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_A 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 0.000 174.618 174.600 0.030 0.000 1.055 17 S CA 0.000 58.223 58.200 0.038 0.000 1.107 17 S CB 0.000 63.220 63.200 0.034 0.000 0.593 18 G N 0.335 109.146 108.800 0.018 0.000 2.408 18 G HA2 -0.042 3.918 3.960 0.000 0.000 0.217 18 G HA3 -0.042 3.918 3.960 0.000 0.000 0.217 18 G C 1.177 176.081 174.900 0.007 0.000 1.150 18 G CA 1.030 46.136 45.100 0.010 0.000 0.776 18 G HN 0.841 nan 8.290 nan 0.000 0.542 19 L N 0.602 121.830 121.223 0.009 0.000 2.017 19 L HA 0.027 4.367 4.340 0.000 0.000 0.208 19 L C 2.521 179.393 176.870 0.004 0.000 1.073 19 L CA 2.449 57.291 54.840 0.004 0.000 0.745 19 L CB -0.660 41.402 42.059 0.005 0.000 0.894 19 L HN 0.369 nan 8.230 nan 0.000 0.432 20 E N -0.773 119.442 120.200 0.025 0.000 2.077 20 E HA -0.238 4.112 4.350 0.000 0.000 0.193 20 E C 1.678 178.282 176.600 0.008 0.000 0.989 20 E CA 1.414 57.843 56.400 0.047 0.000 0.800 20 E CB -0.003 29.769 29.700 0.120 0.000 0.746 20 E HN 0.601 nan 8.360 nan 0.000 0.452 21 D N 0.254 120.655 120.400 0.002 0.000 2.144 21 D HA -0.128 4.512 4.640 0.000 0.000 0.200 21 D C 1.723 178.001 176.300 -0.037 0.000 0.978 21 D CA 0.917 54.902 54.000 -0.026 0.000 0.833 21 D CB -0.064 40.729 40.800 -0.012 0.000 0.961 21 D HN 0.163 nan 8.370 nan 0.000 0.470 22 K N 0.495 120.878 120.400 -0.028 0.000 2.097 22 K HA -0.044 4.276 4.320 0.000 0.000 0.205 22 K C 2.214 178.781 176.600 -0.054 0.000 1.050 22 K CA 0.448 56.715 56.287 -0.032 0.000 0.938 22 K CB 0.049 32.536 32.500 -0.022 0.000 0.718 22 K HN -0.016 nan 8.250 nan 0.000 0.442 23 V N 0.971 120.845 119.914 -0.067 0.000 2.358 23 V HA -0.230 3.890 4.120 0.000 0.000 0.246 23 V C 2.176 178.158 176.094 -0.186 0.000 1.047 23 V CA 1.720 63.955 62.300 -0.108 0.000 1.035 23 V CB -0.294 31.469 31.823 -0.099 0.000 0.658 23 V HN 0.250 nan 8.190 nan 0.000 0.452 24 S N -0.407 115.176 115.700 -0.195 0.000 2.353 24 S HA -0.230 4.240 4.470 0.000 0.000 0.222 24 S C 2.004 176.545 174.600 -0.098 0.000 1.035 24 S CA 1.664 59.717 58.200 -0.246 0.000 1.025 24 S CB -0.278 62.830 63.200 -0.154 0.000 0.902 24 S HN 0.581 nan 8.310 nan 0.000 0.440 25 K N 0.681 121.047 120.400 -0.056 0.000 2.097 25 K HA -0.175 4.145 4.320 0.000 0.000 0.206 25 K C 2.408 178.998 176.600 -0.017 0.000 1.049 25 K CA 1.412 57.688 56.287 -0.018 0.000 0.933 25 K CB -0.201 32.288 32.500 -0.018 0.000 0.717 25 K HN 0.224 nan 8.250 nan 0.000 0.442 26 Q N 1.168 120.943 119.800 -0.042 0.000 2.050 26 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 26 Q C 1.891 177.876 176.000 -0.026 0.000 0.980 26 Q CA 1.371 57.153 55.803 -0.034 0.000 0.840 26 Q CB -0.158 28.552 28.738 -0.047 0.000 0.898 26 Q HN 0.093 nan 8.270 nan 0.000 0.424 27 L N 0.836 122.021 121.223 -0.062 0.000 2.017 27 L HA -0.138 4.202 4.340 0.000 0.000 0.208 27 L C 2.162 179.092 176.870 0.101 0.000 1.073 27 L CA 1.991 56.821 54.840 -0.017 0.000 0.745 27 L CB -1.074 40.874 42.059 -0.184 0.000 0.894 27 L HN 0.352 nan 8.230 nan 0.000 0.432 28 E N -0.775 119.506 120.200 0.135 0.000 2.038 28 E HA -0.220 4.130 4.350 0.000 0.000 0.195 28 E C 2.230 178.871 176.600 0.069 0.000 1.000 28 E CA 1.702 58.184 56.400 0.137 0.000 0.803 28 E CB -0.191 29.582 29.700 0.122 0.000 0.750 28 E HN 0.586 nan 8.360 nan 0.000 0.448 29 S N 0.827 116.551 115.700 0.041 0.000 2.400 29 S HA -0.132 4.338 4.470 0.000 0.000 0.232 29 S C 1.627 176.242 174.600 0.026 0.000 1.025 29 S CA 0.962 59.177 58.200 0.025 0.000 0.993 29 S CB -0.086 63.122 63.200 0.013 0.000 0.808 29 S HN 0.026 nan 8.310 nan 0.000 0.478 30 K N 0.973 121.392 120.400 0.031 0.000 2.444 30 K HA 0.252 4.572 4.320 0.000 0.000 0.193 30 K C 1.326 177.950 176.600 0.040 0.000 1.024 30 K CA 0.572 56.877 56.287 0.029 0.000 1.077 30 K CB -0.438 32.076 32.500 0.023 0.000 0.833 30 K HN 0.616 nan 8.250 nan 0.000 0.517 31 G N 2.020 110.851 108.800 0.052 0.000 2.160 31 G HA2 -0.220 3.741 3.960 0.000 0.000 0.251 31 G HA3 -0.220 3.741 3.960 0.000 0.000 0.251 31 G C 0.083 175.028 174.900 0.074 0.000 1.008 31 G CA -0.184 44.949 45.100 0.055 0.000 0.724 31 G HN 0.190 nan 8.290 nan 0.000 0.514 32 I N 0.732 121.368 120.570 0.110 0.000 2.371 32 I HA 0.286 4.456 4.170 0.000 0.000 0.290 32 I C 0.782 177.040 176.117 0.236 0.000 1.028 32 I CA -0.698 60.687 61.300 0.142 0.000 1.345 32 I CB 1.042 39.119 38.000 0.129 0.000 1.407 32 I HN -0.039 nan 