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 1t7s_1_B DATA FIRST_RESID 74 DATA SEQUENCE DKIIVXGGKN ALVDDAGFKX LXQYEKHNLS NLQKAYDLNL RDVADLERGF DATA SEQUENCE LEKPKQVEXG KKLEKKVKYF NEEAERHLET LDGXNIITET TPENQAKRNR DATA SEQUENCE EKRKTLVNGI QTLLNQNDAL LRRLQEYQS 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 74 D HA 0.000 nan 4.640 nan 0.000 0.175 74 D C 0.000 176.305 176.300 0.008 0.000 2.045 74 D CA 0.000 54.003 54.000 0.005 0.000 0.868 74 D CB 0.000 40.803 40.800 0.005 0.000 0.688 75 K N 1.834 122.238 120.400 0.008 0.000 2.827 75 K HA 0.417 4.737 4.320 0.000 0.000 0.186 75 K C -0.100 176.506 176.600 0.010 0.000 1.093 75 K CA -0.270 56.024 56.287 0.012 0.000 0.993 75 K CB 0.907 33.412 32.500 0.008 0.000 1.199 75 K HN 0.344 nan 8.250 nan 0.000 0.598 76 I N 3.344 123.923 120.570 0.014 0.000 2.505 76 I HA 0.166 4.336 4.170 0.000 0.000 0.287 76 I C -0.028 176.098 176.117 0.015 0.000 1.104 76 I CA 0.291 61.599 61.300 0.012 0.000 1.387 76 I CB 0.105 38.113 38.000 0.014 0.000 1.404 76 I HN 0.319 nan 8.210 nan 0.000 0.528 77 I N 7.413 127.984 120.570 0.002 0.000 2.571 77 I HA 0.498 4.668 4.170 0.000 0.000 0.289 77 I C -0.569 175.540 176.117 -0.014 0.000 1.115 77 I CA -0.544 60.753 61.300 -0.005 0.000 1.045 77 I CB 2.314 40.299 38.000 -0.024 0.000 1.238 77 I HN 0.344 nan 8.210 nan 0.000 0.424 81 G N 0.723 109.508 108.800 -0.024 0.000 2.751 81 G HA2 0.319 4.279 3.960 0.000 0.000 0.187 81 G HA3 0.319 4.279 3.960 0.000 0.000 0.187 81 G C 1.489 176.368 174.900 -0.034 0.000 1.733 81 G CA 1.672 46.755 45.100 -0.028 0.000 0.898 81 G HN 0.837 nan 8.290 nan 0.000 0.408 82 K N 0.483 120.866 120.400 -0.028 0.000 2.217 82 K HA 0.082 4.402 4.320 0.000 0.000 0.202 82 K C 1.102 177.691 176.600 -0.019 0.000 1.051 82 K CA 0.287 56.558 56.287 -0.028 0.000 0.952 82 K CB -0.499 31.989 32.500 -0.020 0.000 0.736 82 K HN 0.182 nan 8.250 nan 0.000 0.453 83 N N 0.936 119.628 118.700 -0.014 0.000 2.503 83 N HA 0.406 5.146 4.740 0.000 0.000 0.267 83 N C -1.123 174.383 175.510 -0.007 0.000 1.214 83 N CA 0.441 53.487 53.050 -0.006 0.000 0.959 83 N CB 1.115 39.599 38.487 -0.004 0.000 1.142 83 N HN 0.352 nan 8.380 nan 0.000 0.455 84 A N 2.170 124.992 122.820 0.003 0.000 2.555 84 A HA 0.495 4.815 4.320 0.000 0.000 0.297 84 A C -1.375 176.221 177.584 0.020 0.000 1.060 84 A CA -0.629 51.411 52.037 0.006 0.000 0.710 84 A CB 0.692 19.695 19.000 0.003 0.000 1.282 84 A HN 0.502 nan 8.150 nan 0.000 0.399 85 L N 1.817 123.050 121.223 0.017 0.000 2.329 85 L HA 0.897 5.237 4.340 0.000 0.000 0.279 85 L C -0.541 176.350 176.870 0.035 0.000 1.014 85 L CA -1.092 53.763 54.840 0.025 0.000 0.814 85 L CB 1.773 43.840 42.059 0.013 0.000 1.257 85 L HN 0.569 nan 8.230 nan 0.000 0.424 86 V N 1.634 121.581 119.914 0.055 0.000 3.077 86 V HA 0.345 4.465 4.120 0.000 0.000 0.299 86 V C -1.541 174.601 176.094 0.079 0.000 1.276 86 V CA -0.598 61.747 62.300 0.075 0.000 0.993 86 V CB 2.763 34.657 31.823 0.118 0.000 1.076 86 V HN 0.935 nan 8.190 nan 0.000 0.434 87 D N 2.238 122.681 120.400 0.072 0.000 2.487 87 D HA 0.332 4.972 4.640 0.000 0.000 0.262 87 D C 0.578 176.933 176.300 0.093 0.000 1.130 87 D CA -0.180 53.853 54.000 0.055 0.000 1.038 87 D CB 1.014 41.834 40.800 0.034 0.000 1.142 87 D HN 0.500 nan 8.370 nan 0.000 0.575 88 D N 0.006 120.441 120.400 0.057 0.000 2.126 88 D HA -0.186 4.454 4.640 0.000 0.000 0.190 88 D C 1.922 178.308 176.300 0.144 0.000 1.001 88 D CA 2.982 57.030 54.000 0.080 0.000 0.841 88 D CB -0.401 40.415 40.800 0.027 0.000 0.949 88 D HN 0.536 nan 8.370 nan 0.000 0.446 89 A N 0.346 123.221 122.820 0.091 0.000 1.940 89 A HA -0.026 4.294 4.320 0.000 0.000 0.219 89 A C 2.344 179.978 177.584 0.083 0.000 1.176 89 A CA 1.978 54.062 52.037 0.078 0.000 0.631 89 A CB -1.121 17.907 19.000 0.046 0.000 0.814 89 A HN 0.337 nan 8.150 nan 0.000 0.446 90 G N -1.846 107.007 108.800 0.088 0.000 2.464 90 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 90 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 90 G C 1.382 176.335 174.900 0.089 0.000 1.138 90 G CA 0.867 46.007 45.100 0.066 0.000 0.793 