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 3l87_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAIKTITKA SHLIDMNDII REGHPTLRAV AQDVTFPLNE DDIILGEKML DATA SEQUENCE QFLKNSQDPV TAEKMELRGG VGLAAPQLDI SKRIIAVLIP NPEDXXXXPP DATA SEQUENCE KEAYALKEVM YNPRIIAHSV QDAALADGEG XLSVDRVVEG YVIRHSRVTI DATA SEQUENCE EYYDKNSDKK KLKLKGYQSI VVQHEIDHTN GIMFFDRINE KNPFEIKEGL DATA SEQUENCE LLIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 S N 0.949 116.629 115.700 -0.032 0.000 2.614 2 S HA 0.665 5.146 4.470 0.019 0.000 0.265 2 S C 1.188 175.754 174.600 -0.058 0.000 1.303 2 S CA -0.022 58.156 58.200 -0.037 0.000 1.000 2 S CB 1.215 64.395 63.200 -0.034 0.000 0.935 2 S HN 1.201 nan 8.310 nan 0.000 0.551 3 A N 1.067 123.850 122.820 -0.062 0.000 1.948 3 A HA -0.096 4.236 4.320 0.019 0.000 0.220 3 A C 1.955 179.467 177.584 -0.119 0.000 1.177 3 A CA 1.627 53.608 52.037 -0.093 0.000 0.636 3 A CB -0.973 17.973 19.000 -0.089 0.000 0.815 3 A HN 0.900 nan 8.150 nan 0.000 0.449 4 I N -0.898 119.619 120.570 -0.088 0.000 2.233 4 I HA -0.216 3.966 4.170 0.019 0.000 0.243 4 I C 2.257 178.324 176.117 -0.083 0.000 1.093 4 I CA 1.567 62.818 61.300 -0.082 0.000 1.380 4 I CB -0.170 37.798 38.000 -0.053 0.000 1.067 4 I HN 0.281 nan 8.210 nan 0.000 0.413 5 K N -0.081 120.278 120.400 -0.068 0.000 2.152 5 K HA -0.151 4.180 4.320 0.019 0.000 0.206 5 K C 1.862 178.412 176.600 -0.083 0.000 1.048 5 K CA 1.986 58.238 56.287 -0.059 0.000 0.933 5 K CB -0.290 32.186 32.500 -0.040 0.000 0.721 5 K HN 0.408 nan 8.250 nan 0.000 0.447 6 T N 1.625 116.106 114.554 -0.122 0.000 2.701 6 T HA -0.053 4.308 4.350 0.019 0.000 0.263 6 T C 1.939 176.409 174.700 -0.384 0.000 1.040 6 T CA 0.967 62.955 62.100 -0.187 0.000 1.147 6 T CB -0.152 68.606 68.868 -0.183 0.000 0.865 6 T HN 0.115 nan 8.240 nan 0.000 0.426 7 I N 1.920 122.216 120.570 -0.457 0.000 2.493 7 I HA -0.126 4.056 4.170 0.019 0.000 0.254 7 I C 2.555 178.553 176.117 -0.198 0.000 1.160 7 I CA 1.239 62.192 61.300 -0.579 0.000 1.445 7 I CB -0.343 37.467 38.000 -0.317 0.000 1.086 7 I HN 0.406 nan 8.210 nan 0.000 0.433 8 T N -2.475 112.011 114.554 -0.113 0.000 3.129 8 T HA 0.082 4.444 4.350 0.019 0.000 0.251 8 T C 0.843 175.547 174.700 0.007 0.000 1.117 8 T CA -0.262 61.822 62.100 -0.026 0.000 1.034 8 T CB -0.177 68.680 68.868 -0.019 0.000 0.968 8 T HN 0.055 nan 8.240 nan 0.000 0.526 9 K N 1.029 121.433 120.400 0.008 0.000 2.436 9 K HA 0.397 4.728 4.320 0.019 0.000 0.275 9 K C 1.484 178.129 176.600 0.074 0.000 0.999 9 K CA 0.242 56.553 56.287 0.041 0.000 0.980 9 K CB 0.781 33.313 32.500 0.053 0.000 0.919 9 K HN 0.237 nan 8.250 nan 0.000 0.484 10 A N 2.208 125.061 122.820 0.055 0.000 1.972 10 A HA -0.171 4.161 4.320 0.019 0.000 0.219 10 A C 2.037 179.658 177.584 0.063 0.000 1.169 10 A CA 2.106 54.176 52.037 0.054 0.000 0.635 10 A CB -0.405 18.618 19.000 0.038 0.000 0.810 10 A HN 0.787 nan 8.150 nan 0.000 0.446 11 S N -1.220 114.521 115.700 0.068 0.000 2.461 11 S HA -0.059 4.423 4.470 0.019 0.000 0.228 11 S C 0.812 175.451 174.600 0.065 0.000 1.005 11 S CA 0.430 58.663 58.200 0.056 0.000 0.942 11 S CB -0.602 62.626 63.200 0.047 0.000 0.776 11 S HN 0.678 nan 8.310 nan 0.000 0.514 12 H N 1.380 120.460 119.070 0.016 0.000 2.955 12 H HA 0.459 5.027 4.556 0.020 0.000 0.290 12 H C -0.577 174.766 175.328 0.026 0.000 1.047 12 H CA -0.200 55.857 56.048 0.016 0.000 1.484 12 H CB 0.099 29.866 29.762 0.009 0.000 1.501 12 H HN 0.238 nan 8.280 nan 0.000 0.521 13 L N 7.040 128.084 121.223 -0.300 0.000 2.282 13 L HA 0.284 4.636 4.340 0.019 0.000 0.288 13 L C 0.064 176.806 176.870 -0.214 0.000 1.033 13 L CA -0.713 54.044 54.840 -0.138 0.000 0.807 13 L CB 1.344 43.361 42.059 -0.069 0.000 1.209 13 L HN 0.624 nan 8.230 nan 0.000 0.423 14 I N 3.374 123.987 120.570 0.072 0.000 2.618 14 I HA 0.004 4.186 4.170 0.019 0.000 0.284 14 I C -0.088 176.132 176.117 0.173 0.000 1.146 14 I CA 0.299 61.669 61.300 0.117 0.000 1.425 14 I CB 0.530 38.544 38.000 0.024 0.000 1.383 14 I HN 0.680 nan 8.210 nan 0.000 0.562 15 D N 5.478 125.934 120.400 0.092 0.000 2.781 15 D HA 0.262 4.914 4.640 0.019 0.000 0.295 15 D C 0.449 176.813 176.300 0.106 0.000 1.143 15 D CA -0.695 53.410 54.000 0.176 0.000 1.076 15 D CB 0.467 41.319 40.800 0.085 0.000 1.444 15 D HN 0.167 nan 8.370 nan 0.000 0.567 16 M N 0.085 119.767 119.600 0.137 0.000 2.446 16 M HA -0.023 4.469 4.480 0.019 0.000 0.263 16 M C 0.798 177.116 176.300 0.030 0.000 1.066 16 M CA 0.883 56.234 55.300 0.084 0.000 1.087 16 M CB -1.342 31.319 32.600 0.101 0.000 1.406 16 M HN 0.401 nan 8.290 nan 0.000 0.459 17 N N 0.518 119.236 118.700 0.030 0.000 2.446 17 N HA -0.069 4.682 4.740 0.019 0.000 0.179 17 N C 0.888 176.405 175.510 0.011 0.000 1.054 17 N CA 0.719 53.783 53.050 0.024 0.000 0.905 17 N CB -0.047 38.459 38.487 0.032 0.000 0.973 17 N HN 0.372 nan 8.380 nan 0.000 0.448 18 D N 0.662 121.062 120.400 -0.001 0.000 2.289 18 D HA 0.077 4.729 4.640 0.019 0.000 0.207 18 D C 0.615 176.851 176.300 -0.106 0.000 0.966 18 D CA 0.250 54.231 54.000 -0.032 0.000 0.868 18 D CB 0.664 41.461 40.800 -0.005 0.000 0.943 18 D HN 0.269 nan 8.370 nan 0.000 0.514 19 I N 3.093 123.593 120.570 -0.117 0.000 2.337 19 I HA 0.122 4.303 4.170 0.019 0.000 0.291 19 I C 0.898 176.964 176.117 -0.086 0.000 1.046 19 I CA -0.549 60.670 61.300 -0.136 0.000 1.324 19 I CB 0.721 38.640 38.000 -0.134 0.000 1.409 19 I HN -0.124 nan 8.210 nan 0.000 0.494 20 I N 4.638 125.132 120.570 -0.126 0.000 2.764 20 I HA 0.516 4.697 4.170 0.019 0.000 0.294 20 I C -0.118 175.984 176.117 -0.025 0.000 1.045 20 I CA -0.634 60.602 61.300 -0.107 0.000 1.340 20 I CB 0.751 38.551 38.000 -0.332 0.000 1.436 20 I HN 0.478 nan 8.210 nan 0.000 0.567 21 R N 2.310 122.841 120.500 0.051 0.000 2.854 21 R HA 0.310 4.661 4.340 0.019 0.000 0.271 21 R C -0.803 175.570 176.300 0.120 0.000 0.996 21 R CA -1.059 55.091 56.100 0.084 0.000 0.961 21 R CB 1.053 31.400 30.300 0.077 0.000 1.182 21 R HN 0.834 nan 8.270 nan 0.000 0.479 22 E N 0.321 120.602 120.200 0.135 0.000 2.966 22 E HA -0.062 4.300 4.350 0.019 0.000 0.254 22 E C 0.437 177.105 176.600 0.113 0.000 0.923 22 E CA 1.541 58.032 56.400 0.152 0.000 0.960 22 E CB -0.076 29.705 29.700 0.136 0.000 0.901 22 E HN 0.773 nan 8.360 nan 0.000 0.525 23 G N 3.729 112.601 108.800 0.121 0.000 2.428 23 G HA2 -0.270 3.702 3.960 0.019 0.000 0.199 23 G HA3 -0.270 3.702 3.960 0.019 0.000 0.199 23 G C 0.027 174.974 174.900 0.080 0.000 1.005 23 G CA 0.046 45.192 45.100 0.078 0.000 0.671 23 G HN 0.823 nan 8.290 nan 0.000 0.485 24 H N 3.066 122.153 119.070 0.028 0.000 2.929 24 H HA 0.405 4.973 4.556 0.021 0.000 0.317 24 H C -0.732 174.606 175.328 0.017 0.000 1.031 24 H CA -0.456 55.602 56.048 0.018 0.000 1.466 24 H CB 1.432 31.202 29.762 0.013 0.000 1.482 24 H HN 