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 3kh9_1_A DATA FIRST_RESID 21 DATA SEQUENCE RGSHMLDPSE LPSALIGKPF PAFDLPSVQD PARRLTEADL KGKPALVNVW DATA SEQUENCE GTWCPSCRVE HPELTRLAEQ GVVIYGINYK DDNAAAIKWL NELHNPYLLS DATA SEQUENCE ISDADGTLGL DLGVYGAPET YLIDKQGIIR HKIVGVVDQK VWREQLAPLY DATA SEQUENCE QQLLD 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.308 176.300 0.013 0.000 0.893 21 R CA 0.000 56.102 56.100 0.004 0.000 0.921 21 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 22 G N 1.369 110.179 108.800 0.017 0.000 2.616 22 G HA2 0.275 4.237 3.960 0.003 0.000 0.268 22 G HA3 0.275 4.237 3.960 0.003 0.000 0.268 22 G C -0.214 174.712 174.900 0.043 0.000 1.213 22 G CA -0.255 44.860 45.100 0.025 0.000 0.926 22 G HN 0.692 nan 8.290 nan 0.000 0.523 23 S N -0.978 114.746 115.700 0.041 0.000 2.562 23 S HA 0.239 4.711 4.470 0.003 0.000 0.281 23 S C -0.149 174.509 174.600 0.096 0.000 1.333 23 S CA -0.465 57.768 58.200 0.054 0.000 1.052 23 S CB 0.841 64.056 63.200 0.025 0.000 0.884 23 S HN 0.803 nan 8.310 nan 0.000 0.506 24 H N 2.987 122.047 119.070 -0.017 0.000 2.840 24 H HA 0.349 4.906 4.556 0.002 0.000 0.340 24 H C -1.382 173.923 175.328 -0.038 0.000 1.004 24 H CA -0.862 55.171 56.048 -0.025 0.000 1.288 24 H CB 1.215 30.964 29.762 -0.021 0.000 1.607 24 H HN 0.575 nan 8.280 nan 0.000 0.522 25 M N 5.980 125.330 119.600 -0.416 0.000 2.180 25 M HA 0.234 4.716 4.480 0.003 0.000 0.350 25 M C -0.152 175.863 176.300 -0.474 0.000 1.125 25 M CA -0.743 54.363 55.300 -0.322 0.000 1.031 25 M CB 1.493 33.971 32.600 -0.203 0.000 1.623 25 M HN 0.523 nan 8.290 nan 0.000 0.451 26 L N 3.401 124.420 121.223 -0.341 0.000 2.461 26 L HA 0.049 4.391 4.340 0.003 0.000 0.272 26 L C 0.991 177.711 176.870 -0.250 0.000 1.197 26 L CA -0.221 54.415 54.840 -0.340 0.000 0.836 26 L CB 0.116 41.952 42.059 -0.372 0.000 1.105 26 L HN 0.654 nan 8.230 nan 0.000 0.477 27 D N 2.695 122.968 120.400 -0.212 0.000 2.357 27 D HA 0.067 4.709 4.640 0.003 0.000 0.242 27 D C -2.089 174.144 176.300 -0.112 0.000 1.153 27 D CA -1.505 52.412 54.000 -0.138 0.000 0.918 27 D CB 1.282 42.023 40.800 -0.100 0.000 1.181 27 D HN 0.220 nan 8.370 nan 0.000 0.435 28 P HA -0.213 nan 4.420 nan 0.000 0.217 28 P C 1.666 178.940 177.300 -0.042 0.000 1.151 28 P CA 2.087 65.153 63.100 -0.056 0.000 0.849 28 P CB -0.057 31.618 31.700 -0.041 0.000 0.787 29 S N -0.719 114.959 115.700 -0.036 0.000 2.447 29 S HA -0.155 4.317 4.470 0.003 0.000 0.233 29 S C 1.668 176.270 174.600 0.004 0.000 1.006 29 S CA 1.045 59.237 58.200 -0.013 0.000 0.957 29 S CB -0.981 62.212 63.200 -0.011 0.000 0.773 29 S HN 0.279 nan 8.310 nan 0.000 0.507 30 E N 0.588 120.769 120.200 -0.031 0.000 2.478 30 E HA 0.244 4.596 4.350 0.003 0.000 0.194 30 E C -0.078 176.522 176.600 0.000 0.000 1.045 30 E CA -0.212 56.179 56.400 -0.015 0.000 0.868 30 E CB -0.034 29.544 29.700 -0.203 0.000 0.885 30 E HN 0.545 nan 8.360 nan 0.000 0.505 31 L N 1.954 123.160 121.223 -0.029 0.000 2.453 31 L HA 0.028 4.370 4.340 0.003 0.000 0.272 31 L C -1.444 175.418 176.870 -0.013 0.000 1.182 31 L CA -1.318 53.510 54.840 -0.020 0.000 0.858 31 L CB 0.262 42.302 42.059 -0.032 0.000 1.120 31 L HN -0.152 nan 8.230 nan 0.000 0.474 32 P HA -0.196 nan 4.420 nan 0.000 0.217 32 P C 1.440 178.678 177.300 -0.103 0.000 1.148 32 P CA 1.334 64.367 63.100 -0.112 0.000 0.828 32 P CB 0.168 31.776 31.700 -0.154 0.000 0.783 33 S N -1.466 114.199 115.700 -0.058 0.000 2.522 33 S HA 0.102 4.574 4.470 0.003 0.000 0.227 33 S C 1.951 176.551 174.600 0.000 0.000 0.986 33 S CA 0.581 58.764 58.200 -0.028 0.000 0.929 33 S CB -1.008 62.184 63.200 -0.014 0.000 0.769 33 S HN 0.101 nan 8.310 nan 0.000 0.529 34 A N 2.143 124.966 122.820 0.005 0.000 1.883 34 A HA 0.126 4.448 4.320 0.003 0.000 0.217 34 A C 2.040 179.642 177.584 0.030 0.000 1.186 34 A CA 1.353 53.399 52.037 0.016 0.000 0.624 34 A CB -0.639 18.370 19.000 0.016 0.000 0.822 34 A HN 0.585 nan 8.150 nan 0.000 0.444 35 L N 0.516 121.774 121.223 0.058 0.000 2.700 35 L HA 0.184 4.526 4.340 0.003 0.000 0.234 35 L C -0.487 176.431 176.870 0.080 0.000 1.156 35 L CA -0.691 54.187 54.840 0.063 0.000 0.946 35 L CB 0.100 42.198 42.059 0.065 0.000 1.216 35 L HN 0.211 nan 8.230 nan 0.000 0.493 36 I N 1.394 122.007 120.570 0.072 0.000 2.741 36 I HA 0.009 4.181 4.170 0.003 0.000 0.288 36 I C 1.594 177.754 176.117 0.071 0.000 1.192 36 I CA 1.001 62.349 61.300 0.081 0.000 1.426 36 I CB -0.485 37.554 38.000 0.066 0.000 1.367 36 I HN 0.427 nan 8.210 nan 0.000 0.563 37 G N 5.390 114.240 108.800 0.083 0.000 2.184 37 G HA2 -0.239 3.723 3.960 0.003 0.000 0.264 37 G HA3 -0.239 3.723 3.960 0.003 0.000 0.264 37 G C 0.361 175.300 174.900 0.064 0.000 0.975 37 G CA -0.091 45.051 45.100 0.070 0.000 0.642 37 G HN 0.514 nan 8.290 nan 0.000 0.536 38 K N 1.066 121.506 120.400 0.067 0.000 2.138 38 K HA 0.506 4.828 4.320 0.003 0.000 0.263 38 K C -2.423 174.222 176.600 0.075 0.000 0.965 38 K CA -2.316 54.003 56.287 0.055 0.000 0.868 38 K CB 1.817 34.336 32.500 0.031 0.000 1.083 38 K HN 0.107 nan 8.250 nan 0.000 0.443 39 P HA 0.008 nan 4.420 nan 0.000 0.268 39 P C -0.129 177.242 177.300 0.119 0.000 1.205 39 P CA -0.251 62.914 63.100 0.109 0.000 0.771 39 P CB 0.294 32.045 31.700 0.086 0.000 0.858 40 F N 4.540 124.519 119.950 0.049 0.000 2.623 40 F HA 0.032 4.560 4.527 0.000 0.000 0.383 