90 G HN 0.523 nan 8.290 nan 0.000 0.539 91 F N 1.426 121.382 119.950 0.010 0.000 2.146 91 F HA 0.247 4.774 4.527 0.000 0.000 0.298 91 F C 1.617 177.432 175.800 0.025 0.000 1.096 91 F CA 0.579 58.589 58.000 0.016 0.000 1.275 91 F CB -0.016 38.992 39.000 0.013 0.000 1.008 91 F HN -0.112 nan 8.300 nan 0.000 0.480 97 Y N 3.012 123.297 120.300 -0.025 0.000 2.128 97 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 97 Y C 2.055 177.997 175.900 0.071 0.000 1.154 97 Y CA 2.103 60.216 58.100 0.022 0.000 1.149 97 Y CB 0.282 38.745 38.460 0.003 0.000 0.976 97 Y HN 0.070 nan 8.280 nan 0.000 0.505 98 E N 0.755 120.949 120.200 -0.010 0.000 2.153 98 E HA -0.226 4.124 4.350 0.000 0.000 0.194 98 E C 2.109 178.638 176.600 -0.119 0.000 0.988 98 E CA 1.265 57.628 56.400 -0.062 0.000 0.811 98 E CB -0.324 29.395 29.700 0.030 0.000 0.746 98 E HN 0.592 nan 8.360 nan 0.000 0.466 99 K N 0.515 120.870 120.400 -0.075 0.000 2.032 99 K HA -0.256 4.064 4.320 0.000 0.000 0.209 99 K C 2.178 178.738 176.600 -0.067 0.000 1.048 99 K CA 1.760 58.013 56.287 -0.057 0.000 0.927 99 K CB -0.315 32.171 32.500 -0.023 0.000 0.712 99 K HN 0.068 nan 8.250 nan 0.000 0.441 100 H N 0.915 119.869 119.070 -0.193 0.000 2.265 100 H HA -0.117 4.439 4.556 0.000 0.000 0.295 100 H C 1.670 176.854 175.328 -0.240 0.000 1.084 100 H CA 2.688 58.614 56.048 -0.205 0.000 1.261 100 H CB -0.545 29.065 29.762 -0.253 0.000 1.360 100 H HN 0.407 nan 8.280 nan 0.000 0.487 101 N N -0.622 117.829 118.700 -0.415 0.000 2.137 101 N HA -0.154 4.586 4.740 0.000 0.000 0.190 101 N C 1.789 177.056 175.510 -0.406 0.000 1.017 101 N CA 1.145 53.892 53.050 -0.504 0.000 0.859 101 N CB -0.246 37.882 38.487 -0.599 0.000 1.002 101 N HN 0.251 nan 8.380 nan 0.000 0.428 102 L N 0.342 121.396 121.223 -0.283 0.000 2.083 102 L HA -0.110 4.230 4.340 0.000 0.000 0.209 102 L C 2.242 179.023 176.870 -0.148 0.000 1.083 102 L CA 1.510 56.236 54.840 -0.191 0.000 0.752 102 L CB -1.032 40.954 42.059 -0.122 0.000 0.899 102 L HN 0.149 nan 8.230 nan 0.000 0.433 103 S N -0.590 115.011 115.700 -0.164 0.000 2.355 103 S HA -0.179 4.291 4.470 0.000 0.000 0.222 103 S C 1.854 176.374 174.600 -0.133 0.000 1.031 103 S CA 1.531 59.658 58.200 -0.121 0.000 0.993 103 S CB -0.397 62.741 63.200 -0.104 0.000 0.859 103 S HN 0.607 nan 8.310 nan 0.000 0.453 104 N N 1.431 119.981 118.700 -0.250 0.000 2.244 104 N HA 0.087 4.827 4.740 0.000 0.000 0.183 104 N C 1.697 177.173 175.510 -0.057 0.000 1.016 104 N CA 1.100 54.037 53.050 -0.189 0.000 0.866 104 N CB -0.532 37.773 38.487 -0.305 0.000 0.980 104 N HN 0.401 nan 8.380 nan 0.000 0.430 105 L N 0.191 121.361 121.223 -0.087 0.000 2.017 105 L HA -0.193 4.147 4.340 0.000 0.000 0.208 105 L C 2.440 179.500 176.870 0.316 0.000 1.073 105 L CA 1.142 56.037 54.840 0.092 0.000 0.745 105 L CB -0.425 41.559 42.059 -0.124 0.000 0.894 105 L HN 0.166 nan 8.230 nan 0.000 0.432 106 Q N 0.791 120.672 119.800 0.135 0.000 2.096 106 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 106 Q C 2.100 178.191 176.000 0.152 0.000 0.982 106 Q CA 1.968 57.851 55.803 0.133 0.000 0.850 106 Q CB -0.149 28.617 28.738 0.048 0.000 0.901 106 Q HN 0.269 nan 8.270 nan 0.000 0.422 107 K N -0.833 119.622 120.400 0.092 0.000 2.002 107 K HA -0.155 4.166 4.320 0.000 0.000 0.209 107 K C 1.962 178.613 176.600 0.085 0.000 1.048 107 K CA 1.387 57.713 56.287 0.065 0.000 0.930 107 K CB -0.459 32.058 32.500 0.028 0.000 0.714 107 K HN 0.255 nan 8.250 nan 0.000 0.438 108 A N 0.586 123.496 122.820 0.149 0.000 1.892 108 A HA -0.249 4.071 4.320 0.000 0.000 0.218 108 A C 2.126 179.739 177.584 0.048 0.000 1.188 108 A CA 1.886 54.029 52.037 0.178 0.000 0.631 108 A CB -1.121 18.120 19.000 0.401 0.000 0.822 108 A HN 0.637 nan 8.150 nan 0.000 0.447 109 Y N 1.111 121.348 120.300 -0.104 0.000 2.070 109 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 109 Y C 2.045 177.843 175.900 -0.170 0.000 1.148 109 Y CA 2.162 60.059 58.100 -0.337 0.000 1.125 109 Y CB -0.553 37.716 38.460 -0.318 0.000 0.975 109 Y HN 0.376 nan 8.280 nan 0.000 0.492 110 D N 0.414 120.773 120.400 -0.068 0.000 