0.079 nan 8.280 nan 0.000 0.561 25 P HA -0.145 nan 4.420 nan 0.000 0.219 25 P C 1.114 178.514 177.300 0.167 0.000 1.146 25 P CA 1.261 64.404 63.100 0.071 0.000 0.808 25 P CB 0.260 31.949 31.700 -0.018 0.000 0.779 26 T N -0.300 114.467 114.554 0.355 0.000 2.915 26 T HA -0.033 4.329 4.350 0.019 0.000 0.269 26 T C 1.614 176.361 174.700 0.078 0.000 1.071 26 T CA 0.806 63.004 62.100 0.164 0.000 1.132 26 T CB -0.691 68.230 68.868 0.088 0.000 0.878 26 T HN 0.124 nan 8.240 nan 0.000 0.479 27 L N 0.122 121.403 121.223 0.096 0.000 2.362 27 L HA 0.054 4.405 4.340 0.019 0.000 0.219 27 L C 2.476 179.387 176.870 0.068 0.000 1.134 27 L CA 0.757 55.647 54.840 0.083 0.000 0.807 27 L CB -0.206 41.919 42.059 0.109 0.000 0.927 27 L HN 0.006 nan 8.230 nan 0.000 0.447 28 R N -0.226 120.309 120.500 0.058 0.000 2.397 28 R HA 0.342 4.694 4.340 0.019 0.000 0.241 28 R C 0.512 176.823 176.300 0.018 0.000 0.914 28 R CA 0.072 56.188 56.100 0.026 0.000 1.071 28 R CB 0.157 30.473 30.300 0.027 0.000 1.116 28 R HN 0.122 nan 8.270 nan 0.000 0.524 29 A N 0.998 123.835 122.820 0.028 0.000 2.351 29 A HA 0.400 4.731 4.320 0.019 0.000 0.257 29 A C 0.172 177.764 177.584 0.013 0.000 1.087 29 A CA -0.345 51.704 52.037 0.020 0.000 0.798 29 A CB 0.750 19.766 19.000 0.026 0.000 1.033 29 A HN -0.029 nan 8.150 nan 0.000 0.488 30 V N 2.006 121.924 119.914 0.008 0.000 2.488 30 V HA 0.414 4.546 4.120 0.019 0.000 0.277 30 V C 1.064 177.163 176.094 0.008 0.000 1.046 30 V CA 0.034 62.338 62.300 0.007 0.000 0.986 30 V CB 0.477 32.303 31.823 0.005 0.000 0.989 30 V HN 1.110 nan 8.190 nan 0.000 0.475 31 A N 4.764 127.590 122.820 0.010 0.000 2.406 31 A HA 0.388 4.720 4.320 0.019 0.000 0.243 31 A C 0.129 177.715 177.584 0.003 0.000 1.082 31 A CA -0.075 51.966 52.037 0.006 0.000 0.786 31 A CB 0.180 19.186 19.000 0.009 0.000 1.029 31 A HN 0.788 nan 8.150 nan 0.000 0.495 32 Q N 0.502 120.298 119.800 -0.006 0.000 2.259 32 Q HA 0.345 4.697 4.340 0.019 0.000 0.249 32 Q C -0.942 175.046 176.000 -0.019 0.000 0.914 32 Q CA -0.028 55.767 55.803 -0.014 0.000 0.904 32 Q CB 0.833 29.557 28.738 -0.024 0.000 1.213 32 Q HN 0.705 nan 8.270 nan 0.000 0.428 33 D N 0.598 120.983 120.400 -0.026 0.000 2.443 33 D HA 0.131 4.782 4.640 0.019 0.000 0.239 33 D C -0.536 175.699 176.300 -0.108 0.000 1.136 33 D CA -0.004 53.970 54.000 -0.044 0.000 0.879 33 D CB 0.576 41.350 40.800 -0.044 0.000 1.195 33 D HN 0.335 nan 8.370 nan 0.000 0.443 34 V N -0.095 119.720 119.914 -0.165 0.000 2.785 34 V HA 0.648 4.780 4.120 0.019 0.000 0.300 34 V C 0.326 176.048 176.094 -0.619 0.000 1.062 34 V CA -0.679 61.438 62.300 -0.305 0.000 1.029 34 V CB 1.291 32.960 31.823 -0.256 0.000 1.024 34 V HN 0.624 nan 8.190 nan 0.000 0.477 35 T N 1.807 116.033 114.554 -0.547 0.000 2.934 35 T HA 0.741 5.103 4.350 0.019 0.000 0.283 35 T C -0.677 173.599 174.700 -0.707 0.000 1.005 35 T CA -0.366 61.415 62.100 -0.532 0.000 1.041 35 T CB 1.164 69.885 68.868 -0.245 0.000 1.042 35 T HN 0.552 nan 8.240 nan 0.000 0.505 36 F N 0.554 120.410 119.950 -0.156 0.000 2.538 36 F HA 0.581 5.119 4.527 0.018 0.000 0.325 36 F C -1.829 173.912 175.800 -0.099 0.000 1.066 36 F CA -2.312 55.593 58.000 -0.159 0.000 0.946 36 F CB 0.541 39.406 39.000 -0.225 0.000 1.199 36 F HN 0.438 nan 8.300 nan 0.000 0.473 37 P HA 0.208 nan 4.420 nan 0.000 0.271 37 P C -0.707 176.616 177.300 0.038 0.000 1.218 37 P CA -0.434 62.740 63.100 0.123 0.000 0.780 37 P CB 0.516 32.248 31.700 0.054 0.000 0.901 38 L N 2.964 124.205 121.223 0.031 0.000 2.601 38 L HA -0.029 4.323 4.340 0.019 0.000 0.277 38 L C 1.384 178.203 176.870 -0.085 0.000 1.219 38 L CA 0.077 54.849 54.840 -0.114 0.000 0.915 38 L CB -0.383 41.551 42.059 -0.208 0.000 1.160 38 L HN 0.534 nan 8.230 nan 0.000 0.494 39 N N 3.788 122.432 118.700 -0.094 0.000 2.399 39 N HA 0.017 4.769 4.740 0.019 0.000 0.250 39 N C 0.325 175.812 175.510 -0.038 0.000 1.272 39 N CA -0.662 52.356 53.050 -0.055 0.000 0.928 39 N CB 0.985 39.442 38.487 -0.049 0.000 1.158 39 N HN 0.491 nan 8.380 nan 0.000 0.463 40 E N 0.650 120.839 120.200 -0.019 0.000 2.268 40 E HA -0.144 4.218 4.350 0.019 0.000 0.195 40 E C 0.491 177.096 176.600 0.008 0.000 0.995 40 E CA 0.907 57.305 56.400 -0.003 0.000 0.836 40 E CB -0.250 29.451 29.700 0.002 0.000 0.763 40 E HN 0.565 nan 8.360 nan 0.000 0.491 41 D N 1.672 122.072 120.400 0.001 0.000 2.084 41 D HA -0.142 4.510 4.640 0.019 0.000 0.194 41 D C 1.463 177.782 176.300 0.031 0.000 0.990 41 D CA 1.170 55.174 54.000 0.006 0.000 0.826 41 D CB -0.276 40.519 40.800 -0.009 0.000 0.971 41 D HN 0.080 nan 8.370 nan 0.000 0.453 42 D N -0.081 120.340 120.400 0.034 0.000 2.149 42 D HA -0.114 4.538 4.640 0.019 0.000 0.198 42 D C 2.220 178.638 176.300 0.195 0.000 0.990 42 D CA 0.492 54.558 54.000 0.110 0.000 0.839 42 D CB -0.261 40.567 40.800 0.047 0.000 0.948 42 D HN 0.289 nan 8.370 nan 0.000 0.460 43 I N 0.183 120.808 120.570 0.091 0.000 2.163 43 I HA -0.216 3.965 4.170 0.019 0.000 0.240 43 I C 2.226 178.419 176.117 0.126 0.000 1.081 43 I CA 0.758 62.129 61.300 0.118 0.000 1.353 43 I CB -0.125 37.900 38.000 0.042 0.000 1.054 43 I HN -0.064 nan 8.210 nan 0.000 0.407 44 I N -0.020 120.597 120.570 0.079 0.000 2.252 44 I HA -0.275 3.906 4.170 0.019 0.000 0.245 44 I C 2.405 178.562 176.117 0.067 0.000 1.102 44 I CA 0.940 62.279 61.300 0.065 0.000 1.385 44 I CB -0.328 37.697 38.000 0.043 0.000 1.064 44 I HN 0.201 nan 8.210 nan 0.000 0.414 45 L N 1.124 122.386 121.223 0.066 0.000 2.043 45 L HA -0.177 4.174 4.340 0.019 0.000 0.212 45 L C 2.312 179.211 176.870 0.048 0.000 1.075 45 L CA 2.358 57.225 54.840 0.044 0.000 0.752 45 L CB -1.339 40.742 42.059 0.037 0.000 0.891 45 L HN 0.250 nan 8.230 nan 0.000 0.432 46 G N -1.441 107.416 108.800 0.095 0.000 2.402 46 G HA2 -0.222 3.750 3.960 0.019 0.000 0.216 46 G HA3 -0.222 3.750 3.960 0.019 0.000 0.216 46 G C 1.396 176.330 174.900 0.056 0.000 1.162 46 G CA 0.698 45.835 45.100 0.061 0.000 0.777 46 G HN 0.554 nan 8.290 nan 0.000 0.539 47 E N 0.484 120.732 120.200 0.080 0.000 2.085 47 E HA -0.123 4.239 4.350 0.019 0.000 0.194 47 E C 2.520 179.158 176.600 0.062 0.000 0.994 47 E CA 0.879 57.318 56.400 0.065 0.000 0.801 47 E CB -0.010 29.730 29.700 0.068 0.000 0.743 47 E HN 0.178 nan 8.360 nan 0.000 0.453 48 K N 0.480 120.920 120.400 0.066 0.000 2.057 48 K HA -0.097 4.235 4.320 0.019 0.000 0.207 48 K C 2.098 178.756 176.600 0.097 0.000 1.049 48 K CA 1.236 57.572 56.287 0.083 0.000 0.931 48 K CB -0.280 32.267 32.500 0.079 0.000 0.714 48 K HN 0.241 nan 8.250 nan 0.000 0.440 49 M N 0.432 120.067 119.600 0.059 0.000 2.086 49 M HA -0.134 4.358 4.480 0.019 0.000 0.261 49 M C 2.201 178.571 176.300 0.117 0.000 1.067 49 M CA 1.295 56.635 55.300 0.066 0.000 1.116 49 M CB -0.271 32.324 32.600 -0.008 0.000 1.348 49 M HN 0.004 nan 