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 3huj_1_E DATA FIRST_RESID 1 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR XYTATLDADT KQSSLHITAS QLSDSASYIc VVSDRGSTLG DATA SEQUENCE XXRLYFGRGT QLTVWPDIQN PDPAVYQLRD SXXSDKXVcL FTDFDSQTNV DATA SEQUENCE SQSXDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.539 175.510 0.049 0.000 1.280 1 N CA 0.000 53.090 53.050 0.067 0.000 0.885 1 N CB 0.000 38.529 38.487 0.069 0.000 1.341 2 Q N 0.301 120.131 119.800 0.051 0.000 2.408 2 Q HA 0.223 4.563 4.340 0.000 0.000 0.205 2 Q C -0.067 175.942 176.000 0.014 0.000 0.919 2 Q CA 0.545 56.337 55.803 -0.020 0.000 0.932 2 Q CB 1.124 29.759 28.738 -0.173 0.000 1.058 2 Q HN 0.249 nan 8.270 nan 0.000 0.517 3 V N 1.685 121.636 119.914 0.062 0.000 2.407 3 V HA 0.261 4.381 4.120 0.000 0.000 0.291 3 V C -0.560 175.571 176.094 0.062 0.000 1.018 3 V CA -0.533 61.812 62.300 0.075 0.000 0.842 3 V CB 1.868 33.730 31.823 0.065 0.000 0.996 3 V HN 0.079 nan 8.190 nan 0.000 0.426 4 E N 3.498 123.729 120.200 0.050 0.000 2.212 4 E HA 0.629 4.980 4.350 0.000 0.000 0.268 4 E C -1.071 175.561 176.600 0.052 0.000 0.902 4 E CA -0.719 55.708 56.400 0.045 0.000 0.779 4 E CB 2.671 32.389 29.700 0.030 0.000 1.172 4 E HN 0.621 nan 8.360 nan 0.000 0.409 5 Q N 0.902 120.742 119.800 0.067 0.000 2.394 5 Q HA 0.578 4.918 4.340 0.000 0.000 0.273 5 Q C -1.268 174.791 176.000 0.098 0.000 1.089 5 Q CA -0.663 55.200 55.803 0.100 0.000 0.812 5 Q CB 2.585 31.397 28.738 0.123 0.000 1.353 5 Q HN 0.307 nan 8.270 nan 0.000 0.438 6 S N 1.509 117.279 115.700 0.117 0.000 2.540 6 S HA 0.623 5.093 4.470 0.000 0.000 0.275 6 S C -2.591 172.059 174.600 0.084 0.000 1.123 6 S CA -1.278 56.972 58.200 0.084 0.000 0.907 6 S CB 1.439 64.675 63.200 0.059 0.000 1.081 6 S HN 0.377 nan 8.310 nan 0.000 0.476 7 P HA 0.229 nan 4.420 nan 0.000 0.286 7 P C 0.219 177.554 177.300 0.059 0.000 1.293 7 P CA -0.190 62.936 63.100 0.043 0.000 0.770 7 P CB 0.492 32.203 31.700 0.019 0.000 1.206 8 Q N -0.738 119.091 119.800 0.048 0.000 2.123 8 Q HA 0.026 4.366 4.340 0.000 0.000 0.199 8 Q C 0.750 176.783 176.000 0.055 0.000 0.966 8 Q CA 1.336 57.172 55.803 0.055 0.000 0.845 8 Q CB -0.339 28.425 28.738 0.044 0.000 0.907 8 Q HN 0.663 nan 8.270 nan 0.000 0.439 9 S N -0.585 115.136 115.700 0.035 0.000 2.537 9 S HA 0.687 5.157 4.470 0.000 0.000 0.271 9 S C -0.820 173.772 174.600 -0.013 0.000 1.148 9 S CA -1.123 57.090 58.200 0.021 0.000 0.868 9 S CB 1.477 64.689 63.200 0.019 0.000 1.115 9 S HN 0.251 nan 8.310 nan 0.000 0.461 10 L N -0.557 120.641 121.223 -0.042 0.000 2.424 10 L HA 0.847 5.187 4.340 0.000 0.000 0.258 10 L C -1.784 174.986 176.870 -0.166 0.000 0.995 10 L CA -1.299 53.487 54.840 -0.089 0.000 0.821 10 L CB 1.632 43.645 42.059 -0.077 0.000 1.383 10 L HN 0.756 nan 8.230 nan 0.000 0.410 11 I N 3.584 124.009 120.570 -0.241 0.000 2.389 11 I HA 0.546 4.716 4.170 0.000 0.000 0.288 11 I C -0.300 175.611 176.117 -0.343 0.000 0.999 11 I CA -0.518 60.515 61.300 -0.445 0.000 1.129 11 I CB 1.840 39.416 38.000 -0.706 0.000 1.288 11 I HN 0.654 nan 8.210 nan 0.000 0.444 12 I N 3.825 124.209 120.570 -0.309 0.000 3.145 12 I HA 0.610 4.780 4.170 0.000 0.000 0.313 12 I C -1.302 174.751 176.117 -0.106 0.000 1.122 12 I CA -1.085 60.113 61.300 -0.170 0.000 0.987 12 I CB 2.045 39.969 38.000 -0.126 0.000 1.236 12 I HN 0.320 nan 8.210 nan 0.000 0.453 13 L N 2.005 123.214 121.223 -0.024 0.000 2.379 13 L HA 0.389 4.729 4.340 0.000 0.000 0.269 13 L C 0.461 177.335 176.870 0.007 0.000 1.084 13 L CA -0.686 54.176 54.840 0.038 0.000 0.802 13 L CB 1.140 43.234 42.059 0.058 0.000 1.175 13 L HN 0.736 nan 8.230 nan 0.000 0.448 14 E N 0.946 121.160 120.200 0.023 0.000 2.467 14 E HA 0.140 4.490 4.350 0.000 0.000 0.264 14 E C 0.845 177.436 176.600 -0.015 0.000 1.020 14 E CA 0.313 56.713 56.400 -0.001 0.000 0.945 14 E CB 0.371 30.074 29.700 0.005 0.000 0.942 14 E HN 0.800 nan 8.360 nan 0.000 0.449 15 G N 2.068 110.850 108.800 -0.030 0.000 2.241 15 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 15 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 15 G C 0.221 175.097 174.900 -0.040 0.000 0.998 15 G CA 0.494 45.575 45.100 -0.032 0.000 0.621 15 G HN 0.544 nan 8.290 nan 0.000 0.519 16 K N 0.809 121.181 120.400 -0.047 0.000 2.098 16 K HA 0.607 4.927 4.320 0.000 0.000 0.244 16 K C 0.184 176.729 176.600 -0.091 0.000 1.014 16 K CA -0.502 55.753 56.287 -0.054 0.000 0.917 16 K CB 0.327 32.797 32.500 -0.050 0.000 1.072 16 K HN 0.211 nan 8.250 nan 0.000 0.477 17 N N -0.255 118.391 118.700 -0.091 0.000 2.466 17 N HA 0.450 5.190 4.740 0.000 0.000 0.294 17 N C -1.094 174.298 175.510 -0.197 0.000 1.129 17 N CA -0.632 52.312 53.050 -0.177 0.000 0.931 17 N CB 1.069 39.524 38.487 -0.054 0.000 1.193 17 N HN 0.658 nan 8.380 nan 0.000 0.500 18 C N -1.423 117.674 119.300 -0.338 0.000 2.994 18 C HA 0.829 5.289 4.460 0.000 0.000 0.305 18 C C -0.383 174.434 174.990 -0.288 0.000 1.251 18 C CA -0.735 58.136 59.018 -0.245 0.000 1.478 18 C CB 1.131 28.744 27.740 -0.213 0.000 1.922 18 C HN 0.587 nan 8.230 nan 0.000 0.472 19 T N 2.725 117.195 114.554 -0.139 0.000 2.841 19 T HA 0.662 5.012 4.350 0.000 0.000 0.283 19 T C -0.563 174.070 174.700 -0.112 0.000 1.000 19 T CA -0.317 61.726 62.100 -0.095 0.000 0.977 19 T CB 1.094 69.977 68.868 0.025 0.000 0.979 19 T HN 0.670 nan 8.240 nan 0.000 0.446 20 L N 2.960 124.085 121.223 -0.163 0.000 2.334 20 L HA 0.561 4.901 4.340 0.000 0.000 0.276 20 L C 0.006 176.915 176.870 0.065 0.000 1.014 20 L CA -1.133 53.657 54.840 -0.083 0.000 0.815 20 L CB 1.483 43.422 42.059 -0.200 0.000 1.268 20 L HN 0.387 nan 8.230 nan 0.000 0.428 21 Q N 1.642 121.554 119.800 0.186 0.000 2.306 21 Q HA 0.481 4.821 4.340 0.000 0.000 0.265 21 Q C -1.074 175.120 176.000 0.323 0.000 1.022 21 Q CA -0.463 55.475 55.803 0.225 0.000 0.853 21 Q CB 3.022 31.828 28.738 0.114 0.000 1.327 21 Q HN 0.679 nan 8.270 nan 0.000 0.449 22 c N 2.846 121.620 118.600 0.289 0.000 2.481 22 c HA 0.537 5.107 4.570 0.000 0.000 0.324 22 c C -1.253 172.898 174.090 0.103 0.000 1.170 22 c CA -0.394 56.032 56.329 0.163 0.000 1.361 22 c CB 0.624 43.149 42.510 0.024 0.000 1.977 22 c HN 0.804 nan 8.230 nan 0.000 0.459 23 N N 3.771 122.503 118.700 0.055 0.000 2.314 23 N HA 0.576 5.317 4.740 0.000 0.000 0.294 23 N C -1.712 173.805 175.510 0.012 0.000 1.029 23 N CA -0.185 52.842 53.050 -0.039 0.000 0.845 23 N CB 2.149 40.598 38.487 -0.064 0.000 1.321 23 N HN 0.820 nan 8.380 nan 0.000 0.481 24 Y N -1.892 118.343 120.300 -0.108 0.000 2.512 24 Y HA 0.483 5.033 4.550 0.000 0.000 0.348 24 Y C 0.859 176.688 