485 108 E N 0.350 120.494 120.200 -0.093 0.000 2.332 108 E HA 0.071 4.426 4.350 0.008 0.000 0.202 108 E C -0.230 176.334 176.600 -0.060 0.000 0.877 108 E CA 0.276 56.636 56.400 -0.067 0.000 0.979 108 E CB 0.821 30.509 29.700 -0.019 0.000 0.969 108 E HN 0.240 nan 8.360 nan 0.000 0.495 109 R N 0.832 121.326 120.500 -0.011 0.000 2.514 109 R HA 0.507 4.852 4.340 0.008 0.000 0.296 109 R C -1.247 175.126 176.300 0.122 0.000 1.012 109 R CA -0.219 55.933 56.100 0.087 0.000 0.897 109 R CB 1.848 32.255 30.300 0.177 0.000 1.184 109 R HN -0.060 nan 8.270 nan 0.000 0.440 110 I N 3.564 124.194 120.570 0.100 0.000 2.498 110 I HA 0.423 4.598 4.170 0.008 0.000 0.290 110 I C -0.561 175.776 176.117 0.367 0.000 1.032 110 I CA -0.752 60.678 61.300 0.217 0.000 1.073 110 I CB 2.243 40.311 38.000 0.113 0.000 1.251 110 I HN 0.475 nan 8.210 nan 0.000 0.426 111 M N 7.596 127.393 119.600 0.329 0.000 2.311 111 M HA 0.618 5.103 4.480 0.008 0.000 0.325 111 M C -1.860 174.559 176.300 0.199 0.000 1.061 111 M CA -0.364 55.115 55.300 0.298 0.000 0.957 111 M CB 1.642 34.357 32.600 0.191 0.000 1.646 111 M HN 0.492 nan 8.290 nan 0.000 0.434 112 I N 6.267 126.941 120.570 0.173 0.000 2.382 112 I HA 0.370 4.545 4.170 0.008 0.000 0.286 112 I C -0.784 175.348 176.117 0.024 0.000 1.002 112 I CA -0.592 60.760 61.300 0.085 0.000 1.135 112 I CB 1.732 39.777 38.000 0.076 0.000 1.288 112 I HN 0.703 nan 8.210 nan 0.000 0.448 113 I N 5.584 126.137 120.570 -0.028 0.000 2.312 113 I HA 0.193 4.368 4.170 0.008 0.000 0.291 113 I C -0.213 175.850 176.117 -0.090 0.000 1.031 113 I CA -0.307 60.954 61.300 -0.064 0.000 1.293 113 I CB 0.804 38.743 38.000 -0.101 0.000 1.403 113 I HN 0.562 nan 8.210 nan 0.000 0.484 114 C N 6.233 125.481 119.300 -0.086 0.000 2.373 114 C HA 0.399 4.863 4.460 0.008 0.000 0.354 114 C C 1.301 176.201 174.990 -0.150 0.000 1.249 114 C CA -0.690 58.261 59.018 -0.112 0.000 1.784 114 C CB -0.593 27.099 27.740 -0.080 0.000 2.408 114 C HN 0.924 nan 8.230 nan 0.000 0.542 115 G N 3.839 112.516 108.800 -0.205 0.000 2.667 115 G HA2 0.561 4.526 3.960 0.008 0.000 0.250 115 G HA3 0.561 4.526 3.960 0.008 0.000 0.250 115 G C -0.247 174.506 174.900 -0.245 0.000 1.212 115 G CA -0.204 44.751 45.100 -0.242 0.000 0.874 115 G HN 0.739 nan 8.290 nan 0.000 0.561 116 R N -0.819 119.536 120.500 -0.242 0.000 2.712 116 R HA 0.309 4.654 4.340 0.008 0.000 0.272 116 R C -0.409 175.756 176.300 -0.225 0.000 1.032 116 R CA -0.767 55.098 56.100 -0.392 0.000 0.874 116 R CB 0.288 30.158 30.300 -0.716 0.000 1.256 116 R HN 0.748 nan 8.270 nan 0.000 0.468 117 Y N 0.136 120.464 120.300 0.046 0.000 2.885 117 Y HA -0.387 4.168 4.550 0.009 0.000 0.466 117 Y C 1.524 177.504 175.900 0.132 0.000 1.189 117 Y CA 1.105 59.248 58.100 0.071 0.000 2.539 117 Y CB -0.903 37.581 38.460 0.041 0.000 1.224 117 Y HN 0.541 nan 8.280 nan 0.000 0.631 118 E N 2.624 123.017 120.200 0.322 0.000 2.512 118 E HA 0.330 4.685 4.350 0.008 0.000 0.195 118 E C 0.921 177.727 176.600 0.344 0.000 1.083 118 E CA 1.075 57.632 56.400 0.262 0.000 0.873 118 E CB -0.250 29.541 29.700 0.153 0.000 0.897 118 E HN 0.803 nan 8.360 nan 0.000 0.514 119 G N -0.842 108.145 108.800 0.312 0.000 2.362 119 G HA2 -0.119 3.846 3.960 0.008 0.000 0.517 119 G HA3 -0.119 3.846 3.960 0.008 0.000 0.517 119 G C -1.087 173.898 174.900 0.142 0.000 1.256 119 G CA -0.513 44.748 45.100 0.269 0.000 1.027 119 G HN 0.022 nan 8.290 nan 0.000 0.491 120 V N 1.295 121.270 119.914 0.102 0.000 2.581 120 V HA 0.471 4.596 4.120 0.008 0.000 0.303 120 V C 0.471 176.610 176.094 0.076 0.000 1.041 120 V CA -0.412 61.922 62.300 0.056 0.000 0.907 120 V CB 1.731 33.548 31.823 -0.010 0.000 0.994 120 V HN 0.898 nan 8.190 nan 0.000 0.442 121 D N 3.423 123.866 120.400 0.072 0.000 2.533 121 D HA -0.071 4.574 4.640 0.008 0.000 0.236 121 D C 1.067 177.411 176.300 0.073 0.000 1.137 121 D CA 0.088 54.138 54.000 0.084 0.000 0.867 121 D CB 