8.290 nan 0.000 0.407 50 L N 0.005 121.259 121.223 0.053 0.000 2.046 50 L HA -0.225 4.126 4.340 0.019 0.000 0.208 50 L C 2.551 179.438 176.870 0.027 0.000 1.077 50 L CA 1.798 56.646 54.840 0.013 0.000 0.747 50 L CB -0.959 41.087 42.059 -0.022 0.000 0.896 50 L HN 0.365 nan 8.230 nan 0.000 0.432 51 Q N -0.190 119.645 119.800 0.059 0.000 2.096 51 Q HA -0.260 4.092 4.340 0.019 0.000 0.204 51 Q C 2.049 178.098 176.000 0.081 0.000 0.982 51 Q CA 1.812 57.651 55.803 0.060 0.000 0.850 51 Q CB -0.566 28.214 28.738 0.069 0.000 0.901 51 Q HN 0.406 nan 8.270 nan 0.000 0.422 52 F N -0.046 119.899 119.950 -0.008 0.000 2.095 52 F HA -0.204 4.335 4.527 0.020 0.000 0.298 52 F C 1.484 177.275 175.800 -0.015 0.000 1.104 52 F CA 1.584 59.579 58.000 -0.009 0.000 1.232 52 F CB -0.239 38.758 39.000 -0.006 0.000 0.987 52 F HN 0.121 nan 8.300 nan 0.000 0.475 53 L N -0.180 121.027 121.223 -0.026 0.000 2.083 53 L HA -0.194 4.157 4.340 0.019 0.000 0.209 53 L C 2.425 179.189 176.870 -0.177 0.000 1.083 53 L CA 1.211 55.952 54.840 -0.166 0.000 0.752 53 L CB -0.787 41.253 42.059 -0.032 0.000 0.899 53 L HN 0.037 nan 8.230 nan 0.000 0.433 54 K N 0.500 120.837 120.400 -0.104 0.000 1.991 54 K HA -0.154 4.178 4.320 0.019 0.000 0.212 54 K C 1.951 178.494 176.600 -0.095 0.000 1.049 54 K CA 1.497 57.752 56.287 -0.054 0.000 0.932 54 K CB -0.472 32.025 32.500 -0.005 0.000 0.717 54 K HN 0.160 nan 8.250 nan 0.000 0.441 55 N N 0.175 118.797 118.700 -0.130 0.000 2.060 55 N HA -0.183 4.568 4.740 0.019 0.000 0.195 55 N C 1.701 177.080 175.510 -0.218 0.000 1.028 55 N CA 1.880 54.843 53.050 -0.146 0.000 0.861 55 N CB -0.676 37.738 38.487 -0.123 0.000 1.029 55 N HN 0.368 nan 8.380 nan 0.000 0.428 56 S N -0.106 115.356 115.700 -0.397 0.000 2.453 56 S HA -0.044 4.438 4.470 0.019 0.000 0.231 56 S C 1.663 176.141 174.600 -0.203 0.000 1.005 56 S CA 0.694 58.658 58.200 -0.393 0.000 0.949 56 S CB -0.109 62.681 63.200 -0.685 0.000 0.774 56 S HN 0.355 nan 8.310 nan 0.000 0.510 57 Q N 0.550 120.264 119.800 -0.144 0.000 2.402 57 Q HA 0.193 4.544 4.340 0.019 0.000 0.206 57 Q C -0.224 175.755 176.000 -0.035 0.000 0.919 57 Q CA 0.320 56.087 55.803 -0.060 0.000 0.923 57 Q CB 0.082 28.816 28.738 -0.008 0.000 1.048 57 Q HN 0.614 nan 8.270 nan 0.000 0.515 58 D N 0.766 121.140 120.400 -0.043 0.000 2.325 58 D HA 0.060 4.712 4.640 0.019 0.000 0.251 58 D C -1.878 174.401 176.300 -0.034 0.000 1.196 58 D CA -2.038 51.946 54.000 -0.028 0.000 0.866 58 D CB 1.380 42.167 40.800 -0.021 0.000 1.101 58 D HN -0.196 nan 8.370 nan 0.000 0.476 59 P HA -0.217 nan 4.420 nan 0.000 0.216 59 P C 1.230 178.517 177.300 -0.022 0.000 1.154 59 P CA 0.743 63.829 63.100 -0.024 0.000 0.865 59 P CB 0.269 31.958 31.700 -0.018 0.000 0.789 60 V N -0.698 119.205 119.914 -0.020 0.000 2.407 60 V HA -0.172 3.959 4.120 0.019 0.000 0.245 60 V C 2.483 178.566 176.094 -0.019 0.000 1.041 60 V CA 2.450 64.740 62.300 -0.016 0.000 1.040 60 V CB -1.880 29.936 31.823 -0.012 0.000 0.671 60 V HN 0.283 nan 8.190 nan 0.000 0.455 61 T N -1.174 113.365 114.554 -0.025 0.000 2.896 61 T HA -0.000 4.361 4.350 0.019 0.000 0.263 61 T C 1.976 176.653 174.700 -0.038 0.000 1.050 61 T CA 1.189 63.271 62.100 -0.029 0.000 1.140 61 T CB -0.355 68.492 68.868 -0.035 0.000 0.877 61 T HN 0.405 nan 8.240 nan 0.000 0.457 62 A N 2.454 125.243 122.820 -0.051 0.000 1.841 62 A HA -0.161 4.171 4.320 0.019 0.000 0.216 62 A C 2.421 179.987 177.584 -0.030 0.000 1.199 62 A CA 1.905 53.907 52.037 -0.059 0.000 0.621 62 A CB -1.001 17.959 19.000 -0.067 0.000 0.835 62 A HN 0.627 nan 8.150 nan 0.000 0.445 63 E N 0.009 120.196 120.200 -0.022 0.000 2.085 63 E HA -0.281 4.081 4.350 0.019 0.000 0.194 63 E C 2.059 178.655 176.600 -0.007 0.000 0.994 63 E CA 1.754 58.147 56.400 -0.011 0.000 0.801 63 E CB -0.261 29.434 29.700 -0.010 0.000 0.743 63 E HN 0.513 nan 8.360 nan 0.000 0.453 64 K N 0.424 120.818 120.400 -0.009 0.000 2.097 64 K HA -0.105 4.227 4.320 0.019 0.000 0.205 64 K C 2.031 178.629 176.600 -0.003 0.000 1.050 64 K CA 1.347 57.630 56.287 -0.006 0.000 0.938 64 K CB -0.161 32.334 32.500 -0.008 0.000 0.718 64 K HN 0.253 nan 8.250 nan 0.000 0.442 65 M N 0.547 120.144 119.600 -0.005 0.000 2.502 65 M HA 0.029 4.521 4.480 0.019 0.000 0.243 65 M C -0.628 175.682 176.300 0.017 0.000 1.130 65 M CA 0.474 55.777 55.300 0.005 0.000 1.055 65 M CB 0.276 32.878 32.600 0.004 0.000 1.457 65 M HN 0.089 nan 8.290 nan 0.000 0.488 66 E N 1.484 121.691 120.200 0.011 0.000 2.257 66 E HA -0.172 4.189 4.350 0.019 0.000 0.217 66 E C -1.080 175.542 176.600 0.036 0.000 1.248 66 E CA 0.059 56.471 56.400 0.020 0.000 0.691 66 E CB -2.063 27.652 29.700 0.025 0.000 1.185 66 E HN 0.488 nan 8.360 nan 0.000 0.377 67 L N 0.157 121.389 121.223 0.016 0.000 2.344 67 L HA 0.579 4.930 4.340 0.019 0.000 0.272 67 L C 0.674 177.547 176.870 0.004 0.000 1.035 67 L CA -0.845 54.007 54.840 0.020 0.000 0.807 67 L CB 1.505 43.511 42.059 -0.088 0.000 1.237 67 L HN 0.110 nan 8.230 nan 0.000 0.442 68 R N 0.341 120.866 120.500 0.042 0.000 2.407 68 R HA 0.503 4.855 4.340 0.019 0.000 0.303 68 R C -0.115 176.183 176.300 -0.003 0.000 0.981 68 R CA -0.466 55.656 56.100 0.036 0.000 0.905 68 R CB 1.642 31.990 30.300 0.080 0.000 1.099 68 R HN 0.831 nan 8.270 nan 0.000 0.459 69 G N 1.060 109.846 108.800 -0.023 0.000 2.442 69 G HA2 0.457 4.429 3.960 0.019 0.000 0.249 69 G HA3 0.457 4.429 3.960 0.019 0.000 0.249 69 G C -0.554 174.328 174.900 -0.029 0.000 1.263 69 G CA -0.229 44.836 45.100 -0.059 0.000 0.846 69 G HN 0.716 nan 8.290 nan 0.000 0.555 70 G N -1.301 107.466 108.800 -0.055 0.000 2.672 70 G HA2 0.597 4.569 3.960 0.019 0.000 0.292 70 G HA3 0.597 4.569 3.960 0.019 0.000 0.292 70 G C 0.154 175.047 174.900 -0.013 0.000 1.375 70 G CA 0.168 45.267 45.100 -0.002 0.000 0.890 70 G HN 1.429 nan 8.290 nan 0.000 0.476 71 V N -2.616 117.291 119.914 -0.012 0.000 3.398 71 V HA 0.710 4.842 4.120 0.019 0.000 0.298 71 V C 0.609 176.670 176.094 -0.055 0.000 1.496 71 V CA 0.685 62.972 62.300 -0.023 0.000 1.044 71 V CB 0.356 32.187 31.823 0.013 0.000 0.880 71 V HN 1.381 nan 8.190 nan 0.000 0.443 72 G N 0.194 108.968 108.800 -0.043 0.000 2.692 72 G HA2 0.728 4.700 3.960 0.019 0.000 0.291 72 G HA3 0.728 4.700 3.960 0.019 0.000 0.291 72 G C -2.253 172.659 174.900 0.020 0.000 1.423 72 G CA -0.696 44.381 45.100 -0.038 0.000 0.843 72 G HN 0.473 nan 8.290 nan 0.000 0.486 73 L N -0.011 121.221 121.223 0.016 0.000 2.612 73 L HA 0.853 5.205 4.340 0.019 0.000 0.256 73 L C -0.833 176.010 176.870 -0.046 0.000 0.949 73 L CA -0.364 54.473 54.840 -0.004 0.000 0.867 73 L CB 2.028 44.093 42.059 0.010 0.000 1.417 73 L HN 1.336 nan 8.230 nan 0.000 0.414 74 A N 2.571 125.330 122.820 -0.102 0.000 2.386 74 A HA 0.802 5.134 4.320 0.019 0.000 0.311 74 A C 0.683 178.179 177.584 -0.146 