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 2dy5_1_A DATA FIRST_RESID 10 DATA SEQUENCE SQDLSEALKE ATKEVHIRAE NSEFMRNFQK GQVSREGFKL VMASLYHIYT DATA SEQUENCE ALEEEIERNK QNPVYAPLYF PEELHRRAAL EQDMAFWYGP HWQEAIPYTP DATA SEQUENCE ATQHYVKRLH EVGGTHPELL VAHAYTRYLG DLSGGQVLKK IAQKAMALPS DATA SEQUENCE SGEGLAFFTF PSIDNPTKFK QLYRARMNTL EMTPEVKHRV TEEAKTAFLL DATA SEQUENCE NIELFEELQA LLTE 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.584 174.600 -0.027 0.000 1.055 10 S CA 0.000 58.187 58.200 -0.023 0.000 1.107 10 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 11 Q N 1.368 121.146 119.800 -0.036 0.000 2.256 11 Q HA 0.356 4.695 4.340 -0.001 0.000 0.257 11 Q C -1.234 174.741 176.000 -0.041 0.000 0.936 11 Q CA -0.607 55.173 55.803 -0.038 0.000 0.903 11 Q CB 0.898 29.609 28.738 -0.046 0.000 1.263 11 Q HN 0.578 nan 8.270 nan 0.000 0.440 12 D N 3.227 123.606 120.400 -0.036 0.000 2.506 12 D HA -0.098 4.542 4.640 -0.001 0.000 0.234 12 D C 1.079 177.349 176.300 -0.050 0.000 1.143 12 D CA 0.208 54.186 54.000 -0.037 0.000 0.871 12 D CB 1.041 41.824 40.800 -0.029 0.000 1.190 12 D HN 0.586 nan 8.370 nan 0.000 0.459 13 L N 3.522 124.712 121.223 -0.054 0.000 2.012 13 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 13 L C 2.364 179.173 176.870 -0.101 0.000 1.073 13 L CA 2.181 56.976 54.840 -0.076 0.000 0.748 13 L CB -0.835 41.186 42.059 -0.064 0.000 0.891 13 L HN 0.523 nan 8.230 nan 0.000 0.431 14 S N -1.441 114.219 115.700 -0.066 0.000 2.419 14 S HA -0.147 4.322 4.470 -0.001 0.000 0.235 14 S C 1.637 176.211 174.600 -0.043 0.000 1.019 14 S CA 1.241 59.413 58.200 -0.046 0.000 0.982 14 S CB -0.548 62.663 63.200 0.018 0.000 0.789 14 S HN 0.606 nan 8.310 nan 0.000 0.490 15 E N 1.189 121.363 120.200 -0.043 0.000 2.415 15 E HA 0.360 4.710 4.350 -0.001 0.000 0.197 15 E C 2.119 178.685 176.600 -0.056 0.000 1.007 15 E CA 0.782 57.163 56.400 -0.032 0.000 0.890 15 E CB -0.484 29.202 29.700 -0.022 0.000 0.891 15 E HN 0.640 nan 8.360 nan 0.000 0.496 16 A N 1.086 123.855 122.820 -0.085 0.000 1.968 16 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 16 A C 2.238 179.749 177.584 -0.121 0.000 1.169 16 A CA 0.668 52.646 52.037 -0.099 0.000 0.638 16 A CB -0.446 18.489 19.000 -0.109 0.000 0.812 16 A HN 0.154 nan 8.150 nan 0.000 0.446 17 L N -0.762 120.350 121.223 -0.186 0.000 2.131 17 L HA -0.104 4.236 4.340 -0.001 0.000 0.206 17 L C 2.571 179.384 176.870 -0.095 0.000 1.087 17 L CA 1.519 56.194 54.840 -0.276 0.000 0.767 17 L CB -0.309 41.286 42.059 -0.774 0.000 0.917 17 L HN 0.443 nan 8.230 nan 0.000 0.441 18 K N 0.549 120.939 120.400 -0.016 0.000 2.026 18 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 18 K C 1.901 178.513 176.600 0.021 0.000 1.048 18 K CA 1.600 57.940 56.287 0.089 0.000 0.929 18 K CB 0.054 32.595 32.500 0.069 0.000 0.713 18 K HN 0.305 nan 8.250 nan 0.000 0.439 19 E N -0.180 120.009 120.200 -0.018 0.000 2.047 19 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 19 E C 1.888 178.460 176.600 -0.046 0.000 0.987 19 E CA 0.995 57.375 56.400 -0.033 0.000 0.799 19 E CB -0.113 29.562 29.700 -0.041 0.000 0.752 19 E HN 0.435 nan 8.360 nan 0.000 0.449 20 A N 0.795 123.581 122.820 -0.057 0.000 2.125 20 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 20 A C 2.099 179.629 177.584 -0.089 0.000 1.156 20 A CA 1.880 53.877 52.037 -0.066 0.000 0.671 20 A CB -0.470 18.488 19.000 -0.069 0.000 0.794 20 A HN 0.376 nan 8.150 nan 0.000 0.459 21 T N -3.110 111.388 114.554 -0.094 0.000 3.040 21 T HA 0.155 4.505 4.350 -0.001 0.000 0.266 21 T C 1.354 175.916 174.700 -0.230 0.000 1.005 21 T CA 0.364 62.314 62.100 -0.249 0.000 0.906 21 T CB -0.019 68.682 68.868 -0.278 0.000 1.082 21 T HN 0.665 nan 8.240 nan 0.000 0.531 22 K N 1.840 122.181 120.400 -0.098 0.000 2.097 22 K HA -0.055 4.265 4.320 -0.001 0.000 0.206 22 K C 1.762 178.343 176.600 -0.032 0.000 1.049 22 K CA 1.318 57.574 56.287 -0.052 0.000 0.933 22 K CB -0.161 32.318 32.500 -0.035 0.000 0.717 22 K HN 0.378 nan 8.250 nan 0.000 0.442 23 E N 1.091 121.255 120.200 -0.060 0.000 2.006 23 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 23 E C 2.129 178.699 176.600 -0.049 0.000 0.993 23 E CA 1.230 57.607 56.400 -0.038 0.000 0.808 23 E CB -0.233 29.442 29.700 -0.041 0.000 0.764 23 E HN 0.142 nan 8.360 nan 0.000 0.449 24 V N 1.942 121.777 119.914 -0.132 0.000 2.568 24 V HA -0.262 3.858 4.120 -0.001 0.000 0.253 24 V C 2.309 178.327 176.094 -0.127 0.000 1.072 24 V CA 1.947 64.158 62.300 -0.149 0.000 1.084 24 V CB -0.585 31.088 31.823 -0.250 0.000 0.676 24 V HN 0.428 nan 8.190 nan 0.000 0.469 25 H N 0.004 118.907 119.070 -0.278 0.000 2.353 25 H HA -0.106 4.450 4.556 -0.001 0.000 0.300 25 H C 2.192 177.578 175.328 0.097 0.000 1.090 25 H CA 2.371 58.423 56.048 0.007 0.000 1.327 25 H CB -0.052 29.725 29.762 0.024 0.000 1.383 25 H HN 0.491 nan 8.280 nan 0.000 0.508 26 I N 0.519 121.197 120.570 0.179 0.000 2.454 26 I HA -0.238 3.931 4.170 -0.001 0.000 0.254 26 I C 2.579 178.736 176.117 0.067 0.000 1.156 26 I CA 0.959 62.340 61.300 0.135 0.000 1.433 26 I CB -0.180 37.879 38.000 0.099 0.000 1.082 26 I HN 0.208 nan 8.210 nan 0.000 0.432 27 R N 0.470 121.001 120.500 0.052 0.000 2.161 27 R HA 0.050 4.390 4.340 -0.001 0.000 0.213 27 R C 2.320 178.662 176.300 0.069 0.000 1.055 27 R CA 1.106 57.239 56.100 0.055 0.000 0.996 27 R CB -0.132 30.199 30.300 0.052 0.000 0.901 27 R HN 0.306 nan 8.270 nan 0.000 0.456 28 A N 1.092 123.956 122.820 0.074 0.000 1.935 28 A HA -0.112 4.208 4.320 -0.001 0.000 0.214 28 A C 1.958 179.537 177.584 -0.009 0.000 1.178 28 A CA 0.745 52.840 52.037 0.097 0.000 0.640 28 A CB -0.148 18.973 19.000 0.201 0.000 0.825 28 A HN 0.318 nan 8.150 nan 0.000 0.447 29 E N 0.263 120.412 120.200 -0.085 0.000 2.204 29 E HA -0.133 4.217 4.350 -0.001 0.000 0.194 29 E C 0.460 177.057 176.600 -0.006 0.000 0.989 29 E CA 1.066 57.423 56.400 -0.071 0.000 0.824 29 E CB -0.077 29.607 29.700 -0.027 0.000 0.756 29 E HN 0.559 nan 8.360 nan 0.000 0.477 30 N N 1.236 119.947 118.700 0.017 0.000 2.273 30 N HA 0.022 4.761 4.740 -0.001 0.000 0.231 30 N C -0.379 175.153 175.510 0.037 0.000 1.134 30 N CA 0.203 53.270 53.050 0.028 0.000 0.856 30 N CB 1.022 39.532 38.487 0.038 0.000 1.068 30 N HN 0.098 nan 8.380 nan 0.000 0.510 31 S N -0.182 115.543 115.700 0.042 0.000 2.600 31 S HA 0.078 4.548 4.470 -0.001 0.000 0.265 31 S C 1.331 175.976 174.600 0.074 0.000 1.325 31 S CA -0.456 57.790 58.200 0.077 0.000 1.002 31 S CB 1.985 65.260 63.200 0.126 0.000 0.921 31 S HN 0.293 nan 8.310 nan 0.000 0.554 32 E N 0.469 120.731 120.200 0.103 0.000 2.058 32 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 32 E C 1.642 178.309 176.600 0.112 0.000 0.997 32 E CA 1.399 57.858 56.400 0.098 0.000 0.801 32 E CB -0.287 29.480 29.700 0.112 0.000 0.746 32 E HN 0.762 nan 8.360 nan 0.000 0.450 33 F N 0.728 120.692 119.950 0.023 0.000 2.095 33 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 33 F C 2.205 177.985 175.800 -0.033 0.000 1.104 33 F CA 1.541 59.548 58.000 0.010 0.000 1.232 33 F CB -0.132 38.882 39.000 0.022 0.000 0.987 33 F HN 0.104 nan 8.300 nan 0.000 0.475 34 M N -0.058 119.508 119.600 -0.056 0.000 2.117 34 M HA -0.185 4.295 4.480 -0.001 0.000 0.262 34 M C 2.352 178.620 176.300 -0.055 0.000 1.065 34 M CA 1.502 56.727 55.300 -0.125 0.000 1.114 34 M CB -1.465 31.051 32.600 -0.140 0.000 1.361 34 M HN 0.175 nan 8.290 nan 0.000 0.408 35 R N 0.209 120.689 120.500 -0.033 0.000 2.127 35 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 35 R C 1.852 178.124 176.300 -0.047 0.000 1.134 35 R CA 1.725 57.813 56.100 -0.019 0.000 0.975 35 R CB -0.188 30.112 30.300 -0.001 0.000 0.865 35 R HN 0.524 nan 8.270 nan 0.000 0.447 36 N N -0.984 117.659 118.700 -0.096 0.000 2.171 36 N HA -0.141 4.598 4.740 -0.001 0.000 0.184 36 N C 1.538 176.951 175.510 -0.161 0.000 1.021 36 N CA 0.822 53.791 53.050 -0.136 0.000 0.854 36 N CB -0.076 38.299 38.487 -0.187 0.000 0.994 36 N HN 0.113 nan 8.380 nan 0.000 0.426 37 F N 2.176 121.914 119.950 -0.352 0.000 2.134 37 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 37 F C 2.125 177.833 175.800 -0.154 0.000 1.097 37 F CA 1.416 59.247 58.000 -0.281 0.000 1.264 37 F CB 0.027 38.846 39.000 -0.301 0.000 1.001 37 F HN 0.044 nan 8.300 nan 0.000 0.479 38 Q N -0.201 119.606 119.800 0.012 0.000 2.488 38 Q HA -0.108 4.232 4.340 -0.001 0.000 0.211 38 Q C 1.340 177.278 176.000 -0.102 0.000 0.967 38 Q CA 0.731 56.518 55.803 -0.027 0.000 0.926 38 Q CB -0.102 28.658 28.738 0.036 0.000 0.992 38 Q HN 0.428 nan 8.270 nan 0.000 0.506 39 K N -0.580 119.742 120.400 -0.131 0.000 2.417 39 K HA 0.100 4.420 4.320 -0.001 0.000 0.196 39 K C 0.917 177.420 176.600 -0.160 0.000 1.023 39 K CA 0.451 56.667 56.287 -0.118 0.000 1.122 39 K CB 0.603 33.048 32.500 -0.092 0.000 0.850 39 K HN 0.315 nan 8.250 nan 0.000 0.521 40 G N 1.734 110.382 108.800 -0.253 0.000 2.212 40 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.266 40 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.266 40 G C -0.108 174.636 174.900 -0.261 0.000 0.978 40 G CA 0.064 44.996 45.100 -0.280 0.000 0.632 40 G HN 0.437 nan 8.290 nan 0.000 0.537 41 Q N 0.059 119.728 119.800 -0.219 0.000 2.369 41 Q HA 0.563 4.903 4.340 -0.001 0.000 0.247 41 Q C -0.476 175.412 176.000 -0.187 0.000 1.083 41 Q CA 0.129 55.835 55.803 -0.161 0.000 0.905 41 Q CB 2.099 30.770 28.738 -0.112 0.000 1.305 41 Q HN 0.709 nan 8.270 nan 0.000 0.465 42 V N 1.793 121.608 119.914 -0.165 0.000 2.716 42 V HA 0.275 4.395 4.120 -0.001 0.000 0.284 42 V C -0.611 175.462 176.094 -0.036 0.000 1.129 42 V CA -0.409 61.835 62.300 -0.094 0.000 0.926 42 V CB 1.709 33.423 31.823 -0.182 0.000 1.051 42 V HN 0.798 nan 8.190 nan 0.000 0.458 43 S N 5.699 121.416 115.700 0.029 0.000 2.632 43 S HA 0.404 4.874 4.470 -0.001 0.000 0.267 43 S C 1.188 175.825 174.600 0.062 0.000 1.276 43 S CA 0.175 58.396 58.200 0.036 0.000 0.998 43 S CB 1.367 64.594 63.200 0.046 0.000 0.953 43 S HN 1.106 nan 8.310 nan 0.000 0.547 44 R N 0.653 121.180 120.500 0.045 0.000 2.105 44 R HA -0.188 4.152 4.340 -0.001 0.000 0.239 44 R C 2.097 178.395 176.300 -0.003 0.000 1.135 44 R CA 1.909 58.022 56.100 0.022 0.000 0.967 44 R CB -0.536 29.831 30.300 0.111 0.000 0.861 44 R HN 0.932 nan 8.270 nan 0.000 0.442 45 E N -0.582 119.644 120.200 0.042 0.000 2.058 45 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 45 E C 1.799 178.447 176.600 0.080 0.000 0.997 45 E CA 1.606 58.037 56.400 0.052 0.000 0.801 45 E CB -0.349 29.392 29.700 0.068 0.000 0.746 45 E HN 0.562 nan 8.360 nan 0.000 0.450 46 G N -0.188 108.698 108.800 0.143 0.000 2.430 46 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 46 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 46 G C 1.311 176.353 174.900 0.238 0.000 1.146 46 G CA 0.346 45.585 45.100 0.232 0.000 0.793 46 G HN 0.320 nan 8.290 nan 0.000 0.537 47 F N 1.648 121.618 119.950 0.033 0.000 2.102 47 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 47 F C 2.667 178.325 175.800 -0.237 0.000 1.105 47 F CA 1.586 59.552 58.000 -0.058 0.000 1.239 47 F CB -0.063 38.822 39.000 -0.191 0.000 0.991 47 F HN 0.017 nan 8.300 nan 0.000 0.474 48 K N 0.094 120.305 120.400 -0.315 0.000 2.103 48 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 48 K C 2.214 178.757 176.600 -0.095 0.000 1.048 48 K CA 1.449 57.510 56.287 -0.376 0.000 0.930 48 K CB -0.453 31.829 32.500 -0.363 0.000 0.716 48 K HN 0.352 nan 8.250 nan 0.000 0.444 49 L N 0.710 121.917 121.223 -0.028 0.000 2.046 49 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 49 L C 2.209 179.043 176.870 -0.059 0.000 1.077 49 L CA 1.208 56.062 54.840 0.024 0.000 0.747 49 L CB -0.209 41.873 42.059 0.038 0.000 0.896 49 L HN 0.041 nan 8.230 nan 0.000 0.432 50 V N -0.647 119.181 119.914 -0.143 0.000 2.307 50 V HA -0.319 3.801 4.120 -0.001 0.000 0.245 50 V C 2.571 178.497 176.094 -0.281 0.000 1.045 50 V CA 1.498 63.679 62.300 -0.198 0.000 1.024 50 V CB -0.460 31.253 31.823 -0.184 0.000 0.651 50 V HN 0.370 nan 8.190 nan 0.000 0.449 51 M N 0.131 119.474 119.600 -0.428 0.000 2.108 51 M HA -0.148 4.332 4.480 -0.001 0.000 0.261 51 M C 2.405 178.592 176.300 -0.188 0.000 1.066 51 M CA 2.272 57.330 55.300 -0.404 0.000 1.107 51 M CB -1.538 30.794 32.600 -0.447 0.000 1.356 51 M HN 0.424 nan 8.290 nan 0.000 0.406 52 A N -0.375 122.409 122.820 -0.059 0.000 1.933 52 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 52 A C 2.496 180.106 177.584 0.044 0.000 1.175 52 A CA 2.063 54.102 52.037 0.004 0.000 0.628 52 A CB -0.757 18.282 19.000 0.065 0.000 0.814 52 A HN 0.491 nan 8.150 nan 0.000 0.444 53 S N 0.010 115.734 115.700 0.041 0.000 2.368 53 S HA -0.070 4.400 4.470 -0.001 0.000 0.225 53 S C 1.798 176.389 174.600 -0.016 0.000 1.030 53 S CA 1.368 59.616 58.200 0.079 0.000 0.999 53 S CB -0.433 62.751 63.200 -0.028 0.000 0.844 53 S HN 0.521 nan 8.310 nan 0.000 0.459 54 L N 0.001 121.152 121.223 -0.121 0.000 2.083 54 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 54 L C 2.364 179.217 176.870 -0.028 0.000 1.083 54 L CA 1.455 56.217 54.840 -0.130 0.000 0.752 54 L CB -0.678 41.171 42.059 -0.350 0.000 0.899 54 L HN 0.352 nan 8.230 nan 0.000 0.433 55 Y N 0.637 120.825 120.300 -0.186 0.000 2.165 55 Y HA -0.312 4.237 4.550 -0.001 0.000 0.286 55 Y C 2.826 178.630 175.900 -0.159 0.000 1.155 55 Y CA 1.755 59.737 58.100 -0.197 0.000 1.164 55 Y CB -0.374 37.889 38.460 -0.328 0.000 0.978 55 Y HN 0.211 nan 8.280 nan 0.000 0.513 56 H N -0.419 118.524 119.070 -0.213 0.000 2.326 56 H HA -0.126 4.429 4.556 -0.001 0.000 0.301 56 H C 2.404 177.544 175.328 -0.315 0.000 1.081 56 H CA 1.710 57.587 56.048 -0.285 0.000 1.334 56 H CB -0.234 29.500 29.762 -0.046 0.000 1.385 56 H HN 0.321 nan 8.280 nan 0.000 0.504 57 I N 0.524 120.963 120.570 -0.218 0.000 2.118 57 I HA -0.314 3.856 4.170 -0.001 0.000 0.241 57 I C 2.260 178.057 176.117 -0.534 0.000 1.070 57 I CA 1.424 62.405 61.300 -0.532 0.000 1.327 57 I CB -1.469 36.061 38.000 -0.783 0.000 1.034 57 I HN 0.162 nan 8.210 nan 0.000 0.405 58 Y N 1.430 121.533 120.300 -0.329 0.000 2.242 58 Y HA -0.164 4.386 4.550 -0.001 0.000 0.291 58 Y C 2.871 178.617 175.900 -0.258 0.000 1.137 58 Y CA 1.688 59.637 58.100 -0.251 0.000 1.181 58 Y CB -0.991 37.390 38.460 -0.132 0.000 0.989 58 Y HN 0.145 nan 8.280 nan 0.000 0.527 59 T N -0.339 114.082 114.554 -0.222 0.000 2.833 59 T HA -0.207 4.143 4.350 -0.001 0.000 0.269 59 T C 2.135 176.739 174.700 -0.161 0.000 1.054 59 T CA 1.212 63.165 62.100 -0.245 0.000 1.135 59 T CB -0.447 68.138 68.868 -0.472 0.000 0.869 59 T HN 0.452 nan 8.240 nan 0.000 0.466 60 A N 1.162 123.851 122.820 -0.220 0.000 1.855 60 A HA 0.102 4.422 4.320 -0.001 0.000 0.213 60 A C 2.199 179.598 177.584 -0.308 0.000 1.195 60 A CA 1.025 52.894 52.037 -0.280 0.000 0.610 60 A CB -0.803 17.943 19.000 -0.423 0.000 0.837 60 A HN 0.408 nan 8.150 nan 0.000 0.444 61 L N 0.179 121.204 121.223 -0.330 0.000 2.012 61 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 61 L C 2.063 178.836 176.870 -0.161 0.000 1.073 61 L CA 2.659 57.330 54.840 -0.282 0.000 0.748 61 L CB -0.690 41.155 42.059 -0.356 0.000 0.891 61 L HN 0.510 nan 8.230 nan 0.000 0.431 62 E N -0.772 119.350 120.200 -0.131 0.000 2.152 62 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 