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 1vhx_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLRILGLDLG TKTLGVALSD EXGWTAQGIE TIKINEAEGD YGLSRLSELI DATA SEQUENCE KDYTIDKIVL GFPKNXNGTV GPRGEASQTF AKVLETTYNV PVVLWDERLT DATA SEQUENCE TXAAEKXLIA ADVSRQKRKK VIDKXAAVXI LQGYLDSL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 -0.000 0.000 1.055 0 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 0 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 1 L N 3.015 124.231 121.223 -0.012 0.000 2.525 1 L HA 0.352 4.692 4.340 0.000 0.000 0.278 1 L C 0.789 177.648 176.870 -0.019 0.000 1.218 1 L CA -0.082 54.753 54.840 -0.009 0.000 0.878 1 L CB -0.056 41.993 42.059 -0.015 0.000 1.127 1 L HN 0.583 nan 8.230 nan 0.000 0.492 2 R N 4.074 124.565 120.500 -0.016 0.000 2.888 2 R HA 0.671 5.011 4.340 0.000 0.000 0.266 2 R C -0.800 175.462 176.300 -0.064 0.000 1.020 2 R CA -0.921 55.151 56.100 -0.046 0.000 0.963 2 R CB 2.088 32.355 30.300 -0.055 0.000 1.197 2 R HN 0.494 nan 8.270 nan 0.000 0.481 3 I N 2.174 122.698 120.570 -0.077 0.000 2.378 3 I HA 0.252 4.422 4.170 0.000 0.000 0.291 3 I C -0.403 175.643 176.117 -0.119 0.000 0.992 3 I CA -1.130 60.121 61.300 -0.083 0.000 1.154 3 I CB 1.722 39.700 38.000 -0.037 0.000 1.315 3 I HN 0.151 nan 8.210 nan 0.000 0.448 4 L N 5.716 126.855 121.223 -0.140 0.000 2.334 4 L HA 0.710 5.050 4.340 0.000 0.000 0.277 4 L C 0.238 177.030 176.870 -0.129 0.000 1.075 4 L CA 0.217 54.968 54.840 -0.148 0.000 0.804 4 L CB 1.429 43.390 42.059 -0.163 0.000 1.174 4 L HN 0.636 nan 8.230 nan 0.000 0.438 5 G N 5.559 114.297 108.800 -0.103 0.000 2.461 5 G HA2 0.654 4.614 3.960 0.000 0.000 0.323 5 G HA3 0.654 4.614 3.960 0.000 0.000 0.323 5 G C -1.559 173.326 174.900 -0.026 0.000 1.229 5 G CA -0.502 44.552 45.100 -0.076 0.000 0.941 5 G HN 0.579 nan 8.290 nan 0.000 0.477 6 L N 1.203 122.437 121.223 0.018 0.000 2.401 6 L HA 0.461 4.801 4.340 0.000 0.000 0.266 6 L C -1.383 175.557 176.870 0.116 0.000 0.991 6 L CA -0.919 53.971 54.840 0.083 0.000 0.818 6 L CB 2.921 45.071 42.059 0.151 0.000 1.321 6 L HN 0.506 nan 8.230 nan 0.000 0.413 7 D N 2.772 123.235 120.400 0.105 0.000 2.446 7 D HA 0.357 4.997 4.640 0.000 0.000 0.251 7 D C -1.210 175.131 176.300 0.068 0.000 1.137 7 D CA -0.367 53.687 54.000 0.090 0.000 0.890 7 D CB 1.249 42.086 40.800 0.063 0.000 1.071 7 D HN 0.206 nan 8.370 nan 0.000 0.528 8 L N 3.795 125.057 121.223 0.066 0.000 2.281 8 L HA 0.724 5.064 4.340 0.000 0.000 0.285 8 L C 0.501 177.352 176.870 -0.031 0.000 1.074 8 L CA 0.309 55.130 54.840 -0.031 0.000 0.817 8 L CB 0.846 42.822 42.059 -0.139 0.000 1.168 8 L HN 0.411 nan 8.230 nan 0.000 0.434 9 G N 2.002 110.774 108.800 -0.047 0.000 2.990 9 G HA2 0.298 4.258 3.960 0.000 0.000 0.208 9 G HA3 0.298 4.258 3.960 0.000 0.000 0.208 9 G C 0.216 175.075 174.900 -0.067 0.000 1.334 9 G CA 0.368 45.443 45.100 -0.042 0.000 1.024 9 G HN 0.503 nan 8.290 nan 0.000 0.574 10 T N -1.271 113.245 114.554 -0.064 0.000 3.040 10 T HA 0.159 4.509 4.350 0.000 0.000 0.252 10 T C 1.471 176.105 174.700 -0.110 0.000 1.064 10 T CA 0.905 62.955 62.100 -0.083 0.000 1.110 10 T CB -0.125 68.709 68.868 -0.056 0.000 0.921 10 T HN 0.219 nan 8.240 nan 0.000 0.480 11 K N 1.274 121.624 