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 1and_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQR DATA SEQUENCE LXXGEHNINV LEGNEQFVNA AKIIKHPNFD HKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.124 176.117 0.012 0.000 1.063 16 I CA 0.000 61.302 61.300 0.003 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 17 V N 3.989 123.924 119.914 0.036 0.000 2.439 17 V HA 0.702 4.822 4.120 0.000 0.000 0.282 17 V C 1.173 177.288 176.094 0.035 0.000 1.039 17 V CA 0.458 62.779 62.300 0.035 0.000 0.913 17 V CB 1.271 33.121 31.823 0.046 0.000 0.983 17 V HN 1.147 nan 8.190 nan 0.000 0.460 18 G N 3.429 112.242 108.800 0.022 0.000 2.160 18 G HA2 -0.135 3.825 3.960 0.000 0.000 0.251 18 G HA3 -0.135 3.825 3.960 0.000 0.000 0.251 18 G C 0.435 175.357 174.900 0.037 0.000 1.008 18 G CA 0.195 45.305 45.100 0.017 0.000 0.724 18 G HN 1.311 nan 8.290 nan 0.000 0.514 19 G N -0.847 107.974 108.800 0.034 0.000 2.702 19 G HA2 0.879 4.840 3.960 0.000 0.000 0.254 19 G HA3 0.879 4.840 3.960 0.000 0.000 0.254 19 G C -0.399 174.559 174.900 0.096 0.000 1.380 19 G CA -0.478 44.644 45.100 0.037 0.000 1.042 19 G HN 1.237 nan 8.290 nan 0.000 0.557 20 Y N -2.917 117.374 120.300 -0.014 0.000 2.545 20 Y HA 0.687 5.237 4.550 -0.000 0.000 0.348 20 Y C -0.083 175.805 175.900 -0.019 0.000 1.002 20 Y CA -1.430 56.662 58.100 -0.014 0.000 1.039 20 Y CB 0.715 39.169 38.460 -0.009 0.000 1.271 20 Y HN 0.394 nan 8.280 nan 0.000 0.467 21 T N 2.745 117.353 114.554 0.091 0.000 2.834 21 T HA 0.194 4.544 4.350 0.000 0.000 0.298 21 T C -0.127 174.625 174.700 0.087 0.000 0.966 21 T CA -0.258 61.861 62.100 0.032 0.000 1.141 21 T CB -0.522 68.394 68.868 0.079 0.000 0.905 21 T HN 0.777 nan 8.240 nan 0.000 0.535 22 c N 4.610 123.203 118.600 -0.012 0.000 2.676 22 c HA 0.151 4.721 4.570 0.000 0.000 0.416 22 c C 1.119 175.251 174.090 0.071 0.000 1.299 22 c CA -1.086 55.248 56.329 0.008 0.000 2.048 22 c CB -0.271 42.179 42.510 -0.100 0.000 2.713 22 c HN 0.663 nan 8.230 nan 0.000 0.624 23 Q N 1.681 121.501 119.800 0.035 0.000 2.349 23 Q HA 0.022 4.362 4.340 0.000 0.000 0.287 23 Q C 0.408 176.279 176.000 -0.216 0.000 1.044 23 Q CA 0.489 56.259 55.803 -0.055 0.000 0.918 23 Q CB 0.234 28.957 28.738 -0.026 0.000 1.242 23 Q HN 0.759 nan 8.270 nan 0.000 0.405 24 E N 3.274 123.223 120.200 -0.419 0.000 2.606 24 E HA -0.187 4.163 4.350 0.000 0.000 0.248 24 E C -0.280 176.154 176.600 -0.275 0.000 1.005 24 E CA 0.155 56.161 56.400 -0.657 0.000 0.946 24 E CB 0.079 29.459 29.700 -0.533 0.000 0.928 24 E HN 0.467 nan 8.360 nan 0.000 0.494 25 N N 2.495 121.077 118.700 -0.195 0.000 2.741 25 N HA -0.214 4.526 4.740 0.000 0.000 0.250 25 N C 0.531 175.987 175.510 -0.090 0.000 1.115 25 N CA 1.178 54.178 53.050 -0.084 0.000 0.724 25 N CB -1.650 36.809 38.487 -0.047 0.000 1.090 25 N HN 0.544 nan 8.380 nan 0.000 0.558 26 S N -1.854 113.783 115.700 -0.105 0.000 2.561 26 S HA 0.148 4.618 4.470 0.000 0.000 0.225 26 S C 0.778 175.309 174.600 -0.114 0.000 0.977 26 S CA 0.227 58.381 58.200 -0.077 0.000 0.926 26 S CB 0.538 63.710 63.200 -0.046 0.000 0.769 26 S HN 0.126 nan 8.310 nan 0.000 0.533 27 V N 3.509 123.296 119.914 -0.211 0.000 2.313 27 V HA 0.335 4.455 4.120 0.000 0.000 0.262 27 V C -1.841 173.924 176.094 -0.549 0.000 1.011 27 V CA -1.372 60.656 62.300 -0.453 0.000 0.858 27 V CB 1.194 32.743 31.823 -0.456 0.000 1.104 27 V HN 0.221 nan 8.190 nan 0.000 0.456 28 P HA -0.040 nan 4.420 nan 0.000 0.245 28 P C 0.893 178.145 177.300 -0.080 0.000 1.206 28 P CA 0.624 63.635 63.100 -0.149 0.000 0.781 28 P CB 0.115 31.800 31.700 -0.025 0.000 0.994 29 Y N -1.291 119.037 120.300 0.046 0.000 2.511 29 Y HA 0.355 4.905 4.550 -0.000 0.000 0.279 29 Y C 1.167 177.109 175.900 0.069 0.000 1.157 29 Y CA -0.985 57.148 58.100 0.054 0.000 1.300 29 Y CB -1.237 37.248 38.460 0.042 0.000 1.052 29 Y HN -0.153 nan 8.280 nan 0.000 0.529 30 Q N 2.848 122.552 119.800 -0.161 0.000 2.297 30 Q HA 0.403 4.743 4.340 0.000 0.000 0.267 30 Q C -0.429 175.674 176.000 0.171 0.000 1.006 30 Q CA -0.465 55.341 55.803 0.004 0.000 0.896 30 Q CB 1.155 29.789 28.738 -0.173 0.000 1.186 30 Q HN 0.351 nan 8.270 nan 0.000 0.392 31 V N 0.944 120.990 119.914 0.220 0.000 3.019 31 V HA 0.833 4.953 4.120 0.000 0.000 0.317 31 V C -0.606 175.642 176.094 0.256 0.000 1.094 31 V CA -0.791 61.638 62.300 0.214 0.000 1.000 31 V CB 2.041 33.933 31.823 0.114 0.000 1.060 31 V HN 0.715 nan 8.190 nan 0.000 0.443 32 S N 2.442 118.196 115.700 0.089 0.000 2.449 32 S HA 0.694 5.164 4.470 0.000 0.000 0.310 32 S C -0.710 173.779 174.600 -0.185 0.000 1.096 32 S CA -0.744 57.434 58.200 -0.038 0.000 1.095 32 S CB 0.520 63.510 63.200 -0.349 0.000 1.007 32 S HN 0.767 nan 8.310 nan 0.000 0.474 33 L N 4.822 125.826 121.223 -0.365 0.000 2.275 33 L HA 0.515 4.855 4.340 0.000 0.000 0.288 33 L C 0.293 176.834 176.870 -0.549 0.000 1.046 33 L CA -0.600 53.942 54.840 -0.497 0.000 0.805 33 L CB 1.171 42.759 42.059 -0.784 0.000 1.193 33 L HN 0.729 nan 8.230 nan 0.000 0.426 38 G N 0.688 109.358 108.800 -0.216 0.000 2.199 38 G HA2 -0.177 3.783 3.960 0.000 0.000 0.254 38 G HA3 -0.177 3.783 3.960 0.000 0.000 0.254 38 G C -0.157 174.789 174.900 0.077 0.000 0.982 38 G CA 0.952 46.022 45.100 -0.050 0.000 0.632 38 G HN 2.051 nan 8.290 nan 0.000 0.529 39 Y N -2.283 118.003 120.300 -0.023 0.000 2.677 39 Y HA 0.707 5.258 4.550 0.000 0.000 0.334 39 Y C -0.459 175.480 175.900 0.065 0.000 1.196 39 Y CA -1.446 56.657 58.100 0.006 0.000 1.059 39 Y CB 0.346 38.814 38.460 0.013 0.000 1.315 39 Y HN 0.372 nan 8.280 nan 0.000 0.455 40 H N 2.771 121.876 119.070 0.058 0.000 2.646 40 H HA 0.244 4.800 4.556 0.000 0.000 0.325 40 H C -0.782 174.636 175.328 0.149 0.000 1.075 40 H CA 0.116 56.134 56.048 -0.049 0.000 1.421 40 H CB 1.101 30.779 29.762 -0.141 0.000 1.461 40 H HN 0.883 nan 8.280 nan 0.000 0.525 41 F N 1.925 121.478 119.950 -0.662 0.000 2.880 41 F HA 0.417 4.944 4.527 0.000 0.000 0.346 41 F C -0.518 175.055 175.800 -0.378 0.000 1.054 41 F CA -0.795 57.006 58.000 -0.333 0.000 1.151 41 F CB 0.065 38.952 39.000 -0.189 0.000 1.066 41 F HN 0.350 nan 8.300 nan 0.000 0.566 42 c N 0.274 118.166 118.600 -1.181 0.000 3.321 42 c HA 0.828 5.398 4.570 0.000 0.000 0.329 42 c C 0.536 174.372 174.090 -0.423 0.000 1.394 42 c CA -0.408 55.528 56.329 -0.656 0.000 1.291 42 c CB 1.267 43.369 42.510 -0.679 0.000 1.606 42 c HN 0.699 nan 8.230 nan 0.000 0.463 43 G N -0.478 108.266 108.800 -0.094 0.000 2.932 43 G HA2 0.863 4.823 3.960 0.000 0.000 0.283 43 G HA3 0.863 4.823 3.960 0.000 0.000 0.283 43 G C -0.436 174.475 174.900 0.018 0.000 1.336 43 G CA 0.130 45.275 45.100 0.075 0.000 1.056 43 G HN 1.415 nan 8.290 nan 0.000 0.522 44 G N -1.705 107.146 108.800 0.085 0.000 2.554 44 G HA2 0.577 4.537 3.960 0.000 0.000 0.306 44 G HA3 0.577 4.537 3.960 0.000 0.000 0.306 44 G C -1.364 173.621 174.900 0.141 0.000 1.320 44 G CA -0.212 44.938 45.100 0.083 0.000 0.800 44 G HN 1.043 nan 8.290 nan 0.000 0.481 45 S N -0.926 114.863 115.700 0.147 0.000 2.541 45 S HA 0.578 5.048 4.470 0.000 0.000 0.280 45 S C -1.267 173.434 174.600 0.169 0.000 1.112 45 S CA -0.509 57.813 58.200 0.202 0.000 0.925 45 S CB 1.920 65.223 63.200 0.171 0.000 1.067 45 