8.210 nan 0.000 0.501 33 K N 6.670 127.167 120.400 0.161 0.000 2.107 33 K HA 0.608 4.928 4.320 0.000 0.000 0.251 33 K C -0.506 176.254 176.600 0.267 0.000 1.012 33 K CA -0.207 56.145 56.287 0.108 0.000 0.920 33 K CB 1.253 33.769 32.500 0.026 0.000 1.033 33 K HN 0.550 nan 8.250 nan 0.000 0.478 34 F N -2.465 117.520 119.950 0.057 0.000 2.744 34 F HA 0.363 4.890 4.527 0.000 0.000 0.311 34 F C -0.956 174.914 175.800 0.117 0.000 1.144 34 F CA -1.116 56.935 58.000 0.084 0.000 0.938 34 F CB 1.092 40.142 39.000 0.083 0.000 1.292 34 F HN 0.316 nan 8.300 nan 0.000 0.444 35 E N 1.297 121.698 120.200 0.335 0.000 2.175 35 E HA 0.224 4.574 4.350 0.000 0.000 0.278 35 E C -2.023 174.836 176.600 0.432 0.000 0.969 35 E CA -0.949 55.611 56.400 0.267 0.000 0.796 35 E CB 2.352 32.233 29.700 0.301 0.000 1.104 35 E HN 0.632 nan 8.360 nan 0.000 0.395 36 Y N 2.586 123.010 120.300 0.206 0.000 2.385 36 Y HA 0.076 4.626 4.550 0.000 0.000 0.341 36 Y C 0.046 176.010 175.900 0.107 0.000 0.965 36 Y CA -0.799 57.442 58.100 0.234 0.000 1.180 36 Y CB 0.262 38.880 38.460 0.263 0.000 1.139 36 Y HN 0.658 nan 8.280 nan 0.000 0.502 37 E N 2.913 122.918 120.200 -0.326 0.000 2.403 37 E HA -0.357 3.993 4.350 0.000 0.000 0.241 37 E C 0.666 177.151 176.600 -0.191 0.000 1.201 37 E CA 0.939 57.142 56.400 -0.327 0.000 0.721 37 E CB -0.461 28.902 29.700 -0.562 0.000 1.245 37 E HN 0.739 nan 8.360 nan 0.000 0.392 38 E N -0.546 119.577 120.200 -0.128 0.000 2.250 38 E HA 0.019 4.369 4.350 0.000 0.000 0.192 38 E C -0.217 176.007 176.600 -0.628 0.000 0.986 38 E CA 0.883 57.074 56.400 -0.349 0.000 0.849 38 E CB 0.401 29.907 29.700 -0.325 0.000 0.797 38 E HN 0.345 nan 8.360 nan 0.000 0.482 39 W N 0.696 121.992 121.300 -0.007 0.000 2.702 39 W HA 0.484 5.144 4.660 0.000 0.000 0.331 39 W C -0.470 176.049 176.519 -0.001 0.000 1.049 39 W CA -0.940 56.405 57.345 0.000 0.000 1.230 39 W CB 1.354 30.820 29.460 0.010 0.000 1.408 39 W HN -0.387 nan 8.180 nan 0.000 0.492 40 K N 1.723 122.275 120.400 0.252 0.000 2.164 40 K HA 0.641 4.961 4.320 0.000 0.000 0.258 40 K C -1.059 175.649 176.600 0.180 0.000 0.951 40 K CA -1.011 55.372 56.287 0.161 0.000 0.844 40 K CB 2.146 34.703 32.500 0.095 0.000 1.099 40 K HN 0.184 nan 8.250 nan 0.000 0.435 41 V N 4.449 124.456 119.914 0.154 0.000 2.313 41 V HA 0.237 4.357 4.120 0.000 0.000 0.278 41 V C -2.121 174.088 176.094 0.192 0.000 1.017 41 V CA -1.754 60.633 62.300 0.146 0.000 0.823 41 V CB 0.724 32.616 31.823 0.115 0.000 1.010 41 V HN 0.703 nan 8.190 nan 0.000 0.443 42 P HA 0.542 nan 4.420 nan 0.000 0.274 42 P C -1.216 176.208 177.300 0.208 0.000 1.231 42 P CA -0.141 63.028 63.100 0.114 0.000 0.790 42 P CB 0.400 32.133 31.700 0.054 0.000 0.951 43 Y N -1.764 118.543 120.300 0.012 0.000 2.656 43 Y HA 0.685 5.235 4.550 0.000 0.000 0.334 43 Y C -1.883 174.021 175.900 0.006 0.000 1.179 43 Y CA -1.393 56.712 58.100 0.008 0.000 1.050 43 Y CB 0.588 39.053 38.460 0.007 0.000 1.308 43 Y HN 0.092 nan 8.280 nan 0.000 0.456 44 V N 3.346 123.305 119.914 0.075 0.000 2.540 44 V HA 0.429 4.549 4.120 0.000 0.000 0.302 44 V C -0.247 175.900 176.094 0.088 0.000 1.035 44 V CA -0.848 61.441 62.300 -0.019 0.000 0.873 44 V CB 1.802 33.627 31.823 0.004 0.000 0.992 44 V HN 0.710 nan 8.190 nan 0.000 0.428 45 I N 7.215 127.804 120.570 0.032 0.000 2.312 45 I HA 0.285 4.455 4.170 0.000 0.000 0.291 45 I C -1.443 174.704 176.117 0.049 0.000 1.031 45 I CA -1.423 59.929 61.300 0.087 0.000 1.293 45 I CB 1.427 39.471 38.000 0.074 0.000 1.403 45 I HN 0.530 nan 8.210 nan 0.000 0.484 46 P HA 0.092 nan 4.420 nan 0.000 0.269 46 P C -0.431 176.892 177.300 0.038 0.000 1.217 46 P CA -0.426 62.697 63.100 0.038 0.000 0.783 46 P CB 0.661 32.383 31.700 0.036 0.000 0.898 47 A N 2.093 124.931 122.820 0.030 0.000 2.407 47 A HA 0.467 4.787 4.320 0.000 0.000 0.248 47 A C 0.555 178.169 177.584 0.050 0.000 1.082 47 A CA -0.052 52.007 52.037 0.037 0.000 0.785 47 A CB -0.306 18.708 19.000 0.023 0.000 1.020 47 A HN 0.650 nan 8.150 nan 0.000 0.489 48 S N 1.449 117.204 115.700 0.092 0.000 2.542 48 S HA 0.583 5.053 4.470 0.000 0.000 0.293 48 S C -0.709 173.945 174.600 0.091 0.000 1.089 48 S CA -1.050 57.203 58.200 0.089 0.000 0.961 48 S CB 1.181 64.489 63.200 0.180 0.000 1.062 48 S HN 0.681 nan 8.310 nan 0.000 0.483 49 N N 1.062 119.702 118.700 -0.100 0.000 2.479 49 N HA 0.658 5.398 4.740 0.000 0.000 0.285 49 N C -0.919 174.353 175.510 -0.395 0.000 1.075 