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 2hvv_1_A DATA FIRST_RESID 5 DATA SEQUENCE LSWQDYFMAN AELISKRSTC NRAYVGAVLV KNNRIIATGY NGGVADTDNc DATA SEQUENCE DDVGHEMEDG HcIRTVHAEM NALIQCAKEG ISANNTEIYV THFPCINCTK DATA SEQUENCE ALLQAGVKKI TYNTAYRIHP FAIELMTQKE VEYVQHDVPR VKL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.768 176.870 -0.171 0.000 1.165 5 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 5 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 6 S N -0.830 114.811 115.700 -0.099 0.000 2.608 6 S HA 0.158 4.627 4.470 -0.002 0.000 0.261 6 S C 0.634 175.167 174.600 -0.112 0.000 1.314 6 S CA -0.313 57.810 58.200 -0.128 0.000 0.992 6 S CB 0.651 63.847 63.200 -0.008 0.000 0.935 6 S HN 0.691 nan 8.310 nan 0.000 0.564 7 W N 0.643 121.823 121.300 -0.199 0.000 2.355 7 W HA -0.158 4.502 4.660 -0.000 0.000 0.309 7 W C 2.728 178.922 176.519 -0.542 0.000 1.206 7 W CA 0.450 57.538 57.345 -0.427 0.000 1.284 7 W CB -0.133 29.150 29.460 -0.294 0.000 1.145 7 W HN 0.744 nan 8.180 nan 0.000 0.502 8 Q N -0.003 119.815 119.800 0.030 0.000 2.061 8 Q HA -0.232 4.106 4.340 -0.002 0.000 0.204 8 Q C 1.599 177.604 176.000 0.008 0.000 0.984 8 Q CA 1.631 57.420 55.803 -0.023 0.000 0.846 8 Q CB -0.495 28.067 28.738 -0.293 0.000 0.902 8 Q HN 0.264 nan 8.270 nan 0.000 0.421 9 D N -0.210 120.254 120.400 0.107 0.000 2.178 9 D HA -0.160 4.478 4.640 -0.002 0.000 0.201 9 D C 1.607 177.955 176.300 0.081 0.000 0.980 9 D CA 0.942 55.038 54.000 0.160 0.000 0.842 9 D CB -0.255 40.626 40.800 0.135 0.000 0.948 9 D HN 0.283 nan 8.370 nan 0.000 0.472 10 Y N 0.214 120.445 120.300 -0.115 0.000 2.263 10 Y HA -0.083 4.465 4.550 -0.004 0.000 0.292 10 Y C 1.930 177.789 175.900 -0.069 0.000 1.130 10 Y CA 1.210 59.242 58.100 -0.113 0.000 1.179 10 Y CB -0.539 37.847 38.460 -0.124 0.000 0.998 10 Y HN -0.073 nan 8.280 nan 0.000 0.532 11 F N -1.262 118.485 119.950 -0.339 0.000 2.118 11 F HA -0.218 4.308 4.527 -0.001 0.000 0.293 11 F C 2.409 177.948 175.800 -0.436 0.000 1.102 11 F CA 0.450 58.048 58.000 -0.669 0.000 1.247 11 F CB -0.339 37.852 39.000 -1.348 0.000 1.017 11 F HN -0.012 nan 8.300 nan 0.000 0.475 12 M N 0.387 119.960 119.600 -0.046 0.000 2.267 12 M HA -0.162 4.317 4.480 -0.002 0.000 0.263 12 M C 2.379 178.721 176.300 0.071 0.000 1.063 12 M CA 1.266 56.654 55.300 0.147 0.000 1.090 12 M CB -1.302 31.481 32.600 0.304 0.000 1.392 12 M HN 0.215 nan 8.290 nan 0.000 0.422 13 A N 0.220 123.044 122.820 0.006 0.000 1.898 13 A HA -0.173 4.145 4.320 -0.002 0.000 0.216 13 A C 1.962 179.521 177.584 -0.041 0.000 1.181 13 A CA 1.964 53.997 52.037 -0.006 0.000 0.620 13 A CB -0.808 18.187 19.000 -0.008 0.000 0.819 13 A HN 0.474 nan 8.150 nan 0.000 0.442 14 N N 0.162 118.788 118.700 -0.123 0.000 2.188 14 N HA -0.005 4.734 4.740 -0.002 0.000 0.184 14 N C 1.846 177.340 175.510 -0.027 0.000 1.018 14 N CA 1.387 54.371 53.050 -0.110 0.000 0.858 14 N CB -0.333 38.029 38.487 -0.207 0.000 0.989 14 N HN 0.456 nan 8.380 nan 0.000 0.426 15 A N 0.926 123.749 122.820 0.006 0.000 1.873 15 A HA -0.247 4.071 4.320 -0.002 0.000 0.218 15 A C 2.145 179.760 177.584 0.052 0.000 1.193 15 A CA 2.033 54.102 52.037 0.053 0.000 0.629 15 A CB -0.840 18.226 19.000 0.111 0.000 0.826 15 A HN 0.383 nan 8.150 nan 0.000 0.447 16 E N -0.233 120.000 120.200 0.055 0.000 2.153 16 E HA -0.134 4.214 4.350 -0.002 0.000 0.194 16 E C 1.797 178.416 176.600 0.032 0.000 0.988 16 E CA 1.210 57.642 56.400 0.053 0.000 0.811 16 E CB -0.360 29.372 29.700 0.054 0.000 0.746 16 E HN 0.580 nan 8.360 nan 0.000 0.466 17 L N -0.368 120.865 121.223 0.017 0.000 2.005 17 L HA -0.096 4.242 4.340 -0.002 0.000 0.207 17 L C 2.311 179.183 176.870 0.002 0.000 1.072 17 L CA 0.982 55.825 54.840 0.004 0.000 0.744 17 L CB -0.288 41.768 42.059 -0.005 0.000 0.895 17 L HN 0.265 nan 8.230 nan 0.000 0.433 18 I N -0.532 120.049 120.570 0.018 0.000 2.493 18 I HA -0.245 3.923 4.170 -0.002 0.000 0.254 18 I C 2.623 178.756 176.117 0.025 0.000 1.160 18 I CA 1.490 62.809 61.300 0.033 0.000 1.445 18 I CB -0.234 37.826 38.000 0.101 0.000 1.086 18 I HN 0.346 nan 8.210 nan 0.000 0.433 19 S N -0.207 115.528 115.700 0.059 0.000 2.442 19 S HA -0.197 4.272 4.470 -0.002 0.000 0.236 19 S C 1.898 176.560 174.600 0.103 0.000 1.007 19 S CA 0.823 59.080 58.200 0.094 0.000 0.965 19 S CB -0.692 62.560 63.200 0.087 0.000 0.773 19 S HN 0.504 nan 8.310 nan 0.000 0.504 20 K N 0.837 121.258 120.400 0.036 0.000 2.442 20 K HA 0.083 4.401 4.320 -0.002 0.000 0.198 20 K C 1.950 178.531 176.600 -0.033 0.000 1.042 20 K CA 0.615 56.924 56.287 0.038 0.000 0.958 20 K CB -0.110 32.375 32.500 -0.026 0.000 0.766 20 K HN 0.431 nan 8.250 nan 0.000 0.474 21 R N 0.687 121.021 120.500 -0.277 0.000 2.310 21 R HA 0.105 4.444 4.340 -0.002 0.000 0.202 21 R C 0.252 176.180 176.300 -0.620 0.000 0.933 21 R CA -0.121 55.628 56.100 -0.584 0.000 1.054 21 R CB 0.268 29.906 30.300 -1.103 0.000 0.985 21 R HN -0.031 nan 8.270 nan 0.000 0.489 22 S N 0.873 116.417 115.700 -0.261 0.000 2.554 22 S HA -0.055 4.414 4.470 -0.002 0.000 0.290 22 