S HN 0.776 nan 8.310 nan 0.000 0.479 46 L N 3.998 125.339 121.223 0.196 0.000 2.260 46 L HA 0.522 4.862 4.340 0.000 0.000 0.289 46 L C 0.436 177.389 176.870 0.138 0.000 1.057 46 L CA -0.019 54.918 54.840 0.162 0.000 0.811 46 L CB 0.226 42.380 42.059 0.160 0.000 1.184 46 L HN 0.832 nan 8.230 nan 0.000 0.429 47 I N 1.232 121.876 120.570 0.123 0.000 4.057 47 I HA 0.458 4.628 4.170 0.000 0.000 0.334 47 I C -0.205 175.961 176.117 0.082 0.000 1.308 47 I CA -0.223 61.125 61.300 0.079 0.000 1.125 47 I CB -0.038 37.995 38.000 0.056 0.000 1.034 47 I HN 0.694 nan 8.210 nan 0.000 0.401 48 N N -0.166 118.610 118.700 0.126 0.000 3.348 48 N HA 0.040 4.780 4.740 0.000 0.000 0.233 48 N C -0.254 175.343 175.510 0.145 0.000 1.440 48 N CA -0.092 53.031 53.050 0.122 0.000 0.887 48 N CB 0.325 38.883 38.487 0.120 0.000 1.410 48 N HN -0.011 nan 8.380 nan 0.000 0.502 49 D N -1.188 119.283 120.400 0.118 0.000 2.392 49 D HA -0.121 4.519 4.640 0.000 0.000 0.228 49 D C 0.461 176.808 176.300 0.079 0.000 1.003 49 D CA 1.149 55.203 54.000 0.090 0.000 0.917 49 D CB 0.080 40.919 40.800 0.065 0.000 0.890 49 D HN 0.693 nan 8.370 nan 0.000 0.532 50 Q N -1.799 118.075 119.800 0.123 0.000 2.081 50 Q HA 0.200 4.540 4.340 0.000 0.000 0.220 50 Q C -1.164 174.757 176.000 -0.132 0.000 0.775 50 Q CA -0.438 55.357 55.803 -0.014 0.000 0.983 50 Q CB 0.751 29.461 28.738 -0.046 0.000 1.188 50 Q HN 0.143 nan 8.270 nan 0.000 0.458 51 W N -0.094 121.213 121.300 0.012 0.000 2.883 51 W HA 0.582 5.242 4.660 -0.000 0.000 0.335 51 W C -0.919 175.613 176.519 0.022 0.000 1.083 51 W CA -0.609 56.742 57.345 0.009 0.000 1.233 51 W CB 1.564 31.020 29.460 -0.007 0.000 1.412 51 W HN -0.311 nan 8.180 nan 0.000 0.490 52 V N 3.645 123.710 119.914 0.253 0.000 2.628 52 V HA 0.594 4.714 4.120 0.000 0.000 0.306 52 V C -0.780 175.428 176.094 0.191 0.000 1.045 52 V CA -1.160 61.244 62.300 0.174 0.000 0.905 52 V CB 1.782 33.664 31.823 0.098 0.000 0.997 52 V HN 0.335 nan 8.190 nan 0.000 0.436 53 V N 4.009 124.013 119.914 0.151 0.000 2.581 53 V HA 0.896 5.016 4.120 0.000 0.000 0.303 53 V C -0.123 176.030 176.094 0.099 0.000 1.041 53 V CA 0.460 62.843 62.300 0.138 0.000 0.907 53 V CB 1.980 33.877 31.823 0.122 0.000 0.994 53 V HN 1.035 nan 8.190 nan 0.000 0.442 54 S N 4.034 119.782 115.700 0.080 0.000 2.880 54 S HA 0.877 5.347 4.470 0.000 0.000 0.308 54 S C -0.585 174.022 174.600 0.013 0.000 1.195 54 S CA -0.017 58.207 58.200 0.040 0.000 0.866 54 S CB 1.517 64.725 63.200 0.014 0.000 1.254 54 S HN 1.586 nan 8.310 nan 0.000 0.571 55 A N 0.538 123.351 122.820 -0.012 0.000 2.306 55 A HA 0.757 5.077 4.320 0.000 0.000 0.314 55 A C 1.063 178.570 177.584 -0.128 0.000 1.164 55 A CA 0.153 52.160 52.037 -0.050 0.000 0.822 55 A CB 0.551 19.558 19.000 0.011 0.000 1.130 55 A HN 1.328 nan 8.150 nan 0.000 0.496 56 A N 0.129 122.738 122.820 -0.352 0.000 2.067 56 A HA -0.131 4.189 4.320 0.000 0.000 0.219 56 A C 1.696 178.916 177.584 -0.606 0.000 1.158 56 A CA 1.808 53.463 52.037 -0.636 0.000 0.661 56 A CB -0.915 17.259 19.000 -1.378 0.000 0.801 56 A HN 1.033 nan 8.150 nan 0.000 0.452 57 H N -1.682 117.054 119.070 -0.557 0.000 2.521 57 H HA -0.088 4.468 4.556 0.000 0.000 0.286 57 H C 0.912 176.215 175.328 -0.042 0.000 1.034 57 H CA 0.914 56.822 56.048 -0.234 0.000 1.278 57 H CB 0.103 29.820 29.762 -0.075 0.000 1.386 57 H HN 0.523 nan 8.280 nan 0.000 0.567 58 c N 1.020 119.645 118.600 0.040 0.000 2.613 58 c HA 0.032 4.602 4.570 0.000 0.000 0.273 58 c C 0.572 174.774 174.090 0.188 0.000 1.304 58 c CA -0.621 55.786 56.329 0.129 0.000 1.702 58 c CB -2.201 40.334 42.510 0.042 0.000 1.792 58 c HN 0.451 nan 8.230 nan 0.000 0.588 59 Y N 3.150 123.458 120.300 0.013 0.000 2.811 59 Y HA 0.187 4.737 4.550 0.000 0.000 0.334 59 Y C 0.464 176.368 175.900 0.007 0.000 1.247 59 Y CA 1.083 59.192 58.100 0.014 0.000 1.526 59 Y CB 0.126 38.575 38.460 -0.017 0.000 1.284 59 Y HN 0.291 nan 8.280 nan 0.000 0.586 60 K N 2.636 122.549 120.400 -0.812 0.000 2.551 60 K HA 0.179 4.499 4.320 0.000 0.000 0.269 60 K C 0.510 176.617 176.600 -0.821 0.000 0.949 60 K CA -0.104 55.801 56.287 -0.636 0.000 0.849 60 K CB 2.021 34.234 32.500 -0.478 0.000 1.411 60 K HN 0.595 nan 8.250 nan 0.000 0.432 61 S N 0.864 116.294 115.700 -0.451 0.000 2.399 61 S HA -0.070 4.400 4.470 0.000 0.000 0.231 61 S C 0.591 175.072 174.600 -0.198 0.000 1.022 61 S CA 0.650 58.699 58.200 -0.252 0.000 0.983 61 S CB -0.034 63.123 63.200 -0.071 0.000 0.803 61 S HN 0.485 nan 8.310 nan 0.000 0.480 62 R N -0.117 120.262 120.500 -0.202 0.000 2.628 62 R HA 0.746 5.086 4.340 0.000 0.000 0.288 62 R C -1.466 174.740 176.300 -0.156 0.000 0.980 62 R CA -0.397 55.614 56.100 -0.148 0.000 0.891 62 R CB 1.904 32.135 30.300 -0.115 0.000 1.188 62 R HN 0.231 nan 8.270 nan 0.000 0.450 63 I N 1.665 122.167 120.570 -0.112 0.000 2.656 63 I HA 0.251 4.422 4.170 0.000 0.000 0.292 63 I C -0.258 175.814 176.117 -0.075 0.000 1.144 63 I CA -0.652 60.608 61.300 -0.066 0.000 1.038 63 I CB 2.421 40.404 38.000 -0.027 0.000 1.244 63 I HN 0.553 nan 8.210 nan 0.000 0.420 64 Q N 5.370 125.117 119.800 -0.088 0.000 2.547 64 Q HA 0.693 5.033 4.340 0.000 0.000 0.181 64 Q C -1.070 174.857 176.000 -0.122 0.000 1.005 64 Q CA -0.731 55.010 55.803 -0.105 0.000 1.005 64 Q CB 1.698 30.350 28.738 -0.143 0.000 1.574 64 Q HN 0.561 nan 8.270 nan 0.000 0.499 65 R N 0.299 120.761 120.500 -0.064 0.000 3.262 65 R HA 0.282 4.622 4.340 0.000 0.000 0.270 65 R C -1.675 174.683 176.300 0.095 0.000 1.147 65 R CA -0.273 55.837 56.100 0.018 0.000 1.189 65 R CB 0.537 30.703 30.300 -0.223 0.000 1.271 65 R HN 0.422 nan 8.270 nan 0.000 0.447 70 E N -0.095 120.246 120.200 0.235 0.000 2.277 70 E HA 0.493 4.843 4.350 0.000 0.000 0.274 70 E C 0.299 177.177 176.600 0.464 0.000 1.022 70 E CA -0.476 56.099 56.400 0.291 0.000 0.853 70 E CB 2.388 32.192 29.700 0.173 0.000 1.086 70 E HN 0.307 nan 8.360 nan 0.000 0.397 71 H N 2.128 121.371 119.070 0.288 0.000 2.074 71 H HA 0.149 4.705 4.556 0.000 0.000 0.198 71 H C -0.116 175.425 175.328 0.356 0.000 0.938 71 H CA 0.239 56.458 56.048 0.284 0.000 1.125 71 H CB 0.256 30.096 29.762 0.130 0.000 1.195 71 H HN 0.445 nan 8.280 nan 0.000 0.430 72 N N 0.649 119.421 118.700 0.120 0.000 2.406 72 N HA 0.096 4.836 4.740 0.000 0.000 0.251 72 N C 0.555 176.065 175.510 0.001 0.000 1.069 72 N CA -0.112 52.950 53.050 0.019 0.000 0.947 72 N CB 0.425 38.926 38.487 0.022 0.000 1.111 72 N HN 0.275 nan 8.380 nan 0.000 0.497 73 I N 3.390 123.885 120.570 -0.127 0.000 2.614 73 I HA -0.107 4.063 4.170 0.000 0.000 0.258 73 I C 0.948 176.963 176.117 -0.170 0.000 1.189 73 I CA 0.947 62.037 61.300 -0.349 0.000 1.462 73 I CB -0.153 37.386 38.000 -0.770 0.000 1.092 73 I HN 0.668 nan 8.210 nan 0.000 0.442 74 N N -0.824 117.827 118.700 -0.081 0.000 2.205 74 N HA 0.175 4.915 4.740 0.000 0.000 0.201 74 N C -0.464 175.047 175.510 0.002 0.000 1.128 74 N CA 0.202 53.230 53.050 -0.036 0.000 0.867 74 N CB 1.478 39.948 38.487 -0.028 0.000 0.996 74 N HN 0.041 nan 8.380 nan 0.000 0.503 75 V N 1.658 121.583 119.914 0.018 0.000 2.709 75 V HA 0.366 4.486 4.120 0.000 0.000 0.308 75 V C -0.161 175.964 176.094 0.051 0.000 1.062 75 V CA -0.781 61.539 62.300 0.033 0.000 