1.083 41.938 40.800 0.093 0.000 1.170 121 D HN 0.576 nan 8.370 nan 0.000 0.474 122 E N 3.780 124.026 120.200 0.076 0.000 2.171 122 E HA -0.216 4.139 4.350 0.008 0.000 0.197 122 E C 1.844 178.477 176.600 0.054 0.000 0.997 122 E CA 0.919 57.354 56.400 0.059 0.000 0.810 122 E CB -0.001 29.733 29.700 0.055 0.000 0.738 122 E HN 0.574 nan 8.360 nan 0.000 0.467 123 R N 0.049 120.597 120.500 0.080 0.000 2.293 123 R HA -0.071 4.274 4.340 0.008 0.000 0.219 123 R C 2.224 178.629 176.300 0.175 0.000 1.091 123 R CA 0.380 56.547 56.100 0.112 0.000 1.004 123 R CB -0.108 30.259 30.300 0.113 0.000 0.865 123 R HN 0.003 nan 8.270 nan 0.000 0.469 124 V N 0.893 120.856 119.914 0.080 0.000 2.667 124 V HA -0.171 3.954 4.120 0.008 0.000 0.252 124 V C 1.916 177.912 176.094 -0.164 0.000 1.065 124 V CA 1.337 63.575 62.300 -0.104 0.000 1.083 124 V CB -0.251 31.487 31.823 -0.142 0.000 0.692 124 V HN 0.166 nan 8.190 nan 0.000 0.468 125 K N 0.377 120.735 120.400 -0.069 0.000 2.281 125 K HA -0.140 4.185 4.320 0.008 0.000 0.203 125 K C 1.938 178.487 176.600 -0.085 0.000 1.046 125 K CA 0.842 57.083 56.287 -0.077 0.000 0.938 125 K CB -0.298 32.186 32.500 -0.028 0.000 0.737 125 K HN 0.380 nan 8.250 nan 0.000 0.458 126 K N 0.789 121.160 120.400 -0.048 0.000 2.283 126 K HA -0.054 4.271 4.320 0.008 0.000 0.202 126 K C 1.883 178.416 176.600 -0.111 0.000 1.048 126 K CA 0.814 57.081 56.287 -0.034 0.000 0.948 126 K CB -0.059 32.471 32.500 0.050 0.000 0.742 126 K HN 0.434 nan 8.250 nan 0.000 0.458 127 I N -2.730 117.687 120.570 -0.255 0.000 4.009 127 I HA 0.182 4.357 4.170 0.008 0.000 0.331 127 I C -0.149 175.748 176.117 -0.366 0.000 1.462 127 I CA -0.420 60.635 61.300 -0.409 0.000 1.117 127 I CB 0.643 38.072 38.000 -0.951 0.000 1.091 127 I HN -0.379 nan 8.210 nan 0.000 0.410 128 V N 2.466 122.219 119.914 -0.268 0.000 2.439 128 V HA 0.238 4.363 4.120 0.008 0.000 0.282 128 V C 0.511 176.464 176.094 -0.234 0.000 1.039 128 V CA -0.062 62.092 62.300 -0.243 0.000 0.913 128 V CB 1.577 33.288 31.823 -0.185 0.000 0.983 128 V HN 0.263 nan 8.190 nan 0.000 0.460 129 D N 3.069 123.263 120.400 -0.344 0.000 2.262 129 D HA 0.159 4.804 4.640 0.008 0.000 0.212 129 D C 0.391 176.522 176.300 -0.282 0.000 0.964 129 D CA 0.909 54.670 54.000 -0.398 0.000 0.875 129 D CB 0.807 41.054 40.800 -0.921 0.000 0.996 129 D HN 0.425 nan 8.370 nan 0.000 0.497 130 M N 0.568 120.004 119.600 -0.273 0.000 2.484 130 M HA 0.253 4.738 4.480 0.008 0.000 0.289 130 M C -1.938 174.325 176.300 -0.063 0.000 1.206 130 M CA -0.471 54.776 55.300 -0.089 0.000 0.892 130 M CB 3.386 36.012 32.600 0.045 0.000 1.712 130 M HN -0.332 nan 8.290 nan 0.000 0.462 131 E N 3.902 124.088 120.200 -0.022 0.000 2.218 131 E HA 0.347 4.702 4.350 0.008 0.000 0.263 131 E C -1.109 175.485 176.600 -0.009 0.000 0.879 131 E CA -0.732 55.651 56.400 -0.028 0.000 0.762 131 E CB 1.385 31.074 29.700 -0.018 0.000 1.166 131 E HN 0.619 nan 8.360 nan 0.000 0.415 132 I N 4.754 125.306 120.570 -0.031 0.000 2.574 132 I HA -0.044 4.131 4.170 0.008 0.000 0.291 132 I C 0.773 176.876 176.117 -0.023 0.000 1.131 132 I CA 0.434 61.718 61.300 -0.026 0.000 1.352 132 I CB -0.955 37.011 38.000 -0.056 0.000 1.431 132 I HN 0.537 nan 8.210 nan 0.000 0.543 133 S N 6.805 122.513 115.700 0.014 0.000 2.549 133 S HA 0.094 4.569 4.470 0.008 0.000 0.278 133 S C 0.314 174.944 174.600 0.050 0.000 1.344 133 S CA -0.775 57.451 58.200 0.043 0.000 1.025 133 S CB 0.378 63.603 63.200 0.042 0.000 0.851 133 S HN 0.319 nan 8.310 nan 0.000 0.530 134 L N 1.943 123.230 121.223 0.107 0.000 2.536 134 L HA 0.319 4.664 4.340 0.008 0.000 0.294 134 L C 1.574 178.476 176.870 0.054 0.000 1.257 134 L CA 1.514 56.433 54.840 0.132 0.000 0.850 134 L CB -0.380 41.756 42.059 0.128 0.000 1.105 134 L HN 1.021 nan 8.230 nan 0.000 0.517 135 G N -1.276 107.533 108.800 0.015 0.000 3.443 135 G HA2 0.326 4.291 3.960 0.008 0.000 0.252 135 G HA3 0.326 4.291 