S C 1.214 175.772 174.600 -0.069 0.000 1.309 22 S CA 0.531 58.697 58.200 -0.057 0.000 1.047 22 S CB 0.932 64.000 63.200 -0.219 0.000 0.828 22 S HN 0.420 nan 8.310 nan 0.000 0.509 23 T N -1.795 112.762 114.554 0.004 0.000 3.215 23 T HA 0.267 4.616 4.350 -0.002 0.000 0.271 23 T C -0.018 174.667 174.700 -0.025 0.000 1.012 23 T CA -0.494 61.614 62.100 0.013 0.000 0.899 23 T CB -0.398 68.517 68.868 0.079 0.000 1.089 23 T HN 0.490 nan 8.240 nan 0.000 0.552 24 C N 1.642 120.851 119.300 -0.151 0.000 2.356 24 C HA 0.481 4.939 4.460 -0.002 0.000 0.324 24 C C 1.691 176.518 174.990 -0.273 0.000 1.167 24 C CA -0.783 58.134 59.018 -0.167 0.000 1.420 24 C CB -0.956 26.676 27.740 -0.181 0.000 2.036 24 C HN 0.676 nan 8.230 nan 0.000 0.435 25 N N 2.346 121.017 118.700 -0.049 0.000 2.112 25 N HA -0.263 4.476 4.740 -0.002 0.000 0.200 25 N C 1.543 177.056 175.510 0.005 0.000 1.011 25 N CA 1.958 55.050 53.050 0.069 0.000 0.891 25 N CB -0.027 38.628 38.487 0.280 0.000 1.060 25 N HN 0.730 nan 8.380 nan 0.000 0.478 26 R N 0.153 120.583 120.500 -0.116 0.000 2.193 26 R HA 0.092 4.431 4.340 -0.002 0.000 0.229 26 R C 0.035 176.317 176.300 -0.031 0.000 1.110 26 R CA 0.746 56.805 56.100 -0.069 0.000 0.988 26 R CB 0.144 30.354 30.300 -0.149 0.000 0.871 26 R HN 0.136 nan 8.270 nan 0.000 0.458 27 A N -0.021 122.708 122.820 -0.153 0.000 2.540 27 A HA 0.511 4.830 4.320 -0.002 0.000 0.297 27 A C -1.819 175.588 177.584 -0.295 0.000 1.056 27 A CA -0.725 51.265 52.037 -0.077 0.000 0.700 27 A CB 0.965 19.941 19.000 -0.040 0.000 1.280 27 A HN 0.152 nan 8.150 nan 0.000 0.398 28 Y N 1.749 122.066 120.300 0.029 0.000 2.575 28 Y HA 0.510 5.059 4.550 -0.002 0.000 0.326 28 Y C 0.051 175.898 175.900 -0.089 0.000 0.979 28 Y CA -0.566 57.533 58.100 -0.001 0.000 1.286 28 Y CB 1.627 40.098 38.460 0.018 0.000 1.093 28 Y HN 0.491 nan 8.280 nan 0.000 0.501 29 V N 1.368 121.255 119.914 -0.046 0.000 2.919 29 V HA 0.976 5.094 4.120 -0.002 0.000 0.316 29 V C 0.164 176.247 176.094 -0.018 0.000 1.077 29 V CA -1.026 61.170 62.300 -0.173 0.000 0.977 29 V CB 2.135 33.827 31.823 -0.219 0.000 1.039 29 V HN 0.765 nan 8.190 nan 0.000 0.441 30 G N 0.901 109.683 108.800 -0.029 0.000 2.739 30 G HA2 0.721 4.680 3.960 -0.002 0.000 0.292 30 G HA3 0.721 4.680 3.960 -0.002 0.000 0.292 30 G C -1.111 173.807 174.900 0.031 0.000 1.444 30 G CA -0.048 45.081 45.100 0.049 0.000 1.144 30 G HN 1.117 nan 8.290 nan 0.000 0.550 31 A N 1.385 124.224 122.820 0.031 0.000 2.342 31 A HA 0.840 5.159 4.320 -0.002 0.000 0.323 31 A C -0.761 176.831 177.584 0.015 0.000 1.125 31 A CA -0.686 51.362 52.037 0.017 0.000 0.785 31 A CB 1.971 20.962 19.000 -0.014 0.000 1.221 31 A HN 1.196 nan 8.150 nan 0.000 0.463 32 V N 3.380 123.310 119.914 0.026 0.000 2.407 32 V HA 0.320 4.438 4.120 -0.002 0.000 0.291 32 V C -0.796 175.273 176.094 -0.040 0.000 1.018 32 V CA -0.442 61.846 62.300 -0.020 0.000 0.842 32 V CB 1.201 32.993 31.823 -0.050 0.000 0.996 32 V HN 0.788 nan 8.190 nan 0.000 0.426 33 L N 6.561 127.732 121.223 -0.086 0.000 2.276 33 L HA 0.635 4.973 4.340 -0.002 0.000 0.286 33 L C -0.236 176.527 176.870 -0.179 0.000 1.061 33 L CA 0.360 55.138 54.840 -0.104 0.000 0.807 33 L CB 1.548 43.555 42.059 -0.086 0.000 1.177 33 L HN 0.475 nan 8.230 nan 0.000 0.429 34 V N 4.735 124.527 119.914 -0.205 0.000 2.680 34 V HA 0.578 4.697 4.120 -0.002 0.000 0.309 34 V C -0.417 175.563 176.094 -0.189 0.000 1.052 34 V CA -0.991 61.121 62.300 -0.313 0.000 0.908 34 V CB 1.946 33.419 31.823 -0.582 0.000 1.001 34 V HN 0.685 nan 8.190 nan 0.000 0.431 35 K N 3.049 123.349 120.400 -0.168 0.000 2.507 35 K HA 0.395 4.713 4.320 -0.002 0.000 0.251 35 K C -0.333 176.211 176.600 -0.094 0.000 0.943 35 K CA -0.606 55.619 56.287 -0.103 0.000 0.794 35 K CB 0.977 33.431 32.500 -0.077 0.000 1.188 35 K HN 0.731 nan 8.250 nan 0.000 0.428 36 N N 4.092 122.751 118.700 -0.068 0.000 2.686 36 N HA -0.236 4.503 4.740 -0.002 0.000 0.261 36 N C -0.737 174.718 175.510 -0.092 0.000 1.001 36 N CA 1.041 54.059 53.050 -0.053 0.000 0.764 36 N CB -0.963 37.504 38.487 -0.032 0.000 0.898 36 N HN 0.908 nan 8.380 nan 0.000 0.544 37 N N -1.457 117.162 118.700 -0.135 0.000 2.713 37 N HA -0.226 4.512 4.740 -0.002 0.000 0.251 37 N C -0.647 174.751 175.510 -0.188 0.000 1.117 37 N CA 1.171 54.078 53.050 -0.238 0.000 0.770 37 N CB -0.414 37.763 38.487 -0.516 0.000 1.137 37 N HN 0.614 nan 8.380 nan 0.000 0.566 38 R N 0.300 120.706 120.500 -0.156 0.000 2.437 38 R HA 0.453 4.792 4.340 -0.002 0.000 0.310 38 R C 0.302 176.511 176.300 -0.152 0.000 0.955 38 R CA -0.754 55.289 56.100 -0.094 0.000 0.851 38 R CB 1.445 31.712 30.300 -0.055 0.000 1.161 38 R HN 0.084 nan 8.270 nan 0.000 0.446 39 I N 5.228 125.746 120.570 -0.086 0.000 2.581 39 I HA -0.051 4.118 4.170 -0.002 0.000 0.285 39 I C 1.727 177.798 176.117 -0.076 0.000 1.129 39 I CA 0.498 61.717 61.300 -0.134 0.000 1.397 39 I CB 0.519 38.501 38.000 -0.030 0.000 1.399 39 I HN 0.721 nan 8.210 nan 0.000 0.537 40 I N 3.679 124.191 120.570 -0.096 0.000 3.790 40 I HA 0.550 4.719 4.170 -0.002 0.000 