175.900 -0.118 0.000 0.990 24 Y CA -0.973 57.058 58.100 -0.115 0.000 1.033 24 Y CB 1.038 39.424 38.460 -0.123 0.000 1.259 24 Y HN 0.390 nan 8.280 nan 0.000 0.461 25 T N -1.563 112.998 114.554 0.012 0.000 3.054 25 T HA 0.201 4.551 4.350 0.000 0.000 0.255 25 T C 0.100 174.806 174.700 0.010 0.000 1.035 25 T CA -0.145 61.934 62.100 -0.035 0.000 0.941 25 T CB -0.479 68.361 68.868 -0.047 0.000 1.026 25 T HN 0.441 nan 8.240 nan 0.000 0.533 26 V N 2.819 122.774 119.914 0.067 0.000 2.557 26 V HA 0.282 4.402 4.120 0.000 0.000 0.301 26 V C 0.223 176.378 176.094 0.102 0.000 1.026 26 V CA 0.201 62.466 62.300 -0.059 0.000 1.137 26 V CB 0.307 32.028 31.823 -0.169 0.000 0.917 26 V HN 0.544 nan 8.190 nan 0.000 0.484 27 S N 5.681 121.406 115.700 0.042 0.000 2.571 27 S HA 0.617 5.087 4.470 0.000 0.000 0.284 27 S C -2.193 172.453 174.600 0.077 0.000 1.128 27 S CA -0.830 57.426 58.200 0.094 0.000 0.970 27 S CB 2.045 65.286 63.200 0.068 0.000 1.039 27 S HN 0.788 nan 8.310 nan 0.000 0.485 28 P HA 0.436 nan 4.420 nan 0.000 0.277 28 P C -1.148 176.272 177.300 0.200 0.000 1.276 28 P CA -0.476 62.700 63.100 0.127 0.000 0.788 28 P CB 0.412 32.153 31.700 0.068 0.000 1.114 29 F N -0.104 119.901 119.950 0.092 0.000 2.444 29 F HA 0.408 4.935 4.527 0.000 0.000 0.342 29 F C 1.102 176.954 175.800 0.087 0.000 1.121 29 F CA -0.233 57.823 58.000 0.094 0.000 0.997 29 F CB 1.919 41.050 39.000 0.218 0.000 1.130 29 F HN 0.312 nan 8.300 nan 0.000 0.454 30 S N 3.984 119.241 115.700 -0.738 0.000 2.655 30 S HA 0.290 4.761 4.470 0.000 0.000 0.231 30 S C -0.383 173.656 174.600 -0.934 0.000 1.044 30 S CA 0.721 58.561 58.200 -0.599 0.000 0.910 30 S CB -0.339 62.676 63.200 -0.308 0.000 0.833 30 S HN 0.850 nan 8.310 nan 0.000 0.581 31 N N 0.054 118.076 118.700 -1.130 0.000 2.859 31 N HA 0.499 5.239 4.740 0.000 0.000 0.250 31 N C -1.674 173.598 175.510 -0.397 0.000 1.341 31 N CA -0.969 51.653 53.050 -0.713 0.000 0.881 31 N CB 1.287 39.601 38.487 -0.289 0.000 1.516 31 N HN 0.303 nan 8.380 nan 0.000 0.503 32 L N -0.451 120.747 121.223 -0.041 0.000 2.408 32 L HA 0.771 5.112 4.340 0.000 0.000 0.268 32 L C -1.325 175.509 176.870 -0.060 0.000 0.986 32 L CA -0.774 54.056 54.840 -0.016 0.000 0.820 32 L CB 1.699 43.801 42.059 0.071 0.000 1.303 32 L HN 0.777 nan 8.230 nan 0.000 0.411 33 R N 3.228 123.640 120.500 -0.147 0.000 2.778 33 R HA 0.704 5.045 4.340 0.000 0.000 0.277 33 R C -1.688 174.473 176.300 -0.231 0.000 0.977 33 R CA -0.083 55.924 56.100 -0.154 0.000 0.950 33 R CB 1.483 31.694 30.300 -0.148 0.000 1.165 33 R HN 0.678 nan 8.270 nan 0.000 0.474 34 W N 1.538 122.733 121.300 -0.175 0.000 2.587 34 W HA 0.448 5.108 4.660 0.000 0.000 0.324 34 W C -0.826 175.542 176.519 -0.252 0.000 1.040 34 W CA -0.220 57.074 57.345 -0.085 0.000 1.222 34 W CB 1.176 30.619 29.460 -0.029 0.000 1.381 34 W HN 0.401 nan 8.180 nan 0.000 0.483 35 Y N 1.970 122.409 120.300 0.232 0.000 2.446 35 Y HA 0.379 4.929 4.550 0.000 0.000 0.345 35 Y C -0.014 175.905 175.900 0.032 0.000 0.984 35 Y CA -1.434 56.725 58.100 0.099 0.000 1.058 35 Y CB 2.056 40.556 38.460 0.066 0.000 1.220 35 Y HN 0.209 nan 8.280 nan 0.000 0.455 36 K N 3.005 123.419 120.400 0.024 0.000 2.274 36 K HA 0.387 4.708 4.320 0.000 0.000 0.262 36 K C -1.251 175.258 176.600 -0.151 0.000 0.961 36 K CA -0.655 55.457 56.287 -0.291 0.000 0.833 36 K CB 1.172 33.409 32.500 -0.439 0.000 1.102 36 K HN 0.793 nan 8.250 nan 0.000 0.436 37 Q N 4.273 123.959 119.800 -0.190 0.000 2.320 37 Q HA 0.194 4.534 4.340 0.000 0.000 0.268 37 Q C -1.273 174.666 176.000 -0.101 0.000 1.023 37 Q CA -0.806 54.943 55.803 -0.089 0.000 0.744 37 Q CB 1.252 29.968 28.738 -0.036 0.000 1.246 37 Q HN 0.643 nan 8.270 nan 0.000 0.462 38 D N 2.301 122.661 120.400 -0.065 0.000 2.362 38 D HA 0.094 4.734 4.640 0.000 0.000 0.242 38 D C -0.303 175.989 176.300 -0.014 0.000 1.132 38 D CA 0.199 54.178 54.000 -0.035 0.000 0.907 38 D CB 1.032 41.825 40.800 -0.013 0.000 1.195 38 D HN 0.426 nan 8.370 nan 0.000 0.429 39 T N 1.177 115.733 114.554 0.003 0.000 2.750 39 T HA 0.342 4.693 4.350 0.000 0.000 0.277 39 T C 1.408 176.114 174.700 0.010 0.000 0.996 39 T CA 0.760 62.867 62.100 0.012 0.000 1.195 39 T CB 0.084 68.969 68.868 0.028 0.000 0.963 39 T HN 0.647 nan 8.240 nan 0.000 0.516 40 G N 2.940 111.743 108.800 0.004 0.000 2.179 40 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 40 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 40 G C 0.270 175.169 174.900 -0.002 0.000 0.977 40 G CA -0.274 44.828 45.100 0.003 0.000 0.641 40 G HN 0.657 nan 8.290 nan 0.000 0.533 41 R N 0.097 120.594 120.500 -0.005 0.000 2.923 41 R HA 0.731 5.071 4.340 0.000 0.000 0.252 41 R C 0.645 176.938 176.300 -0.011 0.000 1.130 41 R CA -0.248 55.849 56.100 -0.005 0.000 1.043 41 R CB 0.087 30.387 30.300 -0.001 0.000 1.205 41 R HN 0.457 nan 8.270 nan 0.000 0.495 42 G N 1.125 109.921 108.800 -0.006 0.000 2.448 42 G HA2 0.449 4.409 3.960 0.000 0.000 0.285 42 G HA3 0.449 4.409 3.960 0.000 0.000 0.285 42 G C -2.356 172.549 174.900 0.008 0.000 1.176 42 G CA -1.087 44.008 45.100 -0.010 0.000 0.852 42 G HN 0.195 nan 8.290 nan 0.000 0.530 43 P HA 0.188 nan 4.420 nan 0.000 0.266 43 P C -0.440 176.970 177.300 0.183 0.000 1.195 43 P CA -0.171 62.972 63.100 0.071 0.000 0.768 43 P CB 1.010 32.684 31.700 -0.044 0.000 0.838 44 V N 2.309 122.358 119.914 0.226 0.000 2.555 44 V HA 0.283 4.403 4.120 0.000 0.000 0.302 44 V C 0.412 176.606 176.094 0.167 0.000 1.038 44 V CA -0.611 61.801 62.300 0.187 0.000 0.887 44 V CB 1.864 33.726 31.823 0.064 0.000 0.991 44 V HN 0.498 nan 8.190 nan 0.000 0.434 45 S N 3.886 119.606 115.700 0.034 0.000 2.443 45 S HA 0.318 4.788 4.470 0.000 0.000 0.284 45 S C 0.966 175.440 174.600 -0.211 0.000 1.206 45 S CA -0.417 57.563 58.200 -0.366 0.000 1.074 45 S CB -0.020 63.001 63.200 -0.298 0.000 0.963 45 S HN 0.578 nan 8.310 nan 0.000 0.501 46 L N 4.015 125.103 121.223 -0.226 0.000 2.071 46 L HA 0.175 4.515 4.340 0.000 0.000 0.201 46 L C 1.253 178.086 176.870 -0.063 0.000 1.076 46 L CA 0.532 55.296 54.840 -0.127 0.000 0.755 46 L CB -0.645 41.308 42.059 -0.175 0.000 0.915 46 L HN 0.701 nan 8.230 nan 0.000 0.445 47 T N -2.098 112.427 114.554 -0.049 0.000 2.883 47 T HA 0.691 5.041 4.350 0.000 0.000 0.301 47 T C -0.829 173.858 174.700 -0.021 0.000 1.158 47 T CA -0.608 61.495 62.100 0.005 0.000 1.007 47 T CB 2.473 71.394 68.868 0.089 0.000 1.186 47 T HN -0.013 nan 8.240 nan 0.000 0.499 48 I N 2.526 123.092 120.570 -0.007 0.000 2.569 48 I HA 0.620 4.791 4.170 0.000 0.000 0.290 48 I C -0.359 175.775 176.117 0.029 0.000 1.088 48 I CA -1.131 60.164 