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 1vs5_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.299 176.300 -0.001 0.000 1.140 8 M CA 0.000 55.311 55.300 0.018 0.000 0.988 8 M CB 0.000 32.608 32.600 0.013 0.000 1.302 9 L N -0.013 121.198 121.223 -0.021 0.000 2.569 9 L HA 0.574 4.914 4.340 0.000 0.000 0.247 9 L C 1.063 177.900 176.870 -0.055 0.000 1.135 9 L CA -0.092 54.718 54.840 -0.050 0.000 0.812 9 L CB -0.586 41.420 42.059 -0.089 0.000 1.431 9 L HN 0.170 nan 8.230 nan 0.000 0.499 10 K N 0.310 120.665 120.400 -0.075 0.000 2.366 10 K HA -0.077 4.243 4.320 0.000 0.000 0.202 10 K C 1.443 178.010 176.600 -0.055 0.000 1.045 10 K CA 1.560 57.811 56.287 -0.059 0.000 0.934 10 K CB -0.455 32.002 32.500 -0.072 0.000 0.746 10 K HN 0.740 nan 8.250 nan 0.000 0.470 11 A N 1.479 124.234 122.820 -0.108 0.000 2.223 11 A HA 0.076 4.396 4.320 0.000 0.000 0.222 11 A C 1.090 178.608 177.584 -0.111 0.000 1.317 11 A CA 0.545 52.539 52.037 -0.073 0.000 0.985 11 A CB -0.432 18.461 19.000 -0.178 0.000 0.858 11 A HN 0.311 nan 8.150 nan 0.000 0.496 12 G N -1.308 107.454 108.800 -0.064 0.000 4.912 12 G HA2 0.438 4.398 3.960 0.000 0.000 0.307 12 G HA3 0.438 4.398 3.960 0.000 0.000 0.307 12 G C 0.142 175.051 174.900 0.016 0.000 1.381 12 G CA 0.205 45.312 45.100 0.011 0.000 1.057 12 G HN 0.253 nan 8.290 nan 0.000 0.593 13 V N -0.377 119.429 119.914 -0.180 0.000 3.332 13 V HA 0.101 4.221 4.120 0.000 0.000 0.263 13 V C 0.967 176.717 176.094 -0.573 0.000 1.562 13 V CA 0.660 62.811 62.300 -0.247 0.000 1.040 13 V CB -0.119 31.659 31.823 -0.074 0.000 0.857 13 V HN 0.639 nan 8.190 nan 0.000 0.428 14 H N -0.644 118.220 119.070 -0.344 0.000 2.469 14 H HA 0.328 4.884 4.556 -0.000 0.000 0.286 14 H C 1.390 176.587 175.328 -0.220 0.000 1.106 14 H CA -0.859 54.989 56.048 -0.334 0.000 1.055 14 H CB -0.887 28.841 29.762 -0.056 0.000 1.618 14 H HN 0.274 nan 8.280 nan 0.000 0.559 15 F N 0.467 120.451 119.950 0.056 0.000 2.063 15 F HA 0.037 4.564 4.527 -0.000 0.000 0.297 15 F C 1.112 177.053 175.800 0.236 0.000 1.099 15 F CA 0.816 58.898 58.000 0.135 0.000 1.220 15 F CB -1.085 37.970 39.000 0.091 0.000 0.972 15 F HN 0.411 nan 8.300 nan 0.000 0.487 16 G N -2.483 106.693 108.800 0.627 0.000 2.684 16 G HA2 0.551 4.511 3.960 0.000 0.000 0.290 16 G HA3 0.551 4.511 3.960 0.000 0.000 0.290 16 G C -2.291 172.886 174.900 0.462 0.000 1.425 16 G CA -0.398 45.000 45.100 0.497 0.000 0.822 16 G HN 0.591 nan 8.290 nan 0.000 0.482 17 H N -1.264 117.957 119.070 0.252 0.000 2.894 17 H HA 0.492 5.048 4.556 0.000 0.000 0.282 17 H C -1.000 174.445 175.328 0.196 0.000 1.448 17 H CA -0.151 56.009 56.048 0.187 0.000 1.158 17 H CB 1.236 31.079 29.762 0.134 0.000 1.818 17 H HN 0.744 nan 8.280 nan 0.000 0.493 18 Q N 0.638 120.191 119.800 -0.411 0.000 2.779 18 Q HA -0.126 4.214 4.340 0.000 0.000 0.160 18 Q C -0.147 175.827 176.000 -0.043 0.000 1.477 18 Q CA 1.282 56.982 55.803 -0.171 0.000 0.547 18 Q CB -0.717 28.060 28.738 0.064 0.000 0.695 18 Q HN 0.845 nan 8.270 nan 0.000 0.316 19 T N 1.259 115.651 114.554 -0.270 0.000 2.905 19 T HA -0.006 4.344 4.350 0.000 0.000 0.400 19 T C 1.273 175.765 174.700 -0.347 0.000 1.098 19 T CA 0.375 62.226 62.100 -0.414 0.000 1.095 19 T CB 0.400 68.896 68.868 -0.619 0.000 1.281 19 T HN 0.564 nan 8.240 nan 0.000 0.515 20 R N 0.122 120.353 120.500 -0.447 0.000 2.417 20 R HA -0.096 4.244 4.340 0.000 0.000 0.220 20 R C 1.838 178.202 176.300 0.105 0.000 1.128 20 R CA 0.730 56.690 56.100 -0.234 0.000 1.048 20 R CB -1.101 29.051 30.300 -0.248 0.000 0.835 20 R HN 0.641 nan 8.270 nan 0.000 0.483 21 Y N 0.383 120.805 120.300 0.203 0.000 2.181 21 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 21 Y C 1.649 177.848 175.900 0.498 0.000 1.146 21 Y CA 0.272 58.527 58.100 0.259 0.000 1.164 21 Y CB -1.095 37.454 38.460 0.149 0.000 0.982 21 Y HN 0.263 nan 8.280 nan 0.000 0.515 22 W N 1.717 123.176 121.300 0.265 0.000 2.782 22 W HA -0.367 4.293 4.660 -0.000 0.000 0.240 22 W C -0.475 176.087 176.519 0.071 0.000 0.771 22 W CA 0.342 57.763 57.345 0.126 0.000 1.190 22 W CB -1.201 28.300 29.460 0.068 0.000 1.160 22 W HN 0.397 nan 8.180 nan 0.000 0.495 23 N N 0.837 119.153 118.700 -0.639 0.000 2.752 23 N HA 0.240 4.980 4.740 0.000 0.000 0.268 23 N C -2.187 172.577 175.510 -1.243 0.000 1.190 23 N CA -0.784 51.773 53.050 -0.823 0.000 0.897 23 N CB 1.349 39.631 38.487 -0.342 0.000 1.515 23 N HN -0.093 nan 8.380 nan 0.000 0.567 24 P HA -0.255 nan 4.420 nan 0.000 0.219 24 P C 0.580 177.515 177.300 -0.609 0.000 1.149 24 P CA 1.413 63.787 63.100 -1.209 0.000 0.835 24 P CB 0.245 31.599 31.700 -0.576 0.000 0.778 25 K N -1.444 118.683 120.400 -0.456 0.000 2.057 25 K HA -0.007 4.313 4.320 0.000 0.000 0.206 25 K C 0.954 177.410 176.600 -0.239 0.000 1.050 25 K CA 0.826 56.950 56.287 -0.272 0.000 0.935 25 K CB -0.217 32.163 32.500 -0.200 0.000 0.715 25 K HN 0.242 nan 8.250 nan 0.000 0.439 26 M N 1.411 120.865 119.600 -0.243 0.000 2.201 26 M HA 0.108 4.588 4.480 0.000 0.000 0.345 26 M C 0.678 176.898 176.300 -0.132 0.000 1.352 26 M CA 0.354 55.578 55.300 -0.127 0.000 1.218 26 M CB 1.080 33.676 32.600 -0.006 0.000 1.512 26 M HN 0.057 nan 8.290 nan 0.000 0.447 27 K N 2.727 122.988 120.400 -0.232 0.000 2.826 27 K HA 0.217 4.537 4.320 0.000 0.000 0.195 27 K C -1.341 175.113 176.600 -0.244 0.000 1.516 27 K CA -0.002 56.219 56.287 -0.110 0.000 1.213 27 K CB 0.207 32.693 32.500 -0.022 0.000 1.762 27 K HN 0.215 nan 8.250 nan 0.000 0.583 28 P HA -0.080 nan 4.420 nan 0.000 0.229 28 P C -0.422 176.621 177.300 -0.429 0.000 1.150 28 P CA 0.916 63.690 63.100 -0.543 0.000 0.765 28 P CB 0.060 31.321 31.700 -0.733 0.000 0.783 29 F N -0.537 119.415 119.950 0.003 0.000 2.848 29 F HA 0.378 4.905 4.527 0.000 0.000 0.321 29 F C 0.425 176.249 175.800 0.040 0.000 1.281 29 F CA -1.113 56.886 58.000 -0.001 0.000 1.209 29 F CB -0.369 38.619 39.000 -0.021 0.000 1.152 29 F HN -0.211 nan 8.300 nan 0.000 0.521 30 I N 0.365 121.028 120.570 0.156 0.000 2.476 30 I HA 0.146 4.316 4.170 0.000 0.000 0.281 30 I C 0.608 176.869 176.117 0.239 0.000 1.040 30 I CA -0.498 60.917 61.300 0.191 0.000 1.094 30 I CB 1.819 39.906 38.000 0.145 0.000 1.219 30 I HN 0.219 nan 8.210 nan 0.000 0.450 31 F N 4.655 124.691 119.950 0.143 0.000 2.449 31 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 31 F C 1.225 177.080 175.800 0.091 0.000 1.092 31 F CA 0.709 58.780 58.000 0.119 0.000 1.446 31 F CB 0.449 39.529 39.000 0.133 0.000 1.084 31 F HN 0.664 nan 8.300 nan 0.000 0.567 32 G N 0.469 109.451 108.800 0.303 0.000 3.220 32 G HA2 0.211 4.171 3.960 0.000 0.000 0.636 32 G HA3 0.211 4.171 3.960 0.000 0.000 0.636 32 G C -0.682 174.297 174.900 0.132 0.000 1.226 32 G CA -0.855 44.349 45.100 0.174 0.000 1.177 32 G HN 0.460 nan 8.290 nan 0.000 0.527 33 A N 2.846 125.744 122.820 0.130 0.000 2.587 33 A HA 0.643 4.963 4.320 0.000 0.000 0.233 33 A C 0.910 178.494 177.584 0.001 0.000 1.049 33 A CA 1.223 53.316 52.037 0.093 0.000 0.754 33 A CB 0.439 19.468 19.000 0.049 0.000 0.977 33 A HN 1.857 nan 8.150 nan 0.000 0.509 34 R N 2.298 122.777 120.500 -0.035 0.000 2.633 34 R HA 0.170 4.510 4.340 0.000 0.000 0.255 34 R C -1.152 175.100 176.300 -0.081 0.000 1.106 34 R CA -0.123 55.939 56.100 -0.062 0.000 0.959 34 R CB 0.188 30.453 30.300 -0.058 0.000 1.259 34 R HN 1.061 nan 8.270 nan 0.000 0.453 35 N N 3.673 122.320 118.700 -0.088 0.000 2.568 35 N HA -0.264 4.476 4.740 0.000 0.000 0.277 35 N C -0.437 175.009 175.510 -0.107 0.000 1.200 35 N CA 1.036 54.033 53.050 -0.088 0.000 0.702 35 N CB -0.238 38.202 38.487 -0.079 0.000 0.889 35 N HN 0.886 nan 8.380 nan 0.000 0.546 36 K N -2.269 118.051 120.400 -0.133 0.000 11.134 36 K HA -0.252 4.068 4.320 0.000 0.000 0.527 36 K C 0.523 176.956 176.600 -0.278 0.000 0.391 36 K CA 1.917 58.098 56.287 -0.178 0.000 1.928 36 K CB -1.113 31.302 32.500 -0.142 0.000 0.781 36 K HN 0.335 nan 8.250 nan 0.000 1.243 37 V N 2.235 122.001 119.914 -0.247 0.000 3.336 37 V HA 0.341 4.461 4.120 0.000 0.000 0.304 37 V C 0.253 176.175 176.094 -0.287 0.000 1.073 37 V CA -0.104 61.988 62.300 -0.347 0.000 1.074 37 V CB 0.879 32.636 31.823 -0.110 0.000 1.161 37 V HN 0.524 nan 8.190 nan 0.000 0.460 38 H N 3.019 122.107 119.070 0.030 0.000 2.669 38 H HA 0.697 5.253 4.556 -0.000 0.000 0.318 38 H C -0.636 174.779 175.328 0.144 0.000 1.429 38 H CA -1.084 55.004 56.048 0.067 0.000 1.460 38 H CB 0.379 30.187 29.762 0.077 0.000 1.784 38 H HN 0.407 nan 8.280 nan 0.000 0.750 39 I N 0.870 121.647 120.570 0.345 0.000 2.689 39 I HA 0.253 4.423 4.170 0.000 0.000 0.299 39 I C -0.174 176.163 176.117 0.367 0.000 1.059 39 I CA -0.887 60.625 61.300 0.354 0.000 1.055 39 I CB 1.764 39.957 38.000 0.321 0.000 1.243 39 I HN 0.551 nan 8.210 nan 0.000 0.425 40 I N 3.152 123.947 120.570 0.374 0.000 2.281 40 I HA 0.186 4.356 4.170 0.000 0.000 0.293 40 I C 0.526 176.812 176.117 0.281 0.000 1.085 40 I CA -0.599 60.885 61.300 0.306 0.000 1.257 40 I CB -0.098 38.064 38.000 0.270 0.000 1.430 40 I HN 0.493 nan 8.210 nan 0.000 0.489 41 N N 6.779 125.583 118.700 0.173 0.000 2.355 41 N HA -0.070 4.670 4.740 0.000 0.000 0.282 41 N C 0.826 176.240 175.510 -0.160 0.000 1.374 41 N CA 0.369 53.288 53.050 -0.217 0.000 0.929 41 N CB 0.503 38.871 38.487 -0.199 0.000 1.278 41 N HN 0.612 nan 8.380 nan 0.000 0.491 42 L N 1.549 122.678 121.223 -0.156 0.000 2.191 42 L HA -0.102 4.238 4.340 0.000 0.000 0.212 42 L C 1.951 178.850 176.870 0.049 0.000 1.103 42 L CA 0.884 55.787 54.840 0.105 0.000 0.769 42 L CB -0.374 41.838 42.059 0.255 0.000 0.908 42 L HN 0.509 nan 8.230 nan 0.000 0.438 43 E N 0.978 121.081 120.200 -0.161 0.000 2.338 43 E HA -0.201 4.149 4.350 0.000 0.000 0.197 43 E C 1.746 178.344 176.600 -0.005 0.000 1.007 43 E CA 1.065 57.424 56.400 -0.068 0.000 0.849 43 E CB 0.102 29.717 29.700 -0.142 0.000 0.774 43 E HN 0.112 nan 8.360 nan 0.000 0.506 44 K N -1.459 118.937 120.400 -0.008 0.000 2.358 44 K HA 0.189 4.509 4.320 0.000 0.000 0.197 44 K C 0.798 177.411 176.600 0.022 0.000 1.025 44 K CA 0.519 56.847 56.287 0.068 0.000 1.104 44 K CB 0.351 32.957 32.500 0.177 0.000 0.855 44 K HN 0.012 nan 8.250 nan 0.000 0.531 45 T N -1.240 113.324 114.554 0.018 0.000 3.000 45 T HA -0.015 4.335 4.350 0.000 0.000 0.248 45 T C 1.574 176.334 174.700 0.100 0.000 1.034 45 T CA 0.598 62.640 62.100 -0.096 0.000 1.060 45 T CB 0.203 68.984 68.868 -0.144 0.000 0.983 45 T HN 0.060 nan 8.240 nan 0.000 0.482 46 V N 2.998 123.121 119.914 0.350 0.000 2.282 46 V HA -0.083 4.037 4.120 0.000 0.000 0.249 46 V C -0.980 175.300 176.094 0.310 0.000 1.057 46 V CA 1.756 64.340 62.300 0.473 0.000 1.032 46 V CB -1.214 30.753 31.823 0.240 0.000 0.645 46 V HN 0.269 nan 8.190 nan 0.000 0.447 47 P HA -0.110 nan 4.420 nan 0.000 0.216 47 P C 2.208 179.595 177.300 0.145 0.000 1.153 47 P CA 2.081 65.262 63.100 0.135 0.000 0.848 47 P CB -0.257 31.496 31.700 0.088 0.000 0.787 48 M N -2.888 116.759 119.600 0.078 0.000 2.213 48 M HA -0.093 4.387 4.480 0.000 0.000 0.263 48 M C 1.872 178.266 176.300 0.156 0.000 1.062 48 M CA 1.692 57.018 55.300 0.045 0.000 1.105 48 M CB -1.999 30.510 32.600 -0.152 0.000 1.385 48 M HN -0.113 nan 8.290 nan 0.000 0.417 49 F N 2.842 122.891 119.950 0.165 0.000 2.154 49 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 49 F C 2.441 178.349 175.800 0.179 0.000 1.087 49 F CA 1.947 60.078 58.000 0.219 0.000 1.274 49 F CB -0.599 38.475 39.000 0.124 0.000 1.009 49 F HN 0.452 nan 8.300 nan 0.000 0.485 50 N N -1.016 117.879 118.700 0.325 0.000 2.516 50 N HA -0.069 4.671 4.740 0.000 0.000 0.197 50 N C 1.779 177.404 175.510 0.193 0.000 1.064 50 N CA 0.621 53.795 53.050 0.207 0.000 0.866 50 N CB -0.773 37.795 38.487 0.136 0.000 1.255 50 N HN 0.321 nan 8.380 nan 0.000 0.447 51 E N 1.644 121.968 120.200 0.207 0.000 2.136 51 E HA -0.230 4.120 4.350 0.000 0.000 0.202 51 E C 1.885 178.654 176.600 0.283 0.000 1.019 51 E CA 1.847 58.385 56.400 0.231 0.000 0.819 51 E CB -0.106 29.738 29.700 0.241 0.000 0.739 51 E HN 0.445 nan 8.360 nan 0.000 0.458 52 A N 0.830 123.850 122.820 0.333 0.000 1.898 52 A HA -0.135 4.185 4.320 0.000 0.000 0.216 52 A C 2.154 179.844 177.584 0.177 0.000 1.181 52 A CA 1.063 53.342 52.037 0.403 0.000 0.620 52 A CB -0.406 18.892 19.000 0.496 0.000 0.819 52 A HN 0.313 nan 8.150 nan 0.000 0.442 53 L N -0.733 120.583 121.223 0.154 0.000 2.156 53 L HA -0.114 4.226 4.340 0.000 0.000 0.208 53 L C 2.993 179.850 176.870 -0.021 0.000 1.095 53 L CA 1.687 56.545 54.840 0.030 0.000 0.770 53 L CB -1.744 40.356 42.059 0.068 0.000 0.914 53 L HN 0.468 nan 8.230 nan 0.000 0.439 54 A N 0.128 122.969 122.820 0.035 0.000 1.865 54 A HA -0.199 4.121 4.320 0.000 0.000 0.217 54 A C 2.100 179.673 177.584 -0.019 0.000 1.191 54 A CA 1.514 53.566 52.037 0.024 0.000 0.623 54 A CB -0.347 18.697 19.000 0.073 0.000 0.826 54 A HN 0.390 nan 8.150 nan 0.000 0.444 55 E N -0.205 119.974 120.200 -0.035 0.000 2.153 55 E HA -0.157 4.193 4.350 0.000 0.000 0.194 55 E C 1.910 178.393 176.600 -0.196 0.000 0.988 55 E CA 0.811 57.161 56.400 -0.084 0.000 0.811 55 E CB -0.538 29.097 29.700 -0.108 0.000 0.746 55 E HN 0.463 nan 8.360 nan 0.000 0.466 56 L N 2.292 123.328 121.223 -0.312 0.000 2.017 56 L HA -0.153 4.187 4.340 0.000 0.000 0.208 56 L C 2.193 178.955 176.870 -0.179 0.000 1.073 56 L CA 1.586 56.217 54.840 -0.349 0.000 0.745 56 L CB -1.350 40.481 42.059 -0.380 0.000 0.894 56 L HN 0.231 nan 8.230 nan 0.000 0.432 57 N N 0.335 118.964 118.700 -0.118 0.000 2.166 57 N HA -0.254 4.486 4.740 0.000 0.000 0.186 57 N C 1.924 177.402 175.510 -0.053 0.000 1.019 57 N CA 1.482 54.490 53.050 -0.070 0.000 0.856 57 N CB 0.025 38.485 38.487 -0.046 0.000 0.993 57 N HN 0.427 nan 8.380 nan 0.000 0.426 58 K N 0.621 120.991 120.400 -0.051 0.000 2.057 58 K HA -0.113 4.207 4.320 0.000 0.000 0.206 58 K C 2.238 178.818 176.600 -0.033 0.000 1.050 58 K CA 1.458 57.729 56.287 -0.028 0.000 0.935 58 K CB -0.148 32.346 32.500 -0.010 0.000 0.715 58 K HN 0.310 nan 8.250 nan 0.000 0.439 59 I N -1.169 119.367 120.570 -0.057 0.000 2.500 59 I HA 0.084 4.254 4.170 0.000 0.000 0.252 59 I C 2.143 178.234 176.117 -0.043 0.000 1.142 59 I CA 1.161 62.431 61.300 -0.050 0.000 1.451 59 I CB -0.657 37.298 38.000 -0.075 0.000 1.093 59 I HN -0.008 nan 8.210 nan 0.000 0.430 60 A N 1.480 124.266 122.820 -0.057 0.000 2.024 60 A HA -0.189 4.131 4.320 0.000 0.000 0.220 60 A C 2.504 180.077 177.584 -0.018 0.000 1.164 60 A CA 2.219 54.235 52.037 -0.036 0.000 0.643 60 A CB -1.205 17.768 19.000 -0.045 0.000 0.806 60 A HN 0.688 nan 8.150 nan 0.000 0.451 61 S N -0.899 114.789 115.700 -0.020 0.000 2.428 61 S HA -0.051 4.419 4.470 0.000 0.000 0.230 61 S C 1.697 176.294 174.600 -0.006 0.000 1.014 61 S CA 0.949 59.142 58.200 -0.012 0.000 0.957 61 S CB -0.264 62.929 63.200 -0.012 0.000 0.784 61 S HN 0.387 nan 8.310 nan 0.000 0.499 62 R N 1.515 122.011 120.500 -0.006 0.000 2.346 62 R HA 0.255 4.595 4.340 0.000 0.000 0.199 62 R C 0.131 176.434 176.300 0.004 0.000 1.015 62 R CA 0.150 56.249 56.100 -0.001 0.000 1.058 62 R CB -0.855 29.444 30.300 -0.003 0.000 0.921 62 R HN 0.547 nan 8.270 nan 0.000 0.475 63 K N -1.707 118.698 120.400 0.008 0.000 3.069 63 K HA -0.211 4.109 4.320 0.000 0.000 0.267 63 K C 0.729 177.351 176.600 0.036 0.000 1.082 63 K CA 0.526 56.826 56.287 