62 E C 2.066 178.657 176.600 -0.015 0.000 0.983 62 E CA 1.065 57.385 56.400 -0.135 0.000 0.818 62 E CB -0.068 29.514 29.700 -0.197 0.000 0.758 62 E HN 0.668 nan 8.360 nan 0.000 0.467 63 E N 0.643 120.835 120.200 -0.012 0.000 2.150 63 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 63 E C 1.545 178.171 176.600 0.043 0.000 0.985 63 E CA 0.883 57.309 56.400 0.044 0.000 0.814 63 E CB 0.231 29.973 29.700 0.070 0.000 0.752 63 E HN 0.108 nan 8.360 nan 0.000 0.466 64 E N 0.506 120.698 120.200 -0.013 0.000 2.112 64 E HA -0.070 4.280 4.350 -0.001 0.000 0.190 64 E C 2.202 178.771 176.600 -0.052 0.000 0.979 64 E CA 0.466 56.847 56.400 -0.031 0.000 0.814 64 E CB -0.094 29.545 29.700 -0.102 0.000 0.762 64 E HN 0.435 nan 8.360 nan 0.000 0.460 65 I N 1.442 121.978 120.570 -0.057 0.000 2.286 65 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 65 I C 2.195 178.398 176.117 0.143 0.000 1.115 65 I CA 0.993 62.266 61.300 -0.045 0.000 1.392 65 I CB -0.056 38.014 38.000 0.117 0.000 1.065 65 I HN 0.011 nan 8.210 nan 0.000 0.418 66 E N 0.470 120.777 120.200 0.180 0.000 2.072 66 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 66 E C 2.150 178.788 176.600 0.063 0.000 0.985 66 E CA 0.817 57.323 56.400 0.177 0.000 0.801 66 E CB -0.345 29.463 29.700 0.181 0.000 0.750 66 E HN 0.425 nan 8.360 nan 0.000 0.452 67 R N 0.909 121.436 120.500 0.045 0.000 2.120 67 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 67 R C 0.571 176.874 176.300 0.005 0.000 1.123 67 R CA 1.536 57.649 56.100 0.021 0.000 0.975 67 R CB -0.008 30.305 30.300 0.022 0.000 0.866 67 R HN 0.067 nan 8.270 nan 0.000 0.446 68 N N 0.091 118.793 118.700 0.003 0.000 2.214 68 N HA 0.002 4.742 4.740 -0.001 0.000 0.214 68 N C 0.670 176.209 175.510 0.048 0.000 1.132 68 N CA -0.111 52.948 53.050 0.016 0.000 0.856 68 N CB 0.728 39.222 38.487 0.013 0.000 1.020 68 N HN 0.301 nan 8.380 nan 0.000 0.509 69 K N 0.412 120.800 120.400 -0.021 0.000 2.160 69 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 69 K C 1.229 177.733 176.600 -0.161 0.000 1.047 69 K CA 1.164 57.347 56.287 -0.174 0.000 0.930 69 K CB 0.005 32.066 32.500 -0.732 0.000 0.720 69 K HN 0.129 nan 8.250 nan 0.000 0.450 70 Q N 0.804 120.538 119.800 -0.110 0.000 2.378 70 Q HA 0.045 4.385 4.340 -0.001 0.000 0.205 70 Q C 0.193 176.181 176.000 -0.021 0.000 0.954 70 Q CA 0.250 56.008 55.803 -0.074 0.000 0.901 70 Q CB -0.186 28.517 28.738 -0.059 0.000 0.981 70 Q HN 0.347 nan 8.270 nan 0.000 0.483 71 N N 1.947 120.657 118.700 0.016 0.000 2.452 71 N HA 0.011 4.750 4.740 -0.001 0.000 0.266 71 N C -2.016 173.531 175.510 0.062 0.000 1.175 71 N CA -1.436 51.640 53.050 0.044 0.000 0.945 71 N CB 1.407 39.933 38.487 0.067 0.000 1.063 71 N HN -0.152 nan 8.380 nan 0.000 0.472 72 P HA -0.142 nan 4.420 nan 0.000 0.224 72 P C 1.183 178.513 177.300 0.049 0.000 1.142 72 P CA 0.787 63.904 63.100 0.028 0.000 0.778 72 P CB 0.217 31.927 31.700 0.016 0.000 0.764 73 V N -5.729 114.238 119.914 0.089 0.000 3.573 73 V HA 0.004 4.124 4.120 -0.001 0.000 0.270 73 V C 1.475 177.688 176.094 0.198 0.000 1.221 73 V CA 1.190 63.560 62.300 0.117 0.000 1.163 73 V CB -1.145 30.751 31.823 0.122 0.000 0.847 73 V HN 0.071 nan 8.190 nan 0.000 0.468 74 Y N 0.095 120.431 120.300 0.060 0.000 2.728 74 Y HA 0.537 5.087 4.550 -0.001 0.000 0.267 74 Y C 2.378 178.333 175.900 0.092 0.000 1.169 74 Y CA 0.430 58.589 58.100 0.097 0.000 1.168 74 Y CB 0.079 38.615 38.460 0.127 0.000 1.370 74 Y HN 0.099 nan 8.280 nan 0.000 0.482 75 A N 1.832 124.673 122.820 0.035 0.000 1.935 75 A HA -0.313 4.007 4.320 -0.001 0.000 0.224 75 A C -0.279 177.225 177.584 -0.134 0.000 1.324 75 A CA 2.857 54.871 52.037 -0.038 0.000 0.686 75 A CB -2.159 16.824 19.000 -0.030 0.000 0.837 75 A HN 0.480 nan 8.150 nan 0.000 0.481 76 P HA -0.093 nan 4.420 nan 0.000 0.220 76 P C 0.823 177.995 177.300 -0.213 0.000 1.144 76 P CA 0.930 63.932 63.100 -0.164 0.000 0.800 76 P CB -0.084 31.540 31.700 -0.126 0.000 0.772 77 L N -3.642 117.383 121.223 -0.331 0.000 2.700 77 L HA 0.160 4.500 4.340 -0.001 0.000 0.234 77 L C 0.446 177.312 176.870 -0.007 0.000 1.156 77 L CA -0.580 54.125 54.840 -0.225 0.000 0.946 77 L CB -0.372 41.394 42.059 -0.489 0.000 1.216 77 L HN -0.082 nan 8.230 nan 0.000 0.493 78 Y N 1.148 121.280 120.300 -0.281 0.000 2.640 78 Y HA 0.119 4.669 4.550 0.000 0.000 0.355 78 Y C -0.336 175.437 175.900 -0.211 0.000 1.088 78 Y CA -0.411 57.667 58.100 -0.036 0.000 1.443 78 Y CB -0.330 38.123 38.460 -0.012 0.000 1.224 78 Y HN 0.003 nan 8.280 nan 0.000 0.516 79 F N 8.235 128.077 119.950 -0.180 0.000 2.627 79 F HA 0.302 4.829 4.527 0.000 0.000 0.329 79 F C -1.523 173.974 175.800 -0.505 0.000 1.378 79 F CA -1.855 56.015 58.000 -0.218 0.000 1.134 79 F CB 0.537 39.599 39.000 0.104 0.000 1.229 79 F HN 0.386 nan 8.300 nan 0.000 0.537 80 P HA -0.267 nan 4.420 nan 0.000 0.215 80 P C 1.513 178.486 177.300 -0.544 0.000 1.157 80 P CA 1.629 63.993 63.100 -1.228 0.000 0.874 80 P CB 0.331 31.389 31.700 -1.069 0.000 0.790 81 E N 0.079 120.096 120.200 -0.305 0.000 2.153 81 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 81 E C 1.552 178.080 176.600 -0.120 0.000 0.988 81 E CA 1.209 57.516 56.400 -0.155 0.000 0.811 81 E CB 0.014 29.659 29.700 -0.093 0.000 0.746 81 E HN 0.254 nan 8.360 nan 0.000 0.466 82 E N -0.406 119.726 120.200 -0.112 0.000 2.216 82 E HA 0.051 4.401 4.350 -0.001 0.000 0.192 82 E C 1.837 178.370 176.600 -0.112 0.000 0.973 82 E CA 0.430 56.731 56.400 -0.164 0.000 0.851 82 E CB 0.267 29.765 29.700 -0.336 0.000 0.804 82 E HN 0.228 nan 8.360 nan 0.000 0.477 83 L N -0.459 120.699 121.223 -0.108 0.000 2.349 83 L HA 0.164 4.504 4.340 -0.001 0.000 0.200 83 L C 0.537 177.417 176.870 0.017 0.000 1.064 83 L CA -0.016 54.772 54.840 -0.086 0.000 0.821 83 L CB -0.250 41.540 42.059 -0.448 0.000 1.027 83 L HN 0.130 nan 8.230 nan 0.000 0.476 84 H N 1.483 120.473 119.070 -0.132 0.000 3.152 84 H HA -0.047 4.508 4.556 -0.001 0.000 0.319 84 H C 0.455 175.762 175.328 -0.035 0.000 0.994 84 H CA -0.272 55.793 56.048 0.028 0.000 1.370 84 H CB 0.914 30.703 29.762 0.045 0.000 1.322 84 H HN 0.139 nan 8.280 nan 0.000 0.590 85 R N 3.101 123.647 120.500 0.077 0.000 2.307 85 R HA -0.023 4.317 4.340 -0.001 0.000 0.200 85 R C 2.133 178.404 176.300 -0.049 0.000 0.893 85 R CA 0.050 56.051 56.100 -0.165 0.000 1.042 85 R CB -0.142 29.823 30.300 -0.559 0.000 1.059 85 R HN 0.569 nan 8.270 nan 0.000 0.530 86 R N 1.988 122.519 120.500 0.052 0.000 2.112 86 R HA -0.157 4.183 4.340 -0.001 0.000 0.242 86 R C 1.979 178.346 176.300 0.111 0.000 1.137 86 R CA 2.260 58.416 56.100 0.093 0.000 0.944 86 R CB -0.623 29.735 30.300 0.097 0.000 0.857 86 R HN 0.145 nan 8.270 nan 0.000 0.435 87 A N 0.235 123.102 122.820 0.078 0.000 1.908 87 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 87 A C 2.467 180.056 177.584 0.008 0.000 1.181 87 A CA 1.941 54.012 52.037 0.056 0.000 0.627 87 A CB -1.175 17.846 19.000 0.036 0.000 0.818 87 A HN 0.603 nan 8.150 nan 0.000 0.445 88 A N -0.504 122.295 122.820 -0.035 0.000 1.933 88 A HA -0.008 4.312 4.320 -0.001 0.000 0.218 88 A C 2.149 179.718 177.584 -0.026 0.000 1.175 88 A CA 1.442 53.441 52.037 -0.063 0.000 0.628 88 A CB -0.555 18.356 19.000 -0.149 0.000 0.814 88 A HN 0.470 nan 8.150 nan 0.000 0.444 89 L N -0.781 120.448 121.223 0.009 0.000 2.141 89 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 89 L C 2.512 179.282 176.870 -0.166 0.000 1.094 89 L CA 1.309 56.147 54.840 -0.004 0.000 0.763 89 L CB -0.431 41.685 42.059 0.094 0.000 0.908 89 L HN 0.479 nan 8.230 nan 0.000 0.437 90 E N -0.412 119.701 120.200 -0.145 0.000 2.106 90 