40 F C -1.450 174.385 175.800 0.058 0.000 1.077 40 F CA -0.758 57.267 58.000 0.042 0.000 1.268 40 F CB -0.506 38.535 39.000 0.069 0.000 1.053 40 F HN 0.280 nan 8.300 nan 0.000 0.571 41 P HA 0.070 nan 4.420 nan 0.000 0.265 41 P C -1.096 176.359 177.300 0.259 0.000 1.187 41 P CA -0.028 63.068 63.100 -0.007 0.000 0.766 41 P CB 0.450 32.051 31.700 -0.165 0.000 0.820 42 A N 3.417 126.339 122.820 0.169 0.000 2.407 42 A HA 0.581 4.903 4.320 0.003 0.000 0.248 42 A C -0.210 177.522 177.584 0.246 0.000 1.082 42 A CA 0.202 52.321 52.037 0.137 0.000 0.785 42 A CB -0.620 18.404 19.000 0.039 0.000 1.020 42 A HN 0.565 nan 8.150 nan 0.000 0.489 43 F N -0.782 119.202 119.950 0.056 0.000 2.693 43 F HA 0.682 5.205 4.527 -0.006 0.000 0.309 43 F C -1.344 174.470 175.800 0.025 0.000 1.129 43 F CA -1.215 56.810 58.000 0.043 0.000 0.948 43 F CB 1.617 40.658 39.000 0.069 0.000 1.315 43 F HN 0.403 nan 8.300 nan 0.000 0.447 44 D N 2.903 123.398 120.400 0.160 0.000 2.402 44 D HA 0.540 5.182 4.640 0.003 0.000 0.252 44 D C -1.681 174.724 176.300 0.176 0.000 1.294 44 D CA 0.096 54.133 54.000 0.061 0.000 0.948 44 D CB 1.552 42.352 40.800 -0.001 0.000 1.202 44 D HN 0.704 nan 8.370 nan 0.000 0.561 45 L N 3.595 124.974 121.223 0.260 0.000 2.393 45 L HA 0.551 4.893 4.340 0.003 0.000 0.260 45 L C -2.297 174.652 176.870 0.132 0.000 1.002 45 L CA -1.984 52.974 54.840 0.196 0.000 0.818 45 L CB 2.888 45.077 42.059 0.216 0.000 1.369 45 L HN 0.151 nan 8.230 nan 0.000 0.412 46 P HA 0.072 nan 4.420 nan 0.000 0.272 46 P C -0.592 176.745 177.300 0.061 0.000 1.223 46 P CA -0.338 62.796 63.100 0.056 0.000 0.784 46 P CB 1.126 32.845 31.700 0.032 0.000 0.923 47 S N 1.092 116.830 115.700 0.063 0.000 2.585 47 S HA 0.080 4.552 4.470 0.003 0.000 0.273 47 S C 1.427 176.061 174.600 0.057 0.000 1.339 47 S CA -0.554 57.687 58.200 0.068 0.000 1.028 47 S CB 0.097 63.342 63.200 0.074 0.000 0.906 47 S HN 0.210 nan 8.310 nan 0.000 0.528 48 V N 2.782 122.737 119.914 0.068 0.000 2.287 48 V HA -0.198 3.924 4.120 0.003 0.000 0.248 48 V C 2.751 178.889 176.094 0.074 0.000 1.053 48 V CA 2.258 64.599 62.300 0.067 0.000 1.027 48 V CB -1.162 30.730 31.823 0.114 0.000 0.646 48 V HN 0.925 nan 8.190 nan 0.000 0.447 49 Q N -1.013 118.840 119.800 0.088 0.000 2.331 49 Q HA -0.007 4.335 4.340 0.003 0.000 0.203 49 Q C 0.383 176.419 176.000 0.060 0.000 0.944 49 Q CA 0.835 56.686 55.803 0.081 0.000 0.892 49 Q CB 0.320 29.112 28.738 0.091 0.000 0.983 49 Q HN 0.521 nan 8.270 nan 0.000 0.482 50 D N -0.912 119.521 120.400 0.054 0.000 2.479 50 D HA 0.113 4.755 4.640 0.003 0.000 0.246 50 D C -2.184 174.138 176.300 0.037 0.000 1.336 50 D CA -2.124 51.901 54.000 0.042 0.000 0.967 50 D CB 1.588 42.412 40.800 0.041 0.000 1.275 50 D HN -0.178 nan 8.370 nan 0.000 0.577 51 P HA -0.014 nan 4.420 nan 0.000 0.226 51 P C 0.847 178.161 177.300 0.023 0.000 1.153 51 P CA 0.369 63.483 63.100 0.024 0.000 0.777 51 P CB 0.389 32.099 31.700 0.017 0.000 0.794 52 A N -0.385 122.448 122.820 0.022 0.000 2.178 52 A HA 0.001 4.323 4.320 0.003 0.000 0.211 52 A C 1.514 179.111 177.584 0.021 0.000 1.157 52 A CA -0.052 51.997 52.037 0.019 0.000 0.780 52 A CB -0.628 18.382 19.000 0.017 0.000 0.828 52 A HN 0.039 nan 8.150 nan 0.000 0.476 53 R N 1.322 121.838 120.500 0.027 0.000 2.229 53 R HA 0.290 4.632 4.340 0.003 0.000 0.328 53 R C -0.876 175.445 176.300 0.034 0.000 1.009 53 R CA -0.545 55.573 56.100 0.029 0.000 0.864 53 R CB 0.400 30.721 30.300 0.035 0.000 1.085 53 R HN 0.154 nan 8.270 nan 0.000 0.453 54 R N 4.816 125.331 120.500 0.025 0.000 2.474 54 R HA 0.453 4.796 4.340 0.003 0.000 0.295 54 R C -0.379 175.935 176.300 0.023 0.000 0.980 54 R CA -0.736 55.381 56.100 0.028 0.000 0.934 54 R CB 1.188 31.495 30.300 0.011 0.000 1.101 54 R HN 0.534 nan 8.270 nan 0.000 0.469 55 L N 0.793 122.049 121.223 0.055 0.000 2.341 55 L HA 0.611 4.953 4.340 0.003 0.000 0.267 55 L C 0.571 177.378 176.870 -0.105 0.000 1.009 55 L CA -0.695 54.170 54.840 0.041 0.000 0.819 55 L CB 2.280 44.434 42.059 0.159 0.000 1.323 55 L HN 0.781 nan 8.230 nan 0.000 0.425 56 T N -3.720 110.610 114.554 -0.373 0.000 2.838 56 T HA 0.214 4.566 4.350 0.003 0.000 0.292 56 T C 0.627 174.694 174.700 -1.054 0.000 1.113 56 T CA -0.603 60.925 62.100 -0.953 0.000 1.008 56 T CB 1.579 70.146 68.868 -0.502 0.000 1.259 56 T HN 0.680 nan 8.240 nan 0.000 0.520 57 E N 0.671 120.181 120.200 -1.151 0.000 2.267 57 E HA -0.128 4.224 4.350 0.003 0.000 0.197 57 E C 1.864 178.328 176.600 -0.226 0.000 0.998 57 E CA 1.609 57.781 56.400 -0.381 0.000 0.830 57 E CB -0.912 28.777 29.700 -0.017 0.000 0.751 57 E HN 0.767 nan 8.360 nan 0.000 0.491 58 A N 1.746 124.424 122.820 -0.237 0.000 2.015 58 A HA -0.131 4.191 4.320 0.003 0.000 0.219 58 A C 1.697 179.193 177.584 -0.145 0.000 1.163 58 A CA 1.304 53.253 52.037 -0.146 0.000 0.646 58 A CB -0.248 18.680 19.000 -0.120 0.000 0.806 58 A HN 0.150 nan 8.150 nan 0.000 0.448 59 D N -0.066 120.222 120.400 -0.188 0.000 2.371 59 D HA -0.023 4.619 4.640 0.003 0.000 0.221 59 D C 1.364 177.478 176.300 -0.310 0.000 0.986 59 D CA 0.666 54.559 54.000 -0.179 0.000 0.899 59 D CB 0.018 40.733 40.800 -0.143 0.000 0.902 59 D HN 0.482 nan 8.370 nan 0.000 0.530 60 L N 0.044 121.050 121.223 -0.362 0.000 2.585 60 L HA 0.103 4.445 4.340 0.003 0.000 0.226 60 L C 0.787 177.550 176.870 -0.179 0.000 1.113 60 L