0.901 75 V CB 2.867 34.710 31.823 0.033 0.000 1.003 75 V HN -0.005 nan 8.190 nan 0.000 0.425 76 L N 4.118 125.369 121.223 0.047 0.000 2.315 76 L HA 0.354 4.694 4.340 0.000 0.000 0.283 76 L C 0.997 177.881 176.870 0.024 0.000 1.089 76 L CA 0.211 55.072 54.840 0.035 0.000 0.833 76 L CB 0.589 42.653 42.059 0.008 0.000 1.170 76 L HN 0.746 nan 8.230 nan 0.000 0.442 77 E N 2.125 122.345 120.200 0.033 0.000 2.476 77 E HA 0.141 4.491 4.350 0.000 0.000 0.199 77 E C 1.291 177.898 176.600 0.013 0.000 1.021 77 E CA 0.467 56.889 56.400 0.036 0.000 0.907 77 E CB 0.586 30.329 29.700 0.071 0.000 0.974 77 E HN 0.990 nan 8.360 nan 0.000 0.489 78 G N 1.388 110.180 108.800 -0.013 0.000 2.168 78 G HA2 -0.192 3.768 3.960 0.000 0.000 0.197 78 G HA3 -0.192 3.768 3.960 0.000 0.000 0.197 78 G C 0.467 175.347 174.900 -0.034 0.000 0.997 78 G CA 0.024 45.106 45.100 -0.031 0.000 0.658 78 G HN 0.222 nan 8.290 nan 0.000 0.513 79 N N 0.167 118.853 118.700 -0.023 0.000 2.143 79 N HA 0.137 4.877 4.740 0.000 0.000 0.222 79 N C -0.005 175.490 175.510 -0.025 0.000 1.264 79 N CA -0.036 53.005 53.050 -0.016 0.000 0.897 79 N CB 0.884 39.378 38.487 0.012 0.000 1.092 79 N HN 0.465 nan 8.380 nan 0.000 0.516 80 E N 1.561 121.722 120.200 -0.066 0.000 2.415 80 E HA 0.098 4.448 4.350 0.000 0.000 0.262 80 E C -0.179 176.314 176.600 -0.180 0.000 1.038 80 E CA 0.665 57.005 56.400 -0.099 0.000 0.921 80 E CB 0.638 30.181 29.700 -0.263 0.000 0.950 80 E HN 0.085 nan 8.360 nan 0.000 0.438 81 Q N 1.879 121.649 119.800 -0.051 0.000 2.290 81 Q HA 0.346 4.686 4.340 0.000 0.000 0.269 81 Q C -1.256 174.844 176.000 0.167 0.000 1.016 81 Q CA -0.613 55.166 55.803 -0.039 0.000 0.754 81 Q CB 1.103 29.849 28.738 0.013 0.000 1.247 81 Q HN 0.358 nan 8.270 nan 0.000 0.451 82 F N 1.758 121.693 119.950 -0.024 0.000 2.415 82 F HA 0.572 5.099 4.527 0.000 0.000 0.348 82 F C 0.078 175.858 175.800 -0.034 0.000 1.119 82 F CA -1.288 56.691 58.000 -0.034 0.000 1.069 82 F CB 1.341 40.318 39.000 -0.039 0.000 1.124 82 F HN 0.131 nan 8.300 nan 0.000 0.472 83 V N 3.105 123.097 119.914 0.130 0.000 2.760 83 V HA 0.346 4.467 4.120 0.000 0.000 0.309 83 V C -0.393 175.701 176.094 0.001 0.000 1.077 83 V CA -1.360 60.967 62.300 0.046 0.000 0.910 83 V CB 2.215 34.050 31.823 0.020 0.000 1.008 83 V HN 0.664 nan 8.190 nan 0.000 0.424 84 N N 1.498 120.187 118.700 -0.018 0.000 2.513 84 N HA 0.601 5.341 4.740 0.000 0.000 0.274 84 N C -0.045 175.426 175.510 -0.065 0.000 1.189 84 N CA -0.281 52.743 53.050 -0.044 0.000 0.975 84 N CB 1.044 39.506 38.487 -0.042 0.000 1.157 84 N HN 0.936 nan 8.380 nan 0.000 0.465 85 A N 0.668 123.443 122.820 -0.075 0.000 2.362 85 A HA 0.517 4.838 4.320 0.000 0.000 0.276 85 A C 0.749 178.275 177.584 -0.096 0.000 1.153 85 A CA -0.377 51.603 52.037 -0.095 0.000 0.813 85 A CB 0.392 19.341 19.000 -0.084 0.000 1.081 85 A HN 0.833 nan 8.150 nan 0.000 0.507 86 A N 3.088 125.833 122.820 -0.125 0.000 1.887 86 A HA 0.244 4.564 4.320 0.000 0.000 0.210 86 A C 1.016 178.543 177.584 -0.096 0.000 1.221 86 A CA 0.873 52.844 52.037 -0.110 0.000 0.635 86 A CB 0.086 19.005 19.000 -0.135 0.000 0.881 86 A HN 0.682 nan 8.150 nan 0.000 0.456 87 K N -0.198 120.123 120.400 -0.131 0.000 2.316 87 K HA 0.684 5.004 4.320 0.000 0.000 0.251 87 K C -1.720 174.868 176.600 -0.020 0.000 0.934 87 K CA -0.310 55.944 56.287 -0.055 0.000 0.802 87 K CB 2.124 34.599 32.500 -0.042 0.000 1.171 87 K HN 0.241 nan 8.250 nan 0.000 0.426 88 I N 4.137 124.751 120.570 0.073 0.000 2.439 88 I HA 0.365 4.535 4.170 0.000 0.000 0.283 88 I C -0.600 175.658 176.117 0.234 0.000 1.023 88 I CA -0.555 60.824 61.300 0.131 0.000 1.100 88 I CB 1.285 39.335 38.000 0.084 0.000 1.238 88 I HN 0.393 nan 8.210 nan 0.000 0.445 89 I N 6.633 127.351 120.570 0.247 0.000 2.464 89 I HA 0.308 4.478 4.170 0.000 0.000 0.277 89 I C -0.037 176.265 176.117 0.308 0.000 1.040 89 I CA -0.645 60.814 61.300 0.265 0.000 1.153 89 I CB 0.917 39.078 38.000 0.269 0.000 1.274 89 I HN 0.475 nan 8.210 nan 0.000 0.469 90 K N 3.830 124.358 120.400 0.213 0.000 2.258 90 K HA 0.171 4.491 4.320 0.000 0.000 0.264 90 K C 0.391 177.119 176.600 0.214 0.000 1.007 90 K CA -0.563 55.806 56.287 0.138 0.000 0.941 90 K CB 0.551 33.032 32.500 -0.031 0.000 0.966 90 K HN 0.449 nan 8.250 nan 0.000 0.480 91 H N 4.458 123.505 119.070 -0.039 0.000 3.034 91 H HA -0.025 4.531 4.556 0.000 0.000 0.324 91 H C -1.507 173.806 175.328 -0.026 0.000 1.015 91 H CA -1.087 54.806 56.048 -0.259 0.000 1.429 91 H CB 1.005 30.375 29.762 -0.654 0.000 1.429 91 H HN 0.470 nan 8.280 nan 0.000 0.585 92 P HA -0.221 nan 4.420 nan 0.000 0.218 92 P C 0.028 177.330 177.300 0.003 0.000 1.154 92 P CA 1.796 64.832 63.100 -0.106 0.000 0.872 92 P CB 0.209 31.816 31.700 -0.154 0.000 0.790 93 N N -1.528 117.233 118.700 0.102 0.000 2.295 93 N HA 0.112 4.852 4.740 0.000 0.000 0.221 93 N C 0.012 175.650 175.510 0.214 0.000 1.129 93 N CA -0.533 52.630 53.050 0.189 0.000 0.836 93 N CB -0.505 38.103 38.487 0.201 0.000 1.040 93 N HN 0.090 nan 8.380 nan 0.000 0.494 94 F N 2.121 122.120 119.950 0.082 0.000 2.578 94 F HA 0.091 4.618 4.527 0.000 0.000 0.376 94 F C 0.186 175.973 175.800 -0.021 0.000 1.085 94 F CA -0.771 57.224 58.000 -0.010 0.000 1.260 94 F CB 0.419 39.401 39.000 -0.031 0.000 1.095 94 F HN 0.019 nan 8.300 nan 0.000 0.573 95 D N 4.184 124.128 120.400 -0.759 0.000 2.425 95 D HA 0.144 4.784 4.640 0.000 0.000 0.240 95 D C 0.502 176.189 176.300 -1.021 0.000 1.080 95 D CA -0.302 53.303 54.000 -0.658 0.000 0.836 95 D CB 0.617 41.217 40.800 -0.333 0.000 1.125 95 D HN 0.736 nan 8.370 nan 0.000 0.525 96 H N 2.643 121.138 119.070 -0.958 0.000 2.495 96 H HA -0.055 4.501 4.556 0.000 0.000 0.287 96 H C 1.634 176.689 175.328 -0.454 0.000 1.033 96 H CA 0.987 56.606 56.048 -0.715 0.000 1.307 96 H CB 0.663 30.264 29.762 -0.269 0.000 1.401 96 H HN 0.231 nan 8.280 nan 0.000 0.555 97 K N 0.336 120.592 120.400 -0.239 0.000 2.062 97 K HA -0.073 4.247 4.320 0.000 0.000 0.205 97 K C 2.006 178.441 176.600 -0.276 0.000 1.051 97 K CA 1.887 58.042 56.287 -0.220 0.000 0.941 97 K CB -0.239 32.151 32.500 -0.185 0.000 0.719 97 K HN 0.297 nan 8.250 nan 0.000 0.440 98 T N -1.596 112.776 114.554 -0.304 0.000 3.060 98 T HA 0.200 4.550 4.350 0.000 0.000 0.249 98 T C 0.760 175.214 174.700 -0.410 0.000 1.079 98 T CA 0.147 62.046 62.100 -0.336 0.000 1.013 98 T CB -0.384 68.351 68.868 -0.222 0.000 0.975 98 T HN 0.246 nan 8.240 nan 0.000 0.518 99 L N 0.733 121.713 121.223 -0.405 0.000 3.839 99 L HA -0.186 4.154 4.340 0.000 0.000 0.416 99 L C 0.106 176.930 176.870 -0.076 0.000 1.195 99 L CA 0.130 54.808 54.840 -0.270 0.000 0.946 99 L CB -2.219 39.654 42.059 -0.311 0.000 1.891 99 L HN 0.444 nan 8.230 nan 0.000 0.963 100 N N 1.294 119.909 118.700 -0.140 0.000 2.514 100 N HA 0.262 5.002 4.740 0.000 0.000 0.277 100 N C 0.542 176.060 175.510 0.013 0.000 1.126 100 N CA 0.497 53.529 53.050 -0.030 0.000 0.978 100 N CB 0.486 38.938 38.487 -0.058 0.000 1.106 100 N HN 0.264 nan 8.380 nan 0.000 0.461 101 N N 0.583 119.308 118.700 0.042 0.000 2.756 101 N HA -0.208 4.532 4.740 0.000 0.000 0.248 101 N C -1.649 173.866 175.510 0.010 0.000 1.062 101 N CA 0.443 53.447 53.050 -0.076 0.000 0.696 101 N