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 1fzr_1_D DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVKT DATA SEQUENCE KGLWESDDRK KHLLIREQHP ELDIRIVFSS SRTKLYKGSP TSYGEFCEKH DATA SEQUENCE GIKFADKLIP AEWIKEPKKE VPFDRLKRK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.614 174.600 0.024 0.000 1.055 17 S CA 0.000 58.218 58.200 0.030 0.000 1.107 17 S CB 0.000 63.216 63.200 0.027 0.000 0.593 18 G N 0.566 109.373 108.800 0.012 0.000 2.408 18 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 18 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 18 G C 1.167 176.067 174.900 -0.000 0.000 1.150 18 G CA 0.972 46.075 45.100 0.005 0.000 0.776 18 G HN 0.808 nan 8.290 nan 0.000 0.542 19 L N 0.806 122.030 121.223 0.002 0.000 1.989 19 L HA -0.023 4.317 4.340 0.000 0.000 0.211 19 L C 2.530 179.396 176.870 -0.007 0.000 1.071 19 L CA 2.216 57.054 54.840 -0.004 0.000 0.749 19 L CB -0.909 41.149 42.059 -0.001 0.000 0.890 19 L HN 0.338 nan 8.230 nan 0.000 0.431 20 E N -0.529 119.679 120.200 0.013 0.000 2.070 20 E HA -0.270 4.080 4.350 0.000 0.000 0.197 20 E C 1.828 178.415 176.600 -0.021 0.000 1.004 20 E CA 1.644 58.063 56.400 0.032 0.000 0.805 20 E CB -0.130 29.637 29.700 0.111 0.000 0.744 20 E HN 0.593 nan 8.360 nan 0.000 0.451 21 D N 0.282 120.670 120.400 -0.019 0.000 2.123 21 D HA -0.150 4.490 4.640 0.000 0.000 0.196 21 D C 1.809 178.073 176.300 -0.060 0.000 0.992 21 D CA 1.217 55.188 54.000 -0.048 0.000 0.833 21 D CB -0.114 40.672 40.800 -0.023 0.000 0.954 21 D HN 0.184 nan 8.370 nan 0.000 0.455 22 K N 0.350 120.724 120.400 -0.044 0.000 2.103 22 K HA -0.017 4.303 4.320 0.000 0.000 0.204 22 K C 2.216 178.777 176.600 -0.063 0.000 1.052 22 K CA 0.453 56.714 56.287 -0.043 0.000 0.945 22 K CB -0.019 32.465 32.500 -0.028 0.000 0.722 22 K HN 0.008 nan 8.250 nan 0.000 0.443 23 V N 2.058 121.925 119.914 -0.078 0.000 2.295 23 V HA -0.267 3.853 4.120 0.000 0.000 0.246 23 V C 2.570 178.548 176.094 -0.192 0.000 1.049 23 V CA 2.341 64.575 62.300 -0.110 0.000 1.024 23 V CB -0.564 31.199 31.823 -0.101 0.000 0.648 23 V HN 0.441 nan 8.190 nan 0.000 0.447 24 S N 0.613 116.160 115.700 -0.255 0.000 2.395 24 S HA -0.115 4.355 4.470 0.000 0.000 0.225 24 S C 2.187 176.692 174.600 -0.159 0.000 1.027 24 S CA 1.327 59.280 58.200 -0.412 0.000 0.965 24 S CB -0.482 62.431 63.200 -0.479 0.000 0.812 24 S HN 0.584 nan 8.310 nan 0.000 0.482 25 K N 1.487 121.832 120.400 -0.092 0.000 2.097 25 K HA -0.001 4.319 4.320 0.000 0.000 0.206 25 K C 2.241 178.830 176.600 -0.017 0.000 1.049 25 K CA 1.569 57.837 56.287 -0.031 0.000 0.933 25 K CB -1.262 31.220 32.500 -0.030 0.000 0.717 25 K HN 0.531 nan 8.250 nan 0.000 0.442 26 Q N 0.130 119.906 119.800 -0.040 0.000 2.079 26 Q HA -0.010 4.330 4.340 0.000 0.000 0.200 26 Q C 2.252 178.247 176.000 -0.007 0.000 0.974 26 Q CA 1.412 57.201 55.803 -0.024 0.000 0.840 26 Q CB -0.205 28.511 28.738 -0.036 0.000 0.898 26 Q HN 0.644 nan 8.270 nan 0.000 0.430 27 L N 0.691 121.895 121.223 -0.031 0.000 2.012 27 L HA -0.213 4.127 4.340 0.000 0.000 0.210 27 L C 2.455 179.402 176.870 0.129 0.000 1.073 27 L CA 1.662 56.522 54.840 0.033 0.000 0.748 27 L CB -0.416 41.612 42.059 -0.050 0.000 0.891 27 L HN 0.266 nan 8.230 nan 0.000 0.431 28 E N -0.156 120.140 120.200 0.160 0.000 2.077 28 E HA -0.222 4.128 4.350 0.000 0.000 0.193 28 E C 2.287 178.930 176.600 0.072 0.000 0.989 28 E CA 1.573 58.062 56.400 0.147 0.000 0.800 28 E CB -0.170 29.610 29.700 0.132 0.000 0.746 28 E HN 0.539 nan 8.360 nan 0.000 0.452 29 S N 1.361 117.089 115.700 0.046 0.000 2.374 29 S HA -0.170 4.300 4.470 0.000 0.000 0.227 29 S C 1.739 176.356 174.600 0.028 0.000 1.037 29 S CA 1.047 59.263 58.200 0.028 0.000 1.024 29 S CB -0.153 63.056 63.200 0.015 0.000 0.861 29 S HN 0.010 nan 8.310 nan 0.000 0.456 30 K N 1.260 121.681 120.400 0.034 0.000 2.505 30 K HA 0.197 4.517 4.320 0.000 0.000 0.192 30 K C 1.334 177.957 176.600 0.038 0.000 1.025 30 K CA 0.600 56.905 56.287 0.031 0.000 1.086 30 K CB -0.786 31.732 32.500 0.029 0.000 0.840 30 K HN 0.694 nan 8.250 nan 0.000 0.514 31 G N 1.942 110.769 108.800 0.045 0.000 2.225 31 G HA2 -0.232 3.728 3.960 0.000 0.000 0.267 31 G HA3 -0.232 3.728 3.960 0.000 0.000 0.267 31 G C 0.140 175.072 174.900 0.053 0.000 1.024 31 G CA -0.109 45.016 45.100 0.041 0.000 0.784 31 G HN 0.205 nan 8.290 nan 0.000 0.507 32 I N -0.026 120.597 120.570 0.089 0.000 2.395 32 I HA 0.413 4.583 4.170 0.000 0.000 0.289 32 