CA 0.197 54.706 54.840 -0.552 0.000 0.876 60 L CB 0.197 41.912 42.059 -0.573 0.000 1.072 60 L HN -0.255 nan 8.230 nan 0.000 0.468 61 K N 0.022 120.368 120.400 -0.089 0.000 2.118 61 K HA 0.530 4.852 4.320 0.003 0.000 0.264 61 K C 0.726 177.355 176.600 0.049 0.000 1.000 61 K CA 0.431 56.720 56.287 0.003 0.000 0.929 61 K CB 1.589 34.086 32.500 -0.005 0.000 1.021 61 K HN 0.053 nan 8.250 nan 0.000 0.463 62 G N 1.614 110.456 108.800 0.070 0.000 3.180 62 G HA2 -0.163 3.799 3.960 0.003 0.000 0.197 62 G HA3 -0.163 3.799 3.960 0.003 0.000 0.197 62 G C -0.532 174.418 174.900 0.084 0.000 1.149 62 G CA -0.513 44.629 45.100 0.071 0.000 0.847 62 G HN 0.459 nan 8.290 nan 0.000 0.469 63 K N 1.287 121.762 120.400 0.124 0.000 2.375 63 K HA 0.580 4.902 4.320 0.003 0.000 0.249 63 K C -2.998 173.692 176.600 0.150 0.000 0.942 63 K CA -2.057 54.300 56.287 0.116 0.000 0.806 63 K CB 3.032 35.602 32.500 0.116 0.000 1.227 63 K HN 0.012 nan 8.250 nan 0.000 0.430 64 P HA 0.123 nan 4.420 nan 0.000 0.268 64 P C -1.313 176.173 177.300 0.311 0.000 1.205 64 P CA -0.142 63.065 63.100 0.178 0.000 0.771 64 P CB 0.879 32.600 31.700 0.036 0.000 0.858 65 A N 2.440 125.460 122.820 0.333 0.000 2.601 65 A HA 0.652 4.974 4.320 0.003 0.000 0.291 65 A C -1.551 176.180 177.584 0.244 0.000 1.075 65 A CA -0.692 51.485 52.037 0.234 0.000 0.671 65 A CB 0.786 19.885 19.000 0.165 0.000 1.277 65 A HN 0.387 nan 8.150 nan 0.000 0.417 66 L N 0.583 121.888 121.223 0.136 0.000 2.322 66 L HA 0.672 5.014 4.340 0.003 0.000 0.279 66 L C -0.795 176.221 176.870 0.243 0.000 1.036 66 L CA -1.086 53.872 54.840 0.197 0.000 0.807 66 L CB 1.739 43.871 42.059 0.121 0.000 1.226 66 L HN 0.413 nan 8.230 nan 0.000 0.433 67 V N 2.222 122.343 119.914 0.346 0.000 2.350 67 V HA 0.282 4.404 4.120 0.003 0.000 0.285 67 V C -0.181 176.150 176.094 0.395 0.000 1.014 67 V CA -0.616 61.908 62.300 0.374 0.000 0.831 67 V CB 1.301 33.352 31.823 0.379 0.000 1.000 67 V HN 0.750 nan 8.190 nan 0.000 0.433 68 N N 3.980 122.892 118.700 0.353 0.000 2.424 68 N HA 0.439 5.181 4.740 0.003 0.000 0.271 68 N C -1.065 174.659 175.510 0.356 0.000 0.985 68 N CA -0.310 52.953 53.050 0.354 0.000 0.921 68 N CB 2.140 40.871 38.487 0.406 0.000 1.149 68 N HN 0.404 nan 8.380 nan 0.000 0.492 69 V N 5.527 125.621 119.914 0.300 0.000 2.407 69 V HA 0.516 4.638 4.120 0.003 0.000 0.278 69 V C 0.001 176.240 176.094 0.242 0.000 1.037 69 V CA -0.488 61.938 62.300 0.210 0.000 0.900 69 V CB 0.536 32.428 31.823 0.115 0.000 0.983 69 V HN 0.630 nan 8.190 nan 0.000 0.459 70 W N 3.136 124.410 121.300 -0.044 0.000 3.042 70 W HA 0.876 5.541 4.660 0.008 0.000 0.342 70 W C -0.485 175.790 176.519 -0.406 0.000 1.240 70 W CA -1.002 56.230 57.345 -0.188 0.000 1.166 70 W CB 1.707 31.142 29.460 -0.041 0.000 1.469 70 W HN 0.839 nan 8.180 nan 0.000 0.579 71 G N -0.335 107.982 108.800 -0.806 0.000 2.698 71 G HA2 0.367 4.329 3.960 0.003 0.000 0.293 71 G HA3 0.367 4.329 3.960 0.003 0.000 0.293 71 G C -0.481 173.618 174.900 -1.335 0.000 1.437 71 G CA -0.268 43.975 45.100 -1.428 0.000 0.852 71 G HN 0.507 nan 8.290 nan 0.000 0.499 72 T N 0.817 114.660 114.554 -1.185 0.000 2.962 72 T HA -0.048 4.304 4.350 0.003 0.000 0.270 72 T C 1.655 176.069 174.700 -0.476 0.000 1.088 72 T CA 1.824 63.272 62.100 -1.088 0.000 1.127 72 T CB -0.270 68.165 68.868 -0.722 0.000 0.883 72 T HN 0.595 nan 8.240 nan 0.000 0.493 73 W N -0.141 121.040 121.300 -0.199 0.000 2.961 73 W HA 0.323 4.984 4.660 0.002 0.000 0.240 73 W C 0.473 176.995 176.519 0.005 0.000 1.305 73 W CA -0.724 56.582 57.345 -0.066 0.000 1.465 73 W CB -1.201 28.217 29.460 -0.070 0.000 1.135 73 W HN 0.207 nan 8.180 nan 0.000 0.688 74 C N 4.486 123.630 119.300 -0.260 0.000 2.301 74 C HA 0.357 4.819 4.460 0.003 0.000 0.313 74 C C -0.634 174.413 174.990 0.096 0.000 1.121 74 C CA -2.063 56.873 59.018 -0.137 0.000 1.507 74 C CB 0.070 27.430 27.740 -0.633 0.000 1.975 74 C HN -0.134 nan 8.230 nan 0.000 0.425 75 P HA -0.099 nan 4.420 nan 0.000 0.216 75 P C 1.777 179.163 177.300 0.144 0.000 1.150 75 P CA 1.435 64.636 63.100 0.169 0.000 0.837 75 P CB 0.199 31.979 31.700 0.133 0.000 0.786 76 S N -1.293 114.480 115.700 0.122 0.000 2.399 76 S HA -0.159 4.313 4.470 0.003 0.000 0.231 76 S C 1.948 176.621 174.600 0.121 0.000 1.022 76 S CA 1.242 59.503 58.200 0.101 0.000 0.983 76 S CB -1.254 61.998 63.200 0.087 0.000 0.803 76 S HN 0.266 nan 8.310 nan 0.000 0.480 77 C N 1.085 120.484 119.300 0.165 0.000 2.440 77 C HA 0.044 4.506 4.460 0.003 0.000 0.278 77 C C 2.732 177.903 174.990 0.303 0.000 1.295 77 C CA 0.351 59.521 59.018 0.253 0.000 1.738 77 C CB -1.127 26.788 27.740 0.291 0.000 1.987 77 C HN 0.578 nan 8.230 nan 0.000 0.492 78 R N 0.874 121.557 120.500 0.305 0.000 2.081 78 R HA -0.124 4.218 4.340 0.003 0.000 0.235 78 R C 1.967 178.250 176.300 -0.029 0.000 1.131 78 R CA 1.615 57.707 56.100 -0.013 0.000 0.960 78 R CB -0.268 30.012 30.300 -0.035 0.000 0.856 78 R HN 0.388 nan 8.270 nan 0.000 0.436 79 V N 0.996 120.930 119.914 0.033 0.000 2.515 79 V HA -0.176 3.946 4.120 0.003 0.000 0.250 79 V C 2.218 178.323 176.094 0.018 0.000 1.058 79 V CA 1.977 64.286 62.300 0.014 0.000 1.064 79 V CB -0.383 31.456 31.823 0.027 0.000 0.675 79 V HN 0.460 nan 8.190 nan 0.000 0.461 80 E N -1.028 119.200 120.200 0.048 0.000 2.274 80 E HA -0.225 4.128 4.350 0.003 0.000 0.194 80 E C 2.161 