0.022 0.000 0.782 63 K CB -1.846 30.665 32.500 0.018 0.000 1.230 63 K HN 0.457 nan 8.250 nan 0.000 0.488 64 G N 0.637 109.454 108.800 0.028 0.000 2.679 64 G HA2 0.295 4.255 3.960 0.000 0.000 0.202 64 G HA3 0.295 4.255 3.960 0.000 0.000 0.202 64 G C -0.220 174.731 174.900 0.086 0.000 1.566 64 G CA -0.286 44.831 45.100 0.028 0.000 1.074 64 G HN 0.137 nan 8.290 nan 0.000 0.564 65 K N -1.076 119.357 120.400 0.055 0.000 2.477 65 K HA 0.589 4.909 4.320 0.000 0.000 0.255 65 K C -1.571 175.078 176.600 0.082 0.000 0.952 65 K CA -0.734 55.634 56.287 0.134 0.000 0.826 65 K CB 2.659 35.010 32.500 -0.249 0.000 1.331 65 K HN 0.113 nan 8.250 nan 0.000 0.437 66 I N 3.192 123.930 120.570 0.281 0.000 2.610 66 I HA 0.260 4.430 4.170 0.000 0.000 0.289 66 I C -1.448 174.824 176.117 0.259 0.000 1.163 66 I CA -0.787 60.569 61.300 0.092 0.000 1.044 66 I CB 1.771 39.732 38.000 -0.065 0.000 1.251 66 I HN 0.421 nan 8.210 nan 0.000 0.424 67 L N 5.740 127.018 121.223 0.092 0.000 2.319 67 L HA 0.545 4.885 4.340 0.000 0.000 0.281 67 L C -0.724 176.269 176.870 0.204 0.000 1.005 67 L CA -0.525 54.501 54.840 0.311 0.000 0.828 67 L CB 0.404 42.647 42.059 0.306 0.000 1.227 67 L HN 0.225 nan 8.230 nan 0.000 0.415 68 F N 2.590 122.779 119.950 0.399 0.000 2.411 68 F HA 0.462 4.989 4.527 0.000 0.000 0.355 68 F C 0.636 176.652 175.800 0.360 0.000 1.117 68 F CA -0.780 57.455 58.000 0.391 0.000 1.139 68 F CB 1.402 40.617 39.000 0.359 0.000 1.120 68 F HN 0.145 nan 8.300 nan 0.000 0.493 69 V N 2.339 122.472 119.914 0.366 0.000 2.370 69 V HA 0.776 4.896 4.120 0.000 0.000 0.283 69 V C 0.390 176.606 176.094 0.204 0.000 1.023 69 V CA -0.686 61.760 62.300 0.242 0.000 0.857 69 V CB 1.165 32.968 31.823 -0.033 0.000 0.985 69 V HN 0.937 nan 8.190 nan 0.000 0.443 70 G N 1.859 110.800 108.800 0.234 0.000 4.101 70 G HA2 0.215 4.175 3.960 0.000 0.000 0.262 70 G HA3 0.215 4.175 3.960 0.000 0.000 0.262 70 G C 0.414 175.415 174.900 0.169 0.000 1.181 70 G CA -0.001 45.211 45.100 0.188 0.000 0.640 70 G HN 0.577 nan 8.290 nan 0.000 0.467 71 T N 0.166 114.851 114.554 0.219 0.000 2.897 71 T HA -0.090 4.260 4.350 0.000 0.000 0.271 71 T C 1.526 176.275 174.700 0.081 0.000 1.084 71 T CA 0.847 63.068 62.100 0.201 0.000 1.123 71 T CB -0.038 69.030 68.868 0.334 0.000 0.865 71 T HN 0.365 nan 8.240 nan 0.000 0.496 72 K N 1.384 121.784 120.400 0.001 0.000 2.527 72 K HA 0.028 4.348 4.320 0.000 0.000 0.278 72 K C 1.267 177.814 176.600 -0.088 0.000 0.981 72 K CA -0.069 56.115 56.287 -0.171 0.000 1.009 72 K CB 0.479 32.884 32.500 -0.158 0.000 0.895 72 K HN -0.117 nan 8.250 nan 0.000 0.493 73 R N 3.746 124.189 120.500 -0.095 0.000 2.082 73 R HA -0.090 4.250 4.340 0.000 0.000 0.234 73 R C 1.254 177.537 176.300 -0.028 0.000 1.136 73 R CA 2.303 58.366 56.100 -0.060 0.000 0.935 73 R CB -0.909 29.366 30.300 -0.041 0.000 0.842 73 R HN 0.708 nan 8.270 nan 0.000 0.430 74 A N -1.095 121.712 122.820 -0.022 0.000 2.263 74 A HA 0.259 4.579 4.320 0.000 0.000 0.205 74 A C 1.482 179.073 177.584 0.012 0.000 1.226 74 A CA 1.242 53.278 52.037 -0.002 0.000 0.810 74 A CB -0.580 18.419 19.000 -0.003 0.000 0.784 74 A HN 0.511 nan 8.150 nan 0.000 0.486 75 A N -2.214 120.616 122.820 0.017 0.000 2.377 75 A HA 0.358 4.678 4.320 0.000 0.000 0.209 75 A C 1.861 179.492 177.584 0.078 0.000 1.359 75 A CA 0.994 53.062 52.037 0.051 0.000 1.026 75 A CB -0.490 18.546 19.000 0.060 0.000 1.224 75 A HN 0.386 nan 8.150 nan 0.000 0.528 76 S N 0.665 116.395 115.700 0.049 0.000 2.406 76 S HA -0.215 4.255 4.470 0.000 0.000 0.211 76 S C 1.961 176.640 174.600 0.130 0.000 1.045 76 S CA 2.033 60.276 58.200 0.072 0.000 1.058 76 S CB -0.363 62.802 63.200 -0.058 0.000 1.044 76 S HN 0.556 nan 8.310 nan 0.000 0.413 77 E N 1.254 121.514 120.200 0.099 0.000 2.187 77 E HA -0.116 4.234 4.350 0.000 0.000 0.199 77 E C 0.744 177.395 176.600 0.085 0.000 1.004 77 E CA 1.503 57.965 56.400 0.105 0.000 0.813 77 E CB -0.431 29.312 29.700 0.072 0.000 0.736 77 E HN 0.460 nan 8.360 nan 0.000 0.468 78 A N -0.070 122.790 122.820 0.067 0.000 3.293 78 A HA 0.475 4.795 4.320 0.000 0.000 0.282 78 A C 0.585 178.193 177.584 0.041 0.000 1.394 78 A CA 0.079 52.140 52.037 0.040 0.000 1.118 78 A CB 0.472 19.490 19.000 0.030 0.000 1.133 78 A HN 0.202 nan 8.150 nan 0.000 0.627 79 V N 0.180 120.123 119.914 0.048 0.000 3.119 79 V HA -0.035 4.085 4.120 0.000 0.000 0.245 79 V C 1.932 177.922 176.094 -0.173 0.000 1.598 79 V CA 1.275 63.587 62.300 0.021 0.000 1.116 79 V CB -0.072 31.870 31.823 0.200 0.000 0.981 79 V HN 0.745 nan 8.190 nan 0.000 0.430 80 K N -0.016 120.301 120.400 -0.138 0.000 2.032 80 K HA -0.223 4.097 4.320 0.000 0.000 0.209 80 K C 1.418 177.736 176.600 -0.470 0.000 1.048 80 K CA 2.317 58.284 56.287 -0.533 0.000 0.927 80 K CB -0.624 31.814 32.500 -0.103 0.000 0.712 80 K HN 0.391 nan 8.250 nan 0.000 0.441 81 D N 1.010 121.259 120.400 -0.253 0.000 2.315 81 D HA -0.114 4.526 4.640 0.000 0.000 0.211 81 D C 1.680 177.815 176.300 -0.276 0.000 0.977 81 D CA 1.357 55.228 54.000 -0.215 0.000 0.894 81 D CB 0.039 40.762 40.800 -0.128 0.000 0.910 81 D HN 0.478 nan 8.370 nan 0.000 0.490 82 A N -0.469 122.127 122.820 -0.372 0.000 2.014 82 A HA 0.475 4.795 4.320 0.000 0.000 0.210 82 A C 1.966 179.123 177.584 -0.712 0.000 1.188 82 A CA 1.017 52.776 52.037 -0.463 0.000 0.731 82 A CB 0.088 18.818 19.000 -0.450 0.000 0.858 82 A HN 0.211 nan 8.150 nan 0.000 0.464 83 A N -0.536 121.772 122.820 -0.853 0.000 1.944 83 A HA 0.353 4.673 4.320 0.000 0.000 0.209 83 A C 1.996 179.218 177.584 -0.603 0.000 1.328 83 A CA 0.756 52.293 52.037 -0.833 0.000 0.693 83 A CB -0.770 17.732 19.000 -0.830 0.000 0.994 83 A HN 0.502 nan 8.150 nan 0.000 0.485 84 L N 0.092 120.810 121.223 -0.840 0.000 1.989 84 L HA -0.168 4.172 4.340 0.000 0.000 0.211 84 L C 2.484 179.174 176.870 -0.300 0.000 1.071 84 L CA 2.396 56.923 54.840 -0.521 0.000 0.749 84 L CB -0.304 41.464 42.059 -0.485 0.000 0.890 84 L HN 0.338 nan 8.230 nan 0.000 0.431 85 S N -0.907 114.623 115.700 -0.283 0.000 2.353 85 S HA -0.279 4.191 4.470 0.000 0.000 0.222 85 S C 1.955 176.452 174.600 -0.172 0.000 1.035 85 S CA 1.528 59.615 58.200 -0.189 0.000 1.025 85 S CB -0.907 62.190 63.200 -0.171 0.000 0.902 85 S HN 0.754 nan 8.310 nan 0.000 0.440 86 C N 1.830 121.007 119.300 -0.205 0.000 2.485 86 C HA 0.067 4.527 4.460 0.000 0.000 0.283 86 C C 0.446 175.353 174.990 -0.138 0.000 1.478 86 C CA 0.147 59.072 59.018 -0.155 0.000 1.741 86 C CB -2.174 25.469 27.740 -0.162 0.000 1.675 86 C HN 0.713 nan 8.230 nan 0.000 0.573 87 D N 0.221 120.517 120.400 -0.174 0.000 3.908 87 D HA -0.132 4.508 4.640 0.000 0.000 0.237 87 D C -0.096 176.077 176.300 -0.211 0.000 1.091 87 D CA 1.156 55.050 54.000 -0.177 0.000 1.147 87 D CB -0.534 40.189 40.800 -0.129 0.000 0.857 87 D HN 0.813 nan 8.370 nan 0.000 0.410 88 Q N 0.267 119.892 119.800 -0.292 0.000 2.389 88 Q HA 0.655 4.995 4.340 0.000 0.000 0.430 88 Q C -0.905 174.664 176.000 -0.719 0.000 0.548 88 Q CA -0.641 54.909 55.803 -0.421 0.000 0.974 88 Q CB 0.809 29.605 28.738 0.097 0.000 1.259 88 Q HN 0.248 nan 8.270 nan 0.000 0.307 89 F N 0.763 120.921 119.950 0.346 0.000 2.601 89 F HA 0.729 5.256 4.527 0.000 0.000 0.309 89 F C -0.907 175.314 175.800 0.703 0.000 1.089 89 F CA -0.877 57.393 58.000 0.450 0.000 0.940 89 F CB 1.816 40.995 39.000 0.298 0.000 1.273 89 F HN 0.450 nan 8.300 nan 0.000 0.450 90 F N -0.953 119.267 119.950 0.450 0.000 2.725 90 F HA 0.787 5.314 4.527 -0.000 0.000 0.309 90 F C -2.177 173.831 175.800 0.345 0.000 1.132 90 F CA -1.343 56.913 58.000 0.426 0.000 0.957 90 F CB 1.663 40.861 39.000 0.329 0.000 1.286 90 F HN 0.174 nan 8.300 nan 