0.000 1.068 74 A CA -0.047 51.933 52.037 -0.095 0.000 0.743 74 A CB 1.594 20.592 19.000 -0.004 0.000 1.258 74 A HN 1.384 nan 8.150 nan 0.000 0.429 75 A N 2.485 125.239 122.820 -0.110 0.000 1.948 75 A HA -0.019 4.312 4.320 0.019 0.000 0.220 75 A C -0.489 177.020 177.584 -0.125 0.000 1.177 75 A CA 2.312 54.283 52.037 -0.111 0.000 0.636 75 A CB -1.530 17.424 19.000 -0.078 0.000 0.815 75 A HN 0.582 nan 8.150 nan 0.000 0.449 76 P HA -0.158 nan 4.420 nan 0.000 0.221 76 P C 1.055 178.248 177.300 -0.179 0.000 1.145 76 P CA 1.253 64.288 63.100 -0.109 0.000 0.795 76 P CB -0.112 31.562 31.700 -0.044 0.000 0.775 77 Q N -1.197 118.450 119.800 -0.254 0.000 2.482 77 Q HA 0.068 4.420 4.340 0.019 0.000 0.209 77 Q C 1.194 177.051 176.000 -0.238 0.000 0.961 77 Q CA 0.536 56.174 55.803 -0.275 0.000 0.945 77 Q CB -0.227 28.306 28.738 -0.341 0.000 1.012 77 Q HN 0.342 nan 8.270 nan 0.000 0.515 78 L N 0.091 121.183 121.223 -0.217 0.000 2.769 78 L HA 0.141 4.493 4.340 0.019 0.000 0.240 78 L C -0.168 176.592 176.870 -0.184 0.000 1.163 78 L CA -0.264 54.457 54.840 -0.197 0.000 0.962 78 L CB 0.376 42.327 42.059 -0.180 0.000 1.258 78 L HN 0.103 nan 8.230 nan 0.000 0.513 79 D N 1.399 121.665 120.400 -0.222 0.000 2.772 79 D HA -0.234 4.418 4.640 0.019 0.000 0.233 79 D C -0.299 175.932 176.300 -0.115 0.000 1.143 79 D CA 0.860 54.733 54.000 -0.210 0.000 0.700 79 D CB -0.927 39.730 40.800 -0.240 0.000 1.076 79 D HN 0.299 nan 8.370 nan 0.000 0.430 80 I N 0.694 121.201 120.570 -0.105 0.000 2.428 80 I HA 0.117 4.299 4.170 0.019 0.000 0.279 80 I C 0.554 176.637 176.117 -0.057 0.000 1.040 80 I CA -0.475 60.782 61.300 -0.072 0.000 1.171 80 I CB 1.640 39.596 38.000 -0.074 0.000 1.312 80 I HN -0.086 nan 8.210 nan 0.000 0.470 81 S N 6.776 122.453 115.700 -0.038 0.000 4.120 81 S HA 0.243 4.725 4.470 0.019 0.000 0.215 81 S C -0.107 174.481 174.600 -0.020 0.000 1.347 81 S CA -0.084 58.102 58.200 -0.023 0.000 0.889 81 S CB -0.734 62.460 63.200 -0.009 0.000 1.585 81 S HN 0.423 nan 8.310 nan 0.000 0.447 82 K N 1.525 121.912 120.400 -0.022 0.000 2.435 82 K HA 0.388 4.719 4.320 0.019 0.000 0.251 82 K C -0.602 175.995 176.600 -0.005 0.000 0.954 82 K CA -0.965 55.314 56.287 -0.013 0.000 0.820 82 K CB 1.512 34.007 32.500 -0.009 0.000 1.292 82 K HN 0.173 nan 8.250 nan 0.000 0.436 83 R N 2.114 122.621 120.500 0.011 0.000 2.878 83 R HA 0.237 4.588 4.340 0.019 0.000 0.239 83 R C -0.504 175.804 176.300 0.014 0.000 1.515 83 R CA 0.254 56.369 56.100 0.025 0.000 1.210 83 R CB -0.752 29.581 30.300 0.055 0.000 1.209 83 R HN 0.386 nan 8.270 nan 0.000 0.610 84 I N 3.604 124.145 120.570 -0.050 0.000 2.569 84 I HA 0.417 4.598 4.170 0.019 0.000 0.290 84 I C -0.243 175.777 176.117 -0.161 0.000 1.088 84 I CA -0.989 60.206 61.300 -0.176 0.000 1.047 84 I CB 2.001 39.895 38.000 -0.177 0.000 1.237 84 I HN 0.351 nan 8.210 nan 0.000 0.421 85 I N 2.552 122.997 120.570 -0.209 0.000 2.828 85 I HA 1.011 5.193 4.170 0.019 0.000 0.302 85 I C -0.873 175.139 176.117 -0.175 0.000 1.101 85 I CA -0.700 60.513 61.300 -0.145 0.000 1.031 85 I CB 2.326 40.273 38.000 -0.089 0.000 1.231 85 I HN 0.533 nan 8.210 nan 0.000 0.427 86 A N 4.114 126.864 122.820 -0.117 0.000 2.371 86 A HA 0.861 5.192 4.320 0.019 0.000 0.311 86 A C -0.678 176.852 177.584 -0.089 0.000 1.068 86 A CA -0.607 51.367 52.037 -0.105 0.000 0.744 86 A CB 1.716 20.675 19.000 -0.067 0.000 1.239 86 A HN 1.245 nan 8.150 nan 0.000 0.435 87 V N -0.051 119.798 119.914 -0.109 0.000 2.735 87 V HA 0.871 5.002 4.120 0.019 0.000 0.310 87 V C -0.975 175.043 176.094 -0.127 0.000 1.061 87 V CA -0.789 61.446 62.300 -0.108 0.000 0.913 87 V CB 1.437 33.187 31.823 -0.122 0.000 1.005 87 V HN 0.993 nan 8.190 nan 0.000 0.428 88 L N 5.384 126.530 121.223 -0.127 0.000 2.529 88 L HA 0.647 4.998 4.340 0.019 0.000 0.258 88 L C -1.051 175.761 176.870 -0.098 0.000 1.032 88 L CA 0.119 54.833 54.840 -0.210 0.000 0.899 88 L CB 0.927 42.821 42.059 -0.275 0.000 1.174 88 L HN 0.744 nan 8.230 nan 0.000 0.458 89 I N 6.142 126.704 120.570 -0.013 0.000 2.355 89 I HA 0.433 4.614 4.170 0.019 0.000 0.288 89 I C -2.161 174.121 176.117 0.275 0.000 0.999 89 I CA -1.844 59.533 61.300 0.129 0.000 1.163 89 I CB 1.650 39.707 38.000 0.095 0.000 1.316 89 I HN 0.392 nan 8.210 nan 0.000 0.454 90 P HA 0.146 nan 4.420 nan 0.000 0.275 90 P C -0.730 176.648 177.300 0.130 0.000 1.227 90 P CA -0.378 62.872 63.100 0.251 0.000 0.781 90 P CB 0.433 32.224 31.700 0.151 0.000 0.906 91 N N 3.020 121.759 118.700 0.066 0.000 2.441 91 N HA 0.086 4.838 4.740 0.019 0.000 0.251 91 N C -2.019 173.491 175.510 0.000 0.000 1.242 91 N CA -0.829 52.239 53.050 0.029 0.000 0.898 91 N CB -0.177 38.309 38.487 -0.002 0.000 1.100 91 N HN 0.369 nan 8.380 nan 0.000 0.443 92 P HA 0.059 nan 4.420 nan 0.000 0.272 92 P C -0.849 176.433 177.300 -0.029 0.000 1.230 92 P CA 0.077 63.162 63.100 -0.025 0.000 0.788 92 P CB 0.613 32.295 31.700 -0.029 0.000 0.949 93 E N 0.819 120.999 120.200 -0.033 0.000 2.319 93 E HA 0.440 4.802 4.350 0.019 0.000 0.268 93 E C -0.698 175.885 176.600 -0.028 0.000 1.050 93 E CA 0.041 56.422 56.400 -0.032 0.000 0.878 93 E CB 0.520 30.201 29.700 -0.033 0.000 1.066 93 E HN 0.445 nan 8.360 nan 0.000 0.406 100 P HA 0.356 nan 4.420 nan 0.000 0.277 100 P C 0.829 178.098 177.300 -0.052 0.000 1.240 100 P CA -0.284 62.788 63.100 -0.048 0.000 0.798 100 P CB 1.242 32.910 31.700 -0.054 0.000 0.979 101 K N 0.195 120.572 120.400 -0.039 0.000 2.211 101 K HA 0.098 4.430 4.320 0.019 0.000 0.203 101 K C 1.261 177.835 176.600 -0.045 0.000 1.050 101 K CA 1.849 58.115 56.287 -0.036 0.000 0.945 101 K CB -0.960 31.527 32.500 -0.022 0.000 0.732 101 K HN 0.874 nan 8.250 nan 0.000 0.451 102 E N -0.333 119.838 120.200 -0.049 0.000 2.165 102 E HA 0.693 5.055 4.350 0.019 0.000 0.266 102 E C 0.950 177.480 176.600 -0.115 0.000 0.889 102 E CA -0.070 56.296 56.400 -0.056 0.000 0.756 102 E CB 1.139 30.829 29.700 -0.017 0.000 1.131 102 E HN 0.524 nan 8.360 nan 0.000 0.411 103 A N 1.656 124.344 122.820 -0.220 0.000 1.902 103 A HA 0.134 4.465 4.320 0.019 0.000 0.217 103 A C 0.196 177.462 177.584 -0.529 0.000 1.181 103 A CA 1.302 53.050 52.037 -0.482 0.000 0.623 103 A CB -0.191 18.336 19.000 -0.788 0.000 0.818 103 A HN 0.708 nan 8.150 nan 0.000 0.443 104 Y N -2.675 117.633 120.300 0.014 0.000 2.376 104 Y HA 0.591 5.144 4.550 0.005 0.000 0.340 104 Y C 1.131 177.045 175.900 0.023 0.000 0.965 104 Y CA -1.026 57.085 58.100 0.019 0.000 1.078 104 Y CB 1.524 39.994 38.460 0.017 0.000 1.193 104 Y HN 0.106 nan 8.280 nan 0.000 0.452 105 A N 2.560 125.504 122.820 0.206 0.000 1.873 105 A HA 0.087 4.419 4.320 0.019 0.000 0.215 105 A C 0.066 177.718 177.584 0.113 0.000 1.186 105 A CA 1.379 53.494 52.037 0.131 0.000 0.616 105 A CB -0.075 19.001 19.000 0.127 0.000 0.823 105 A