2.160 110 D HA -0.269 4.371 4.640 0.000 0.000 0.189 110 D C 2.306 178.483 176.300 -0.205 0.000 1.003 110 D CA 2.327 56.252 54.000 -0.126 0.000 0.846 110 D CB -0.723 40.084 40.800 0.013 0.000 0.949 110 D HN 0.445 nan 8.370 nan 0.000 0.446 111 L N 0.363 121.508 121.223 -0.130 0.000 2.042 111 L HA -0.189 4.151 4.340 0.000 0.000 0.210 111 L C 2.096 178.869 176.870 -0.162 0.000 1.076 111 L CA 1.036 55.810 54.840 -0.110 0.000 0.749 111 L CB -0.486 41.541 42.059 -0.054 0.000 0.893 111 L HN -0.002 nan 8.230 nan 0.000 0.432 112 N N 0.024 118.591 118.700 -0.221 0.000 2.166 112 N HA -0.172 4.569 4.740 0.000 0.000 0.186 112 N C 1.716 177.043 175.510 -0.304 0.000 1.019 112 N CA 1.025 53.932 53.050 -0.238 0.000 0.856 112 N CB -0.325 38.005 38.487 -0.262 0.000 0.993 112 N HN 0.159 nan 8.380 nan 0.000 0.426 113 L N 1.383 122.318 121.223 -0.480 0.000 2.027 113 L HA -0.035 4.305 4.340 0.000 0.000 0.206 113 L C 2.092 178.823 176.870 -0.231 0.000 1.074 113 L CA 1.506 56.086 54.840 -0.434 0.000 0.745 113 L CB -0.218 41.466 42.059 -0.625 0.000 0.898 113 L HN 0.018 nan 8.230 nan 0.000 0.433 114 R N -0.210 120.174 120.500 -0.194 0.000 2.081 114 R HA -0.157 4.183 4.340 0.000 0.000 0.235 114 R C 1.919 178.160 176.300 -0.099 0.000 1.131 114 R CA 1.685 57.713 56.100 -0.120 0.000 0.960 114 R CB -0.968 29.273 30.300 -0.098 0.000 0.856 114 R HN 0.430 nan 8.270 nan 0.000 0.436 115 D N 0.306 120.643 120.400 -0.105 0.000 2.117 115 D HA -0.103 4.537 4.640 0.000 0.000 0.197 115 D C 1.998 178.259 176.300 -0.066 0.000 0.987 115 D CA 0.856 54.810 54.000 -0.076 0.000 0.829 115 D CB -0.059 40.697 40.800 -0.073 0.000 0.961 115 D HN -0.059 nan 8.370 nan 0.000 0.460 116 V N 0.817 120.680 119.914 -0.085 0.000 2.407 116 V HA -0.215 3.905 4.120 0.000 0.000 0.248 116 V C 2.390 178.457 176.094 -0.045 0.000 1.055 116 V CA 1.702 63.964 62.300 -0.063 0.000 1.049 116 V CB -0.748 31.027 31.823 -0.079 0.000 0.662 116 V HN 0.210 nan 8.190 nan 0.000 0.455 117 A N 0.116 122.901 122.820 -0.058 0.000 1.933 117 A HA -0.292 4.028 4.320 0.000 0.000 0.218 117 A C 2.046 179.618 177.584 -0.021 0.000 1.175 117 A CA 2.209 54.223 52.037 -0.038 0.000 0.628 117 A CB -0.592 18.378 19.000 -0.050 0.000 0.814 117 A HN 0.613 nan 8.150 nan 0.000 0.444 118 D N -0.984 119.398 120.400 -0.030 0.000 2.194 118 D HA -0.095 4.545 4.640 0.000 0.000 0.204 118 D C 1.776 178.085 176.300 0.014 0.000 0.964 118 D CA 0.582 54.571 54.000 -0.020 0.000 0.846 118 D CB -0.092 40.684 40.800 -0.040 0.000 0.962 118 D HN 0.208 nan 8.370 nan 0.000 0.490 119 L N 1.032 122.258 121.223 0.006 0.000 2.017 119 L HA -0.091 4.249 4.340 0.000 0.000 0.208 119 L C 1.672 178.565 176.870 0.038 0.000 1.073 119 L CA 1.810 56.663 54.840 0.021 0.000 0.745 119 L CB -0.859 41.201 42.059 0.002 0.000 0.894 119 L HN 0.180 nan 8.230 nan 0.000 0.432 120 E N -0.489 119.726 120.200 0.026 0.000 2.267 120 E HA -0.233 4.117 4.350 0.000 0.000 0.197 120 E C 2.002 178.639 176.600 0.062 0.000 0.998 120 E CA 0.659 57.077 56.400 0.030 0.000 0.830 120 E CB -0.019 29.691 29.700 0.016 0.000 0.751 120 E HN 0.529 nan 8.360 nan 0.000 0.491 121 R N -0.095 120.470 120.500 0.108 0.000 2.193 121 R HA -0.049 4.291 4.340 0.000 0.000 0.229 121 R C 1.192 177.638 176.300 0.243 0.000 1.110 121 R CA 0.642 56.876 56.100 0.224 0.000 0.988 121 R CB -0.282 30.190 30.300 0.286 0.000 0.871 121 R HN 0.173 nan 8.270 nan 0.000 0.458 122 G N 1.366 110.257 108.800 0.151 0.000 2.367 122 G HA2 -0.259 3.701 3.960 0.000 0.000 0.295 122 G HA3 -0.259 3.701 3.960 0.000 0.000 0.295 122 G C -0.166 174.721 174.900 -0.022 0.000 1.019 122 G CA -0.095 45.032 45.100 0.045 0.000 1.224 122 G HN 0.335 nan 8.290 nan 0.000 0.510 123 F N 0.092 120.036 119.950 -0.011 0.000 2.923 123 F HA 0.536 5.063 4.527 0.000 0.000 0.314 123 F C 0.546 176.341 175.800 -0.009 0.000 1.196 123 F CA -0.389 57.605 58.000 -0.010 0.000 1.320 123 F CB 0.399 39.393 39.000 -0.010 0.000 0.953 123 F HN 0.380 nan 8.300 nan 0.000 0.505 124 L N -3.396 117.879 121.223 0.088 0.000 2.947 124 L HA 0.377 4.718 4.340 0.000 0.000 0.267 124 L C -0.674 176.208 176.870 0.020 