0.305 40 I C 0.678 176.765 176.117 -0.049 0.000 1.253 40 I CA 0.035 61.298 61.300 -0.062 0.000 1.355 40 I CB 0.474 38.434 38.000 -0.067 0.000 1.137 40 I HN 0.503 nan 8.210 nan 0.000 0.435 41 A N 1.010 123.794 122.820 -0.060 0.000 2.605 41 A HA 0.720 5.038 4.320 -0.002 0.000 0.294 41 A C -0.361 177.195 177.584 -0.047 0.000 1.062 41 A CA 0.150 52.159 52.037 -0.047 0.000 0.682 41 A CB 1.095 20.064 19.000 -0.051 0.000 1.278 41 A HN 0.364 nan 8.150 nan 0.000 0.410 42 T N -1.655 112.879 114.554 -0.033 0.000 2.812 42 T HA 0.946 5.295 4.350 -0.002 0.000 0.294 42 T C -0.079 174.599 174.700 -0.036 0.000 1.159 42 T CA -0.244 61.845 62.100 -0.018 0.000 1.008 42 T CB 1.600 70.480 68.868 0.020 0.000 1.289 42 T HN 2.364 nan 8.240 nan 0.000 0.514 43 G N -0.020 108.769 108.800 -0.018 0.000 2.673 43 G HA2 0.655 4.614 3.960 -0.002 0.000 0.292 43 G HA3 0.655 4.614 3.960 -0.002 0.000 0.292 43 G C -1.984 172.919 174.900 0.005 0.000 1.450 43 G CA -0.810 44.229 45.100 -0.101 0.000 0.837 43 G HN 1.278 nan 8.290 nan 0.000 0.505 44 Y N -1.571 118.718 120.300 -0.019 0.000 2.689 44 Y HA 0.595 5.144 4.550 -0.002 0.000 0.333 44 Y C -0.224 175.652 175.900 -0.040 0.000 1.190 44 Y CA -1.677 56.406 58.100 -0.028 0.000 1.063 44 Y CB 1.137 39.590 38.460 -0.011 0.000 1.294 44 Y HN 0.511 nan 8.280 nan 0.000 0.466 45 N N 0.678 119.487 118.700 0.181 0.000 2.410 45 N HA 0.387 5.126 4.740 -0.002 0.000 0.281 45 N C -0.559 175.018 175.510 0.112 0.000 1.241 45 N CA 0.347 53.429 53.050 0.053 0.000 0.998 45 N CB -0.215 38.236 38.487 -0.059 0.000 1.376 45 N HN 0.981 nan 8.380 nan 0.000 0.490 46 G N 0.915 109.725 108.800 0.018 0.000 2.660 46 G HA2 0.558 4.517 3.960 -0.002 0.000 0.294 46 G HA3 0.558 4.517 3.960 -0.002 0.000 0.294 46 G C -0.157 174.730 174.900 -0.022 0.000 1.369 46 G CA -0.722 44.394 45.100 0.026 0.000 0.912 46 G HN 0.454 nan 8.290 nan 0.000 0.479 47 G N -1.070 107.734 108.800 0.006 0.000 2.510 47 G HA2 0.477 4.436 3.960 -0.002 0.000 0.280 47 G HA3 0.477 4.436 3.960 -0.002 0.000 0.280 47 G C 0.032 174.920 174.900 -0.020 0.000 1.386 47 G CA -0.436 44.663 45.100 -0.003 0.000 1.047 47 G HN 0.845 nan 8.290 nan 0.000 0.527 48 V N 0.902 120.807 119.914 -0.015 0.000 2.673 48 V HA 0.360 4.478 4.120 -0.002 0.000 0.303 48 V C 1.249 177.337 176.094 -0.011 0.000 1.046 48 V CA -0.109 62.178 62.300 -0.021 0.000 1.126 48 V CB 0.461 32.275 31.823 -0.015 0.000 0.934 48 V HN 0.926 nan 8.190 nan 0.000 0.487 49 A N 3.886 126.696 122.820 -0.018 0.000 2.498 49 A HA 0.320 4.639 4.320 -0.002 0.000 0.239 49 A C 0.802 178.388 177.584 0.004 0.000 1.068 49 A CA 0.089 52.124 52.037 -0.003 0.000 0.766 49 A CB -0.253 18.741 19.000 -0.009 0.000 1.003 49 A HN 1.087 nan 8.150 nan 0.000 0.497 50 D N -0.355 120.054 120.400 0.014 0.000 2.907 50 D HA -0.134 4.504 4.640 -0.002 0.000 0.226 50 D C 0.208 176.515 176.300 0.012 0.000 1.141 50 D CA 1.792 55.800 54.000 0.013 0.000 0.779 50 D CB -2.076 38.729 40.800 0.008 0.000 1.095 50 D HN 1.124 nan 8.370 nan 0.000 0.430 51 T N -3.279 111.285 114.554 0.015 0.000 2.883 51 T HA 0.449 4.798 4.350 -0.002 0.000 0.301 51 T C -0.310 174.404 174.700 0.022 0.000 1.158 51 T CA -1.046 61.063 62.100 0.015 0.000 1.007 51 T CB 2.688 71.562 68.868 0.010 0.000 1.186 51 T HN -0.236 nan 8.240 nan 0.000 0.499 52 D N 2.505 122.919 120.400 0.022 0.000 2.474 52 D HA 0.183 4.822 4.640 -0.002 0.000 0.232 52 D C 0.216 176.538 176.300 0.036 0.000 1.177 52 D CA 0.607 54.623 54.000 0.028 0.000 0.876 52 D CB 0.251 41.066 40.800 0.026 0.000 1.208 52 D HN 0.738 nan 8.370 nan 0.000 0.464 53 N N -0.067 118.660 118.700 0.045 0.000 2.240 53 N HA 0.121 4.860 4.740 -0.002 0.000 0.302 53 N C 0.314 175.870 175.510 0.077 0.000 1.106 53 N CA -0.721 52.363 53.050 0.057 0.000 0.778 53 N CB 0.761 39.284 38.487 0.060 0.000 1.431 53 N HN 0.268 nan 8.380 nan 0.000 0.479 54 c N 0.221 118.885 118.600 0.106 0.000 2.397 54 c HA -0.140 4.429 4.570 -0.002 0.000 0.282 54 c C 1.942 176.141 174.090 0.181 0.000 1.252 54 c CA 0.935 57.396 56.329 0.221 0.000 1.811 54 c CB -1.037 41.636 42.510 0.271 0.000 2.027 54 c HN 0.736 nan 8.230 nan 0.000 0.503 55 D N 0.504 120.971 120.400 0.111 0.000 2.084 55 D HA -0.086 4.553 4.640 -0.002 0.000 0.196 55 D C 1.914 178.244 176.300 0.050 0.000 0.985 55 D CA 1.309 55.358 54.000 0.082 0.000 0.826 55 D CB -0.355 40.485 40.800 0.067 0.000 0.978 55 D HN 0.469 nan 8.370 nan 0.000 0.456 56 D N -0.360 120.066 120.400 0.043 0.000 2.110 56 D HA -0.086 4.552 4.640 -0.002 0.000 0.202 56 D C 1.965 178.274 176.300 0.015 0.000 0.975 56 D CA 1.050 55.066 54.000 0.027 0.000 0.839 56 D CB 0.060 40.876 40.800 0.028 0.000 0.996 56 D HN 0.220 nan 8.370 nan 0.000 0.464 57 V N -2.487 117.439 119.914 0.019 0.000 3.596 57 V HA 0.521 4.639 4.120 -0.002 0.000 0.289 57 V C 0.821 176.910 176.094 -0.008 0.000 1.336 57 V CA 0.562 62.866 62.300 0.008 0.000 1.137 57 V CB -0.268 31.564 31.823 0.015 0.000 0.966 57 V HN 0.261 nan 8.190 nan 0.000 0.428 58 G N 0.501 109.290 108.800 -0.019 0.000 2.712 58 G HA2 -0.113 3.845 3.960 -0.002 0.000 0.683 58 G