CB -0.943 37.434 38.487 -0.183 0.000 0.946 101 N HN 0.595 nan 8.380 nan 0.000 0.548 102 D N 1.307 121.741 120.400 0.058 0.000 2.508 102 D HA 0.408 5.048 4.640 0.000 0.000 0.224 102 D C -0.392 175.794 176.300 -0.190 0.000 1.171 102 D CA 0.213 54.234 54.000 0.035 0.000 1.006 102 D CB 0.050 40.941 40.800 0.151 0.000 1.073 102 D HN 0.463 nan 8.370 nan 0.000 0.513 103 I N 2.258 122.649 120.570 -0.298 0.000 2.787 103 I HA 0.396 4.566 4.170 0.000 0.000 0.294 103 I C -1.972 174.081 176.117 -0.107 0.000 1.365 103 I CA -0.806 60.344 61.300 -0.250 0.000 1.029 103 I CB 1.716 39.410 38.000 -0.508 0.000 1.313 103 I HN 0.187 nan 8.210 nan 0.000 0.431 104 M N 7.644 127.280 119.600 0.060 0.000 2.421 104 M HA 0.550 5.030 4.480 0.000 0.000 0.287 104 M C -2.285 174.172 176.300 0.263 0.000 1.183 104 M CA -0.591 54.821 55.300 0.187 0.000 0.916 104 M CB 2.266 34.915 32.600 0.082 0.000 1.701 104 M HN 0.561 nan 8.290 nan 0.000 0.470 105 L N 4.780 126.204 121.223 0.335 0.000 2.325 105 L HA 0.649 4.989 4.340 0.000 0.000 0.278 105 L C -1.066 175.984 176.870 0.300 0.000 1.023 105 L CA -0.710 54.322 54.840 0.320 0.000 0.811 105 L CB 2.050 44.282 42.059 0.289 0.000 1.249 105 L HN 0.685 nan 8.230 nan 0.000 0.431 106 I N 3.182 123.902 120.570 0.251 0.000 2.436 106 I HA 0.328 4.498 4.170 0.000 0.000 0.289 106 I C -0.413 175.602 176.117 -0.169 0.000 1.010 106 I CA -0.636 60.697 61.300 0.055 0.000 1.098 106 I CB 2.039 40.054 38.000 0.025 0.000 1.266 106 I HN 0.492 nan 8.210 nan 0.000 0.434 107 K N 7.207 127.293 120.400 -0.523 0.000 2.185 107 K HA 0.589 4.909 4.320 0.000 0.000 0.269 107 K C -1.004 175.294 176.600 -0.504 0.000 0.987 107 K CA -0.561 55.105 56.287 -1.034 0.000 0.865 107 K CB 1.149 32.814 32.500 -1.392 0.000 1.090 107 K HN 0.556 nan 8.250 nan 0.000 0.450 108 L N 2.850 123.823 121.223 -0.416 0.000 2.418 108 L HA 0.138 4.478 4.340 0.000 0.000 0.265 108 L C 1.478 178.231 176.870 -0.195 0.000 1.143 108 L CA -0.408 54.298 54.840 -0.222 0.000 0.809 108 L CB 1.537 43.509 42.059 -0.144 0.000 1.124 108 L HN 0.808 nan 8.230 nan 0.000 0.456 109 S N 0.127 115.752 115.700 -0.125 0.000 2.419 109 S HA -0.082 4.388 4.470 0.000 0.000 0.235 109 S C 0.394 174.948 174.600 -0.076 0.000 1.019 109 S CA 0.873 59.017 58.200 -0.093 0.000 0.982 109 S CB -0.032 63.131 63.200 -0.062 0.000 0.789 109 S HN 0.705 nan 8.310 nan 0.000 0.490 110 S N 0.626 116.285 115.700 -0.068 0.000 2.541 110 S HA 0.427 4.897 4.470 0.000 0.000 0.271 110 S C -2.962 171.611 174.600 -0.044 0.000 1.133 110 S CA -1.300 56.873 58.200 -0.045 0.000 0.876 110 S CB 2.062 65.246 63.200 -0.027 0.000 1.105 110 S HN 0.037 nan 8.310 nan 0.000 0.470 111 P HA 0.101 nan 4.420 nan 0.000 0.266 111 P C -0.133 177.168 177.300 0.002 0.000 1.193 111 P CA -0.171 62.925 63.100 -0.007 0.000 0.770 111 P CB 0.217 31.923 31.700 0.010 0.000 0.836 112 V N -0.012 119.910 119.914 0.014 0.000 2.997 112 V HA 0.480 4.600 4.120 0.000 0.000 0.311 112 V C 0.400 176.507 176.094 0.022 0.000 1.066 112 V CA -0.975 61.337 62.300 0.019 0.000 1.039 112 V CB 0.733 32.576 31.823 0.032 0.000 1.081 112 V HN 0.566 nan 8.190 nan 0.000 0.467 113 K N 2.598 123.009 120.400 0.017 0.000 2.253 113 K HA 0.637 4.957 4.320 0.000 0.000 0.277 113 K C -0.916 175.698 176.600 0.023 0.000 1.053 113 K CA -0.581 55.715 56.287 0.017 0.000 0.892 113 K CB 1.140 33.644 32.500 0.007 0.000 1.102 113 K HN 0.669 nan 8.250 nan 0.000 0.469 114 L N 3.806 125.046 121.223 0.028 0.000 2.371 114 L HA 0.271 4.611 4.340 0.000 0.000 0.272 114 L C 0.017 176.904 176.870 0.027 0.000 1.124 114 L CA -0.207 54.653 54.840 0.034 0.000 0.816 114 L CB 0.388 42.471 42.059 0.040 0.000 1.129 114 L HN 1.024 nan 8.230 nan 0.000 0.448 115 N N 1.195 119.911 118.700 0.028 0.000 3.575 115 N HA 0.340 5.080 4.740 0.000 0.000 0.343 115 N C 0.147 175.671 175.510 0.023 0.000 1.574 115 N CA -0.168 52.895 53.050 0.021 0.000 0.832 115 N CB 0.505 39.000 38.487 0.014 0.000 2.151 115 N HN 0.294 nan 8.380 nan 0.000 0.552 116 A N -0.548 122.281 122.820 0.016 0.000 1.902 116 A HA -0.073 4.247 4.320 0.000 0.000 0.217 116 A C 1.531 179.123 177.584 0.014 0.000 1.181 116 A CA 1.214 53.260 52.037 0.014 0.000 0.623 116 A CB -0.626 18.378 19.000 0.007 0.000 0.818 116 A HN 0.525 nan 8.150 nan 0.000 0.443 117 R N -0.893 119.614 120.500 0.012 0.000 2.310 117 R HA 0.224 4.564 4.340 0.000 0.000 0.202 117 R C -0.628 175.686 176.300 0.023 0.000 0.933 117 R CA 0.313 56.419 56.100 0.010 0.000 1.054 117 R CB -0.357 29.950 30.300 0.011 0.000 0.985 117 R HN 0.291 nan 8.270 nan 0.000 0.489 118 V N 0.843 120.778 119.914 0.034 0.000 2.509 118 V HA 0.663 4.783 4.120 0.000 0.000 0.289 118 V C -0.564 175.569 176.094 0.063 0.000 1.026 118 V CA -0.867 61.464 62.300 0.051 0.000 0.872 118 V CB 1.530 33.382 31.823 0.050 0.000 1.017 118 V HN 0.286 nan 8.190 nan 0.000 0.436 119 A N 3.135 126.009 122.820 0.089 0.000 2.594 119 A HA 0.891 5.211 4.320 0.000 0.000 0.291 119 A C -0.353 177.329 177.584 0.163 0.000 1.105 119 A CA -0.598 51.505 52.037 0.109 0.000 0.694 119 A CB 1.909 20.972 19.000 0.106 0.000 1.291 119 A HN 0.498 nan 8.150 nan 0.000 0.410 120 T N 0.284 114.919 114.554 0.134 0.000 2.904 120 T HA 0.478 4.828 4.350 0.000 0.000 0.290 120 T C -0.438 174.315 174.700 0.089 0.000 1.018 120 T CA 0.040 62.211 62.100 0.118 0.000 1.075 120 T CB 1.081 69.996 68.868 0.077 0.000 0.986 120 T HN 1.086 nan 8.240 nan 0.000 0.523 121 V N 2.086 121.994 119.914 -0.010 0.000 2.628 121 V HA 0.777 4.897 4.120 0.000 0.000 0.306 121 V C -0.075 175.953 176.094 -0.110 0.000 1.045 121 V CA -0.873 61.314 62.300 -0.188 0.000 0.905 121 V CB 1.420 32.876 31.823 -0.612 0.000 0.997 121 V HN 1.092 nan 8.190 nan 0.000 0.436 122 A N 6.380 129.140 122.820 -0.100 0.000 2.407 122 A HA 0.633 4.953 4.320 0.000 0.000 0.248 122 A C -0.183 177.363 177.584 -0.062 0.000 1.082 122 A CA -0.334 51.667 52.037 -0.059 0.000 0.785 122 A CB 0.167 19.140 19.000 -0.046 0.000 1.020 122 A HN 0.893 nan 8.150 nan 0.000 0.489 123 L N 2.728 123.930 121.223 -0.035 0.000 2.439 123 L HA 0.336 4.676 4.340 0.000 0.000 0.261 123 L C -1.711 175.150 176.870 -0.016 0.000 1.153 123 L CA -1.765 53.064 54.840 -0.019 0.000 0.808 123 L CB 0.753 42.809 42.059 -0.005 0.000 1.126 123 L HN 0.541 nan 8.230 nan 0.000 0.460 124 P HA 0.112 nan 4.420 nan 0.000 0.276 124 P C -0.738 176.561 177.300 -0.001 0.000 1.230 124 P CA -0.260 62.837 63.100 -0.005 0.000 0.776 124 P CB 1.239 32.941 31.700 0.004 0.000 0.888 128 c N 2.340 120.938 118.600 -0.004 0.000 2.585 128 c HA 0.784 5.354 4.570 0.000 0.000 0.406 128 c C 1.415 175.500 174.090 -0.009 0.000 1.312 128 c CA 0.241 56.568 56.329 -0.003 0.000 1.924 128 c CB -0.575 41.934 42.510 -0.003 0.000 2.578 128 c HN 1.037 nan 8.230 nan 0.000 0.580 129 A N 6.348 129.160 122.820 -0.014 0.000 2.351 129 A HA 0.665 4.985 4.320 0.000 0.000 0.257 129 A C -1.512 176.060 177.584 -0.021 0.000 1.087 129 A CA -0.657 51.367 52.037 -0.021 0.000 0.798 129 A CB -0.103 18.878 19.000 -0.031 0.000 1.033 129 A HN 0.793 nan 8.150 nan 0.000 0.488 133 G N 0.566 109.340 108.800 -0.044 0.000 2.253 133 G HA2 -0.043 3.917 3.960 0.000 0.000 0.209 133 G HA3 -0.043 3.917 3.960 0.000 0.000 0.209 133 G C 0.441 175.318 174.900 -0.038 0.000 0.997 133 G CA 0.398 45.476 45.100 -0.036 0.000 0.640 133 G HN 1.645 nan 8.290 nan 0.000 0.496 134 T N 1.905 116.432 114.554 -0.044 0.000 2.853 134 T HA 0.465 4.815 4.350 0.000 0.000 0.298 134 T C 0.286 174.954 174.700 -0.054 0.000 0.978 134 T CA 0.426 62.501 62.100 -0.043 0.000 1.152 134 T CB 1.517 70.358 68.868 -0.045 0.000 0.914 134 T HN 0.347 nan 8.240 nan 0.000 0.539 135 Q N 1.598 121.377 119.800 -0.035 0.000 2.288 135 Q HA 0.422 4.762 4.340 0.000 0.000 0.254 135 Q C -0.802 175.177 176.000 -0.034 0.000 0.932 135 Q CA -0.042 55.742 55.803 -0.032 0.000 0.902 135 Q CB 0.524 29.263 28.738 0.003 0.000 1.203 135 Q HN 0.793 nan 8.270 nan 0.000 0.415 136 c N 2.299 120.869 118.600 -0.051 0.000 2.719 136 c HA 0.702 5.272 4.570 0.000 0.000 0.327 136 c C -1.064 173.013 174.090 -0.022 0.000 1.238 136 c CA -0.961 55.334 56.329 -0.055 0.000 1.727 136 c CB 1.254 43.693 42.510 -0.119 0.000 2.256 136 c HN 0.785 nan 8.230 nan 0.000 0.489 137 L N 2.328 123.548 121.223 -0.005 0.000 2.322 137 L HA 0.744 5.085 4.340 0.000 0.000 0.281 137 L C -0.819 176.049 176.870 -0.003 0.000 1.014 137 L CA -0.098 54.755 54.840 0.022 0.000 0.815 137 L CB 0.643 42.740 42.059 0.064 0.000 1.247 137 L HN 0.586 nan 8.230 nan 0.000 0.421 138 I N 3.900 124.456 120.570 -0.022 0.000 2.474 138 I HA 0.645 4.815 4.170 0.000 0.000 0.294 138 I C -0.371 175.711 176.117 -0.060 0.000 1.005 138 I CA -0.407 60.880 61.300 -0.022 0.000 1.113 138 I CB 2.024 40.019 38.000 -0.008 0.000 1.289 138 I HN 0.734 nan 8.210 nan 0.000 0.436 139 S N 3.051 118.713 115.700 -0.063 0.000 2.588 139 S HA 1.008 5.478 4.470 0.000 0.000 0.275 139 S C -0.504 173.992 174.600 -0.174 0.000 1.130 139 S CA -0.813 57.281 58.200 -0.176 0.000 0.855 139 S CB 2.523 65.580 63.200 -0.238 0.000 1.116 139 S HN 1.117 nan 8.310 nan 0.000 0.472 140 G N -0.392 108.226 108.800 -0.304 0.000 2.328 140 G HA2 0.419 4.379 3.960 0.000 0.000 0.295 140 G HA3 0.419 4.379 3.960 0.000 0.000 0.295 140 G C -1.532 173.179 174.900 -0.315 0.000 1.413 140 G CA -0.813 44.151 45.100 -0.227 0.000 0.817 140 G HN 0.643 nan 8.290 nan 0.000 0.546 141 W N 1.281 122.495 121.300 -0.142 0.000 3.015 141 W HA 0.402 5.062 4.660 -0.000 0.000 0.429 141 W C 1.007 177.420 176.519 -0.177 0.000 0.976 141 W CA -0.227 56.950 57.345 -0.281 0.000 2.086 141 W CB 0.938 30.018 29.460 -0.633 0.000 1.125 141 W HN 0.807 nan 8.180 nan 0.000 0.721 142 G N 1.236 110.114 108.800 0.130 0.000 2.653 142 G HA2 -0.066 3.894 3.960 0.000 0.000 0.265 142 G HA3 -0.066 3.894 3.960 0.000 0.000 0.265 142 G C 0.025 174.977 174.900 0.087 0.000 1.237 142 G CA -0.399 44.788 45.100 0.145 0.000 0.946 142 G HN 0.002 nan 8.290 nan 0.000 0.522 143 N N -0.934 117.818 118.700 0.086 0.000 2.412 143 N HA 0.005 4.745 4.740 0.000 0.000 0.254 143 N C 1.441 176.976 175.510 0.042 0.000 1.232 143 N CA 0.797 53.883 53.050 0.061 0.000 0.880 143 N CB 0.898 39.420 38.487 0.058 0.000 1.076 143 N HN 0.458 nan 8.380 nan 0.000 0.458 144 T N 0.453 115.025 114.554 0.031 0.000 3.069 144 T HA 0.276 4.626 4.350 0.000 0.000 0.252 144 T C 0.616 175.329 174.700 0.022 0.000 1.053 144 T CA -0.136 61.977 62.100 0.021 0.000 0.964 144 T CB -0.293 68.582 68.868 0.012 0.000 1.005 144 T HN 0.275 nan 8.240 nan 0.000 0.532 145 L N 1.650 122.888 121.223 0.024 0.000 2.334 145 L HA 0.485 4.825 4.340 0.000 0.000 0.273 145 L C 1.257 178.141 176.870 0.023 0.000 1.013 145 L CA -0.951 53.901 54.840 0.021 0.000 0.816 145 L CB 1.999 44.069 42.059 0.018 0.000 1.278 145 L HN 0.111 nan 8.230 nan 0.000 0.431 146 S N -0.836 114.878 115.700 0.023 0.000 2.607 146 S HA 0.021 4.491 4.470 0.000 0.000 0.224 146 S C 0.574 175.183 174.600 0.015 0.000 0.969 146 S CA -0.105 58.109 58.200 0.023 0.000 0.927 146 S CB 0.034 63.252 63.200 0.029 0.000 0.772 146 S HN 0.538 nan 8.310 nan 0.000 0.533 147 S N -0.326 115.382 115.700 0.013 0.000 2.603 147 S HA 0.596 5.066 4.470 0.000 0.000 0.274 147 S C -0.096 174.510 174.600 0.010 0.000 1.168 147 S CA 0.202 58.408 58.200 0.010 0.000 0.963 147 S CB 0.730 63.938 63.200 0.013 0.000 1.078 147 S HN 1.508 nan 8.310 nan 0.000 0.477 148 G N 1.591 110.396 108.800 0.009 0.000 2.728 148 G HA2 0.103 4.063 3.960 0.000 0.000 0.294 148 G HA3 0.103 4.063 3.960 0.000 0.000 0.294 148 G C -0.610 174.298 174.900 0.013 0.000 1.342 148 G CA -0.169 44.937 45.100 0.010 0.000 0.866 148 G HN 2.036 nan 8.290 nan 0.000 0.534 149 V N -2.033 117.889 119.914 0.014 0.000 2.735 149 V HA 0.924 5.044 4.120 0.000 0.000 0.310 149 V C -0.432 175.674 176.094 0.020 0.000 1.061 149 V CA -0.386 61.926 62.300 0.021 0.000 0.913 149 V CB 2.010 33.846 31.823 0.023 0.000 1.005 149 V HN 1.922 nan 8.190 nan 0.000 0.428 150 N N 2.260 120.975 118.700 0.025 0.000 2.500 150 N HA 0.389 5.129 4.740 0.000 0.000 0.291 150 N C -1.063 174.466 175.510 0.031 0.000 1.092 150 N CA -0.364 52.700 53.050 0.023 0.000 0.890 150 N CB 2.302 40.800 38.487 0.018 0.000 1.466 150 N HN 0.891 nan 8.380 nan 0.000 0.507 151 E N 3.483 123.703 120.200 0.034 0.000 2.200 151 E HA 0.342 4.692 4.350 0.000 0.000 0.283 151 E C -2.091 174.530 176.600 0.035 0.000 1.015 151 E CA -1.676 54.751 56.400 0.046 0.000 0.819 151 E CB 1.280 31.013 29.700 0.055 0.000 1.081 151 E HN 0.502 nan 8.360 nan 0.000 0.397 152 P HA 0.189 nan 4.420 nan 0.000 0.282 152 P C -0.429 176.910 177.300 0.065 0.000 1.259 152 P CA -0.411 62.712 63.100 0.039 0.000 0.826 152 P CB 1.423 33.138 31.700 0.024 0.000 1.064 153 D N 0.022 120.447 120.400 0.042 0.000 2.201 153 D HA 0.075 4.715 4.640 0.000 0.000 0.209 153 D C 0.732 177.096 176.300 0.107 0.000 0.961 153 D CA 1.043 55.065 54.000 0.037 0.000 0.861 153 D CB 0.047 40.845 40.800 -0.003 0.000 0.997 153 D HN 0.287 nan 8.370 nan 0.000 0.486 154 L N 1.552 122.781 121.223 0.010 0.000 2.334 154 L HA 0.253 4.593 4.340 0.000 0.000 0.277 154 L C 0.024 176.779 176.870 -0.191 0.000 1.075 154 L CA -1.088 53.655 54.840 -0.160 0.000 0.804 154 L CB 1.400 43.285 42.059 -0.289 0.000 1.174 154 L HN -0.072 nan 8.230 nan 0.000 0.438 155 L N 3.281 124.280 121.223 -0.373 0.000 2.525 155 L HA 0.035 4.375 4.340 0.000 0.000 0.278 155 L C -0.083 176.525 176.870 -0.437 0.000 1.218 155 L CA 0.816 55.183 54.840 -0.789 0.000 0.878 155 L CB 0.125 41.703 42.059 -0.801 0.000 1.127 155 L HN 0.519 nan 8.230 nan 0.000 0.492 156 Q N 4.058 123.572 119.800 -0.476 0.000 2.301 156 Q HA 0.504 4.844 4.340 0.000 0.000 0.267 156 Q C -1.106 174.653 176.000 -0.401 0.000 1.035 156 Q CA -0.391 55.205 55.803 -0.345 0.000 0.856 156 Q CB 2.036 30.631 28.738 -0.239 0.000 1.337 156 Q HN 0.750 nan 8.270 nan 0.000 0.450 157 c N 1.482 119.765 118.600 -0.528 0.000 2.898 157 c HA 0.785 5.355 4.570 0.000 0.000 0.304 157 c C -1.159 172.549 174.090 -0.637 0.000 1.237 157 c CA -0.590 55.350 56.329 -0.649 0.000 1.529 157 c CB 1.898 43.817 42.510 -0.984 0.000 2.021 157 c HN 0.778 nan 8.230 nan 0.000 0.474 158 L N 2.841 123.897 121.223 -0.277 0.000 2.526 158 L HA 0.530 4.870 4.340 0.000 0.000 0.263 158 L C -1.559 175.380 176.870 0.116 0.000 0.943 158 L CA 0.151 54.989 54.840 -0.003 0.000 0.859 158 L CB 1.798 43.885 42.059 0.047 0.000 1.313 158 L HN 0.624 nan 8.230 nan 0.000 0.406 159 D N 4.799 125.352 120.400 0.255 0.000 2.274 159 