I C 0.603 176.821 176.117 0.167 0.000 1.023 32 I CA -0.915 60.455 61.300 0.117 0.000 1.350 32 I CB 1.446 39.526 38.000 0.133 0.000 1.409 32 I HN 0.051 nan 8.210 nan 0.000 0.507 33 K N 6.859 127.317 120.400 0.097 0.000 2.098 33 K HA 0.684 5.004 4.320 0.000 0.000 0.258 33 K C -1.029 175.636 176.600 0.108 0.000 0.973 33 K CA -0.275 56.004 56.287 -0.013 0.000 0.898 33 K CB 0.980 33.434 32.500 -0.077 0.000 1.057 33 K HN 0.386 nan 8.250 nan 0.000 0.447 34 F N -1.219 118.762 119.950 0.053 0.000 2.654 34 F HA 0.493 5.020 4.527 0.000 0.000 0.308 34 F C -0.688 175.184 175.800 0.120 0.000 1.108 34 F CA -1.104 56.946 58.000 0.083 0.000 0.957 34 F CB 1.291 40.343 39.000 0.087 0.000 1.309 34 F HN 0.451 nan 8.300 nan 0.000 0.446 35 E N 1.435 121.829 120.200 0.324 0.000 2.146 35 E HA 0.243 4.593 4.350 0.000 0.000 0.282 35 E C -1.941 174.931 176.600 0.452 0.000 0.989 35 E CA -0.742 55.833 56.400 0.292 0.000 0.799 35 E CB 0.895 30.785 29.700 0.315 0.000 1.088 35 E HN 0.623 nan 8.360 nan 0.000 0.397 36 Y N 4.039 124.505 120.300 0.277 0.000 2.434 36 Y HA 0.145 4.695 4.550 -0.000 0.000 0.341 36 Y C -0.345 175.639 175.900 0.140 0.000 0.965 36 Y CA -0.725 57.544 58.100 0.281 0.000 1.205 36 Y CB 0.280 38.962 38.460 0.370 0.000 1.121 36 Y HN 0.729 nan 8.280 nan 0.000 0.507 37 E N 3.240 123.288 120.200 -0.254 0.000 2.297 37 E HA -0.326 4.024 4.350 0.000 0.000 0.228 37 E C 0.565 177.080 176.600 -0.142 0.000 1.213 37 E CA 0.850 57.080 56.400 -0.283 0.000 0.712 37 E CB -0.467 28.918 29.700 -0.525 0.000 1.202 37 E HN 0.755 nan 8.360 nan 0.000 0.376 38 E N -0.586 119.579 120.200 -0.059 0.000 2.251 38 E HA 0.056 4.406 4.350 0.000 0.000 0.194 38 E C -0.260 176.030 176.600 -0.516 0.000 0.964 38 E CA 0.877 57.130 56.400 -0.245 0.000 0.868 38 E CB 0.431 30.035 29.700 -0.161 0.000 0.828 38 E HN 0.339 nan 8.360 nan 0.000 0.481 39 W N 1.118 122.415 121.300 -0.005 0.000 2.632 39 W HA 0.490 5.150 4.660 -0.000 0.000 0.328 39 W C -0.449 176.068 176.519 -0.003 0.000 1.044 39 W CA -0.845 56.500 57.345 0.000 0.000 1.225 39 W CB 1.256 30.721 29.460 0.009 0.000 1.396 39 W HN -0.358 nan 8.180 nan 0.000 0.499 40 K N 1.975 122.503 120.400 0.214 0.000 2.206 40 K HA 0.582 4.902 4.320 0.000 0.000 0.264 40 K C -0.972 175.733 176.600 0.175 0.000 0.967 40 K CA -0.976 55.398 56.287 0.144 0.000 0.844 40 K CB 2.036 34.583 32.500 0.078 0.000 1.099 40 K HN 0.182 nan 8.250 nan 0.000 0.441 41 V N 4.884 124.887 119.914 0.149 0.000 2.350 41 V HA 0.230 4.350 4.120 0.000 0.000 0.276 41 V C -2.048 174.163 176.094 0.195 0.000 1.028 41 V CA -1.738 60.647 62.300 0.141 0.000 0.860 41 V CB 0.734 32.612 31.823 0.092 0.000 0.990 41 V HN 0.702 nan 8.190 nan 0.000 0.453 42 P HA 0.556 nan 4.420 nan 0.000 0.284 42 P C -1.259 176.182 177.300 0.236 0.000 1.253 42 P CA -0.246 62.945 63.100 0.153 0.000 0.800 42 P CB 0.482 32.231 31.700 0.081 0.000 0.961 43 Y N -1.215 119.092 120.300 0.011 0.000 2.638 43 Y HA 0.728 5.278 4.550 -0.000 0.000 0.335 43 Y C -1.782 174.121 175.900 0.005 0.000 1.155 43 Y CA -1.473 56.631 58.100 0.008 0.000 1.046 43 Y CB 0.722 39.186 38.460 0.006 0.000 1.303 43 Y HN 0.095 nan 8.280 nan 0.000 0.460 44 V N 3.382 123.345 119.914 0.081 0.000 2.540 44 V HA 0.410 4.530 4.120 0.000 0.000 0.302 44 V C -0.313 175.809 176.094 0.047 0.000 1.035 44 V CA -0.806 61.477 62.300 -0.028 0.000 0.873 44 V CB 1.701 33.525 31.823 0.002 0.000 0.992 44 V HN 0.680 nan 8.190 nan 0.000 0.428 45 I N 6.671 127.226 120.570 -0.024 0.000 2.297 45 I HA 0.322 4.492 4.170 0.000 0.000 0.291 45 I C -1.880 174.249 176.117 0.020 0.000 1.033 45 I CA -1.569 59.754 61.300 0.039 0.000 1.253 45 I CB 1.484 39.494 38.000 0.017 0.000 1.396 45 I HN 0.490 nan 8.210 nan 0.000 0.476 46 P HA 0.143 nan 4.420 nan 0.000 0.269 46 P C -0.192 177.123 177.300 0.026 0.000 1.209 46 P CA -0.382 62.733 63.100 0.025 0.000 0.776 46 P CB 0.524 32.240 31.700 0.028 0.000 0.876 47 A N 2.320 125.151 122.820 0.020 0.000 2.507 47 A HA 0.454 4.774 4.320 0.000 0.000 0.235 47 A C 0.453 178.061 177.584 0.039 0.000 1.070 47 A CA 0.342 52.396 52.037 0.029 0.000 0.768 47 A CB -0.437 18.573 19.000 0.018 0.000 1.011 47 A HN 0.643 nan 8.150 nan 0.000 0.502 48 S N 0.765 116.509 115.700 0.073 0.000 2.595 48 S HA 0.582 5.052 4.470 0.000 0.000 0.281 48 S C -0.773 173.851 174.600 0.039 0.000 1.117 48 S CA -1.035 57.192 58.200 0.044 0.000 0.873 48 S CB 1.237 64.499 63.200 0.103 0.000 1.108 48 S HN 0.740 nan 8.310 nan 0.000 0.477 49 