0.000 1.004 124 L CA -2.237 52.637 54.840 0.056 0.000 0.937 124 L CB 0.491 42.590 42.059 0.067 0.000 1.496 124 L HN -0.016 nan 8.230 nan 0.000 0.409 125 E N 1.047 121.255 120.200 0.013 0.000 3.379 125 E HA -0.135 4.215 4.350 0.000 0.000 0.257 125 E C 0.186 176.786 176.600 0.001 0.000 0.882 125 E CA 0.643 57.044 56.400 0.003 0.000 0.962 125 E CB 0.040 29.743 29.700 0.005 0.000 0.900 125 E HN 0.573 nan 8.360 nan 0.000 0.560 126 K N 4.203 124.599 120.400 -0.006 0.000 2.107 126 K HA -0.208 4.112 4.320 0.000 0.000 0.211 126 K C -0.631 175.968 176.600 -0.002 0.000 1.049 126 K CA 1.823 58.105 56.287 -0.007 0.000 0.927 126 K CB -0.835 31.658 32.500 -0.011 0.000 0.714 126 K HN 0.529 nan 8.250 nan 0.000 0.452 127 P HA -0.185 nan 4.420 nan 0.000 0.216 127 P C 1.021 178.322 177.300 0.002 0.000 1.153 127 P CA 1.399 64.499 63.100 0.000 0.000 0.844 127 P CB 0.080 31.780 31.700 -0.000 0.000 0.787 128 K N -0.180 120.223 120.400 0.004 0.000 2.288 128 K HA -0.101 4.219 4.320 0.000 0.000 0.201 128 K C 2.401 179.006 176.600 0.008 0.000 1.048 128 K CA 0.840 57.131 56.287 0.006 0.000 0.956 128 K CB -0.068 32.438 32.500 0.009 0.000 0.746 128 K HN 0.093 nan 8.250 nan 0.000 0.461 129 Q N -0.337 119.468 119.800 0.009 0.000 2.123 129 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 129 Q C 1.961 177.964 176.000 0.006 0.000 0.966 129 Q CA 1.110 56.919 55.803 0.010 0.000 0.845 129 Q CB 0.284 29.028 28.738 0.010 0.000 0.907 129 Q HN 0.126 nan 8.270 nan 0.000 0.439 130 V N 0.916 120.832 119.914 0.003 0.000 2.453 130 V HA -0.158 3.962 4.120 0.000 0.000 0.247 130 V C 1.346 177.442 176.094 0.003 0.000 1.048 130 V CA 0.981 63.282 62.300 0.002 0.000 1.049 130 V CB -0.298 31.526 31.823 0.001 0.000 0.672 130 V HN 0.352 nan 8.190 nan 0.000 0.457 134 K N 1.662 122.065 120.400 0.004 0.000 2.007 134 K HA 0.132 4.452 4.320 0.000 0.000 0.206 134 K C 2.151 178.756 176.600 0.008 0.000 1.047 134 K CA 2.026 58.317 56.287 0.007 0.000 0.937 134 K CB -0.274 32.230 32.500 0.005 0.000 0.718 134 K HN 0.208 nan 8.250 nan 0.000 0.438 135 K N -0.036 120.366 120.400 0.004 0.000 2.097 135 K HA -0.106 4.214 4.320 0.000 0.000 0.206 135 K C 1.834 178.438 176.600 0.007 0.000 1.049 135 K CA 1.098 57.387 56.287 0.003 0.000 0.933 135 K CB -0.032 32.467 32.500 -0.003 0.000 0.717 135 K HN 0.100 nan 8.250 nan 0.000 0.442 136 L N 1.535 122.759 121.223 0.003 0.000 2.056 136 L HA -0.146 4.194 4.340 0.000 0.000 0.207 136 L C 2.394 179.273 176.870 0.015 0.000 1.078 136 L CA 1.784 56.624 54.840 0.000 0.000 0.749 136 L CB -1.228 40.823 42.059 -0.014 0.000 0.901 136 L HN 0.396 nan 8.230 nan 0.000 0.433 137 E N -0.048 120.163 120.200 0.018 0.000 2.160 137 E HA -0.242 4.108 4.350 0.000 0.000 0.195 137 E C 2.161 178.793 176.600 0.053 0.000 0.991 137 E CA 1.114 57.532 56.400 0.031 0.000 0.810 137 E CB 0.179 29.893 29.700 0.024 0.000 0.742 137 E HN 0.342 nan 8.360 nan 0.000 0.466 138 K N 0.148 120.577 120.400 0.049 0.000 2.025 138 K HA -0.118 4.202 4.320 0.000 0.000 0.207 138 K C 2.169 178.838 176.600 0.115 0.000 1.049 138 K CA 1.079 57.405 56.287 0.064 0.000 0.933 138 K CB 0.114 32.633 32.500 0.030 0.000 0.714 138 K HN -0.015 nan 8.250 nan 0.000 0.438 139 K N 0.532 120.992 120.400 0.101 0.000 2.026 139 K HA -0.114 4.206 4.320 0.000 0.000 0.208 139 K C 2.154 178.887 176.600 0.222 0.000 1.048 139 K CA 1.089 57.474 56.287 0.163 0.000 0.929 139 K CB -0.550 32.006 32.500 0.092 0.000 0.713 139 K HN 0.007 nan 8.250 nan 0.000 0.439 140 V N 2.027 122.019 119.914 0.130 0.000 2.343 140 V HA -0.243 3.877 4.120 0.000 0.000 0.247 140 V C 2.324 178.528 176.094 0.184 0.000 1.051 140 V CA 1.750 64.120 62.300 0.116 0.000 1.036 140 V CB -0.405 31.444 31.823 0.043 0.000 0.654 140 V HN 0.340 nan 8.190 nan 0.000 0.451 141 K N -0.943 119.554 120.400 0.161 0.000 2.057 141 K HA -0.193 4.127 4.320 0.000 0.000 0.206 141 K C 2.224 178.939 176.600 0.191 0.000 1.050 141 K CA 1.799 58.177 56.287 0.152 0.000 0.935 141 K CB -0.404 32.166 32.500 0.117 0.000 0.715 141 K HN 0.538 nan 8.250 nan 0.000 0.439 142 Y N 0.877 121.241 120.300 0.106 0.000 2.165 142 