120.400 -0.084 0.000 2.481 11 K HA 0.225 4.545 4.320 0.000 0.000 0.210 11 K C 0.220 176.782 176.600 -0.063 0.000 1.161 11 K CA 0.211 56.451 56.287 -0.079 0.000 1.023 11 K CB 1.404 33.871 32.500 -0.055 0.000 0.971 11 K HN 0.467 nan 8.250 nan 0.000 0.577 12 T N -0.909 113.611 114.554 -0.055 0.000 2.896 12 T HA 0.620 4.970 4.350 0.000 0.000 0.297 12 T C -0.997 173.685 174.700 -0.029 0.000 1.108 12 T CA -0.884 61.196 62.100 -0.034 0.000 1.004 12 T CB 2.073 70.930 68.868 -0.018 0.000 1.159 12 T HN -0.063 nan 8.240 nan 0.000 0.499 13 L N 1.915 123.136 121.223 -0.002 0.000 2.377 13 L HA 0.719 5.059 4.340 0.000 0.000 0.270 13 L C 0.248 177.141 176.870 0.038 0.000 0.991 13 L CA -0.102 54.753 54.840 0.026 0.000 0.851 13 L CB 0.922 43.021 42.059 0.068 0.000 1.218 13 L HN 1.071 nan 8.230 nan 0.000 0.420 14 G N 4.326 113.148 108.800 0.037 0.000 2.364 14 G HA2 0.497 4.457 3.960 0.000 0.000 0.267 14 G HA3 0.497 4.457 3.960 0.000 0.000 0.267 14 G C -0.921 173.998 174.900 0.033 0.000 1.233 14 G CA -0.260 44.858 45.100 0.030 0.000 0.885 14 G HN 0.467 nan 8.290 nan 0.000 0.490 15 V N 1.906 121.828 119.914 0.013 0.000 2.444 15 V HA 0.726 4.846 4.120 0.000 0.000 0.294 15 V C 0.361 176.436 176.094 -0.031 0.000 1.022 15 V CA -0.664 61.632 62.300 -0.006 0.000 0.850 15 V CB 1.092 32.908 31.823 -0.012 0.000 0.992 15 V HN 1.098 nan 8.190 nan 0.000 0.426 16 A N 5.332 128.123 122.820 -0.048 0.000 2.380 16 A HA 0.956 5.276 4.320 0.000 0.000 0.315 16 A C -1.200 176.319 177.584 -0.108 0.000 1.101 16 A CA -0.659 51.339 52.037 -0.064 0.000 0.771 16 A CB 1.691 20.664 19.000 -0.045 0.000 1.287 16 A HN 0.785 nan 8.150 nan 0.000 0.436 17 L N 1.602 122.747 121.223 -0.130 0.000 2.410 17 L HA 0.464 4.804 4.340 0.000 0.000 0.270 17 L C 0.665 177.454 176.870 -0.135 0.000 0.983 17 L CA -0.612 54.116 54.840 -0.186 0.000 0.822 17 L CB 2.339 44.203 42.059 -0.325 0.000 1.285 17 L HN 1.025 nan 8.230 nan 0.000 0.409 18 S N 1.051 116.681 115.700 -0.116 0.000 2.580 18 S HA 0.120 4.590 4.470 0.000 0.000 0.266 18 S C -0.320 174.229 174.600 -0.084 0.000 1.354 18 S CA -0.671 57.482 58.200 -0.078 0.000 1.008 18 S CB 0.692 63.856 63.200 -0.060 0.000 0.898 18 S HN 0.620 nan 8.310 nan 0.000 0.555 19 D N 0.102 120.461 120.400 -0.068 0.000 2.371 19 D HA 0.455 5.095 4.640 0.000 0.000 0.242 19 D C 0.848 177.079 176.300 -0.114 0.000 1.218 19 D CA -0.056 53.898 54.000 -0.077 0.000 0.945 19 D CB -0.203 40.553 40.800 -0.073 0.000 1.137 19 D HN 0.947 nan 8.370 nan 0.000 0.464 23 W N 1.490 122.776 121.300 -0.024 0.000 2.798 23 W HA 0.356 5.016 4.660 -0.000 0.000 0.260 23 W C 1.077 177.577 176.519 -0.031 0.000 1.165 23 W CA 1.253 58.580 57.345 -0.030 0.000 1.501 23 W CB -0.342 29.104 29.460 -0.023 0.000 1.023 23 W HN 0.325 nan 8.180 nan 0.000 0.615 24 T N -1.319 113.345 114.554 0.182 0.000 2.876 24 T HA 0.786 5.136 4.350 0.000 0.000 0.289 24 T C -0.559 174.162 174.700 0.034 0.000 1.014 24 T CA -0.701 61.458 62.100 0.098 0.000 0.986 24 T CB 2.691 71.618 68.868 0.099 0.000 1.021 24 T HN 0.027 nan 8.240 nan 0.000 0.458 25 A N 1.708 124.538 122.820 0.016 0.000 2.331 25 A HA 0.763 5.083 4.320 0.000 0.000 0.283 25 A C 0.394 177.971 177.584 -0.012 0.000 1.142 25 A CA -0.418 51.612 52.037 -0.011 0.000 