HN 0.598 nan 8.150 nan 0.000 0.442 106 L N -1.677 119.610 121.223 0.107 0.000 2.493 106 L HA 0.590 4.942 4.340 0.019 0.000 0.265 106 L C -0.917 175.950 176.870 -0.005 0.000 0.954 106 L CA -0.431 54.436 54.840 0.046 0.000 0.844 106 L CB 2.108 44.172 42.059 0.008 0.000 1.302 106 L HN 0.208 nan 8.230 nan 0.000 0.405 107 K N 3.643 124.028 120.400 -0.024 0.000 2.637 107 K HA 0.714 5.045 4.320 0.019 0.000 0.248 107 K C -1.674 174.895 176.600 -0.052 0.000 0.971 107 K CA -0.397 55.829 56.287 -0.102 0.000 0.858 107 K CB 1.272 33.683 32.500 -0.148 0.000 1.170 107 K HN 0.533 nan 8.250 nan 0.000 0.443 108 E N 2.384 122.540 120.200 -0.072 0.000 2.381 108 E HA 0.194 4.556 4.350 0.019 0.000 0.286 108 E C -1.551 175.003 176.600 -0.077 0.000 0.960 108 E CA -0.617 55.757 56.400 -0.044 0.000 0.793 108 E CB 2.266 31.914 29.700 -0.087 0.000 1.225 108 E HN 0.350 nan 8.360 nan 0.000 0.420 109 V N 3.671 123.566 119.914 -0.032 0.000 2.394 109 V HA 0.504 4.635 4.120 0.019 0.000 0.282 109 V C 0.287 176.297 176.094 -0.140 0.000 1.031 109 V CA -0.358 61.870 62.300 -0.119 0.000 0.881 109 V CB 1.036 32.806 31.823 -0.089 0.000 0.982 109 V HN 0.558 nan 8.190 nan 0.000 0.451 110 M N 5.260 124.691 119.600 -0.281 0.000 2.294 110 M HA 0.552 5.044 4.480 0.019 0.000 0.335 110 M C -1.485 174.719 176.300 -0.160 0.000 1.079 110 M CA -0.377 54.822 55.300 -0.170 0.000 0.982 110 M CB 1.855 34.184 32.600 -0.453 0.000 1.651 110 M HN 0.497 nan 8.290 nan 0.000 0.437 111 Y N 1.484 121.985 120.300 0.335 0.000 2.360 111 Y HA 0.314 4.874 4.550 0.017 0.000 0.337 111 Y C 0.466 176.597 175.900 0.386 0.000 1.039 111 Y CA -0.706 57.585 58.100 0.318 0.000 1.109 111 Y CB 1.133 39.836 38.460 0.405 0.000 1.201 111 Y HN 0.732 nan 8.280 nan 0.000 0.458 112 N N 1.184 120.101 118.700 0.362 0.000 2.707 112 N HA -0.163 4.589 4.740 0.019 0.000 0.253 112 N C -2.830 172.865 175.510 0.309 0.000 0.998 112 N CA 0.323 53.549 53.050 0.293 0.000 0.751 112 N CB -1.175 37.507 38.487 0.325 0.000 0.920 112 N HN 0.370 nan 8.380 nan 0.000 0.539 113 P HA 0.144 nan 4.420 nan 0.000 0.275 113 P C -0.016 177.377 177.300 0.155 0.000 1.227 113 P CA 0.210 63.440 63.100 0.216 0.000 0.781 113 P CB 0.901 32.652 31.700 0.084 0.000 0.906 114 R N 1.716 122.311 120.500 0.157 0.000 2.594 114 R HA 0.518 4.870 4.340 0.019 0.000 0.265 114 R C -1.006 175.358 176.300 0.105 0.000 1.070 114 R CA -0.985 55.185 56.100 0.117 0.000 0.909 114 R CB 0.713 31.080 30.300 0.113 0.000 1.243 114 R HN 0.218 nan 8.270 nan 0.000 0.455 115 I N 4.803 125.428 120.570 0.092 0.000 2.436 115 I HA 0.097 4.279 4.170 0.019 0.000 0.289 115 I C 1.508 177.665 176.117 0.068 0.000 1.083 115 I CA -0.229 61.123 61.300 0.086 0.000 1.372 115 I CB 0.914 38.978 38.000 0.106 0.000 1.408 115 I HN 0.689 nan 8.210 nan 0.000 0.516 116 I N 3.293 123.892 120.570 0.048 0.000 3.854 116 I HA 0.526 4.708 4.170 0.019 0.000 0.312 116 I C 0.729 176.832 176.117 -0.023 0.000 1.273 116 I CA 0.050 61.362 61.300 0.019 0.000 1.298 116 I CB 0.370 38.382 38.000 0.021 0.000 1.071 116 I HN 0.492 nan 8.210 nan 0.000 0.428 117 A N 1.624 124.426 122.820 -0.031 0.000 2.574 117 A HA 0.731 5.062 4.320 0.019 0.000 0.297 117 A C -1.094 176.443 177.584 -0.078 0.000 1.062 117 A CA -0.451 51.526 52.037 -0.100 0.000 0.686 117 A CB 0.913 19.870 19.000 -0.072 0.000 1.285 117 A HN 0.536 nan 8.150 nan 0.000 0.403 118 H N -0.201 118.774 119.070 -0.159 0.000 3.046 118 H HA 0.718 5.285 4.556 0.019 0.000 0.361 118 H C -0.358 174.885 175.328 -0.141 0.000 1.235 118 H CA -0.033 55.881 56.048 -0.223 0.000 1.146 118 H CB 1.370 30.750 29.762 -0.637 0.000 1.859 118 H HN 0.908 nan 8.280 nan 0.000 0.548 119 S N 0.921 116.694 115.700 0.122 0.000 2.573 119 S HA 0.040 4.522 4.470 0.019 0.000 0.277 119 S C 1.256 175.996 174.600 0.233 0.000 1.346 119 S CA -0.170 58.100 58.200 0.117 0.000 1.034 119 S CB 1.200 64.463 63.200 0.105 0.000 0.879 119 S HN 0.472 nan 8.310 nan 0.000 0.528 120 V N 1.784 121.776 119.914 0.129 0.000 2.295 120 V HA -0.133 3.999 4.120 0.019 0.000 0.246 120 V C 1.748 177.924 176.094 0.138 0.000 1.049 120 V CA 2.053 64.438 62.300 0.140 0.000 1.024 120 V CB -1.113 30.753 31.823 0.071 0.000 0.648 120 V HN 1.017 nan 8.190 nan 0.000 0.447 121 Q N 1.159 121.019 119.800 0.100 0.000 2.269 121 Q HA -0.060 4.292 4.340 0.019 0.000 0.300 121 Q C -0.563 175.490 176.000 0.088 0.000 1.070 121 Q CA 0.253 56.102 55.803 0.076 0.000 0.957 121 Q CB 0.303 29.074 28.738 0.054 0.000 1.131 121 Q HN 0.459 nan 8.270 nan 0.000 0.377 122 D N 1.947 122.380 120.400 0.056 0.000 2.312 122 D HA 0.604 5.256 4.640 0.019 0.000 0.248 122 D C -0.963 175.341 176.300 0.007 0.000 1.086 122 D CA 0.061 54.077 54.000 0.027 0.000 0.948 122 D CB 1.512 42.312 40.800 0.001 0.000 1.162 122 D HN 0.672 nan 8.370 nan 0.000 0.446 123 A N -0.076 122.738 122.820 -0.011 0.000 2.566 123 A HA 0.848 5.179 4.320 0.019 0.000 0.292 123 A C -1.553 176.009 177.584 -0.036 0.000 1.112 123 A CA -0.493 51.530 52.037 -0.023 0.000 0.707 123 A CB 1.915 20.916 19.000 0.002 0.000 1.302 123 A HN 0.585 nan 8.150 nan 0.000 0.409 124 A N 0.377 123.165 122.820 -0.053 0.000 2.574 124 A HA 0.667 4.998 4.320 0.019 0.000 0.297 124 A C -0.973 176.602 177.584 -0.016 0.000 1.062 124 A CA -0.559 51.460 52.037 -0.030 0.000 0.686 124 A CB 0.666 19.636 19.000 -0.051 0.000 1.285 124 A HN 0.976 nan 8.150 nan 0.000 0.403 125 L N 1.716 122.975 121.223 0.060 0.000 2.453 125 L HA 0.255 4.607 4.340 0.019 0.000 0.272 125 L C 1.764 178.706 176.870 0.121 0.000 1.182 125 L CA 0.107 55.001 54.840 0.090 0.000 0.858 125 L CB 0.820 42.956 42.059 0.128 0.000 1.120 125 L HN 0.989 nan 8.230 nan 0.000 0.474 126 A N 2.080 124.957 122.820 0.094 0.000 1.930 126 A HA -0.133 4.198 4.320 0.019 0.000 0.217 126 A C 1.437 179.197 177.584 0.294 0.000 1.175 126 A CA 1.261 53.401 52.037 0.171 0.000 0.627 126 A CB -0.237 18.812 19.000 0.082 0.000 0.815 126 A HN 0.835 nan 8.150 nan 0.000 0.443 127 D N -0.409 120.098 120.400 0.178 0.000 2.319 127 D HA 0.341 4.992 4.640 0.019 0.000 0.230 127 D C 1.258 177.664 176.300 0.176 0.000 1.094 127 D CA 1.076 55.164 54.000 0.148 0.000 0.856 127 D CB -0.226 40.618 40.800 0.074 0.000 0.915 127 D HN 0.583 nan 8.370 nan 0.000 0.517 128 G N 0.954 109.903 108.800 0.249 0.000 2.697 128 G HA2 -0.259 3.713 3.960 0.019 0.000 0.240 128 G HA3 -0.259 3.713 3.960 0.019 0.000 0.240 128 G C -0.362 174.581 174.900 0.072 0.000 1.346 128 G CA -0.562 44.664 45.100 0.209 0.000 0.887 128 G HN 0.262 nan 8.290 nan 0.000 0.569 129 E N -1.038 119.123 120.200 -0.064 0.000 2.359 129 E HA 0.644 5.006 4.350 0.019 0.000 0.266 129 E C 0.450 176.692 176.600 -0.596 0.000 0.920 129 E CA -0.392 55.826 56.400 -0.303 0.000 0.788 129 E CB 1.933 31.405 29.700 -0.381 0.000 1.279 129 E HN 0.958 nan 8.360 nan 0.000 0.438 133 S N -0.387 115.419 115.700 0.177 0.000 2.575 133 S HA 0.273 4.755 4.470 0.019 0.000 0.215 133 S C 0.573 175.297 174.600 0.207 0.000 0.966 133 S CA 0.176 58.471 58.200 0.158 0.000 0.911 133 S CB 0.660 63.947 63.200 0.146 0.000 0.780 133 S HN 0.042 nan 8.310 nan 0.000 0.514 134 V N 3.008 123.082 119.914 0.267 0.000 2.326 134 V HA 0.305 4.437 4.120 0.019 0.000 0.281 134 V C -0.590 175.616 176.094 0.186 0.000 1.015 134 V CA -0.658 61.801 62.300 0.265 0.000 0.823 134 V CB 1.418 33.505 31.823 0.440 0.000 1.009 134 V HN 0.152 nan 8.190 nan 0.000 0.436 135 D N 5.732 126.200 120.400 0.115 0.000 3.072 135 D HA 0.233 4.885 4.640 0.019 0.000 0.250 135 D C 0.567 176.901 176.300 0.057 0.000 1.304 135 D CA 0.073 54.122 54.000 0.082 0.000 0.861 135 D CB 0.429 41.266 40.800 0.062 0.000 1.062 135 D HN 0.695 nan 8.370 nan 0.000 0.481 136 R N -2.546 117.994 120.500 0.066 0.000 2.766 136 R HA 0.600 4.951 4.340 0.019 0.000 0.270 136 R C -1.194 175.150 176.300 0.073 0.000 1.035 136 R CA -0.929 55.194 56.100 0.038 0.000 0.911 136 R CB 0.951 31.240 30.300 -0.018 0.000 1.243 136 R HN -0.230 nan 8.270 nan 0.000 0.460 137 V N 1.560 121.507 119.914 0.055 0.000 2.465 137 V HA 0.361 4.492 4.120 0.019 0.000 0.279 137 V C -0.612 175.531 176.094 0.081 0.000 1.045 137 V CA -0.386 61.965 62.300 0.085 0.000 0.938 137 V CB 1.552 33.416 31.823 0.067 0.000 0.986 137 V HN 0.500 nan 8.190 nan 0.000 0.467 138 V N 5.085 125.096 119.914 0.161 0.000 2.398 138 V HA 0.395 4.526 4.120 0.019 0.000 0.282 138 V C -0.163 176.042 176.094 0.185 0.000 1.014 138 V CA -0.782 61.606 62.300 0.148 0.000 0.838 138 V CB 1.349 33.277 31.823 0.174 0.000 1.018 138 V HN 0.870 nan 8.190 nan 0.000 0.432 139 E N 2.630 122.879 120.200 0.083 0.000 2.266 139 E HA 0.745 5.107 4.350 0.019 0.000 0.277 139 E C 0.422 176.870 176.600 -0.253 0.000 1.018 139 E CA 0.062 56.505 56.400 0.072 0.000 0.840 139 E CB 1.963 31.779 29.700 0.193 0.000 1.082 139 E HN 1.012 nan 8.360 nan 0.000 0.395 140 G N 1.611 110.169 108.800 -0.403 0.000 2.321 140 G HA2 -0.076 3.896 3.960 0.019 0.000 0.339 140 G HA3 -0.076 3.896 3.960 0.019 0.000 0.339 140 G C -1.647 173.148 174.900 -0.175 0.000 1.518 140 G CA -1.068 43.544 45.100 -0.814 0.000 0.994 140 G HN 0.440 nan 8.290 nan 0.000 0.668 141 Y N 0.091 120.338 120.300 -0.088 0.000 2.393 141 Y HA 0.385 4.946 4.550 0.019 0.000 0.338 141 Y C 0.990 176.913 175.900 0.038 0.000 1.029 141 Y CA -0.863 57.276 58.100 0.064 0.000 1.239 141 Y CB 1.445 39.959 38.460 0.091 0.000 1.170 141 Y HN 0.298 nan 8.280 nan 0.000 0.515 142 V N 6.231 126.290 119.914 0.241 0.000 2.353 142 V HA 0.079 4.210 4.120 0.019 0.000 0.264 142 V C 0.179 176.322 176.094 0.081 0.000 1.049 142 V CA -0.621 61.773 62.300 0.158 0.000 0.896 142 V CB 0.036 31.976 31.823 0.195 0.000 1.025 142 V HN 0.511 nan 8.190 nan 0.000 0.475 143 I N 6.596 127.188 120.570 0.036 0.000 2.452 143 I HA 0.394 4.576 4.170 0.019 0.000 0.287 143 I C 0.723 176.777 176.117 -0.105 0.000 1.079 143 I CA 0.485 61.773 61.300 -0.020 0.000 1.387 143 I CB 0.046 38.035 38.000 -0.018 0.000 1.404 143 I HN 0.618 nan 8.210 nan 0.000 0.522 144 R N 5.018 125.442 120.500 -0.127 0.000 2.950 144 R HA 0.493 4.845 4.340 0.019 0.000 0.253 144 R C -0.573 175.576 176.300 -0.251 0.000 1.168 144 R CA -1.047 54.908 56.100 -0.241 0.000 1.014 144 R CB 1.508 31.728 30.300 -0.133 0.000 1.228 144 R HN 0.483 nan 8.270 nan 0.000 0.487 145 H N 0.105 119.124 119.070 -0.086 0.000 2.610 145 H HA 0.044 4.611 4.556 0.019 0.000 0.336 145 H C 0.958 176.276 175.328 -0.016 0.000 1.087 145 H CA -0.057 55.946 56.048 -0.075 0.000 1.405 145 H CB 1.828 31.523 29.762 -0.112 0.000 1.460 145 H HN 0.605 nan 8.280 nan 0.000 0.538 146 S N 3.053 118.830 115.700 0.128 0.000 2.356 146 S HA -0.074 4.407 4.470 0.019 0.000 0.223 146 S C 0.667 175.322 174.600 0.090 0.000 1.032 146 S CA 1.044 59.294 58.200 0.083 0.000 1.005 146 S CB 0.282 63.521 63.200 0.064 0.000 0.867 146 S HN 0.602 nan 8.310 nan 0.000 0.449 147 R N -0.240 120.326 120.500 0.111 0.000 2.807 147 R HA 0.683 5.035 4.340 0.019 0.000 0.276 147 R C -1.252 175.111 176.300 0.105 0.000 0.979 147 R CA -0.739 55.413 56.100 0.088 0.000 0.928 147 R CB 2.249 32.586 30.300 0.062 0.000 1.191 147 R HN 0.226 nan 8.270 nan 0.000 0.471 148 V N -2.295 117.667 119.914 0.080 0.000 3.087 148 V HA 0.653 4.785 4.120 0.019 0.000 0.306 148 V C -0.825 175.302 176.094 0.054 0.000 1.187 148 V CA -0.770 61.576 62.300 0.078 0.000 0.999 148 V CB 2.271 34.152 31.823 0.096 0.000 1.049 148 V HN 0.731 nan 8.190 nan 0.000 0.431 149 T N 5.400 119.981 114.554 0.045 0.000 2.786 149 T HA 0.696 5.058 4.350 0.019 0.000 0.283 149 T C -0.452 174.287 174.700 0.065 0.000 0.992 149 T CA -0.271 61.856 62.100 0.046 0.000 0.954 149 T CB 1.063 69.944 68.868 0.022 0.000 0.934 149 T HN 0.621 nan 8.240 nan 0.000 0.440 150 I N 2.732 123.359 120.570 0.096 0.000 2.392 150 I HA 0.396 4.578 4.170 0.019 0.000 0.295 150 I C 0.552 176.781 176.117 0.185 0.000 0.985 150 I CA -0.867 60.519 61.300 0.142 0.000 1.221 150 I CB 1.487 39.576 38.000 0.148 0.000 1.366 150 I HN 0.710 nan 8.210 nan 0.000 0.467 151 E N 7.048 127.345 120.200 0.163 0.000 2.175 151 E HA 0.512 4.873 4.350 0.019 0.000 0.278 151 E C -1.777 174.975 176.600 0.254 0.000 0.969 151 E CA -0.311 56.154 56.400 0.108 0.000 0.796 151 E CB 1.378 31.116 29.700 0.064 0.000 1.104 151 E HN 0.547 nan 8.360 nan 0.000 0.395 152 Y N 1.381 121.689 120.300 0.013 0.000 2.713 152 Y HA 0.449 5.011 4.550 0.019 0.000 0.335 152 Y C -2.049 173.872 175.900 0.035 0.000 1.222 152 Y CA -1.288 56.896 58.100 0.140 0.000 1.061 152 Y CB 0.863 39.407 38.460 0.140 0.000 1.314 152 Y HN 0.345 nan 8.280 nan 0.000 0.453 153 Y N 1.792 122.193 120.300 0.169 0.000 2.387 153 Y HA 0.384 4.945 4.550 0.018 0.000 0.336 153 Y C 0.078 176.179 175.900 0.334 0.000 1.067 153 Y CA -0.689 57.414 58.100 0.005 0.000 1.114 153 Y CB 1.382 39.714 38.460 -0.214 0.000 1.208 153 Y HN 0.778 nan 8.280 nan 0.000 0.458 154 D N 0.721 121.291 120.400 0.284 0.000 2.507 154 D HA 0.101 4.752 4.640 0.019 0.000 0.280 154 D C 0.736 177.247 176.300 0.351 0.000 1.219 154 D CA -0.650 53.591 54.000 0.402 0.000 1.085 154 D CB 0.525 41.462 40.800 0.229 0.000 1.134 154 D HN 0.489 nan 8.370 nan 0.000 0.583 155 K N -0.962 119.623 120.400 0.309 0.000 2.362 155 K HA -0.027 4.305 4.320 0.019 0.000 0.200 155 K C 0.772 177.397 176.600 0.042 0.000 1.046 155 K CA 1.048 57.434 56.287 0.166 0.000 0.952 155 K CB -0.399 32.227 32.500 0.210 0.000 0.753 155 K HN 0.209 nan 8.250 nan 0.000 0.466 156 N N 1.033 119.771 118.700 0.063 0.000 2.370 156 N HA 0.013 4.764 4.740 0.019 0.000 0.198 156 N C -0.666 174.854 175.510 0.016 0.000 1.156 156 N CA 0.760 53.828 53.050 0.029 0.000 0.839 156 N CB 0.252 38.753 38.487 0.023 0.000 0.989 156 N HN 0.250 nan 8.380 