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 142 Y C 1.947 177.917 175.900 0.118 0.000 1.155 142 Y CA 1.314 59.469 58.100 0.093 0.000 1.164 142 Y CB -0.506 38.004 38.460 0.083 0.000 0.978 142 Y HN 0.028 nan 8.280 nan 0.000 0.513 143 F N 1.229 121.148 119.950 -0.052 0.000 2.161 143 F HA -0.260 4.267 4.527 0.000 0.000 0.300 143 F C 2.455 178.172 175.800 -0.139 0.000 1.089 143 F CA 2.084 60.002 58.000 -0.137 0.000 1.282 143 F CB -0.677 38.331 39.000 0.012 0.000 1.010 143 F HN 0.142 nan 8.300 nan 0.000 0.485 144 N N 0.665 119.457 118.700 0.154 0.000 2.166 144 N HA -0.200 4.540 4.740 0.000 0.000 0.186 144 N C 1.732 177.203 175.510 -0.065 0.000 1.019 144 N CA 1.767 54.863 53.050 0.077 0.000 0.856 144 N CB -0.157 38.389 38.487 0.098 0.000 0.993 144 N HN 0.517 nan 8.380 nan 0.000 0.426 145 E N 0.409 120.541 120.200 -0.113 0.000 2.006 145 E HA -0.127 4.223 4.350 0.000 0.000 0.192 145 E C 1.833 178.297 176.600 -0.227 0.000 0.993 145 E CA 0.730 57.048 56.400 -0.138 0.000 0.808 145 E CB -0.059 29.576 29.700 -0.110 0.000 0.764 145 E HN 0.264 nan 8.360 nan 0.000 0.449 146 E N 0.578 120.511 120.200 -0.444 0.000 2.068 146 E HA -0.308 4.042 4.350 0.000 0.000 0.207 146 E C 2.055 178.496 176.600 -0.265 0.000 1.032 146 E CA 1.428 57.580 56.400 -0.414 0.000 0.839 146 E CB -0.488 28.799 29.700 -0.689 0.000 0.758 146 E HN 0.266 nan 8.360 nan 0.000 0.457 147 A N 1.074 123.628 122.820 -0.443 0.000 1.859 147 A HA -0.275 4.045 4.320 0.000 0.000 0.217 147 A C 2.176 179.690 177.584 -0.116 0.000 1.198 147 A CA 2.204 54.040 52.037 -0.336 0.000 0.629 147 A CB -0.790 17.990 19.000 -0.367 0.000 0.830 147 A HN 0.256 nan 8.150 nan 0.000 0.446 148 E N -0.325 119.818 120.200 -0.095 0.000 2.136 148 E HA -0.276 4.074 4.350 0.000 0.000 0.202 148 E C 2.117 178.706 176.600 -0.019 0.000 1.019 148 E CA 1.966 58.341 56.400 -0.041 0.000 0.819 148 E CB -0.247 29.431 29.700 -0.036 0.000 0.739 148 E HN 0.595 nan 8.360 nan 0.000 0.458 149 R N -0.608 119.883 120.500 -0.016 0.000 2.113 149 R HA -0.235 4.106 4.340 0.000 0.000 0.231 149 R C 2.085 178.366 176.300 -0.033 0.000 1.129 149 R CA 2.265 58.349 56.100 -0.028 0.000 0.915 149 R CB -0.718 29.558 30.300 -0.040 0.000 0.837 149 R HN 0.350 nan 8.270 nan 0.000 0.430 150 H N 0.137 119.163 119.070 -0.074 0.000 2.457 150 H HA -0.125 4.432 4.556 0.000 0.000 0.297 150 H C 1.663 176.966 175.328 -0.042 0.000 1.092 150 H CA 1.385 57.404 56.048 -0.049 0.000 1.309 150 H CB -0.142 29.574 29.762 -0.078 0.000 1.382 150 H HN 0.188 nan 8.280 nan 0.000 0.535 151 L N 0.882 122.144 121.223 0.066 0.000 2.093 151 L HA -0.108 4.232 4.340 0.000 0.000 0.208 151 L C 1.865 178.744 176.870 0.015 0.000 1.085 151 L CA 1.629 56.484 54.840 0.026 0.000 0.755 151 L CB -0.355 41.706 42.059 0.004 0.000 0.904 151 L HN 0.281 nan 8.230 nan 0.000 0.435 152 E N -1.347 118.853 120.200 0.002 0.000 2.047 152 E HA -0.172 4.178 4.350 0.000 0.000 0.191 152 E C 1.927 178.523 176.600 -0.006 0.000 0.987 152 E CA 1.693 58.089 56.400 -0.007 0.000 0.799 152 E CB -0.231 29.458 29.700 -0.019 0.000 0.752 152 E HN 0.483 nan 8.360 nan 0.000 0.449 153 T N 2.039 116.581 114.554 -0.020 0.000 2.720 153 T HA -0.153 4.197 4.350 0.000 0.000 0.268 153 T C 2.027 176.735 174.700 0.012 0.000 1.037 153 T CA 0.985 63.074 62.100 -0.019 0.000 1.144 153 T CB -0.195 68.644 68.868 -0.049 0.000 0.864 153 T HN 0.076 nan 8.240 nan 0.000 0.444 154 L N 0.473 121.711 121.223 0.026 0.000 2.072 154 L HA 0.001 4.341 4.340 0.000 0.000 0.205 154 L C 1.428 178.323 176.870 0.042 0.000 1.079 154 L CA 0.906 55.769 54.840 0.038 0.000 0.752 154 L CB -0.293 41.788 42.059 0.038 0.000 0.906 154 L HN 0.077 nan 8.230 nan 0.000 0.436 155 D N 0.630 121.048 120.400 0.029 0.000 2.676 155 D HA 0.284 4.924 4.640 0.000 0.000 0.239 155 D C 0.473 176.787 176.300 0.023 0.000 1.213 155 D CA 0.329 54.345 54.000 0.027 0.000 0.835 155 D CB 0.242 41.053 40.800 0.018 0.000 1.009 155 D HN 0.328 nan 8.370 nan 0.000 0.479 159 I N 3.063 123.648 120.570 0.025 0.000 2.365 159 I HA 0.440 4.610 4.170 0.000 0.000 0.291 159 I C 0.349 176.465 176.117 -0.003 0.000 1.004 159 