0.812 25 A CB 0.094 19.084 19.000 -0.016 0.000 1.074 25 A HN 1.474 nan 8.150 nan 0.000 0.497 26 Q N 1.244 121.026 119.800 -0.031 0.000 2.353 26 Q HA 0.622 4.962 4.340 0.000 0.000 0.268 26 Q C 0.239 176.217 176.000 -0.036 0.000 1.045 26 Q CA -0.442 55.344 55.803 -0.027 0.000 0.811 26 Q CB 1.580 30.300 28.738 -0.030 0.000 1.305 26 Q HN 2.026 nan 8.270 nan 0.000 0.447 27 G N 0.865 109.652 108.800 -0.021 0.000 2.406 27 G HA2 0.460 4.420 3.960 0.000 0.000 0.251 27 G HA3 0.460 4.420 3.960 0.000 0.000 0.251 27 G C 0.288 175.174 174.900 -0.024 0.000 1.271 27 G CA -0.102 44.986 45.100 -0.020 0.000 0.859 27 G HN 0.637 nan 8.290 nan 0.000 0.540 28 I N 0.468 121.020 120.570 -0.029 0.000 3.393 28 I HA 0.255 4.426 4.170 0.000 0.000 0.250 28 I C 1.101 177.213 176.117 -0.008 0.000 1.122 28 I CA 0.894 62.178 61.300 -0.027 0.000 1.484 28 I CB -0.624 37.344 38.000 -0.053 0.000 1.468 28 I HN 0.790 nan 8.210 nan 0.000 0.461 29 E N -0.489 119.707 120.200 -0.006 0.000 2.432 29 E HA 0.309 4.659 4.350 0.000 0.000 0.279 29 E C -1.392 175.212 176.600 0.006 0.000 1.099 29 E CA -0.637 55.765 56.400 0.003 0.000 0.859 29 E CB 1.298 31.003 29.700 0.008 0.000 1.402 29 E HN -0.137 nan 8.360 nan 0.000 0.451 30 T N 1.855 116.413 114.554 0.008 0.000 2.874 30 T HA 0.413 4.763 4.350 0.000 0.000 0.321 30 T C -0.091 174.614 174.700 0.010 0.000 1.075 30 T CA -0.478 61.627 62.100 0.009 0.000 0.966 30 T CB -0.190 68.682 68.868 0.006 0.000 1.001 30 T HN 0.296 nan 8.240 nan 0.000 0.476 31 I N 3.533 124.112 120.570 0.016 0.000 2.471 31 I HA 0.193 4.363 4.170 0.000 0.000 0.286 31 I C 0.680 176.800 176.117 0.004 0.000 1.079 31 I CA -0.658 60.653 61.300 0.017 0.000 1.398 31 I CB 0.510 38.531 38.000 0.035 0.000 1.403 31 I HN 0.116 nan 8.210 nan 0.000 0.530 32 K N 8.020 128.420 120.400 -0.001 0.000 2.349 32 K HA 0.438 4.758 4.320 0.000 0.000 0.288 32 K C -0.201 176.384 176.600 -0.024 0.000 1.058 32 K CA -0.064 56.214 56.287 -0.015 0.000 0.953 32 K CB 0.839 33.331 32.500 -0.013 0.000 0.997 32 K HN 0.624 nan 8.250 nan 0.000 0.477 33 I N -0.999 119.541 120.570 -0.050 0.000 3.595 33 I HA 0.558 4.728 4.170 0.000 0.000 0.289 33 I C -0.548 175.498 176.117 -0.119 0.000 1.145 33 I CA -1.029 60.222 61.300 -0.082 0.000 1.071 33 I CB 2.146 40.082 38.000 -0.107 0.000 1.364 33 I HN 0.213 nan 8.210 nan 0.000 0.486 34 N N 1.457 120.044 118.700 -0.187 0.000 2.793 34 N HA 0.052 4.792 4.740 0.000 0.000 0.251 34 N C 0.263 175.583 175.510 -0.318 0.000 1.308 34 N CA -0.226 52.709 53.050 -0.192 0.000 0.781 34 N CB 0.884 39.300 38.487 -0.118 0.000 1.439 34 N HN 0.832 nan 8.380 nan 0.000 0.562 35 E N 2.713 122.668 120.200 -0.409 0.000 2.153 35 E HA -0.123 4.227 4.350 0.000 0.000 0.194 35 E C 0.974 177.409 176.600 -0.276 0.000 0.988 35 E CA 1.445 57.485 56.400 -0.599 0.000 0.811 35 E CB -0.142 29.262 29.700 -0.493 0.000 0.746 35 E HN 0.486 nan 8.360 nan 0.000 0.466 36 A N 0.983 123.711 122.820 -0.153 0.000 2.125 36 A HA -0.138 4.182 4.320 0.000 0.000 0.219 36 A C 1.780 179.329 177.584 -0.058 0.000 1.156 36 A CA 1.363 53.356 52.037 -0.073 0.000 0.671 36 A CB -0.322 18.645 19.000 -0.054 0.000 0.794 36 A HN 0.370 nan 8.150 nan 0.000 0.459 37 E N -1.672 118.475 120.200 -0.087 0.000 2.481 37 E HA 0.290 4.640 