178.753 176.600 -0.014 0.000 0.996 80 E CA 0.504 56.919 56.400 0.026 0.000 0.840 80 E CB -0.126 29.608 29.700 0.056 0.000 0.772 80 E HN 0.699 nan 8.360 nan 0.000 0.491 81 H N 0.523 119.526 119.070 -0.112 0.000 2.319 81 H HA -0.088 4.470 4.556 0.003 0.000 0.297 81 H C -0.682 174.519 175.328 -0.212 0.000 1.097 81 H CA 2.172 58.103 56.048 -0.194 0.000 1.285 81 H CB -0.708 28.903 29.762 -0.253 0.000 1.368 81 H HN 0.256 nan 8.280 nan 0.000 0.495 82 P HA -0.129 nan 4.420 nan 0.000 0.216 82 P C 1.416 178.609 177.300 -0.178 0.000 1.150 82 P CA 1.707 64.730 63.100 -0.127 0.000 0.837 82 P CB -0.082 31.567 31.700 -0.085 0.000 0.786 83 E N -0.009 120.094 120.200 -0.162 0.000 2.110 83 E HA -0.143 4.209 4.350 0.003 0.000 0.193 83 E C 1.884 178.313 176.600 -0.284 0.000 0.988 83 E CA 1.129 57.415 56.400 -0.190 0.000 0.804 83 E CB -1.175 28.449 29.700 -0.127 0.000 0.745 83 E HN 0.126 nan 8.360 nan 0.000 0.458 84 L N 0.023 121.053 121.223 -0.322 0.000 2.056 84 L HA -0.140 4.202 4.340 0.003 0.000 0.207 84 L C 2.419 179.014 176.870 -0.458 0.000 1.078 84 L CA 1.672 56.263 54.840 -0.415 0.000 0.749 84 L CB -0.786 40.972 42.059 -0.503 0.000 0.901 84 L HN 0.222 nan 8.230 nan 0.000 0.433 85 T N -0.883 113.402 114.554 -0.449 0.000 2.708 85 T HA -0.233 4.119 4.350 0.003 0.000 0.266 85 T C 2.020 176.543 174.700 -0.296 0.000 1.037 85 T CA 1.246 63.124 62.100 -0.369 0.000 1.146 85 T CB -0.232 68.451 68.868 -0.308 0.000 0.865 85 T HN 0.228 nan 8.240 nan 0.000 0.435 86 R N 0.426 120.760 120.500 -0.276 0.000 2.103 86 R HA -0.045 4.297 4.340 0.003 0.000 0.242 86 R C 2.345 178.453 176.300 -0.319 0.000 1.142 86 R CA 1.230 57.178 56.100 -0.253 0.000 0.960 86 R CB -0.422 29.742 30.300 -0.226 0.000 0.858 86 R HN 0.384 nan 8.270 nan 0.000 0.439 87 L N -0.518 120.446 121.223 -0.432 0.000 2.056 87 L HA -0.082 4.260 4.340 0.003 0.000 0.207 87 L C 2.656 179.278 176.870 -0.413 0.000 1.078 87 L CA 1.123 55.623 54.840 -0.565 0.000 0.749 87 L CB -0.544 41.027 42.059 -0.813 0.000 0.901 87 L HN 0.280 nan 8.230 nan 0.000 0.433 88 A N 0.119 122.726 122.820 -0.356 0.000 1.940 88 A HA -0.235 4.087 4.320 0.003 0.000 0.219 88 A C 2.128 179.590 177.584 -0.202 0.000 1.176 88 A CA 1.719 53.592 52.037 -0.273 0.000 0.631 88 A CB -0.477 18.352 19.000 -0.286 0.000 0.814 88 A HN 0.464 nan 8.150 nan 0.000 0.446 89 E N -0.512 119.569 120.200 -0.199 0.000 2.265 89 E HA -0.194 4.159 4.350 0.003 0.000 0.196 89 E C 1.625 178.153 176.600 -0.120 0.000 0.996 89 E CA 1.151 57.464 56.400 -0.145 0.000 0.832 89 E CB -0.110 29.506 29.700 -0.140 0.000 0.756 89 E HN 0.754 nan 8.360 nan 0.000 0.491 90 Q N -0.924 118.788 119.800 -0.146 0.000 2.280 90 Q HA 0.141 4.483 4.340 0.003 0.000 0.201 90 Q C 0.677 176.640 176.000 -0.062 0.000 0.890 90 Q CA 0.322 56.065 55.803 -0.100 0.000 0.947 90 Q CB 1.215 29.880 28.738 -0.122 0.000 1.081 90 Q HN 0.344 nan 8.270 nan 0.000 0.502 91 G N 0.291 109.042 108.800 -0.082 0.000 2.141 91 G HA2 -0.220 3.742 3.960 0.003 0.000 0.231 91 G HA3 -0.220 3.742 3.960 0.003 0.000 0.231 91 G C 0.027 174.915 174.900 -0.019 0.000 0.984 91 G CA -0.219 44.861 45.100 -0.034 0.000 0.660 91 G HN 0.199 nan 8.290 nan 0.000 0.525 92 V N 1.544 121.382 119.914 -0.125 0.000 2.470 92 V HA 0.373 4.496 4.120 0.003 0.000 0.276 92 V C 1.208 177.196 176.094 -0.176 0.000 1.040 92 V CA -0.492 61.700 62.300 -0.180 0.000 1.008 92 V CB 1.522 33.044 31.823 -0.503 0.000 0.990 92 V HN 0.262 nan 8.190 nan 0.000 0.477 93 V N 7.596 127.450 119.914 -0.101 0.000 2.521 93 V HA 0.274 4.396 4.120 0.003 0.000 0.286 93 V C 0.125 176.018 176.094 -0.335 0.000 1.034 93 V CA 0.289 62.453 62.300 -0.227 0.000 1.045 93 V CB 0.546 32.249 31.823 -0.200 0.000 0.974 93 V HN 0.640 nan 8.190 nan 0.000 0.480 94 I N 5.789 126.121 120.570 -0.397 0.000 2.499 94 I HA 0.452 4.624 4.170 0.003 0.000 0.288 94 I C -1.157 174.854 176.117 -0.176 0.000 1.048 94 I CA -0.635 60.521 61.300 -0.240 0.000 1.062 94 I CB 1.794 39.702 38.000 -0.153 0.000 1.238 94 I HN 0.431 nan 8.210 nan 0.000 0.426 95 Y N 3.269 123.691 120.300 0.204 0.000 2.387 95 Y HA 0.700 5.254 4.550 0.006 0.000 0.336 95 Y C 0.749 176.740 175.900 0.152 0.000 1.067 95 Y CA -1.067 57.136 58.100 0.171 0.000 1.114 95 Y CB 1.941 40.433 38.460 0.054 0.000 1.208 95 Y HN 0.541 nan 8.280 nan 0.000 0.458 96 G N 2.768 111.624 108.800 0.093 0.000 2.368 96 G HA2 0.614 4.576 3.960 0.003 0.000 0.320 96 G HA3 0.614 4.576 3.960 0.003 0.000 0.320 96 G C -1.063 173.843 174.900 0.009 0.000 1.158 96 G CA -0.673 44.267 45.100 -0.267 0.000 0.912 96 G HN 0.613 nan 8.290 nan 0.000 0.456 97 I N 2.572 123.178 120.570 0.060 0.000 2.306 97 I HA 0.138 4.310 4.170 0.003 0.000 0.288 97 I C 0.390 176.339 176.117 -0.281 0.000 1.036 97 I CA -0.562 60.706 61.300 -0.053 0.000 1.221 97 I CB 1.231 39.226 38.000 -0.009 0.000 1.385 97 I HN 0.453 nan 8.210 nan 0.000 0.472 98 N N 6.805 125.224 118.700 -0.469 0.000 2.415 98 N HA 0.021 4.763 4.740 0.003 0.000 0.250 98 N C -1.278 173.980 175.510 -0.420 0.000 1.127 98 N CA -0.277 52.214 53.050 -0.932 0.000 0.945 98 N CB 0.522 38.485 38.487 -0.873 0.000 1.196 98 N HN 0.452 nan 8.380 nan 0.000 0.499 99 Y N 4.421 124.479 120.300 -0.404 0.000 2.341 99 Y HA 0.158 4.709 4.550 0.002 0.000 0.340 99 Y C 0.276 176.230 175.900 0.090 0.000 0.997 99 Y CA -0.364 57.684 58.100 -0.087 0.000 1.149 99 Y CB 0.557 39.048 