D HA 0.709 5.349 4.640 0.000 0.000 0.239 159 D C -0.639 175.796 176.300 0.224 0.000 1.104 159 D CA 0.091 54.215 54.000 0.207 0.000 0.840 159 D CB 2.008 42.941 40.800 0.221 0.000 1.100 159 D HN 0.733 nan 8.370 nan 0.000 0.477 160 A N 3.664 126.522 122.820 0.063 0.000 2.549 160 A HA 0.679 4.999 4.320 0.000 0.000 0.297 160 A C -2.900 174.555 177.584 -0.215 0.000 1.061 160 A CA -1.290 50.672 52.037 -0.125 0.000 0.690 160 A CB 2.583 21.477 19.000 -0.176 0.000 1.287 160 A HN 0.255 nan 8.150 nan 0.000 0.402 161 P HA 0.509 nan 4.420 nan 0.000 0.287 161 P C -0.818 176.346 177.300 -0.226 0.000 1.270 161 P CA -0.531 62.438 63.100 -0.219 0.000 0.844 161 P CB 1.178 32.776 31.700 -0.171 0.000 1.068 162 L N 2.114 123.243 121.223 -0.157 0.000 2.410 162 L HA 0.147 4.487 4.340 0.000 0.000 0.273 162 L C 0.452 177.261 176.870 -0.102 0.000 1.152 162 L CA 0.196 54.958 54.840 -0.130 0.000 0.855 162 L CB -0.305 41.697 42.059 -0.095 0.000 1.129 162 L HN 0.240 nan 8.230 nan 0.000 0.463 163 L N 5.943 127.115 121.223 -0.085 0.000 2.399 163 L HA 0.416 4.756 4.340 0.000 0.000 0.266 163 L C -1.945 174.906 176.870 -0.030 0.000 1.114 163 L CA -2.025 52.779 54.840 -0.059 0.000 0.804 163 L CB 0.753 42.784 42.059 -0.046 0.000 1.146 163 L HN 0.446 nan 8.230 nan 0.000 0.451 164 P HA -0.001 nan 4.420 nan 0.000 0.264 164 P C -0.034 177.266 177.300 0.001 0.000 1.193 164 P CA -0.060 63.034 63.100 -0.009 0.000 0.763 164 P CB 0.691 32.387 31.700 -0.008 0.000 0.810 165 Q N 4.077 123.882 119.800 0.007 0.000 2.112 165 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 165 Q C 1.996 178.010 176.000 0.023 0.000 0.987 165 Q CA 2.487 58.302 55.803 0.020 0.000 0.858 165 Q CB -0.995 27.755 28.738 0.020 0.000 0.905 165 Q HN 0.566 nan 8.270 nan 0.000 0.420 166 A N 0.240 123.068 122.820 0.015 0.000 1.972 166 A HA -0.185 4.135 4.320 0.000 0.000 0.219 166 A C 1.653 179.243 177.584 0.010 0.000 1.169 166 A CA 1.733 53.778 52.037 0.014 0.000 0.635 166 A CB -0.524 18.481 19.000 0.007 0.000 0.810 166 A HN 0.403 nan 8.150 nan 0.000 0.446 167 D N -0.859 119.544 120.400 0.004 0.000 2.178 167 D HA -0.103 4.537 4.640 0.000 0.000 0.202 167 D C 1.906 178.206 176.300 0.001 0.000 0.974 167 D CA 1.070 55.067 54.000 -0.005 0.000 0.841 167 D CB -0.594 40.201 40.800 -0.009 0.000 0.953 167 D HN 0.453 nan 8.370 nan 0.000 0.478 168 c N 1.159 119.777 118.600 0.030 0.000 2.462 168 c HA -0.108 4.462 4.570 0.000 0.000 0.278 168 c C 2.556 176.712 174.090 0.110 0.000 1.253 168 c CA 0.819 57.196 56.329 0.080 0.000 1.713 168 c CB -0.779 41.779 42.510 0.081 0.000 2.049 168 c HN 0.326 nan 8.230 nan 0.000 0.477 169 E N 0.397 120.647 120.200 0.083 0.000 2.085 169 E HA -0.195 4.155 4.350 0.000 0.000 0.194 169 E C 2.326 178.954 176.600 0.047 0.000 0.994 169 E CA 1.432 57.882 56.400 0.084 0.000 0.801 169 E CB -0.285 29.450 29.700 0.058 0.000 0.743 169 E HN 0.740 nan 8.360 nan 0.000 0.453 170 A N 0.845 123.670 122.820 0.007 0.000 1.933 170 A HA -0.167 4.153 4.320 0.000 0.000 0.218 170 A C 2.320 179.855 177.584 -0.081 0.000 1.175 170 A CA 1.619 53.640 52.037 -0.025 0.000 0.628 170 A CB -0.317 18.665 19.000 -0.030 0.000 0.814 170 A HN 0.116 nan 8.150 nan 0.000 0.444 171 S N -1.810 113.802 115.700 -0.148 0.000 2.406 171 S HA -0.004 4.466 4.470 0.000 0.000 0.228 171 S C -0.113 174.157 174.600 -0.551 0.000 1.020 171 S CA 0.744 58.709 58.200 -0.392 0.000 0.965 171 S CB -0.254 62.608 63.200 -0.563 0.000 0.798 171 S HN 0.591 nan 8.310 nan 0.000 0.488 172 Y N 1.053 121.385 120.300 0.053 0.000 2.748 172 Y HA 0.405 4.955 4.550 0.000 0.000 0.359 172 Y C -2.952 173.003 175.900 0.091 0.000 1.030 172 Y CA -3.255 54.909 58.100 0.107 0.000 1.169 172 Y CB 0.088 38.675 38.460 0.212 0.000 1.127 172 Y HN 0.013 nan 8.280 nan 0.000 0.644 173 P HA 0.107 nan 4.420 nan 0.000 0.262 173 P C 0.973 178.335 177.300 0.103 0.000 1.199 173 P CA 1.222 64.377 63.100 0.092 0.000 0.763 173 P CB 0.695 32.420 31.700 0.041 0.000 0.790 174 G N 3.236 112.091 108.800 0.091 0.000 2.155 174 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 174 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 174 G C 0.774 175.725 174.900 0.086 0.000 0.983 174 G CA 0.330 45.473 45.100 0.071 0.000 0.676 174 G HN 0.557 nan 8.290 nan 0.000 0.528 175 K N -0.801 119.690 120.400 0.152 0.000 2.380 175 K HA 0.329 4.649 4.320 0.000 0.000 0.198 175 K C 0.561 177.288 176.600 0.213 0.000 1.070 175 K CA -0.258 56.120 56.287 0.152 0.000 1.040 175 K CB 0.893 33.519 32.500 0.210 0.000 0.903 175 K HN 0.304 nan 8.250 nan 0.000 0.549 176 I N 3.377 124.076 120.570 0.214 0.000 2.312 176 I HA 0.057 4.227 4.170 0.000 0.000 0.291 176 I C 0.934 177.125 176.117 0.124 0.000 1.031 176 I CA 0.021 61.439 61.300 0.197 0.000 1.293 176 I CB 0.382 38.486 38.000 0.173 0.000 1.403 176 I HN 0.117 nan 8.210 nan 0.000 0.484 177 T N 0.923 115.546 114.554 0.115 0.000 2.849 177 T HA 0.201 4.551 4.350 0.000 0.000 0.276 177 T C 0.778 175.516 174.700 0.063 0.000 0.971 177 T CA -0.554 61.589 62.100 0.071 0.000 0.949 177 T CB 1.302 70.204 68.868 0.057 0.000 1.093 177 T HN 0.497 nan 8.240 nan 0.000 0.545 178 D N -0.578 119.845 120.400 0.037 0.000 2.378 178 D HA -0.017 4.623 4.640 0.000 0.000 0.227 178 D C 0.867 177.187 176.300 0.032 0.000 1.012 178 D CA 0.389 54.404 54.000 0.026 0.000 0.905 178 D CB -0.312 40.489 40.800 0.001 0.000 0.895 178 D HN 0.406 nan 8.370 nan 0.000 0.532 179 N N -0.150 118.586 118.700 0.059 0.000 2.276 179 N HA 0.141 4.881 4.740 0.000 0.000 0.212 179 N C -0.411 175.187 175.510 0.146 0.000 1.127 179 N CA 0.174 53.290 53.050 0.111 0.000 0.834 179 N CB 0.417 38.999 38.487 0.157 0.000 1.014 179 N HN 0.327 nan 8.380 nan 0.000 0.491 180 M N -0.039 119.629 119.600 0.113 0.000 2.572 180 M HA 0.450 4.930 4.480 0.000 0.000 0.299 180 M C -1.105 175.243 176.300 0.080 0.000 1.205 180 M CA -0.843 54.521 55.300 0.107 0.000 0.876 180 M CB 3.496 36.169 32.600 0.122 0.000 1.728 180 M HN -0.331 nan 8.290 nan 0.000 0.458 181 V N 1.015 120.977 119.914 0.080 0.000 2.932 181 V HA 0.520 4.640 4.120 0.000 0.000 0.307 181 V C -1.463 174.693 176.094 0.104 0.000 1.147 181 V CA -0.510 61.833 62.300 0.071 0.000 0.951 181 V CB 2.192 34.050 31.823 0.058 0.000 1.031 181 V HN 1.064 nan 8.190 nan 0.000 0.426 182 c N 4.968 123.611 118.600 0.072 0.000 2.401 182 c HA 0.779 5.350 4.570 0.000 0.000 0.365 182 c C -0.028 174.093 174.090 0.052 0.000 1.250 182 c CA -0.501 55.888 56.329 0.099 0.000 2.131 182 c CB 0.893 43.442 42.510 0.065 0.000 2.445 182 c HN 0.663 nan 8.230 nan 0.000 0.550 183 V N 3.790 123.752 119.914 0.080 0.000 2.462 183 V HA 0.360 4.480 4.120 0.000 0.000 0.288 183 V C -0.887 175.160 176.094 -0.080 0.000 1.020 183 V CA -0.253 61.960 62.300 -0.144 0.000 0.857 183 V CB 0.646 32.172 31.823 -0.495 0.000 1.013 183 V HN 0.698 nan 8.190 nan 0.000 0.431 184 F N 4.535 124.511 119.950 0.043 0.000 2.405 184 F HA 0.429 4.956 4.527 0.000 0.000 0.355 184 F C 1.095 176.913 175.800 0.029 0.000 1.121 184 F CA -0.810 57.209 58.000 0.031 0.000 1.112 184 F CB 1.311 40.328 39.000 0.030 0.000 1.126 184 F HN 0.230 nan 8.300 nan 0.000 0.481 185 L N 2.401 123.710 121.223 0.145 0.000 2.265 185 L HA -0.132 4.208 4.340 0.000 0.000 0.215 185 L C 