4.350 0.000 0.000 0.198 37 E C 0.892 177.473 176.600 -0.031 0.000 1.027 37 E CA 0.180 56.550 56.400 -0.049 0.000 0.900 37 E CB 0.127 29.796 29.700 -0.050 0.000 0.993 37 E HN 0.673 nan 8.360 nan 0.000 0.482 38 G N 3.064 111.829 108.800 -0.058 0.000 2.160 38 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 38 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 38 G C -0.238 174.684 174.900 0.037 0.000 1.008 38 G CA 0.492 45.644 45.100 0.086 0.000 0.724 38 G HN 0.300 nan 8.290 nan 0.000 0.514 39 D N -0.500 119.788 120.400 -0.187 0.000 2.467 39 D HA 0.498 5.139 4.640 0.000 0.000 0.220 39 D C 0.677 176.803 176.300 -0.290 0.000 1.103 39 D CA -0.909 53.021 54.000 -0.117 0.000 0.886 39 D CB -0.014 40.732 40.800 -0.090 0.000 1.025 39 D HN 0.252 nan 8.370 nan 0.000 0.514 40 Y N 1.751 122.080 120.300 0.048 0.000 2.493 40 Y HA 0.273 4.823 4.550 -0.000 0.000 0.275 40 Y C 2.013 177.972 175.900 0.099 0.000 1.183 40 Y CA 0.115 58.235 58.100 0.034 0.000 1.258 40 Y CB 0.610 39.144 38.460 0.123 0.000 1.108 40 Y HN 0.633 nan 8.280 nan 0.000 0.521 41 G N -0.015 108.883 108.800 0.163 0.000 2.153 41 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 41 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 41 G C 0.942 175.958 174.900 0.194 0.000 0.994 41 G CA 0.489 45.675 45.100 0.142 0.000 0.698 41 G HN 0.264 nan 8.290 nan 0.000 0.521 42 L N 0.933 122.307 121.223 0.251 0.000 2.013 42 L HA -0.117 4.223 4.340 0.000 0.000 0.212 42 L C 2.918 179.904 176.870 0.192 0.000 1.073 42 L CA 2.738 57.730 54.840 0.252 0.000 0.753 42 L CB -1.701 40.493 42.059 0.225 0.000 0.890 42 L HN 0.548 nan 8.230 nan 0.000 0.432 43 S N -0.414 115.371 115.700 0.142 0.000 2.351 43 S HA -0.280 4.190 4.470 0.000 0.000 0.220 43 S C 2.202 176.859 174.600 0.096 0.000 1.035 43 S CA 1.790 60.054 58.200 0.107 0.000 1.031 43 S CB -0.097 63.150 63.200 0.079 0.000 0.928 43 S HN 0.361 nan 8.310 nan 0.000 0.433 44 R N 0.717 121.268 120.500 0.086 0.000 2.091 44 R HA -0.022 4.318 4.340 0.000 0.000 0.238 44 R C 2.146 178.488 176.300 0.070 0.000 1.136 44 R CA 1.692 57.833 56.100 0.068 0.000 0.959 44 R CB -1.256 29.079 30.300 0.058 0.000 0.856 44 R HN 0.483 nan 8.270 nan 0.000 0.437 45 L N 0.130 121.407 121.223 0.091 0.000 1.933 45 L HA -0.176 4.164 4.340 0.000 0.000 0.220 45 L C 2.057 178.953 176.870 0.042 0.000 1.078 45 L CA 2.460 57.341 54.840 0.067 0.000 0.773 45 L CB -1.309 40.811 42.059 0.102 0.000 0.890 45 L HN 0.255 nan 8.230 nan 0.000 0.434 46 S N -0.546 115.207 115.700 0.089 0.000 2.399 46 S HA -0.318 4.152 4.470 0.000 0.000 0.235 46 S C 1.786 176.425 174.600 0.066 0.000 1.063 46 S CA 1.947 60.204 58.200 0.096 0.000 1.070 46 S CB -0.503 62.812 63.200 0.191 0.000 0.904 46 S HN 0.559 nan 8.310 nan 0.000 0.456 47 E N 0.215 120.454 120.200 0.065 0.000 2.077 47 E HA -0.127 4.223 4.350 0.000 0.000 0.193 47 E C 2.534 179.168 176.600 0.057 0.000 0.989 47 E CA 1.431 57.863 56.400 0.054 0.000 0.800 47 E CB -0.465 29.265 29.700 0.049 0.000 0.746 47 E HN 0.568 nan 8.360 nan 0.000 0.452 48 L N 1.312 122.569 121.223 0.056 0.000 2.141 48 L HA 0.049 4.389 4.340 0.000 0.000 0.209 48 L C 2.291 179.234 176.870 0.121 0.000 1.094 48 L CA 1.798 56.681 54.840 0.072 0.000 0.763 48 L CB -1.112 40.969 