N N 0.309 118.925 118.700 -0.140 0.000 2.473 49 N HA 0.685 5.425 4.740 0.000 0.000 0.291 49 N C -1.254 174.021 175.510 -0.392 0.000 1.083 49 N CA -0.517 52.463 53.050 -0.117 0.000 0.951 49 N CB 0.812 39.247 38.487 -0.086 0.000 1.164 49 N HN 0.649 nan 8.380 nan 0.000 0.480 50 H N -1.262 117.820 119.070 0.021 0.000 2.990 50 H HA 0.509 5.065 4.556 -0.000 0.000 0.336 50 H C -0.803 174.548 175.328 0.037 0.000 1.306 50 H CA -0.780 55.284 56.048 0.027 0.000 1.118 50 H CB 1.735 31.512 29.762 0.025 0.000 1.856 50 H HN 0.519 nan 8.280 nan 0.000 0.538 51 T N -1.621 113.044 114.554 0.185 0.000 2.903 51 T HA 0.534 4.884 4.350 0.000 0.000 0.299 51 T C -1.725 173.077 174.700 0.171 0.000 1.093 51 T CA -0.874 61.302 62.100 0.126 0.000 1.002 51 T CB 1.786 70.691 68.868 0.062 0.000 1.127 51 T HN 0.539 nan 8.240 nan 0.000 0.488 52 Y N 0.826 121.110 120.300 -0.027 0.000 2.425 52 Y HA 0.624 5.174 4.550 0.000 0.000 0.344 52 Y C -0.939 174.916 175.900 -0.076 0.000 0.969 52 Y CA -0.662 57.413 58.100 -0.042 0.000 1.052 52 Y CB 2.329 40.751 38.460 -0.063 0.000 1.215 52 Y HN 0.861 nan 8.280 nan 0.000 0.451 53 T N 8.664 122.921 114.554 -0.496 0.000 2.893 53 T HA 0.373 4.723 4.350 0.000 0.000 0.324 53 T C -2.702 171.599 174.700 -0.664 0.000 1.082 53 T CA -1.274 60.547 62.100 -0.465 0.000 0.983 53 T CB 0.906 69.637 68.868 -0.229 0.000 1.005 53 T HN 0.425 nan 8.240 nan 0.000 0.475 54 P HA 0.174 nan 4.420 nan 0.000 0.269 54 P C 0.479 177.650 177.300 -0.215 0.000 1.215 54 P CA -0.309 62.576 63.100 -0.358 0.000 0.780 54 P CB 0.728 32.401 31.700 -0.045 0.000 0.898 55 D N 0.588 120.857 120.400 -0.219 0.000 2.123 55 D HA -0.002 4.638 4.640 0.000 0.000 0.200 55 D C 0.337 176.202 176.300 -0.725 0.000 0.976 55 D CA 1.577 55.272 54.000 -0.509 0.000 0.831 55 D CB -0.084 40.335 40.800 -0.636 0.000 0.974 55 D HN 0.318 nan 8.370 nan 0.000 0.469 56 F N -0.477 119.516 119.950 0.071 0.000 2.588 56 F HA 0.443 4.970 4.527 0.000 0.000 0.314 56 F C -0.494 175.333 175.800 0.044 0.000 1.069 56 F CA -1.333 56.701 58.000 0.056 0.000 0.931 56 F CB 1.927 40.951 39.000 0.039 0.000 1.260 56 F HN -0.343 nan 8.300 nan 0.000 0.465 57 L N 3.451 124.745 121.223 0.118 0.000 2.372 57 L HA 0.649 4.989 4.340 0.000 0.000 0.274 57 L C -1.599 175.216 176.870 -0.091 0.000 0.988 57 L CA -0.590 54.112 54.840 -0.231 0.000 0.833 57 L CB 0.933 42.749 42.059 -0.405 0.000 1.236 57 L HN 0.447 nan 8.230 nan 0.000 0.410 58 L N 7.354 128.512 121.223 -0.107 0.000 2.439 58 L HA 0.511 4.851 4.340 0.000 0.000 0.261 58 L C -1.305 175.524 176.870 -0.069 0.000 1.153 58 L CA -1.686 53.127 54.840 -0.045 0.000 0.808 58 L CB 0.454 42.503 42.059 -0.016 0.000 1.126 58 L HN 0.487 nan 8.230 nan 0.000 0.460 59 P HA -0.120 nan 4.420 nan 0.000 0.219 59 P C 0.591 177.876 177.300 -0.024 0.000 1.146 59 P CA 1.041 64.129 63.100 -0.020 0.000 0.808 59 P CB 0.094 31.790 31.700 -0.006 0.000 0.779 60 N N -1.332 117.350 118.700 -0.030 0.000 2.461 60 N HA 0.070 4.810 4.740 0.000 0.000 0.188 60 N C 1.189 176.666 175.510 -0.055 0.000 1.134 60 N CA 0.854 53.887 53.050 -0.028 0.000 0.878 60 N CB -0.883 37.595 38.487 -0.014 0.000 0.972 60 N HN 0.183 nan 8.380 nan 0.000 0.456 61 G N -0.311 108.426 108.800 -0.104 0.000 2.179 61 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 61 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 61 G C -0.244 174.527 174.900 -0.216 0.000 0.990 61 G CA -0.038 44.963 45.100 -0.165 0.000 0.646 61 G HN 0.354 nan 8.290 nan 0.000 0.517 62 I N 1.341 121.808 120.570 -0.171 0.000 2.371 62 I HA 0.461 4.631 4.170 0.000 0.000 0.290 62 I C 0.254 176.283 176.117 -0.146 0.000 1.028 62 I CA -0.643 60.586 61.300 -0.120 0.000 1.345 62 I CB 0.512 38.456 38.000 -0.094 0.000 1.407 62 I HN -0.029 nan 8.210 nan 0.000 0.501 63 F N 5.471 125.415 119.950 -0.010 0.000 2.385 63 F HA 0.491 5.018 4.527 0.000 0.000 0.336 63 F C 0.165 176.008 175.800 0.072 0.000 1.100 63 F CA -0.497 57.526 58.000 0.038 0.000 1.116 63 F CB 1.471 40.479 39.000 0.014 0.000 1.166 63 F HN 0.025 nan 8.300 nan 0.000 0.511 64 V N 2.942 123.061 119.914 0.341 0.000 2.588 64 V HA 0.452 4.572 4.120 0.000 0.000 0.304 64 V C -0.722 175.556 176.094 0.308 0.000 1.042 64 V CA -0.965 61.530 62.300 0.325 0.000 0.877 64 V CB 1.965 34.014 31.823 0.377 0.000 0.996 64 V HN 0.533 nan 8.190 nan 0.000 0.425 65 K N 3.057 123.582 120.400 0.209 0.000 2.292 65 K HA 0.688 5.008 4.320 0.000 0.000 0.257 65 K C -0.189 176.445 176.600 0.058 0.000 