0.000 0.440 91 V N 2.891 122.947 119.914 0.235 0.000 2.380 91 V HA 0.137 4.257 4.120 0.000 0.000 0.268 91 V C -0.259 175.956 176.094 0.201 0.000 1.008 91 V CA -0.762 61.609 62.300 0.119 0.000 0.823 91 V CB 0.753 32.796 31.823 0.366 0.000 1.053 91 V HN 0.810 nan 8.190 nan 0.000 0.446 92 N N 1.139 119.893 118.700 0.090 0.000 2.515 92 N HA 0.014 4.754 4.740 0.000 0.000 0.191 92 N C 0.241 175.815 175.510 0.107 0.000 1.182 92 N CA 0.531 53.690 53.050 0.181 0.000 0.879 92 N CB -0.067 38.555 38.487 0.225 0.000 0.984 92 N HN 0.717 nan 8.380 nan 0.000 0.453 93 H N -0.553 118.573 119.070 0.095 0.000 2.927 93 H HA 0.456 5.012 4.556 0.000 0.000 0.316 93 H C -0.207 175.211 175.328 0.149 0.000 1.403 93 H CA -1.051 55.059 56.048 0.102 0.000 1.288 93 H CB 0.830 30.616 29.762 0.040 0.000 1.944 93 H HN -0.110 nan 8.280 nan 0.000 0.629 94 R N 1.018 121.677 120.500 0.265 0.000 2.638 94 R HA -0.124 4.216 4.340 0.000 0.000 0.351 94 R C -0.748 175.676 176.300 0.207 0.000 0.871 94 R CA 0.104 56.321 56.100 0.195 0.000 1.091 94 R CB -1.034 29.351 30.300 0.141 0.000 0.900 94 R HN 0.443 nan 8.270 nan 0.000 0.405 95 W N 4.522 125.836 121.300 0.023 0.000 2.397 95 W HA -0.008 4.652 4.660 0.000 0.000 0.327 95 W C 0.405 176.921 176.519 -0.004 0.000 1.421 95 W CA 0.096 57.448 57.345 0.012 0.000 1.288 95 W CB 0.368 29.825 29.460 -0.004 0.000 1.312 95 W HN 0.409 nan 8.180 nan 0.000 0.559 96 L N 4.033 125.159 121.223 -0.162 0.000 2.473 96 L HA 0.139 4.479 4.340 0.000 0.000 0.265 96 L C 1.181 178.007 176.870 -0.075 0.000 1.243 96 L CA 0.439 55.196 54.840 -0.139 0.000 0.822 96 L CB -0.626 41.293 42.059 -0.233 0.000 1.101 96 L HN 0.601 nan 8.230 nan 0.000 0.507 97 G N -0.467 108.306 108.800 -0.045 0.000 2.696 97 G HA2 0.460 4.420 3.960 0.000 0.000 0.329 97 G HA3 0.460 4.420 3.960 0.000 0.000 0.329 97 G C 0.589 175.474 174.900 -0.024 0.000 0.973 97 G CA 0.355 45.458 45.100 0.005 0.000 1.257 97 G HN 1.076 nan 8.290 nan 0.000 0.456 98 G N 2.562 111.356 108.800 -0.010 0.000 2.148 98 G HA2 -0.204 3.756 3.960 0.000 0.000 0.157 98 G HA3 -0.204 3.756 3.960 0.000 0.000 0.157 98 G C 1.023 175.888 174.900 -0.057 0.000 1.012 98 G CA 0.235 45.333 45.100 -0.004 0.000 0.677 98 G HN 1.155 nan 8.290 nan 0.000 0.506 99 M N -1.322 118.140 119.600 -0.230 0.000 2.691 99 M HA 0.664 5.144 4.480 0.000 0.000 0.227 99 M C 1.447 177.739 176.300 -0.014 0.000 1.120 99 M CA 1.074 56.222 55.300 -0.253 0.000 1.034 99 M CB 0.091 32.330 32.600 -0.602 0.000 1.675 99 M HN 0.129 nan 8.290 nan 0.000 0.514 100 L N -1.336 119.940 121.223 0.087 0.000 3.076 100 L HA 0.271 4.611 4.340 0.000 0.000 0.271 100 L C 1.801 178.766 176.870 0.158 0.000 1.152 100 L CA 0.659 55.620 54.840 0.200 0.000 0.996 100 L CB 0.886 43.188 42.059 0.406 0.000 1.453 100 L HN 0.449 nan 8.230 nan 0.000 0.571 101 T N -2.115 112.526 114.554 0.145 0.000 3.182 101 T HA 0.053 4.403 4.350 0.000 0.000 0.244 101 T C 1.136 175.905 174.700 0.115 0.000 0.981 101 T CA 0.358 62.523 62.100 0.109 0.000 1.182 101 T CB -0.059 68.859 68.868 0.085 0.000 1.043 101 T HN 0.044 nan 8.240 nan 0.000 0.424 102 N N 0.373 119.126 118.700 0.088 0.000 2.362 102 N HA 0.066 4.806 4.740 0.000 0.000 0.211 102 N C 0.854 176.408 175.510 0.073 0.000 1.170 102 N CA -0.191 52.895 53.050 0.061 0.000 0.828 102 N CB -0.743 37.750 38.487 0.011 0.000 1.034 102 N HN 0.596 nan 8.380 nan 0.000 0.475 103 W N 1.612 122.881 121.300 -0.052 0.000 2.292 103 W HA -0.314 4.346 4.660 0.000 0.000 0.304 103 W C 1.665 178.155 176.519 -0.049 0.000 1.228 103 W CA 1.885 59.191 57.345 -0.064 0.000 1.241 103 W CB 0.145 29.570 29.460 -0.057 0.000 1.142 103 W HN 0.125 nan 8.180 nan 0.000 0.520 104 K N -1.501 119.034 120.400 0.226 0.000 2.032 104 K HA -0.303 4.017 4.320 0.000 0.000 0.218 104 K C 2.114 178.659 176.600 -0.093 0.000 1.054 104 K CA 2.396 58.754 56.287 0.118 0.000 0.941 104 K CB -1.275 31.285 32.500 0.101 0.000 0.720 104 K HN 0.125 nan 8.250 nan 0.000 0.449 105 T N 0.208 114.701 114.554 -0.102 0.000 3.043 105 T HA 0.003 4.353 4.350 0.000 0.000 0.263 105 T C 1.764 176.327 174.700 -0.228 0.000 1.094 105 T CA 0.413 62.431 62.100 -0.136 0.000 1.127 105 T CB 0.005 68.821 68.868 -0.085 0.000 0.905 105 T HN 0.013 nan 8.240 nan 0.000 0.490 106 V N 2.992 122.716 119.914 -0.315 0.000 2.307 106 V HA -0.155 3.965 4.120 0.000 0.000 0.245 106 V C 2.689 178.454 176.094 -0.548 0.000 1.045 106 V CA 2.169 64.228 62.300 -0.401 0.000 1.024 106 V CB -0.800 30.761 31.823 -0.437 0.000 0.651 106 V HN 0.594 nan 8.190 nan 0.000 0.449 107 R N 0.705 120.660 120.500 -0.907 0.000 2.139 107 R HA -0.247 4.093 4.340 0.000 0.000 0.243 107 R C 2.042 178.082 176.300 -0.434 0.000 1.145 107 R CA 1.776 57.328 56.100 -0.913 0.000 0.976 107 R CB -0.604 28.886 30.300 -1.351 0.000 0.866 107 R HN 0.419 nan 8.270 nan 0.000 0.449 108 Q N 0.978 120.580 119.800 -0.330 0.000 2.197 108 Q HA -0.110 4.230 4.340 0.000 0.000 0.207 108 Q C 2.159 178.062 176.000 -0.162 0.000 0.984 108 Q CA 2.025 57.712 55.803 -0.193 0.000 0.869 108 Q CB -0.305 28.344 28.738 -0.149 0.000 0.906 108 Q HN 0.458 nan 8.270 nan 0.000 0.426 109 S N 0.596 116.183 115.700 -0.189 0.000 2.387 109 S HA 0.014 4.484 4.470 0.000 0.000 0.226 109 S C 2.062 176.583 174.600 -0.132 0.000 1.026 109 S CA 0.518 58.630 58.200 -0.146 0.000 0.972 109 S CB -0.145 62.963 63.200 -0.154 0.000 0.814 109 S HN 0.333 nan 8.310 nan 0.000 0.477 110 I N 1.837 122.308 120.570 -0.164 0.000 2.264 110 I HA -0.238 3.932 4.170 0.000 0.000 0.248 110 I C 2.495 178.568 176.117 -0.074 0.000 1.111 110 I CA 1.187 62.418 61.300 -0.116 0.000 1.382 110 I CB -0.386 37.540 38.000 -0.125 0.000 1.060 110 I HN 0.262 nan 8.210 nan 0.000 0.418 111 K N 1.593 121.945 120.400 -0.081 0.000 1.991 111 K HA -0.263 4.057 4.320 0.000 0.000 0.212 111 K C 2.418 178.995 176.600 -0.038 0.000 1.049 111 K CA 1.817 58.074 56.287 -0.049 0.000 0.932 111 K CB -0.185 32.284 32.500 -0.051 0.000 0.717 111 K HN 0.129 nan 8.250 nan 0.000 0.441 112 R N 0.905 121.377 120.500 -0.047 0.000 2.105 112 R HA -0.128 4.212 4.340 0.000 0.000 0.239 112 R C 2.514 178.796 176.300 -0.030 0.000 1.135 112 R CA 1.395 57.474 56.100 -0.036 0.000 0.967 112 R CB -0.339 29.937 30.300 -0.040 0.000 0.861 112 R HN 0.380 nan 8.270 nan 0.000 0.442 113 L N 0.836 122.036 121.223 -0.039 0.000 2.042 113 L HA -0.251 4.089 4.340 0.000 0.000 0.210 113 L C 1.963 178.822 176.870 -0.019 0.000 1.076 113 L CA 1.598 56.418 54.840 -0.033 0.000 0.749 113 L CB -0.245 41.789 42.059 -0.042 0.000 0.893 113 L HN 0.173 nan 8.230 nan 0.000 0.432 114 K N 0.720 121.110 120.400 -0.016 0.000 1.969 114 K HA -0.232 4.088 4.320 0.000 0.000 0.216 114 K C 1.690 178.287 176.600 -0.004 0.000 1.048 114 K CA 2.223 58.507 56.287 -0.006 0.000 0.948 114 K CB -1.002 31.498 32.500 -0.001 0.000 0.726 114 K HN 0.631 nan 8.250 nan 0.000 0.442 115 D N 0.867 121.264 120.400 -0.005 0.000 2.265 115 D HA -0.172 4.468 4.640 0.000 0.000 0.208 115 D C 2.006 178.307 176.300 0.001 0.000 0.977 115 D CA 0.761 54.761 54.000 -0.001 0.000 0.871 115 D CB -0.442 40.356 40.800 -0.003 0.000 0.925 115 D HN 0.110 nan 8.370 nan 0.000 0.485 116 L N -0.048 121.173 121.223 -0.003 0.000 2.093 116 L HA -0.140 4.200 4.340 0.000 0.000 0.208 116 L C 2.325 179.199 176.870 0.006 0.000 1.085 116 L CA 1.418 56.258 54.840 0.001 0.000 0.755 116 L CB -0.186 41.868 42.059 -0.007 0.000 0.904 116 L HN 0.081 nan 8.230 nan 0.000 0.435 117 E N -0.621 119.579 120.200 -0.000 0.000 2.017 117 E HA -0.239 4.111 4.350 0.000 0.000 0.193 117 E C 1.936 178.532 176.600 -0.005 0.000 0.997 117 E CA 1.975 58.373 56.400 -0.003 0.000 0.804 117 E CB -0.321 29.375 29.700 -0.006 0.000 0.757 