HA3 -0.113 3.845 3.960 -0.002 0.000 0.683 58 G C -0.596 174.313 174.900 0.016 0.000 1.320 58 G CA -0.218 44.819 45.100 -0.105 0.000 0.847 58 G HN 0.790 nan 8.290 nan 0.000 0.553 59 H N 0.030 119.108 119.070 0.013 0.000 2.597 59 H HA 0.593 5.147 4.556 -0.002 0.000 0.370 59 H C 0.468 175.807 175.328 0.018 0.000 1.281 59 H CA 0.076 56.133 56.048 0.015 0.000 1.422 59 H CB 1.254 31.025 29.762 0.015 0.000 1.524 59 H HN 0.617 nan 8.280 nan 0.000 0.607 60 E N 1.323 121.623 120.200 0.166 0.000 3.037 60 E HA 0.150 4.499 4.350 -0.002 0.000 0.220 60 E C 0.531 177.187 176.600 0.093 0.000 1.142 60 E CA -0.352 56.105 56.400 0.096 0.000 0.888 60 E CB -0.019 29.722 29.700 0.067 0.000 1.329 60 E HN 0.371 nan 8.360 nan 0.000 0.409 61 M N 0.747 120.408 119.600 0.102 0.000 2.126 61 M HA -0.080 4.398 4.480 -0.002 0.000 0.259 61 M C 0.499 176.855 176.300 0.094 0.000 1.073 61 M CA 1.352 56.709 55.300 0.094 0.000 1.103 61 M CB -1.043 31.605 32.600 0.081 0.000 1.284 61 M HN 0.624 nan 8.290 nan 0.000 0.420 62 E N 1.565 121.809 120.200 0.073 0.000 3.210 62 E HA -0.268 4.081 4.350 -0.002 0.000 0.292 62 E C -0.744 175.919 176.600 0.105 0.000 1.931 62 E CA 0.748 57.189 56.400 0.069 0.000 1.111 62 E CB -0.542 29.190 29.700 0.053 0.000 0.794 62 E HN 0.573 nan 8.360 nan 0.000 0.342 63 D N 1.523 121.981 120.400 0.096 0.000 3.028 63 D HA -0.208 4.430 4.640 -0.002 0.000 0.207 63 D C 0.607 177.021 176.300 0.190 0.000 1.100 63 D CA 2.536 56.613 54.000 0.129 0.000 0.995 63 D CB -1.202 39.674 40.800 0.126 0.000 1.108 63 D HN 1.115 nan 8.370 nan 0.000 0.421 64 G N -0.454 108.414 108.800 0.112 0.000 2.141 64 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.195 64 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.195 64 G C -0.423 174.272 174.900 -0.342 0.000 1.012 64 G CA -0.059 44.992 45.100 -0.083 0.000 0.696 64 G HN 0.583 nan 8.290 nan 0.000 0.508 65 H N -1.156 117.923 119.070 0.016 0.000 3.224 65 H HA 0.438 4.992 4.556 -0.002 0.000 0.331 65 H C 0.557 175.881 175.328 -0.006 0.000 1.002 65 H CA -0.361 55.688 56.048 0.001 0.000 1.473 65 H CB 0.434 30.201 29.762 0.009 0.000 1.830 65 H HN 0.716 nan 8.280 nan 0.000 0.485 66 c N 5.936 124.561 118.600 0.042 0.000 2.681 66 c HA 0.054 4.622 4.570 -0.002 0.000 0.396 66 c C 1.868 175.980 174.090 0.037 0.000 1.363 66 c CA -0.195 56.141 56.329 0.011 0.000 1.366 66 c CB -2.345 40.060 42.510 -0.174 0.000 2.251 66 c HN 0.941 nan 8.230 nan 0.000 0.619 67 I N 2.191 122.798 120.570 0.060 0.000 3.605 67 I HA 0.085 4.253 4.170 -0.002 0.000 0.301 67 I C 2.103 178.238 176.117 0.030 0.000 1.267 67 I CA 0.393 61.720 61.300 0.046 0.000 1.236 67 I CB -0.675 37.345 38.000 0.033 0.000 1.010 67 I HN 0.774 nan 8.210 nan 0.000 0.491 68 R N 2.284 122.802 120.500 0.031 0.000 2.061 68 R HA -0.043 4.295 4.340 -0.002 0.000 0.230 68 R C 1.094 177.406 176.300 0.019 0.000 1.140 68 R CA 1.790 57.906 56.100 0.027 0.000 0.940 68 R CB -0.684 29.639 30.300 0.038 0.000 0.839 68 R HN 0.587 nan 8.270 nan 0.000 0.429 69 T N -0.940 113.626 114.554 0.020 0.000 2.795 69 T HA 0.289 4.638 4.350 -0.002 0.000 0.314 69 T C 0.077 174.805 174.700 0.047 0.000 1.069 69 T CA -0.680 61.435 62.100 0.024 0.000 1.071 69 T CB 1.335 70.213 68.868 0.015 0.000 0.988 69 T HN -0.032 nan 8.240 nan 0.000 0.543 70 V N 1.605 121.541 119.914 0.036 0.000 2.495 70 V HA 0.258 4.377 4.120 -0.002 0.000 0.298 70 V C 0.288 176.451 176.094 0.114 0.000 1.031 70 V CA -1.009 61.313 62.300 0.037 0.000 0.871 70 V CB 1.161 32.965 31.823 -0.032 0.000 0.988 70 V HN 0.929 nan 8.190 nan 0.000 0.432 71 H N 2.915 121.954 119.070 -0.051 0.000 3.034 71 H HA 0.026 4.581 4.556 -0.003 0.000 0.324 71 H C 1.410 176.699 175.328 -0.065 0.000 1.015 71 H CA 0.104 56.126 56.048 -0.044 0.000 1.429 71 H CB 1.085 30.830 29.762 -0.028 0.000 1.429 71 H HN 0.893 nan 8.280 nan 0.000 0.585 72 A N 4.402 127.240 122.820 0.029 0.000 1.896 72 A HA -0.331 3.988 4.320 -0.002 0.000 0.220 72 A C 2.138 179.709 177.584 -0.022 0.000 1.206 72 A CA 2.238 54.262 52.037 -0.022 0.000 0.647 72 A CB -0.455 18.534 19.000 -0.018 0.000 0.828 72 A HN 0.839 nan 8.150 nan 0.000 0.455 73 E N -0.799 119.400 120.200 -0.001 0.000 2.065 73 E HA -0.242 4.107 4.350 -0.002 0.000 0.201 73 E C 2.124 178.704 176.600 -0.032 0.000 1.016 73 E CA 1.823 58.209 56.400 -0.024 0.000 0.818 73 E CB -0.353 29.333 29.700 -0.023 0.000 0.749 73 E HN 0.515 nan 8.360 nan 0.000 0.453 74 M N 0.421 120.013 119.600 -0.014 0.000 2.059 74 M HA -0.157 4.322 4.480 -0.002 0.000 0.259 74 M C 1.938 178.202 176.300 -0.060 0.000 1.072 74 M CA 1.625 56.899 55.300 -0.043 0.000 1.117 74 M CB -1.364 31.206 32.600 -0.049 0.000 1.320 74 M HN 0.156 nan 8.290 nan 0.000 0.408 75 N N 0.093 118.750 118.700 -0.071 0.000 2.132 75 N HA -0.174 4.565 4.740 -0.002 0.000 0.191 75 N C 1.634 177.084 175.510 -0.101 0.000 1.015 75 N CA 1.383 54.368 53.050 -0.108 0.000 0.864 75 N CB -0.137 38.245 38.487 -0.176 0.000 1.006 75 N HN 0.406 nan 8.380 nan 0.000 0.430 76 A N 0.833 123.602 122.820 -0.084 0.000 1.902 76 A HA -0.081 4.237 4.320 -0.002 0.000 