0.940 65 K CA -0.241 56.117 56.287 0.118 0.000 0.811 65 K CB 1.669 34.260 32.500 0.151 0.000 1.120 65 K HN 0.868 nan 8.250 nan 0.000 0.428 66 T N 1.459 116.057 114.554 0.073 0.000 2.875 66 T HA 0.625 4.975 4.350 0.000 0.000 0.284 66 T C -0.450 174.237 174.700 -0.022 0.000 0.995 66 T CA -0.859 61.264 62.100 0.038 0.000 1.060 66 T CB 0.993 69.946 68.868 0.142 0.000 0.967 66 T HN 0.295 nan 8.240 nan 0.000 0.476 67 K N 1.557 121.915 120.400 -0.070 0.000 2.501 67 K HA 0.532 4.852 4.320 0.000 0.000 0.252 67 K C 0.590 177.304 176.600 0.190 0.000 0.934 67 K CA -0.690 55.603 56.287 0.011 0.000 0.797 67 K CB 2.344 34.729 32.500 -0.191 0.000 1.270 67 K HN 0.851 nan 8.250 nan 0.000 0.431 68 G N 1.736 110.666 108.800 0.217 0.000 2.593 68 G HA2 0.093 4.053 3.960 0.000 0.000 0.212 68 G HA3 0.093 4.053 3.960 0.000 0.000 0.212 68 G C -0.250 174.870 174.900 0.368 0.000 1.934 68 G CA -0.044 45.209 45.100 0.254 0.000 0.861 68 G HN 0.382 nan 8.290 nan 0.000 0.629 69 L N -0.279 121.126 121.223 0.304 0.000 2.456 69 L HA 0.498 4.838 4.340 0.000 0.000 0.272 69 L C -1.145 175.947 176.870 0.370 0.000 1.189 69 L CA -0.383 54.672 54.840 0.358 0.000 0.846 69 L CB 1.002 43.199 42.059 0.230 0.000 1.111 69 L HN 0.378 nan 8.230 nan 0.000 0.475 70 W N 6.314 127.613 121.300 -0.002 0.000 2.330 70 W HA 0.377 5.037 4.660 0.000 0.000 0.286 70 W C -0.537 175.804 176.519 -0.295 0.000 1.019 70 W CA -0.635 56.542 57.345 -0.280 0.000 1.485 70 W CB 0.424 29.512 29.460 -0.620 0.000 1.457 70 W HN 0.515 nan 8.180 nan 0.000 0.359 71 E N 0.843 120.948 120.200 -0.159 0.000 2.397 71 E HA -0.000 4.350 4.350 0.000 0.000 0.254 71 E C 1.242 177.591 176.600 -0.419 0.000 1.231 71 E CA 0.206 56.480 56.400 -0.210 0.000 0.954 71 E CB 1.234 30.886 29.700 -0.080 0.000 1.024 71 E HN 0.264 nan 8.360 nan 0.000 0.481 72 S N 0.632 116.152 115.700 -0.301 0.000 2.372 72 S HA -0.207 4.263 4.470 0.000 0.000 0.227 72 S C 1.212 175.619 174.600 -0.322 0.000 1.044 72 S CA 1.816 59.818 58.200 -0.329 0.000 1.050 72 S CB -0.101 62.974 63.200 -0.208 0.000 0.901 72 S HN 0.363 nan 8.310 nan 0.000 0.447 73 D N 0.844 121.104 120.400 -0.234 0.000 2.144 73 D HA -0.075 4.565 4.640 0.000 0.000 0.199 73 D C 1.661 177.827 176.300 -0.223 0.000 0.984 73 D CA 1.113 54.996 54.000 -0.195 0.000 0.834 73 D CB -0.569 40.151 40.800 -0.133 0.000 0.955 73 D HN 0.422 nan 8.370 nan 0.000 0.465 74 D N 0.231 120.473 120.400 -0.263 0.000 2.117 74 D HA -0.051 4.589 4.640 0.000 0.000 0.198 74 D C 2.187 178.273 176.300 -0.357 0.000 0.982 74 D CA 0.530 54.400 54.000 -0.217 0.000 0.828 74 D CB -0.059 40.672 40.800 -0.116 0.000 0.967 74 D HN 0.151 nan 8.370 nan 0.000 0.464 75 R N 0.573 120.605 120.500 -0.780 0.000 2.081 75 R HA -0.065 4.275 4.340 0.000 0.000 0.235 75 R C 2.231 178.351 176.300 -0.301 0.000 1.131 75 R CA 1.110 56.691 56.100 -0.865 0.000 0.960 75 R CB 0.002 29.521 30.300 -1.302 0.000 0.856 75 R HN 0.171 nan 8.270 nan 0.000 0.436 76 K N 0.605 120.846 120.400 -0.265 0.000 2.057 76 K HA -0.130 4.190 4.320 0.000 0.000 0.207 76 K C 2.030 178.566 176.600 -0.107 0.000 1.049 76 K CA 1.326 57.527 56.287 -0.142 0.000 0.931 76 K CB -0.030 32.384 32.500 -0.143 0.000 0.714 76 K HN 0.103 nan 8.250 nan 0.000 0.440 77 K N -0.118 120.200 120.400 -0.137 0.000 2.097 77 K HA -0.206 4.114 4.320 0.000 0.000 0.206 77 K C 2.098 178.612 176.600 -0.144 0.000 1.049 77 K CA 1.531 57.729 56.287 -0.149 0.000 0.933 77 K CB -0.235 32.159 32.500 -0.178 0.000 0.717 77 K HN 0.258 nan 8.250 nan 0.000 0.442 78 H N 0.789 119.760 119.070 -0.165 0.000 2.353 78 H HA -0.015 4.541 4.556 0.000 0.000 0.300 78 H C 1.851 177.153 175.328 -0.044 0.000 1.090 78 H CA 1.437 57.425 56.048 -0.100 0.000 1.327 78 H CB 0.097 29.933 29.762 0.122 0.000 1.383 78 H HN 0.032 nan 8.280 nan 0.000 0.508 79 L N -0.253 121.037 121.223 0.112 0.000 2.093 79 L HA -0.157 4.183 4.340 0.000 0.000 0.208 79 L C 2.329 179.193 176.870 -0.010 0.000 1.085 79 L CA 0.783 55.653 54.840 0.051 0.000 0.755 79 L CB -0.431 41.621 42.059 -0.011 0.000 0.904 79 L HN 0.339 nan 8.230 nan 0.000 0.435 80 L N -0.188 121.009 121.223 -0.044 0.000 2.017 80 L HA -0.240 4.100 4.340 0.000 0.000 0.208 80 L C 2.538 179.371 176.870 -0.061 0.000 1.073 80 L CA 1.428 56.235 54.840 -0.055 0.000 0.745 80 L CB -0.387 41.633 42.059 -0.065 0.000 0.894 80 L HN 0.201 nan 8.230 nan 0.000 0.432 81 I N -0.516 119.999 120.570 -0.092 0.000 2.226 81 I HA -0.294 3.876 4.170 0.000 0.000 0.245 81 I C 2.743 