38.460 0.052 0.000 1.171 99 Y HN 0.515 nan 8.280 nan 0.000 0.494 100 K N 3.725 123.821 120.400 -0.507 0.000 3.490 100 K HA -0.281 4.041 4.320 0.003 0.000 0.273 100 K C -1.048 175.483 176.600 -0.116 0.000 0.916 100 K CA 1.248 57.273 56.287 -0.437 0.000 0.718 100 K CB -0.851 31.212 32.500 -0.728 0.000 1.477 100 K HN 0.703 nan 8.250 nan 0.000 0.452 101 D N 0.213 120.566 120.400 -0.078 0.000 2.450 101 D HA 0.196 4.838 4.640 0.003 0.000 0.238 101 D C -1.098 175.157 176.300 -0.075 0.000 1.020 101 D CA -0.766 53.230 54.000 -0.006 0.000 1.010 101 D CB 1.401 42.078 40.800 -0.204 0.000 1.342 101 D HN 0.112 nan 8.370 nan 0.000 0.530 102 D N 0.368 120.736 120.400 -0.054 0.000 2.325 102 D HA 0.038 4.680 4.640 0.003 0.000 0.251 102 D C 1.049 177.310 176.300 -0.065 0.000 1.196 102 D CA 0.098 54.068 54.000 -0.051 0.000 0.866 102 D CB 0.446 41.234 40.800 -0.021 0.000 1.101 102 D HN 0.317 nan 8.370 nan 0.000 0.476 103 N N 3.652 122.322 118.700 -0.050 0.000 2.084 103 N HA -0.238 4.504 4.740 0.003 0.000 0.190 103 N C 1.495 177.010 175.510 0.008 0.000 1.030 103 N CA 1.325 54.355 53.050 -0.033 0.000 0.849 103 N CB 0.018 38.491 38.487 -0.023 0.000 1.012 103 N HN 0.517 nan 8.380 nan 0.000 0.423 104 A N 1.002 123.831 122.820 0.015 0.000 1.908 104 A HA -0.046 4.276 4.320 0.003 0.000 0.218 104 A C 2.439 180.060 177.584 0.061 0.000 1.181 104 A CA 2.075 54.135 52.037 0.039 0.000 0.627 104 A CB -1.001 18.018 19.000 0.031 0.000 0.818 104 A HN 0.507 nan 8.150 nan 0.000 0.445 105 A N -0.286 122.559 122.820 0.042 0.000 1.898 105 A HA 0.189 4.511 4.320 0.003 0.000 0.216 105 A C 2.521 180.158 177.584 0.088 0.000 1.181 105 A CA 2.058 54.130 52.037 0.059 0.000 0.620 105 A CB -1.046 17.954 19.000 0.001 0.000 0.819 105 A HN 1.091 nan 8.150 nan 0.000 0.442 106 A N -0.025 122.813 122.820 0.030 0.000 1.908 106 A HA -0.116 4.206 4.320 0.003 0.000 0.218 106 A C 2.127 179.908 177.584 0.328 0.000 1.181 106 A CA 1.600 53.730 52.037 0.155 0.000 0.627 106 A CB -0.626 18.351 19.000 -0.039 0.000 0.818 106 A HN 0.501 nan 8.150 nan 0.000 0.445 107 I N -0.030 120.661 120.570 0.201 0.000 2.179 107 I HA -0.296 3.876 4.170 0.003 0.000 0.242 107 I C 2.367 178.605 176.117 0.202 0.000 1.088 107 I CA 1.554 62.968 61.300 0.189 0.000 1.357 107 I CB -0.276 37.796 38.000 0.120 0.000 1.051 107 I HN 0.304 nan 8.210 nan 0.000 0.409 108 K N -0.060 120.458 120.400 0.196 0.000 2.059 108 K HA -0.259 4.063 4.320 0.003 0.000 0.212 108 K C 1.909 178.661 176.600 0.254 0.000 1.050 108 K CA 1.831 58.238 56.287 0.199 0.000 0.927 108 K CB -0.738 31.875 32.500 0.188 0.000 0.714 108 K HN 0.328 nan 8.250 nan 0.000 0.447 109 W N 1.649 122.989 121.300 0.066 0.000 2.338 109 W HA -0.085 4.579 4.660 0.007 0.000 0.304 109 W C 2.122 178.612 176.519 -0.049 0.000 1.212 109 W CA 0.999 58.343 57.345 -0.001 0.000 1.264 109 W CB -0.624 28.881 29.460 0.075 0.000 1.142 109 W HN -0.019 nan 8.180 nan 0.000 0.512 110 L N 0.266 121.662 121.223 0.290 0.000 2.376 110 L HA -0.157 4.185 4.340 0.003 0.000 0.219 110 L C 1.759 178.694 176.870 0.108 0.000 1.133 110 L CA 0.696 55.648 54.840 0.188 0.000 0.816 110 L CB -0.614 41.594 42.059 0.249 0.000 0.933 110 L HN 0.009 nan 8.230 nan 0.000 0.449 111 N N -0.112 118.645 118.700 0.094 0.000 2.428 111 N HA -0.073 4.669 4.740 0.003 0.000 0.181 111 N C 2.104 177.614 175.510 -0.000 0.000 1.028 111 N CA 1.328 54.407 53.050 0.049 0.000 0.877 111 N CB -0.251 38.272 38.487 0.059 0.000 1.064 111 N HN 0.308 nan 8.380 nan 0.000 0.434 112 E N 1.641 121.827 120.200 -0.022 0.000 2.150 112 E HA 0.043 4.395 4.350 0.003 0.000 0.193 112 E C 1.151 177.666 176.600 -0.142 0.000 0.985 112 E CA 0.772 57.125 56.400 -0.079 0.000 0.814 112 E CB -0.494 29.146 29.700 -0.099 0.000 0.752 112 E HN 0.285 nan 8.360 nan 0.000 0.466 113 L N -2.273 118.833 121.223 -0.194 0.000 2.347 113 L HA 0.679 5.021 4.340 0.003 0.000 0.268 113 L C 0.851 177.675 176.870 -0.076 0.000 1.019 113 L CA -0.989 53.714 54.840 -0.229 0.000 0.806 113 L CB 1.272 42.998 42.059 -0.554 0.000 1.339 113 L HN 0.373 nan 8.230 nan 0.000 0.463 114 H N 0.112 119.179 119.070 -0.005 0.000 2.872 114 H HA 0.249 4.807 4.556 0.003 0.000 0.273 114 H C -0.226 175.089 175.328 -0.021 0.000 1.205 114 H CA -0.760 55.278 56.048 -0.017 0.000 1.342 114 H CB -0.091 29.634 29.762 -0.062 0.000 1.469 114 H HN 0.554 nan 8.280 nan 0.000 0.487 115 N N 4.445 123.131 118.700 -0.024 0.000 2.414 115 N HA 0.006 4.748 4.740 0.003 0.000 0.268 115 N C -1.185 174.191 175.510 -0.222 0.000 1.286 115 N CA -1.714 51.297 53.050 -0.065 0.000 0.896 115 N CB 1.346 39.856 38.487 0.039 0.000 1.093 115 N HN 0.575 nan 8.380 nan 0.000 0.480 116 P HA 0.056 nan 4.420 nan 0.000 0.257 116 P C -0.640 176.394 177.300 -0.443 0.000 1.241 116 P CA 0.291 63.063 63.100 -0.546 0.000 0.816 116 P CB 0.158 31.375 31.700 -0.806 0.000 1.150 117 Y N 0.214 120.441 120.300 -0.122 0.000 2.327 117 Y HA 0.204 4.758 4.550 0.007 0.000 0.336 117 Y C 2.035 177.933 175.900 -0.004 0.000 1.035 117 Y CA -0.799 57.267 58.100 -0.056 0.000 1.165 117 Y CB 1.312 39.785 38.460 0.022 0.000 1.181 117 Y HN -0.304 nan 8.280 nan 0.000 0.494 118 L N 3.171 124.479 121.223 0.141 0.000 2.217 118 L HA 0.041 4.383 4.340 0.003 0.000 0.211 118 L C -0.058 176.975 176.870 0.270 0.000 1.107 118 L CA 1.030 55.962 54.840 0.153 0.000 0.783 118 L CB -0.127 41.981 42.059 0.082 0.000 