61.300 -0.010 0.000 1.047 48 I CB 2.129 40.103 38.000 -0.042 0.000 1.237 48 I HN 0.846 nan 8.210 nan 0.000 0.421 49 M N 3.219 122.850 119.600 0.052 0.000 2.520 49 M HA 0.685 5.165 4.480 0.000 0.000 0.283 49 M C -0.874 175.477 176.300 0.085 0.000 1.237 49 M CA -0.520 54.825 55.300 0.075 0.000 0.885 49 M CB 2.397 35.061 32.600 0.107 0.000 1.727 49 M HN 0.541 nan 8.290 nan 0.000 0.468 50 T N -1.899 112.711 114.554 0.093 0.000 2.922 50 T HA 0.480 4.831 4.350 0.000 0.000 0.281 50 T C 0.583 175.446 174.700 0.273 0.000 1.005 50 T CA -0.581 61.588 62.100 0.115 0.000 0.982 50 T CB 1.143 70.049 68.868 0.062 0.000 1.158 50 T HN 0.656 nan 8.240 nan 0.000 0.566 51 F N 1.635 121.708 119.950 0.206 0.000 2.141 51 F HA -0.201 4.327 4.527 0.001 0.000 0.300 51 F C 2.366 178.257 175.800 0.153 0.000 1.079 51 F CA 2.407 60.565 58.000 0.263 0.000 1.264 51 F CB -0.223 38.899 39.000 0.205 0.000 1.011 51 F HN 0.670 nan 8.300 nan 0.000 0.487 52 S N -1.511 114.372 115.700 0.306 0.000 2.597 52 S HA 0.205 4.675 4.470 0.000 0.000 0.224 52 S C 0.018 174.682 174.600 0.107 0.000 0.955 52 S CA -0.493 57.828 58.200 0.201 0.000 0.933 52 S CB -0.357 62.954 63.200 0.185 0.000 0.788 52 S HN 0.395 nan 8.310 nan 0.000 0.488 53 E N 0.896 121.151 120.200 0.093 0.000 2.199 53 E HA 0.372 4.723 4.350 0.000 0.000 0.269 53 E C -0.458 176.169 176.600 0.045 0.000 0.899 53 E CA -0.550 55.889 56.400 0.065 0.000 0.772 53 E CB 1.391 31.135 29.700 0.073 0.000 1.155 53 E HN 0.312 nan 8.360 nan 0.000 0.408 54 N N 0.369 119.087 118.700 0.030 0.000 2.432 54 N HA -0.013 4.727 4.740 0.000 0.000 0.174 54 N C 0.116 175.643 175.510 0.029 0.000 1.037 54 N CA 0.342 53.402 53.050 0.016 0.000 0.892 54 N CB 0.756 39.244 38.487 0.001 0.000 1.049 54 N HN 0.280 nan 8.380 nan 0.000 0.442 55 T N -0.326 114.248 114.554 0.033 0.000 2.932 55 T HA 0.545 4.895 4.350 0.000 0.000 0.318 55 T C -2.133 172.591 174.700 0.040 0.000 1.265 55 T CA -0.702 61.417 62.100 0.033 0.000 1.036 55 T CB 1.482 70.357 68.868 0.011 0.000 1.209 55 T HN -0.098 nan 8.240 nan 0.000 0.484 56 K N 1.580 122.008 120.400 0.046 0.000 2.543 56 K HA 0.716 5.036 4.320 0.000 0.000 0.255 56 K C -1.526 175.102 176.600 0.047 0.000 0.934 56 K CA -0.438 55.877 56.287 0.048 0.000 0.810 56 K CB 2.292 34.829 32.500 0.062 0.000 1.315 56 K HN 0.544 nan 8.250 nan 0.000 0.433 57 S N 2.377 118.103 115.700 0.043 0.000 2.482 57 S HA 0.529 5.000 4.470 0.000 0.000 0.303 57 S C -1.379 173.259 174.600 0.063 0.000 1.091 57 S CA -0.759 57.471 58.200 0.050 0.000 1.057 57 S CB 0.974 64.194 63.200 0.032 0.000 1.031 57 S HN 0.558 nan 8.310 nan 0.000 0.485 58 N N 1.730 120.490 118.700 0.100 0.000 2.648 58 N HA 0.401 5.141 4.740 0.000 0.000 0.261 58 N C 0.587 176.188 175.510 0.152 0.000 1.138 58 N CA 0.670 53.794 53.050 0.124 0.000 0.804 58 N CB 0.718 39.288 38.487 0.138 0.000 1.237 58 N HN 0.842 nan 8.380 nan 0.000 0.532 59 G N 3.317 112.159 108.800 0.070 0.000 2.629 59 G HA2 -0.353 3.607 3.960 0.000 0.000 0.313 59 G HA3 -0.353 3.607 3.960 0.000 0.000 0.313 59 G C 0.194 175.059 174.900 -0.058 0.000 1.217 59 G CA 0.371 45.477 45.100 0.011 0.000 0.994 59 G HN 0.687 nan 8.290 nan 0.000 0.549 63 T N 2.737 117.343 114.554 0.088 0.000 2.815 63 T HA 0.795 5.145 4.350 0.000 0.000 0.289 63 T C -0.385 174.310 174.700 -0.008 0.000 1.000 63 T CA -0.606 61.522 62.100 0.046 0.000 0.958 63 T CB 1.124 70.015 68.868 0.038 0.000 0.944 63 T HN 0.737 nan 8.240 nan 0.000 0.442 64 A N 3.262 126.078 122.820 -0.007 0.000 2.290 64 A HA 0.763 5.083 4.320 0.000 0.000 0.310 64 A C 0.599 178.216 177.584 0.056 0.000 1.202 64 A CA -0.689 51.342 52.037 -0.011 0.000 0.837 64 A CB 0.318 19.367 19.000 0.083 0.000 1.139 64 A HN 0.802 nan 8.150 nan 0.000 0.509 65 T N -0.220 114.373 114.554 0.066 0.000 2.932 65 T HA 0.709 5.060 4.350 0.000 0.000 0.289 65 T C -0.772 173.992 174.700 0.107 0.000 1.039 65 T CA -0.695 61.444 62.100 0.064 0.000 1.024 65 T CB 1.343 70.225 68.868 0.022 0.000 1.090 65 T HN 0.952 nan 8.240 nan 0.000 0.496 66 L N 1.334 122.598 121.223 0.068 0.000 2.464 66 L HA 0.630 4.970 4.340 0.000 0.000 0.266 66 L C -1.763 175.096 176.870 -0.019 0.000 0.965 66 L CA -0.368 54.506 54.840 0.056 0.000 0.833 66 L CB 2.239 44.348 42.059 0.084 0.000 1.296 66 L HN 0.842 nan 8.230 nan 0.000 0.405 67 D N 3.628 123.993 120.400 -0.058 0.000 2.462 67 D HA 0.458 5.098 4.640 0.000 0.000 0.249 67 D C 0.744 176.924 176.300 -0.201 0.000 1.117 67 D CA 0.294 54.224 54.000 -0.116 0.000 0.900 67 D CB 1.958 42.702 40.800 -0.093 0.000 1.039 67 D HN 0.726 nan 8.370 nan 0.000 0.516 68 A N 3.348 125.989 122.820 -0.297 0.000 1.978 68 A HA -0.181 4.139 4.320 0.000 0.000 0.220 68 A C 1.603 178.970 177.584 -0.363 0.000 1.170 68 A CA 1.191 52.947 52.037 -0.469 0.000 0.636 68 A CB -0.046 18.361 19.000 -0.988 0.000 0.810 68 A HN 0.459 nan 8.150 nan 0.000 0.448 69 D N -0.609 119.630 120.400 -0.269 0.000 2.309 69 D HA -0.075 4.565 4.640 0.000 0.000 0.212 69 D C 1.544 177.755 176.300 -0.148 0.000 0.968 69 D CA 1.776 55.685 54.000 -0.152 0.000 0.882 69 D CB -0.166 40.573 40.800 -0.102 0.000 0.918 69 D HN 0.660 nan 8.370 nan 0.000 0.503 70 T N -3.401 111.035 114.554 -0.196 0.000 3.091 70 T HA 0.160 4.510 4.350 0.000 0.000 0.277 70 T C 0.516 175.019 174.700 -0.329 0.000 0.996 70 T CA -0.505 61.474 62.100 -0.203 0.000 0.897 70 T CB 0.319 69.099 68.868 -0.147 0.000 1.109 70 T HN -0.082 nan 8.240 nan 0.000 0.534 71 K N 0.622 120.736 120.400 -0.476 0.000 3.148 71 K HA -0.215 4.105 4.320 0.000 0.000 0.267 71 K C -0.319 175.780 176.600 -0.835 0.000 0.996 71 K CA 0.480 56.152 56.287 -1.026 0.000 0.737 71 K CB -1.297 30.470 32.500 -1.222 0.000 1.308 71 K HN 0.647 nan 8.250 nan 0.000 0.470 72 Q N 0.591 120.180 119.800 -0.352 0.000 2.323 72 Q HA 0.506 4.846 4.340 0.000 0.000 0.271 72 Q C -1.454 174.565 176.000 0.032 0.000 1.048 72 Q CA -0.495 55.234 55.803 -0.124 0.000 0.792 72 Q CB 2.397 31.073 28.738 -0.102 0.000 1.280 72 Q HN 0.184 nan 8.270 nan 0.000 0.441 73 S N 2.174 117.965 115.700 0.151 0.000 2.536 73 S HA 0.834 5.304 4.470 0.000 0.000 0.287 73 S C -1.360 173.448 174.600 0.347 0.000 1.101 73 S CA -0.491 57.870 58.200 0.267 0.000 0.950 73 S CB 1.423 64.847 63.200 0.374 0.000 1.056 73 S HN 0.584 nan 8.310 nan 0.000 0.481 74 S N 3.017 118.869 115.700 0.254 0.000 2.482 74 S HA 0.571 5.041 4.470 0.000 0.000 0.303 74 S C -1.222 173.325 174.600 -0.088 0.000 1.091 74 S CA -0.566 57.710 58.200 0.127 0.000 1.057 74 S CB 1.361 64.590 63.200 0.048 0.000 1.031 74 S HN 0.670 nan 8.310 nan 0.000 0.485 75 L N 4.471 125.405 121.223 -0.483 0.000 2.255 75 L HA 0.365 