3.960 0.008 0.000 0.252 135 G C 0.195 175.156 174.900 0.102 0.000 1.015 135 G CA 0.451 45.565 45.100 0.024 0.000 0.891 135 G HN 0.741 nan 8.290 nan 0.000 0.510 136 D N -2.284 118.165 120.400 0.082 0.000 2.619 136 D HA -0.148 4.497 4.640 0.008 0.000 0.181 136 D C 0.143 176.587 176.300 0.239 0.000 0.913 136 D CA 1.630 55.719 54.000 0.148 0.000 0.996 136 D CB -1.448 39.458 40.800 0.176 0.000 1.043 136 D HN 0.650 nan 8.370 nan 0.000 0.466 137 F N -0.794 119.184 119.950 0.047 0.000 2.685 137 F HA 0.746 5.278 4.527 0.009 0.000 0.315 137 F C -1.670 174.171 175.800 0.068 0.000 1.126 137 F CA -1.419 56.606 58.000 0.043 0.000 0.950 137 F CB 1.158 40.172 39.000 0.024 0.000 1.360 137 F HN -0.191 nan 8.300 nan 0.000 0.469 138 I N 2.903 123.482 120.570 0.015 0.000 2.465 138 I HA 0.482 4.657 4.170 0.008 0.000 0.291 138 I C -0.945 175.181 176.117 0.016 0.000 1.014 138 I CA -0.663 60.611 61.300 -0.042 0.000 1.093 138 I CB 1.973 40.014 38.000 0.069 0.000 1.267 138 I HN 0.532 nan 8.210 nan 0.000 0.431 139 L N 3.749 124.932 121.223 -0.067 0.000 2.313 139 L HA 0.427 4.772 4.340 0.008 0.000 0.268 139 L C 1.136 178.005 176.870 -0.001 0.000 1.010 139 L CA -0.376 54.464 54.840 -0.000 0.000 0.814 139 L CB 2.115 44.146 42.059 -0.048 0.000 1.304 139 L HN 0.684 nan 8.230 nan 0.000 0.441 140 S N -1.252 114.451 115.700 0.004 0.000 2.558 140 S HA 0.351 4.826 4.470 0.008 0.000 0.217 140 S C 0.448 175.010 174.600 -0.064 0.000 0.975 140 S CA 0.126 58.322 58.200 -0.006 0.000 0.912 140 S CB 0.187 63.395 63.200 0.013 0.000 0.776 140 S HN 0.841 nan 8.310 nan 0.000 0.526 141 G N -0.752 108.001 108.800 -0.078 0.000 2.523 141 G HA2 0.484 4.449 3.960 0.008 0.000 0.291 141 G HA3 0.484 4.449 3.960 0.008 0.000 0.291 141 G C 0.165 174.990 174.900 -0.125 0.000 1.450 141 G CA -0.247 44.782 45.100 -0.118 0.000 0.790 141 G HN 0.212 nan 8.290 nan 0.000 0.496 142 G N -0.853 107.856 108.800 -0.151 0.000 2.920 142 G HA2 0.229 4.194 3.960 0.008 0.000 0.208 142 G HA3 0.229 4.194 3.960 0.008 0.000 0.208 142 G C 1.019 175.856 174.900 -0.104 0.000 1.159 142 G CA 0.912 45.920 45.100 -0.154 0.000 0.784 142 G HN 0.551 nan 8.290 nan 0.000 0.535 143 E N 0.724 120.886 120.200 -0.062 0.000 2.038 143 E HA -0.119 4.236 4.350 0.008 0.000 0.195 143 E C 2.292 178.838 176.600 -0.090 0.000 1.000 143 E CA 0.803 57.176 56.400 -0.045 0.000 0.803 143 E CB -0.225 29.488 29.700 0.020 0.000 0.750 143 E HN 0.484 nan 8.360 nan 0.000 0.448 144 I N -0.071 120.450 120.570 -0.081 0.000 2.423 144 I HA -0.237 3.938 4.170 0.008 0.000 0.254 144 I C 1.847 177.895 176.117 -0.114 0.000 1.151 144 I CA 0.642 61.884 61.300 -0.097 0.000 1.421 144 I CB 0.008 37.986 38.000 -0.037 0.000 1.079 144 I HN 0.021 nan 8.210 nan 0.000 0.431 145 V N 0.386 120.239 119.914 -0.102 0.000 2.649 145 V HA -0.103 4.022 4.120 0.008 0.000 0.248 145 V C 2.558 178.578 176.094 -0.124 0.000 1.054 145 V CA 1.475 63.716 62.300 -0.099 0.000 1.073 145 V CB -0.477 31.284 31.823 -0.103 0.000 0.699 145 V HN 0.442 nan 8.190 nan 0.000 0.463 146 A N 0.086 122.824 122.820 -0.136 0.000 1.902 146 A HA -0.127 4.198 4.320 0.008 0.000 0.217 146 A C 2.187 179.626 177.584 -0.242 0.000 1.181 146 A CA 1.618 53.561 52.037 -0.157 0.000 0.623 146 A CB -0.456 18.469 19.000 -0.125 0.000 0.818 146 A HN 0.480 nan 8.150 nan 0.000 0.443 147 L N -0.836 120.219 121.223 -0.281 0.000 2.056 147 L HA -0.170 4.175 4.340 0.008 0.000 0.207 147 L C 3.138 179.769 176.870 -0.398 0.000 1.078 147 L CA 0.977 55.551 54.840 -0.444 0.000 0.749 147 L CB -0.664 41.001 42.059 -0.657 0.000 0.901 147 L HN 0.437 nan 8.230 nan 0.000 0.433 148 A N 0.008 122.662 122.820 -0.277 0.000 1.873 148 A HA -0.202 4.123 4.320 0.008 0.000 0.218 148 A C 2.354 179.853 177.584 -0.141 0.000 1.193 148 A CA 2.184 54.118 52.037 -0.172 0.000 0.629 148 A CB -1.017 17.922 19.000 -0.103 0.000 0.826 148 A HN 0.191 nan 8.150 nan 0.000 0.447 149 V N 0.208 120.035 119.914 -0.145 0.000 2.287 149 V HA -0.306 3.819 4.120 0.008 0.000 0.248 149 V C 2.443 178.418 176.094 -0.199 0.000 1.053 149 V CA 2.184 64.416 62.300 -0.113 0.000 1.027 149 V CB -0.699 31.076 31.823 -0.080 0.000 0.646 149 V HN 0.586 nan 8.190 nan 0.000 0.447 150 I N -0.119 120.201 120.570 -0.417 0.000 2.226 150 I HA -0.251 3.924 4.170 0.008 0.000 0.245 150 I C 2.468 178.456 176.117 -0.215 0.000 1.100 150 I CA 1.975 62.900 61.300 -0.625 0.000 1.374 150 I CB -0.473 37.115 38.000 -0.686 0.000 1.057 150 I HN 0.454 nan 8.210 nan 0.000 0.413 151 D N 1.130 121.456 120.400 -0.124 0.000 2.084 151 D HA -0.179 4.466 4.640 0.008 0.000 0.194 151 D C 2.218 178.527 176.300 0.015 0.000 0.990 151 D CA 1.654 55.661 54.000 0.011 0.000 0.826 151 D CB 0.252 41.077 40.800 0.041 0.000 0.971 151 D HN 0.312 nan 8.370 nan 0.000 0.453 152 A N 0.674 123.490 122.820 -0.006 0.000 1.877 152 A HA -0.131 4.194 4.320 0.008 0.000 0.216 152 A C 2.626 180.234 177.584 0.040 0.000 1.186 152 A CA 1.565 53.611 52.037 0.014 0.000 0.620 152 A CB -0.900 18.103 19.000 0.006 0.000 0.822 152 A HN 0.238 nan 8.150 nan 0.000 0.443 153 V N -0.243 119.711 119.914 0.067 0.000 2.295 153 V HA -0.218 3.907 4.120 0.008 0.000 0.246 153 V C 2.808 178.972 176.094 0.117 0.000 1.049 153 V CA 2.349 64.723 62.300 0.122 0.000 1.024 153 V CB -0.785 31.199 31.823 0.268 0.000 0.648 153 V HN 0.561 nan 8.190 nan 0.000 0.447 154 S N 0.218 115.991 115.700 0.122 0.000 2.382 154 S HA -0.221 4.254 4.470 0.008 0.000 0.228 154 S C 2.003 176.641 174.600 0.063 0.000 1.027 154 S CA 1.875 60.138 58.200 0.105 0.000 0.991 154 S CB -0.357 62.898 63.200 0.093 0.000 0.823 154 S HN 0.771 nan 8.310 nan 0.000 0.469 155 R N 1.394 121.923 120.500 0.049 0.000 2.189 155 R HA 0.035 4.380 4.340 0.008 0.000 0.218 155 R C 1.649 177.966 176.300 0.028 0.000 1.074 155 R CA 1.301 57.421 56.100 0.033 0.000 0.991 155 R CB -0.604 29.711 30.300 0.026 0.000 0.883 155 R HN 0.451 nan 8.270 nan 0.000 0.457 156 V N -1.121 118.812 119.914 0.032 0.000 3.596 156 V HA 0.317 4.442 4.120 0.008 0.000 0.289 156 V C 0.645 176.753 176.094 0.023 0.000 1.336 156 V CA -0.331 61.984 62.300 0.025 0.000 1.137 156 V CB -0.415 31.421 31.823 0.023 0.000 0.966 156 V HN 0.077 nan 8.190 nan 0.000 0.428 157 L N 3.040 124.280 121.223 0.028 0.000 2.380 157 L HA 0.406 4.751 4.340 0.008 0.000 0.273 157 L C -1.857 175.022 176.870 0.015 0.000 1.138 157 L CA -1.683 53.170 54.840 0.021 0.000 0.832 157 L CB 1.061 43.137 42.059 0.027 0.000 1.124 157 L HN 0.132 nan 8.230 nan 0.000 0.454 158 P HA 0.086 nan 4.420 nan 0.000 0.271 158 P C 0.600 177.904 177.300 0.008 0.000 1.220 158 P CA 0.367 63.472 63.100 0.008 0.000 0.768 158 P CB 1.194 32.897 31.700 0.005 0.000 0.848 159 G N 1.463 110.268 108.800 0.008 0.000 2.194 159 G HA2 -0.247 3.718 3.960 0.008 0.000 0.236 159 G HA3 -0.247 3.718 3.960 0.008 0.000 0.236 159 G C 0.569 175.473 174.900 0.007 0.000 0.987 159 G CA 0.164 45.267 45.100 0.006 0.000 0.635 159 G HN 0.390 nan 8.290 nan 0.000 0.520 160 V N 0.563 120.483 119.914 0.009 0.000 2.484 160 V HA 0.388 4.513 4.120 0.008 0.000 0.236 160 V C 1.571 177.669 176.094 0.008 0.000 1.062 160 V CA 0.997 63.303 62.300 0.009 0.000 1.081 160 V CB -0.167 31.666 31.823 0.016 0.000 0.751 160 V HN 0.257 nan 8.190 nan 0.000 0.484 161 L N 1.604 122.833 121.223 0.010 0.000 2.278 161 L HA 0.240 4.585 4.340 0.008 0.000 0.287 161 L C 0.590 177.466 176.870 0.010 0.000 1.072 161 L CA -0.131 54.715 54.840 0.009 0.000 0.819 161 L CB 1.199 43.264 42.059 0.010 0.000 1.176 161 L HN 0.194 nan 8.230 nan 0.000 0.435 162 S N 3.551 119.256 115.700 0.008 0.000 3.571 162 S HA -0.070 4.405 4.470 0.008 0.000 0.202 162 S C 0.631 175.239 174.600 0.014 0.000 1.004 162 S CA 0.382 58.589 58.200 0.010 0.000 1.098 162 S CB -0.781 62.424 63.200 0.009 0.000 1.389 162 S HN 0.654 nan 8.310 nan 0.000 0.452 163 E N -0.331 119.879 120.200 0.016 0.000 2.936 163 E HA -0.085 