nan 0.000 0.468 157 S N 0.388 116.105 115.700 0.029 0.000 3.473 157 S HA -0.156 4.326 4.470 0.019 0.000 0.339 157 S C -0.398 174.190 174.600 -0.019 0.000 1.148 157 S CA 0.705 58.901 58.200 -0.008 0.000 0.969 157 S CB -1.100 62.124 63.200 0.040 0.000 0.936 157 S HN 0.388 nan 8.310 nan 0.000 0.530 158 D N 1.864 122.239 120.400 -0.041 0.000 2.264 158 D HA 0.243 4.894 4.640 0.019 0.000 0.250 158 D C 0.363 176.404 176.300 -0.432 0.000 1.113 158 D CA -0.239 53.663 54.000 -0.163 0.000 0.871 158 D CB 0.735 41.460 40.800 -0.125 0.000 1.167 158 D HN 0.237 nan 8.370 nan 0.000 0.447 159 K N 2.809 122.791 120.400 -0.697 0.000 2.379 159 K HA 0.053 4.385 4.320 0.019 0.000 0.284 159 K C -0.280 175.916 176.600 -0.673 0.000 1.044 159 K CA -0.076 55.544 56.287 -1.111 0.000 0.974 159 K CB 0.428 32.360 32.500 -0.947 0.000 0.962 159 K HN 0.166 nan 8.250 nan 0.000 0.474 160 K N 3.378 123.308 120.400 -0.783 0.000 2.340 160 K HA 0.392 4.723 4.320 0.019 0.000 0.244 160 K C -0.929 175.367 176.600 -0.506 0.000 0.973 160 K CA -0.781 55.106 56.287 -0.667 0.000 0.828 160 K CB 2.057 33.953 32.500 -1.006 0.000 1.226 160 K HN 0.499 nan 8.250 nan 0.000 0.437 161 K N 1.445 121.695 120.400 -0.251 0.000 2.468 161 K HA 0.535 4.867 4.320 0.019 0.000 0.252 161 K C -1.806 174.807 176.600 0.022 0.000 0.932 161 K CA -0.784 55.454 56.287 -0.081 0.000 0.794 161 K CB 1.366 33.820 32.500 -0.077 0.000 1.241 161 K HN 0.370 nan 8.250 nan 0.000 0.428 162 L N 3.143 124.434 121.223 0.112 0.000 2.493 162 L HA 0.437 4.788 4.340 0.019 0.000 0.265 162 L C -1.738 175.183 176.870 0.085 0.000 0.954 162 L CA -0.327 54.586 54.840 0.120 0.000 0.844 162 L CB 1.885 44.074 42.059 0.216 0.000 1.302 162 L HN 0.558 nan 8.230 nan 0.000 0.405 163 K N 5.822 126.256 120.400 0.056 0.000 2.201 163 K HA 0.707 5.039 4.320 0.019 0.000 0.278 163 K C -1.288 175.337 176.600 0.042 0.000 1.027 163 K CA -0.452 55.860 56.287 0.043 0.000 0.909 163 K CB 1.411 33.928 32.500 0.030 0.000 1.062 163 K HN 0.494 nan 8.250 nan 0.000 0.465 164 L N 3.011 124.258 121.223 0.041 0.000 2.370 164 L HA 0.509 4.861 4.340 0.019 0.000 0.266 164 L C -0.503 176.391 176.870 0.039 0.000 1.002 164 L CA -0.931 53.929 54.840 0.035 0.000 0.818 164 L CB 2.014 44.087 42.059 0.023 0.000 1.325 164 L HN 0.666 nan 8.230 nan 0.000 0.418 165 K N 0.257 120.680 120.400 0.039 0.000 2.409 165 K HA 0.893 5.225 4.320 0.019 0.000 0.252 165 K C 0.431 177.062 176.600 0.053 0.000 1.036 165 K CA -0.334 55.980 56.287 0.045 0.000 0.871 165 K CB 1.333 33.858 32.500 0.043 0.000 1.374 165 K HN 0.562 nan 8.250 nan 0.000 0.459 166 G N 0.761 109.597 108.800 0.060 0.000 2.661 166 G HA2 -0.444 3.527 3.960 0.019 0.000 0.327 166 G HA3 -0.444 3.527 3.960 0.019 0.000 0.327 166 G C 0.590 175.555 174.900 0.109 0.000 1.320 166 G CA 1.142 46.292 45.100 0.083 0.000 0.997 166 G HN 0.811 nan 8.290 nan 0.000 0.543 167 Y N 2.516 122.820 120.300 0.007 0.000 2.114 167 Y HA -0.211 4.349 4.550 0.017 0.000 0.282 167 Y C 3.338 179.240 175.900 0.004 0.000 1.165 167 Y CA 3.104 61.206 58.100 0.003 0.000 1.148 167 Y CB -0.428 38.032 38.460 0.001 0.000 0.972 167 Y HN 0.671 nan 8.280 nan 0.000 0.504 168 Q N -1.183 118.580 119.800 -0.063 0.000 2.224 168 Q HA -0.145 4.206 4.340 0.019 0.000 0.203 168 Q C 2.428 178.358 176.000 -0.117 0.000 0.970 168 Q CA 1.630 57.342 55.803 -0.152 0.000 0.865 168 Q CB -0.762 27.942 28.738 -0.057 0.000 0.922 168 Q HN 0.449 nan 8.270 nan 0.000 0.445 169 S N 1.101 116.772 115.700 -0.048 0.000 2.356 169 S HA -0.128 4.354 4.470 0.019 0.000 0.223 169 S C 2.071 176.649 174.600 -0.036 0.000 1.032 169 S CA 0.936 59.125 58.200 -0.018 0.000 1.005 169 S CB -0.224 62.992 63.200 0.027 0.000 0.867 169 S HN 0.411 nan 8.310 nan 0.000 0.449 170 I N 1.682 122.217 120.570 -0.059 0.000 2.127 170 I HA -0.133 4.049 4.170 0.019 0.000 0.241 170 I C 2.512 178.575 176.117 -0.091 0.000 1.075 170 I CA 1.209 62.473 61.300 -0.060 0.000 1.334 170 I CB -1.628 36.350 38.000 -0.037 0.000 1.040 170 I HN 0.239 nan 8.210 nan 0.000 0.405 171 V N 0.791 120.570 119.914 -0.226 0.000 2.287 171 V HA -0.251 3.881 4.120 0.019 0.000 0.248 171 V C 2.672 178.712 176.094 -0.090 0.000 1.053 171 V CA 1.586 63.749 62.300 -0.229 0.000 1.027 171 V CB -0.632 30.966 31.823 -0.375 0.000 0.646 171 V HN 0.211 nan 8.190 nan 0.000 0.447 172 V N -0.629 119.231 119.914 -0.091 0.000 2.427 172 V HA -0.297 3.835 4.120 0.019 0.000 0.248 172 V C 2.430 178.518 176.094 -0.010 0.000 1.051 172 V CA 1.908 64.174 62.300 -0.057 0.000 1.048 172 V CB -0.750 31.031 31.823 -0.071 0.000 0.666 172 V HN 0.580 nan 8.190 nan 0.000 0.456 173 Q N -0.602 119.198 119.800 0.001 0.000 2.084 173 Q HA -0.274 4.078 4.340 0.019 0.000 0.202 173 Q C 2.206 178.207 176.000 0.001 0.000 0.978 173 Q CA 2.202 58.010 55.803 0.007 0.000 0.844 173 Q CB -0.342 28.393 28.738 -0.004 0.000 0.898 173 Q HN 0.820 nan 8.270 nan 0.000 0.426 174 H N 0.395 119.418 119.070 -0.079 0.000 2.289 174 H HA -0.159 4.409 4.556 0.020 0.000 0.296 174 H C 1.847 177.124 175.328 -0.085 0.000 1.091 174 H CA 1.749 57.743 56.048 -0.089 0.000 1.274 174 H CB 0.396 30.118 29.762 -0.066 0.000 1.364 174 H HN 0.119 nan 8.280 nan 0.000 0.490 175 E N 0.377 120.690 120.200 0.189 0.000 2.076 175 E HA -0.087 4.275 4.350 0.019 0.000 0.190 175 E C 2.596 179.255 176.600 0.099 0.000 0.979 175 E CA 0.819 57.342 56.400 0.205 0.000 0.807 175 E CB -0.227 29.537 29.700 0.107 0.000 0.761 175 E HN 0.594 nan 8.360 nan 0.000 0.454 176 I N 1.704 122.294 120.570 0.033 0.000 2.163 176 I HA -0.298 3.884 4.170 0.019 0.000 0.243 176 I C 1.867 177.979 176.117 -0.008 0.000 1.085 176 I CA 1.281 62.591 61.300 0.017 0.000 1.347 176 I CB -0.279 37.732 38.000 0.018 0.000 1.044 176 I HN -0.005 nan 8.210 nan 0.000 0.408 177 D N 0.062 120.419 120.400 -0.073 0.000 2.149 177 D HA -0.234 4.417 4.640 0.019 0.000 0.194 177 D C 2.097 178.304 176.300 -0.155 0.000 1.001 177 D CA 1.365 55.271 54.000 -0.156 0.000 0.849 177 D CB -0.464 40.160 40.800 -0.293 0.000 0.939 177 D HN 0.378 nan 8.370 nan 0.000 0.449 178 H N -0.172 118.853 119.070 -0.075 0.000 2.390 178 H HA -0.107 4.461 4.556 0.020 0.000 0.298 178 H C 2.224 177.526 175.328 -0.043 0.000 1.106 178 H CA 1.914 57.928 56.048 -0.057 0.000 1.297 178 H CB -0.589 29.160 29.762 -0.022 0.000 1.375 178 H HN 0.319 nan 8.280 nan 0.000 0.509 179 T N -1.629 112.980 114.554 0.091 0.000 3.072 179 T HA -0.036 4.325 4.350 0.019 0.000 0.266 179 T C 1.236 175.950 174.700 0.023 0.000 1.127 179 T CA 0.719 62.847 62.100 0.047 0.000 1.107 179 T CB 0.029 68.920 68.868 0.038 0.000 0.910 179 T HN 0.176 nan 8.240 nan 0.000 0.513 180 N N 0.752 119.455 118.700 0.004 0.000 2.187 180 N HA 0.270 5.021 4.740 0.019 0.000 0.212 180 N C 1.205 176.699 175.510 -0.027 0.000 1.152 180 N CA 0.580 53.623 53.050 -0.011 0.000 0.872 180 N