4.705 4.340 0.000 0.000 0.289 75 L C -0.229 176.424 176.870 -0.362 0.000 1.046 75 L CA -0.045 54.337 54.840 -0.763 0.000 0.816 75 L CB 0.250 41.351 42.059 -1.596 0.000 1.197 75 L HN 0.727 nan 8.230 nan 0.000 0.427 76 H N 6.184 125.094 119.070 -0.266 0.000 2.489 76 H HA 0.405 4.962 4.556 0.000 0.000 0.322 76 H C -0.974 174.264 175.328 -0.151 0.000 1.091 76 H CA -0.476 55.464 56.048 -0.180 0.000 1.291 76 H CB 1.154 30.842 29.762 -0.123 0.000 1.436 76 H HN 0.569 nan 8.280 nan 0.000 0.480 77 I N 4.571 124.755 120.570 -0.644 0.000 2.362 77 I HA 0.077 4.247 4.170 0.000 0.000 0.289 77 I C 0.262 176.039 176.117 -0.567 0.000 0.994 77 I CA -0.508 60.513 61.300 -0.465 0.000 1.158 77 I CB 1.795 39.591 38.000 -0.339 0.000 1.315 77 I HN 0.456 nan 8.210 nan 0.000 0.451 78 T N 5.436 119.806 114.554 -0.306 0.000 2.771 78 T HA 0.462 4.812 4.350 0.000 0.000 0.291 78 T C 0.359 174.961 174.700 -0.164 0.000 0.954 78 T CA -0.017 61.993 62.100 -0.150 0.000 1.045 78 T CB 1.074 69.928 68.868 -0.022 0.000 0.917 78 T HN 0.850 nan 8.240 nan 0.000 0.484 79 A N 3.485 126.234 122.820 -0.119 0.000 2.237 79 A HA -0.077 4.243 4.320 0.000 0.000 0.281 79 A C 0.822 178.341 177.584 -0.108 0.000 1.414 79 A CA 0.271 52.252 52.037 -0.094 0.000 0.733 79 A CB -2.168 16.789 19.000 -0.071 0.000 1.168 79 A HN 1.231 nan 8.150 nan 0.000 0.347 80 S N 0.976 116.610 115.700 -0.109 0.000 2.560 80 S HA 0.481 4.951 4.470 0.000 0.000 0.284 80 S C 0.109 174.679 174.600 -0.051 0.000 1.327 80 S CA 0.343 58.487 58.200 -0.093 0.000 1.055 80 S CB 0.934 64.079 63.200 -0.091 0.000 0.868 80 S HN 1.535 nan 8.310 nan 0.000 0.506 81 Q N 1.596 121.380 119.800 -0.027 0.000 2.528 81 Q HA 0.513 4.853 4.340 0.000 0.000 0.289 81 Q C 0.371 176.389 176.000 0.030 0.000 1.091 81 Q CA -1.163 54.639 55.803 -0.002 0.000 0.797 81 Q CB 0.894 29.627 28.738 -0.008 0.000 1.466 81 Q HN 0.524 nan 8.270 nan 0.000 0.436 82 L N 0.622 121.867 121.223 0.037 0.000 2.187 82 L HA -0.186 4.154 4.340 0.000 0.000 0.213 82 L C 2.331 179.243 176.870 0.070 0.000 1.100 82 L CA 1.836 56.711 54.840 0.058 0.000 0.765 82 L CB -0.608 41.480 42.059 0.049 0.000 0.904 82 L HN 0.861 nan 8.230 nan 0.000 0.437 83 S N -1.764 113.976 115.700 0.066 0.000 2.515 83 S HA -0.110 4.360 4.470 0.000 0.000 0.231 83 S C 1.309 175.981 174.600 0.120 0.000 0.987 83 S CA 0.684 58.932 58.200 0.080 0.000 0.936 83 S CB -0.242 62.999 63.200 0.069 0.000 0.766 83 S HN 0.366 nan 8.310 nan 0.000 0.528 84 D N 1.840 122.326 120.400 0.143 0.000 2.355 84 D HA 0.123 4.763 4.640 0.000 0.000 0.218 84 D C -0.012 176.445 176.300 0.262 0.000 1.004 84 D CA 0.289 54.438 54.000 0.250 0.000 0.880 84 D CB -0.177 40.748 40.800 0.207 0.000 0.911 84 D HN 0.298 nan 8.370 nan 0.000 0.528 85 S N 0.827 116.621 115.700 0.156 0.000 2.611 85 S HA 0.361 4.832 4.470 0.000 0.000 0.317 85 S C 0.264 174.929 174.600 0.109 0.000 1.208 85 S CA -0.164 58.115 58.200 0.132 0.000 1.217 85 S CB 0.089 63.349 63.200 0.100 0.000 1.085 85 S HN 0.318 nan 8.310 nan 0.000 0.529 86 A N 2.860 125.754 122.820 0.124 0.000 2.493 86 A HA 0.783 5.103 4.320 0.000 0.000 0.300 86 A C -0.673 176.894 177.584 -0.028 0.000 1.152 86 A CA -0.728 51.284 52.037 -0.042 0.000 0.643 86 A CB 0.906 19.756 19.000 -0.251 0.000 1.316 86 A HN 0.502 nan 8.150 nan 0.000 0.469 87 S N -0.360 115.263 115.700 -0.129 0.000 2.433 87 S HA 0.672 5.142 4.470 0.000 0.000 0.310 87 S C -1.601 172.936 174.600 -0.104 0.000 1.097 87 S CA -0.219 57.979 58.200 -0.004 0.000 1.103 87 S CB -0.118 63.100 63.200 0.029 0.000 0.992 87 S HN 0.438 nan 8.310 nan 0.000 0.469 88 Y N 4.795 125.186 120.300 0.152 0.000 2.335 88 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 88 Y C 0.285 176.380 175.900 0.325 0.000 0.987 88 Y CA -0.750 57.497 58.100 0.245 0.000 1.140 88 Y CB 0.947 39.548 38.460 0.235 0.000 1.173 88 Y HN 0.493 nan 8.280 nan 0.000 0.486 89 I N 3.250 124.072 120.570 0.420 0.000 2.433 89 I HA 0.302 4.473 4.170 0.000 0.000 0.292 89 I C -0.673 175.470 176.117 0.043 0.000 1.001 89 I CA -0.734 60.716 61.300 0.250 0.000 1.119 89 I CB 1.493 39.631 38.000 0.230 0.000 1.289 89 I HN 0.570 nan 8.210 nan 0.000 0.438 90 c N 7.003 125.450 118.600 -0.255 0.000 2.330 90 c HA 0.722 5.293 4.570 0.000 0.000 0.344 90 c C -0.104 173.778 174.090 -0.345 0.000 1.273 90 c CA -0.243 55.704 56.329 -0.636 0.000 1.879 90 c CB 0.563 42.613 42.510 -0.767 0.000 2.376 90 c HN 0.653 nan 8.230 nan 0.000 0.534 91 V N 7.808 127.501 119.914 -0.368 0.000 2.638 91 V HA 0.751 4.872 4.120 0.000 0.000 0.306 91 V C -0.861 175.072 176.094 -0.269 0.000 1.052 91 V CA -0.218 61.849 62.300 -0.389 0.000 0.885 91 V CB 2.104 33.520 31.823 -0.679 0.000 0.999 91 V HN 0.770 nan 8.190 nan 0.000 0.424 92 V N 5.124 124.930 119.914 -0.181 0.000 2.667 92 V HA 0.711 4.831 4.120 0.000 0.000 0.308 92 V C 0.102 176.188 176.094 -0.013 0.000 1.048 92 V CA -0.237 61.999 62.300 -0.106 0.000 0.928 92 V CB 2.107 33.839 31.823 -0.151 0.000 1.004 92 V HN 0.983 nan 8.190 nan 0.000 0.444 93 S N 1.034 116.683 115.700 -0.085 0.000 2.500 93 S HA 0.432 4.902 4.470 0.000 0.000 0.301 93 S C -0.042 174.521 174.600 -0.062 0.000 1.092 93 S CA -0.616 57.552 58.200 -0.053 0.000 1.030 93 S CB 1.388 64.514 63.200 -0.123 0.000 1.031 93 S HN 0.936 nan 8.310 nan 0.000 0.483 94 D N 2.959 123.401 120.400 0.070 0.000 2.368 94 D HA 0.244 4.885 4.640 0.000 0.000 0.218 94 D C 0.311 176.614 176.300 0.006 0.000 1.112 94 D CA -0.130 53.911 54.000 0.069 0.000 0.834 94 D CB 0.067 40.989 40.800 0.204 0.000 0.953 94 D HN 0.289 nan 8.370 nan 0.000 0.505 95 R N -1.332 119.143 120.500 -0.041 0.000 2.626 95 R HA 0.590 4.930 4.340 0.000 0.000 0.274 95 R C 0.521 176.776 176.300 -0.075 0.000 1.031 95 R CA -0.525 55.547 56.100 -0.047 0.000 0.898 95 R CB 1.828 32.115 30.300 -0.023 0.000 1.222 95 R HN -0.058 nan 8.270 nan 0.000 0.455 96 G N 0.824 109.581 108.800 -0.071 0.000 3.332 96 G HA2 0.165 4.126 3.960 0.000 0.000 0.242 96 G HA3 0.165 4.126 3.960 0.000 0.000 0.242 96 G C -0.277 174.594 174.900 -0.049 0.000 1.276 96 G CA 0.706 45.764 45.100 -0.070 0.000 0.988 96 G HN 0.577 nan 8.290 nan 0.000 0.517 97 S N -2.418 113.257 115.700 -0.042 0.000 2.752 97 S HA 0.415 4.885 4.470 0.000 0.000 0.284 97 S C 1.090 175.674 174.600 -0.028 0.000 1.189 97 S CA 0.406 58.588 58.200 -0.030 0.000 0.835 97 S CB 0.850 64.036 63.200 -0.024 0.000 1.192 97 S HN 0.207 nan 8.310 nan 0.000 0.506 98 T N -0.252 114.289 114.554 -0.021 0.000 3.113 98 T HA 0.089 4.439 4.350 0.000 0.000 0.263 98 T C 1.397 176.086 174.700 -0.019 0.000 1.143 98 T CA 0.467 62.556 62.100 -0.019 0.000 1.090 98 T CB -0.492 68.368 