4.270 4.350 0.008 0.000 0.328 163 E C -2.183 174.432 176.600 0.025 0.000 0.912 163 E CA -0.192 56.220 56.400 0.020 0.000 1.060 163 E CB -2.222 27.491 29.700 0.022 0.000 1.475 163 E HN 0.476 nan 8.360 nan 0.000 0.395 180 P HA 0.292 nan 4.420 nan 0.000 0.266 180 P C -0.677 176.590 177.300 -0.055 0.000 1.186 180 P CA -0.082 62.978 63.100 -0.067 0.000 0.767 180 P CB 0.628 32.354 31.700 0.042 0.000 0.820 181 V N 0.245 120.015 119.914 -0.240 0.000 2.962 181 V HA 0.708 4.833 4.120 0.008 0.000 0.313 181 V C -1.415 174.483 176.094 -0.327 0.000 1.099 181 V CA -0.835 61.373 62.300 -0.154 0.000 0.971 181 V CB 1.981 33.689 31.823 -0.192 0.000 1.028 181 V HN 0.410 nan 8.190 nan 0.000 0.430 182 Y N 0.601 120.902 120.300 0.001 0.000 2.581 182 Y HA 0.833 5.387 4.550 0.006 0.000 0.345 182 Y C 0.335 176.234 175.900 -0.002 0.000 1.036 182 Y CA -0.342 57.759 58.100 0.002 0.000 1.042 182 Y CB 2.655 41.128 38.460 0.022 0.000 1.289 182 Y HN 0.986 nan 8.280 nan 0.000 0.471 183 T N -0.276 114.367 114.554 0.149 0.000 2.841 183 T HA 0.332 4.687 4.350 0.008 0.000 0.296 183 T C 0.800 175.535 174.700 0.058 0.000 1.166 183 T CA -0.540 61.604 62.100 0.074 0.000 1.007 183 T CB 1.631 70.508 68.868 0.014 0.000 1.253 183 T HN 0.674 nan 8.240 nan 0.000 0.511 184 R N 1.171 121.690 120.500 0.031 0.000 2.227 184 R HA -0.099 4.246 4.340 0.008 0.000 0.259 184 R C -1.427 174.887 176.300 0.023 0.000 1.139 184 R CA 1.884 57.998 56.100 0.023 0.000 0.969 184 R CB -1.586 28.721 30.300 0.012 0.000 0.903 184 R HN 0.465 nan 8.270 nan 0.000 0.452 185 P HA -0.092 nan 4.420 nan 0.000 0.247 185 P C -0.207 177.131 177.300 0.064 0.000 1.147 185 P CA 0.585 63.701 63.100 0.027 0.000 0.964 185 P CB 0.301 31.980 31.700 -0.035 0.000 0.944 186 R N 2.981 123.514 120.500 0.055 0.000 2.091 186 R HA -0.115 4.230 4.340 0.008 0.000 0.238 186 R C 0.523 176.857 176.300 0.058 0.000 1.136 186 R CA 1.296 57.422 56.100 0.044 0.000 0.959 186 R CB 0.310 30.626 30.300 0.027 0.000 0.856 186 R HN 0.468 nan 8.270 nan 0.000 0.437 187 E N -0.941 119.309 120.200 0.083 0.000 2.256 187 E HA 0.175 4.530 4.350 0.008 0.000 0.268 187 E C -2.133 174.575 176.600 0.180 0.000 0.877 187 E CA -0.764 55.695 56.400 0.099 0.000 0.757 187 E CB 1.429 31.161 29.700 0.054 0.000 1.183 187 E HN 0.182 nan 8.360 nan 0.000 0.418 188 Y N 3.887 124.203 120.300 0.027 0.000 2.433 188 Y HA 0.322 4.877 4.550 0.007 0.000 0.337 188 Y C -0.348 175.564 175.900 0.021 0.000 1.026 188 Y CA -0.799 57.315 58.100 0.024 0.000 1.037 188 Y CB 1.182 39.659 38.460 0.029 0.000 1.245 188 Y HN 0.634 nan 8.280 nan 0.000 0.443 189 R N 3.913 124.057 120.500 -0.592 0.000 3.502 189 R HA -0.230 4.115 4.340 0.008 0.000 0.266 189 R C 0.972 177.173 176.300 -0.165 0.000 1.077 189 R CA 1.249 57.089 56.100 -0.434 0.000 0.718 189 R CB -2.135 27.878 30.300 -0.478 0.000 1.120 189 R HN 1.581 nan 8.270 nan 0.000 0.457 190 G N -1.063 107.680 108.800 -0.094 0.000 2.212 190 G HA2 -0.378 3.587 3.960 0.008 0.000 0.266 190 G HA3 -0.378 3.587 3.960 0.008 0.000 0.266 190 G C 0.306 175.207 174.900 0.001 0.000 0.978 190 G CA 0.616 45.694 45.100 -0.037 0.000 0.632 190 G HN 0.369 nan 8.290 nan 0.000 0.537 191 M N 1.157 120.772 119.600 0.027 0.000 2.146 191 M HA 0.377 4.862 4.480 0.008 0.000 0.352 191 M C 0.416 176.768 176.300 0.086 0.000 1.343 191 M CA 0.372 55.716 55.300 0.072 0.000 1.115 191 M CB 0.919 33.589 32.600 0.118 0.000 1.657 191 M HN 0.068 nan 8.290 nan 0.000 0.471 192 K N 2.070 122.500 120.400 0.050 0.000 2.156 192 K HA 0.570 4.895 4.320 0.008 0.000 0.250 192 K C -0.927 175.642 176.600 -0.051 0.000 0.955 192 K CA -0.916 55.380 56.287 0.016 0.000 0.855 192 K CB 2.275 34.771 32.500 -0.007 0.000 1.101 192 K HN 0.360 nan 8.250 nan 0.000 0.434 193 V N 3.586 123.429 119.914 -0.119 0.000 2.572 193 V HA 0.057 4.182 4.120 0.008 0.000 0.291 193 V C -2.103 173.789 176.094 -0.336 0.000 1.039 193 V CA -1.516 60.552 62.300 -0.387 