1.773 178.703 176.870 0.099 0.000 1.117 185 L CA 1.440 56.334 54.840 0.089 0.000 0.782 185 L CB -1.061 41.025 42.059 0.046 0.000 0.914 185 L HN 0.611 nan 8.230 nan 0.000 0.441 186 E N 0.059 120.337 120.200 0.130 0.000 2.347 186 E HA 0.182 4.532 4.350 0.000 0.000 0.196 186 E C 1.022 177.672 176.600 0.085 0.000 1.008 186 E CA 0.534 56.987 56.400 0.088 0.000 0.852 186 E CB -0.251 29.489 29.700 0.067 0.000 0.783 186 E HN 0.376 nan 8.360 nan 0.000 0.505 187 G N 1.698 110.574 108.800 0.126 0.000 3.399 187 G HA2 -0.255 3.705 3.960 0.000 0.000 0.685 187 G HA3 -0.255 3.705 3.960 0.000 0.000 0.685 187 G C -0.872 174.067 174.900 0.065 0.000 0.952 187 G CA -0.364 44.800 45.100 0.108 0.000 0.793 187 G HN 0.148 nan 8.290 nan 0.000 0.492 188 K N 0.527 120.960 120.400 0.055 0.000 7.012 188 K HA -0.041 4.279 4.320 0.000 0.000 0.677 188 K C -0.256 176.484 176.600 0.234 0.000 2.516 188 K CA 1.699 58.046 56.287 0.101 0.000 1.841 188 K CB -0.062 32.443 32.500 0.009 0.000 1.900 188 K HN 1.160 nan 8.250 nan 0.000 0.293 189 D N -0.118 120.389 120.400 0.178 0.000 2.755 189 D HA 0.248 4.888 4.640 0.000 0.000 0.277 189 D C -0.952 175.430 176.300 0.137 0.000 1.261 189 D CA 0.182 54.291 54.000 0.180 0.000 0.759 189 D CB 1.077 41.969 40.800 0.153 0.000 1.279 189 D HN 0.342 nan 8.370 nan 0.000 0.420 190 S N -0.393 115.395 115.700 0.147 0.000 2.661 190 S HA 0.760 5.230 4.470 0.000 0.000 0.265 190 S C 0.167 174.811 174.600 0.074 0.000 1.225 190 S CA -0.451 57.815 58.200 0.110 0.000 0.986 190 S CB 1.401 64.689 63.200 0.148 0.000 1.008 190 S HN 0.740 nan 8.310 nan 0.000 0.565 191 c N -0.699 117.941 118.600 0.065 0.000 3.292 191 c HA 0.539 5.110 4.570 0.000 0.000 0.369 191 c C -1.260 172.874 174.090 0.072 0.000 1.664 191 c CA -0.506 55.858 56.329 0.060 0.000 1.204 191 c CB 0.859 43.402 42.510 0.056 0.000 1.978 191 c HN 1.019 nan 8.230 nan 0.000 0.435 192 Q N 0.498 120.342 119.800 0.074 0.000 2.361 192 Q HA 0.426 4.766 4.340 0.000 0.000 0.276 192 Q C 1.052 177.121 176.000 0.116 0.000 1.022 192 Q CA 2.046 57.901 55.803 0.087 0.000 0.898 192 Q CB 0.308 29.093 28.738 0.078 0.000 1.246 192 Q HN 1.469 nan 8.270 nan 0.000 0.410 193 G N 1.965 110.844 108.800 0.132 0.000 2.299 193 G HA2 -0.285 3.675 3.960 0.000 0.000 0.237 193 G HA3 -0.285 3.675 3.960 0.000 0.000 0.237 193 G C 0.586 175.634 174.900 0.246 0.000 1.027 193 G CA 0.267 45.497 45.100 0.217 0.000 0.619 193 G HN 0.672 nan 8.290 nan 0.000 0.513 194 D N 1.317 121.813 120.400 0.159 0.000 2.323 194 D HA 0.144 4.784 4.640 0.000 0.000 0.209 194 D C 1.395 177.758 176.300 0.105 0.000 0.973 194 D CA 0.875 54.959 54.000 0.139 0.000 0.874 194 D CB -0.039 40.822 40.800 0.101 0.000 0.930 194 D HN 0.430 nan 8.370 nan 0.000 0.521 195 S N -0.359 115.387 115.700 0.077 0.000 2.573 195 S HA 0.258 4.729 4.470 0.000 0.000 0.297 195 S C 1.606 176.223 174.600 0.028 0.000 1.280 195 S CA 0.699 58.931 58.200 0.055 0.000 1.061 195 S CB 0.912 64.145 63.200 0.054 0.000 0.812 195 S HN 0.471 nan 8.310 nan 0.000 0.500 196 G N 1.988 110.814 108.800 0.043 0.000 2.225 196 G HA2 -0.197 3.763 3.960 0.000 0.000 0.254 196 G HA3 -0.197 3.763 3.960 0.000 0.000 0.254 196 G C 0.435 175.371 174.900 0.061 0.000 0.988 196 G CA 0.019 45.137 45.100 0.030 0.000 0.625 196 G HN 1.141 nan 8.290 nan 0.000 0.527 197 G N 0.562 109.415 108.800 0.088 0.000 2.588 197 G HA2 0.640 4.600 3.960 0.000 0.000 0.281 197 G HA3 0.640 4.600 3.960 0.000 0.000 0.281 197 G C -2.166 172.811 174.900 0.129 0.000 1.236 197 G CA -0.381 44.787 45.100 0.113 0.000 0.969 197 G HN 0.339 nan 8.290 nan 0.000 0.504 198 P HA 0.302 nan 4.420 nan 0.000 0.288 198 P C -0.550 176.797 177.300 0.079 0.000 1.267 198 P CA -0.259 62.917 63.100 0.127 0.000 0.815 198 P CB 1.777 33.606 31.700 0.215 0.000 0.989 199 V N 3.633 123.553 119.914 0.010 0.000 2.378 199 V HA 0.472 4.592 4.120 0.000 0.000 0.288 199 V C -1.028 175.025 176.094 -0.070 0.000 1.016 199 V CA -0.685 61.570 62.300 -0.075 0.000 0.840 199 V CB 1.558 33.216 31.823 -0.274 0.000 0.994 199 V HN 0.204 nan 8.190 nan 0.000 0.431 200 V N 5.945 125.828 119.914 -0.051 0.000 2.448 200 V HA 0.512 4.632 4.120 0.000 0.000 0.295 200 V C -0.188 175.876 176.094 -0.050 0.000 1.025 200 V CA -0.272 61.982 62.300 -0.076 0.000 0.859 200 V CB 1.540 33.304 31.823 -0.098 0.000 0.988 200 V HN 1.078 nan 8.190 nan 0.000 0.431 201 c N 5.494 124.060 118.600 -0.058 0.000 2.344 201 c HA 0.387 4.957 4.570 0.000 0.000 0.326 201 c C 0.645 174.714 174.090 -0.035 0.000 1.201 201 c CA -1.390 54.914 56.329 -0.043 0.000 1.410 201 c CB 0.145 42.623 42.510 -0.053 0.000 2.070 201 c HN 1.052 nan 8.230 nan 0.000 0.445 202 N N 1.780 120.469 118.700 -0.019 0.000 2.777 202 N HA -0.238 4.502 4.740 0.000 0.000 0.290 202 N C 0.927 176.423 175.510 -0.022 0.000 1.040 202 N CA 1.022 54.064 53.050 -0.012 0.000 0.819 202 N CB -0.952 37.530 38.487 -0.008 0.000 0.952 202 N HN 1.644 nan 8.380 nan 0.000 0.584 203 G N -0.424 108.357 108.800 -0.031 0.000 2.199 203 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 203 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 203 G C -0.103 174.745 174.900 -0.087 0.000 0.982 203 G CA 0.778 45.850 45.100 -0.047 0.000 0.632 203 G HN 0.710 nan 8.290 nan 0.000 0.529 210 Q N 2.555 122.332 119.800 -0.039 0.000 2.316 210 Q HA 0.549 4.889 4.340 0.000 0.000 0.235 210 Q C 0.476 176.478 176.000 0.004 0.000 0.863 210 Q CA 0.770 56.562 55.803 -0.018 0.000 0.939 210 Q CB 2.018 30.730 28.738 -0.043 0.000 1.108 210 Q HN 0.783 nan 8.270 nan 0.000 0.522 211 G N 0.234 109.034 108.800 0.000 0.000 2.704 211 G HA2 0.630 4.590 3.960 0.000 0.000 0.293 211 G HA3 0.630 4.590 3.960 0.000 0.000 0.293 211 G C -1.459 173.508 174.900 0.112 0.000 1.421 211 G CA -0.564 44.571 45.100 0.058 0.000 0.870 211 G HN 0.008 nan 8.290 nan 0.000 0.492 212 I N 1.065 121.745 120.570 0.183 0.000 2.433 212 I HA 0.263 4.433 4.170 0.000 0.000 0.292 212 I C 0.285 176.551 176.117 0.249 0.000 1.001 212 I CA -1.054 60.347 61.300 0.169 0.000 1.119 212 I CB 2.203 40.250 38.000 0.078 0.000 1.289 212 I HN 0.172 nan 8.210 nan 0.000 0.438 213 V N 5.493 125.550 119.914 0.239 0.000 2.584 213 V HA -0.055 4.065 4.120 0.000 0.000 0.303 213 V C 0.770 176.845 176.094 -0.031 0.000 1.035 213 V CA 0.845 63.191 62.300 0.078 0.000 1.172 213 V CB 0.701 32.596 31.823 0.119 0.000 0.896 213 V HN 0.974 nan 8.190 nan 0.000 0.486 214 S N 4.321 119.913 115.700 -0.179 0.000 3.526 214 S HA 0.381 4.851 4.470 0.000 0.000 0.222 214 S C -0.097 174.598 174.600 0.160 0.000 1.001 214 S CA 0.135 58.358 58.200 0.039 0.000 0.831 214 S CB 0.560 63.816 63.200 0.094 0.000 0.941 214 S HN 0.905 nan 8.310 nan 0.000 0.585 215 W N 0.114 121.297 121.300 -0.195 0.000 2.871 215 W HA 0.624 5.284 4.660 0.000 0.000 0.416 215 W C -0.471 175.935 176.519 -0.188 0.000 1.108 215 W CA -0.347 56.917 57.345 -0.136 0.000 1.179 215 W CB 0.275 29.671 29.460 -0.106 0.000 1.479 215 W HN 0.728 nan 8.180 nan 0.000 0.598 216 G N -0.347 108.508 108.800 0.092 0.000 2.328 216 G HA2 0.356 4.316 3.960 0.000 0.000 0.299 216 G HA3 0.356 4.316 3.960 0.000 0.000 0.299 216 G C -2.681 172.407 174.900 0.313 0.000 1.435 216 G CA -0.792 44.256 45.100 -0.087 0.000 0.865 216 G HN 0.992 nan 