42.059 0.037 0.000 0.908 48 L HN 0.306 nan 8.230 nan 0.000 0.437 49 I N -5.663 114.953 120.570 0.076 0.000 3.856 49 I HA 0.234 4.404 4.170 0.000 0.000 0.333 49 I C 1.540 177.724 176.117 0.110 0.000 1.525 49 I CA 0.000 61.372 61.300 0.119 0.000 1.173 49 I CB -0.175 37.799 38.000 -0.043 0.000 1.175 49 I HN 0.159 nan 8.210 nan 0.000 0.424 50 K N 0.896 121.345 120.400 0.082 0.000 2.305 50 K HA 0.015 4.335 4.320 0.000 0.000 0.199 50 K C 0.633 177.228 176.600 -0.007 0.000 1.047 50 K CA 0.908 57.217 56.287 0.037 0.000 0.976 50 K CB 0.205 32.722 32.500 0.028 0.000 0.765 50 K HN 0.408 nan 8.250 nan 0.000 0.474 51 D N -0.736 119.627 120.400 -0.062 0.000 2.249 51 D HA -0.020 4.620 4.640 0.000 0.000 0.205 51 D C 0.077 176.178 176.300 -0.331 0.000 0.962 51 D CA 0.814 54.672 54.000 -0.236 0.000 0.860 51 D CB 0.153 40.707 40.800 -0.409 0.000 0.955 51 D HN 0.052 nan 8.370 nan 0.000 0.505 52 Y N -0.119 120.159 120.300 -0.037 0.000 2.340 52 Y HA 0.454 5.005 4.550 0.000 0.000 0.327 52 Y C 0.676 176.549 175.900 -0.046 0.000 1.321 52 Y CA -0.429 57.645 58.100 -0.044 0.000 1.433 52 Y CB 0.997 39.425 38.460 -0.054 0.000 1.373 52 Y HN -0.399 nan 8.280 nan 0.000 0.538 53 T N 3.198 117.825 114.554 0.122 0.000 2.934 53 T HA 0.400 4.750 4.350 0.000 0.000 0.328 53 T C -0.711 174.008 174.700 0.031 0.000 1.068 53 T CA -0.497 61.632 62.100 0.048 0.000 1.018 53 T CB -0.177 68.703 68.868 0.019 0.000 1.009 53 T HN 0.228 nan 8.240 nan 0.000 0.471 54 I N 3.851 124.421 120.570 0.000 0.000 2.472 54 I HA 0.305 4.476 4.170 0.000 0.000 0.290 54 I C 0.902 176.997 176.117 -0.036 0.000 1.016 54 I CA -0.388 60.888 61.300 -0.041 0.000 1.348 54 I CB 1.515 39.455 38.000 -0.100 0.000 1.417 54 I HN 0.668 nan 8.210 nan 0.000 0.521 55 D N 3.816 124.195 120.400 -0.036 0.000 2.500 55 D HA 0.142 4.782 4.640 0.000 0.000 0.217 55 D C 0.124 176.403 176.300 -0.035 0.000 1.159 55 D CA -0.143 53.843 54.000 -0.025 0.000 0.828 55 D CB 0.871 41.664 40.800 -0.011 0.000 1.039 55 D HN 0.524 nan 8.370 nan 0.000 0.512 56 K N -0.059 120.303 120.400 -0.062 0.000 2.622 56 K HA 0.478 4.798 4.320 0.000 0.000 0.273 56 K C -2.061 174.457 176.600 -0.136 0.000 0.957 56 K CA -0.601 55.631 56.287 -0.091 0.000 0.861 56 K CB 1.684 34.134 32.500 -0.083 0.000 1.405 56 K HN -0.069 nan 8.250 nan 0.000 0.406 57 I N 3.179 123.654 120.570 -0.159 0.000 2.509 57 I HA 0.389 4.559 4.170 0.000 0.000 0.293 57 I C -0.834 175.153 176.117 -0.216 0.000 1.020 57 I CA -1.197 60.002 61.300 -0.168 0.000 1.088 57 I CB 2.200 40.120 38.000 -0.134 0.000 1.267 57 I HN 0.208 nan 8.210 nan 0.000 0.430 58 V N 6.628 126.409 119.914 -0.222 0.000 2.334 58 V HA 0.382 4.502 4.120 0.000 0.000 0.281 58 V C -0.518 175.535 176.094 -0.067 0.000 1.016 58 V CA -0.602 61.550 62.300 -0.246 0.000 0.832 58 V CB 1.517 33.105 31.823 -0.392 0.000 0.999 58 V HN 0.405 nan 8.190 nan 0.000 0.439 59 L N 4.961 126.199 121.223 0.026 0.000 2.305 59 L HA 0.853 5.193 4.340 0.000 0.000 0.284 59 L C 0.759 177.773 176.870 0.240 0.000 1.013 59 L CA 0.125 55.046 54.840 0.135 0.000 0.819 59 L CB 1.357 43.510 42.059 0.155 0.000 1.227 59 L HN 0.696 nan 8.230 nan 0.000 0.417 60 G N 3.815 112.762 108.800 0.245 0.000 2.305 60 G HA2 0.221 4.181 3.960 0.000 0.000 0.243 60 G HA3 