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 90 E C 2.206 178.577 176.600 -0.381 0.000 0.984 90 E CA 0.906 57.075 56.400 -0.385 0.000 0.806 90 E CB -0.000 29.699 29.700 -0.002 0.000 0.750 90 E HN 0.547 nan 8.360 nan 0.000 0.458 91 Q N 0.475 120.179 119.800 -0.160 0.000 2.079 91 Q HA -0.171 4.169 4.340 -0.001 0.000 0.200 91 Q C 1.605 177.546 176.000 -0.099 0.000 0.974 91 Q CA 1.142 56.884 55.803 -0.102 0.000 0.840 91 Q CB 0.068 28.770 28.738 -0.061 0.000 0.898 91 Q HN 0.216 nan 8.270 nan 0.000 0.430 92 D N -0.073 120.284 120.400 -0.072 0.000 2.144 92 D HA -0.110 4.530 4.640 -0.001 0.000 0.200 92 D C 1.826 178.202 176.300 0.127 0.000 0.978 92 D CA 0.947 55.010 54.000 0.105 0.000 0.833 92 D CB 0.032 40.956 40.800 0.207 0.000 0.961 92 D HN 0.171 nan 8.370 nan 0.000 0.470 93 M N 0.470 119.899 119.600 -0.285 0.000 2.117 93 M HA -0.034 4.446 4.480 -0.001 0.000 0.262 93 M C 2.258 178.311 176.300 -0.413 0.000 1.065 93 M CA 0.742 55.749 55.300 -0.487 0.000 1.114 93 M CB -1.085 30.564 32.600 -1.586 0.000 1.361 93 M HN -0.043 nan 8.290 nan 0.000 0.408 94 A N -0.655 121.843 122.820 -0.536 0.000 1.969 94 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 94 A C 2.097 179.721 177.584 0.067 0.000 1.169 94 A CA 1.093 53.093 52.037 -0.062 0.000 0.635 94 A CB -0.917 18.119 19.000 0.061 0.000 0.810 94 A HN 0.430 nan 8.150 nan 0.000 0.445 95 F N -1.138 118.730 119.950 -0.137 0.000 2.128 95 F HA -0.075 4.451 4.527 -0.001 0.000 0.295 95 F C 1.874 177.512 175.800 -0.269 0.000 1.100 95 F CA 1.515 59.370 58.000 -0.243 0.000 1.260 95 F CB -0.325 38.439 39.000 -0.393 0.000 1.009 95 F HN 0.364 nan 8.300 nan 0.000 0.476 96 W N -1.747 119.541 121.300 -0.020 0.000 2.494 96 W HA -0.050 4.610 4.660 -0.001 0.000 0.286 96 W C 1.568 177.884 176.519 -0.338 0.000 1.218 96 W CA 0.697 57.905 57.345 -0.229 0.000 1.313 96 W CB -0.527 28.835 29.460 -0.164 0.000 1.105 96 W HN -0.052 nan 8.180 nan 0.000 0.561 97 Y N 0.045 120.473 120.300 0.214 0.000 2.458 97 Y HA 0.404 4.954 4.550 -0.000 0.000 0.256 97 Y C 1.416 177.426 175.900 0.185 0.000 1.159 97 Y CA 0.358 58.579 58.100 0.200 0.000 1.261 97 Y CB -0.022 38.591 38.460 0.254 0.000 1.119 97 Y HN -0.057 nan 8.280 nan 0.000 0.524 98 G N 0.583 109.525 108.800 0.237 0.000 2.760 98 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.246 98 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.246 98 G C -2.024 173.044 174.900 0.280 0.000 1.359 98 G CA -0.571 44.644 45.100 0.191 0.000 0.861 98 G HN 0.069 nan 8.290 nan 0.000 0.541 99 P HA -0.052 nan 4.420 nan 0.000 0.216 99 P C 0.789 177.934 177.300 -0.259 0.000 1.153 99 P CA 1.865 64.938 63.100 -0.044 0.000 0.858 99 P CB -0.143 31.444 31.700 -0.188 0.000 0.789 100 H N -1.180 117.921 119.070 0.052 0.000 2.579 100 H HA 0.080 4.636 4.556 -0.001 0.000 0.289 100 H C 1.197 176.500 175.328 -0.042 0.000 1.270 100 H CA -0.516 55.486 56.048 -0.077 0.000 1.060 100 H CB -1.142 28.594 29.762 -0.044 0.000 1.554 100 H HN 0.406 nan 8.280 nan 0.000 0.515 101 W N 0.065 121.389 121.300 0.040 0.000 2.425 101 W HA -0.127 4.533 4.660 -0.000 0.000 0.277 101 W C 1.124 177.568 176.519 -0.124 0.000 1.231 101 W CA 0.405 57.750 57.345 -0.000 0.000 1.248 101 W CB -0.429 29.046 29.460 0.025 0.000 1.117 101 W HN 0.340 nan 8.180 nan 0.000 0.568 102 Q N 1.623 120.955 119.800 -0.781 0.000 2.181 102 Q HA -0.211 4.129 4.340 -0.001 0.000 0.205 102 Q C 1.997 177.843 176.000 -0.257 0.000 0.980 102 Q CA 2.712 58.066 55.803 -0.748 0.000 0.862 102 Q CB -0.061 28.091 28.738 -0.977 0.000 0.905 102 Q HN 0.366 nan 8.270 nan 0.000 0.429 103 E N -2.011 118.093 120.200 -0.159 0.000 2.501 103 E HA 0.168 4.518 4.350 -0.001 0.000 0.200 103 E C 0.600 177.191 176.600 -0.016 0.000 1.016 103 E CA 0.552 56.913 56.400 -0.065 0.000 0.921 103 E CB 0.880 30.552 29.700 -0.047 0.000 1.034 103 E HN 0.318 nan 8.360 nan 0.000 0.468 104 A N 1.594 124.405 122.820 -0.015 0.000 2.211 104 A HA 0.261 4.581 4.320 -0.001 0.000 0.208 104 A C 1.301 178.811 177.584 -0.123 0.000 1.250 104 A CA -0.344 51.698 52.037 0.008 0.000 0.935 104 A CB -0.179 18.898 19.000 0.127 0.000 0.982 104 A HN 0.312 nan 8.150 nan 0.000 0.490 105 I N -0.113 120.285 120.570 -0.287 0.000 2.696 105 I HA 0.383 4.553 4.170 -0.001 0.000 0.284 105 I C -2.189 173.897 176.117 -0.050 0.000 1.129 105 I CA -1.654 59.380 61.300 -0.444 0.000 1.410 105 I CB 0.344 38.089 38.000 -0.426 0.000 1.399 105 I HN 0.018 nan 8.210 nan 0.000 0.579 106 P HA 0.146 nan 4.420 nan 0.000 0.276 106 P C -1.462 176.018 177.300 0.300 0.000 1.252 106 P CA -0.025 63.164 63.100 0.148 0.000 0.802 106 P CB 0.850 32.626 31.700 0.127 0.000 1.035 107 Y N 0.920 121.236 120.300 0.026 0.000 2.544 107 Y HA 0.195 4.745 4.550 -0.000 0.000 0.347 107 Y C 0.047 175.894 175.900 -0.088 0.000 1.089 107 Y CA -0.922 57.109 58.100 -0.114 0.000 1.230 107 Y CB -0.172 38.147 38.460 -0.236 0.000 1.101 107 Y HN 0.405 nan 8.280 nan 0.000 0.641 108 T N 1.728 116.231 114.554 -0.086 0.000 2.903 108 T HA 0.173 4.522 4.350 -0.001 0.000 0.314 108 T C -1.786 172.744 174.700 -0.284 0.000 1.078 108 T CA -1.118 60.893 62.100 -0.148 0.000 1.114 108 T CB 1.459 70.280 68.868 -0.078 0.000 0.987 108 T HN 0.299 nan 8.240 nan 0.000 0.548 109 P HA -0.117 nan 4.420 nan 0.000 0.215 109 P C 1.742 178.944 177.300 -0.164 0.000 1.157 109 P CA 1.911 64.882 63.100 -0.215 0.000 0.874 109 P CB -0.333 31.281 31.700 -0.143 0.000 0.790 110 A N -1.174 121.580 122.820 -0.110 0.000 1.940 110 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 110 A C 2.224 179.788 177.584 -0.033 0.000 1.176 110 A CA 2.485 54.492 52.037 -0.049 0.000 0.631 110 A CB -1.907 17.049 19.000 -0.074 0.000 0.814 110 A HN 0.181 nan 8.150 nan 0.000 0.446 111 T N 0.162 114.657 114.554 -0.098 0.000 2.708 111 T HA -0.185 4.165 4.350 -0.001 0.000 0.266 111 T C 2.044 176.694 174.700 -0.084 0.000 1.037 111 T CA 1.731 63.792 62.100 -0.065 0.000 1.146 111 T CB -0.303 68.535 68.868 -0.049 0.000 0.865 111 T HN 0.663 nan 8.240 nan 0.000 0.435 112 Q N 0.019 119.629 119.800 -0.316 0.000 2.096 112 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 112 Q C 2.175 178.180 176.000 0.009 0.000 0.982 112 Q CA 1.482 57.117 55.803 -0.279 0.000 0.850 112 Q CB -0.331 28.133 28.738 -0.457 0.000 0.901 112 Q HN 0.709 nan 8.270 nan 0.000 0.422 113 H N -0.757 118.256 119.070 -0.095 0.000 2.352 113 H HA -0.209 4.346 4.556 -0.001 0.000 0.299 113 H C 1.962 177.303 175.328 0.022 0.000 1.097 113 H CA 1.192 57.214 56.048 -0.044 0.000 1.311 113 H CB 0.125 29.845 29.762 -0.070 0.000 1.377 113 H HN 0.247 nan 8.280 nan 0.000 0.504 114 Y N 1.094 121.324 120.300 -0.117 0.000 2.145 114 Y HA -0.196 4.354 4.550 -0.001 0.000 0.286 114 Y C 2.561 178.353 175.900 -0.179 0.000 1.145 114 Y CA 1.277 59.254 58.100 -0.205 0.000 1.148 114 Y CB -0.647 37.695 38.460 -0.196 0.000 0.981 114 Y HN 0.037 nan 8.280 nan 0.000 0.507 115 V N 0.604 120.563 119.914 0.075 0.000 2.407 115 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 115 V C 2.474 178.585 176.094 0.027 0.000 1.055 115 V CA 2.188 64.474 62.300 -0.025 0.000 1.049 115 V CB -0.647 31.233 31.823 0.096 0.000 0.662 115 V HN 0.290 nan 8.190 nan 0.000 0.455 116 K N 0.239 120.703 120.400 0.106 0.000 2.026 116 K HA -0.261 4.059 4.320 -0.001 0.000 0.208 116 K C 2.410 179.054 176.600 0.074 0.000 1.048 116 K CA 1.750 58.116 56.287 0.133 0.000 0.929 116 K CB -0.137 32.447 32.500 0.139 0.000 0.713 116 K HN 0.205 nan 8.250 nan 0.000 0.439 117 R N 1.362 121.869 120.500 0.012 0.000 2.083 117 R HA -0.058 4.282 4.340 -0.001 0.000 0.237 117 R C 2.214 178.452 176.300 -0.104 0.000 1.137 117 R CA 1.429 57.506 56.100 -0.038 0.000 0.951 