I CA -0.667 60.638 61.300 0.008 0.000 1.311 159 I CB 0.717 38.676 38.000 -0.068 0.000 1.401 159 I HN 0.429 nan 8.210 nan 0.000 0.491 160 I N 2.066 122.639 120.570 0.006 0.000 2.863 160 I HA 0.654 4.824 4.170 0.000 0.000 0.311 160 I C -0.321 175.793 176.117 -0.005 0.000 1.026 160 I CA -0.420 60.881 61.300 0.001 0.000 1.077 160 I CB 2.208 40.212 38.000 0.007 0.000 1.262 160 I HN 0.375 nan 8.210 nan 0.000 0.461 161 T N 1.974 116.524 114.554 -0.007 0.000 2.861 161 T HA 0.283 4.633 4.350 0.000 0.000 0.287 161 T C -1.053 173.644 174.700 -0.004 0.000 1.003 161 T CA -0.443 61.652 62.100 -0.008 0.000 0.977 161 T CB 1.296 70.156 68.868 -0.013 0.000 0.996 161 T HN 0.822 nan 8.240 nan 0.000 0.448 162 E N 2.692 122.891 120.200 -0.002 0.000 2.166 162 E HA 0.525 4.875 4.350 0.000 0.000 0.275 162 E C -1.129 175.470 176.600 -0.002 0.000 0.941 162 E CA -0.563 55.836 56.400 -0.001 0.000 0.784 162 E CB 0.993 30.694 29.700 0.001 0.000 1.115 162 E HN 0.547 nan 8.360 nan 0.000 0.399 163 T N 3.542 118.095 114.554 -0.002 0.000 2.815 163 T HA 0.220 4.570 4.350 0.000 0.000 0.289 163 T C -0.160 174.539 174.700 -0.002 0.000 1.000 163 T CA -0.802 61.296 62.100 -0.002 0.000 0.958 163 T CB 1.203 70.069 68.868 -0.003 0.000 0.944 163 T HN 0.605 nan 8.240 nan 0.000 0.442 164 T N 1.971 116.525 114.554 -0.001 0.000 2.856 164 T HA 0.200 4.550 4.350 0.000 0.000 0.306 164 T C -1.648 173.051 174.700 -0.001 0.000 1.062 164 T CA -1.381 60.718 62.100 -0.001 0.000 1.083 164 T CB 0.394 69.261 68.868 -0.001 0.000 0.984 164 T HN 0.095 nan 8.240 nan 0.000 0.542 165 P HA -0.225 nan 4.420 nan 0.000 0.217 165 P C 1.455 178.754 177.300 -0.001 0.000 1.162 165 P CA 1.838 64.937 63.100 -0.001 0.000 0.901 165 P CB -0.107 31.593 31.700 -0.001 0.000 0.793 166 E N -1.007 119.192 120.200 -0.001 0.000 2.472 166 E HA -0.127 4.224 4.350 0.000 0.000 0.200 166 E C 0.905 177.504 176.600 -0.002 0.000 1.046 166 E CA 0.984 57.383 56.400 -0.001 0.000 0.871 166 E CB -0.966 28.733 29.700 -0.001 0.000 0.806 166 E HN 0.417 nan 8.360 nan 0.000 0.533 167 N N 0.126 118.825 118.700 -0.002 0.000 2.205 167 N HA 0.039 4.779 4.740 0.000 0.000 0.201 167 N C -0.202 175.307 175.510 -0.003 0.000 1.128 167 N CA -0.300 52.749 53.050 -0.002 0.000 0.867 167 N CB 0.520 39.006 38.487 -0.002 0.000 0.996 167 N HN 0.143 nan 8.380 nan 0.000 0.503 168 Q N 0.798 120.596 119.800 -0.002 0.000 2.317 168 Q HA 0.476 4.816 4.340 0.000 0.000 0.229 168 Q C -0.014 175.985 176.000 -0.003 0.000 0.984 168 Q CA -0.628 55.173 55.803 -0.003 0.000 0.911 168 Q CB 0.834 29.571 28.738 -0.002 0.000 1.217 168 Q HN 0.137 nan 8.270 nan 0.000 0.501 169 A N 1.113 123.932 122.820 -0.003 0.000 2.507 169 A HA -0.044 4.276 4.320 0.000 0.000 0.235 169 A C 1.020 178.603 177.584 -0.002 0.000 1.070 169 A CA 0.049 52.084 52.037 -0.003 0.000 0.768 169 A CB 0.252 19.251 19.000 -0.003 0.000 1.011 169 A HN 0.821 nan 8.150 nan 0.000 0.502 170 K N 0.743 121.142 120.400 -0.002 0.000 2.020 170 K HA -0.186 4.134 4.320 0.000 0.000 0.212 170 K C 1.923 178.522 176.600 -0.002 0.000 1.050 170 K CA 2.417 58.702 56.287 -0.002 0.000 0.929 170 K CB -0.251 32.248 32.500 -0.002 0.000 0.714 170 K HN 0.714 nan 8.250 nan 0.000 0.443 171 R N -0.070 120.429 120.500 -0.002 0.000 2.200 171 R HA -0.060 4.280 4.340 0.000 0.000 0.234 171 R C 1.876 178.175 176.300 -0.002 0.000 1.127 171 R CA 1.653 57.752 56.100 -0.002 0.000 0.989 171 R CB -0.342 29.956 30.300 -0.002 0.000 0.869 171 R HN 0.448 nan 8.270 nan 0.000 0.459 172 N N -0.309 118.390 118.700 -0.002 0.000 2.409 172 N HA 0.012 4.752 4.740 0.000 0.000 0.174 172 N C 1.539 177.048 175.510 -0.002 0.000 1.037 172 N CA 0.051 53.099 53.050 -0.002 0.000 0.898 172 N CB 0.271 38.757 38.487 -0.002 0.000 1.010 172 N HN 0.121 nan 8.380 nan 0.000 0.445 173 R N 1.482 121.981 120.500 -0.002 0.000 2.057 173 R HA -0.086 4.254 4.340 0.000 0.000 0.229 173 R C 2.009 178.308 176.300 -0.002 0.000 1.136 173 R CA 1.215 57.314 56.100 -0.002 0.000 0.952 173 R CB -0.258 30.041 30.300 -0.002 0.000 0.848 173 R HN 0.458 nan 8.270 nan 0.000 0.430 174 E N 1.149 121.348 120.200 -0.002 0.000 