0.221 4.181 3.960 0.000 0.000 0.243 60 G C -1.067 174.041 174.900 0.346 0.000 1.288 60 G CA 0.072 45.347 45.100 0.292 0.000 0.901 60 G HN 0.524 nan 8.290 nan 0.000 0.516 61 F N 3.999 124.028 119.950 0.132 0.000 2.556 61 F HA 0.567 5.094 4.527 -0.000 0.000 0.314 61 F C -2.267 173.555 175.800 0.036 0.000 1.106 61 F CA -2.813 55.233 58.000 0.078 0.000 0.911 61 F CB 2.774 41.816 39.000 0.069 0.000 1.190 61 F HN 0.259 nan 8.300 nan 0.000 0.448 62 P HA 0.169 nan 4.420 nan 0.000 0.276 62 P C -0.975 176.112 177.300 -0.354 0.000 1.235 62 P CA -0.254 62.615 63.100 -0.384 0.000 0.772 62 P CB 0.615 32.077 31.700 -0.397 0.000 0.871 63 K N 2.443 122.748 120.400 -0.159 0.000 2.397 63 K HA 0.028 4.348 4.320 0.000 0.000 0.265 63 K C 0.956 177.494 176.600 -0.103 0.000 0.982 63 K CA 0.237 56.469 56.287 -0.092 0.000 0.931 63 K CB 0.117 32.578 32.500 -0.065 0.000 0.943 63 K HN 0.585 nan 8.250 nan 0.000 0.501 67 G N -0.412 108.394 108.800 0.011 0.000 2.153 67 G HA2 -0.080 3.880 3.960 0.000 0.000 0.252 67 G HA3 -0.080 3.880 3.960 0.000 0.000 0.252 67 G C 0.310 175.224 174.900 0.024 0.000 0.994 67 G CA 1.071 46.184 45.100 0.022 0.000 0.698 67 G HN 1.401 nan 8.290 nan 0.000 0.521 68 T N -0.826 113.735 114.554 0.013 0.000 2.861 68 T HA 0.786 5.136 4.350 0.000 0.000 0.287 68 T C 0.073 174.769 174.700 -0.005 0.000 1.003 68 T CA 0.490 62.595 62.100 0.010 0.000 0.977 68 T CB 1.567 70.437 68.868 0.004 0.000 0.996 68 T HN 1.512 nan 8.240 nan 0.000 0.448 69 V N 2.304 122.216 119.914 -0.004 0.000 2.914 69 V HA 0.991 5.111 4.120 0.000 0.000 0.314 69 V C 0.650 176.720 176.094 -0.041 0.000 1.084 69 V CA -0.671 61.601 62.300 -0.047 0.000 0.963 69 V CB 1.885 33.662 31.823 -0.076 0.000 1.025 69 V HN 0.963 nan 8.190 nan 0.000 0.432 70 G N 2.117 110.876 108.800 -0.068 0.000 2.535 70 G HA2 0.515 4.475 3.960 0.000 0.000 0.282 70 G HA3 0.515 4.475 3.960 0.000 0.000 0.282 70 G C -1.347 173.532 174.900 -0.035 0.000 1.350 70 G CA -0.245 44.828 45.100 -0.046 0.000 1.039 70 G HN 0.609 nan 8.290 nan 0.000 0.509 71 P HA -0.088 nan 4.420 nan 0.000 0.216 71 P C 1.898 179.194 177.300 -0.007 0.000 1.150 71 P CA 0.885 63.982 63.100 -0.004 0.000 0.843 71 P CB 0.151 31.850 31.700 -0.003 0.000 0.787 72 R N -0.305 120.174 120.500 -0.035 0.000 2.081 72 R HA -0.036 4.304 4.340 0.000 0.000 0.235 72 R C 2.453 178.722 176.300 -0.053 0.000 1.131 72 R CA 1.922 57.998 56.100 -0.041 0.000 0.960 72 R CB -1.525 28.735 30.300 -0.066 0.000 0.856 72 R HN 0.181 nan 8.270 nan 0.000 0.436 73 G N -0.592 108.121 108.800 -0.146 0.000 2.440 73 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 73 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 73 G C 1.430 176.403 174.900 0.122 0.000 1.154 73 G CA 0.912 45.865 45.100 -0.245 0.000 0.767 73 G HN 0.331 nan 8.290 nan 0.000 0.552 74 E N 0.660 120.910 120.200 0.083 0.000 2.085 74 E HA -0.052 4.298 4.350 0.000 0.000 0.194 74 E C 3.079 179.760 176.600 0.136 0.000 0.994 74 E CA 1.166 57.638 56.400 0.120 0.000 0.801 74 E CB -0.746 28.997 29.700 0.072 0.000 0.743 74 E HN 0.604 nan 8.360 nan 0.000 0.453 75 A N 0.781 123.667 122.820 0.109 0.000 1.902 75 A HA -0.174 4.146 4.320 0.000 0.000 0.217 75 A C 2.416 180.100 177.584 0.167 0.000 1.181 75 A CA 1.972 54.075 