0.919 118 L HN 0.529 nan 8.230 nan 0.000 0.442 119 L N -1.570 119.880 121.223 0.378 0.000 2.466 119 L HA 0.342 4.684 4.340 0.003 0.000 0.258 119 L C -0.708 176.309 176.870 0.244 0.000 0.973 119 L CA -0.206 54.811 54.840 0.296 0.000 0.826 119 L CB 2.420 44.636 42.059 0.262 0.000 1.372 119 L HN -0.300 nan 8.230 nan 0.000 0.409 120 S N 2.741 118.545 115.700 0.173 0.000 2.718 120 S HA 0.553 5.025 4.470 0.003 0.000 0.294 120 S C -0.396 174.260 174.600 0.093 0.000 1.157 120 S CA -0.385 57.898 58.200 0.138 0.000 1.121 120 S CB 0.504 63.824 63.200 0.200 0.000 1.015 120 S HN 0.321 nan 8.310 nan 0.000 0.479 121 I N 2.539 123.135 120.570 0.043 0.000 2.352 121 I HA 0.182 4.354 4.170 0.003 0.000 0.290 121 I C 0.706 176.791 176.117 -0.054 0.000 1.036 121 I CA -0.056 61.243 61.300 -0.002 0.000 1.336 121 I CB 1.180 39.120 38.000 -0.099 0.000 1.407 121 I HN 0.416 nan 8.210 nan 0.000 0.497 122 S N 4.644 120.325 115.700 -0.032 0.000 2.400 122 S HA 0.100 4.572 4.470 0.003 0.000 0.295 122 S C -0.158 174.396 174.600 -0.076 0.000 1.113 122 S CA -0.495 57.663 58.200 -0.071 0.000 1.064 122 S CB -0.053 63.124 63.200 -0.038 0.000 0.990 122 S HN 0.552 nan 8.310 nan 0.000 0.502 123 D N 4.245 124.577 120.400 -0.114 0.000 2.736 123 D HA 0.501 5.143 4.640 0.003 0.000 0.293 123 D C 0.887 177.094 176.300 -0.155 0.000 1.241 123 D CA -0.326 53.616 54.000 -0.097 0.000 0.965 123 D CB 0.330 41.103 40.800 -0.045 0.000 0.992 123 D HN 0.510 nan 8.370 nan 0.000 0.510 124 A N 1.528 124.268 122.820 -0.133 0.000 2.014 124 A HA -0.075 4.247 4.320 0.003 0.000 0.218 124 A C 1.517 178.983 177.584 -0.197 0.000 1.163 124 A CA 0.965 52.905 52.037 -0.161 0.000 0.652 124 A CB 0.145 19.080 19.000 -0.108 0.000 0.808 124 A HN 0.353 nan 8.150 nan 0.000 0.449 125 D N -1.803 118.499 120.400 -0.162 0.000 2.379 125 D HA 0.247 4.889 4.640 0.003 0.000 0.208 125 D C 1.306 177.494 176.300 -0.187 0.000 1.065 125 D CA 0.991 54.898 54.000 -0.155 0.000 0.848 125 D CB 0.365 41.114 40.800 -0.086 0.000 0.949 125 D HN 0.543 nan 8.370 nan 0.000 0.509 126 G N 1.385 110.055 108.800 -0.217 0.000 2.143 126 G HA2 -0.353 3.609 3.960 0.003 0.000 0.249 126 G HA3 -0.353 3.609 3.960 0.003 0.000 0.249 126 G C 1.326 176.284 174.900 0.097 0.000 0.981 126 G CA 1.126 46.142 45.100 -0.141 0.000 0.665 126 G HN 0.389 nan 8.290 nan 0.000 0.528 127 T N -1.758 112.812 114.554 0.026 0.000 2.867 127 T HA 0.047 4.399 4.350 0.003 0.000 0.268 127 T C 2.301 177.027 174.700 0.043 0.000 1.057 127 T CA 1.724 63.846 62.100 0.038 0.000 1.136 127 T CB -0.041 68.841 68.868 0.024 0.000 0.874 127 T HN 0.825 nan 8.240 nan 0.000 0.466 128 L N 2.274 123.516 121.223 0.030 0.000 2.044 128 L HA 0.331 4.673 4.340 0.003 0.000 0.205 128 L C 2.720 179.570 176.870 -0.034 0.000 1.075 128 L CA 2.065 56.888 54.840 -0.029 0.000 0.747 128 L CB -1.375 40.590 42.059 -0.157 0.000 0.903 128 L HN 0.335 nan 8.230 nan 0.000 0.435 129 G N -0.098 108.756 108.800 0.090 0.000 2.469 129 G HA2 -0.323 3.639 3.960 0.003 0.000 0.220 129 G HA3 -0.323 3.639 3.960 0.003 0.000 0.220 129 G C 1.613 176.534 174.900 0.035 0.000 1.136 129 G CA 1.122 46.249 45.100 0.044 0.000 0.759 129 G HN 0.443 nan 8.290 nan 0.000 0.562 130 L N 1.055 122.340 121.223 0.102 0.000 2.012 130 L HA -0.081 4.261 4.340 0.003 0.000 0.210 130 L C 2.013 178.886 176.870 0.005 0.000 1.073 130 L CA 2.430 57.307 54.840 0.061 0.000 0.748 130 L CB -0.545 41.550 42.059 0.059 0.000 0.891 130 L HN 0.106 nan 8.230 nan 0.000 0.431 131 D N -0.729 119.653 120.400 -0.029 0.000 2.264 131 D HA -0.108 4.534 4.640 0.003 0.000 0.208 131 D C 2.246 178.470 176.300 -0.126 0.000 0.966 131 D CA 1.135 55.094 54.000 -0.068 0.000 0.864 131 D CB -0.035 40.720 40.800 -0.076 0.000 0.933 131 D HN 0.399 nan 8.370 nan 0.000 0.499 132 L N -0.614 120.510 121.223 -0.165 0.000 2.418 132 L HA 0.140 4.482 4.340 0.003 0.000 0.218 132 L C 1.368 178.250 176.870 0.021 0.000 1.125 132 L CA 0.489 55.198 54.840 -0.218 0.000 0.835 132 L CB -0.008 41.798 42.059 -0.422 0.000 0.953 132 L HN 0.104 nan 8.230 nan 0.000 0.454 133 G N 0.479 109.299 108.800 0.033 0.000 2.149 133 G HA2 -0.225 3.737 3.960 0.003 0.000 0.235 133 G HA3 -0.225 3.737 3.960 0.003 0.000 0.235 133 G C 0.084 175.084 174.900 0.166 0.000 1.018 133 G CA -0.051 45.104 45.100 0.092 0.000 0.728 133 G HN 0.068 nan 8.290 nan 0.000 0.508 134 V N 0.540 120.500 119.914 0.077 0.000 2.555 134 V HA 0.444 4.566 4.120 0.003 0.000 0.286 134 V C 0.891 177.019 176.094 0.056 0.000 1.044 134 V CA 1.010 63.295 62.300 -0.024 0.000 1.026 134 V CB 0.632 32.235 31.823 -0.367 0.000 0.981 134 V HN 0.698 nan 8.190 nan 0.000 0.480 135 Y N 2.547 122.793 120.300 -0.090 0.000 2.779 135 Y HA 0.756 5.306 4.550 0.001 0.000 0.251 135 Y C 0.384 176.290 175.900 0.010 0.000 1.145 135 Y CA 0.061 58.145 58.100 -0.026 0.000 1.201 135 Y CB 0.480 38.950 38.460 0.017 0.000 1.281 135 Y HN 0.738 nan 8.280 nan 0.000 0.563 136 G N 0.652 109.316 108.800 -0.226 0.000 2.360 136 G HA2 0.596 4.559 3.960 0.003 0.000 0.276 136 G HA3 0.596 4.559 3.960 0.003 0.000 0.276 136 G C -1.872 173.073 174.900 0.075 0.000 1.256 136 G CA -0.284 44.803 45.100 -0.021 0.000 0.890 136 G HN 0.786 nan 8.290 nan 0.000 0.486 137 A N -0.337 122.591 122.820 0.180 0.000 2.612 137 A HA 0.935 5.257 4.320 0.003 0.000 0.293 137 A C -3.124 174.498 177.584 0.063 0.000 1.075 137 A CA -0.879 