CB 0.853 39.328 38.487 -0.019 0.000 1.025 180 N HN 0.635 nan 8.380 nan 0.000 0.514 181 G N 1.254 110.041 108.800 -0.022 0.000 2.149 181 G HA2 -0.248 3.724 3.960 0.019 0.000 0.235 181 G HA3 -0.248 3.724 3.960 0.019 0.000 0.235 181 G C -0.163 174.685 174.900 -0.087 0.000 1.018 181 G CA -0.131 44.952 45.100 -0.027 0.000 0.728 181 G HN 0.304 nan 8.290 nan 0.000 0.508 182 I N 0.743 121.221 120.570 -0.153 0.000 2.465 182 I HA 0.552 4.734 4.170 0.019 0.000 0.291 182 I C 0.235 176.094 176.117 -0.430 0.000 1.014 182 I CA -0.995 60.150 61.300 -0.258 0.000 1.093 182 I CB 1.569 39.436 38.000 -0.222 0.000 1.267 182 I HN -0.057 nan 8.210 nan 0.000 0.431 183 M N 4.972 124.217 119.600 -0.591 0.000 2.578 183 M HA 0.305 4.797 4.480 0.019 0.000 0.321 183 M C 0.733 176.493 176.300 -0.901 0.000 1.182 183 M CA -0.702 54.107 55.300 -0.819 0.000 0.965 183 M CB 1.429 33.289 32.600 -1.232 0.000 1.694 183 M HN 0.643 nan 8.290 nan 0.000 0.461 184 F N 1.069 120.609 119.950 -0.683 0.000 2.202 184 F HA -0.208 4.330 4.527 0.020 0.000 0.301 184 F C 1.460 177.096 175.800 -0.273 0.000 1.082 184 F CA 1.405 59.153 58.000 -0.420 0.000 1.313 184 F CB -1.252 37.635 39.000 -0.188 0.000 1.024 184 F HN 0.509 nan 8.300 nan 0.000 0.495 185 F N -0.026 119.411 119.950 -0.856 0.000 2.604 185 F HA 0.110 4.648 4.527 0.019 0.000 0.298 185 F C 1.390 177.030 175.800 -0.267 0.000 1.131 185 F CA 0.258 57.912 58.000 -0.576 0.000 1.457 185 F CB -1.290 37.281 39.000 -0.716 0.000 1.095 185 F HN -0.102 nan 8.300 nan 0.000 0.574 186 D N 1.216 121.364 120.400 -0.421 0.000 2.219 186 D HA -0.094 4.558 4.640 0.019 0.000 0.205 186 D C 1.771 177.993 176.300 -0.129 0.000 0.970 186 D CA 1.042 54.901 54.000 -0.235 0.000 0.851 186 D CB -0.276 40.335 40.800 -0.315 0.000 0.943 186 D HN 0.425 nan 8.370 nan 0.000 0.488 187 R N -0.068 120.361 120.500 -0.118 0.000 2.388 187 R HA 0.285 4.636 4.340 0.019 0.000 0.247 187 R C 0.281 176.576 176.300 -0.008 0.000 0.931 187 R CA -0.123 55.938 56.100 -0.065 0.000 1.082 187 R CB 0.684 30.938 30.300 -0.077 0.000 1.135 187 R HN 0.156 nan 8.270 nan 0.000 0.525 188 I N 1.567 122.141 120.570 0.007 0.000 2.365 188 I HA 0.030 4.212 4.170 0.019 0.000 0.291 188 I C 0.455 176.559 176.117 -0.022 0.000 1.004 188 I CA -0.478 60.827 61.300 0.008 0.000 1.311 188 I CB 1.044 39.054 38.000 0.017 0.000 1.401 188 I HN 0.078 nan 8.210 nan 0.000 0.491 189 N N 6.718 125.399 118.700 -0.032 0.000 2.416 189 N HA -0.015 4.736 4.740 0.019 0.000 0.265 189 N C 1.137 176.611 175.510 -0.061 0.000 1.195 189 N CA -0.166 52.863 53.050 -0.035 0.000 0.943 189 N CB 0.835 39.312 38.487 -0.017 0.000 1.115 189 N HN 0.708 nan 8.380 nan 0.000 0.481 190 E N 3.612 123.784 120.200 -0.047 0.000 2.051 190 E HA -0.268 4.093 4.350 0.019 0.000 0.192 190 E C 1.920 178.490 176.600 -0.051 0.000 0.991 190 E CA 1.505 57.873 56.400 -0.053 0.000 0.799 190 E CB -0.448 29.230 29.700 -0.036 0.000 0.748 190 E HN 0.625 nan 8.360 nan 0.000 0.449 191 K N 1.691 122.071 120.400 -0.033 0.000 1.981 191 K HA -0.184 4.148 4.320 0.019 0.000 0.228 191 K C 1.370 177.953 176.600 -0.027 0.000 1.050 191 K CA 2.029 58.303 56.287 -0.023 0.000 1.001 191 K CB -1.189 31.304 32.500 -0.011 0.000 0.738 191 K HN 0.231 nan 8.250 nan 0.000 0.447 192 N N 0.235 118.919 118.700 -0.027 0.000 2.626 192 N HA 0.264 5.016 4.740 0.019 0.000 0.242 192 N C -2.255 173.198 175.510 -0.095 0.000 1.005 192 N CA -2.594 50.436 53.050 -0.033 0.000 0.905 192 N CB 1.950 40.446 38.487 0.015 0.000 1.128 192 N HN 0.047 nan 8.380 nan 0.000 0.512 193 P HA -0.079 nan 4.420 nan 0.000 0.219 193 P C 0.024 176.890 177.300 -0.723 0.000 1.146 193 P CA 1.197 64.011 63.100 -0.475 0.000 0.808 193 P CB -0.002 31.303 31.700 -0.657 0.000 0.779 194 F N -0.234 119.593 119.950 -0.205 0.000 2.850 194 F HA 0.278 4.816 4.527 0.019 0.000 0.306 194 F C 0.963 176.760 175.800 -0.005 0.000 1.162 194 F CA -0.925 56.839 58.000 -0.394 0.000 1.327 194 F CB -0.138 38.580 39.000 -0.471 0.000 0.953 194 F HN -0.142 nan 8.300 nan 0.000 0.507 195 E N 1.853 122.157 120.200 0.174 0.000 2.344 195 E HA 0.303 4.665 4.350 0.019 0.000 0.270 195 E C -0.525 176.244 176.600 0.281 0.000 1.021 195 E CA -0.200 56.318 56.400 0.196 0.000 0.887 195 E CB 0.694 30.457 29.700 0.105 0.000 0.997 195 E HN 0.351 nan 8.360 nan 0.000 0.429 196 I N 4.127 124.828 120.570 0.218 0.000 2.337 196 I HA 0.274 4.456 4.170 0.019 0.000 0.285 196 I C 0.494 176.662 176.117 0.085 0.000 1.041 196 I CA -0.381 61.006 61.300 0.146 0.000 1.199 196 I CB 1.079 39.148 38.000 0.116 0.000 1.370 196 I HN 0.525 nan 8.210 nan 0.000 0.470 197 K N 4.486 124.925 120.400 0.066 0.000 2.382 197 K HA 0.183 4.515 4.320 0.019 0.000 0.275 197 K C 0.240 176.859 176.600 0.031 0.000 1.009 197 K CA -0.498 55.815 56.287 0.044 0.000 0.970 197 K CB 0.400 32.922 32.500 0.037 0.000 0.934 197 K HN 0.628 nan 8.250 nan 0.000 0.479 198 E N 0.559 120.776 120.200 0.028 0.000 2.568 198 E HA 0.249 4.611 4.350 0.019 0.000 0.262 198 E C 1.361 177.972 176.600 0.018 0.000 0.961 198 E CA 2.138 58.552 56.400 0.022 0.000 0.945 198 E CB -0.073 29.640 29.700 0.021 0.000 0.924 198 E HN 1.183 nan 8.360 nan 0.000 0.467 199 G N 3.127 111.935 108.800 0.014 0.000 2.317 199 G HA2 -0.306 3.666 3.960 0.019 0.000 0.227 199 G HA3 -0.306 3.666 3.960 0.019 0.000 0.227 199 G C 0.081 174.983 174.900 0.004 0.000 1.042 199 G CA -0.077 45.030 45.100 0.013 0.000 0.623 199 G HN 0.674 nan 8.290 nan 0.000 0.509 200 L N 1.693 122.914 121.223 -0.004 0.000 2.584 200 L HA 0.576 4.927 4.340 0.019 0.000 0.272 200 L C 0.419 177.262 176.870 -0.046 0.000 1.195 200 L CA 0.035 54.858 54.840 -0.028 0.000 0.920 200 L CB 0.580 42.613 42.059 -0.043 0.000 1.173 200 L HN 0.352 nan 8.230 nan 0.000 0.489 201 L N 6.160 127.356 121.223 -0.044 0.000 2.275 201 L HA 0.482 4.834 4.340 0.019 0.000 0.288 201 L C -0.768 176.053 176.870 -0.081 0.000 1.046 201 L CA 0.025 54.837 54.840 -0.046 0.000 0.805 201 L CB 0.988 43.036 42.059 -0.017 0.000 1.193 201 L HN 0.539 nan 8.230 nan 0.000 0.426 202 L N 5.892 127.056 121.223 -0.097 0.000 2.309 202 L HA 0.502 4.854 4.340 0.019 0.000 0.282 202 L C -0.485 176.352 176.870 -0.055 0.000 1.036 202 L CA -0.542 54.222 54.840 -0.126 0.000 0.806 202 L CB 1.489 43.433 42.059 -0.192 0.000 1.220 202 L HN 0.472 nan 8.230 nan 0.000 0.429 203 I N 2.367 122.919 120.570 -0.030 0.000 2.307 203 I HA 0.286 4.468 4.170 0.019 0.000 0.287 203 I C 0.807 176.924 176.117 -0.001 0.000 1.054 203 I CA 0.004 61.306 61.300 0.003 0.000 1.218 203 I CB 1.091 39.119 38.000 0.047 0.000 1.398 203 I HN 0.847 nan 8.210 nan 0.000 0.475 204 E N 0.000 120.192 120.200 -0.013 0.000 2.725 204 E HA 0.000 4.362 4.350 0.019 0.000 0.291 204 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 204 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440