49 N CA -0.395 52.594 53.050 -0.101 0.000 0.967 49 N CB 0.635 39.074 38.487 -0.079 0.000 1.137 49 N HN 0.671 nan 8.380 nan 0.000 0.472 50 H N -1.437 117.645 119.070 0.020 0.000 2.960 50 H HA 0.633 5.189 4.556 0.000 0.000 0.338 50 H C -0.671 174.677 175.328 0.034 0.000 1.261 50 H CA -0.844 55.220 56.048 0.026 0.000 1.136 50 H CB 1.575 31.353 29.762 0.027 0.000 1.875 50 H HN 0.563 nan 8.280 nan 0.000 0.550 51 T N -1.757 112.902 114.554 0.175 0.000 2.900 51 T HA 0.532 4.882 4.350 0.000 0.000 0.295 51 T C -1.643 173.156 174.700 0.166 0.000 1.044 51 T CA -0.877 61.293 62.100 0.117 0.000 0.995 51 T CB 1.701 70.603 68.868 0.056 0.000 1.072 51 T HN 0.548 nan 8.240 nan 0.000 0.473 52 Y N 0.815 121.093 120.300 -0.037 0.000 2.425 52 Y HA 0.597 5.148 4.550 0.000 0.000 0.344 52 Y C -0.914 174.935 175.900 -0.086 0.000 0.969 52 Y CA -0.588 57.480 58.100 -0.052 0.000 1.052 52 Y CB 2.287 40.699 38.460 -0.080 0.000 1.215 52 Y HN 0.860 nan 8.280 nan 0.000 0.451 53 T N 8.564 122.852 114.554 -0.444 0.000 2.893 53 T HA 0.367 4.718 4.350 0.000 0.000 0.324 53 T C -2.731 171.645 174.700 -0.541 0.000 1.082 53 T CA -1.308 60.566 62.100 -0.377 0.000 0.983 53 T CB 0.854 69.597 68.868 -0.209 0.000 1.005 53 T HN 0.412 nan 8.240 nan 0.000 0.475 54 P HA 0.201 nan 4.420 nan 0.000 0.271 54 P C 0.596 177.818 177.300 -0.131 0.000 1.218 54 P CA -0.386 62.578 63.100 -0.227 0.000 0.780 54 P CB 0.747 32.489 31.700 0.070 0.000 0.901 55 D N 1.024 121.337 120.400 -0.145 0.000 2.144 55 D HA -0.061 4.579 4.640 0.000 0.000 0.199 55 D C 0.295 176.242 176.300 -0.588 0.000 0.984 55 D CA 1.690 55.457 54.000 -0.389 0.000 0.834 55 D CB -0.043 40.506 40.800 -0.419 0.000 0.955 55 D HN 0.334 nan 8.370 nan 0.000 0.465 56 F N -0.418 119.581 119.950 0.081 0.000 2.576 56 F HA 0.397 4.924 4.527 0.000 0.000 0.313 56 F C -0.437 175.410 175.800 0.079 0.000 1.078 56 F CA -1.274 56.770 58.000 0.074 0.000 0.921 56 F CB 1.916 40.947 39.000 0.053 0.000 1.232 56 F HN -0.330 nan 8.300 nan 0.000 0.459 57 L N 3.858 125.186 121.223 0.175 0.000 2.343 57 L HA 0.639 4.979 4.340 0.000 0.000 0.278 57 L C -1.473 175.372 176.870 -0.041 0.000 0.996 57 L CA -0.653 54.110 54.840 -0.129 0.000 0.831 57 L CB 0.766 42.696 42.059 -0.215 0.000 1.232 57 L HN 0.427 nan 8.230 nan 0.000 0.413 58 L N 7.363 128.541 121.223 -0.075 0.000 2.439 58 L HA 0.513 4.853 4.340 0.000 0.000 0.261 58 L C -1.262 175.581 176.870 -0.044 0.000 1.153 58 L CA -1.739 53.087 54.840 -0.024 0.000 0.808 58 L CB 0.310 42.366 42.059 -0.005 0.000 1.126 58 L HN 0.468 nan 8.230 nan 0.000 0.460 59 P HA -0.108 nan 4.420 nan 0.000 0.218 59 P C 0.492 177.786 177.300 -0.010 0.000 1.148 59 P CA 1.033 64.130 63.100 -0.005 0.000 0.822 59 P CB 0.093 31.795 31.700 0.003 0.000 0.784 60 N N -1.187 117.502 118.700 -0.017 0.000 2.434 60 N HA 0.097 4.837 4.740 0.000 0.000 0.196 60 N C 1.113 176.595 175.510 -0.046 0.000 1.183 60 N CA 0.659 53.699 53.050 -0.018 0.000 0.849 60 N CB -1.045 37.437 38.487 -0.007 0.000 0.992 60 N HN 0.154 nan 8.380 nan 0.000 0.460 61 G N -0.288 108.459 108.800 -0.089 0.000 2.157 61 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 61 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 61 G C -0.219 174.542 174.900 -0.231 0.000 0.979 61 G CA 0.046 45.045 45.100 -0.167 0.000 0.650 61 G HN 0.405 nan 8.290 nan 0.000 0.529 62 I N 0.896 121.363 120.570 -0.172 0.000 2.395 62 I HA 0.472 4.642 4.170 0.000 0.000 0.289 62 I C 0.337 176.366 176.117 -0.146 0.000 1.023 62 I CA -0.671 60.559 61.300 -0.117 0.000 1.350 62 I CB 0.558 38.511 38.000 -0.079 0.000 1.409 62 I HN -0.020 nan 8.210 nan 0.000 0.507 63 F N 5.374 125.334 119.950 0.016 0.000 2.399 63 F HA 0.519 5.046 4.527 0.000 0.000 0.334 63 F C 0.100 175.958 175.800 0.098 0.000 1.097 63 F CA -0.522 57.518 58.000 0.068 0.000 1.076 63 F CB 1.539 40.569 39.000 0.051 0.000 1.162 63 F HN 0.012 nan 8.300 nan 0.000 0.495 64 V N 2.749 122.882 119.914 0.364 0.000 2.638 64 V HA 0.430 4.550 4.120 0.000 0.000 0.306 64 V C -0.783 175.497 176.094 0.310 0.000 1.052 64 V CA -0.984 61.510 62.300 0.323 0.000 0.885 64 V CB 1.956 33.982 31.823 0.338 0.000 0.999 64 V HN 0.544 nan 8.190 nan 0.000 0.424 65 K N 3.085 123.608 120.400 0.204 0.000 2.244 65 K HA 0.689 5.009 4.320 0.000 0.000 0.260 65 K C -0.171 176.443 176.600 0.024 0.000 0.951 65 K CA -0.197 56.152 56.287 0.104 0.000 0.826 65 K CB 1.639 34.218 32.500 0.130 0.000 1.108 65 K HN 0.871 