117 E HN 0.562 nan 8.360 nan 0.000 0.448 118 T N 0.092 114.644 114.554 -0.004 0.000 2.822 118 T HA -0.240 4.110 4.350 0.000 0.000 0.270 118 T C 1.801 176.503 174.700 0.004 0.000 1.064 118 T CA 1.013 63.109 62.100 -0.006 0.000 1.131 118 T CB -0.193 68.675 68.868 -0.000 0.000 0.858 118 T HN 0.019 nan 8.240 nan 0.000 0.483 119 Q N 1.624 121.438 119.800 0.024 0.000 2.045 119 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 119 Q C 2.930 178.985 176.000 0.093 0.000 0.991 119 Q CA 2.272 58.113 55.803 0.064 0.000 0.851 119 Q CB -0.719 28.059 28.738 0.067 0.000 0.911 119 Q HN 0.867 nan 8.270 nan 0.000 0.418 120 S N 0.362 116.086 115.700 0.040 0.000 2.414 120 S HA -0.156 4.314 4.470 0.000 0.000 0.227 120 S C 1.898 176.350 174.600 -0.247 0.000 1.022 120 S CA 0.891 59.060 58.200 -0.052 0.000 0.958 120 S CB -0.217 62.964 63.200 -0.031 0.000 0.797 120 S HN 0.322 nan 8.310 nan 0.000 0.493 121 Q N 1.926 121.646 119.800 -0.133 0.000 1.954 121 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 121 Q C 0.158 176.041 176.000 -0.194 0.000 1.026 121 Q CA 2.309 58.030 55.803 -0.137 0.000 0.881 121 Q CB -0.631 28.066 28.738 -0.067 0.000 0.977 121 Q HN 0.574 nan 8.270 nan 0.000 0.416 122 D N -2.447 117.880 120.400 -0.122 0.000 2.507 122 D HA 0.289 4.929 4.640 0.000 0.000 0.280 122 D C 0.819 177.088 176.300 -0.052 0.000 1.219 122 D CA 0.476 54.421 54.000 -0.091 0.000 1.085 122 D CB 0.394 41.186 40.800 -0.014 0.000 1.134 122 D HN 0.373 nan 8.370 nan 0.000 0.583 123 G N -1.188 107.673 108.800 0.103 0.000 2.708 123 G HA2 -0.181 3.779 3.960 0.000 0.000 0.210 123 G HA3 -0.181 3.779 3.960 0.000 0.000 0.210 123 G C 1.249 176.408 174.900 0.432 0.000 1.141 123 G CA 1.069 46.396 45.100 0.380 0.000 0.788 123 G HN 0.446 nan 8.290 nan 0.000 0.531 124 T N 0.405 115.117 114.554 0.262 0.000 3.139 124 T HA -0.043 4.307 4.350 0.000 0.000 0.267 124 T C 1.819 176.668 174.700 0.248 0.000 1.164 124 T CA 1.032 63.243 62.100 0.185 0.000 1.075 124 T CB -0.544 68.385 68.868 0.101 0.000 0.904 124 T HN 0.558 nan 8.240 nan 0.000 0.540 125 F N -0.320 119.628 119.950 -0.003 0.000 2.473 125 F HA 0.347 4.874 4.527 0.000 0.000 0.294 125 F C 1.392 177.190 175.800 -0.004 0.000 1.103 125 F CA -0.188 57.810 58.000 -0.004 0.000 1.442 125 F CB -0.280 38.718 39.000 -0.003 0.000 1.097 125 F HN 0.082 nan 8.300 nan 0.000 0.547 126 D N 2.348 122.389 120.400 -0.600 0.000 2.519 126 D HA 0.052 4.692 4.640 0.000 0.000 0.238 126 D C -0.121 176.041 176.300 -0.230 0.000 1.192 126 D CA -0.191 53.434 54.000 -0.625 0.000 0.835 126 D CB -0.292 40.097 40.800 -0.685 0.000 0.975 126 D HN 0.522 nan 8.370 nan 0.000 0.490 127 K N 0.004 120.331 120.400 -0.121 0.000 2.118 127 K HA 0.449 4.769 4.320 0.000 0.000 0.254 127 K C -0.201 176.365 176.600 -0.057 0.000 0.961 127 K CA -0.956 55.296 56.287 -0.058 0.000 0.876 127 K CB 1.556 34.049 32.500 -0.011 0.000 1.077 127 K HN -0.122 nan 8.250 nan 0.000 0.440 128 L N 0.817 122.014 121.223 -0.043 0.000 0.588 128 L HA -0.187 4.153 4.340 0.000 0.000 0.356 128 L C 0.162 177.003 176.870 -0.048 0.000 0.994 128 L CA 1.531 56.349 54.840 -0.037 0.000 1.223 128 L CB -1.554 40.489 42.059 -0.026 0.000 0.021 128 L HN 1.255 nan 8.230 nan 0.000 0.092 129 T N 0.729 115.260 114.554 -0.038 0.000 2.906 129 T HA 0.011 4.361 4.350 0.000 0.000 0.329 129 T C 1.456 176.128 174.700 -0.048 0.000 1.091 129 T CA 0.472 62.548 62.100 -0.039 0.000 1.127 129 T CB 0.460 69.311 68.868 -0.028 0.000 1.035 129 T HN 0.575 nan 8.240 nan 0.000 0.547 130 K N 1.758 122.127 120.400 -0.051 0.000 2.152 130 K HA -0.120 4.200 4.320 0.000 0.000 0.206 130 K C 2.078 178.655 176.600 -0.037 0.000 1.048 130 K CA 1.389 57.642 56.287 -0.055 0.000 0.933 130 K CB -0.441 32.030 32.500 -0.049 0.000 0.721 130 K HN 0.754 nan 8.250 nan 0.000 0.447 131 K N 1.620 122.003 120.400 -0.028 0.000 2.025 131 K HA -0.192 4.128 4.320 0.000 0.000 0.207 131 K C 2.030 178.620 176.600 -0.017 0.000 1.049 131 K CA 1.465 57.741 56.287 -0.019 0.000 0.933 131 K CB 0.033 32.523 32.500 -0.016 0.000 0.714 131 K HN -0.003 nan 8.250 nan 0.000 0.438 132 E N 0.975 121.163 120.200 -0.020 0.000 2.033 132 E HA -0.207 4.143 4.350 0.000 0.000 0.199 132 E C 1.717 178.309 176.600 -0.013 0.000 1.011 132 E CA 2.109 58.499 56.400 -0.017 0.000 0.815 132 E CB -0.517 29.172 29.700 -0.019 0.000 0.755 132 E HN 0.362 nan 8.360 nan 0.000 0.451 133 A N 0.453 123.261 122.820 -0.019 0.000 1.927 133 A HA -0.236 4.084 4.320 0.000 0.000 0.220 133 A C 2.412 179.998 177.584 0.003 0.000 1.185 133 A CA 2.003 54.035 52.037 -0.008 0.000 0.639 133 A CB -0.983 18.000 19.000 -0.027 0.000 0.820 133 A HN 0.374 nan 8.150 nan 0.000 0.451 134 L N -1.350 119.871 121.223 -0.004 0.000 2.017 134 L HA -0.227 4.113 4.340 0.000 0.000 0.208 134 L C 2.931 179.801 176.870 0.001 0.000 1.073 134 L CA 1.740 56.581 54.840 0.001 0.000 0.745 134 L CB -0.566 41.492 42.059 -0.003 0.000 0.894 134 L HN 0.412 nan 8.230 nan 0.000 0.432 135 M N -0.649 118.949 119.600 -0.003 0.000 2.159 135 M HA -0.182 4.298 4.480 0.000 0.000 0.263 135 M C 2.410 178.708 176.300 -0.004 0.000 1.063 135 M CA 1.699 56.997 55.300 -0.004 0.000 1.110 135 M CB -0.504 32.092 32.600 -0.006 0.000 1.374 135 M HN 0.226 nan 8.290 nan 0.000 0.411 136 R N -0.121 120.378 120.500 -0.001 0.000 2.093 136 R HA -0.035 4.305 4.340 0.000 0.000 0.224 136 R C 2.317 178.620 176.300 0.004 0.000 1.101 136 R CA 1.807 57.908 56.100 0.001 0.000 0.979 136 R CB -0.799 29.504 30.300 0.005 0.000 0.877 136 R HN 0.478 nan 8.270 nan 0.000 0.441 137 T N -0.710 113.850 114.554 0.010 0.000 2.915 137 T HA -0.061 4.289 4.350 0.000 0.000 0.269 137 T C 1.899 176.601 174.700 0.003 0.000 1.071 137 T CA 0.627 62.735 62.100 0.013 0.000 1.132 137 T CB -0.123 68.760 68.868 0.024 0.000 0.878 137 T HN 0.159 nan 8.240 nan 0.000 0.479 138 R N 0.910 121.409 120.500 -0.001 0.000 2.105 138 R HA -0.063 4.277 4.340 0.000 0.000 0.239 138 R C 2.635 178.927 176.300 -0.014 0.000 1.135 138 R CA 1.609 57.705 56.100 -0.006 0.000 0.967 138 R CB -0.259 30.038 30.300 -0.005 0.000 0.861 138 R HN 0.608 nan 8.270 nan 0.000 0.442 139 E N 0.682 120.873 120.200 -0.015 0.000 2.153 139 E HA -0.173 4.177 4.350 0.000 0.000 0.194 139 E C 1.922 178.505 176.600 -0.029 0.000 0.988 139 E CA 0.748 57.133 56.400 -0.024 0.000 0.811 139 E CB 0.053 29.740 29.700 -0.023 0.000 0.746 139 E HN 0.294 nan 8.360 nan 0.000 0.466 140 L N 0.745 121.955 121.223 -0.021 0.000 2.017 140 L HA -0.219 4.121 4.340 0.000 0.000 0.208 140 L C 2.347 179.196 176.870 -0.035 0.000 1.073 140 L CA 1.558 56.384 54.840 -0.024 0.000 0.745 140 L CB -0.513 41.540 42.059 -0.010 0.000 0.894 140 L HN 0.203 nan 8.230 nan 0.000 0.432 141 E N 0.380 120.562 120.200 -0.030 0.000 2.070 141 E HA -0.275 4.075 4.350 0.000 0.000 0.197 141 E C 2.100 178.659 176.600 -0.068 0.000 1.004 141 E CA 1.496 57.873 56.400 -0.039 0.000 0.805 141 E CB -0.150 29.536 29.700 -0.024 0.000 0.744 141 E HN 0.540 nan 8.360 nan 0.000 0.451 142 K N 0.744 121.107 120.400 -0.062 0.000 2.005 142 K HA -0.025 4.295 4.320 0.000 0.000 0.206 142 K C 2.402 178.944 176.600 -0.097 0.000 1.044 142 K CA 0.825 57.065 56.287 -0.078 0.000 0.942 142 K CB -0.231 32.236 32.500 -0.053 0.000 0.727 142 K HN 0.046 nan 8.250 nan 0.000 0.439 143 L N 1.668 122.845 121.223 -0.077 0.000 1.955 143 L HA -0.208 4.132 4.340 0.000 0.000 0.213 143 L C 2.198 179.015 176.870 -0.088 0.000 1.072 143 L CA 1.535 56.328 54.840 -0.080 0.000 0.755 143 L CB -0.636 41.386 42.059 -0.062 0.000 0.888 143 L HN 0.255 nan 8.230 nan 0.000 0.432 144 E N -0.315 119.842 120.200 -0.072 0.000 2.455 144 E HA -0.198 4.152 4.350 0.000 0.000 0.202 144 E C 1.529 