0.217 76 A C 2.126 179.671 177.584 -0.065 0.000 1.181 76 A CA 0.988 52.982 52.037 -0.071 0.000 0.623 76 A CB -0.531 18.434 19.000 -0.059 0.000 0.818 76 A HN 0.191 nan 8.150 nan 0.000 0.443 77 L N -0.244 120.941 121.223 -0.064 0.000 2.072 77 L HA -0.124 4.214 4.340 -0.002 0.000 0.205 77 L C 2.331 179.167 176.870 -0.057 0.000 1.079 77 L CA 0.581 55.385 54.840 -0.060 0.000 0.752 77 L CB -0.418 41.605 42.059 -0.060 0.000 0.906 77 L HN 0.304 nan 8.230 nan 0.000 0.436 78 I N -0.128 120.406 120.570 -0.060 0.000 2.264 78 I HA -0.327 3.842 4.170 -0.002 0.000 0.248 78 I C 2.524 178.609 176.117 -0.054 0.000 1.111 78 I CA 1.496 62.762 61.300 -0.057 0.000 1.382 78 I CB -1.226 36.736 38.000 -0.063 0.000 1.060 78 I HN 0.474 nan 8.210 nan 0.000 0.418 79 Q N 0.159 119.923 119.800 -0.060 0.000 2.084 79 Q HA -0.219 4.120 4.340 -0.002 0.000 0.202 79 Q C 2.623 178.598 176.000 -0.043 0.000 0.978 79 Q CA 2.106 57.877 55.803 -0.053 0.000 0.844 79 Q CB 0.040 28.744 28.738 -0.057 0.000 0.898 79 Q HN 0.509 nan 8.270 nan 0.000 0.426 80 C N -0.059 119.214 119.300 -0.046 0.000 2.413 80 C HA -0.157 4.301 4.460 -0.002 0.000 0.277 80 C C 2.830 177.799 174.990 -0.036 0.000 1.228 80 C CA 0.928 59.922 59.018 -0.041 0.000 1.731 80 C CB -1.309 26.403 27.740 -0.045 0.000 2.042 80 C HN 0.732 nan 8.230 nan 0.000 0.468 81 A N 0.374 123.171 122.820 -0.038 0.000 1.841 81 A HA -0.285 4.033 4.320 -0.002 0.000 0.216 81 A C 2.176 179.743 177.584 -0.030 0.000 1.199 81 A CA 2.257 54.273 52.037 -0.034 0.000 0.621 81 A CB -0.886 18.092 19.000 -0.036 0.000 0.835 81 A HN 0.671 nan 8.150 nan 0.000 0.445 82 K N -0.679 119.703 120.400 -0.031 0.000 2.242 82 K HA -0.207 4.111 4.320 -0.002 0.000 0.206 82 K C 0.838 177.425 176.600 -0.022 0.000 1.045 82 K CA 1.811 58.082 56.287 -0.027 0.000 0.930 82 K CB -0.047 32.435 32.500 -0.029 0.000 0.726 82 K HN 0.490 nan 8.250 nan 0.000 0.462 83 E N -1.286 118.900 120.200 -0.023 0.000 2.501 83 E HA 0.077 4.426 4.350 -0.002 0.000 0.201 83 E C 0.926 177.515 176.600 -0.018 0.000 1.016 83 E CA 0.605 56.994 56.400 -0.019 0.000 0.920 83 E CB 0.995 30.684 29.700 -0.018 0.000 1.023 83 E HN 0.532 nan 8.360 nan 0.000 0.474 84 G N 2.394 111.181 108.800 -0.020 0.000 2.196 84 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.268 84 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.268 84 G C 0.423 175.311 174.900 -0.021 0.000 0.975 84 G CA 0.628 45.716 45.100 -0.019 0.000 0.648 84 G HN 0.362 nan 8.290 nan 0.000 0.538 85 I N 1.943 122.500 120.570 -0.023 0.000 2.452 85 I HA 0.616 4.784 4.170 -0.002 0.000 0.287 85 I C 0.727 176.826 176.117 -0.030 0.000 1.079 85 I CA -0.447 60.838 61.300 -0.025 0.000 1.387 85 I CB 0.964 38.949 38.000 -0.026 0.000 1.404 85 I HN 0.292 nan 8.210 nan 0.000 0.522 86 S N 5.483 121.165 115.700 -0.029 0.000 2.562 86 S HA 0.507 4.975 4.470 -0.002 0.000 0.281 86 S C 0.823 175.400 174.600 -0.039 0.000 1.333 86 S CA 0.066 58.247 58.200 -0.032 0.000 1.052 86 S CB 0.620 63.803 63.200 -0.028 0.000 0.884 86 S HN 0.940 nan 8.310 nan 0.000 0.506 87 A N 4.453 127.248 122.820 -0.042 0.000 2.538 87 A HA 0.323 4.642 4.320 -0.002 0.000 0.269 87 A C 0.556 178.112 177.584 -0.047 0.000 1.231 87 A CA -0.502 51.506 52.037 -0.049 0.000 0.948 87 A CB -0.233 18.735 19.000 -0.053 0.000 1.110 87 A HN 0.757 nan 8.150 nan 0.000 0.529 88 N N 1.635 120.311 118.700 -0.040 0.000 2.492 88 N HA 0.030 4.768 4.740 -0.002 0.000 0.262 88 N C -0.347 175.141 175.510 -0.037 0.000 1.202 88 N CA 0.487 53.515 53.050 -0.036 0.000 0.926 88 N CB -0.047 38.422 38.487 -0.029 0.000 1.078 88 N HN 0.358 nan 8.380 nan 0.000 0.454 89 N N -0.202 118.477 118.700 -0.035 0.000 2.725 89 N HA -0.211 4.527 4.740 -0.002 0.000 0.251 89 N C -0.606 174.879 175.510 -0.042 0.000 1.031 89 N CA 1.279 54.309 53.050 -0.033 0.000 0.720 89 N CB -1.124 37.348 38.487 -0.025 0.000 0.930 89 N HN 0.692 nan 8.380 nan 0.000 0.543 90 T N -3.456 111.066 114.554 -0.053 0.000 2.889 90 T HA 0.626 4.974 4.350 -0.002 0.000 0.278 90 T C -0.208 174.447 174.700 -0.074 0.000 0.995 90 T CA -0.937 61.123 62.100 -0.067 0.000 0.966 90 T CB 2.725 71.547 68.868 -0.076 0.000 1.237 90 T HN 0.225 nan 8.240 nan 0.000 0.591 91 E N -0.500 119.645 120.200 -0.091 0.000 2.292 91 E HA 0.598 4.946 4.350 -0.002 0.000 0.272 91 E C -1.743 174.777 176.600 -0.132 0.000 0.881 91 E CA -0.918 55.413 56.400 -0.115 0.000 0.754 91 E CB 2.284 31.929 29.700 -0.092 0.000 1.201 91 E HN 0.690 nan 8.360 nan 0.000 0.425 92 I N 3.859 124.317 120.570 -0.186 0.000 2.562 92 I HA 0.419 4.588 4.170 -0.002 0.000 0.301 92 I C -1.584 174.382 176.117 -0.253 0.000 1.003 92 I CA -0.833 60.384 61.300 -0.138 0.000 1.127 92 I CB 1.115 39.044 38.000 -0.117 0.000 1.304 92 I HN 0.609 nan 8.210 nan 0.000 0.446 93 Y N 5.981 126.242 120.300 -0.064 0.000 2.331 93 Y HA 0.564 5.112 4.550 -0.003 0.000 0.334 93 Y C -0.395 175.509 175.900 0.007 0.000 0.960 93 Y CA -0.700 57.401 58.100 0.002 0.000 1.130 93 Y CB 1.971 40.446 38.460 0.025 0.000 1.164 93 Y HN 0.302 nan 8.280 nan 0.000 0.458 94 V N -0.836 119.166 119.914 0.146 