nan 8.250 nan 0.000 0.433 66 T N 1.022 115.602 114.554 0.043 0.000 2.837 66 T HA 0.640 4.990 4.350 0.000 0.000 0.285 66 T C -0.461 174.200 174.700 -0.065 0.000 0.984 66 T CA -0.785 61.315 62.100 -0.000 0.000 1.049 66 T CB 1.195 70.132 68.868 0.115 0.000 0.947 66 T HN 0.343 nan 8.240 nan 0.000 0.472 67 K N 1.165 121.485 120.400 -0.133 0.000 2.468 67 K HA 0.711 5.031 4.320 0.000 0.000 0.252 67 K C 0.554 177.226 176.600 0.119 0.000 0.932 67 K CA -0.459 55.789 56.287 -0.066 0.000 0.794 67 K CB 1.934 34.245 32.500 -0.314 0.000 1.241 67 K HN 0.788 nan 8.250 nan 0.000 0.428 68 G N 1.683 110.583 108.800 0.166 0.000 2.606 68 G HA2 0.386 4.346 3.960 0.000 0.000 0.213 68 G HA3 0.386 4.346 3.960 0.000 0.000 0.213 68 G C -0.197 174.897 174.900 0.323 0.000 2.020 68 G CA 0.235 45.468 45.100 0.221 0.000 0.814 68 G HN 0.632 nan 8.290 nan 0.000 0.685 69 L N -0.830 120.554 121.223 0.268 0.000 2.426 69 L HA 0.619 4.959 4.340 0.000 0.000 0.271 69 L C -0.531 176.532 176.870 0.321 0.000 1.169 69 L CA -0.353 54.682 54.840 0.324 0.000 0.836 69 L CB -0.019 42.170 42.059 0.217 0.000 1.112 69 L HN 0.568 nan 8.230 nan 0.000 0.465 70 W N 3.284 124.564 121.300 -0.034 0.000 2.516 70 W HA 0.617 5.277 4.660 0.000 0.000 0.293 70 W C 0.036 176.406 176.519 -0.249 0.000 1.006 70 W CA -1.092 56.068 57.345 -0.308 0.000 1.483 70 W CB 0.818 29.811 29.460 -0.778 0.000 1.316 70 W HN 0.850 nan 8.180 nan 0.000 0.411 71 E N 1.368 121.482 120.200 -0.142 0.000 2.369 71 E HA 0.061 4.411 4.350 0.000 0.000 0.255 71 E C 1.174 177.526 176.600 -0.414 0.000 1.172 71 E CA -0.041 56.241 56.400 -0.196 0.000 0.932 71 E CB 1.260 30.916 29.700 -0.073 0.000 1.040 71 E HN 0.253 nan 8.360 nan 0.000 0.454 72 S N 0.753 116.280 115.700 -0.289 0.000 2.374 72 S HA -0.207 4.263 4.470 0.000 0.000 0.227 72 S C 1.302 175.718 174.600 -0.306 0.000 1.037 72 S CA 1.618 59.626 58.200 -0.320 0.000 1.024 72 S CB -0.163 62.939 63.200 -0.164 0.000 0.861 72 S HN 0.452 nan 8.310 nan 0.000 0.456 73 D N 0.825 121.097 120.400 -0.212 0.000 2.144 73 D HA -0.084 4.556 4.640 0.000 0.000 0.199 73 D C 1.602 177.784 176.300 -0.196 0.000 0.984 73 D CA 1.044 54.942 54.000 -0.170 0.000 0.834 73 D CB -0.394 40.340 40.800 -0.110 0.000 0.955 73 D HN 0.452 nan 8.370 nan 0.000 0.465 74 D N 0.520 120.780 120.400 -0.233 0.000 2.097 74 D HA -0.106 4.534 4.640 0.000 0.000 0.195 74 D C 2.194 178.314 176.300 -0.300 0.000 0.989 74 D CA 0.613 54.515 54.000 -0.164 0.000 0.827 74 D CB -0.139 40.612 40.800 -0.081 0.000 0.966 74 D HN 0.175 nan 8.370 nan 0.000 0.456 75 R N 0.747 120.775 120.500 -0.786 0.000 2.083 75 R HA -0.102 4.238 4.340 0.000 0.000 0.237 75 R C 2.341 178.484 176.300 -0.262 0.000 1.137 75 R CA 1.227 56.801 56.100 -0.876 0.000 0.951 75 R CB -0.006 29.427 30.300 -1.446 0.000 0.851 75 R HN 0.180 nan 8.270 nan 0.000 0.434 76 K N 0.328 120.588 120.400 -0.233 0.000 2.032 76 K HA -0.139 4.181 4.320 0.000 0.000 0.209 76 K C 1.991 178.537 176.600 -0.090 0.000 1.048 76 K CA 1.206 57.423 56.287 -0.116 0.000 0.927 76 K CB 0.001 32.429 32.500 -0.120 0.000 0.712 76 K HN 0.001 nan 8.250 nan 0.000 0.441 77 K N 0.476 120.807 120.400 -0.116 0.000 2.063 77 K HA -0.199 4.121 4.320 0.000 0.000 0.208 77 K C 2.046 178.537 176.600 -0.182 0.000 1.048 77 K CA 1.643 57.841 56.287 -0.148 0.000 0.928 77 K CB -0.841 31.562 32.500 -0.162 0.000 0.713 77 K HN 0.333 nan 8.250 nan 0.000 0.442 78 H N 0.892 119.878 119.070 -0.140 0.000 2.319 78 H HA -0.004 4.552 4.556 0.000 0.000 0.299 78 H C 2.051 177.359 175.328 -0.033 0.000 1.092 78 H CA 1.836 57.836 56.048 -0.080 0.000 1.302 78 H CB -0.110 29.757 29.762 0.174 0.000 1.373 78 H HN 0.023 nan 8.280 nan 0.000 0.497 79 L N -0.437 120.836 121.223 0.082 0.000 2.046 79 L HA -0.187 4.153 4.340 0.000 0.000 0.208 79 L C 2.369 179.225 176.870 -0.024 0.000 1.077 79 L CA 0.967 55.825 54.840 0.031 0.000 0.747 79 L CB -0.495 41.555 42.059 -0.015 0.000 0.896 79 L HN 0.303 nan 8.230 nan 0.000 0.432 80 L N -0.288 120.902 121.223 -0.056 0.000 2.046 80 L HA -0.239 4.101 4.340 0.000 0.000 0.208 80 L C 2.518 179.349 176.870 -0.065 0.000 1.077 80 L CA 1.402 56.205 54.840 -0.061 0.000 0.747 80 L CB -0.413 41.605 42.059 -0.069 0.000 0.896 80 L HN 0.201 nan 8.230 nan 0.000 0.432 81 I N -0.532 119.970 120.570 -0.114 0.000 2.226 81 I HA -0.284 3.886 4.170 0.000 0.000 0.245 81 I C 2.801 178.902 176.117 -0.027 0.000 1.100 81 I CA 0.996 62.250 61.300 -0.077 0.000 1.374 81 