51.217 52.037 0.098 0.000 0.680 137 A CB 1.687 20.704 19.000 0.028 0.000 1.279 137 A HN 0.765 nan 8.150 nan 0.000 0.411 138 P HA 0.517 nan 4.420 nan 0.000 0.276 138 P C -0.963 176.355 177.300 0.031 0.000 1.244 138 P CA 0.057 63.201 63.100 0.074 0.000 0.801 138 P CB 1.014 32.781 31.700 0.111 0.000 1.006 139 E N -0.110 120.122 120.200 0.053 0.000 2.314 139 E HA 0.489 4.841 4.350 0.003 0.000 0.272 139 E C -0.998 175.650 176.600 0.080 0.000 0.884 139 E CA -0.709 55.693 56.400 0.003 0.000 0.753 139 E CB 2.100 31.773 29.700 -0.044 0.000 1.213 139 E HN 0.267 nan 8.360 nan 0.000 0.432 140 T N 1.847 116.397 114.554 -0.005 0.000 2.841 140 T HA 0.369 4.721 4.350 0.003 0.000 0.285 140 T C -1.311 173.388 174.700 -0.001 0.000 0.991 140 T CA -0.612 61.553 62.100 0.109 0.000 0.966 140 T CB 0.305 69.254 68.868 0.136 0.000 0.962 140 T HN 0.241 nan 8.240 nan 0.000 0.438 141 Y N 2.169 122.588 120.300 0.199 0.000 2.328 141 Y HA 0.571 5.125 4.550 0.007 0.000 0.337 141 Y C 0.028 176.083 175.900 0.258 0.000 1.008 141 Y CA -1.303 56.932 58.100 0.226 0.000 1.129 141 Y CB 1.074 39.709 38.460 0.291 0.000 1.185 141 Y HN 0.474 nan 8.280 nan 0.000 0.476 142 L N 6.559 128.004 121.223 0.370 0.000 2.276 142 L HA 0.580 4.922 4.340 0.003 0.000 0.286 142 L C -0.478 176.601 176.870 0.348 0.000 1.061 142 L CA -0.379 54.668 54.840 0.345 0.000 0.807 142 L CB -0.011 42.230 42.059 0.302 0.000 1.177 142 L HN 0.576 nan 8.230 nan 0.000 0.429 143 I N 1.041 121.810 120.570 0.332 0.000 2.693 143 I HA 0.679 4.851 4.170 0.003 0.000 0.303 143 I C -0.692 175.563 176.117 0.231 0.000 1.025 143 I CA -0.891 60.584 61.300 0.290 0.000 1.086 143 I CB 1.824 40.000 38.000 0.294 0.000 1.268 143 I HN 0.657 nan 8.210 nan 0.000 0.440 144 D N 3.367 123.875 120.400 0.180 0.000 2.466 144 D HA 0.140 4.782 4.640 0.003 0.000 0.262 144 D C 0.848 177.221 176.300 0.121 0.000 1.177 144 D CA -0.715 53.363 54.000 0.129 0.000 1.035 144 D CB 0.654 41.511 40.800 0.094 0.000 1.105 144 D HN 0.716 nan 8.370 nan 0.000 0.551 145 K N -0.495 119.958 120.400 0.087 0.000 2.362 145 K HA -0.197 4.125 4.320 0.003 0.000 0.200 145 K C 0.874 177.517 176.600 0.071 0.000 1.046 145 K CA 1.151 57.486 56.287 0.081 0.000 0.952 145 K CB -0.233 32.301 32.500 0.056 0.000 0.753 145 K HN 0.438 nan 8.250 nan 0.000 0.466 146 Q N 0.021 119.864 119.800 0.071 0.000 2.403 146 Q HA 0.159 4.501 4.340 0.003 0.000 0.203 146 Q C 0.887 176.936 176.000 0.080 0.000 0.932 146 Q CA 0.696 56.537 55.803 0.064 0.000 0.945 146 Q CB 0.422 29.195 28.738 0.058 0.000 1.045 146 Q HN 0.608 nan 8.270 nan 0.000 0.511 147 G N 0.588 109.450 108.800 0.104 0.000 2.143 147 G HA2 -0.282 3.680 3.960 0.003 0.000 0.249 147 G HA3 -0.282 3.680 3.960 0.003 0.000 0.249 147 G C 0.010 175.034 174.900 0.206 0.000 0.981 147 G CA -0.200 44.981 45.100 0.135 0.000 0.665 147 G HN 0.339 nan 8.290 nan 0.000 0.528 148 I N 1.086 121.757 120.570 0.169 0.000 2.441 148 I HA 0.330 4.502 4.170 0.003 0.000 0.287 148 I C 1.124 177.365 176.117 0.206 0.000 1.049 148 I CA -0.708 60.693 61.300 0.169 0.000 1.381 148 I CB 0.924 38.995 38.000 0.118 0.000 1.409 148 I HN 0.027 nan 8.210 nan 0.000 0.523 149 I N 7.198 127.901 120.570 0.221 0.000 2.556 149 I HA 0.084 4.256 4.170 0.003 0.000 0.284 149 I C 1.177 177.419 176.117 0.209 0.000 1.114 149 I CA 0.176 61.632 61.300 0.261 0.000 1.418 149 I CB 0.370 38.529 38.000 0.265 0.000 1.394 149 I HN 0.597 nan 8.210 nan 0.000 0.552 150 R N 3.166 123.805 120.500 0.231 0.000 2.453 150 R HA 0.281 4.623 4.340 0.003 0.000 0.233 150 R C -0.296 176.158 176.300 0.256 0.000 0.895 150 R CA -0.181 56.038 56.100 0.199 0.000 1.028 150 R CB 0.233 30.636 30.300 0.172 0.000 1.255 150 R HN 0.656 nan 8.270 nan 0.000 0.571 151 H N -0.475 118.669 119.070 0.123 0.000 3.060 151 H HA 0.386 4.945 4.556 0.004 0.000 0.330 151 H C -1.652 173.694 175.328 0.030 0.000 1.305 151 H CA -0.696 55.392 56.048 0.067 0.000 1.209 151 H CB 1.714 31.504 29.762 0.047 0.000 1.913 151 H HN -0.206 nan 8.280 nan 0.000 0.534 152 K N 4.198 124.324 120.400 -0.457 0.000 2.443 152 K HA 0.426 4.748 4.320 0.003 0.000 0.252 152 K C -1.451 174.906 176.600 -0.404 0.000 0.933 152 K CA -0.757 55.249 56.287 -0.468 0.000 0.792 152 K CB 1.091 33.249 32.500 -0.570 0.000 1.185 152 K HN 0.422 nan 8.250 nan 0.000 0.425 153 I N 4.503 124.943 120.570 -0.218 0.000 2.354 153 I HA 0.255 4.427 4.170 0.003 0.000 0.292 153 I C -0.160 175.886 176.117 -0.120 0.000 0.989 153 I CA -0.892 60.354 61.300 -0.089 0.000 1.188 153 I CB 1.518 39.542 38.000 0.041 0.000 1.342 153 I HN 0.344 nan 8.210 nan 0.000 0.457 154 V N 5.699 125.564 119.914 -0.081 0.000 2.407 154 V HA 0.784 4.906 4.120 0.003 0.000 0.278 154 V C 0.641 176.716 176.094 -0.032 0.000 1.037 154 V CA 0.105 62.363 62.300 -0.070 0.000 0.900 154 V CB 0.726 32.532 31.823 -0.028 0.000 0.983 154 V HN 1.106 nan 8.190 nan 0.000 0.459 155 G N 3.785 112.564 108.800 -0.035 0.000 2.710 155 G HA2 -0.102 3.860 3.960 0.003 0.000 0.668 155 G HA3 -0.102 3.860 3.960 0.003 0.000 0.668 155 G C -0.544 174.373 174.900 0.028 0.000 1.320 155 G CA -0.643 44.458 45.100 0.002 0.000 0.860 155 G HN 0.857 nan 8.290 nan 0.000 0.538 156 V N -0.000 119.937 119.914 0.039 0.000 2.557 156 V HA 0.230 4.352 4.120 0.003 0.000 0.301 156 V C 1.289 177.413 176.094 0.051 0.000 1.026 156 V CA 0.143 62.471 62.300 0.048 0.000 1.137 156 V CB 