52.037 0.111 0.000 0.623 75 A CB -0.557 18.495 19.000 0.086 0.000 0.818 75 A HN 0.373 nan 8.150 nan 0.000 0.443 76 S N -1.117 114.729 115.700 0.244 0.000 2.371 76 S HA -0.014 4.456 4.470 0.000 0.000 0.224 76 S C 2.574 177.389 174.600 0.358 0.000 1.029 76 S CA 1.451 59.872 58.200 0.368 0.000 0.978 76 S CB -0.581 62.921 63.200 0.503 0.000 0.833 76 S HN 0.861 nan 8.310 nan 0.000 0.466 77 Q N 1.296 121.340 119.800 0.407 0.000 2.096 77 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 77 Q C 2.235 178.278 176.000 0.071 0.000 0.982 77 Q CA 2.254 58.131 55.803 0.123 0.000 0.850 77 Q CB -1.975 26.858 28.738 0.158 0.000 0.901 77 Q HN 0.620 nan 8.270 nan 0.000 0.422 78 T N -0.317 114.306 114.554 0.114 0.000 2.777 78 T HA -0.016 4.334 4.350 0.000 0.000 0.266 78 T C 1.567 176.311 174.700 0.075 0.000 1.040 78 T CA 0.992 63.131 62.100 0.064 0.000 1.141 78 T CB -0.423 68.477 68.868 0.052 0.000 0.868 78 T HN 0.556 nan 8.240 nan 0.000 0.444 79 F N 1.817 121.733 119.950 -0.056 0.000 2.161 79 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 79 F C 2.447 178.220 175.800 -0.045 0.000 1.089 79 F CA 0.917 58.866 58.000 -0.086 0.000 1.282 79 F CB -0.199 38.772 39.000 -0.048 0.000 1.010 79 F HN 0.154 nan 8.300 nan 0.000 0.485 80 A N 0.056 122.877 122.820 0.002 0.000 1.933 80 A HA -0.192 4.128 4.320 0.000 0.000 0.218 80 A C 2.188 179.696 177.584 -0.126 0.000 1.175 80 A CA 1.969 53.948 52.037 -0.097 0.000 0.628 80 A CB -0.789 18.164 19.000 -0.079 0.000 0.814 80 A HN 0.314 nan 8.150 nan 0.000 0.444 81 K N -0.907 119.437 120.400 -0.094 0.000 2.057 81 K HA -0.033 4.287 4.320 0.000 0.000 0.206 81 K C 2.101 178.630 176.600 -0.119 0.000 1.050 81 K CA 1.205 57.439 56.287 -0.089 0.000 0.935 81 K CB -1.153 31.311 32.500 -0.060 0.000 0.715 81 K HN 0.429 nan 8.250 nan 0.000 0.439 82 V N 1.501 121.325 119.914 -0.150 0.000 2.261 82 V HA -0.227 3.893 4.120 0.000 0.000 0.246 82 V C 2.306 178.252 176.094 -0.247 0.000 1.047 82 V CA 1.960 64.146 62.300 -0.190 0.000 1.015 82 V CB -0.631 31.073 31.823 -0.199 0.000 0.642 82 V HN 0.289 nan 8.190 nan 0.000 0.446 83 L N -0.135 120.898 121.223 -0.316 0.000 2.012 83 L HA -0.261 4.079 4.340 0.000 0.000 0.210 83 L C 2.624 179.463 176.870 -0.052 0.000 1.073 83 L CA 2.314 57.047 54.840 -0.179 0.000 0.748 83 L CB -0.652 41.252 42.059 -0.259 0.000 0.891 83 L HN 0.445 nan 8.230 nan 0.000 0.431 84 E N -0.013 120.134 120.200 -0.088 0.000 2.051 84 E HA -0.239 4.111 4.350 0.000 0.000 0.192 84 E C 2.043 178.605 176.600 -0.064 0.000 0.991 84 E CA 2.070 58.437 56.400 -0.055 0.000 0.799 84 E CB 0.043 29.705 29.700 -0.065 0.000 0.748 84 E HN 0.569 nan 8.360 nan 0.000 0.449 85 T N -2.750 111.744 114.554 -0.100 0.000 3.023 85 T HA 0.011 4.361 4.350 0.000 0.000 0.266 85 T C 1.885 176.490 174.700 -0.159 0.000 1.093 85 T CA 1.183 63.220 62.100 -0.105 0.000 1.129 85 T CB -0.158 68.653 68.868 -0.094 0.000 0.899 85 T HN -0.003 nan 8.240 nan 0.000 0.491 86 T N 0.739 115.135 114.554 -0.264 0.000 2.851 86 T HA 0.091 4.441 4.350 0.000 0.000 0.262 86 T C 0.800 175.182 174.700 -0.530 0.000 1.043 86 T CA 0.890 62.708 62.100 -0.470 0.000 1.140 86 T CB -0.279 68.105 68.868 -0.807 0.000 0.872 86 T HN 0.534 nan 8.240 nan 0.000 0.446 87 Y N 0.597 120.854 