8.290 nan 0.000 0.601 220 c N 0.608 119.211 118.600 0.004 0.000 3.181 220 c HA 0.723 5.293 4.570 0.000 0.000 0.216 220 c C -0.492 173.634 174.090 0.061 0.000 1.834 220 c CA -0.336 56.020 56.329 0.044 0.000 1.208 220 c CB -1.976 40.555 42.510 0.036 0.000 2.103 220 c HN 0.605 nan 8.230 nan 0.000 0.579 221 L N 0.461 121.748 121.223 0.107 0.000 3.076 221 L HA 0.267 4.607 4.340 0.000 0.000 0.240 221 L C -2.714 174.222 176.870 0.109 0.000 0.982 221 L CA -1.054 53.854 54.840 0.114 0.000 1.030 221 L CB 1.609 43.766 42.059 0.164 0.000 1.560 221 L HN -0.134 nan 8.230 nan 0.000 0.432 222 P HA 0.056 nan 4.420 nan 0.000 0.265 222 P C -0.347 176.984 177.300 0.052 0.000 1.187 222 P CA 0.590 63.730 63.100 0.067 0.000 0.766 222 P CB 0.368 32.098 31.700 0.050 0.000 0.820 223 D N 0.211 120.627 120.400 0.026 0.000 3.059 223 D HA -0.159 4.481 4.640 0.000 0.000 0.220 223 D C -0.320 175.926 176.300 -0.090 0.000 1.169 223 D CA 1.035 55.016 54.000 -0.032 0.000 0.902 223 D CB -1.386 39.383 40.800 -0.052 0.000 1.116 223 D HN 0.499 nan 8.370 nan 0.000 0.417 224 N N 0.754 119.455 118.700 0.002 0.000 2.733 224 N HA 0.151 4.891 4.740 0.000 0.000 0.271 224 N C -2.529 173.082 175.510 0.168 0.000 1.720 224 N CA -0.658 52.425 53.050 0.056 0.000 0.803 224 N CB 1.841 40.481 38.487 0.254 0.000 1.208 224 N HN 0.143 nan 8.380 nan 0.000 0.498 225 P HA 0.067 nan 4.420 nan 0.000 0.270 225 P C 0.556 177.948 177.300 0.153 0.000 1.223 225 P CA 0.078 63.263 63.100 0.142 0.000 0.785 225 P CB 1.089 32.844 31.700 0.091 0.000 0.923 226 G N -0.039 108.822 108.800 0.102 0.000 2.503 226 G HA2 0.441 4.401 3.960 0.000 0.000 0.257 226 G HA3 0.441 4.401 3.960 0.000 0.000 0.257 226 G C -0.673 174.072 174.900 -0.259 0.000 1.214 226 G CA -0.426 44.614 45.100 -0.100 0.000 0.839 226 G HN 0.509 nan 8.290 nan 0.000 0.559 227 V N 1.750 121.197 119.914 -0.778 0.000 2.680 227 V HA 0.820 4.940 4.120 0.000 0.000 0.309 227 V C -1.561 173.984 176.094 -0.914 0.000 1.052 227 V CA -1.090 60.761 62.300 -0.749 0.000 0.908 227 V CB 1.382 32.513 31.823 -1.153 0.000 1.001 227 V HN 0.624 nan 8.190 nan 0.000 0.431 228 Y N 1.916 122.087 120.300 -0.214 0.000 2.485 228 Y HA 0.608 5.158 4.550 0.000 0.000 0.345 228 Y C 0.785 176.674 175.900 -0.018 0.000 0.998 228 Y CA -0.766 57.284 58.100 -0.083 0.000 1.059 228 Y CB 2.236 40.662 38.460 -0.057 0.000 1.234 228 Y HN 0.629 nan 8.280 nan 0.000 0.461 229 T N 2.688 117.328 114.554 0.144 0.000 2.814 229 T HA 0.079 4.429 4.350 0.000 0.000 0.297 229 T C 0.008 174.800 174.700 0.153 0.000 0.956 229 T CA -0.564 61.606 62.100 0.117 0.000 1.123 229 T CB 0.113 68.993 68.868 0.020 0.000 0.902 229 T HN 0.372 nan 8.240 nan 0.000 0.528 230 K N 4.090 124.603 120.400 0.190 0.000 2.171 230 K HA 0.181 4.501 4.320 0.000 0.000 0.274 230 K C 0.974 177.726 176.600 0.254 0.000 1.110 230 K CA -0.311 56.080 56.287 0.173 0.000 0.952 230 K CB -0.044 32.536 32.500 0.133 0.000 1.309 230 K HN 0.381 nan 8.250 nan 0.000 0.414 231 V N 3.514 123.546 119.914 0.196 0.000 2.594 231 V HA -0.308 3.812 4.120 0.000 0.000 0.253 231 V C 2.255 178.484 176.094 0.224 0.000 1.069 231 V CA 1.738 64.181 62.300 0.240 0.000 1.082 231 V CB -0.941 30.956 31.823 0.123 0.000 0.680 231 V HN 0.997 nan 8.190 nan 0.000 0.469 232 c N 0.029 118.701 118.600 0.119 0.000 2.422 232 c HA -0.044 4.526 4.570 0.000 0.000 0.286 232 c C 2.150 176.254 174.090 0.024 0.000 1.412 232 c CA 0.445 56.812 56.329 0.064 0.000 1.786 232 c CB -1.691 40.836 42.510 0.028 0.000 1.835 232 c HN 0.549 nan 8.230 nan 0.000 0.533 233 N N -0.173 118.517 118.700 -0.016 0.000 2.467 233 N HA 0.083 4.823 4.740 0.000 0.000 0.184 233 N C 0.522 175.765 175.510 -0.445 0.000 1.106 233 N CA 0.813 53.709 53.050 -0.257 0.000 0.892 233 N CB -0.277 37.960 38.487 -0.417 0.000 0.969 233 N HN 0.774 nan 8.380 nan 0.000 0.454 234 Y N -1.486 118.860 120.300 0.077 0.000 2.588 234 Y HA 0.271 4.821 4.550 0.000 0.000 0.247 234 Y C 1.695 177.709 175.900 0.190 0.000 1.157 234 Y CA -0.265 57.933 58.100 0.163 0.000 1.215 234 Y CB 0.271 38.844 38.460 0.187 0.000 1.245 234 Y HN -0.211 nan 8.280 nan 0.000 0.534 235 V N 0.325 120.356 119.914 0.195 0.000 2.332 235 V HA -0.305 3.815 4.120 0.000 0.000 0.248 235 V C 1.774 177.932 176.094 0.105 0.000 1.055 235 V CA 2.335 64.712 62.300 0.129 0.000 1.038 235 V CB -0.229 31.632 31.823 0.064 0.000 0.651 235 V HN 0.436 nan 8.190 nan 0.000 0.450 236 D N -1.327 119.136 120.400 0.105 0.000 2.097 236 D HA -0.231 4.409 4.640 0.000 0.000 0.195 236 D C 1.800 178.172 176.300 0.120 0.000 0.989 236 D CA 1.660 55.709 54.000 0.081 0.000 0.827 236 D CB -0.249 40.595 40.800 0.073 0.000 0.966 236 D HN 0.661 nan 8.370 nan 0.000 0.456 237 W N 2.049 123.390 121.300 0.069 0.000 2.335 237 W HA -0.154 4.506 4.660 0.000 0.000 0.311 237 W C 2.163 178.714 176.519 0.054 0.000 1.213 237 W CA 1.164 58.571 57.345 0.102 0.000 1.274 237 W CB -0.515 29.102 29.460 0.260 0.000 1.148 237 W HN -0.140 nan 8.180 nan 0.000 0.498 238 I N 0.406 120.993 120.570 0.028 0.000 2.179 238 I HA -0.386 3.784 4.170 0.000 0.000 0.242 238 I C 2.657 178.552 176.117 -0.371 0.000 1.088 238 I CA 1.777 62.922 61.300 -0.258 0.000 1.357 238 I CB -0.745 37.253 38.000 -0.003 0.000 1.051 238 I HN 0.123 nan 8.210 nan 0.000 0.409 239 Q N 0.300 119.973 119.800 -0.211 0.000 2.079 239 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 239 Q C 1.847 177.694 176.000 -0.256 0.000 0.974 239 Q CA 1.503 57.173 55.803 -0.222 0.000 0.840 239 Q CB -0.187 28.479 28.738 -0.119 0.000 0.898 239 Q HN 0.498 nan 8.270 nan 0.000 0.430 240 D N 0.062 120.330 120.400 -0.220 0.000 2.117 240 D HA -0.116 4.524 4.640 0.000 0.000 0.197 240 D C 1.889 178.016 176.300 -0.287 0.000 0.987 240 D CA 1.468 55.348 54.000 -0.199 0.000 0.829 240 D CB -0.335 40.388 40.800 -0.129 0.000 0.961 240 D HN 0.179 nan 8.370 nan 0.000 0.460 241 T N 1.100 115.367 114.554 -0.478 0.000 2.746 241 T HA -0.068 4.283 4.350 0.000 0.000 0.267 241 T C 2.226 176.619 174.700 -0.512 0.000 1.039 241 T CA 0.519 62.299 62.100 -0.533 0.000 1.142 241 T CB -0.180 68.126 68.868 -0.938 0.000 0.866 241 T HN 0.160 nan 8.240 nan 0.000 0.444 242 I N 1.266 121.398 120.570 -0.729 0.000 2.226 242 I HA -0.202 3.968 4.170 0.000 0.000 0.245 242 I C 2.932 178.831 176.117 -0.364 0.000 1.100 242 I CA 1.146 61.890 61.300 -0.926 0.000 1.374 242 I CB -0.499 36.887 38.000 -1.023 0.000 1.057 242 I HN 0.208 nan 8.210 nan 0.000 0.413 243 A N 0.699 123.360 122.820 -0.264 0.000 1.902 243 A HA -0.129 4.191 4.320 0.000 0.000 0.217 243 A C 2.343 179.887 177.584 -0.067 0.000 1.181 243 A CA 1.804 53.762 52.037 -0.131 0.000 0.623 243 A CB -0.711 18.218 19.000 -0.117 0.000 0.818 243 A HN 0.440 nan 8.150 nan 0.000 0.443 244 A N -1.111 121.661 122.820 -0.081 0.000 2.238 244 A HA 0.179 4.499 4.320 0.000 0.000 0.208 244 A C 0.835 178.434 177.584 0.025 0.000 1.177 244 A CA 0.034 52.053 52.037 -0.030 0.000 0.804 244 A CB -0.282 18.691 19.000 -0.045 0.000 0.823 244 A HN 0.532 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.750 118.700 0.083 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.160 53.050 0.183 0.000 0.885 245 N CB 0.000 38.697 38.487 0.349 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667