I CB -0.225 37.602 38.000 -0.289 0.000 1.057 81 I HN 0.194 nan 8.210 nan 0.000 0.413 82 R N 1.490 121.951 120.500 -0.065 0.000 2.073 82 R HA -0.203 4.137 4.340 0.000 0.000 0.234 82 R C 2.376 178.677 176.300 0.001 0.000 1.134 82 R CA 2.286 58.383 56.100 -0.005 0.000 0.952 82 R CB -0.740 29.584 30.300 0.040 0.000 0.850 82 R HN 0.392 nan 8.270 nan 0.000 0.433 83 E N 0.378 120.568 120.200 -0.015 0.000 2.204 83 E HA -0.175 4.175 4.350 0.000 0.000 0.194 83 E C 1.846 178.405 176.600 -0.069 0.000 0.989 83 E CA 1.542 57.925 56.400 -0.028 0.000 0.824 83 E CB -0.499 29.185 29.700 -0.026 0.000 0.756 83 E HN 0.747 nan 8.360 nan 0.000 0.477 84 Q N -1.115 118.621 119.800 -0.106 0.000 2.402 84 Q HA 0.086 4.426 4.340 0.000 0.000 0.206 84 Q C 0.137 175.859 176.000 -0.464 0.000 0.919 84 Q CA 0.516 56.160 55.803 -0.266 0.000 0.923 84 Q CB 0.592 29.150 28.738 -0.300 0.000 1.048 84 Q HN 0.641 nan 8.270 nan 0.000 0.515 85 H N -0.998 118.039 119.070 -0.054 0.000 2.439 85 H HA 0.171 4.727 4.556 0.000 0.000 0.228 85 H C -2.128 173.174 175.328 -0.042 0.000 1.423 85 H CA -1.648 54.368 56.048 -0.053 0.000 1.386 85 H CB 1.121 30.836 29.762 -0.078 0.000 1.641 85 H HN 0.090 nan 8.280 nan 0.000 0.508 86 P HA -0.192 nan 4.420 nan 0.000 0.220 86 P C 1.662 178.983 177.300 0.034 0.000 1.144 86 P CA 1.129 64.246 63.100 0.028 0.000 0.800 86 P CB 0.410 32.114 31.700 0.007 0.000 0.772 87 E N -0.186 120.040 120.200 0.044 0.000 2.435 87 E HA -0.044 4.306 4.350 0.000 0.000 0.195 87 E C 0.396 177.017 176.600 0.034 0.000 1.029 87 E CA 0.303 56.723 56.400 0.033 0.000 0.865 87 E CB -0.676 29.042 29.700 0.029 0.000 0.833 87 E HN 0.278 nan 8.360 nan 0.000 0.510 88 L N 1.679 122.928 121.223 0.044 0.000 2.350 88 L HA 0.269 4.609 4.340 0.000 0.000 0.275 88 L C 0.107 177.019 176.870 0.069 0.000 1.099 88 L CA -0.588 54.281 54.840 0.049 0.000 0.808 88 L CB 0.936 42.967 42.059 -0.046 0.000 1.149 88 L HN -0.132 nan 8.230 nan 0.000 0.442 89 D N 4.089 124.567 120.400 0.129 0.000 2.472 89 D HA 0.399 5.039 4.640 0.000 0.000 0.234 89 D C -0.756 175.635 176.300 0.152 0.000 1.088 89 D CA -0.212 53.835 54.000 0.078 0.000 0.882 89 D CB 0.637 41.444 40.800 0.012 0.000 1.037 89 D HN 0.244 nan 8.370 nan 0.000 0.520 90 I N 3.903 124.546 120.570 0.121 0.000 2.389 90 I HA 0.419 4.589 4.170 0.000 0.000 0.288 90 I C 0.569 176.780 176.117 0.157 0.000 0.999 90 I CA -0.719 60.689 61.300 0.181 0.000 1.129 90 I CB 1.468 39.549 38.000 0.135 0.000 1.288 90 I HN 0.021 nan 8.210 nan 0.000 0.444 91 R N 6.004 126.563 120.500 0.099 0.000 2.919 91 R HA 0.785 5.125 4.340 0.000 0.000 0.260 91 R C -1.052 175.303 176.300 0.092 0.000 1.067 91 R CA -1.023 55.079 56.100 0.003 0.000 1.003 91 R CB 2.597 32.651 30.300 -0.410 0.000 1.192 91 R HN 0.471 nan 8.270 nan 0.000 0.488 92 I N 0.871 121.473 120.570 0.054 0.000 2.569 92 I HA 0.371 4.541 4.170 0.000 0.000 0.296 92 I C -0.743 175.319 176.117 -0.093 0.000 1.028 92 I CA -1.161 60.017 61.300 -0.203 0.000 1.082 92 I CB 2.366 39.871 38.000 -0.825 0.000 1.264 92 I HN 0.146 nan 8.210 nan 0.000 0.429 93 V N 6.090 125.895 119.914 -0.182 0.000 2.378 93 V HA 0.410 4.530 4.120 0.000 0.000 0.288 93 V C -0.500 175.479 176.094 -0.192 0.000 1.016 93 V CA -0.414 61.839 62.300 -0.078 0.000 0.840 93 V CB 1.215 33.033 31.823 -0.008 0.000 0.994 93 V HN 0.388 nan 8.190 nan 0.000 0.431 94 F N 2.032 122.024 119.950 0.070 0.000 2.399 94 F HA 0.338 4.865 4.527 0.000 0.000 0.328 94 F C 1.746 177.592 175.800 0.075 0.000 1.084 94 F CA -0.095 57.943 58.000 0.063 0.000 1.053 94 F CB 1.870 40.940 39.000 0.117 0.000 1.209 94 F HN 0.439 nan 8.300 nan 0.000 0.502 95 S N 0.103 115.981 115.700 0.296 0.000 2.383 95 S HA -0.103 4.367 4.470 0.000 0.000 0.227 95 S C 0.476 175.182 174.600 0.176 0.000 1.026 95 S CA 1.110 59.420 58.200 0.183 0.000 0.981 95 S CB -0.073 63.220 63.200 0.156 0.000 0.818 95 S HN 0.501 nan 8.310 nan 0.000 0.472 96 S N 0.091 115.924 115.700 0.222 0.000 2.652 96 S HA 0.281 4.751 4.470 0.000 0.000 0.273 96 S C 0.344 174.958 174.600 0.023 0.000 1.172 96 S CA -0.461 57.808 58.200 0.115 0.000 1.009 96 S CB 1.219 64.437 63.200 0.029 0.000 1.094 96 S HN 0.205 nan 8.310 nan 0.000 0.471 97 S N 4.276 119.973 115.700 -0.004 0.000 2.603 97 S HA 0.152 4.622 4.470 0.000 0.000 0.220 97 S C 1.247 175.698 174.600 -0.248 0.000 0.967 97 S CA -0.197 57.829 58.200 -0.291 0.000 0.920 97 S CB -0.200 63.024 63.200 0.040 0.000 0.773 97 S HN 0.733 