0.000 2.876 94 V HA 0.474 4.593 4.120 -0.002 0.000 0.312 94 V C 0.578 176.764 176.094 0.154 0.000 1.085 94 V CA -0.356 62.005 62.300 0.101 0.000 0.945 94 V CB 1.441 33.278 31.823 0.023 0.000 1.017 94 V HN 0.837 nan 8.190 nan 0.000 0.428 95 T N 0.109 114.723 114.554 0.099 0.000 2.746 95 T HA -0.001 4.347 4.350 -0.002 0.000 0.267 95 T C 0.643 175.590 174.700 0.411 0.000 1.039 95 T CA 1.604 63.806 62.100 0.171 0.000 1.142 95 T CB -0.718 68.144 68.868 -0.010 0.000 0.866 95 T HN 0.892 nan 8.240 nan 0.000 0.444 96 H N -0.741 118.391 119.070 0.104 0.000 2.572 96 H HA 0.492 5.047 4.556 -0.001 0.000 0.359 96 H C -1.222 174.132 175.328 0.043 0.000 1.134 96 H CA -1.548 54.549 56.048 0.081 0.000 1.187 96 H CB 1.362 31.165 29.762 0.069 0.000 1.597 96 H HN 0.150 nan 8.280 nan 0.000 0.524 97 F N 3.601 123.505 119.950 -0.078 0.000 2.572 97 F HA 0.105 4.632 4.527 -0.001 0.000 0.370 97 F C -2.040 173.688 175.800 -0.122 0.000 1.103 97 F CA -1.868 55.987 58.000 -0.241 0.000 1.286 97 F CB 0.472 39.090 39.000 -0.638 0.000 1.105 97 F HN 0.352 nan 8.300 nan 0.000 0.583 98 P HA -0.036 nan 4.420 nan 0.000 0.266 98 P C -0.538 176.951 177.300 0.315 0.000 1.193 98 P CA -0.284 62.791 63.100 -0.041 0.000 0.770 98 P CB 0.076 31.591 31.700 -0.308 0.000 0.836 99 C N 2.912 122.392 119.300 0.300 0.000 2.633 99 C HA 0.260 4.719 4.460 -0.002 0.000 0.345 99 C C 2.013 177.113 174.990 0.182 0.000 1.384 99 C CA -0.424 58.779 59.018 0.309 0.000 2.418 99 C CB -0.965 26.936 27.740 0.269 0.000 2.425 99 C HN 0.723 nan 8.230 nan 0.000 0.705 100 I N 1.425 122.059 120.570 0.105 0.000 2.286 100 I HA -0.167 4.001 4.170 -0.002 0.000 0.248 100 I C 2.153 178.242 176.117 -0.047 0.000 1.115 100 I CA 1.737 63.022 61.300 -0.026 0.000 1.392 100 I CB -0.374 37.498 38.000 -0.212 0.000 1.065 100 I HN 0.710 nan 8.210 nan 0.000 0.418 101 N N 0.264 118.949 118.700 -0.025 0.000 2.171 101 N HA -0.157 4.582 4.740 -0.002 0.000 0.184 101 N C 1.888 177.363 175.510 -0.057 0.000 1.021 101 N CA 1.648 54.668 53.050 -0.051 0.000 0.854 101 N CB -0.444 38.000 38.487 -0.071 0.000 0.994 101 N HN 0.437 nan 8.380 nan 0.000 0.426 102 C N 0.916 120.201 119.300 -0.025 0.000 2.425 102 C HA -0.053 4.406 4.460 -0.002 0.000 0.277 102 C C 2.880 177.825 174.990 -0.075 0.000 1.280 102 C CA 0.814 59.812 59.018 -0.033 0.000 1.744 102 C CB -1.113 26.644 27.740 0.029 0.000 1.989 102 C HN 0.497 nan 8.230 nan 0.000 0.491 103 T N 0.959 115.468 114.554 -0.075 0.000 2.652 103 T HA -0.200 4.148 4.350 -0.002 0.000 0.267 103 T C 1.844 176.465 174.700 -0.132 0.000 1.039 103 T CA 1.400 63.429 62.100 -0.119 0.000 1.153 103 T CB -0.206 68.619 68.868 -0.072 0.000 0.863 103 T HN 0.612 nan 8.240 nan 0.000 0.428 104 K N 1.180 121.500 120.400 -0.133 0.000 1.978 104 K HA -0.073 4.246 4.320 -0.002 0.000 0.214 104 K C 2.767 179.305 176.600 -0.103 0.000 1.049 104 K CA 1.350 57.555 56.287 -0.137 0.000 0.939 104 K CB -0.570 31.861 32.500 -0.115 0.000 0.721 104 K HN 0.302 nan 8.250 nan 0.000 0.441 105 A N 1.992 124.761 122.820 -0.087 0.000 1.884 105 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 105 A C 2.274 179.810 177.584 -0.080 0.000 1.197 105 A CA 1.762 53.753 52.037 -0.076 0.000 0.637 105 A CB -1.032 17.925 19.000 -0.073 0.000 0.827 105 A HN 0.223 nan 8.150 nan 0.000 0.450 106 L N -0.759 120.409 121.223 -0.091 0.000 1.990 106 L HA -0.244 4.094 4.340 -0.002 0.000 0.213 106 L C 2.698 179.513 176.870 -0.091 0.000 1.072 106 L CA 1.603 56.385 54.840 -0.096 0.000 0.755 106 L CB -0.676 41.309 42.059 -0.123 0.000 0.889 106 L HN 0.433 nan 8.230 nan 0.000 0.432 107 L N -0.851 120.313 121.223 -0.098 0.000 2.017 107 L HA -0.246 4.093 4.340 -0.002 0.000 0.208 107 L C 2.634 179.462 176.870 -0.071 0.000 1.073 107 L CA 1.244 56.032 54.840 -0.086 0.000 0.745 107 L CB -0.604 41.394 42.059 -0.102 0.000 0.894 107 L HN 0.297 nan 8.230 nan 0.000 0.432 108 Q N 0.463 120.220 119.800 -0.072 0.000 2.226 108 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 108 Q C 2.098 178.067 176.000 -0.051 0.000 0.975 108 Q CA 1.708 57.476 55.803 -0.058 0.000 0.866 108 Q CB -0.122 28.582 28.738 -0.056 0.000 0.915 108 Q HN 0.460 nan 8.270 nan 0.000 0.440 109 A N -0.981 121.805 122.820 -0.057 0.000 2.066 109 A HA 0.283 4.602 4.320 -0.002 0.000 0.218 109 A C 1.613 179.167 177.584 -0.049 0.000 1.157 109 A CA 1.051 53.056 52.037 -0.053 0.000 0.670 109 A CB -0.481 18.483 19.000 -0.059 0.000 0.804 109 A HN 0.716 nan 8.150 nan 0.000 0.453 110 G N -1.377 107.392 108.800 -0.051 0.000 2.148 110 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.203 110 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.203 110 G C 0.325 175.196 174.900 -0.048 0.000 0.993 110 G CA 0.316 45.389 45.100 -0.045 0.000 0.661 110 G HN 1.724 nan 8.290 nan 0.000 0.518 111 V N -1.576 118.303 119.914 -0.059 0.000 2.686 111 V HA 0.777 4.895 4.120 -0.002 0.000 0.295 111 V C 0.908 176.969 176.094 -0.055 0.000 1.055 111 V CA -0.164 62.097 62.300 -0.064 0.000 1.050 111 V CB 1.599 33.372 31.823 -0.083 0.000 0.984 111 V HN 0.044 nan 8.190 nan 