178.839 176.117 -0.035 0.000 1.100 81 I CA 1.306 62.570 61.300 -0.061 0.000 1.374 81 I CB -0.258 37.609 38.000 -0.222 0.000 1.057 81 I HN 0.179 nan 8.210 nan 0.000 0.413 82 R N 0.144 120.605 120.500 -0.066 0.000 2.096 82 R HA -0.174 4.166 4.340 0.000 0.000 0.235 82 R C 2.327 178.621 176.300 -0.011 0.000 1.127 82 R CA 1.105 57.197 56.100 -0.014 0.000 0.968 82 R CB -0.314 30.009 30.300 0.039 0.000 0.861 82 R HN 0.290 nan 8.270 nan 0.000 0.440 83 E N 1.352 121.537 120.200 -0.025 0.000 2.077 83 E HA -0.208 4.142 4.350 0.000 0.000 0.193 83 E C 1.607 178.153 176.600 -0.089 0.000 0.989 83 E CA 1.577 57.953 56.400 -0.040 0.000 0.800 83 E CB 0.171 29.849 29.700 -0.035 0.000 0.746 83 E HN 0.422 nan 8.360 nan 0.000 0.452 84 Q N -1.108 118.604 119.800 -0.146 0.000 2.389 84 Q HA -0.008 4.332 4.340 0.000 0.000 0.204 84 Q C 0.095 175.744 176.000 -0.585 0.000 0.944 84 Q CA 0.518 56.119 55.803 -0.336 0.000 0.908 84 Q CB 0.397 28.903 28.738 -0.387 0.000 1.002 84 Q HN 0.263 nan 8.270 nan 0.000 0.493 85 H N -0.377 118.663 119.070 -0.050 0.000 2.514 85 H HA 0.136 4.692 4.556 0.000 0.000 0.226 85 H C -1.962 173.338 175.328 -0.047 0.000 1.421 85 H CA -1.571 54.445 56.048 -0.053 0.000 1.394 85 H CB 0.979 30.694 29.762 -0.078 0.000 1.701 85 H HN 0.115 nan 8.280 nan 0.000 0.515 86 P HA -0.124 nan 4.420 nan 0.000 0.225 86 P C 0.805 178.120 177.300 0.025 0.000 1.148 86 P CA 0.989 64.101 63.100 0.020 0.000 0.779 86 P CB 0.524 32.225 31.700 0.002 0.000 0.780 87 E N -0.580 119.640 120.200 0.033 0.000 2.358 87 E HA 0.060 4.410 4.350 0.000 0.000 0.195 87 E C 0.830 177.439 176.600 0.015 0.000 1.010 87 E CA -0.111 56.301 56.400 0.020 0.000 0.856 87 E CB -0.113 29.596 29.700 0.016 0.000 0.795 87 E HN 0.322 nan 8.360 nan 0.000 0.504 88 L N 1.730 122.965 121.223 0.019 0.000 2.397 88 L HA 0.105 4.445 4.340 0.000 0.000 0.271 88 L C 0.141 177.031 176.870 0.035 0.000 1.148 88 L CA -0.217 54.629 54.840 0.010 0.000 0.825 88 L CB 0.554 42.572 42.059 -0.069 0.000 1.117 88 L HN -0.059 nan 8.230 nan 0.000 0.456 89 D N 4.424 124.877 120.400 0.089 0.000 2.462 89 D HA 0.362 5.002 4.640 0.000 0.000 0.249 89 D C -0.670 175.701 176.300 0.119 0.000 1.117 89 D CA -0.243 53.791 54.000 0.058 0.000 0.900 89 D CB 0.526 41.330 40.800 0.007 0.000 1.039 89 D HN 0.215 nan 8.370 nan 0.000 0.516 90 I N 3.791 124.414 120.570 0.089 0.000 2.362 90 I HA 0.401 4.571 4.170 0.000 0.000 0.289 90 I C 0.661 176.854 176.117 0.126 0.000 0.994 90 I CA -0.690 60.694 61.300 0.141 0.000 1.158 90 I CB 1.313 39.367 38.000 0.090 0.000 1.315 90 I HN 0.006 nan 8.210 nan 0.000 0.451 91 R N 6.146 126.685 120.500 0.066 0.000 2.873 91 R HA 0.784 5.124 4.340 0.000 0.000 0.264 91 R C -1.022 175.333 176.300 0.092 0.000 1.026 91 R CA -1.023 55.060 56.100 -0.028 0.000 1.002 91 R CB 2.478 32.473 30.300 -0.508 0.000 1.174 91 R HN 0.473 nan 8.270 nan 0.000 0.488 92 I N 0.882 121.495 120.570 0.072 0.000 2.509 92 I HA 0.347 4.517 4.170 0.000 0.000 0.293 92 I C -0.723 175.336 176.117 -0.097 0.000 1.020 92 I CA -1.141 60.052 61.300 -0.179 0.000 1.088 92 I CB 2.377 39.899 38.000 -0.797 0.000 1.267 92 I HN 0.148 nan 8.210 nan 0.000 0.430 93 V N 6.112 125.931 119.914 -0.157 0.000 2.357 93 V HA 0.416 4.536 4.120 0.000 0.000 0.284 93 V C -0.442 175.553 176.094 -0.165 0.000 1.018 93 V CA -0.419 61.844 62.300 -0.062 0.000 0.841 93 V CB 1.163 32.990 31.823 0.007 0.000 0.991 93 V HN 0.390 nan 8.190 nan 0.000 0.437 94 F N 1.939 121.948 119.950 0.099 0.000 2.399 94 F HA 0.347 4.874 4.527 -0.000 0.000 0.328 94 F C 1.713 177.567 175.800 0.089 0.000 1.084 94 F CA -0.109 57.943 58.000 0.086 0.000 1.053 94 F CB 1.868 40.945 39.000 0.127 0.000 1.209 94 F HN 0.433 nan 8.300 nan 0.000 0.502 95 S N -0.058 115.834 115.700 0.319 0.000 2.387 95 S HA -0.085 4.385 4.470 0.000 0.000 0.226 95 S C 0.465 175.168 174.600 0.173 0.000 1.026 95 S CA 0.959 59.274 58.200 0.192 0.000 0.972 95 S CB -0.027 63.269 63.200 0.160 0.000 0.814 95 S HN 0.474 nan 8.310 nan 0.000 0.477 96 S N 0.303 116.122 115.700 0.198 0.000 2.680 96 S HA 0.278 4.748 4.470 0.000 0.000 0.262 96 S C 0.512 175.086 174.600 -0.043 0.000 1.138 96 S CA -0.425 57.821 58.200 0.077 0.000 1.072 96 S CB 1.107 64.306 63.200 -0.001 0.000 1.097 96 S HN 0.238 nan 8.310 nan 0.000 0.468 97 S N 4.193 119.869 115.700 -0.039 0.000 2.561 97 S HA 0.102 4.572 4.470 0.000 0.000 0.225 97 S C 1.501 175.927 174.600 -0.290 0.000 0.977 97 S CA -0.110 57.894 58.200 -0.328 0.000 0.926 