178.067 176.600 -0.102 0.000 1.045 144 E CA 0.684 57.045 56.400 -0.065 0.000 0.872 144 E CB -0.210 29.466 29.700 -0.040 0.000 0.792 144 E HN 0.541 nan 8.360 nan 0.000 0.542 145 N N -0.237 118.368 118.700 -0.157 0.000 2.513 145 N HA -0.076 4.664 4.740 0.000 0.000 0.196 145 N C 1.803 177.137 175.510 -0.293 0.000 1.041 145 N CA 0.684 53.566 53.050 -0.279 0.000 0.916 145 N CB 0.318 38.572 38.487 -0.389 0.000 1.172 145 N HN 0.026 nan 8.380 nan 0.000 0.444 146 S N 0.085 115.654 115.700 -0.219 0.000 2.481 146 S HA 0.060 4.530 4.470 0.000 0.000 0.231 146 S C 1.440 175.956 174.600 -0.140 0.000 0.996 146 S CA 0.659 58.773 58.200 -0.144 0.000 0.942 146 S CB 0.028 63.163 63.200 -0.107 0.000 0.768 146 S HN 0.311 nan 8.310 nan 0.000 0.520 147 L N -0.661 120.481 121.223 -0.136 0.000 3.406 147 L HA 0.374 4.714 4.340 0.000 0.000 0.309 147 L C 2.356 179.180 176.870 -0.077 0.000 1.159 147 L CA 0.270 55.045 54.840 -0.108 0.000 1.122 147 L CB -0.570 41.428 42.059 -0.102 0.000 1.633 147 L HN 0.361 nan 8.230 nan 0.000 0.607 148 G N 0.816 109.564 108.800 -0.088 0.000 2.550 148 G HA2 -0.261 3.699 3.960 0.000 0.000 0.222 148 G HA3 -0.261 3.699 3.960 0.000 0.000 0.222 148 G C 1.164 176.062 174.900 -0.003 0.000 1.113 148 G CA 1.052 46.126 45.100 -0.043 0.000 0.748 148 G HN 0.451 nan 8.290 nan 0.000 0.585 149 G N -0.779 107.958 108.800 -0.104 0.000 3.959 149 G HA2 0.492 4.452 3.960 0.000 0.000 0.298 149 G HA3 0.492 4.452 3.960 0.000 0.000 0.298 149 G C 0.413 175.380 174.900 0.110 0.000 1.211 149 G CA -0.094 44.992 45.100 -0.023 0.000 1.001 149 G HN 0.438 nan 8.290 nan 0.000 0.561 150 I N -1.904 118.755 120.570 0.149 0.000 5.001 150 I HA 0.152 4.322 4.170 0.000 0.000 0.386 150 I C 1.668 177.955 176.117 0.283 0.000 1.130 150 I CA -0.033 61.440 61.300 0.287 0.000 1.476 150 I CB 0.315 38.421 38.000 0.178 0.000 2.107 150 I HN 0.035 nan 8.210 nan 0.000 0.683 151 K N 1.381 121.883 120.400 0.170 0.000 2.218 151 K HA -0.192 4.128 4.320 0.000 0.000 0.205 151 K C 1.027 177.751 176.600 0.207 0.000 1.046 151 K CA 1.880 58.254 56.287 0.145 0.000 0.933 151 K CB -0.349 32.198 32.500 0.079 0.000 0.728 151 K HN 0.531 nan 8.250 nan 0.000 0.454 152 D N 0.400 120.940 120.400 0.233 0.000 2.338 152 D HA -0.107 4.533 4.640 0.000 0.000 0.239 152 D C 0.326 176.919 176.300 0.488 0.000 1.095 152 D CA 0.278 54.422 54.000 0.239 0.000 0.888 152 D CB -0.043 40.800 40.800 0.070 0.000 0.899 152 D HN 0.168 nan 8.370 nan 0.000 0.525 153 M N 1.263 121.183 119.600 0.535 0.000 2.495 153 M HA 0.328 4.808 4.480 0.000 0.000 0.346 153 M C 0.753 177.196 176.300 0.238 0.000 1.251 153 M CA -0.397 55.144 55.300 0.401 0.000 1.249 153 M CB 0.964 33.669 32.600 0.175 0.000 1.229 153 M HN -0.025 nan 8.290 nan 0.000 0.450 154 G N 2.159 111.055 108.800 0.160 0.000 3.234 154 G HA2 0.402 4.362 3.960 0.000 0.000 0.221 154 G HA3 0.402 4.362 3.960 0.000 0.000 0.221 154 G C 0.335 175.120 174.900 -0.192 0.000 1.229 154 G CA 0.285 45.447 45.100 0.102 0.000 0.909 154 G HN 0.799 nan 8.290 nan 0.000 0.510 155 G N -0.631 107.890 108.800 -0.467 0.000 2.429 155 G HA2 0.385 4.345 3.960 0.000 0.000 0.300 155 G HA3 0.385 4.345 3.960 0.000 0.000 0.300 155 G C -0.777 173.720 174.900 -0.673 0.000 1.598 155 G CA -1.164 43.518 45.100 -0.697 0.000 0.863 155 G HN 0.188 nan 8.290 nan 0.000 0.614 156 L N 2.536 123.336 121.223 -0.705 0.000 2.605 156 L HA 0.171 4.511 4.340 0.000 0.000 0.296 156 L C -0.750 175.911 176.870 -0.349 0.000 1.255 156 L CA -0.025 54.528 54.840 -0.478 0.000 0.879 156 L CB -0.339 41.531 42.059 -0.316 0.000 1.124 156 L HN 0.461 nan 8.230 nan 0.000 0.507 157 P HA 0.040 nan 4.420 nan 0.000 0.296 157 P C -0.561 176.649 177.300 -0.150 0.000 1.295 157 P CA -0.009 62.926 63.100 -0.275 0.000 0.754 157 P CB 0.726 32.279 31.700 -0.245 0.000 1.311 158 D N -2.420 117.921 120.400 -0.098 0.000 2.514 158 D HA 0.390 5.030 4.640 0.000 0.000 0.225 158 D C 0.064 176.364 176.300 0.000 0.000 1.159 158 D CA 0.239 54.213 54.000 -0.044 0.000 0.823 158 D CB 1.113 41.891 40.800 -0.037 0.000 1.097 158 D HN 0.467 nan 8.370 nan 0.000 0.519 159 A N 0.974 123.791 122.820 -0.005 0.000 2.565 159 A HA 0.563 4.883 4.320 0.000 0.000 0.298 159 A C -1.997 175.605 177.584 0.029 0.000 1.062 159 A CA -0.618 51.454 52.037 0.058 0.000 0.723 159 A CB 1.145 20.148 19.000 0.006 0.000 1.282 159 A HN 0.092 nan 8.150 nan 0.000 0.400 160 L N 2.472 123.760 121.223 0.108 0.000 2.343 160 L HA 0.771 5.111 4.340 0.000 0.000 0.278 160 L C -1.584 175.356 176.870 0.117 0.000 0.996 160 L CA -0.735 54.145 54.840 0.067 0.000 0.831 160 L CB 1.067 43.156 42.059 0.050 0.000 1.232 160 L HN 0.762 nan 8.230 nan 0.000 0.413 161 F N 6.562 126.412 119.950 -0.167 0.000 2.334 161 F HA 0.515 5.042 4.527 0.000 0.000 0.367 161 F C -0.814 174.933 175.800 -0.088 0.000 1.115 161 F CA -0.476 57.435 58.000 -0.147 0.000 1.116 161 F CB 1.383 40.148 39.000 -0.392 0.000 1.230 161 F HN 0.211 nan 8.300 nan 0.000 0.484 162 V N 8.488 128.153 119.914 -0.415 0.000 2.547 162 V HA 0.372 4.492 4.120 0.000 0.000 0.299 162 V C 0.421 176.255 176.094 -0.433 0.000 1.040 162 V CA -0.478 61.653 62.300 -0.283 0.000 0.913 162 V CB 1.418 33.104 31.823 -0.229 0.000 0.992 162 V HN 0.923 nan 8.190 nan 0.000 0.449 163 I N 3.957 124.434 120.570 -0.155 0.000 2.533 163 I HA 0.096 4.266 4.170 0.000 0.000 0.197 163 I C 1.049 177.084 176.117 -0.136 0.000 1.052 163 I CA 0.927 62.161 61.300 -0.110 0.000 1.375 163 I CB -0.184 37.852 38.000 0.059 0.000 1.199 163 I HN 0.816 nan 8.210 nan 0.000 0.407 164 D N 0.358 120.730 120.400 -0.046 0.000 2.401 164 D HA 0.124 4.764 4.640 0.000 0.000 0.254 164 D C 0.699 176.973 176.300 -0.044 0.000 1.192 164 D CA 0.686 54.670 54.000 -0.027 0.000 0.885 164 D CB 1.425 42.245 40.800 0.034 0.000 1.147 164 D HN 0.516 nan 8.370 nan 0.000 0.478 165 A N 4.279 127.058 122.820 -0.069 0.000 2.119 165 A HA -0.123 4.197 4.320 0.000 0.000 0.217 165 A C 1.570 179.136 177.584 -0.030 0.000 1.153 165 A CA 0.893 52.883 52.037 -0.078 0.000 0.692 165 A CB 0.157 19.101 19.000 -0.095 0.000 0.799 165 A HN 0.542 nan 8.150 nan 0.000 0.458 166 D N -1.245 119.159 120.400 0.006 0.000 2.154 166 D HA -0.071 4.569 4.640 0.000 0.000 0.211 166 D C 1.748 178.093 176.300 0.076 0.000 0.977 166 D CA 1.485 55.500 54.000 0.026 0.000 0.869 166 D CB -0.641 40.180 40.800 0.036 0.000 1.022 166 D HN 0.546 nan 8.370 nan 0.000 0.461 167 H N 1.546 120.616 119.070 0.001 0.000 2.265 167 H HA -0.106 4.450 4.556 -0.000 0.000 0.293 167 H C 0.619 175.953 175.328 0.010 0.000 1.089 167 H CA 1.569 57.626 56.048 0.015 0.000 1.244 167 H CB 0.048 29.818 29.762 0.013 0.000 1.355 167 H HN -0.063 nan 8.280 nan 0.000 0.485 168 E N 0.324 120.524 120.200 -0.001 0.000 2.528 168 E HA -0.058 4.292 4.350 0.000 0.000 0.237 168 E C 1.167 177.660 176.600 -0.179 0.000 1.408 168 E CA 0.220 56.524 56.400 -0.160 0.000 1.571 168 E CB -0.782 28.802 29.700 -0.193 0.000 1.395 168 E HN 0.654 nan 8.360 nan 0.000 0.438 169 H N 1.945 120.906 119.070 -0.182 0.000 2.254 169 H HA -0.157 4.399 4.556 0.000 0.000 0.294 169 H C 1.664 176.891 175.328 -0.168 0.000 1.071 169 H CA 1.770 57.728 56.048 -0.150 0.000 1.228 169 H CB -0.016 29.683 29.762 -0.105 0.000 1.358 169 H HN 0.109 nan 8.280 nan 0.000 0.495 170 I N 1.222 121.427 120.570 -0.609 0.000 2.248 170 I HA -0.280 3.890 4.170 0.000 0.000 0.248 170 I C 2.811 178.689 176.117 -0.399 0.000 1.107 170 I CA 1.379 62.359 61.300 -0.533 0.000 1.373 170 I CB -1.998 35.882 38.000 -0.201 0.000 1.055 170 I HN 0.507 nan 8.210 nan 0.000 0.418 171 A N 1.519 123.972 122.820 -0.612 0.000 1.884 171 A HA -0.230 4.090 4.320 0.000 0.000 0.219 171 A C 2.378 179.483 