nan 8.310 nan 0.000 0.529 98 R N 0.955 121.348 120.500 -0.178 0.000 2.280 98 R HA 0.142 4.482 4.340 0.000 0.000 0.195 98 R C 0.046 176.163 176.300 -0.306 0.000 0.935 98 R CA 0.241 56.233 56.100 -0.179 0.000 1.033 98 R CB -0.188 30.059 30.300 -0.089 0.000 0.964 98 R HN 0.310 nan 8.270 nan 0.000 0.489 99 T N 2.354 116.628 114.554 -0.467 0.000 2.946 99 T HA -0.016 4.334 4.350 0.000 0.000 0.312 99 T C 0.396 174.638 174.700 -0.762 0.000 1.066 99 T CA 0.397 62.125 62.100 -0.620 0.000 1.138 99 T CB 0.573 68.939 68.868 -0.837 0.000 1.014 99 T HN -0.133 nan 8.240 nan 0.000 0.544 100 K N 2.612 122.735 120.400 -0.462 0.000 2.202 100 K HA 0.253 4.573 4.320 0.000 0.000 0.264 100 K C 1.609 178.024 176.600 -0.308 0.000 1.010 100 K CA -0.552 55.522 56.287 -0.355 0.000 0.940 100 K CB 0.532 32.883 32.500 -0.250 0.000 0.983 100 K HN 0.492 nan 8.250 nan 0.000 0.475 101 L N 1.244 122.308 121.223 -0.264 0.000 2.129 101 L HA -0.202 4.138 4.340 0.000 0.000 0.212 101 L C 0.322 177.155 176.870 -0.062 0.000 1.087 101 L CA 1.448 56.205 54.840 -0.137 0.000 0.757 101 L CB -0.476 41.414 42.059 -0.282 0.000 0.896 101 L HN 0.647 nan 8.230 nan 0.000 0.434 102 Y N -6.689 113.611 120.300 0.001 0.000 2.662 102 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 102 Y C 0.760 176.652 175.900 -0.014 0.000 1.185 102 Y CA -1.304 56.795 58.100 -0.002 0.000 1.074 102 Y CB 0.720 39.176 38.460 -0.006 0.000 1.330 102 Y HN -0.295 nan 8.280 nan 0.000 0.458 103 K N 0.881 121.430 120.400 0.249 0.000 2.248 103 K HA -0.153 4.167 4.320 0.000 0.000 0.208 103 K C 1.382 178.070 176.600 0.147 0.000 1.044 103 K CA 2.587 58.963 56.287 0.148 0.000 0.933 103 K CB -1.603 30.964 32.500 0.112 0.000 0.723 103 K HN 1.437 nan 8.250 nan 0.000 0.475 104 G N -1.205 107.777 108.800 0.304 0.000 3.228 104 G HA2 0.313 4.273 3.960 0.000 0.000 0.245 104 G HA3 0.313 4.273 3.960 0.000 0.000 0.245 104 G C 0.575 175.547 174.900 0.120 0.000 1.051 104 G CA 0.779 46.000 45.100 0.203 0.000 0.809 104 G HN 0.574 nan 8.290 nan 0.000 0.531 105 S N 1.297 116.894 115.700 -0.172 0.000 2.573 105 S HA 0.280 4.750 4.470 0.000 0.000 0.277 105 S C -0.890 173.572 174.600 -0.230 0.000 1.346 105 S CA -0.546 57.349 58.200 -0.509 0.000 1.034 105 S CB 1.487 63.913 63.200 -1.290 0.000 0.879 105 S HN 0.145 nan 8.310 nan 0.000 0.528 106 P HA 0.159 nan 4.420 nan 0.000 0.272 106 P C 0.119 177.362 177.300 -0.095 0.000 1.276 106 P CA 0.113 63.159 63.100 -0.089 0.000 0.871 106 P CB 0.202 31.878 31.700 -0.041 0.000 1.313 107 T N 0.271 114.748 114.554 -0.128 0.000 2.859 107 T HA 0.485 4.835 4.350 0.000 0.000 0.281 107 T C 0.191 174.826 174.700 -0.108 0.000 1.005 107 T CA -0.256 61.797 62.100 -0.078 0.000 1.025 107 T CB 0.884 69.742 68.868 -0.015 0.000 0.977 107 T HN 0.044 nan 8.240 nan 0.000 0.458 108 S N 3.957 119.612 115.700 -0.074 0.000 2.745 108 S HA 0.412 4.882 4.470 0.000 0.000 0.292 108 S C 1.087 175.694 174.600 0.012 0.000 1.133 108 S CA -0.868 57.251 58.200 -0.134 0.000 0.998 108 S CB 0.466 63.564 63.200 -0.170 0.000 1.087 108 S HN 0.803 nan 8.310 nan 0.000 0.551 109 Y N 0.421 120.611 120.300 -0.184 0.000 2.128 109 Y HA -0.121 4.429 4.550 0.000 0.000 0.284 109 Y C 2.852 178.561 175.900 -0.319 0.000 1.154 109 Y CA 0.673 58.649 58.100 -0.206 0.000 1.149 109 Y CB -0.888 37.160 38.460 -0.688 0.000 0.976 109 Y HN 0.880 nan 8.280 nan 0.000 0.505 110 G N 0.003 108.580 108.800 -0.371 0.000 2.450 110 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 110 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 110 G C 1.280 176.037 174.900 -0.238 0.000 1.130 110 G CA 1.097 45.797 45.100 -0.667 0.000 0.760 110 G HN 0.453 nan 8.290 nan 0.000 0.557 111 E N -0.396 119.791 120.200 -0.022 0.000 2.046 111 E HA -0.073 4.277 4.350 0.000 0.000 0.190 111 E C 2.103 178.777 176.600 0.124 0.000 0.982 111 E CA 0.649 57.085 56.400 0.061 0.000 0.800 111 E CB -0.273 29.459 29.700 0.053 0.000 0.756 111 E HN 0.472 nan 8.360 nan 0.000 0.449 112 F N 1.656 121.637 119.950 0.051 0.000 2.095 112 F HA -0.282 4.245 4.527 0.000 0.000 0.298 112 F C 2.282 178.222 175.800 0.233 0.000 1.104 112 F CA 1.363 59.463 58.000 0.167 0.000 1.232 112 F CB -0.274 38.836 39.000 0.184 0.000 0.987 112 F HN 0.020 nan 8.300 nan 0.000 0.475 113 C N 0.763 120.274 119.300 0.351 0.000 2.429 113 C HA -0.174 4.286 4.460 0.000 0.000 0.277 113 C C 2.659 177.749 174.990 0.166 0.000 1.262 113 C CA 1.490 60.642 59.018 0.224 