0.000 1.055 193 V CB 0.386 32.039 31.823 -0.283 0.000 0.969 193 V HN 0.633 nan 8.190 nan 0.000 0.482 194 P HA -0.052 nan 4.420 nan 0.000 0.249 194 P C 0.595 177.802 177.300 -0.154 0.000 1.140 194 P CA 0.436 63.392 63.100 -0.239 0.000 0.803 194 P CB 0.201 31.758 31.700 -0.239 0.000 0.745 195 E N 2.558 122.704 120.200 -0.091 0.000 2.169 195 E HA -0.278 4.077 4.350 0.008 0.000 0.202 195 E C 1.274 177.856 176.600 -0.030 0.000 1.016 195 E CA 1.689 58.058 56.400 -0.051 0.000 0.817 195 E CB -0.520 29.162 29.700 -0.030 0.000 0.736 195 E HN 0.627 nan 8.360 nan 0.000 0.462 196 E N 0.596 120.780 120.200 -0.027 0.000 2.153 196 E HA -0.112 4.243 4.350 0.008 0.000 0.194 196 E C 1.576 178.179 176.600 0.005 0.000 0.988 196 E CA 0.763 57.163 56.400 0.000 0.000 0.811 196 E CB -0.155 29.546 29.700 0.002 0.000 0.746 196 E HN 0.289 nan 8.360 nan 0.000 0.466 197 L N 0.868 122.083 121.223 -0.013 0.000 2.627 197 L HA 0.020 4.365 4.340 0.008 0.000 0.233 197 L C 1.791 178.660 176.870 -0.002 0.000 1.144 197 L CA 0.011 54.858 54.840 0.011 0.000 0.892 197 L CB -0.011 42.060 42.059 0.020 0.000 1.039 197 L HN 0.202 nan 8.230 nan 0.000 0.442 198 L N -1.553 119.663 121.223 -0.012 0.000 2.262 198 L HA 0.080 4.425 4.340 0.008 0.000 0.197 198 L C 1.523 178.382 176.870 -0.017 0.000 1.073 198 L CA 0.537 55.368 54.840 -0.014 0.000 0.800 198 L CB 0.157 42.203 42.059 -0.022 0.000 0.987 198 L HN 0.360 nan 8.230 nan 0.000 0.470 199 S N -1.402 114.302 115.700 0.008 0.000 2.713 199 S HA 0.730 5.205 4.470 0.008 0.000 0.296 199 S C 0.109 174.619 174.600 -0.150 0.000 1.114 199 S CA -0.020 58.165 58.200 -0.025 0.000 0.997 199 S CB 1.711 65.029 63.200 0.197 0.000 1.249 199 S HN 0.284 nan 8.310 nan 0.000 0.534 200 G N -0.262 108.199 108.800 -0.566 0.000 2.409 200 G HA2 0.230 4.195 3.960 0.008 0.000 0.231 200 G HA3 0.230 4.195 3.960 0.008 0.000 0.231 200 G C -0.442 174.078 174.900 -0.634 0.000 3.185 200 G CA -0.544 44.245 45.100 -0.517 0.000 0.941 200 G HN 0.642 nan 8.290 nan 0.000 0.556 201 H N 0.457 119.180 119.070 -0.580 0.000 2.800 201 H HA 0.066 4.628 4.556 0.009 0.000 0.257 201 H C 1.782 177.012 175.328 -0.164 0.000 0.967 201 H CA 1.332 57.217 56.048 -0.272 0.000 1.192 201 H CB 0.495 30.129 29.762 -0.213 0.000 1.441 201 H HN 0.799 nan 8.280 nan 0.000 0.461 202 H N -0.190 118.928 119.070 0.081 0.000 2.592 202 H HA 0.347 4.907 4.556 0.008 0.000 0.291 202 H C 0.674 176.001 175.328 -0.002 0.000 1.052 202 H CA -0.058 56.010 56.048 0.034 0.000 1.175 202 H CB 0.090 29.871 29.762 0.031 0.000 1.378 202 H HN 0.093 nan 8.280 nan 0.000 0.576 203 K N 0.130 120.517 120.400 -0.021 0.000 2.608 203 K HA 0.173 4.498 4.320 0.008 0.000 0.209 203 K C 0.774 177.355 176.600 -0.032 0.000 1.369 203 K CA 0.014 56.299 56.287 -0.003 0.000 1.029 203 K CB 0.597 33.089 32.500 -0.014 0.000 1.139 203 K HN 0.167 nan 8.250 nan 0.000 0.623 204 L N 1.050 122.238 121.223 -0.058 0.000 2.349 204 L HA -0.109 4.236 4.340 0.008 0.000 0.220 204 L C 1.797 178.589 176.870 -0.130 0.000 1.130 204 L CA 1.526 56.314 54.840 -0.086 0.000 0.791 204 L CB -0.345 41.660 42.059 -0.090 0.000 0.918 204 L HN 0.230 nan 8.230 nan 0.000 0.444 205 I N -1.832 118.699 120.570 -0.065 0.000 3.883 205 I HA -0.077 4.098 4.170 0.008 0.000 0.305 205 I C 2.286 178.440 176.117 0.062 0.000 1.247 205 I CA 0.218 61.492 61.300 -0.042 0.000 1.350 205 I CB 0.189 38.164 38.000 -0.041 0.000 1.194 205 I HN 0.128 nan 8.210 nan 0.000 0.441 206 E N 1.922 122.149 120.200 0.045 0.000 2.106 206 E HA -0.143 4.212 4.350 0.008 0.000 0.192 206 E C 2.281 178.914 176.600 0.055 0.000 0.984 206 E CA 0.984 57.419 56.400 0.058 0.000 0.806 206 E CB 0.136 29.868 29.700 0.053 0.000 0.750 206 E HN 0.412 nan 8.360 nan 0.000 0.458 207 L N -0.583 120.662 121.223 0.037 0.000 2.191 207 L HA -0.136 4.209 4.340 0.008 0.000 0.212 207 L C 1.658 178.470 176.870 -0.097 0.000 1.103 207 L CA 0.669 55.512 54.840 0.005 0.000 0.769 207 