97 S CB -0.108 63.065 63.200 -0.045 0.000 0.769 97 S HN 0.606 nan 8.310 nan 0.000 0.533 98 R N 1.713 122.099 120.500 -0.189 0.000 2.275 98 R HA 0.166 4.506 4.340 0.000 0.000 0.199 98 R C 0.193 176.309 176.300 -0.306 0.000 0.989 98 R CA 0.258 56.248 56.100 -0.183 0.000 1.016 98 R CB -1.254 28.986 30.300 -0.099 0.000 0.918 98 R HN 0.410 nan 8.270 nan 0.000 0.473 99 T N 2.632 116.894 114.554 -0.487 0.000 2.934 99 T HA -0.001 4.349 4.350 0.000 0.000 0.306 99 T C 0.595 174.845 174.700 -0.749 0.000 1.042 99 T CA 0.239 61.941 62.100 -0.662 0.000 1.145 99 T CB 0.733 69.020 68.868 -0.968 0.000 0.982 99 T HN -0.161 nan 8.240 nan 0.000 0.544 100 K N 3.035 123.166 120.400 -0.448 0.000 2.295 100 K HA 0.184 4.504 4.320 0.000 0.000 0.270 100 K C 1.641 178.087 176.600 -0.257 0.000 1.011 100 K CA -0.367 55.724 56.287 -0.327 0.000 0.953 100 K CB 0.439 32.785 32.500 -0.257 0.000 0.956 100 K HN 0.513 nan 8.250 nan 0.000 0.477 101 L N 1.332 122.453 121.223 -0.171 0.000 2.089 101 L HA -0.218 4.122 4.340 0.000 0.000 0.213 101 L C 0.438 177.365 176.870 0.095 0.000 1.079 101 L CA 1.530 56.370 54.840 -0.001 0.000 0.758 101 L CB -0.529 41.454 42.059 -0.128 0.000 0.891 101 L HN 0.690 nan 8.230 nan 0.000 0.433 102 Y N -4.558 115.744 120.300 0.003 0.000 2.702 102 Y HA 0.448 4.998 4.550 0.000 0.000 0.336 102 Y C -0.402 175.487 175.900 -0.019 0.000 1.203 102 Y CA -2.621 55.476 58.100 -0.005 0.000 1.072 102 Y CB 0.367 38.816 38.460 -0.019 0.000 1.327 102 Y HN -0.288 nan 8.280 nan 0.000 0.456 103 K N 1.428 121.933 120.400 0.175 0.000 2.466 103 K HA 0.393 4.713 4.320 0.000 0.000 0.278 103 K C 1.126 177.786 176.600 0.100 0.000 1.048 103 K CA 1.981 58.319 56.287 0.084 0.000 1.088 103 K CB -0.295 32.258 32.500 0.087 0.000 0.884 103 K HN 1.463 nan 8.250 nan 0.000 0.478 104 G N 2.014 110.806 108.800 -0.012 0.000 2.217 104 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 104 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 104 G C 0.187 175.019 174.900 -0.113 0.000 0.990 104 G CA 0.323 45.417 45.100 -0.011 0.000 0.627 104 G HN 0.869 nan 8.290 nan 0.000 0.522 105 S N 1.644 117.118 115.700 -0.376 0.000 2.576 105 S HA 0.537 5.007 4.470 0.000 0.000 0.276 105 S C -0.263 174.174 174.600 -0.272 0.000 1.339 105 S CA -0.222 57.661 58.200 -0.530 0.000 1.039 105 S CB 1.492 64.006 63.200 -1.144 0.000 0.902 105 S HN 0.225 nan 8.310 nan 0.000 0.516 106 P HA 0.146 nan 4.420 nan 0.000 0.255 106 P C -0.208 177.032 177.300 -0.100 0.000 1.248 106 P CA 0.117 63.153 63.100 -0.106 0.000 0.807 106 P CB 0.003 31.667 31.700 -0.059 0.000 1.150 107 T N 0.798 115.279 114.554 -0.123 0.000 2.795 107 T HA 0.353 4.703 4.350 0.000 0.000 0.282 107 T C 0.472 175.124 174.700 -0.080 0.000 0.980 107 T CA -0.273 61.790 62.100 -0.062 0.000 1.012 107 T CB 1.252 70.122 68.868 0.005 0.000 0.936 107 T HN 0.062 nan 8.240 nan 0.000 0.457 108 S N 2.689 118.356 115.700 -0.054 0.000 2.652 108 S HA 0.339 4.809 4.470 0.000 0.000 0.270 108 S C 1.010 175.627 174.600 0.028 0.000 1.243 108 S CA -0.825 57.312 58.200 -0.104 0.000 0.999 108 S CB 0.436 63.557 63.200 -0.131 0.000 0.973 108 S HN 0.727 nan 8.310 nan 0.000 0.544 109 Y N 0.869 121.047 120.300 -0.203 0.000 2.165 109 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 109 Y C 2.774 178.477 175.900 -0.329 0.000 1.155 109 Y CA 0.536 58.504 58.100 -0.221 0.000 1.164 109 Y CB -0.804 37.230 38.460 -0.709 0.000 0.978 109 Y HN 0.905 nan 8.280 nan 0.000 0.513 110 G N 0.217 108.795 108.800 -0.369 0.000 2.446 110 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 110 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 110 G C 1.269 176.035 174.900 -0.224 0.000 1.168 110 G CA 1.139 45.848 45.100 -0.651 0.000 0.771 110 G HN 0.431 nan 8.290 nan 0.000 0.551 111 E N -0.465 119.727 120.200 -0.013 0.000 2.110 111 E HA -0.090 4.260 4.350 0.000 0.000 0.193 111 E C 2.069 178.750 176.600 0.135 0.000 0.988 111 E CA 0.708 57.151 56.400 0.073 0.000 0.804 111 E CB -0.232 29.507 29.700 0.065 0.000 0.745 111 E HN 0.496 nan 8.360 nan 0.000 0.458 112 F N 1.103 121.091 119.950 0.064 0.000 2.134 112 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 112 F C 2.168 178.121 175.800 0.255 0.000 1.097 112 F CA 1.188 59.297 58.000 0.181 0.000 1.264 112 F CB -0.234 38.880 39.000 0.191 0.000 1.001 112 F HN 0.015 nan 8.300 nan 0.000 0.479 113 C N 0.624 120.126 119.300 0.338 0.000 2.429 113 C HA -0.166 4.294 4.460 0.000 0.000 0.277 113 C C 2.647 