68.868 -0.014 0.000 0.922 98 T HN 0.333 nan 8.240 nan 0.000 0.521 99 L N 1.776 122.988 121.223 -0.018 0.000 2.549 99 L HA 0.340 4.681 4.340 0.000 0.000 0.229 99 L C 1.706 178.565 176.870 -0.017 0.000 1.158 99 L CA -0.117 54.714 54.840 -0.016 0.000 0.842 99 L CB -1.355 40.697 42.059 -0.012 0.000 0.952 99 L HN 0.438 nan 8.230 nan 0.000 0.452 104 L N 4.461 125.500 121.223 -0.306 0.000 2.289 104 L HA 0.509 4.849 4.340 0.000 0.000 0.285 104 L C -0.972 175.701 176.870 -0.328 0.000 1.049 104 L CA -0.708 53.988 54.840 -0.239 0.000 0.804 104 L CB 1.088 43.078 42.059 -0.115 0.000 1.195 104 L HN 0.587 nan 8.230 nan 0.000 0.428 105 Y N 2.534 122.784 120.300 -0.083 0.000 2.334 105 Y HA 0.422 4.972 4.550 0.000 0.000 0.336 105 Y C -0.381 175.458 175.900 -0.101 0.000 0.960 105 Y CA -0.539 57.562 58.100 0.000 0.000 1.164 105 Y CB 1.098 39.560 38.460 0.003 0.000 1.155 105 Y HN 0.273 nan 8.280 nan 0.000 0.478 106 F N 1.655 121.649 119.950 0.072 0.000 2.408 106 F HA 0.583 5.110 4.527 0.000 0.000 0.344 106 F C 1.064 176.881 175.800 0.029 0.000 1.112 106 F CA -0.824 57.185 58.000 0.015 0.000 1.096 106 F CB 1.248 40.230 39.000 -0.031 0.000 1.129 106 F HN 0.613 nan 8.300 nan 0.000 0.486 107 G N 2.496 111.379 108.800 0.138 0.000 2.634 107 G HA2 0.173 4.133 3.960 0.000 0.000 0.255 107 G HA3 0.173 4.133 3.960 0.000 0.000 0.255 107 G C 0.719 175.701 174.900 0.137 0.000 1.205 107 G CA -0.622 44.540 45.100 0.104 0.000 0.884 107 G HN 0.752 nan 8.290 nan 0.000 0.549 108 R N 0.079 120.641 120.500 0.104 0.000 2.276 108 R HA 0.223 4.563 4.340 0.000 0.000 0.203 108 R C 1.270 177.630 176.300 0.100 0.000 1.017 108 R CA 0.690 56.844 56.100 0.091 0.000 1.010 108 R CB -0.189 30.153 30.300 0.070 0.000 0.900 108 R HN 0.964 nan 8.270 nan 0.000 0.469 109 G N 0.399 109.272 108.800 0.123 0.000 2.692 109 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 109 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 109 G C -0.664 174.335 174.900 0.165 0.000 1.243 109 G CA -0.891 44.304 45.100 0.158 0.000 0.782 109 G HN 0.063 nan 8.290 nan 0.000 0.625 110 T N 1.533 116.224 114.554 0.228 0.000 2.770 110 T HA 0.524 4.874 4.350 0.000 0.000 0.283 110 T C 0.238 175.062 174.700 0.207 0.000 0.988 110 T CA -0.252 61.968 62.100 0.201 0.000 0.957 110 T CB 1.637 70.639 68.868 0.223 0.000 0.930 110 T HN 0.717 nan 8.240 nan 0.000 0.443 111 Q N 3.056 122.937 119.800 0.135 0.000 2.337 111 Q HA 0.466 4.806 4.340 0.000 0.000 0.255 111 Q C -1.107 174.951 176.000 0.097 0.000 0.997 111 Q CA -0.498 55.376 55.803 0.118 0.000 0.925 111 Q CB 0.304 29.086 28.738 0.075 0.000 1.212 111 Q HN 0.526 nan 8.270 nan 0.000 0.436 112 L N 3.916 125.230 121.223 0.153 0.000 2.272 112 L HA 0.580 4.920 4.340 0.000 0.000 0.289 112 L C -0.954 175.942 176.870 0.044 0.000 1.032 112 L CA 0.241 55.132 54.840 0.084 0.000 0.810 112 L CB 1.798 43.929 42.059 0.120 0.000 1.205 112 L HN 0.558 nan 8.230 nan 0.000 0.422 113 T N 4.690 119.197 114.554 -0.079 0.000 2.779 113 T HA 0.556 4.906 4.350 0.000 0.000 0.280 113 T C -0.638 173.920 174.700 -0.237 0.000 0.987 113 T CA -0.399 61.616 62.100 -0.141 0.000 0.966 113 T CB 1.401 70.124 68.868 -0.242 0.000 0.933 113 T HN 0.330 nan 8.240 nan 0.000 0.442 114 V N 4.319 124.176 119.914 -0.094 0.000 2.334 114 V HA 0.382 4.502 4.120 0.000 0.000 0.281 114 V C -0.634 175.526 176.094 0.109 0.000 1.016 114 V CA -1.062 61.209 62.300 -0.049 0.000 0.832 114 V CB 0.702 32.533 31.823 0.014 0.000 0.999 114 V HN 0.756 nan 8.190 nan 0.000 0.439 115 W N 5.817 127.115 121.300 -0.003 0.000 2.359 115 W HA 0.485 5.145 4.660 0.001 0.000 0.344 115 W C -2.144 174.351 176.519 -0.041 0.000 1.170 115 W CA -2.903 54.431 57.345 -0.018 0.000 1.296 115 W CB 0.688 30.143 29.460 -0.008 0.000 1.197 115 W HN 0.274 nan 8.180 nan 0.000 0.618 116 P HA -0.039 nan 4.420 nan 0.000 0.275 116 P C -0.243 177.069 177.300 0.019 0.000 1.228 116 P CA -0.059 63.055 63.100 0.023 0.000 0.786 116 P CB 1.127 32.776 31.700 -0.086 0.000 0.927 117 D N 2.843 123.238 120.400 -0.007 0.000 2.374 117 D HA 0.141 4.781 4.640 0.000 0.000 0.240 117 D C -0.219 176.045 176.300 -0.061 0.000 1.229 117 D CA -0.193 53.800 54.000 -0.012 0.000 0.895 117 D CB -0.096 40.700 40.800 -0.007 0.000 1.046 117 D HN 0.089 nan 8.370 nan 0.000 0.498 118 I N 4.749 125.276 120.570 -0.071 0.000 2.269 118 I HA 0.069 4.239 4.170 0.000 0.000 0.293 118 I C 1.367 177.449 176.117 -0.057 0.000 1.106 118 I CA -0.154 61.081 61.300 -0.108 0.000 1.248 118 I CB 0.967 38.877 38.000 -0.150 0.000 1.444 118 I HN 0.322 nan 8.210 nan 0.000 0.497 119 Q N 3.202 122.973 119.800 -0.047 0.000 2.424 119 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 119 Q C -0.122 175.874 176.000 -0.007 0.000 0.933 119 Q CA 0.592 56.384 55.803 -0.018 0.000 0.929 119 Q CB 0.585 29.316 28.738 -0.011 0.000 1.037 119 Q HN 0.542 nan 8.270 nan 0.000 0.511 120 N N 1.359 120.053 118.700 -0.011 0.000 2.790 120 N HA 0.268 5.008 4.740 0.000 0.000 0.256 120 N C -2.632 172.886 175.510 0.013 0.000 1.409 120 N CA -0.959 52.099 53.050 0.013 0.000 0.799 120 N CB 1.538 40.048 38.487 0.040 0.000 1.170 120 N HN 0.009 nan 8.380 nan 0.000 0.507 121 P HA 0.216 nan 4.420 nan 0.000 0.272 121 P C -0.269 177.051 177.300 0.032 0.000 1.223 121 P CA 0.072 63.175 63.100 0.005 0.000 0.784 121 P CB 1.040 32.750 31.700 0.016 0.000 0.923 122 D N 1.097 121.522 120.400 0.043 0.000 2.968 122 D HA 0.155 4.795 4.640 0.000 0.000 0.301 122 D C -2.584 173.767 176.300 0.086 0.000 1.226 122 D CA -1.609 52.428 54.000 0.061 0.000 0.746 122 D CB 0.232 41.075 40.800 0.072 0.000 1.278 122 D HN 0.132 nan 8.370 nan 0.000 0.544 123 P HA 0.339 nan 4.420 nan 0.000 0.266 123 P C -0.836 176.533 177.300 0.115 0.000 1.215 123 P CA -0.034 63.160 63.100 0.157 0.000 0.763 123 P CB 1.049 32.880 31.700 0.217 0.000 0.806 124 A N 3.686 126.539 122.820 0.056 0.000 2.520 124 A HA 0.572 4.892 4.320 0.000 0.000 0.298 124 A C -0.948 176.392 177.584 -0.408 0.000 1.051 124 A CA -0.633 51.245 52.037 -0.264 0.000 0.690 124 A CB 1.598 20.424 19.000 -0.291 0.000 1.281 124 A HN 0.268 nan 8.150 nan 0.000 0.402 125 V N 2.072 121.533 119.914 -0.756 0.000 2.472 125 V HA 0.581 4.701 4.120 0.000 0.000 0.290 125 V C -0.903 174.824 176.094 -0.611 0.000 1.037 125 V CA -0.188 61.804 62.300 -0.513 0.000 0.908 125 V CB 0.861 32.418 31.823 -0.444 0.000 0.985 125 V HN 0.787 nan 8.190 nan 0.000 0.454 126 Y N 1.646 121.970 120.300 0.041 0.000 2.602 126 Y HA 0.583 5.133 4.550 0.000 0.000 0.342 126 Y C 0.058 176.015 175.900 0.095 0.000 1.029 126 Y CA -0.953 57.174 58.100 0.045 0.000 1.080 126 Y CB 1.751 40.248 38.460 