L CB -0.328 41.724 42.059 -0.012 0.000 0.908 207 L HN 0.315 nan 8.230 nan 0.000 0.438 208 W N 0.386 121.480 121.300 -0.343 0.000 3.180 208 W HA -0.012 4.655 4.660 0.011 0.000 0.254 208 W C 2.270 178.693 176.519 -0.161 0.000 1.318 208 W CA 0.241 57.328 57.345 -0.429 0.000 1.608 208 W CB 0.123 29.353 29.460 -0.383 0.000 1.124 208 W HN -0.031 nan 8.180 nan 0.000 0.694 209 K N -0.050 120.411 120.400 0.103 0.000 2.063 209 K HA 0.018 4.343 4.320 0.008 0.000 0.204 209 K C 1.935 178.574 176.600 0.065 0.000 1.039 209 K CA 0.524 56.886 56.287 0.126 0.000 0.957 209 K CB -1.239 31.324 32.500 0.104 0.000 0.764 209 K HN 0.186 nan 8.250 nan 0.000 0.447 210 L N 0.177 121.420 121.223 0.034 0.000 2.051 210 L HA -0.214 4.131 4.340 0.008 0.000 0.214 210 L C 2.234 179.047 176.870 -0.094 0.000 1.076 210 L CA 1.589 56.434 54.840 0.008 0.000 0.758 210 L CB -0.352 41.724 42.059 0.027 0.000 0.890 210 L HN 0.201 nan 8.230 nan 0.000 0.433 211 W N -0.196 120.772 121.300 -0.554 0.000 2.290 211 W HA -0.273 4.393 4.660 0.009 0.000 0.311 211 W C 2.725 178.814 176.519 -0.717 0.000 1.238 211 W CA 2.095 58.807 57.345 -1.056 0.000 1.255 211 W CB -0.338 28.292 29.460 -1.382 0.000 1.145 211 W HN 0.389 nan 8.180 nan 0.000 0.506 212 H N -2.035 117.034 119.070 -0.001 0.000 2.368 212 H HA 0.167 4.727 4.556 0.005 0.000 0.311 212 H C 2.251 177.596 175.328 0.027 0.000 1.042 212 H CA 0.780 56.845 56.048 0.028 0.000 1.377 212 H CB -0.608 29.206 29.762 0.086 0.000 1.473 212 H HN -0.123 nan 8.280 nan 0.000 0.593 213 R N 0.935 121.536 120.500 0.169 0.000 2.244 213 R HA -0.108 4.237 4.340 0.008 0.000 0.252 213 R C 1.705 178.050 176.300 0.075 0.000 1.177 213 R CA 1.059 57.222 56.100 0.106 0.000 1.004 213 R CB -0.376 29.975 30.300 0.085 0.000 0.873 213 R HN 0.418 nan 8.270 nan 0.000 0.469 214 I N -1.327 119.279 120.570 0.060 0.000 4.288 214 I HA 0.034 4.209 4.170 0.008 0.000 0.331 214 I C 1.817 177.974 176.117 0.066 0.000 1.322 214 I CA -0.068 61.266 61.300 0.057 0.000 1.149 214 I CB 0.119 38.155 38.000 0.060 0.000 1.112 214 I HN 0.035 nan 8.210 nan 0.000 0.403 215 E N 1.487 121.730 120.200 0.072 0.000 2.418 215 E HA -0.137 4.218 4.350 0.008 0.000 0.197 215 E C 1.435 178.079 176.600 0.073 0.000 1.026 215 E CA 0.903 57.359 56.400 0.095 0.000 0.862 215 E CB 0.287 30.052 29.700 0.109 0.000 0.799 215 E HN 0.367 nan 8.360 nan 0.000 0.518 216 N N -0.853 117.888 118.700 0.069 0.000 2.454 216 N HA -0.062 4.683 4.740 0.008 0.000 0.177 216 N C 1.646 177.176 175.510 0.034 0.000 1.049 216 N CA 1.331 54.411 53.050 0.051 0.000 0.887 216 N CB -0.029 38.490 38.487 0.054 0.000 1.095 216 N HN 0.225 nan 8.380 nan 0.000 0.446 217 T N -0.679 113.896 114.554 0.035 0.000 2.607 217 T HA -0.167 4.188 4.350 0.008 0.000 0.267 217 T C 1.934 176.642 174.700 0.013 0.000 1.049 217 T CA 1.957 64.072 62.100 0.025 0.000 1.162 217 T CB -1.144 67.741 68.868 0.028 0.000 0.863 217 T HN 0.026 nan 8.240 nan 0.000 0.424 218 V N -0.420 119.499 119.914 0.009 0.000 3.444 218 V HA 0.236 4.361 4.120 0.008 0.000 0.271 218 V C 1.909 177.995 176.094 -0.014 0.000 1.188 218 V CA 0.969 63.264 62.300 -0.008 0.000 1.168 218 V CB -1.091 30.719 31.823 -0.021 0.000 0.810 218 V HN 0.469 nan 8.190 nan 0.000 0.500 219 K N -0.299 120.099 120.400 -0.003 0.000 2.313 219 K HA 0.239 4.564 4.320 0.008 0.000 0.197 219 K C 1.540 178.139 176.600 -0.001 0.000 1.061 219 K CA 0.053 56.337 56.287 -0.005 0.000 0.980 219 K CB 0.139 32.642 32.500 0.005 0.000 0.888 219 K HN 0.236 nan 8.250 nan 0.000 0.502 220 K N 0.786 121.189 120.400 0.004 0.000 2.387 220 K HA 0.100 4.425 4.320 0.008 0.000 0.198 220 K C 0.463 177.064 176.600 0.001 0.000 1.022 220 K CA 0.222 56.512 56.287 0.004 0.000 1.128 220 K CB 0.643 33.148 32.500 0.009 0.000 0.853 220 K HN -0.044 nan 8.250 nan 0.000 0.523 221 R N 0.674 121.172 120.500 -0.003 0.000 2.834 221 R HA 0.153 4.498 4.340 0.008 0.000 0.362 221 R C -1.800 174.492 176.300 -0.013 0.000 1.147 221 R CA -1.154 54.942 56.100 -0.005 0.000 1.125 221 R CB 0.447 30.745 30.300 -0.003 0.000 1.361 221 R HN -0.142 nan 8.270 nan 0.000 0.598 222 P HA -0.207 nan 4.420 nan 0.000 0.218 222 P C -0.089 177.197 177.300 -0.023 0.000 1.152 222 P CA 1.552 64.640 63.100 -0.021 0.000 0.857 222 P CB 0.340 32.029 31.700 -0.018 0.000 0.787 223 D N -2.991 117.399 120.400 -0.017 0.000 2.906 223 D HA 0.343 4.988 4.640 0.008 0.000 0.162 223 D C 1.075 177.367 176.300 -0.013 0.000 1.360 223 D CA 0.133 54.123 54.000 -0.017 0.000 1.565 223 D CB 0.387 41.178 40.800 -0.016 0.000 1.429 223 D HN 0.013 nan 8.370 nan 0.000 0.185 224 L N -2.419 118.798 121.223 -0.009 0.000 2.951 224 L HA 0.398 4.743 4.340 0.008 0.000 0.230 224 L C 0.549 177.417 176.870 -0.004 0.000 0.840 224 L CA -0.665 54.171 54.840 -0.006 0.000 1.377 224 L CB 0.592 42.647 42.059 -0.007 0.000 1.599 224 L HN -0.076 nan 8.230 nan 0.000 0.447 225 I N 0.304 120.872 120.570 -0.003 0.000 3.265 225 I HA 0.106 4.281 4.170 0.008 0.000 0.282 225 I C -0.903 175.213 176.117 -0.002 0.000 1.207 225 I CA -0.285 61.014 61.300 -0.002 0.000 1.449 225 I CB -0.601 37.398 38.000 -0.001 0.000 1.121 225 I HN 0.390 nan 8.210 nan 0.000 0.442 226 P HA -0.286 nan 4.420 nan 0.000 0.222 226 P C 1.426 178.725 177.300 -0.002 0.000 1.155 226 P CA 1.821 64.919 63.100 -0.003 0.000 0.890 226 P CB -0.042 31.654 31.700 -0.006 0.000 0.790 227 K N -1.231 119.168 120.400 -0.002 0.000 2.435 227 K HA 0.024 4.349 4.320 0.008 0.000 0.199 227 K C 1.118 177.719 176.600 0.002 0.000 1.153 227 K CA 0.679 56.967 56.287 0.000 0.000 0.974 227 K CB -0.272 32.228 32.500 0.001 0.000 0.997 227 K HN -0.036 nan 8.250 nan 0.000 0.547 228 D N 1.956 122.357 120.400 0.001 0.000 2.170 228 D HA -0.199 4.446 4.640 0.008 0.000 0.193 228 D C 1.621 177.923 176.300 0.003 0.000 1.004 228 D CA 1.641 55.643 54.000 0.002 0.000 0.860 228 D CB 0.006 40.806 40.800 0.001 0.000 0.931 228 D HN 0.107 nan 8.370 nan 0.000 0.448 229 L N -0.115 121.110 121.223 0.002 0.000 2.156 229 L HA -0.017 4.328 4.340 0.008 0.000 0.208 229 L C 2.032 178.904 176.870 0.003 0.000 1.095 229 L CA 1.413 56.255 54.840 0.003 0.000 0.770 229 L CB -0.600 41.460 42.059 0.002 0.000 0.914 229 L HN 0.004 nan 8.230 nan 0.000 0.439 230 T N -1.245 113.310 114.554 0.003 0.000 3.122 230 T HA 0.084 4.439 4.350 0.008 0.000 0.250 230 T C 1.144 175.847 174.700 0.005 0.000 1.067 230 T CA 0.703 62.805 62.100 0.004 0.000 0.966 230 T CB 0.107 68.977 68.868 0.004 0.000 1.002 230 T HN 0.504 nan 8.240 nan 0.000 0.542 231 E N -0.023 120.180 120.200 0.005 0.000 2.661 231 E HA 0.239 4.594 4.350 0.008 0.000 0.202 231 E C 1.512 178.116 176.600 0.006 0.000 0.911 231 E CA -0.177 56.227 56.400 0.006 0.000 1.581 231 E CB -0.705 28.999 29.700 0.007 0.000 1.667 231 E HN 0.234 nan 8.360 nan 0.000 0.911 232 L N 0.910 122.136 121.223 0.005 0.000 2.217 232 L HA 0.108 4.453 4.340 0.008 0.000 0.211 232 L C 1.706 178.579 176.870 0.005 0.000 1.107 232 L CA 1.434 56.277 54.840 0.005 0.000 0.783 232 L CB -0.174 41.888 42.059 0.005 0.000 0.919 232 L HN 0.214 nan 8.230 nan 0.000 0.442 233 E N -0.685 119.518 120.200 0.005 0.000 2.452 233 E HA -0.038 4.317 4.350 0.008 0.000 0.197 233 E C 1.698 178.300 176.600 0.004 0.000 1.022 233 E CA -0.158 56.244 56.400 0.004 0.000 0.890 233 E CB 0.385 30.088 29.700 0.004 0.000 0.918 233 E HN 0.242 nan 8.360 nan 0.000 0.496 234 K N 1.574 121.977 120.400 0.005 0.000 2.057 234 K HA -0.069 4.256 4.320 0.008 0.000 0.206 234 K C 1.081 177.684 176.600 0.005 0.000 1.050 234 K CA 0.914 57.204 56.287 0.005 0.000 0.935 234 K CB -0.441 32.062 32.500 0.005 0.000 0.715 234 K HN 0.346 nan 8.250 nan 0.000 0.439 235 D N 0.000 120.403 120.400 0.006 0.000 6.856 235 D HA 0.000 4.645 4.640 0.008 0.000 0.175 235 D CA 0.000 54.003 54.000 0.006 0.000 0.868 235 D CB 0.000 40.804 40.800 0.007 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683