177.756 174.990 0.199 0.000 1.262 113 C CA 1.425 60.598 59.018 0.259 0.000 1.733 113 C CB -1.190 26.613 27.740 0.105 0.000 2.010 113 C HN 0.543 nan 8.230 nan 0.000 0.483 114 E N 0.709 121.022 120.200 0.188 0.000 2.058 114 E HA -0.254 4.096 4.350 0.000 0.000 0.194 114 E C 2.226 178.846 176.600 0.035 0.000 0.997 114 E CA 1.328 57.835 56.400 0.179 0.000 0.801 114 E CB -0.202 29.608 29.700 0.182 0.000 0.746 114 E HN 0.607 nan 8.360 nan 0.000 0.450 115 K N 0.288 120.647 120.400 -0.068 0.000 2.147 115 K HA -0.179 4.141 4.320 0.000 0.000 0.205 115 K C 0.909 177.260 176.600 -0.415 0.000 1.049 115 K CA 1.521 57.653 56.287 -0.258 0.000 0.936 115 K CB -0.044 32.230 32.500 -0.377 0.000 0.722 115 K HN 0.239 nan 8.250 nan 0.000 0.446 116 H N -1.362 117.587 119.070 -0.202 0.000 2.520 116 H HA 0.245 4.801 4.556 -0.000 0.000 0.284 116 H C 0.469 175.780 175.328 -0.029 0.000 1.037 116 H CA 0.439 56.388 56.048 -0.164 0.000 1.168 116 H CB 1.083 30.661 29.762 -0.307 0.000 1.497 116 H HN 0.493 nan 8.280 nan 0.000 0.547 117 G N 1.194 110.043 108.800 0.082 0.000 2.221 117 G HA2 -0.296 3.664 3.960 0.000 0.000 0.265 117 G HA3 -0.296 3.664 3.960 0.000 0.000 0.265 117 G C -0.013 174.978 174.900 0.152 0.000 1.041 117 G CA 0.104 45.266 45.100 0.104 0.000 0.807 117 G HN 0.396 nan 8.290 nan 0.000 0.502 118 I N 0.311 121.007 120.570 0.210 0.000 2.331 118 I HA 0.268 4.438 4.170 0.000 0.000 0.292 118 I C 0.743 177.042 176.117 0.303 0.000 0.998 118 I CA -0.590 60.851 61.300 0.235 0.000 1.267 118 I CB 1.167 39.303 38.000 0.227 0.000 1.386 118 I HN -0.030 nan 8.210 nan 0.000 0.476 119 K N 7.056 127.571 120.400 0.191 0.000 2.322 119 K HA 0.477 4.797 4.320 0.000 0.000 0.283 119 K C -0.770 176.039 176.600 0.348 0.000 1.042 119 K CA -0.049 56.342 56.287 0.174 0.000 0.958 119 K CB 0.790 33.212 32.500 -0.128 0.000 0.984 119 K HN 0.466 nan 8.250 nan 0.000 0.473 120 F N -0.377 119.788 119.950 0.359 0.000 2.685 120 F HA 0.817 5.344 4.527 0.000 0.000 0.315 120 F C -1.303 174.768 175.800 0.452 0.000 1.126 120 F CA -1.123 57.135 58.000 0.430 0.000 0.950 120 F CB 1.207 40.431 39.000 0.374 0.000 1.360 120 F HN 0.488 nan 8.300 nan 0.000 0.469 121 A N 0.815 123.808 122.820 0.289 0.000 2.588 121 A HA 0.708 5.028 4.320 0.000 0.000 0.290 121 A C -2.251 175.452 177.584 0.198 0.000 1.136 121 A CA -0.790 51.223 52.037 -0.041 0.000 0.681 121 A CB 1.547 20.254 19.000 -0.488 0.000 1.282 121 A HN 0.803 nan 8.150 nan 0.000 0.421 122 D N 0.464 120.915 120.400 0.085 0.000 2.362 122 D HA 0.606 5.247 4.640 0.000 0.000 0.247 122 D C 0.050 176.368 176.300 0.030 0.000 1.050 122 D CA -0.113 53.973 54.000 0.144 0.000 0.839 122 D CB 1.415 42.303 40.800 0.146 0.000 1.283 122 D HN 0.492 nan 8.370 nan 0.000 0.477 123 K N 0.006 120.438 120.400 0.052 0.000 8.070 123 K HA -0.196 4.124 4.320 0.000 0.000 0.487 123 K C -0.287 176.291 176.600 -0.038 0.000 0.363 123 K CA 1.159 57.452 56.287 0.011 0.000 1.957 123 K CB -1.159 31.339 32.500 -0.004 0.000 0.676 123 K HN 0.354 nan 8.250 nan 0.000 0.908 124 L N 0.462 121.627 121.223 -0.097 0.000 2.376 124 L HA 0.536 4.876 4.340 0.000 0.000 0.258 124 L C -0.040 176.676 176.870 -0.255 0.000 1.013 124 L CA -0.738 54.013 54.840 -0.148 0.000 0.822 124 L CB 1.405 43.383 42.059 -0.135 0.000 1.388 124 L HN 0.193 nan 8.230 nan 0.000 0.413 125 I N 3.350 123.757 120.570 -0.272 0.000 2.533 125 I HA 0.138 4.308 4.170 0.000 0.000 0.284 125 I C -1.765 174.083 176.117 -0.449 0.000 1.109 125 I CA -1.294 59.771 61.300 -0.392 0.000 1.412 125 I CB 0.705 38.583 38.000 -0.203 0.000 1.396 125 I HN 0.380 nan 8.210 nan 0.000 0.543 126 P HA 0.026 nan 4.420 nan 0.000 0.268 126 P C 0.252 177.368 177.300 -0.308 0.000 1.205 126 P CA -0.055 62.692 63.100 -0.587 0.000 0.771 126 P CB 0.936 32.070 31.700 -0.944 0.000 0.858 127 A N 3.208 125.918 122.820 -0.182 0.000 1.933 127 A HA -0.213 4.107 4.320 0.000 0.000 0.218 127 A C 1.767 179.336 177.584 -0.024 0.000 1.175 127 A CA 1.624 53.609 52.037 -0.086 0.000 0.628 127 A CB -1.004 17.955 19.000 -0.068 0.000 0.814 127 A HN 0.589 nan 8.150 nan 0.000 0.444 128 E N -0.683 119.505 120.200 -0.021 0.000 2.118 128 E HA -0.231 4.119 4.350 0.000 0.000 0.195 128 E C 1.573 178.294 176.600 0.200 0.000 0.992 128 E CA 1.450 57.891 56.400 0.070 0.000 0.804 128 E CB -0.344 29.405 29.700 0.082 0.000 0.741 128 E HN 0.834 nan 8.360 nan 0.000 0.458 129 W N 0.602 121.879 121.300 -0.038 0.000 2.378 129 W HA 0.041 4.701 4.660 0.000 0.000 