117 R CB -0.889 29.345 30.300 -0.111 0.000 0.851 117 R HN 0.291 nan 8.270 nan 0.000 0.434 118 L N -0.298 120.806 121.223 -0.198 0.000 2.013 118 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 118 L C 2.513 179.209 176.870 -0.290 0.000 1.073 118 L CA 1.777 56.396 54.840 -0.369 0.000 0.753 118 L CB -0.722 41.058 42.059 -0.466 0.000 0.890 118 L HN 0.401 nan 8.230 nan 0.000 0.432 119 H N -0.314 118.714 119.070 -0.070 0.000 2.389 119 H HA -0.129 4.427 4.556 0.000 0.000 0.299 119 H C 2.207 177.525 175.328 -0.017 0.000 1.081 119 H CA 1.251 57.274 56.048 -0.042 0.000 1.345 119 H CB 0.002 29.750 29.762 -0.024 0.000 1.393 119 H HN 0.462 nan 8.280 nan 0.000 0.520 120 E N 0.129 120.395 120.200 0.109 0.000 2.031 120 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 120 E C 2.447 179.132 176.600 0.142 0.000 0.994 120 E CA 1.211 57.682 56.400 0.118 0.000 0.800 120 E CB 0.085 29.866 29.700 0.135 0.000 0.752 120 E HN 0.090 nan 8.360 nan 0.000 0.447 121 V N 0.683 120.670 119.914 0.122 0.000 2.261 121 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 121 V C 2.343 178.483 176.094 0.077 0.000 1.047 121 V CA 2.071 64.464 62.300 0.156 0.000 1.015 121 V CB -1.000 30.868 31.823 0.075 0.000 0.642 121 V HN 0.457 nan 8.190 nan 0.000 0.446 122 G N -0.471 108.332 108.800 0.005 0.000 2.432 122 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.219 122 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.219 122 G C 1.500 176.407 174.900 0.011 0.000 1.135 122 G CA 0.982 46.077 45.100 -0.008 0.000 0.767 122 G HN 0.613 nan 8.290 nan 0.000 0.550 123 G N -0.893 107.920 108.800 0.021 0.000 2.545 123 G HA2 0.164 4.124 3.960 -0.001 0.000 0.212 123 G HA3 0.164 4.124 3.960 -0.001 0.000 0.212 123 G C 1.467 176.328 174.900 -0.064 0.000 1.144 123 G CA 1.462 46.560 45.100 -0.004 0.000 0.813 123 G HN 0.375 nan 8.290 nan 0.000 0.531 124 T N -0.683 113.792 114.554 -0.132 0.000 2.969 124 T HA 0.198 4.548 4.350 -0.001 0.000 0.258 124 T C 0.396 174.764 174.700 -0.553 0.000 0.962 124 T CA -0.053 61.834 62.100 -0.355 0.000 0.903 124 T CB 0.272 68.836 68.868 -0.507 0.000 1.177 124 T HN 0.319 nan 8.240 nan 0.000 0.511 125 H N 1.352 120.442 119.070 0.033 0.000 2.535 125 H HA 0.232 4.789 4.556 0.000 0.000 0.232 125 H C -2.040 173.319 175.328 0.052 0.000 1.405 125 H CA -1.625 54.449 56.048 0.043 0.000 1.224 125 H CB 0.716 30.507 29.762 0.049 0.000 1.763 125 H HN 0.186 nan 8.280 nan 0.000 0.529 126 P HA -0.212 nan 4.420 nan 0.000 0.220 126 P C 1.386 178.764 177.300 0.130 0.000 1.144 126 P CA 1.222 64.375 63.100 0.088 0.000 0.800 126 P CB 0.392 32.125 31.700 0.055 0.000 0.772 127 E N 0.532 120.813 120.200 0.136 0.000 2.347 127 E HA -0.098 4.252 4.350 -0.001 0.000 0.196 127 E C 1.826 178.518 176.600 0.153 0.000 1.008 127 E CA 0.706 57.189 56.400 0.138 0.000 0.852 127 E CB -0.973 28.794 29.700 0.111 0.000 0.783 127 E HN 0.353 nan 8.360 nan 0.000 0.505 128 L N 0.146 121.471 121.223 0.170 0.000 2.529 128 L HA 0.074 4.414 4.340 -0.001 0.000 0.223 128 L C 2.226 179.232 176.870 0.227 0.000 1.113 128 L CA -0.183 54.760 54.840 0.172 0.000 0.861 128 L CB -0.221 41.935 42.059 0.161 0.000 1.012 128 L HN 0.070 nan 8.230 nan 0.000 0.461 129 L N 0.319 121.668 121.223 0.210 0.000 2.089 129 L HA -0.213 4.127 4.340 -0.001 0.000 0.213 129 L C 2.413 179.461 176.870 0.296 0.000 1.079 129 L CA 1.615 56.570 54.840 0.191 0.000 0.758 129 L CB -0.539 41.535 42.059 0.024 0.000 0.891 129 L HN 0.085 nan 8.230 nan 0.000 0.433 130 V N -0.573 119.556 119.914 0.357 0.000 2.720 130 V HA -0.200 3.920 4.120 -0.001 0.000 0.256 130 V C 2.458 178.749 176.094 0.328 0.000 1.082 130 V CA 1.525 64.075 62.300 0.417 0.000 1.101 130 V CB -0.482 31.529 31.823 0.313 0.000 0.693 130 V HN 0.559 nan 8.190 nan 0.000 0.479 131 A N -1.469 121.484 122.820 0.222 0.000 1.968 131 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 131 A C 2.044 179.686 177.584 0.097 0.000 1.169 131 A CA 1.522 53.633 52.037 0.123 0.000 0.638 131 A CB -0.679 18.315 19.000 -0.011 0.000 0.812 131 A HN 0.753 nan 8.150 nan 0.000 0.446 132 H N -0.953 118.228 119.070 0.185 0.000 2.448 132 H HA 0.151 4.707 4.556 -0.000 0.000 0.292 132 H C 2.505 177.885 175.328 0.087 0.000 1.035 132 H CA 1.036 57.148 56.048 0.107 0.000 1.349 132 H CB -0.091 29.693 29.762 0.037 0.000 1.425 132 H HN 0.535 nan 8.280 nan 0.000 0.539 133 A N 1.037 124.063 122.820 0.343 0.000 1.930 133 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 133 A C 2.225 180.037 177.584 0.380 0.000 1.175 133 A CA 1.274 53.560 52.037 0.415 0.000 0.627 133 A CB -0.904 18.581 19.000 0.808 0.000 0.815 133 A HN 0.437 nan 8.150 nan 0.000 0.443 134 Y N 1.296 121.775 120.300 0.300 0.000 2.049 134 Y HA -0.228 4.321 4.550 -0.001 0.000 0.277 134 Y C 2.622 178.605 175.900 0.137 0.000 1.143 134 Y CA 2.574 60.821 58.100 0.245 0.000 1.115 134 Y CB -1.000 37.593 38.460 0.221 0.000 0.975 134 Y HN 0.282 nan 8.280 nan 0.000 0.487 135 T N 1.631 116.189 114.554 0.007 0.000 2.699 135 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 135 T C 1.939 176.511 174.700 -0.214 0.000 1.036 135 T CA 1.865 63.862 62.100 -0.172 0.000 1.147 135 T CB -0.167 68.639 68.868 -0.102 0.000 0.862 135 T HN 0.325 nan 8.240 nan 0.000 0.446 136 R N -0.456 119.945 120.500 -0.165 0.000 2.055 136 R HA 0.078 4.417 4.340 -0.001 0.000 0.221 136 R C 2.348 178.583 176.300 -0.109 0.000 1.154 136 R CA 1.091 57.066 56.100 -0.209 0.000 0.975 136 R CB -0.645 29.370 30.300 -0.475 0.000 0.869 136 R HN 0.431 nan 8.270 nan 0.000 0.437 137 Y N 0.824 121.172 120.300 0.079 0.000 2.286 137 Y HA -0.026 4.524 4.550 -0.001 0.000 0.293 137 Y C 2.259 178.058 175.900 -0.167 0.000 1.124 137 Y CA 0.279 58.380 58.100 0.001 0.000 1.178 137 Y CB -0.481 37.967 38.460 -0.020 0.000 1.010 137 Y HN -0.034 nan 8.280 nan 0.000 0.536 138 L N -0.354 120.818 121.223 -0.086 0.000 2.201 138 L HA -0.075 4.265 4.340 -0.001 0.000 0.212 138 L C 2.161 178.943 176.870 -0.147 0.000 1.105 138 L CA 1.768 56.499 54.840 -0.182 0.000 0.775 138 L CB -1.396 40.511 42.059 -0.253 0.000 0.913 138 L HN 0.363 nan 8.230 nan 0.000 0.440 139 G N -0.753 107.972 108.800 -0.124 0.000 2.394 139 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.214 139 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.214 139 G C 1.108 176.026 174.900 0.031 0.000 1.176 139 G CA 0.457 45.537 45.100 -0.034 0.000 0.786 139 G HN 0.324 nan 8.290 nan 0.000 0.533 140 D N 0.450 120.886 120.400 0.060 0.000 2.265 140 D HA -0.047 4.593 4.640 -0.001 0.000 0.208 140 D C 2.110 178.399 176.300 -0.019 0.000 0.977 140 D CA 0.493 54.552 54.000 0.098 0.000 0.871 140 D CB -0.067 40.850 40.800 0.195 0.000 0.925 140 D HN 0.299 nan 8.370 nan 0.000 0.485 141 L N -0.209 120.927 121.223 -0.144 0.000 2.628 141 L HA 0.141 4.481 4.340 -0.001 0.000 0.229 141 L C 1.313 178.120 176.870 -0.104 0.000 1.137 141 L CA 0.135 54.824 54.840 -0.252 0.000 0.909 141 L CB 0.305 42.184 42.059 -0.300 0.000 1.137 141 L HN -0.113 nan 8.230 nan 0.000 0.470 142 S N -0.919 114.765 115.700 -0.027 0.000 2.575 142 S HA 0.226 4.696 4.470 -0.001 0.000 0.230 142 S C 1.331 175.964 174.600 0.054 0.000 1.062 142 S CA 0.472 58.677 58.200 0.010 0.000 0.913 142 S CB 1.205 64.414 63.200 0.014 0.000 0.837 142 S HN 0.397 nan 8.310 nan 0.000 0.487 143 G N 0.775 109.632 108.800 0.095 0.000 4.956 143 G HA2 0.391 4.351 3.960 -0.001 0.000 0.263 143 G HA3 0.391 4.351 3.960 -0.001 0.000 0.263 143 G C 0.550 175.564 174.900 0.191 0.000 0.958 143 G CA 0.084 45.262 45.100 0.130 0.000 0.749 143 G HN 0.394 nan 8.290 nan 0.000 0.356 144 G N 0.440 109.379 108.800 0.232 0.000 3.379 144 G HA2 0.340 4.300 3.960 -0.001 0.000 0.253 144 G HA3 0.340 4.300 3.960 -0.001 0.000 0.253 144 G C 0.907 175.986 174.900 0.297 0.000 1.262 144 G CA 0.332 45.675 45.100 0.405 0.000 0.959 144 G HN 0.517 nan 8.290 nan 0.000 0.524 145 Q N -0.826 119.076 119.800 0.170 0.000 2.511 145 Q HA 0.177 4.517 4.340 -0.001 0.000 0.236 145 Q C 2.158 178.197 176.000 0.065 0.000 0.893 145 Q CA 0.214 56.078 55.803 0.101 0.000 0.947 145 Q CB 0.092 28.876 28.738 0.077 0.000 1.110 145 Q HN 0.195 nan 8.270 nan 0.000 0.591 146 V N 0.970 120.933 119.914 0.082 0.000 2.346 146 V HA -0.105 4.015 4.120 -0.001 0.000 0.244 146 V C 2.031 178.174 176.094 0.082 0.000 1.037 146 V CA 1.242 63.584 62.300 0.069 0.000 1.029 146 V CB -0.511 31.360 31.823 0.080 0.000 0.663 146 V HN 0.202 nan 8.190 nan 0.000 0.454 147 L N 0.086 121.391 121.223 0.137 0.000 2.217 147 L HA -0.092 4.248 4.340 -0.001 0.000 0.211 147 L C 2.531 179.448 176.870 0.079 0.000 1.107 147 L CA 1.477 56.461 54.840 0.240 0.000 0.783 147 L CB -0.555 41.662 42.059 0.263 0.000 0.919 147 L HN 0.294 nan 8.230 nan 0.000 0.442 148 K N 0.613 120.934 120.400 -0.133 0.000 2.026 148 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 148 K C 2.048 178.540 176.600 -0.178 0.000 1.048 148 K CA 1.419 57.479 56.287 -0.378 0.000 0.929 148 K CB 0.068 32.425 32.500 -0.240 0.000 0.713 148 K HN 0.197 nan 8.250 nan 0.000 0.439 149 K N 0.320 120.670 120.400 -0.083 0.000 2.211 149 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 149 K C 1.997 178.540 176.600 -0.096 0.000 1.050 149 K CA 0.758 57.001 56.287 -0.072 0.000 0.945 149 K CB 0.018 32.493 32.500 -0.040 0.000 0.732 149 K HN 0.209 nan 8.250 nan 0.000 0.451 150 I N 1.143 121.658 120.570 -0.092 0.000 2.252 150 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 150 I C 2.513 178.454 176.117 -0.293 0.000 1.102 150 I CA 1.070 62.252 61.300 -0.197 0.000 1.385 150 I CB -1.478 36.363 38.000 -0.264 0.000 1.064 150 I HN 0.043 nan 8.210 nan 0.000 0.414 151 A N 0.727 123.410 122.820 -0.229 0.000 1.865 151 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 151 A C 2.291 179.733 177.584 -0.237 0.000 1.191 151 A CA 1.654 53.527 52.037 -0.273 0.000 0.623 151 A CB -0.806 18.084 19.000 -0.183 0.000 0.826 151 A HN 0.494 nan 8.150 nan 0.000 0.444 152 Q N -0.679 119.022 119.800 -0.165 0.000 2.061 152 Q HA -0.240 4.100 4.340 -0.001 0.000 0.204 152 Q C 2.243 178.179 176.000 -0.106 0.000 0.984 152 Q CA 1.968 57.703 55.803 -0.112 0.000 0.846 152 Q CB -0.219 28.467 28.738 -0.087 0.000 0.902 152 Q HN 0.678 nan 8.270 nan 0.000 0.421 153 K N 0.327 120.655 120.400 -0.120 0.000 1.985 153 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 153 K C 2.125 178.652 176.600 -0.120 0.000 1.047 153 K CA 1.221 57.443 56.287 -0.109 0.000 0.932 153 K CB -0.260 32.171 32.500 -0.114 0.000 0.716 153 K HN 0.193 nan 8.250 nan 0.000 0.439 154 A N 0.952 123.668 122.820 -0.173 0.000 1.859 154 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 154 A C 2.006 179.516 177.584 -0.123 0.000 1.209 154 A CA 2.264 54.194 52.037 -0.179 0.000 0.639 154 A CB -0.528 18.304 19.000 -0.281 0.000 0.835 154 A HN 0.361 nan 8.150 nan 0.000 0.450 155 M N -1.506 118.021 119.600 -0.122 0.000 2.495 155 M HA 0.381 4.861 4.480 -0.001 0.000 0.237 155 M C 0.759 177.059 176.300 -0.000 0.000 1.131 155 M CA 0.577 55.854 55.300 -0.040 0.000 1.032 155 M CB 0.195 32.791 32.600 -0.006 0.000 1.513 155 M HN 0.743 nan 8.290 nan 0.000 0.488 156 A N 1.466 124.268 122.820 -0.030 0.000 2.734 156 A HA -0.158 4.161 4.320 -0.001 0.000 0.296 156 A C -0.299 177.285 177.584 -0.000 0.000 1.474 156 A CA 0.291 52.318 52.037 -0.018 0.000 0.735 156 A CB -2.415 16.579 19.000 -0.009 0.000 1.062 156 A HN 0.507 nan 8.150 nan 0.000 0.463 157 L N 0.298 121.515 121.223 -0.010 0.000 2.334 157 L HA 0.512 4.852 4.340 -0.001 0.000 0.277 157 L C -1.695 175.152 176.870 -0.038 0.000 1.075 157 L CA -2.281 52.553 54.840 -0.011 0.000 0.804 157 L CB 0.887 42.942 42.059 -0.006 0.000 1.174 157 L HN 0.232 nan 8.230 nan 0.000 0.438 158 P HA 0.054 nan 4.420 nan 0.000 0.266 158 P C 0.150 177.416 177.300 -0.056 0.000 1.195 158 P CA 0.018 63.087 63.100 -0.052 0.000 0.768 158 P CB 0.681 32.343 31.700 -0.064 0.000 0.838 159 S N 0.806 116.480 115.700 -0.043 0.000 2.447 159 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 159 S C 1.790 176.365 174.600 -0.041 0.000 1.006 159 S CA 1.325 59.502 58.200 -0.038 0.000 0.957 159 S CB -0.661 62.522 63.200 -0.029 0.000 0.773 159 S HN 0.672 nan 8.310 nan 0.000 0.507 160 S N 0.803 116.474 115.700 -0.049 0.000 2.419 160 S HA 0.103 4.573 4.470 -0.001 0.000 0.233 160 S C 1.745 176.303 174.600 -0.070 0.000 1.016 160 S CA 1.044 59.212 58.200 -0.054 0.000 0.974 160 S CB -0.535 62.631 63.200 -0.056 0.000 0.786 160 S HN 0.767 nan 8.310 nan 0.000 0.492 161 G N 0.170 108.917 108.800 -0.089 0.000 2.201 161 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.212 161 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.212 161 G C -0.358 174.427 174.900 -0.192 0.000 0.994 161 G CA -0.171 44.870 45.100 -0.098 0.000 0.644 161 G HN 0.526 nan 8.290 nan 0.000 0.508 162 E N 0.173 120.190 120.200 -0.304 0.000 2.480 162 E HA 0.424 4.774 4.350 -0.001 0.000 0.258 162 E C 1.371 177.356 176.600 -1.024 0.000 0.984 162 E CA 1.626 57.653 56.400 -0.622 0.000 0.930 162 E CB 0.357 29.680 29.700 -0.628 0.000 0.936 162 E HN 1.526 nan 8.360 nan 0.000 0.466 163 G N 2.599 110.756 108.800 -1.072 0.000 2.176 163 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.253 163 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.253 163 G C 0.445 175.466 174.900 0.203 0.000 0.979 163 G CA 0.211 44.892 45.100 -0.698 0.000 0.641 163 G HN 0.454 nan 8.290 nan 0.000 0.530 164 L N -0.208 121.080 121.223 0.108 0.000 3.358 164 L HA 0.507 4.847 4.340 -0.001 0.000 0.301 164 L C 2.344 179.385 176.870 0.284 0.000 1.276 164 L CA 0.399 55.472 54.840 0.388 0.000 1.028 164 L CB 0.203 42.429 42.059 0.277 0.000 1.421 164 L HN 0.228 nan 8.230 nan 0.000 0.604 165 A N 0.789 123.674 122.820 0.107 0.000 1.917 165 A HA -0.295 4.024 4.320 -0.001 0.000 0.219 165 A C 1.977 179.529 177.584 -0.053 0.000 1.182 165 A CA 1.899 53.934 52.037 -0.002 0.000 0.633 165 A CB -0.646 18.327 19.000 -0.045 0.000 0.819 165 A HN 0.489 nan 8.150 nan 0.000 0.448 166 F N -0.254 119.600 119.950 -0.161 0.000 2.147 166 F HA -0.226 4.300 4.527 -0.001 0.000 0.301 166 F C 1.480 176.971 175.800 -0.516 0.000 1.084 166 F CA 1.742 59.502 58.000 -0.400 0.000 1.268 166 F CB -0.363 38.342 39.000 -0.493 0.000 1.009 166 F HN 0.210 nan 8.300 nan 0.000 0.486 167 F N -0.068 119.787 119.950 -0.159 0.000 2.797 167 F HA 0.130 4.657 4.527 0.000 0.000 0.302 167 F C 0.791 176.486 175.800 -0.175 0.000 1.130 167 F CA 0.260 58.169 58.000 -0.152 0.000 1.387 167 F CB -0.613 38.446 39.000 0.099 0.000 1.107 167 F HN -0.284 nan 8.300 nan 0.000 0.577 168 T N -0.367 114.073 114.554 -0.190 0.000 2.855 168 T HA 0.434 4.784 4.350 -0.001 0.000 0.281 168 T C -0.802 173.633 174.700 -0.442 0.000 1.007 168 T CA -0.302 61.710 62.100 -0.145 0.000 1.009 168 T CB 1.333 70.157 68.868 -0.073 0.000 0.983 168 T HN -0.194 nan 8.240 nan 0.000 0.455 169 F N 3.195 123.074 119.950 -0.117 0.000 2.453 169 F HA 0.312 4.839 4.527 -0.001 0.000 0.358 169 F C -1.358 174.360 175.800 -0.138 0.000 1.129 169 F CA -2.250 55.654 58.000 -0.161 0.000 1.200 169 F CB 1.391 40.268 39.000 -0.206 0.000 1.431 169 F HN 0.404 nan 8.300 nan 0.000 0.503 170 P HA -0.136 nan 4.420 nan 0.000 0.219 170 P C 1.013 178.293 177.300 -0.034 0.000 1.146 170 P CA 1.165 64.244 63.100 -0.034 0.000 0.808 170 P CB 0.395 32.060 31.700 -0.058 0.000 0.779 171 S N -0.742 114.929 115.700 -0.049 0.000 2.575 171 S HA 0.198 4.668 4.470 -0.001 0.000 0.215 171 S C 0.957 175.487 174.600 -0.117 0.000 0.966 171 S CA -0.048 58.109 58.200 -0.071 0.000 0.911 171 S CB -0.216 62.935 63.200 -0.081 0.000 0.780 171 S HN 0.132 nan 8.310 nan 0.000 0.514 172 I N 1.702 122.198 120.570 -0.123 0.000 2.382 172 I HA 0.259 4.429 4.170 -0.001 0.000 0.286 172 I C -0.063 176.000 176.117 -0.091 0.000 1.002 172 I CA -0.549 60.629 61.300 -0.204 0.000 1.135 172 I CB 1.861 39.626 38.000 -0.390 0.000 1.288 172 I HN -0.098 nan 8.210 nan 0.000 0.448 173 D N 3.190 123.557 120.400 -0.055 0.000 2.106 173 D HA -0.080 4.559 4.640 -0.001 0.000 0.203 173 D C 0.727 177.017 176.300 -0.016 0.000 0.977 173 D CA 1.632 55.620 54.000 -0.021 0.000 0.844 173 D CB 0.054 40.853 40.800 -0.003 0.000 1.002 173 D HN 0.350 nan 8.370 nan 0.000 0.461 174 N N 0.607 119.304 118.700 -0.005 0.000 2.626 174 N HA 0.137 4.877 4.740 -0.001 0.000 0.242 174 N C -2.061 173.453 175.510 0.007 0.000 1.005 174 N CA -1.945 51.107 53.050 0.003 0.000 0.905 174 N CB 1.774 40.272 38.487 0.018 0.000 1.128 174 N HN -0.200 nan 8.380 nan 0.000 0.512 175 P HA -0.127 nan 4.420 nan 0.000 0.218 175 P C 0.923 178.213 177.300 -0.017 0.000 1.148 175 P CA 1.306 64.361 63.100 -0.075 0.000 0.822 175 P CB 0.356 31.966 31.700 -0.149 0.000 0.784 176 T N 0.198 114.746 114.554 -0.009 0.000 2.737 176 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 176 T C 1.950 176.654 174.700 0.007 0.000 1.038 176 T CA 1.606 63.704 62.100 -0.004 0.000 1.144 176 T CB -0.400 68.467 68.868 -0.001 0.000 0.866 176 T HN 0.215 nan 8.240 nan 0.000 0.434 177 K N 0.030 120.443 120.400 0.022 0.000 2.057 177 K HA -0.025 4.294 4.320 -0.001 0.000 0.206 177 K C 1.981 178.595 176.600 0.025 0.000 1.050 177 K CA 0.990 57.291 56.287 0.023 0.000 0.935 177 K CB -0.282 32.238 32.500 0.034 0.000 0.715 177 K HN 0.260 nan 8.250 nan 0.000 0.439 178 F N 1.882 121.779 119.950 -0.089 0.000 2.146 178 F HA -0.129 4.398 4.527 -0.001 0.000 0.298 178 F C 2.109 177.843 175.800 -0.111 0.000 1.096 178 F CA 1.597 59.523 58.000 -0.123 0.000 1.275 178 F CB -0.086 38.798 39.000 -0.192 0.000 1.008 178 F HN -0.070 nan 8.300 nan 0.000 0.480 179 K N -0.231 120.140 120.400 -0.048 0.000 2.103 179 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 179 K C 2.086 178.640 176.600 -0.077 0.000 1.048 179 K CA 1.585 57.820 56.287 -0.086 0.000 0.930 179 K CB -0.097 32.380 32.500 -0.039 0.000 0.716 179 K HN 0.286 nan 8.250 nan 0.000 0.444 180 Q N 0.640 120.399 119.800 -0.069 0.000 2.084 180 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 180 Q C 2.225 178.170 176.000 -0.091 0.000 0.978 180 Q CA 1.082 56.855 55.803 -0.051 0.000 0.844 180 Q CB -0.480 28.238 28.738 -0.034 0.000 0.898 180 Q HN 0.310 nan 8.270 nan 0.000 0.426 181 L N -0.059 121.059 121.223 -0.175 0.000 1.989 181 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 181 L C 2.353 179.075 176.870 -0.247 0.000 1.071 181 L CA 1.795 56.503 54.840 -0.219 0.000 0.749 181 L CB -0.955 40.908 42.059 -0.327 0.000 0.890 181 L HN 0.138 nan 8.230 nan 0.000 0.431 182 Y N 0.314 120.284 120.300 -0.550 0.000 2.165 182 Y HA -0.286 4.263 4.550 -0.001 0.000 0.286 182 Y C 2.731 178.532 175.900 -0.163 0.000 1.155 182 Y CA 2.020 59.855 58.100 -0.442 0.000 1.164 182 Y CB -0.128 38.011 38.460 -0.535 0.000 0.978 182 Y HN 0.169 nan 8.280 nan 0.000 0.513 183 R N -0.332 120.203 120.500 0.060 0.000 2.083 183 R HA -0.211 4.129 4.340 -0.001 0.000 0.237 183 R C 2.510 178.789 176.300 -0.034 0.000 1.137 183 R CA 1.267 57.400 56.100 0.055 0.000 0.951 183 R CB -0.815 29.520 30.300 0.059 0.000 0.851 183 R HN 0.446 nan 8.270 nan 0.000 0.434 184 A N 1.130 123.917 122.820 -0.055 0.000 1.883 184 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 184 A C 2.167 179.704 177.584 -0.079 0.000 1.186 184 A CA 1.600 53.602 52.037 -0.058 0.000 0.624 184 A CB -0.415 18.554 19.000 -0.053 0.000 0.822 184 A HN 0.103 nan 8.150 nan 0.000 0.444 185 R N -0.584 119.846 120.500 -0.117 0.000 2.081 185 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 185 R C 2.199 178.406 176.300 -0.155 0.000 1.131 185 R CA 1.986 58.011 56.100 -0.125 0.000 0.960 185 R CB -0.693 29.532 30.300 -0.125 0.000 0.856 185 R HN 0.637 nan 8.270 nan 0.000 0.436 186 M N 0.222 119.697 119.600 -0.208 0.000 2.202 186 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 186 M C 0.504 176.755 176.300 -0.082 0.000 1.063 186 M CA 1.787 56.992 55.300 -0.159 0.000 1.097 186 M CB -0.050 32.486 32.600 -0.106 0.000 1.382 186 M HN 0.067 nan 8.290 nan 0.000 0.413 187 N N -0.088 118.572 118.700 -0.067 0.000 2.461 187 N HA -0.013 4.726 4.740 -0.001 0.000 0.188 187 N C 1.275 176.759 175.510 -0.042 0.000 1.134 187 N CA 1.363 54.385 53.050 -0.047 0.000 0.878 187 N CB -0.141 38.323 38.487 -0.038 0.000 0.972 187 N HN 0.573 nan 8.380 nan 0.000 0.456 188 T N -2.765 111.759 114.554 -0.050 0.000 3.069 188 T HA 0.247 4.597 4.350 -0.001 0.000 0.252 188 T C 0.830 175.509 174.700 -0.035 0.000 1.053 188 T CA -0.232 61.843 62.100 -0.040 0.000 0.964 188 T CB 0.148 68.990 68.868 -0.043 0.000 1.005 188 T HN -0.063 nan 8.240 nan 0.000 0.532 189 L N 2.090 123.291 121.223 -0.037 0.000 2.461 189 L HA 0.264 4.604 4.340 -0.001 0.000 0.272 189 L C 0.815 177.679 176.870 -0.009 0.000 1.197 189 L CA -0.391 54.436 54.840 -0.022 0.000 0.836 189 L CB 0.464 42.514 42.059 -0.015 0.000 1.105 189 L HN 0.351 nan 8.230 nan 0.000 0.477 190 E N 2.545 122.745 120.200 0.000 0.000 2.351 190 E HA 0.114 4.464 4.350 -0.001 0.000 0.266 190 E C -0.838 175.768 176.600 0.010 0.000 1.031 190 E CA -0.365 56.038 56.400 0.005 0.000 0.911 190 E CB 0.696 30.403 29.700 0.010 0.000 0.986 190 E HN 0.268 nan 8.360 nan 0.000 0.446 191 M N 3.614 123.217 119.600 0.005 0.000 2.395 191 M HA 0.291 4.770 4.480 -0.001 0.000 0.307 191 M C -1.021 175.284 176.300 0.009 0.000 1.091 191 M CA -0.479 54.825 55.300 0.007 0.000 0.919 191 M CB 2.167 34.764 32.600 -0.004 0.000 1.662 191 M HN 0.487 nan 8.290 nan 0.000 0.440 192 T N 1.490 116.054 114.554 0.017 0.000 2.916 192 T HA 0.680 5.030 4.350 -0.001 0.000 0.292 192 T C -2.547 172.171 174.700 0.029 0.000 1.055 192 T CA -1.760 60.353 62.100 0.021 0.000 1.009 192 T CB 1.518 70.401 68.868 0.025 0.000 1.118 192 T HN 0.397 nan 8.240 nan 0.000 0.497 193 P HA -0.198 nan 4.420 nan 0.000 0.215 193 P C 1.623 178.983 177.300 0.099 0.000 1.163 193 P CA 1.129 64.263 63.100 0.058 0.000 0.894 193 P CB 0.101 31.838 31.700 0.062 0.000 0.791 194 E N -0.097 120.149 120.200 0.077 0.000 2.086 194 E HA -0.184 4.166 4.350 -0.001 0.000 0.200 194 E C 1.822 178.472 176.600 0.083 0.000 1.012 194 E CA 1.713 58.157 56.400 0.073 0.000 0.812 194 E CB -0.612 29.114 29.700 0.044 0.000 0.743 194 E HN 0.030 nan 8.360 nan 0.000 0.453 195 V N 1.316 121.269 119.914 0.065 0.000 2.407 195 V HA -0.158 3.962 4.120 -0.001 0.000 0.245 195 V C 2.676 178.804 176.094 0.057 0.000 1.041 195 V CA 1.798 64.135 62.300 0.061 0.000 1.040 195 V CB -0.495 31.358 31.823 0.051 0.000 0.671 195 V HN 0.239 nan 8.190 nan 0.000 0.455 196 K N -0.957 119.467 120.400 0.040 0.000 2.147 196 K HA -0.232 4.088 4.320 -0.001 0.000 0.205 196 K C 2.291 178.893 176.600 0.004 0.000 1.049 196 K CA 1.387 57.674 56.287 0.000 0.000 0.936 196 K CB -0.181 32.299 32.500 -0.034 0.000 0.722 196 K HN 0.480 nan 8.250 nan 0.000 0.446 197 H N 0.667 119.730 119.070 -0.012 0.000 2.326 197 H HA -0.012 4.544 4.556 -0.001 0.000 0.301 197 H C 2.111 177.429 175.328 -0.016 0.000 1.081 197 H CA 1.607 57.646 56.048 -0.015 0.000 1.334 197 H CB 0.264 30.020 29.762 -0.010 0.000 1.385 197 H HN 0.123 nan 8.280 nan 0.000 0.504 