0.000 0.482 112 K N 2.951 123.322 120.400 -0.047 0.000 2.374 112 K HA 0.382 4.701 4.320 -0.002 0.000 0.202 112 K C 0.027 176.616 176.600 -0.019 0.000 1.040 112 K CA 0.198 56.468 56.287 -0.028 0.000 1.085 112 K CB 0.417 32.906 32.500 -0.019 0.000 0.873 112 K HN 0.846 nan 8.250 nan 0.000 0.539 113 K N 0.627 120.999 120.400 -0.046 0.000 2.557 113 K HA 0.417 4.736 4.320 -0.002 0.000 0.261 113 K C -1.538 175.004 176.600 -0.096 0.000 0.932 113 K CA -0.432 55.828 56.287 -0.044 0.000 0.829 113 K CB 1.546 34.005 32.500 -0.068 0.000 1.358 113 K HN -0.124 nan 8.250 nan 0.000 0.430 114 I N 3.558 124.105 120.570 -0.039 0.000 2.495 114 I HA 0.182 4.350 4.170 -0.002 0.000 0.277 114 I C -0.714 175.425 176.117 0.036 0.000 1.045 114 I CA -0.648 60.607 61.300 -0.076 0.000 1.135 114 I CB 1.959 39.875 38.000 -0.140 0.000 1.241 114 I HN 0.498 nan 8.210 nan 0.000 0.469 115 T N 5.297 119.743 114.554 -0.181 0.000 2.794 115 T HA 0.337 4.685 4.350 -0.002 0.000 0.304 115 T C -0.312 174.407 174.700 0.030 0.000 0.973 115 T CA -0.341 61.660 62.100 -0.164 0.000 0.972 115 T CB -0.357 68.180 68.868 -0.553 0.000 0.952 115 T HN 0.346 nan 8.240 nan 0.000 0.509 116 Y N 1.580 121.923 120.300 0.072 0.000 2.458 116 Y HA 0.645 5.193 4.550 -0.003 0.000 0.322 116 Y C 1.036 177.037 175.900 0.167 0.000 1.259 116 Y CA -1.824 56.352 58.100 0.126 0.000 1.302 116 Y CB 0.623 39.190 38.460 0.178 0.000 1.314 116 Y HN 0.308 nan 8.280 nan 0.000 0.509 117 N N -0.713 118.130 118.700 0.238 0.000 2.511 117 N HA 0.115 4.854 4.740 -0.002 0.000 0.190 117 N C -0.523 175.097 175.510 0.184 0.000 1.037 117 N CA 0.879 54.016 53.050 0.145 0.000 0.895 117 N CB 0.461 39.052 38.487 0.174 0.000 1.149 117 N HN 0.778 nan 8.380 nan 0.000 0.437 118 T N -0.116 114.602 114.554 0.274 0.000 2.912 118 T HA 0.828 5.177 4.350 -0.002 0.000 0.288 118 T C -1.301 173.505 174.700 0.177 0.000 1.030 118 T CA -0.530 61.672 62.100 0.169 0.000 1.020 118 T CB 1.807 70.673 68.868 -0.004 0.000 1.056 118 T HN 0.280 nan 8.240 nan 0.000 0.480 119 A N 1.570 124.401 122.820 0.018 0.000 2.512 119 A HA 0.613 4.932 4.320 -0.002 0.000 0.294 119 A C -0.521 176.921 177.584 -0.236 0.000 1.054 119 A CA -1.032 50.857 52.037 -0.246 0.000 0.756 119 A CB 0.498 19.361 19.000 -0.228 0.000 1.293 119 A HN 0.780 nan 8.150 nan 0.000 0.395 120 Y N 1.320 121.614 120.300 -0.011 0.000 3.379 120 Y HA 0.647 5.196 4.550 -0.003 0.000 0.233 120 Y C 0.960 176.825 175.900 -0.057 0.000 0.858 120 Y CA 0.270 58.356 58.100 -0.023 0.000 0.983 120 Y CB -0.442 38.013 38.460 -0.009 0.000 1.160 120 Y HN 0.528 nan 8.280 nan 0.000 0.500 121 R N 0.707 121.487 120.500 0.467 0.000 2.272 121 R HA 0.378 4.717 4.340 -0.002 0.000 0.323 121 R C -1.722 174.688 176.300 0.184 0.000 1.002 121 R CA -0.647 55.560 56.100 0.177 0.000 0.900 121 R CB -0.746 29.600 30.300 0.076 0.000 1.151 121 R HN 0.501 nan 8.270 nan 0.000 0.507 122 I N 3.974 124.490 120.570 -0.090 0.000 2.821 122 I HA -0.082 4.087 4.170 -0.002 0.000 0.294 122 I C 0.876 176.966 176.117 -0.045 0.000 1.210 122 I CA 0.589 61.728 61.300 -0.268 0.000 1.430 122 I CB -0.075 37.509 38.000 -0.694 0.000 1.356 122 I HN 0.570 nan 8.210 nan 0.000 0.563 123 H N 8.303 127.360 119.070 -0.022 0.000 2.972 123 H HA 0.001 4.556 4.556 -0.002 0.000 0.343 123 H C -1.623 173.709 175.328 0.007 0.000 1.054 123 H CA -0.638 55.424 56.048 0.023 0.000 1.412 123 H CB 0.811 30.623 29.762 0.084 0.000 1.385 123 H HN 0.421 nan 8.280 nan 0.000 0.600 124 P HA -0.193 nan 4.420 nan 0.000 0.215 124 P C 1.179 178.674 177.300 0.326 0.000 1.153 124 P CA 1.374 64.564 63.100 0.151 0.000 0.853 124 P CB -0.038 31.690 31.700 0.047 0.000 0.788 125 F N 0.027 120.216 119.950 0.398 0.000 2.216 125 F HA -0.209 4.317 4.527 -0.002 0.000 0.300 125 F C 2.063 177.888 175.800 0.042 0.000 1.085 125 F CA 0.718 58.810 58.000 0.154 0.000 1.326 125 F CB -0.107 38.912 39.000 0.031 0.000 1.027 125 F HN -0.119 nan 8.300 nan 0.000 0.497 126 A N 1.028 123.894 122.820 0.076 0.000 1.883 126 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 126 A C 2.094 179.600 177.584 -0.130 0.000 1.186 126 A CA 1.958 53.947 52.037 -0.081 0.000 0.624 126 A CB -1.037 17.983 19.000 0.034 0.000 0.822 126 A HN 0.504 nan 8.150 nan 0.000 0.444 127 I N -0.993 119.524 120.570 -0.088 0.000 2.286 127 I HA -0.200 3.968 4.170 -0.002 0.000 0.245 127 I C 2.534 178.633 176.117 -0.030 0.000 1.104 127 I CA 1.515 62.752 61.300 -0.105 0.000 1.397 127 I CB -0.527 37.444 38.000 -0.047 0.000 1.072 127 I HN 0.518 nan 8.210 nan 0.000 0.417 128 E N 1.664 121.881 120.200 0.029 0.000 2.070 128 E HA -0.236 4.113 4.350 -0.002 0.000 0.197 128 E C 2.353 178.936 176.600 -0.029 0.000 1.004 128 E CA 1.429 57.866 56.400 0.061 0.000 0.805 128 E CB 0.011 29.838 29.700 0.213 0.000 0.744 128 E HN 0.437 nan 8.360 nan 0.000 0.451 129 L N -0.065 121.054 121.223 -0.173 0.000 1.973 129 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 129 L C 2.842 179.637 176.870 -0.125 0.000 1.073 129 L CA 1.304 56.005 54.840 -0.232 0.000 0.746 129 L CB -0.451 41.349 42.059 -0.432 0.000 0.891 