177.584 -0.799 0.000 1.197 171 A CA 2.072 53.272 52.037 -1.396 0.000 0.637 171 A CB -0.938 17.066 19.000 -1.660 0.000 0.827 171 A HN 0.428 nan 8.150 nan 0.000 0.450 172 I N -0.939 119.344 120.570 -0.479 0.000 2.226 172 I HA -0.240 3.930 4.170 0.000 0.000 0.245 172 I C 2.560 178.569 176.117 -0.180 0.000 1.100 172 I CA 1.423 62.562 61.300 -0.269 0.000 1.374 172 I CB -0.408 37.484 38.000 -0.180 0.000 1.057 172 I HN 0.262 nan 8.210 nan 0.000 0.413 173 K N 1.782 122.062 120.400 -0.200 0.000 2.000 173 K HA -0.264 4.056 4.320 0.000 0.000 0.218 173 K C 1.864 178.428 176.600 -0.060 0.000 1.053 173 K CA 2.101 58.310 56.287 -0.130 0.000 0.946 173 K CB -0.434 31.942 32.500 -0.206 0.000 0.723 173 K HN 0.398 nan 8.250 nan 0.000 0.446 174 E N -0.051 120.136 120.200 -0.022 0.000 2.130 174 E HA -0.211 4.139 4.350 0.000 0.000 0.196 174 E C 1.960 178.593 176.600 0.055 0.000 0.998 174 E CA 1.220 57.661 56.400 0.068 0.000 0.806 174 E CB -0.168 29.665 29.700 0.221 0.000 0.738 174 E HN 0.450 nan 8.360 nan 0.000 0.459 175 A N 2.476 125.307 122.820 0.019 0.000 1.834 175 A HA -0.270 4.050 4.320 0.000 0.000 0.216 175 A C 1.800 179.384 177.584 0.001 0.000 1.203 175 A CA 2.077 54.123 52.037 0.014 0.000 0.621 175 A CB -1.044 17.940 19.000 -0.027 0.000 0.841 175 A HN 0.412 nan 8.150 nan 0.000 0.446 176 N N 0.156 118.844 118.700 -0.020 0.000 2.635 176 N HA -0.117 4.623 4.740 0.000 0.000 0.191 176 N C 0.969 176.473 175.510 -0.010 0.000 1.155 176 N CA 1.128 54.166 53.050 -0.019 0.000 0.927 176 N CB -0.374 38.094 38.487 -0.032 0.000 0.976 176 N HN 0.583 nan 8.380 nan 0.000 0.448 177 N N -0.127 118.573 118.700 0.000 0.000 2.294 177 N HA 0.084 4.824 4.740 0.000 0.000 0.186 177 N C 0.520 176.037 175.510 0.010 0.000 1.107 177 N CA 0.145 53.198 53.050 0.006 0.000 0.884 177 N CB 0.320 38.815 38.487 0.013 0.000 1.030 177 N HN 0.172 nan 8.380 nan 0.000 0.482 178 L N -0.406 120.825 121.223 0.013 0.000 2.609 178 L HA 0.325 4.665 4.340 0.000 0.000 0.230 178 L C 0.847 177.717 176.870 0.000 0.000 1.087 178 L CA 0.956 55.801 54.840 0.009 0.000 0.874 178 L CB -0.357 41.712 42.059 0.016 0.000 1.114 178 L HN 0.280 nan 8.230 nan 0.000 0.488 179 G N 1.411 110.212 108.800 0.002 0.000 2.207 179 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 179 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 179 G C -0.011 174.893 174.900 0.008 0.000 1.053 179 G CA -0.386 44.716 45.100 0.002 0.000 0.764 179 G HN 0.090 nan 8.290 nan 0.000 0.495 180 I N 0.961 121.539 120.570 0.013 0.000 2.337 180 I HA 0.276 4.446 4.170 0.000 0.000 0.285 180 I C -1.988 174.157 176.117 0.047 0.000 1.041 180 I CA -3.031 58.283 61.300 0.025 0.000 1.199 180 I CB 0.678 38.691 38.000 0.020 0.000 1.370 180 I HN -0.133 nan 8.210 nan 0.000 0.470 181 P HA -0.017 nan 4.420 nan 0.000 0.260 181 P C -0.402 176.989 177.300 0.152 0.000 1.172 181 P CA 0.358 63.524 63.100 0.111 0.000 0.760 181 P CB 0.505 32.322 31.700 0.195 0.000 0.773 182 V N 5.472 125.409 119.914 0.039 0.000 2.459 182 V HA 0.388 4.508 4.120 0.000 0.000 0.295 182 V C -0.265 175.810 176.094 -0.032 0.000 1.029 182 V CA -0.322 62.016 62.300 0.063 0.000 0.874 182 V CB 1.006 32.807 31.823 -0.037 0.000 0.985 182 V HN 0.284 nan 8.190 nan 0.000 0.438 183 F N 3.427 123.342 119.950 -0.059 0.000 2.325 183 F HA 0.757 5.285 4.527 0.000 0.000 0.369 183 F C 0.501 176.020 175.800 -0.469 0.000 1.095 183 F CA -0.596 57.358 58.000 -0.078 0.000 1.082 183 F CB 1.393 40.470 39.000 0.129 0.000 1.289 183 F HN 0.535 nan 8.300 nan 0.000 0.462 184 A N 3.225 125.879 122.820 -0.277 0.000 2.350 184 A HA 0.768 5.088 4.320 0.000 0.000 0.324 184 A C -0.094 177.256 177.584 -0.390 0.000 1.118 184 A CA -0.726 51.053 52.037 -0.431 0.000 0.783 184 A CB 0.607 19.440 19.000 -0.278 0.000 1.236 184 A HN 0.770 nan 8.150 nan 0.000 0.457 185 I N 1.737 122.038 120.570 -0.449 0.000 2.320 185 I HA 0.388 4.558 4.170 0.000 0.000 0.283 185 I C 0.505 176.474 176.117 -0.248 0.000 1.086 185 I CA -0.696 60.384 61.300 -0.367 0.000 1.539 185 I CB -0.648 37.115 38.000 -0.395 0.000 1.504 185 I HN 0.409 nan 8.210 nan 0.000 0.661 186 V N 0.077 119.865 119.914 -0.209 0.000 3.549 186 V HA 0.074 4.194 4.120 0.000 0.000 0.300 186 V C 0.146 176.188 176.094 -0.085 0.000 1.154 186 V CA 0.210 62.433 62.300 -0.129 0.000 1.268 186 V CB 0.630 32.387 31.823 -0.109 0.000 1.054 186 V HN 0.780 nan 8.190 nan 0.000 0.501 187 D N 0.420 120.807 120.400 -0.022 0.000 2.566 187 D HA 0.303 4.943 4.640 0.000 0.000 0.254 187 D C 1.064 177.399 176.300 0.059 0.000 1.090 187 D CA 0.193 54.215 54.000 0.037 0.000 1.034 187 D CB 2.345 43.195 40.800 0.084 0.000 1.434 187 D HN 0.788 nan 8.370 nan 0.000 0.509 188 T N -0.106 114.507 114.554 0.099 0.000 2.649 188 T HA -0.249 4.101 4.350 0.000 0.000 0.268 188 T C 1.338 176.086 174.700 0.081 0.000 1.036 188 T CA 1.646 63.800 62.100 0.089 0.000 1.157 188 T CB -0.497 68.444 68.868 0.121 0.000 0.861 188 T HN 0.578 nan 8.240 nan 0.000 0.445 189 N N 1.606 120.373 118.700 0.111 0.000 2.362 189 N HA 0.067 4.807 4.740 0.000 0.000 0.204 189 N C -0.458 175.065 175.510 0.021 0.000 1.166 189 N CA -0.202 52.905 53.050 0.094 0.000 0.831 189 N CB 0.010 38.593 38.487 0.160 0.000 1.008 189 N HN 0.292 nan 8.380 nan 0.000 0.472 190 S N 0.401 116.102 115.700 0.001 0.000 2.654 190 S HA 0.168 4.638 4.470 0.000 0.000 0.283 190 S C -0.642 173.922 174.600 -0.060 0.000 1.180 190 S CA -0.692 57.491 58.200 -0.028 0.000 1.021 190 S CB 1.595 64.780 63.200 -0.024 0.000 1.018 190 S HN 0.319 nan 8.310 nan 0.000 0.532 191 D N 1.566 121.923 120.400 -0.072 0.000 2.493 191 D HA 0.322 4.962 4.640 0.000 0.000 0.235 191 D C -1.407 174.851 176.300 -0.071 0.000 1.117 191 D CA -2.115 51.835 54.000 -0.083 0.000 0.930 191 D CB 0.784 41.527 40.800 -0.095 0.000 1.010 191 D HN 0.119 nan 8.370 nan 0.000 0.514 192 P HA -0.053 nan 4.420 nan 0.000 0.239 192 P C 0.544 177.804 177.300 -0.067 0.000 1.184 192 P CA 0.254 63.318 63.100 -0.060 0.000 0.760 192 P CB 0.523 32.211 31.700 -0.020 0.000 0.884 193 D N 0.471 120.832 120.400 -0.066 0.000 2.309 193 D HA -0.058 4.582 4.640 0.000 0.000 0.212 193 D C 1.978 178.235 176.300 -0.071 0.000 0.968 193 D CA 1.079 55.038 54.000 -0.068 0.000 0.882 193 D CB -0.372 40.388 40.800 -0.067 0.000 0.918 193 D HN 0.260 nan 8.370 nan 0.000 0.503 194 G N -0.349 108.409 108.800 -0.070 0.000 3.042 194 G HA2 0.126 4.086 3.960 0.000 0.000 0.212 194 G HA3 0.126 4.086 3.960 0.000 0.000 0.212 194 G C 0.504 175.351 174.900 -0.089 0.000 1.166 194 G CA -0.073 44.986 45.100 -0.067 0.000 0.767 194 G HN 0.063 nan 8.290 nan 0.000 0.546 195 V N 1.769 121.619 119.914 -0.107 0.000 2.398 195 V HA 0.208 4.328 4.120 0.000 0.000 0.286 195 V C 0.283 176.275 176.094 -0.170 0.000 1.026 195 V CA -0.544 61.675 62.300 -0.134 0.000 0.868 195 V CB 1.613 33.349 31.823 -0.144 0.000 0.982 195 V HN 0.418 nan 8.190 nan 0.000 0.443 196 D N 2.162 122.445 120.400 -0.195 0.000 2.355 196 D HA 0.035 4.675 4.640 0.000 0.000 0.218 196 D C -0.075 175.875 176.300 -0.583 0.000 1.004 196 D CA 0.565 54.381 54.000 -0.306 0.000 0.880 196 D CB 0.018 40.688 40.800 -0.216 0.000 0.911 196 D HN 0.392 nan 8.370 nan 0.000 0.528 197 F N 0.844 120.547 119.950 -0.411 0.000 2.971 197 F HA 0.209 4.736 4.527 0.000 0.000 0.373 197 F C -0.296 175.333 175.800 -0.284 0.000 1.288 197 F CA -1.173 56.572 58.000 -0.426 0.000 1.204 197 F CB 1.459 39.910 39.000 -0.914 0.000 1.852 197 F HN -0.190 nan 8.300 nan 0.000 0.624 198 V N 4.238 124.055 119.914 -0.162 0.000 2.740 198 V HA 0.349 4.469 4.120 0.000 0.000 0.303 198 V C 0.109 176.059 176.094 -0.240 0.000 1.054 198 V CA 0.280 62.455 62.300 -0.209 0.000 1.106 198 V CB 