198 R N -0.334 120.257 120.500 0.151 0.000 2.092 198 R HA -0.069 4.270 4.340 -0.001 0.000 0.231 198 R C 2.592 178.920 176.300 0.048 0.000 1.119 198 R CA 0.976 57.120 56.100 0.072 0.000 0.970 198 R CB -0.132 30.194 30.300 0.044 0.000 0.864 198 R HN 0.076 nan 8.270 nan 0.000 0.440 199 V N 0.611 120.551 119.914 0.044 0.000 2.295 199 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 199 V C 2.516 178.608 176.094 -0.002 0.000 1.049 199 V CA 2.365 64.680 62.300 0.025 0.000 1.024 199 V CB -0.870 30.965 31.823 0.020 0.000 0.648 199 V HN 0.597 nan 8.190 nan 0.000 0.447 200 T N -1.493 113.051 114.554 -0.017 0.000 2.833 200 T HA -0.236 4.113 4.350 -0.001 0.000 0.269 200 T C 1.741 176.438 174.700 -0.004 0.000 1.054 200 T CA 1.715 63.793 62.100 -0.036 0.000 1.135 200 T CB -0.310 68.519 68.868 -0.066 0.000 0.869 200 T HN 0.418 nan 8.240 nan 0.000 0.466 201 E N 1.558 121.772 120.200 0.022 0.000 2.106 201 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 201 E C 2.124 178.724 176.600 -0.001 0.000 0.984 201 E CA 1.321 57.735 56.400 0.023 0.000 0.806 201 E CB -0.433 29.291 29.700 0.040 0.000 0.750 201 E HN 0.665 nan 8.360 nan 0.000 0.458 202 E N -0.374 119.820 120.200 -0.011 0.000 2.208 202 E HA 0.011 4.361 4.350 -0.001 0.000 0.193 202 E C 1.725 178.270 176.600 -0.092 0.000 0.988 202 E CA 1.123 57.497 56.400 -0.043 0.000 0.828 202 E CB -0.356 29.328 29.700 -0.027 0.000 0.763 202 E HN 0.287 nan 8.360 nan 0.000 0.478 203 A N 0.917 123.721 122.820 -0.028 0.000 1.969 203 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 203 A C 1.937 179.633 177.584 0.187 0.000 1.169 203 A CA 1.352 53.434 52.037 0.075 0.000 0.635 203 A CB -0.307 18.791 19.000 0.164 0.000 0.810 203 A HN 0.126 nan 8.150 nan 0.000 0.445 204 K N -0.732 119.718 120.400 0.084 0.000 2.155 204 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 204 K C 1.960 178.606 176.600 0.076 0.000 1.052 204 K CA 1.573 57.899 56.287 0.066 0.000 0.948 204 K CB -0.446 32.051 32.500 -0.004 0.000 0.728 204 K HN 0.451 nan 8.250 nan 0.000 0.448 205 T N 1.521 116.082 114.554 0.011 0.000 2.777 205 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 205 T C 2.065 176.710 174.700 -0.092 0.000 1.040 205 T CA 1.343 63.419 62.100 -0.040 0.000 1.141 205 T CB -0.205 68.629 68.868 -0.055 0.000 0.868 205 T HN 0.305 nan 8.240 nan 0.000 0.444 206 A N 0.806 123.558 122.820 -0.113 0.000 1.908 206 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 206 A C 1.989 179.453 177.584 -0.199 0.000 1.181 206 A CA 1.434 53.342 52.037 -0.215 0.000 0.627 206 A CB -1.032 17.806 19.000 -0.270 0.000 0.818 206 A HN 0.455 nan 8.150 nan 0.000 0.445 207 F N -0.912 118.962 119.950 -0.126 0.000 2.113 207 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 207 F C 2.074 177.813 175.800 -0.103 0.000 1.103 207 F CA 1.576 59.535 58.000 -0.068 0.000 1.248 207 F CB -0.377 38.620 39.000 -0.006 0.000 0.999 207 F HN 0.266 nan 8.300 nan 0.000 0.475 208 L N -0.030 121.241 121.223 0.078 0.000 2.046 208 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 208 L C 2.030 178.821 176.870 -0.133 0.000 1.077 208 L CA 1.673 56.509 54.840 -0.007 0.000 0.747 208 L CB -0.805 41.245 42.059 -0.015 0.000 0.896 208 L HN 0.118 nan 8.230 nan 0.000 0.432 209 L N -0.472 120.576 121.223 -0.291 0.000 2.079 209 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 209 L C 2.429 179.031 176.870 -0.448 0.000 1.081 209 L CA 1.344 55.892 54.840 -0.486 0.000 0.752 209 L CB -0.761 40.725 42.059 -0.953 0.000 0.896 209 L HN 0.437 nan 8.230 nan 0.000 0.433 210 N N 0.299 118.755 118.700 -0.406 0.000 2.062 210 N HA -0.144 4.596 4.740 -0.001 0.000 0.191 210 N C 1.983 177.265 175.510 -0.379 0.000 1.042 210 N CA 1.477 54.286 53.050 -0.402 0.000 0.845 210 N CB -0.113 38.232 38.487 -0.236 0.000 1.024 210 N HN 0.281 nan 8.380 nan 0.000 0.424 211 I N 1.865 122.403 120.570 -0.054 0.000 2.248 211 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 211 I C 2.050 178.176 176.117 0.014 0.000 1.107 211 I CA 1.307 62.672 61.300 0.109 0.000 1.373 211 I CB -0.207 37.868 38.000 0.126 0.000 1.055 211 I HN 0.205 nan 8.210 nan 0.000 0.418 212 E N 0.330 120.485 120.200 -0.075 0.000 2.106 212 E HA -0.241 4.109 4.350 -0.001 0.000 0.192 212 E C 2.108 178.638 176.600 -0.118 0.000 0.984 212 E CA 0.991 57.353 56.400 -0.063 0.000 0.806 212 E CB -0.124 29.544 29.700 -0.053 0.000 0.750 212 E HN 0.320 nan 8.360 nan 0.000 0.458 213 L N 0.265 121.334 121.223 -0.257 0.000 2.083 213 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 213 L C 1.788 178.451 176.870 -0.346 0.000 1.083 213 L CA 1.618 56.257 54.840 -0.336 0.000 0.752 213 L CB -0.273 41.497 42.059 -0.481 0.000 0.899 213 L HN -0.006 nan 8.230 nan 0.000 0.433 214 F N 0.223 120.094 119.950 -0.132 0.000 2.259 214 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 214 F C 2.441 178.175 175.800 -0.111 0.000 1.088 214 F CA 1.082 58.959 58.000 -0.205 0.000 1.358 214 F CB -0.775 38.190 39.000 -0.058 0.000 1.040 214 F HN 0.213 nan 8.300 nan 0.000 0.505 215 E N -0.101 120.167 120.200 0.113 0.000 2.152 215 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 215 E C 2.073 178.695 176.600 0.037 0.000 0.983 215 E CA 0.977 57.431 56.400 0.090 0.000 0.818 215 E CB -0.204 29.537 29.700 0.069 0.000 0.758 215 E HN 0.490 nan 8.360 nan 0.000 0.467 216 E N 0.952 121.143 120.200 -0.016 0.000 2.107 216 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 216 E C 2.107 178.685 176.600 -0.037 0.000 0.982 216 E CA 0.497 56.878 56.400 -0.032 0.000 0.809 216 E CB 0.122 29.786 29.700 -0.061 0.000 0.756 216 E HN 0.212 nan 8.360 nan 0.000 0.459 217 L N 0.596 121.764 121.223 -0.091 0.000 2.093 217 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 217 L C 2.766 179.634 176.870 -0.003 0.000 1.085 217 L CA 0.993 55.761 54.840 -0.120 0.000 0.755 217 L CB -0.397 41.450 42.059 -0.354 0.000 0.904 217 L HN 0.209 nan 8.230 nan 0.000 0.435 218 Q N 0.590 120.430 119.800 0.067 0.000 2.084 218 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 218 Q C 2.150 178.230 176.000 0.133 0.000 0.978 218 Q CA 2.098 58.033 55.803 0.221 0.000 0.844 218 Q CB -0.215 28.678 28.738 0.259 0.000 0.898 218 Q HN 0.415 nan 8.270 nan 0.000 0.426 219 A N 0.287 123.155 122.820 0.081 0.000 1.845 219 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 219 A C 2.171 179.787 177.584 0.054 0.000 1.195 219 A CA 1.597 53.668 52.037 0.058 0.000 0.616 219 A CB -0.997 18.023 19.000 0.034 0.000 0.832 219 A HN 0.452 nan 8.150 nan 0.000 0.443 220 L N -0.532 120.717 121.223 0.044 0.000 2.013 220 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 220 L C 2.570 179.478 176.870 0.064 0.000 1.073 220 L CA 1.389 56.255 54.840 0.044 0.000 0.753 220 L CB -0.596 41.482 42.059 0.032 0.000 0.890 220 L HN 0.387 nan 8.230 nan 0.000 0.432 221 L N -0.902 120.375 121.223 0.091 0.000 2.191 221 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 221 L C 1.050 177.973 176.870 0.089 0.000 1.103 221 L CA 0.810 55.716 54.840 0.109 0.000 0.769 221 L CB -0.681 41.481 42.059 0.172 0.000 0.908 221 L HN 0.201 nan 8.230 nan 0.000 0.438 222 T N 0.797 115.399 114.554 0.081 0.000 4.098 222 T HA 0.169 4.518 4.350 -0.001 0.000 0.291 222 T C 0.265 174.995 174.700 0.050 0.000 1.440 222 T CA -0.325 61.813 62.100 0.064 0.000 1.164 222 T CB -0.479 68.426 68.868 0.063 0.000 1.313 222 T HN 0.263 nan 8.240 nan 0.000 0.951 223 E N 0.000 120.229 120.200 0.048 0.000 2.725 223 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 223 E CA 0.000 56.424 56.400 0.040 0.000 0.976 223 E CB 0.000 29.723 29.700 0.037 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440