0.060 0.000 1.284 126 Y HN 0.496 nan 8.280 nan 0.000 0.485 127 Q N 1.955 121.912 119.800 0.262 0.000 2.322 127 Q HA 0.528 4.868 4.340 0.000 0.000 0.265 127 Q C -1.884 174.212 176.000 0.160 0.000 0.985 127 Q CA -0.652 55.265 55.803 0.190 0.000 0.849 127 Q CB 0.968 29.788 28.738 0.136 0.000 1.274 127 Q HN 0.528 nan 8.270 nan 0.000 0.449 128 L N 4.070 125.386 121.223 0.155 0.000 2.296 128 L HA 0.563 4.903 4.340 0.000 0.000 0.286 128 L C -0.081 176.842 176.870 0.090 0.000 1.023 128 L CA -0.396 54.510 54.840 0.110 0.000 0.812 128 L CB 1.362 43.486 42.059 0.109 0.000 1.223 128 L HN 0.665 nan 8.230 nan 0.000 0.421 129 R N 1.599 122.137 120.500 0.063 0.000 2.536 129 R HA 0.319 4.659 4.340 0.000 0.000 0.279 129 R C 0.086 176.405 176.300 0.032 0.000 1.001 129 R CA -0.594 55.536 56.100 0.050 0.000 1.027 129 R CB 1.611 31.937 30.300 0.043 0.000 1.096 129 R HN 0.626 nan 8.270 nan 0.000 0.502 130 D N 0.531 120.946 120.400 0.025 0.000 2.406 130 D HA 0.157 4.797 4.640 0.000 0.000 0.288 130 D C -0.051 176.253 176.300 0.006 0.000 1.186 130 D CA -0.464 53.541 54.000 0.008 0.000 1.098 130 D CB -0.052 40.748 40.800 0.000 0.000 1.160 130 D HN 0.226 nan 8.370 nan 0.000 0.561 135 D N 0.800 121.218 120.400 0.031 0.000 2.740 135 D HA 0.350 4.990 4.640 0.000 0.000 0.305 135 D C -0.170 176.162 176.300 0.054 0.000 1.583 135 D CA -0.250 53.774 54.000 0.039 0.000 0.790 135 D CB -0.158 40.665 40.800 0.037 0.000 1.187 135 D HN 0.133 nan 8.370 nan 0.000 0.447 139 c N 4.758 123.606 118.600 0.414 0.000 2.346 139 c HA 0.709 5.279 4.570 0.000 0.000 0.326 139 c C -0.225 174.152 174.090 0.479 0.000 1.224 139 c CA -0.626 55.948 56.329 0.408 0.000 1.408 139 c CB 0.850 43.609 42.510 0.416 0.000 2.089 139 c HN 0.762 nan 8.230 nan 0.000 0.456 140 L N 4.560 126.024 121.223 0.401 0.000 2.264 140 L HA 0.562 4.903 4.340 0.000 0.000 0.287 140 L C -0.625 176.456 176.870 0.351 0.000 1.039 140 L CA -0.052 55.020 54.840 0.386 0.000 0.829 140 L CB -0.020 42.230 42.059 0.317 0.000 1.211 140 L HN 0.623 nan 8.230 nan 0.000 0.427 141 F N 5.059 125.061 119.950 0.087 0.000 2.421 141 F HA 0.607 5.134 4.527 0.000 0.000 0.358 141 F C 0.049 175.952 175.800 0.171 0.000 1.115 141 F CA -0.079 57.810 58.000 -0.185 0.000 1.160 141 F CB 0.726 39.138 39.000 -0.981 0.000 1.123 141 F HN 0.571 nan 8.300 nan 0.000 0.508 142 T N 4.027 118.585 114.554 0.006 0.000 2.864 142 T HA 0.375 4.726 4.350 0.000 0.000 0.299 142 T C -0.617 173.971 174.700 -0.187 0.000 1.166 142 T CA -0.245 61.788 62.100 -0.110 0.000 1.007 142 T CB 1.073 69.994 68.868 0.089 0.000 1.219 142 T HN 0.592 nan 8.240 nan 0.000 0.506 143 D N -0.196 119.992 120.400 -0.353 0.000 3.046 143 D HA -0.147 4.493 4.640 0.000 0.000 0.210 143 D C 0.090 176.222 176.300 -0.281 0.000 1.124 143 D CA 1.483 55.341 54.000 -0.237 0.000 0.986 143 D CB -2.126 38.685 40.800 0.017 0.000 1.118 143 D HN 0.520 nan 8.370 nan 0.000 0.416 144 F N 1.351 121.104 119.950 -0.329 0.000 2.403 144 F HA 0.438 4.965 4.527 0.000 0.000 0.320 144 F C 1.192 176.847 175.800 -0.242 0.000 1.176 144 F CA -1.094 56.731 58.000 -0.292 0.000 1.206 144 F CB 0.450 39.178 39.000 -0.453 0.000 1.235 144 F HN -0.181 nan 8.300 nan 0.000 0.565 145 D N -0.018 120.410 120.400 0.046 0.000 2.447 145 D HA 0.100 4.740 4.640 0.000 0.000 0.265 145 D C 0.288 176.572 176.300 -0.026 0.000 1.250 145 D CA -0.567 53.412 54.000 -0.035 0.000 1.046 145 D CB 0.814 41.613 40.800 -0.002 0.000 1.095 145 D HN 0.522 nan 8.370 nan 0.000 0.555 146 S N -0.829 114.822 115.700 -0.083 0.000 2.605 146 S HA -0.026 4.444 4.470 0.000 0.000 0.217 146 S C 1.192 175.722 174.600 -0.117 0.000 0.958 146 S CA -0.164 57.902 58.200 -0.224 0.000 0.919 146 S CB 0.025 63.179 63.200 -0.076 0.000 0.780 146 S HN 0.359 nan 8.310 nan 0.000 0.507 147 Q N 0.886 120.693 119.800 0.010 0.000 2.402 147 Q HA 0.143 4.483 4.340 0.000 0.000 0.206 147 Q C 0.312 176.328 176.000 0.027 0.000 0.919 147 Q CA 0.428 56.269 55.803 0.064 0.000 0.923 147 Q CB -0.582 28.202 28.738 0.076 0.000 1.048 147 Q HN 0.316 nan 8.270 nan 0.000 0.515 148 T N 2.876 117.429 114.554 -0.002 0.000 2.814 148 T HA 0.218 4.569 4.350 0.000 0.000 0.297 148 T C 0.186 174.836 174.700 -0.084 0.000 0.956 148 T CA -0.218 61.857 62.100 -0.040 0.000 1.123 148 T CB 0.401 69.212 68.868 -0.096 0.000 0.902 148 T HN 0.028 nan 8.240 nan 0.000 0.528 149 N N 2.558 121.233 118.700 -0.042 0.000 2.407 149 N HA 0.312 5.052 4.740 0.000 0.000 0.277 149 N C -0.762 174.752 175.510 0.007 0.000 0.995 149 N CA -0.420 52.626 53.050 -0.006 0.000 0.903 149 N CB 2.027 40.548 38.487 0.056 0.000 1.218 149 N HN 0.283 nan 8.380 nan 0.000 0.487 150 V N 1.913 121.843 119.914 0.028 0.000 2.455 150 V HA 0.176 4.297 4.120 0.000 0.000 0.273 150 V C 0.608 176.771 176.094 0.114 0.000 1.045 150 V CA -0.218 62.142 62.300 0.099 0.000 0.976 150 V CB 0.756 32.679 31.823 0.166 0.000 0.993 150 V HN 0.535 nan 8.190 nan 0.000 0.475 151 S N 4.141 119.905 115.700 0.108 0.000 2.541 151 S HA 0.445 4.916 4.470 0.000 0.000 0.283 151 S C -0.285 174.352 174.600 0.061 0.000 1.196 151 S CA -0.582 57.663 58.200 0.074 0.000 1.062 151 S CB 1.415 64.643 63.200 0.048 0.000 1.009 151 S HN 0.788 nan 8.310 nan 0.000 0.502 152 Q N 2.187 122.010 119.800 0.039 0.000 2.368 152 Q HA 0.353 4.693 4.340 0.000 0.000 0.256 152 Q C 0.204 176.187 176.000 -0.028 0.000 0.980 152 Q CA -0.484 55.325 55.803 0.011 0.000 0.887 152 Q CB 0.858 29.614 28.738 0.029 0.000 1.221 152 Q HN 0.847 nan 8.270 nan 0.000 0.458 156 S N -0.204 115.381 115.700 -0.191 0.000 2.353 156 S HA -0.180 4.290 4.470 0.000 0.000 0.222 156 S C 0.837 175.201 174.600 -0.393 0.000 1.035 156 S CA 2.020 60.088 58.200 -0.221 0.000 1.025 156 S CB -0.439 62.679 63.200 -0.136 0.000 0.902 156 S HN 0.488 nan 8.310 nan 0.000 0.440 157 D N 0.506 120.680 120.400 -0.377 0.000 2.340 157 D HA 0.172 4.812 4.640 0.000 0.000 0.220 157 D C -0.240 175.617 176.300 -0.739 0.000 1.039 157 D CA 0.211 53.933 54.000 -0.463 0.000 0.866 157 D CB 0.522 41.172 40.800 -0.250 0.000 0.913 157 D HN 0.225 nan 8.370 nan 0.000 0.523 158 V N 1.279 120.720 119.914 -0.788 0.000 2.459 158 V HA 0.263 4.383 4.120 0.000 0.000 0.295 158 V C -0.802 174.709 176.094 -0.972 0.000 1.029 158 V CA -0.780 61.033 62.300 -0.812 0.000 0.874 158 V CB 1.243 32.796 31.823 -0.451 0.000 0.985 158 V HN -0.047 nan 8.190 nan 0.000 0.438 159 Y N 4.828 124.663 120.300 -0.775 0.000 2.341 159 Y HA 0.725 5.275 4.550 0.000 0.000 0.338 159 Y C 0.023 175.487 175.900 -0.725 0.000 0.965 159 Y CA -0.714 56.854 58.100 -0.887 0.000 1.108 159 Y CB 1.650 39.159 38.460 -1.585 0.000 1.180 159 Y HN 