0.000 1.733 113 C CB -1.198 26.469 27.740 -0.122 0.000 2.010 113 C HN 0.543 nan 8.230 nan 0.000 0.483 114 E N 0.554 120.839 120.200 0.142 0.000 2.106 114 E HA -0.227 4.123 4.350 0.000 0.000 0.192 114 E C 2.185 178.794 176.600 0.015 0.000 0.984 114 E CA 0.893 57.390 56.400 0.161 0.000 0.806 114 E CB -0.232 29.581 29.700 0.188 0.000 0.750 114 E HN 0.615 nan 8.360 nan 0.000 0.458 115 K N 0.644 120.989 120.400 -0.092 0.000 2.057 115 K HA -0.174 4.146 4.320 0.000 0.000 0.207 115 K C 1.061 177.359 176.600 -0.503 0.000 1.049 115 K CA 1.444 57.544 56.287 -0.311 0.000 0.931 115 K CB -0.023 32.215 32.500 -0.436 0.000 0.714 115 K HN 0.202 nan 8.250 nan 0.000 0.440 116 H N -1.515 117.440 119.070 -0.191 0.000 2.520 116 H HA 0.244 4.800 4.556 0.000 0.000 0.284 116 H C 0.529 175.848 175.328 -0.015 0.000 1.037 116 H CA 0.462 56.423 56.048 -0.145 0.000 1.168 116 H CB 1.053 30.657 29.762 -0.262 0.000 1.497 116 H HN 0.500 nan 8.280 nan 0.000 0.547 117 G N 1.134 109.980 108.800 0.076 0.000 2.198 117 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 117 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 117 G C 0.014 175.008 174.900 0.157 0.000 1.025 117 G CA 0.081 45.244 45.100 0.105 0.000 0.769 117 G HN 0.391 nan 8.290 nan 0.000 0.507 118 I N 0.872 121.573 120.570 0.219 0.000 2.342 118 I HA 0.243 4.413 4.170 0.000 0.000 0.291 118 I C 0.721 177.028 176.117 0.316 0.000 1.010 118 I CA -0.667 60.778 61.300 0.241 0.000 1.308 118 I CB 0.915 39.063 38.000 0.248 0.000 1.400 118 I HN -0.095 nan 8.210 nan 0.000 0.488 119 K N 7.468 127.987 120.400 0.198 0.000 2.298 119 K HA 0.471 4.792 4.320 0.000 0.000 0.280 119 K C -0.658 176.176 176.600 0.390 0.000 1.032 119 K CA -0.066 56.330 56.287 0.181 0.000 0.958 119 K CB 1.007 33.392 32.500 -0.192 0.000 0.978 119 K HN 0.543 nan 8.250 nan 0.000 0.472 120 F N -1.508 118.673 119.950 0.386 0.000 2.713 120 F HA 0.738 5.265 4.527 0.000 0.000 0.311 120 F C -1.482 174.593 175.800 0.459 0.000 1.141 120 F CA -1.144 57.134 58.000 0.463 0.000 0.939 120 F CB 1.193 40.434 39.000 0.402 0.000 1.325 120 F HN 0.537 nan 8.300 nan 0.000 0.453 121 A N 0.886 123.876 122.820 0.283 0.000 2.568 121 A HA 0.733 5.053 4.320 0.000 0.000 0.291 121 A C -2.206 175.490 177.584 0.187 0.000 1.159 121 A CA -0.760 51.255 52.037 -0.038 0.000 0.679 121 A CB 1.473 20.220 19.000 -0.421 0.000 1.285 121 A HN 0.748 nan 8.150 nan 0.000 0.428 122 D N 0.009 120.452 120.400 0.072 0.000 2.340 122 D HA 0.609 5.249 4.640 0.000 0.000 0.240 122 D C 0.202 176.512 176.300 0.017 0.000 1.001 122 D CA -0.025 54.052 54.000 0.129 0.000 0.888 122 D CB 1.577 42.452 40.800 0.125 0.000 1.310 122 D HN 0.616 nan 8.370 nan 0.000 0.474 123 K N -0.979 119.447 120.400 0.043 0.000 6.581 123 K HA -0.248 4.072 4.320 0.000 0.000 0.456 123 K C -0.240 176.333 176.600 -0.045 0.000 0.402 123 K CA 1.240 57.529 56.287 0.003 0.000 1.893 123 K CB -0.764 31.732 32.500 -0.008 0.000 0.843 123 K HN 0.224 nan 8.250 nan 0.000 0.751 124 L N -0.198 120.962 121.223 -0.106 0.000 2.409 124 L HA 0.498 4.838 4.340 0.000 0.000 0.255 124 L C -0.565 176.149 176.870 -0.260 0.000 1.027 124 L CA -0.593 54.153 54.840 -0.156 0.000 0.834 124 L CB 1.572 43.546 42.059 -0.142 0.000 1.426 124 L HN 0.115 nan 8.230 nan 0.000 0.411 125 I N 3.414 123.815 120.570 -0.282 0.000 2.452 125 I HA 0.163 4.333 4.170 0.000 0.000 0.287 125 I C -1.763 174.080 176.117 -0.457 0.000 1.079 125 I CA -1.329 59.737 61.300 -0.390 0.000 1.387 125 I CB 0.830 38.703 38.000 -0.212 0.000 1.404 125 I HN 0.388 nan 8.210 nan 0.000 0.522 126 P HA 0.012 nan 4.420 nan 0.000 0.266 126 P C 0.395 177.494 177.300 -0.335 0.000 1.195 126 P CA -0.085 62.660 63.100 -0.592 0.000 0.768 126 P CB 0.872 32.038 31.700 -0.890 0.000 0.838 127 A N 3.254 125.956 122.820 -0.197 0.000 1.940 127 A HA -0.238 4.082 4.320 0.000 0.000 0.219 127 A C 1.747 179.310 177.584 -0.035 0.000 1.176 127 A CA 1.736 53.716 52.037 -0.096 0.000 0.631 127 A CB -0.965 17.990 19.000 -0.075 0.000 0.814 127 A HN 0.602 nan 8.150 nan 0.000 0.446 128 E N -0.893 119.287 120.200 -0.032 0.000 2.153 128 E HA -0.198 4.152 4.350 0.000 0.000 0.194 128 E C 1.545 178.270 176.600 0.210 0.000 0.988 128 E CA 1.174 57.616 56.400 0.070 0.000 0.811 128 E CB -0.346 29.403 29.700 0.082 0.000 0.746 128 E HN 0.824 nan 8.360 nan 0.000 0.466 129 W N 0.726 122.004 121.300 -0.037 0.000 2.355 129 W HA 0.005 4.665 4.660 0.000 0.000 0.309 129 W C 2.004 178.504 