1.060 32.910 31.823 0.045 0.000 0.917 156 V HN 0.886 nan 8.190 nan 0.000 0.484 157 V N 6.414 126.363 119.914 0.057 0.000 2.389 157 V HA 0.248 4.370 4.120 0.003 0.000 0.264 157 V C 0.246 176.371 176.094 0.053 0.000 1.049 157 V CA -0.533 61.812 62.300 0.074 0.000 0.932 157 V CB 1.010 32.892 31.823 0.098 0.000 1.011 157 V HN 1.094 nan 8.190 nan 0.000 0.475 158 D N 3.494 123.932 120.400 0.063 0.000 2.588 158 D HA 0.224 4.866 4.640 0.003 0.000 0.268 158 D C 0.896 177.247 176.300 0.086 0.000 1.176 158 D CA -0.648 53.380 54.000 0.046 0.000 1.080 158 D CB 0.747 41.567 40.800 0.034 0.000 1.186 158 D HN 0.317 nan 8.370 nan 0.000 0.619 159 Q N -0.616 119.222 119.800 0.064 0.000 2.096 159 Q HA -0.187 4.155 4.340 0.003 0.000 0.204 159 Q C 1.912 177.998 176.000 0.143 0.000 0.982 159 Q CA 1.444 57.311 55.803 0.106 0.000 0.850 159 Q CB -0.153 28.619 28.738 0.056 0.000 0.901 159 Q HN 0.490 nan 8.270 nan 0.000 0.422 160 K N 0.566 121.018 120.400 0.087 0.000 2.009 160 K HA -0.161 4.161 4.320 0.003 0.000 0.210 160 K C 2.077 178.714 176.600 0.061 0.000 1.049 160 K CA 1.358 57.682 56.287 0.063 0.000 0.929 160 K CB -0.064 32.460 32.500 0.041 0.000 0.714 160 K HN -0.005 nan 8.250 nan 0.000 0.440 161 V N 1.099 121.060 119.914 0.078 0.000 2.287 161 V HA -0.293 3.829 4.120 0.003 0.000 0.248 161 V C 2.064 178.210 176.094 0.087 0.000 1.053 161 V CA 2.094 64.440 62.300 0.076 0.000 1.027 161 V CB -0.735 31.143 31.823 0.091 0.000 0.646 161 V HN 0.599 nan 8.190 nan 0.000 0.447 162 W N 1.414 122.700 121.300 -0.023 0.000 2.333 162 W HA -0.247 4.414 4.660 0.002 0.000 0.316 162 W C 2.680 179.179 176.519 -0.033 0.000 1.215 162 W CA 2.188 59.509 57.345 -0.039 0.000 1.278 162 W CB -0.388 29.034 29.460 -0.063 0.000 1.154 162 W HN 0.159 nan 8.180 nan 0.000 0.486 163 R N 0.598 121.058 120.500 -0.067 0.000 2.083 163 R HA -0.203 4.139 4.340 0.003 0.000 0.237 163 R C 2.227 178.405 176.300 -0.203 0.000 1.137 163 R CA 2.428 58.438 56.100 -0.150 0.000 0.951 163 R CB -0.402 29.912 30.300 0.023 0.000 0.851 163 R HN 0.293 nan 8.270 nan 0.000 0.434 164 E N -0.934 119.187 120.200 -0.132 0.000 2.190 164 E HA -0.093 4.259 4.350 0.003 0.000 0.191 164 E C 1.804 178.310 176.600 -0.157 0.000 0.978 164 E CA 0.647 56.976 56.400 -0.117 0.000 0.839 164 E CB 0.290 29.957 29.700 -0.055 0.000 0.787 164 E HN 0.432 nan 8.360 nan 0.000 0.473 165 Q N -0.522 119.173 119.800 -0.175 0.000 2.316 165 Q HA 0.226 4.568 4.340 0.003 0.000 0.235 165 Q C 1.619 177.425 176.000 -0.322 0.000 0.863 165 Q CA 0.120 55.822 55.803 -0.168 0.000 0.939 165 Q CB 0.988 29.718 28.738 -0.013 0.000 1.108 165 Q HN 0.172 nan 8.270 nan 0.000 0.522 166 L N -1.591 119.402 121.223 -0.384 0.000 2.713 166 L HA 0.311 4.653 4.340 0.003 0.000 0.223 166 L C 2.065 178.502 176.870 -0.722 0.000 1.040 166 L CA 0.562 55.123 54.840 -0.466 0.000 0.894 166 L CB -0.061 41.821 42.059 -0.296 0.000 1.361 166 L HN 0.040 nan 8.230 nan 0.000 0.490 167 A N 1.355 123.518 122.820 -1.094 0.000 1.883 167 A HA -0.120 4.202 4.320 0.003 0.000 0.217 167 A C -0.370 176.967 177.584 -0.412 0.000 1.186 167 A CA 1.979 53.353 52.037 -1.105 0.000 0.624 167 A CB -1.776 16.637 19.000 -0.980 0.000 0.822 167 A HN 0.242 nan 8.150 nan 0.000 0.444 168 P HA -0.114 nan 4.420 nan 0.000 0.216 168 P C 1.410 178.631 177.300 -0.132 0.000 1.153 168 P CA 0.929 63.923 63.100 -0.176 0.000 0.848 168 P CB -0.160 31.441 31.700 -0.165 0.000 0.787 169 L N -2.699 118.430 121.223 -0.156 0.000 2.072 169 L HA -0.146 4.196 4.340 0.003 0.000 0.205 169 L C 2.636 179.493 176.870 -0.021 0.000 1.079 169 L CA 1.330 56.115 54.840 -0.091 0.000 0.752 169 L CB -1.248 40.742 42.059 -0.116 0.000 0.906 169 L HN -0.062 nan 8.230 nan 0.000 0.436 170 Y N 1.334 121.548 120.300 -0.143 0.000 2.165 170 Y HA -0.348 4.203 4.550 0.003 0.000 0.286 170 Y C 2.811 178.707 175.900 -0.006 0.000 1.155 170 Y CA 2.017 60.093 58.100 -0.040 0.000 1.164 170 Y CB -0.211 38.241 38.460 -0.013 0.000 0.978 170 Y HN 0.133 nan 8.280 nan 0.000 0.513 171 Q N 0.578 120.352 119.800 -0.045 0.000 2.096 171 Q HA -0.244 4.099 4.340 0.003 0.000 0.204 171 Q C 2.181 178.109 176.000 -0.120 0.000 0.982 171 Q CA 2.303 58.049 55.803 -0.095 0.000 0.850 171 Q CB -0.328 28.402 28.738 -0.014 0.000 0.901 171 Q HN 0.676 nan 8.270 nan 0.000 0.422 172 Q N -0.574 119.174 119.800 -0.088 0.000 2.135 172 Q HA -0.129 4.213 4.340 0.003 0.000 0.204 172 Q C 2.039 177.991 176.000 -0.080 0.000 0.981 172 Q CA 1.495 57.257 55.803 -0.068 0.000 0.856 172 Q CB -0.139 28.572 28.738 -0.046 0.000 0.902 172 Q HN 0.413 nan 8.270 nan 0.000 0.425 173 L N 0.121 121.279 121.223 -0.109 0.000 2.217 173 L HA -0.137 4.205 4.340 0.003 0.000 0.211 173 L C 2.105 178.890 176.870 -0.142 0.000 1.107 173 L CA 0.577 55.357 54.840 -0.099 0.000 0.783 173 L CB -0.283 41.736 42.059 -0.066 0.000 0.919 173 L HN 0.259 nan 8.230 nan 0.000 0.442 174 L N -0.932 120.152 121.223 -0.232 0.000 2.156 174 L HA -0.068 4.274 4.340 0.003 0.000 0.208 174 L C 0.764 177.574 176.870 -0.100 0.000 1.095 174 L CA 0.565 55.289 54.840 -0.195 0.000 0.770 174 L CB -0.352 41.555 42.059 -0.253 0.000 0.914 174 L HN 0.246 nan 8.230 nan 0.000 0.439 175 D N 0.000 120.350 120.400 -0.084 0.000 6.856 175 D HA 0.000 4.642 4.640 0.003 0.000 0.175 175 D CA 0.000 53.970 54.000 -0.049 0.000 0.868 175 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683