129 L HN 0.271 nan 8.230 nan 0.000 0.433 130 M N -0.943 118.587 119.600 -0.118 0.000 2.195 130 M HA -0.215 4.264 4.480 -0.002 0.000 0.260 130 M C 2.227 178.534 176.300 0.012 0.000 1.066 130 M CA 1.835 57.101 55.300 -0.055 0.000 1.089 130 M CB -0.874 31.668 32.600 -0.097 0.000 1.377 130 M HN 0.322 nan 8.290 nan 0.000 0.411 131 T N 0.199 114.763 114.554 0.017 0.000 2.639 131 T HA -0.158 4.191 4.350 -0.002 0.000 0.261 131 T C 1.843 176.561 174.700 0.030 0.000 1.053 131 T CA 1.284 63.414 62.100 0.051 0.000 1.158 131 T CB -0.239 68.662 68.868 0.056 0.000 0.863 131 T HN 0.446 nan 8.240 nan 0.000 0.413 132 Q N 0.500 120.307 119.800 0.012 0.000 2.014 132 Q HA -0.137 4.202 4.340 -0.002 0.000 0.207 132 Q C 2.130 178.131 176.000 0.001 0.000 0.993 132 Q CA 1.418 57.226 55.803 0.009 0.000 0.850 132 Q CB -0.216 28.524 28.738 0.005 0.000 0.916 132 Q HN 0.158 nan 8.270 nan 0.000 0.417 133 K N 1.385 121.775 120.400 -0.016 0.000 2.616 133 K HA -0.091 4.227 4.320 -0.002 0.000 0.192 133 K C -0.519 176.080 176.600 -0.002 0.000 1.031 133 K CA 0.417 56.693 56.287 -0.019 0.000 1.004 133 K CB -0.312 32.162 32.500 -0.045 0.000 0.810 133 K HN 0.171 nan 8.250 nan 0.000 0.497 134 E N -0.710 119.499 120.200 0.016 0.000 2.294 134 E HA -0.213 4.136 4.350 -0.002 0.000 0.228 134 E C -0.966 175.658 176.600 0.040 0.000 1.253 134 E CA 0.357 56.776 56.400 0.032 0.000 0.716 134 E CB -1.544 28.170 29.700 0.023 0.000 1.184 134 E HN 0.008 nan 8.360 nan 0.000 0.374 135 V N 1.226 121.171 119.914 0.051 0.000 2.481 135 V HA 0.189 4.308 4.120 -0.002 0.000 0.286 135 V C 0.589 176.776 176.094 0.155 0.000 1.042 135 V CA -0.220 62.118 62.300 0.063 0.000 0.928 135 V CB 1.577 33.415 31.823 0.025 0.000 0.986 135 V HN 0.291 nan 8.190 nan 0.000 0.462 136 E N 4.502 124.791 120.200 0.149 0.000 2.214 136 E HA 0.580 4.928 4.350 -0.002 0.000 0.274 136 E C -1.662 175.126 176.600 0.314 0.000 0.977 136 E CA -0.712 55.817 56.400 0.216 0.000 0.827 136 E CB 1.692 31.439 29.700 0.078 0.000 1.130 136 E HN 0.644 nan 8.360 nan 0.000 0.394 137 Y N 0.060 120.443 120.300 0.138 0.000 2.350 137 Y HA 0.644 5.193 4.550 -0.003 0.000 0.338 137 Y C -1.233 174.850 175.900 0.306 0.000 0.961 137 Y CA -1.553 56.705 58.100 0.264 0.000 1.100 137 Y CB 0.949 39.663 38.460 0.423 0.000 1.179 137 Y HN 0.281 nan 8.280 nan 0.000 0.454 138 V N 3.826 123.901 119.914 0.268 0.000 2.823 138 V HA 0.423 4.541 4.120 -0.002 0.000 0.312 138 V C -0.593 175.267 176.094 -0.391 0.000 1.072 138 V CA -0.884 61.412 62.300 -0.006 0.000 0.937 138 V CB 1.972 33.766 31.823 -0.049 0.000 1.013 138 V HN 0.822 nan 8.190 nan 0.000 0.430 139 Q N 2.527 122.005 119.800 -0.537 0.000 2.222 139 Q HA 0.504 4.843 4.340 -0.002 0.000 0.252 139 Q C -1.540 174.345 176.000 -0.192 0.000 0.926 139 Q CA -0.376 54.966 55.803 -0.768 0.000 0.899 139 Q CB 1.495 29.916 28.738 -0.529 0.000 1.250 139 Q HN 0.926 nan 8.270 nan 0.000 0.441 140 H N 1.450 120.383 119.070 -0.229 0.000 3.137 140 H HA 0.270 4.825 4.556 -0.002 0.000 0.336 140 H C -1.338 173.983 175.328 -0.011 0.000 1.055 140 H CA -0.502 55.509 56.048 -0.062 0.000 1.349 140 H CB 0.916 30.689 29.762 0.019 0.000 1.939 140 H HN 0.568 nan 8.280 nan 0.000 0.487 141 D N 2.525 122.723 120.400 -0.337 0.000 2.358 141 D HA 0.159 4.798 4.640 -0.002 0.000 0.244 141 D C 0.105 176.342 176.300 -0.105 0.000 1.163 141 D CA -0.357 53.543 54.000 -0.167 0.000 0.945 141 D CB 1.538 42.246 40.800 -0.152 0.000 1.152 141 D HN 0.213 nan 8.370 nan 0.000 0.451 142 V N 3.707 123.617 119.914 -0.008 0.000 2.415 142 V HA 0.115 4.234 4.120 -0.002 0.000 0.267 142 V C -1.626 174.470 176.094 0.004 0.000 1.042 142 V CA -1.100 61.221 62.300 0.034 0.000 1.000 142 V CB 0.216 32.067 31.823 0.046 0.000 1.015 142 V HN 0.422 nan 8.190 nan 0.000 0.478 143 P HA 0.049 nan 4.420 nan 0.000 0.266 143 P C -0.252 177.053 177.300 0.009 0.000 1.195 143 P CA -0.348 62.757 63.100 0.009 0.000 0.768 143 P CB 0.495 32.220 31.700 0.043 0.000 0.838 144 R N 2.732 123.231 120.500 -0.001 0.000 2.401 144 R HA 0.280 4.618 4.340 -0.002 0.000 0.299 144 R C -0.224 176.079 176.300 0.006 0.000 1.064 144 R CA -0.410 55.690 56.100 0.001 0.000 1.000 144 R CB -0.599 29.697 30.300 -0.005 0.000 0.973 144 R HN 0.335 nan 8.270 nan 0.000 0.438 145 V N -0.462 119.457 119.914 0.009 0.000 2.769 145 V HA 0.523 4.642 4.120 -0.002 0.000 0.312 145 V C 0.104 176.203 176.094 0.008 0.000 1.061 145 V CA -1.351 60.956 62.300 0.012 0.000 0.931 145 V CB 1.702 33.539 31.823 0.024 0.000 1.010 145 V HN 0.534 nan 8.190 nan 0.000 0.433 146 K N 2.494 122.898 120.400 0.007 0.000 2.991 146 K HA 0.346 4.664 4.320 -0.002 0.000 0.338 146 K C 0.604 177.208 176.600 0.006 0.000 1.038 146 K CA -0.331 55.958 56.287 0.004 0.000 1.099 146 K CB -0.323 32.177 32.500 0.001 0.000 1.090 146 K HN 0.557 nan 8.250 nan 0.000 0.449 147 L N 0.000 121.226 121.223 0.005 0.000 2.949 147 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 147 L CA 0.000 54.844 54.840 0.007 0.000 0.813 147 L CB 0.000 42.063 42.059 0.006 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502