2.204 174 E HA -0.207 4.143 4.350 0.000 0.000 0.194 174 E C 1.710 178.309 176.600 -0.001 0.000 0.989 174 E CA 1.117 57.516 56.400 -0.001 0.000 0.824 174 E CB -0.049 29.650 29.700 -0.002 0.000 0.756 174 E HN 0.156 nan 8.360 nan 0.000 0.477 175 K N 1.124 121.523 120.400 -0.002 0.000 2.062 175 K HA -0.075 4.245 4.320 0.000 0.000 0.205 175 K C 2.415 179.014 176.600 -0.001 0.000 1.051 175 K CA 1.152 57.438 56.287 -0.002 0.000 0.941 175 K CB -0.006 32.493 32.500 -0.002 0.000 0.719 175 K HN 0.004 nan 8.250 nan 0.000 0.440 176 R N 0.290 120.789 120.500 -0.001 0.000 2.148 176 R HA -0.084 4.256 4.340 0.000 0.000 0.223 176 R C 1.450 177.749 176.300 -0.001 0.000 1.088 176 R CA 1.048 57.147 56.100 -0.001 0.000 0.985 176 R CB 0.152 30.452 30.300 -0.001 0.000 0.880 176 R HN -0.010 nan 8.270 nan 0.000 0.451 177 K N -0.018 120.381 120.400 -0.001 0.000 2.026 177 K HA -0.064 4.256 4.320 0.000 0.000 0.208 177 K C 2.013 178.612 176.600 -0.001 0.000 1.048 177 K CA 1.710 57.997 56.287 -0.001 0.000 0.929 177 K CB -0.729 31.770 32.500 -0.001 0.000 0.713 177 K HN 0.149 nan 8.250 nan 0.000 0.439 178 T N 2.522 117.075 114.554 -0.001 0.000 2.570 178 T HA -0.173 4.177 4.350 0.000 0.000 0.266 178 T C 1.918 176.617 174.700 -0.001 0.000 1.071 178 T CA 1.490 63.589 62.100 -0.001 0.000 1.172 178 T CB -0.314 68.553 68.868 -0.001 0.000 0.864 178 T HN -0.036 nan 8.240 nan 0.000 0.421 179 L N 0.702 121.924 121.223 -0.001 0.000 2.043 179 L HA -0.098 4.242 4.340 0.000 0.000 0.212 179 L C 2.629 179.498 176.870 -0.001 0.000 1.075 179 L CA 1.311 56.150 54.840 -0.001 0.000 0.752 179 L CB -1.250 40.808 42.059 -0.001 0.000 0.891 179 L HN 0.151 nan 8.230 nan 0.000 0.432 180 V N -0.176 119.737 119.914 -0.001 0.000 2.223 180 V HA -0.331 3.789 4.120 0.000 0.000 0.244 180 V C 2.123 178.216 176.094 -0.001 0.000 1.045 180 V CA 2.225 64.524 62.300 -0.001 0.000 1.000 180 V CB -0.815 31.007 31.823 -0.001 0.000 0.635 180 V HN 0.548 nan 8.190 nan 0.000 0.445 181 N N 0.335 119.034 118.700 -0.001 0.000 2.094 181 N HA -0.169 4.571 4.740 0.000 0.000 0.191 181 N C 1.922 177.431 175.510 -0.001 0.000 1.023 181 N CA 1.190 54.239 53.050 -0.001 0.000 0.857 181 N CB -0.488 37.999 38.487 -0.001 0.000 1.013 181 N HN 0.552 nan 8.380 nan 0.000 0.426 182 G N 2.426 111.225 108.800 -0.001 0.000 2.586 182 G HA2 -0.298 3.663 3.960 0.000 0.000 0.218 182 G HA3 -0.298 3.663 3.960 0.000 0.000 0.218 182 G C 1.506 176.405 174.900 -0.001 0.000 1.216 182 G CA 1.241 46.340 45.100 -0.001 0.000 0.786 182 G HN 0.488 nan 8.290 nan 0.000 0.583 183 I N -1.249 119.320 120.570 -0.001 0.000 2.676 183 I HA 0.006 4.176 4.170 0.000 0.000 0.259 183 I C 2.438 178.554 176.117 -0.001 0.000 1.194 183 I CA 1.942 63.242 61.300 -0.001 0.000 1.473 183 I CB -0.131 37.869 38.000 -0.001 0.000 1.096 183 I HN 0.179 nan 8.210 nan 0.000 0.443 184 Q N 1.810 121.610 119.800 -0.001 0.000 1.993 184 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 184 Q C 2.202 178.201 176.000 -0.000 0.000 0.984 184 Q CA 3.154 58.956 55.803 -0.000 0.000 0.837 184 Q CB -1.008 27.730 28.738 -0.000 0.000 0.902 184 Q HN 0.533 nan 8.270 nan 0.000 0.423 185 T N 1.273 115.827 114.554 -0.001 0.000 2.685 185 T HA -0.163 4.187 4.350 0.000 0.000 0.268 185 T C 1.515 176.215 174.700 -0.001 0.000 1.034 185 T CA 1.284 63.383 62.100 -0.001 0.000 1.149 185 T CB -0.281 68.586 68.868 -0.001 0.000 0.860 185 T HN 0.099 nan 8.240 nan 0.000 0.449 186 L N 0.535 121.757 121.223 -0.001 0.000 1.994 186 L HA 0.029 4.369 4.340 0.000 0.000 0.208 186 L C 2.421 179.291 176.870 -0.001 0.000 1.071 186 L CA 1.437 56.277 54.840 -0.001 0.000 0.745 186 L CB -1.436 40.622 42.059 -0.001 0.000 0.892 186 L HN 0.296 nan 8.230 nan 0.000 0.431 187 L N -0.274 120.949 121.223 -0.000 0.000 1.997 187 L HA -0.332 4.008 4.340 0.000 0.000 0.216 187 L C 2.388 179.259 176.870 0.001 0.000 1.074 187 L CA 1.647 56.487 54.840 0.000 0.000 0.763 187 L CB -0.737 41.322 42.059 0.000 0.000 0.890 187 L HN 0.414 nan 8.230 nan 0.000 0.434 188 N N -0.293 118.407 118.700 0.000 0.000 2.061 188 N HA -0.235 4.505 4.740 0.000 0.000 0.193 188 N C 1.835 