0.420 nan 8.280 nan 0.000 0.458 160 I N 2.940 123.362 120.570 -0.247 0.000 2.533 160 I HA 0.317 4.487 4.170 0.000 0.000 0.290 160 I C 0.003 176.169 176.117 0.082 0.000 1.056 160 I CA -0.893 60.367 61.300 -0.066 0.000 1.057 160 I CB 2.392 40.345 38.000 -0.079 0.000 1.240 160 I HN 0.651 nan 8.210 nan 0.000 0.423 161 T N 0.479 115.164 114.554 0.219 0.000 2.816 161 T HA 0.241 4.591 4.350 0.000 0.000 0.282 161 T C -0.122 174.712 174.700 0.224 0.000 0.993 161 T CA -0.591 61.652 62.100 0.238 0.000 0.994 161 T CB 1.638 70.680 68.868 0.289 0.000 1.025 161 T HN 0.448 nan 8.240 nan 0.000 0.529 162 D N 0.309 120.823 120.400 0.189 0.000 2.354 162 D HA 0.189 4.829 4.640 0.000 0.000 0.247 162 D C 0.209 176.620 176.300 0.185 0.000 1.138 162 D CA -0.530 53.576 54.000 0.177 0.000 0.958 162 D CB 0.923 41.815 40.800 0.153 0.000 1.144 162 D HN 0.760 nan 8.370 nan 0.000 0.458 163 K N -0.166 120.335 120.400 0.168 0.000 2.414 163 K HA 0.233 4.553 4.320 0.000 0.000 0.272 163 K C -0.730 175.914 176.600 0.074 0.000 0.993 163 K CA -0.442 55.933 56.287 0.146 0.000 0.964 163 K CB 0.625 33.194 32.500 0.114 0.000 0.925 163 K HN 0.185 nan 8.250 nan 0.000 0.487 164 C N 2.982 122.295 119.300 0.021 0.000 2.609 164 C HA 0.431 4.891 4.460 0.000 0.000 0.313 164 C C -1.097 173.853 174.990 -0.067 0.000 1.175 164 C CA -0.623 58.401 59.018 0.010 0.000 1.434 164 C CB 1.394 29.162 27.740 0.047 0.000 2.005 164 C HN 0.688 nan 8.230 nan 0.000 0.471 165 V N 7.386 127.274 119.914 -0.044 0.000 2.328 165 V HA 0.432 4.552 4.120 0.000 0.000 0.278 165 V C 0.045 176.112 176.094 -0.044 0.000 1.021 165 V CA -0.490 61.763 62.300 -0.079 0.000 0.838 165 V CB 0.852 32.647 31.823 -0.048 0.000 0.999 165 V HN 0.704 nan 8.190 nan 0.000 0.447 166 L N 1.468 122.656 121.223 -0.058 0.000 2.343 166 L HA 0.801 5.141 4.340 0.000 0.000 0.275 166 L C -0.642 176.211 176.870 -0.029 0.000 1.056 166 L CA -0.273 54.553 54.840 -0.023 0.000 0.804 166 L CB 1.338 43.397 42.059 0.000 0.000 1.203 166 L HN 0.509 nan 8.230 nan 0.000 0.440 167 D N 3.204 123.602 120.400 -0.003 0.000 2.425 167 D HA 0.429 5.069 4.640 0.000 0.000 0.240 167 D C -0.601 175.721 176.300 0.038 0.000 1.080 167 D CA -0.275 53.727 54.000 0.003 0.000 0.836 167 D CB 1.146 41.946 40.800 0.000 0.000 1.125 167 D HN 0.588 nan 8.370 nan 0.000 0.525 168 M N 4.244 123.893 119.600 0.081 0.000 2.435 168 M HA 0.269 4.749 4.480 0.000 0.000 0.344 168 M C 1.562 177.907 176.300 0.075 0.000 1.329 168 M CA -0.337 55.019 55.300 0.093 0.000 1.320 168 M CB 0.965 33.656 32.600 0.153 0.000 1.309 168 M HN 0.267 nan 8.290 nan 0.000 0.451 169 R N 0.669 121.196 120.500 0.044 0.000 2.080 169 R HA -0.165 4.175 4.340 0.000 0.000 0.236 169 R C 2.436 178.755 176.300 0.033 0.000 1.137 169 R CA 2.371 58.490 56.100 0.033 0.000 0.943 169 R CB -0.198 30.115 30.300 0.022 0.000 0.846 169 R HN 0.776 nan 8.270 nan 0.000 0.431 170 S N 0.421 116.137 115.700 0.027 0.000 2.356 170 S HA -0.192 4.278 4.470 0.000 0.000 0.223 170 S C 2.007 176.622 174.600 0.025 0.000 1.032 170 S CA 1.344 59.556 58.200 0.020 0.000 1.005 170 S CB -0.314 62.892 63.200 0.011 0.000 0.867 170 S HN 0.244 nan 8.310 nan 0.000 0.449 171 M N 1.094 120.714 119.600 0.035 0.000 2.460 171 M HA 0.015 4.495 4.480 0.000 0.000 0.263 171 M C 0.472 176.824 176.300 0.086 0.000 1.071 171 M CA 1.077 56.402 55.300 0.042 0.000 1.096 171 M CB -0.706 31.908 32.600 0.023 0.000 1.408 171 M HN 0.368 nan 8.290 nan 0.000 0.463 172 D N 0.409 120.862 120.400 0.088 0.000 2.737 172 D HA -0.243 4.397 4.640 0.000 0.000 0.238 172 D C -1.140 175.247 176.300 0.146 0.000 1.157 172 D CA 0.518 54.568 54.000 0.084 0.000 0.694 172 D CB -0.968 39.863 40.800 0.052 0.000 1.021 172 D HN 0.326 nan 8.370 nan 0.000 0.420 173 F N 0.763 120.699 119.950 -0.023 0.000 2.557 173 F HA 0.602 5.129 4.527 0.000 0.000 0.316 173 F C -0.738 175.038 175.800 -0.039 0.000 1.141 173 F CA -0.889 57.093 58.000 -0.031 0.000 0.922 173 F CB 1.380 40.360 39.000 -0.033 0.000 1.194 173 F HN -0.176 nan 8.300 nan 0.000 0.443 174 K N 3.411 123.387 120.400 -0.707 0.000 2.292 174 K HA 0.674 4.994 4.320 0.000 0.000 0.257 174 K C -1.228 174.892 176.600 -0.801 0.000 0.940 174 K CA -0.608 55.358 56.287 -0.535 0.000 0.811 174 K CB 1.961 34.275 32.500 -0.311 0.000 1.120 174 K HN 0.605 nan 8.250 nan 0.000 0.428 175 S N 1.848 117.258 115.700 -0.483 0.000 2.547 175 S HA 0.504 4.974 4.470 0.000 0.000 0.281 175 S C -0.795 173.579 174.600 -0.376 0.000 1.118 175 S CA -1.159 56.787 58.200 -0.423 0.000 0.947 175 S CB 1.081 64.168 63.200 -0.190 0.000 1.053 175 S HN 0.421 nan 8.310 nan 0.000 0.482 176 N N 1.902 120.257 118.700 -0.575 0.000 2.530 176 N HA 0.585 5.325 4.740 0.000 0.000 0.277 176 N C -0.478 174.579 175.510 -0.754 0.000 1.168 176 N CA -0.140 52.473 53.050 -0.727 0.000 0.979 176 N CB 1.585 39.382 38.487 -1.150 0.000 1.141 176 N HN 0.899 nan 8.380 nan 0.000 0.459 177 S N -0.894 114.566 115.700 -0.400 0.000 2.541 177 S HA 0.861 5.332 4.470 0.000 0.000 0.271 177 S C -1.212 173.454 174.600 0.109 0.000 1.133 177 S CA -1.019 57.102 58.200 -0.131 0.000 0.876 177 S CB 2.029 65.210 63.200 -0.031 0.000 1.105 177 S HN 0.670 nan 8.310 nan 0.000 0.470 178 A N 1.610 124.588 122.820 0.264 0.000 2.427 178 A HA 0.768 5.088 4.320 0.000 0.000 0.298 178 A C -1.132 176.747 177.584 0.492 0.000 1.036 178 A CA -0.747 51.516 52.037 0.378 0.000 0.701 178 A CB 1.494 20.763 19.000 0.448 0.000 1.250 178 A HN 0.967 nan 8.150 nan 0.000 0.412 179 V N 1.176 121.376 119.914 0.476 0.000 2.581 179 V HA 0.832 4.952 4.120 0.000 0.000 0.303 179 V C 0.399 176.818 176.094 0.541 0.000 1.041 179 V CA 0.001 62.607 62.300 0.511 0.000 0.907 179 V CB 1.595 33.657 31.823 0.398 0.000 0.994 179 V HN 1.447 nan 8.190 nan 0.000 0.442 180 A N 4.386 127.516 122.820 0.516 0.000 2.414 180 A HA 0.966 5.286 4.320 0.000 0.000 0.306 180 A C -1.272 176.604 177.584 0.485 0.000 1.054 180 A CA -0.605 51.602 52.037 0.283 0.000 0.724 180 A CB 1.425 20.319 19.000 -0.177 0.000 1.267 180 A HN 1.216 nan 8.150 nan 0.000 0.418 181 W N 0.845 122.184 121.300 0.065 0.000 3.039 181 W HA 0.849 5.509 4.660 0.000 0.000 0.354 181 W C -0.540 175.732 176.519 -0.412 0.000 1.206 181 W CA -0.489 56.826 57.345 -0.050 0.000 1.134 181 W CB 0.960 30.444 29.460 0.040 0.000 1.493 181 W HN 0.988 nan 8.180 nan 0.000 0.591 182 S N -0.976 114.471 115.700 -0.421 0.000 2.625 182 S HA 0.328 4.799 4.470 0.000 0.000 0.271 182 S C -0.565 173.955 174.600 -0.133 0.000 1.161 182 S CA -0.677 57.147 58.200 -0.626 0.000 0.820 182 S CB 1.372 63.723 63.200 -1.414 0.000 1.137 182 S HN 0.617 nan 8.310 nan 0.000 0.470 183 