0.997 32.667 31.823 -0.255 0.000 0.957 198 V HN 0.475 nan 8.190 nan 0.000 0.486 199 I N 7.981 128.379 120.570 -0.286 0.000 2.782 199 I HA 0.308 4.478 4.170 0.000 0.000 0.279 199 I C -2.321 173.555 176.117 -0.401 0.000 1.247 199 I CA -1.505 59.588 61.300 -0.345 0.000 1.062 199 I CB 1.660 39.454 38.000 -0.344 0.000 1.421 199 I HN 0.504 nan 8.210 nan 0.000 0.558 200 P HA 0.022 nan 4.420 nan 0.000 0.250 200 P C 0.128 177.265 177.300 -0.272 0.000 1.198 200 P CA 0.762 63.668 63.100 -0.323 0.000 1.118 200 P CB 0.294 31.756 31.700 -0.397 0.000 1.208 201 G N 2.499 111.141 108.800 -0.263 0.000 2.694 201 G HA2 0.228 4.188 3.960 0.000 0.000 0.290 201 G HA3 0.228 4.188 3.960 0.000 0.000 0.290 201 G C -1.052 173.772 174.900 -0.127 0.000 1.386 201 G CA -1.051 43.857 45.100 -0.319 0.000 0.872 201 G HN 0.392 nan 8.290 nan 0.000 0.475 202 N N 0.635 119.305 118.700 -0.050 0.000 2.418 202 N HA -0.012 4.728 4.740 0.000 0.000 0.277 202 N C 1.465 176.958 175.510 -0.027 0.000 1.317 202 N CA 0.148 53.210 53.050 0.020 0.000 0.922 202 N CB 0.545 39.020 38.487 -0.021 0.000 1.194 202 N HN 0.556 nan 8.380 nan 0.000 0.485 203 D N 1.831 122.252 120.400 0.034 0.000 2.311 203 D HA -0.200 4.440 4.640 0.000 0.000 0.212 203 D C 0.289 176.594 176.300 0.008 0.000 0.972 203 D CA 1.147 55.158 54.000 0.019 0.000 0.887 203 D CB 0.181 41.019 40.800 0.064 0.000 0.915 203 D HN 0.605 nan 8.370 nan 0.000 0.497 204 D N -0.436 119.938 120.400 -0.043 0.000 2.482 204 D HA 0.496 5.136 4.640 0.000 0.000 0.223 204 D C -0.905 175.290 176.300 -0.175 0.000 1.262 204 D CA 1.018 54.950 54.000 -0.112 0.000 1.125 204 D CB 0.676 41.395 40.800 -0.136 0.000 1.196 204 D HN 0.174 nan 8.370 nan 0.000 0.594 205 A N 0.146 122.830 122.820 -0.227 0.000 1.554 205 A HA -0.180 4.140 4.320 0.000 0.000 0.210 205 A C 1.254 178.800 177.584 -0.065 0.000 1.250 205 A CA 0.560 52.501 52.037 -0.160 0.000 0.617 205 A CB -1.613 17.268 19.000 -0.198 0.000 1.224 205 A HN 0.629 nan 8.150 nan 0.000 0.190 206 I N 2.425 122.973 120.570 -0.036 0.000 2.290 206 I HA -0.275 3.895 4.170 0.000 0.000 0.253 206 I C 2.147 178.267 176.117 0.006 0.000 1.112 206 I CA 2.554 63.850 61.300 -0.006 0.000 1.377 206 I CB -0.443 37.558 38.000 0.001 0.000 1.060 206 I HN 0.839 nan 8.210 nan 0.000 0.428 207 R N 0.311 120.811 120.500 -0.000 0.000 2.100 207 R HA 0.036 4.376 4.340 0.000 0.000 0.220 207 R C 2.324 178.653 176.300 0.048 0.000 1.091 207 R CA 1.117 57.228 56.100 0.018 0.000 0.986 207 R CB -0.373 29.931 30.300 0.008 0.000 0.888 207 R HN 0.419 nan 8.270 nan 0.000 0.444 208 A N 1.670 124.514 122.820 0.040 0.000 1.892 208 A HA -0.183 4.137 4.320 0.000 0.000 0.218 208 A C 2.431 180.091 177.584 0.127 0.000 1.188 208 A CA 2.206 54.304 52.037 0.102 0.000 0.631 208 A CB -0.900 18.130 19.000 0.049 0.000 0.822 208 A HN 0.197 nan 8.150 nan 0.000 0.447 209 V N -0.882 119.080 119.914 0.080 0.000 2.233 209 V HA -0.264 3.856 4.120 0.000 0.000 0.247 209 V C 2.658 178.826 176.094 0.123 0.000 1.050 209 V CA 2.808 65.169 62.300 0.102 0.000 1.010 209 V CB -2.482 29.381 31.823 0.068 0.000 0.637 209 V HN 0.722 nan 8.190 nan 0.000 0.444 210 T N 0.086 114.688 114.554 0.081 0.000 2.544 210 T HA -0.292 4.058 4.350 0.000 0.000 0.264 210 T C 1.953 176.698 174.700 0.076 0.000 1.096 210 T CA 2.385 64.521 62.100 0.060 0.000 1.181 210 T CB -1.043 67.846 68.868 0.034 0.000 0.864 210 T HN 0.408 nan 8.240 nan 0.000 0.415 211 L N -0.455 120.819 121.223 0.084 0.000 1.976 211 L HA -0.190 4.150 4.340 0.000 0.000 0.223 211 L C 2.722 179.656 176.870 0.107 0.000 1.081 211 L CA 2.558 57.444 54.840 0.077 0.000 0.784 211 L CB -0.851 41.261 42.059 0.089 0.000 0.896 211 L HN 0.289 nan 8.230 nan 0.000 0.438 212 Y N -0.007 120.351 120.300 0.098 0.000 2.145 212 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 212 Y C 2.612 178.555 175.900 0.073 0.000 1.145 212 Y CA 1.291 59.464 58.100 0.122 0.000 1.148 212 Y CB -0.030 38.536 38.460 0.175 0.000 0.981 212 Y HN 0.053 nan 8.280 nan 0.000 0.507 213 L N -0.844 120.568 121.223 0.314 0.000 1.997 213 L HA -0.307 4.033 4.340 0.000 0.000 0.216 213 L C 2.635 179.522 176.870 0.029 0.000 1.074 213 L CA 1.636 56.580 54.840 0.173 0.000 0.763 213 L CB -1.189 40.942 42.059 0.121 0.000 0.890 213 L HN 0.408 nan 8.230 nan 0.000 0.434 214 G N -1.159 107.646 108.800 0.008 0.000 2.422 214 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 214 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 214 G C 1.668 176.537 174.900 -0.051 0.000 1.140 214 G CA 0.682 45.751 45.100 -0.052 0.000 0.775 214 G HN 0.500 nan 8.290 nan 0.000 0.545 215 A N 0.024 122.826 122.820 -0.030 0.000 2.067 215 A HA 0.220 4.540 4.320 0.000 0.000 0.219 215 A C 2.504 180.050 177.584 -0.063 0.000 1.158 215 A CA 1.430 53.418 52.037 -0.083 0.000 0.661 215 A CB -0.252 18.634 19.000 -0.190 0.000 0.801 215 A HN 0.225 nan 8.150 nan 0.000 0.452 216 V N -0.118 119.789 119.914 -0.012 0.000 2.221 216 V HA -0.211 3.909 4.120 0.000 0.000 0.242 216 V C 3.030 179.086 176.094 -0.062 0.000 1.041 216 V CA 1.880 64.141 62.300 -0.064 0.000 0.995 216 V CB -1.387 30.318 31.823 -0.196 0.000 0.635 216 V HN 0.554 nan 8.190 nan 0.000 0.448 217 A N -0.007 122.785 122.820 -0.048 0.000 2.084 217 A HA -0.193 4.127 4.320 0.000 0.000 0.221 217 A C 2.369 179.916 177.584 -0.061 0.000 1.161 217 A CA 2.196 54.203 52.037 -0.050 0.000 0.653 217 A CB -0.833 18.081 19.000 -0.142 0.000 0.802 217 A HN 0.648 nan 8.150 nan 0.000 0.457 218 A N -0.041 122.739 122.820 -0.068 0.000 1.859 218 A HA -0.233 4.087 4.320 0.000 0.000 0.218 218 A C 2.553 180.103 177.584 -0.056 0.000 1.209 218 A CA 3.178 55.176 52.037 -0.064 0.000 0.639 218 A CB -1.662 17.297 19.000 -0.068 0.000 0.835 218 A HN 0.964 nan 8.150 nan 0.000 0.450 219 T N -2.199 112.320 114.554 -0.058 0.000 2.788 219 T HA -0.111 4.239 4.350 0.000 0.000 0.268 219 T C 1.677 176.345 174.700 -0.054 0.000 1.044 219 T CA 1.816 63.883 62.100 -0.054 0.000 1.139 219 T CB -0.954 67.879 68.868 -0.059 0.000 0.867 219 T HN 0.163 nan 8.240 nan 0.000 0.454 220 V N 1.695 121.575 119.914 -0.057 0.000 2.343 220 V HA -0.130 3.990 4.120 0.000 0.000 0.247 220 V C 3.008 179.082 176.094 -0.033 0.000 1.051 220 V CA 1.834 64.107 62.300 -0.044 0.000 1.036 220 V CB -0.871 30.944 31.823 -0.013 0.000 0.654 220 V HN 0.425 nan 8.190 nan 0.000 0.451 221 R N 0.183 120.659 120.500 -0.039 0.000 2.115 221 R HA -0.229 4.111 4.340 0.000 0.000 0.239 221 R C 2.075 178.354 176.300 -0.036 0.000 1.133 221 R CA 2.073 58.148 56.100 -0.042 0.000 0.935 221 R CB -0.261 30.008 30.300 -0.052 0.000 0.853 221 R HN 0.389 nan 8.270 nan 0.000 0.433 222 E N -0.591 119.588 120.200 -0.035 0.000 2.444 222 E HA 0.090 4.440 4.350 0.000 0.000 0.191 222 E C 1.265 177.849 176.600 -0.027 0.000 1.041 222 E CA 0.057 56.439 56.400 -0.030 0.000 0.883 222 E CB 0.489 30.171 29.700 -0.030 0.000 1.024 222 E HN 0.420 nan 8.360 nan 0.000 0.470 223 G N 1.391 110.173 108.800 -0.031 0.000 2.440 223 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 223 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 223 G C 1.084 175.970 174.900 -0.023 0.000 1.154 223 G CA 0.558 45.639 45.100 -0.031 0.000 0.767 223 G HN 0.329 nan 8.290 nan 0.000 0.552 224 R N 0.565 121.054 120.500 -0.019 0.000 3.192 224 R HA 0.472 4.812 4.340 0.000 0.000 0.264 224 R C 0.269 176.561 176.300 -0.013 0.000 1.464 224 R CA 0.292 56.384 56.100 -0.013 0.000 1.309 224 R CB -0.499 29.796 30.300 -0.009 0.000 1.283 224 R HN 0.099 nan 8.270 nan 0.000 0.584 225 S N 0.000 115.691 115.700 -0.015 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 225 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517