0.313 129 W C 2.106 178.604 176.519 -0.035 0.000 1.197 129 W CA 0.294 57.619 57.345 -0.034 0.000 1.304 129 W CB -1.062 28.375 29.460 -0.037 0.000 1.148 129 W HN 0.045 nan 8.180 nan 0.000 0.494 130 I N 0.355 121.043 120.570 0.198 0.000 2.335 130 I HA -0.311 3.859 4.170 0.000 0.000 0.251 130 I C 1.963 178.115 176.117 0.059 0.000 1.129 130 I CA 1.533 62.887 61.300 0.091 0.000 1.402 130 I CB -0.505 37.514 38.000 0.031 0.000 1.069 130 I HN -0.067 nan 8.210 nan 0.000 0.424 131 K N 0.471 120.907 120.400 0.060 0.000 2.459 131 K HA 0.053 4.373 4.320 0.000 0.000 0.193 131 K C 0.241 176.864 176.600 0.038 0.000 1.030 131 K CA 0.072 56.382 56.287 0.038 0.000 1.026 131 K CB 0.055 32.573 32.500 0.029 0.000 0.809 131 K HN 0.358 nan 8.250 nan 0.000 0.504 132 E N 2.578 122.810 120.200 0.052 0.000 2.413 132 E HA -0.005 4.345 4.350 0.000 0.000 0.263 132 E C -2.313 174.296 176.600 0.014 0.000 1.015 132 E CA -1.665 54.753 56.400 0.030 0.000 0.916 132 E CB 0.178 29.890 29.700 0.019 0.000 0.947 132 E HN 0.043 nan 8.360 nan 0.000 0.440 133 P HA -0.078 nan 4.420 nan 0.000 0.265 133 P C -0.554 176.745 177.300 -0.002 0.000 1.193 133 P CA 0.218 63.320 63.100 0.004 0.000 0.765 133 P CB 0.527 32.229 31.700 0.004 0.000 0.823 134 K N 3.674 124.074 120.400 -0.001 0.000 2.524 134 K HA -0.016 4.304 4.320 0.000 0.000 0.279 134 K C 0.468 177.066 176.600 -0.003 0.000 0.993 134 K CA 0.333 56.618 56.287 -0.003 0.000 1.030 134 K CB 0.220 32.722 32.500 0.003 0.000 0.891 134 K HN 0.501 nan 8.250 nan 0.000 0.488 135 K N 0.698 121.092 120.400 -0.010 0.000 2.433 135 K HA 0.408 4.728 4.320 0.000 0.000 0.252 135 K C -0.827 175.770 176.600 -0.006 0.000 1.015 135 K CA -1.019 55.263 56.287 -0.007 0.000 0.860 135 K CB 1.131 33.621 32.500 -0.016 0.000 1.359 135 K HN 0.454 nan 8.250 nan 0.000 0.452 136 E N 0.941 121.141 120.200 0.001 0.000 2.344 136 E HA 0.324 4.674 4.350 0.000 0.000 0.270 136 E C -0.556 176.016 176.600 -0.045 0.000 1.021 136 E CA -0.729 55.674 56.400 0.006 0.000 0.887 136 E CB 0.792 30.505 29.700 0.021 0.000 0.997 136 E HN 0.393 nan 8.360 nan 0.000 0.429 137 V N 5.299 125.147 119.914 -0.111 0.000 2.427 137 V HA 0.398 4.518 4.120 0.000 0.000 0.286 137 V C -1.846 174.021 176.094 -0.380 0.000 1.034 137 V CA -1.411 60.692 62.300 -0.328 0.000 0.893 137 V CB 1.880 33.276 31.823 -0.712 0.000 0.982 137 V HN 0.823 nan 8.190 nan 0.000 0.452 138 P HA 0.158 nan 4.420 nan 0.000 0.237 138 P C 0.520 177.732 177.300 -0.147 0.000 1.788 138 P CA -0.002 63.021 63.100 -0.128 0.000 1.061 138 P CB -0.165 31.505 31.700 -0.051 0.000 1.967 139 F N 1.654 121.640 119.950 0.059 0.000 2.408 139 F HA -0.147 4.380 4.527 0.000 0.000 0.300 139 F C 2.072 177.891 175.800 0.032 0.000 1.090 139 F CA 0.864 58.894 58.000 0.049 0.000 1.427 139 F CB -0.359 38.669 39.000 0.046 0.000 1.070 139 F HN 0.215 nan 8.300 nan 0.000 0.549 140 D N 0.462 120.965 120.400 0.172 0.000 2.378 140 D HA -0.144 4.496 4.640 0.000 0.000 0.222 140 D C 1.366 177.718 176.300 0.087 0.000 0.980 140 D CA 0.693 54.762 54.000 0.115 0.000 0.907 140 D CB -0.364 40.489 40.800 0.088 0.000 0.899 140 D HN 0.347 nan 8.370 nan 0.000 0.527 141 R N -0.960 119.580 120.500 0.067 0.000 2.476 141 R HA 0.267 4.607 4.340 0.000 0.000 0.276 141 R C -0.231 176.057 176.300 -0.020 0.000 0.941 141 R CA -0.504 55.628 56.100 0.054 0.000 1.088 141 R CB 0.744 31.096 30.300 0.087 0.000 1.216 141 R HN 0.011 nan 8.270 nan 0.000 0.533 142 L N 0.529 121.760 121.223 0.013 0.000 2.298 142 L HA 0.486 4.826 4.340 0.000 0.000 0.268 142 L C -0.378 176.533 176.870 0.069 0.000 1.010 142 L CA -0.771 54.073 54.840 0.007 0.000 0.812 142 L CB 1.325 43.417 42.059 0.055 0.000 1.331 142 L HN -0.155 nan 8.230 nan 0.000 0.450 143 K N 0.220 120.652 120.400 0.053 0.000 2.464 143 K HA 0.507 4.827 4.320 0.000 0.000 0.253 143 K C -0.988 175.647 176.600 0.059 0.000 0.933 143 K CA -0.916 55.403 56.287 0.053 0.000 0.801 143 K CB 2.720 35.236 32.500 0.027 0.000 1.271 143 K HN 0.361 nan 8.250 nan 0.000 0.430 144 R N 1.583 122.114 120.500 0.051 0.000 2.490 144 R HA 0.188 4.528 4.340 0.000 0.000 0.280 144 R C 0.215 176.528 176.300 0.021 0.000 1.077 144 R CA 0.148 56.273 56.100 0.041 0.000 1.065 144 R CB 0.558 30.867 30.300 0.015 0.000 1.003 144 R HN 0.664 nan 8.270 nan 0.000 0.470 145 K N 0.000 120.410 120.400 0.016 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.288 56.287 0.002 0.000 0.838 145 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543