177.345 175.510 0.001 0.000 1.030 188 N CA 1.512 54.563 53.050 0.001 0.000 0.856 188 N CB -0.437 38.050 38.487 0.000 0.000 1.023 188 N HN 0.511 nan 8.380 nan 0.000 0.424 189 Q N 0.536 120.336 119.800 -0.000 0.000 2.096 189 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 189 Q C 1.806 177.806 176.000 -0.001 0.000 0.982 189 Q CA 0.827 56.629 55.803 -0.001 0.000 0.850 189 Q CB -0.230 28.507 28.738 -0.002 0.000 0.901 189 Q HN 0.435 nan 8.270 nan 0.000 0.422 190 N N 0.514 119.214 118.700 -0.000 0.000 2.364 190 N HA -0.162 4.578 4.740 0.000 0.000 0.183 190 N C 0.830 176.341 175.510 0.003 0.000 1.022 190 N CA 0.887 53.937 53.050 0.001 0.000 0.883 190 N CB 0.182 38.670 38.487 0.001 0.000 0.965 190 N HN 0.225 nan 8.380 nan 0.000 0.438 191 D N 0.653 121.055 120.400 0.003 0.000 2.085 191 D HA -0.021 4.619 4.640 0.000 0.000 0.199 191 D C 1.853 178.157 176.300 0.005 0.000 0.981 191 D CA 1.019 55.022 54.000 0.004 0.000 0.834 191 D CB -0.431 40.371 40.800 0.004 0.000 0.992 191 D HN 0.271 nan 8.370 nan 0.000 0.457 192 A N 1.574 124.397 122.820 0.004 0.000 1.986 192 A HA -0.152 4.168 4.320 0.000 0.000 0.220 192 A C 2.123 179.710 177.584 0.005 0.000 1.171 192 A CA 0.922 52.962 52.037 0.005 0.000 0.640 192 A CB -0.656 18.346 19.000 0.002 0.000 0.811 192 A HN 0.272 nan 8.150 nan 0.000 0.451 193 L N -0.652 120.573 121.223 0.003 0.000 2.217 193 L HA -0.032 4.308 4.340 0.000 0.000 0.211 193 L C 2.117 178.992 176.870 0.009 0.000 1.107 193 L CA 1.468 56.309 54.840 0.002 0.000 0.783 193 L CB -0.507 41.551 42.059 -0.001 0.000 0.919 193 L HN 0.447 nan 8.230 nan 0.000 0.442 194 L N 0.032 121.261 121.223 0.010 0.000 2.095 194 L HA -0.139 4.201 4.340 0.000 0.000 0.204 194 L C 2.644 179.526 176.870 0.020 0.000 1.080 194 L CA 1.137 55.986 54.840 0.015 0.000 0.759 194 L CB -0.500 41.566 42.059 0.011 0.000 0.914 194 L HN 0.295 nan 8.230 nan 0.000 0.439 195 R N -0.190 120.320 120.500 0.017 0.000 2.082 195 R HA -0.235 4.105 4.340 0.000 0.000 0.234 195 R C 2.349 178.667 176.300 0.030 0.000 1.136 195 R CA 2.058 58.170 56.100 0.020 0.000 0.935 195 R CB -0.468 29.841 30.300 0.015 0.000 0.842 195 R HN 0.343 nan 8.270 nan 0.000 0.430 196 R N 0.939 121.455 120.500 0.026 0.000 2.094 196 R HA -0.217 4.123 4.340 0.000 0.000 0.239 196 R C 2.289 178.625 176.300 0.060 0.000 1.137 196 R CA 1.868 57.989 56.100 0.034 0.000 0.943 196 R CB -0.568 29.739 30.300 0.012 0.000 0.850 196 R HN 0.162 nan 8.270 nan 0.000 0.433 197 L N 1.396 122.649 121.223 0.049 0.000 1.990 197 L HA -0.253 4.087 4.340 0.000 0.000 0.213 197 L C 2.206 179.142 176.870 0.110 0.000 1.072 197 L CA 2.000 56.885 54.840 0.075 0.000 0.755 197 L CB -0.652 41.435 42.059 0.048 0.000 0.889 197 L HN 0.360 nan 8.230 nan 0.000 0.432 198 Q N -0.823 119.018 119.800 0.070 0.000 2.079 198 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 198 Q C 2.106 178.140 176.000 0.058 0.000 0.974 198 Q CA 1.655 57.491 55.803 0.055 0.000 0.840 198 Q CB -0.287 28.470 28.738 0.031 0.000 0.898 198 Q HN 0.617 nan 8.270 nan 0.000 0.430 199 E N -0.218 120.022 120.200 0.067 0.000 2.273 199 E HA -0.225 4.125 4.350 0.000 0.000 0.198 199 E C 1.251 177.909 176.600 0.096 0.000 1.002 199 E CA 1.014 57.453 56.400 0.065 0.000 0.828 199 E CB -0.002 29.737 29.700 0.066 0.000 0.747 199 E HN 0.374 nan 8.360 nan 0.000 0.491 200 Y N 0.544 120.844 120.300 -0.000 0.000 2.481 200 Y HA 0.084 4.634 4.550 0.000 0.000 0.258 200 Y C 1.543 177.443 175.900 -0.000 0.000 1.103 200 Y CA 0.263 58.363 58.100 -0.000 0.000 1.287 200 Y CB 0.482 38.942 38.460 -0.000 0.000 1.108 200 Y HN -0.110 nan 8.280 nan 0.000 0.529 201 Q N 0.793 120.582 119.800 -0.018 0.000 2.561 201 Q HA -0.046 4.294 4.340 0.000 0.000 0.217 201 Q C 0.890 176.795 176.000 -0.158 0.000 0.980 201 Q CA 0.772 56.529 55.803 -0.077 0.000 0.927 201 Q CB -0.223 28.517 28.738 0.002 0.000 0.980 201 Q HN 0.446 nan 8.270 nan 0.000 0.525 202 S N 0.000 115.583 115.700 -0.195 0.000 2.498 202 S HA 0.000 4.470 4.470 0.000 0.000 0.327 202 S CA 0.000 58.102 58.200 -0.163 0.000 1.107 202 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517