176.519 -0.032 0.000 1.206 129 W CA 0.382 57.708 57.345 -0.031 0.000 1.284 129 W CB -0.944 28.494 29.460 -0.036 0.000 1.145 129 W HN 0.057 nan 8.180 nan 0.000 0.502 130 I N 0.802 121.495 120.570 0.205 0.000 2.454 130 I HA -0.272 3.898 4.170 0.000 0.000 0.254 130 I C 2.511 178.665 176.117 0.062 0.000 1.156 130 I CA 1.881 63.239 61.300 0.096 0.000 1.433 130 I CB -0.842 37.180 38.000 0.037 0.000 1.082 130 I HN 0.018 nan 8.210 nan 0.000 0.432 131 K N 0.830 121.269 120.400 0.065 0.000 2.418 131 K HA 0.066 4.386 4.320 0.000 0.000 0.195 131 K C 0.731 177.355 176.600 0.040 0.000 1.035 131 K CA 0.317 56.628 56.287 0.041 0.000 1.003 131 K CB -0.697 31.823 32.500 0.033 0.000 0.793 131 K HN 0.396 nan 8.250 nan 0.000 0.494 132 E N 1.952 122.184 120.200 0.053 0.000 2.442 132 E HA 0.051 4.401 4.350 0.000 0.000 0.262 132 E C -2.234 174.376 176.600 0.016 0.000 1.004 132 E CA -1.752 54.667 56.400 0.032 0.000 0.928 132 E CB 0.474 30.187 29.700 0.022 0.000 0.937 132 E HN 0.337 nan 8.360 nan 0.000 0.446 133 P HA -0.076 nan 4.420 nan 0.000 0.265 133 P C -0.468 176.833 177.300 0.001 0.000 1.193 133 P CA 0.182 63.285 63.100 0.006 0.000 0.765 133 P CB 0.578 32.281 31.700 0.005 0.000 0.823 134 K N 3.358 123.759 120.400 0.003 0.000 2.518 134 K HA -0.009 4.311 4.320 0.000 0.000 0.276 134 K C 0.341 176.941 176.600 -0.001 0.000 0.974 134 K CA 0.288 56.576 56.287 0.001 0.000 0.986 134 K CB 0.259 32.763 32.500 0.008 0.000 0.901 134 K HN 0.533 nan 8.250 nan 0.000 0.497 135 K N 0.321 120.718 120.400 -0.006 0.000 2.477 135 K HA 0.371 4.691 4.320 0.000 0.000 0.255 135 K C -0.902 175.695 176.600 -0.004 0.000 0.952 135 K CA -0.939 55.345 56.287 -0.006 0.000 0.826 135 K CB 1.494 33.985 32.500 -0.015 0.000 1.331 135 K HN 0.533 nan 8.250 nan 0.000 0.437 136 E N 1.322 121.524 120.200 0.003 0.000 2.373 136 E HA 0.334 4.684 4.350 0.000 0.000 0.267 136 E C -0.655 175.919 176.600 -0.043 0.000 1.032 136 E CA -0.652 55.755 56.400 0.011 0.000 0.889 136 E CB 0.960 30.676 29.700 0.026 0.000 0.984 136 E HN 0.405 nan 8.360 nan 0.000 0.425 137 V N 5.070 124.920 119.914 -0.107 0.000 2.378 137 V HA 0.371 4.491 4.120 0.000 0.000 0.288 137 V C -2.016 173.819 176.094 -0.431 0.000 1.016 137 V CA -1.454 60.624 62.300 -0.369 0.000 0.840 137 V CB 1.899 33.229 31.823 -0.822 0.000 0.994 137 V HN 0.809 nan 8.190 nan 0.000 0.431 138 P HA 0.106 nan 4.420 nan 0.000 0.241 138 P C 0.702 177.940 177.300 -0.104 0.000 1.760 138 P CA 0.024 63.067 63.100 -0.094 0.000 1.081 138 P CB -0.113 31.569 31.700 -0.030 0.000 1.975 139 F N 1.860 121.851 119.950 0.068 0.000 2.250 139 F HA -0.208 4.319 4.527 0.000 0.000 0.301 139 F C 2.216 178.043 175.800 0.046 0.000 1.077 139 F CA 1.493 59.532 58.000 0.065 0.000 1.348 139 F CB -0.668 38.366 39.000 0.057 0.000 1.040 139 F HN 0.225 nan 8.300 nan 0.000 0.509 140 D N 0.744 121.264 120.400 0.200 0.000 2.182 140 D HA -0.214 4.426 4.640 0.000 0.000 0.201 140 D C 1.589 177.944 176.300 0.092 0.000 0.986 140 D CA 1.075 55.151 54.000 0.126 0.000 0.847 140 D CB -0.689 40.168 40.800 0.096 0.000 0.942 140 D HN 0.349 nan 8.370 nan 0.000 0.467 141 R N -0.519 120.026 120.500 0.074 0.000 2.313 141 R HA 0.180 4.520 4.340 0.000 0.000 0.199 141 R C -0.027 176.292 176.300 0.032 0.000 0.958 141 R CA -0.186 55.952 56.100 0.062 0.000 1.047 141 R CB 0.241 30.586 30.300 0.075 0.000 0.955 141 R HN 0.120 nan 8.270 nan 0.000 0.481 142 L N 0.134 121.383 121.223 0.043 0.000 2.271 142 L HA 0.486 4.826 4.340 0.000 0.000 0.265 142 L C 0.103 177.010 176.870 0.062 0.000 1.013 142 L CA -0.796 54.058 54.840 0.024 0.000 0.820 142 L CB 1.132 43.221 42.059 0.050 0.000 1.352 142 L HN -0.162 nan 8.230 nan 0.000 0.443 143 K N 0.691 121.119 120.400 0.045 0.000 2.450 143 K HA 0.563 4.884 4.320 0.000 0.000 0.257 143 K C -0.252 176.382 176.600 0.056 0.000 0.953 143 K CA -0.800 55.516 56.287 0.047 0.000 0.844 143 K CB 1.069 33.584 32.500 0.026 0.000 1.103 143 K HN 0.633 nan 8.250 nan 0.000 0.429 144 R N 1.945 122.483 120.500 0.063 0.000 2.570 144 R HA 0.105 4.445 4.340 0.000 0.000 0.277 144 R C 0.287 176.605 176.300 0.030 0.000 1.039 144 R CA -0.102 56.031 56.100 0.055 0.000 1.065 144 R CB 0.506 30.828 30.300 0.037 0.000 0.964 144 R HN 0.650 nan 8.270 nan 0.000 0.428 145 K N 0.000 120.415 120.400 0.024 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.291 56.287 0.007 0.000 0.838 145 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543