N N 0.355 118.983 118.700 -0.120 0.000 2.353 183 N HA 0.154 4.894 4.740 0.000 0.000 0.185 183 N C -0.547 174.951 175.510 -0.021 0.000 1.098 183 N CA 0.199 53.252 53.050 0.003 0.000 0.872 183 N CB 0.207 38.714 38.487 0.033 0.000 0.970 183 N HN 0.316 nan 8.380 nan 0.000 0.467 184 K N 0.417 120.775 120.400 -0.071 0.000 2.276 184 K HA 0.249 4.569 4.320 0.000 0.000 0.285 184 K C 0.435 177.081 176.600 0.076 0.000 1.062 184 K CA -0.223 56.069 56.287 0.007 0.000 0.918 184 K CB 1.434 33.950 32.500 0.027 0.000 1.055 184 K HN -0.084 nan 8.250 nan 0.000 0.477 185 S N 2.622 118.368 115.700 0.077 0.000 2.382 185 S HA -0.176 4.295 4.470 0.000 0.000 0.228 185 S C 1.293 175.968 174.600 0.125 0.000 1.027 185 S CA 1.892 60.150 58.200 0.095 0.000 0.991 185 S CB -0.220 63.020 63.200 0.066 0.000 0.823 185 S HN 0.816 nan 8.310 nan 0.000 0.469 186 D N 0.856 121.322 120.400 0.112 0.000 2.144 186 D HA -0.135 4.505 4.640 0.000 0.000 0.199 186 D C 0.649 177.033 176.300 0.141 0.000 0.984 186 D CA 0.070 54.130 54.000 0.099 0.000 0.834 186 D CB -0.860 39.978 40.800 0.064 0.000 0.955 186 D HN 0.381 nan 8.370 nan 0.000 0.465 187 F N 1.268 121.222 119.950 0.007 0.000 2.030 187 F HA -0.156 4.372 4.527 0.000 0.000 0.465 187 F C 0.134 175.943 175.800 0.015 0.000 0.818 187 F CA 0.067 58.069 58.000 0.003 0.000 1.028 187 F CB 0.191 39.202 39.000 0.018 0.000 0.800 187 F HN 0.175 nan 8.300 nan 0.000 0.512 188 A N 6.071 128.603 122.820 -0.480 0.000 2.304 188 A HA 0.401 4.722 4.320 0.000 0.000 0.323 188 A C 0.374 177.609 177.584 -0.582 0.000 1.195 188 A CA -0.612 51.186 52.037 -0.399 0.000 0.826 188 A CB 0.932 19.800 19.000 -0.220 0.000 1.184 188 A HN 1.008 nan 8.150 nan 0.000 0.496 189 c N 1.829 120.235 118.600 -0.323 0.000 2.449 189 c HA 0.064 4.634 4.570 0.000 0.000 0.283 189 c C 2.643 176.750 174.090 0.029 0.000 1.453 189 c CA 1.079 57.321 56.329 -0.145 0.000 1.779 189 c CB -1.661 40.878 42.510 0.048 0.000 1.779 189 c HN 0.909 nan 8.230 nan 0.000 0.546 190 A N 1.018 123.782 122.820 -0.094 0.000 2.167 190 A HA -0.043 4.277 4.320 0.000 0.000 0.214 190 A C 1.742 179.175 177.584 -0.251 0.000 1.151 190 A CA 1.228 53.112 52.037 -0.255 0.000 0.735 190 A CB -0.219 18.549 19.000 -0.386 0.000 0.802 190 A HN 0.703 nan 8.150 nan 0.000 0.467 191 N N -0.985 117.588 118.700 -0.211 0.000 2.297 191 N HA 0.130 4.871 4.740 0.000 0.000 0.208 191 N C 1.711 177.126 175.510 -0.160 0.000 1.176 191 N CA 0.833 53.772 53.050 -0.185 0.000 0.882 191 N CB -0.154 38.216 38.487 -0.194 0.000 1.134 191 N HN 0.309 nan 8.380 nan 0.000 0.489 192 A N 1.073 123.743 122.820 -0.251 0.000 1.940 192 A HA -0.146 4.174 4.320 0.000 0.000 0.221 192 A C 0.881 178.221 177.584 -0.408 0.000 1.190 192 A CA 1.417 53.285 52.037 -0.281 0.000 0.647 192 A CB -0.807 17.990 19.000 -0.339 0.000 0.821 192 A HN 0.232 nan 8.150 nan 0.000 0.457 193 F N -0.093 119.817 119.950 -0.066 0.000 2.925 193 F HA 0.247 4.774 4.527 0.000 0.000 0.302 193 F C 1.370 177.099 175.800 -0.118 0.000 1.189 193 F CA -0.475 57.457 58.000 -0.113 0.000 1.346 193 F CB -0.512 38.327 39.000 -0.268 0.000 0.954 193 F HN 0.237 nan 8.300 nan 0.000 0.506 194 N N 1.135 119.833 118.700 -0.004 0.000 2.080 194 N HA -0.221 4.519 4.740 0.000 0.000 0.189 194 N C 1.395 176.894 175.510 -0.019 0.000 1.036 194 N CA 1.487 54.520 53.050 -0.028 0.000 0.846 194 N CB -0.173 38.281 38.487 -0.055 0.000 1.015 194 N HN 0.444 nan 8.380 nan 0.000 0.423 195 N N -0.262 118.424 118.700 -0.022 0.000 2.575 195 N HA 0.016 4.756 4.740 0.000 0.000 0.192 195 N C -0.658 174.856 175.510 0.007 0.000 1.200 195 N CA 0.097 53.138 53.050 -0.015 0.000 0.897 195 N CB 0.419 38.889 38.487 -0.029 0.000 0.990 195 N HN -0.082 nan 8.380 nan 0.000 0.449 196 S N 0.060 115.775 115.700 0.026 0.000 2.593 196 S HA 0.443 4.913 4.470 0.000 0.000 0.297 196 S C 0.000 174.602 174.600 0.004 0.000 1.112 196 S CA -0.868 57.356 58.200 0.039 0.000 1.043 196 S CB 1.264 64.528 63.200 0.106 0.000 1.054 196 S HN 0.139 nan 8.310 nan 0.000 0.516 197 I N 3.440 124.010 120.570 -0.000 0.000 2.294 197 I HA 0.253 4.423 4.170 0.000 0.000 0.295 197 I C -0.126 175.970 176.117 -0.035 0.000 1.098 197 I CA -0.100 61.193 61.300 -0.011 0.000 1.277 197 I CB -0.407 37.597 38.000 0.006 0.000 1.434 197 I HN 0.476 nan 8.210 nan 0.000 0.498 198 I N 4.901 125.437 120.570 -0.058 0.000 2.437 198 I HA 0.646 4.816 4.170 0.000 0.000 0.298 198 I C -2.357 173.751 176.117 -0.016 0.000 0.984 198 I CA -2.387 58.858 61.300 -0.092 0.000 1.214 198 I CB 0.472 38.339 38.000 -0.222 0.000 1.365 198 I HN 0.207 nan 8.210 nan 0.000 0.469 199 P HA 0.108 nan 4.420 nan 0.000 0.268 199 P C 0.117 177.448 177.300 0.052 0.000 1.208 199 P CA -0.178 62.952 63.100 0.050 0.000 0.777 199 P CB 0.609 32.358 31.700 0.082 0.000 0.875 200 E N 0.978 121.209 120.200 0.050 0.000 2.058 200 E HA -0.199 4.152 4.350 0.000 0.000 0.194 200 E C 0.693 177.340 176.600 0.078 0.000 0.997 200 E CA 1.527 57.959 56.400 0.053 0.000 0.801 200 E CB -0.291 29.434 29.700 0.041 0.000 0.746 200 E HN 0.613 nan 8.360 nan 0.000 0.450 201 D N 0.740 121.188 120.400 0.081 0.000 2.538 201 D HA -0.016 4.624 4.640 0.000 0.000 0.234 201 D C -0.437 175.938 176.300 0.125 0.000 1.191 201 D CA -0.062 53.998 54.000 0.099 0.000 0.828 201 D CB -0.453 40.391 40.800 0.073 0.000 0.981 201 D HN -0.218 nan 8.370 nan 0.000 0.490 202 T N 1.386 116.017 114.554 0.127 0.000 2.867 202 T HA 0.047 4.397 4.350 0.000 0.000 0.297 202 T C -0.227 174.504 174.700 0.052 0.000 0.989 202 T CA -0.265 61.870 62.100 0.057 0.000 1.159 202 T CB 0.052 68.906 68.868 -0.024 0.000 0.928 202 T HN 0.155 nan 8.240 nan 0.000 0.538 203 F N 4.699 124.506 119.950 -0.238 0.000 2.410 203 F HA 0.565 5.092 4.527 0.000 0.000 0.348 203 F C -1.127 174.385 175.800 -0.480 0.000 1.106 203 F CA -1.844 56.041 58.000 -0.193 0.000 1.163 203 F CB 0.139 39.067 39.000 -0.120 0.000 1.129 203 F HN 0.410 nan 8.300 nan 0.000 0.516 204 F N 6.308 125.831 119.950 -0.711 0.000 2.539 204 F HA 0.464 4.992 4.527 0.000 0.000 0.328 204 F C -2.226 173.091 175.800 -0.806 0.000 1.148 204 F CA -1.923 55.672 58.000 -0.674 0.000 0.940 204 F CB 1.178 39.988 39.000 -0.316 0.000 1.194 204 F HN 0.342 nan 8.300 nan 0.000 0.438 205 P HA 0.376 nan 4.420 nan 0.000 0.292 205 P C -0.525 176.735 177.300 -0.067 0.000 1.283 205 P CA -0.623 62.313 63.100 -0.274 0.000 0.835 205 P CB 1.625 33.242 31.700 -0.138 0.000 1.017 206 S N 0.000 115.693 115.700 -0.012 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.203 58.200 0.005 0.000 1.107 206 S CB 0.000 63.206 63.200 0.010 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517