120.300 -0.072 0.000 2.467 87 Y HA 0.366 4.916 4.550 -0.000 0.000 0.250 87 Y C 1.090 176.961 175.900 -0.049 0.000 1.155 87 Y CA -1.013 57.053 58.100 -0.057 0.000 1.249 87 Y CB -0.171 38.249 38.460 -0.067 0.000 1.146 87 Y HN 0.096 nan 8.280 nan 0.000 0.524 88 N N 0.774 119.501 118.700 0.044 0.000 2.740 88 N HA -0.176 4.564 4.740 0.000 0.000 0.248 88 N C -1.033 174.496 175.510 0.030 0.000 1.062 88 N CA 0.856 53.918 53.050 0.019 0.000 0.704 88 N CB -1.127 37.368 38.487 0.012 0.000 0.968 88 N HN 0.222 nan 8.380 nan 0.000 0.547 89 V N -1.495 118.442 119.914 0.038 0.000 2.709 89 V HA 0.849 4.969 4.120 0.000 0.000 0.308 89 V C -2.413 173.673 176.094 -0.013 0.000 1.062 89 V CA -1.858 60.449 62.300 0.011 0.000 0.901 89 V CB 2.275 34.099 31.823 0.002 0.000 1.003 89 V HN 0.064 nan 8.190 nan 0.000 0.425 90 P HA 0.172 nan 4.420 nan 0.000 0.265 90 P C -0.577 176.683 177.300 -0.066 0.000 1.193 90 P CA 0.243 63.320 63.100 -0.039 0.000 0.765 90 P CB 1.023 32.707 31.700 -0.027 0.000 0.823 91 V N 4.881 124.751 119.914 -0.074 0.000 2.357 91 V HA 0.159 4.279 4.120 0.000 0.000 0.284 91 V C 0.401 176.437 176.094 -0.096 0.000 1.018 91 V CA -0.764 61.478 62.300 -0.096 0.000 0.841 91 V CB 1.854 33.620 31.823 -0.095 0.000 0.991 91 V HN 0.255 nan 8.190 nan 0.000 0.437 92 V N 6.632 126.468 119.914 -0.131 0.000 2.498 92 V HA 0.346 4.466 4.120 0.000 0.000 0.279 92 V C 0.107 176.198 176.094 -0.004 0.000 1.048 92 V CA -0.431 61.818 62.300 -0.084 0.000 0.967 92 V CB 1.378 33.069 31.823 -0.220 0.000 0.988 92 V HN 0.629 nan 8.190 nan 0.000 0.473 93 L N 5.244 126.473 121.223 0.011 0.000 2.261 93 L HA 0.326 4.666 4.340 0.000 0.000 0.289 93 L C -0.212 176.792 176.870 0.224 0.000 1.059 93 L CA 0.101 54.944 54.840 0.005 0.000 0.816 93 L CB 0.558 42.394 42.059 -0.372 0.000 1.191 93 L HN 0.689 nan 8.230 nan 0.000 0.431 94 W N 5.762 127.120 121.300 0.097 0.000 2.291 94 W HA 0.168 4.829 4.660 0.001 0.000 0.312 94 W C -0.227 176.406 176.519 0.191 0.000 1.061 94 W CA -0.602 56.822 57.345 0.133 0.000 1.296 94 W CB 1.454 30.978 29.460 0.107 0.000 1.223 94 W HN 0.692 nan 8.180 nan 0.000 0.421 95 D N 2.373 122.645 120.400 -0.212 0.000 2.440 95 D HA -0.000 4.640 4.640 0.000 0.000 0.216 95 D C 0.050 176.153 176.300 -0.330 0.000 1.150 95 D CA 0.027 53.945 54.000 -0.136 0.000 0.832 95 D CB 0.036 40.858 40.800 0.037 0.000 0.992 95 D HN 0.296 nan 8.370 nan 0.000 0.502 96 E N 1.110 120.867 120.200 -0.739 0.000 2.373 96 E HA 0.166 4.516 4.350 0.000 0.000 0.267 96 E C 0.205 176.712 176.600 -0.155 0.000 1.032 96 E CA -0.290 55.812 56.400 -0.497 0.000 0.889 96 E CB 1.367 30.617 29.700 -0.750 0.000 0.984 96 E HN 0.143 nan 8.360 nan 0.000 0.425 97 R N 1.547 122.012 120.500 -0.058 0.000 2.679 97 R HA 0.116 4.456 4.340 0.000 0.000 0.268 97 R C 0.337 176.692 176.300 0.092 0.000 1.044 97 R CA 0.064 56.173 56.100 0.015 0.000 1.105 97 R CB 0.369 30.675 30.300 0.010 0.000 0.989 97 R HN 0.337 nan 8.270 nan 0.000 0.447 98 L N 0.294 121.578 121.223 0.102 0.000 2.544 98 L HA 0.288 4.628 4.340 0.000 0.000 0.256 98 L C 1.418 178.340 176.870 0.087 0.000 1.097 98 L CA -0.634 54.284 54.840 0.130 0.000 0.812 98 L CB 0.935 43.067 42.059 0.121 0.000 1.440 98 L HN 0.719 nan 8.230 nan 0.000 0.496 99 T N -3.615 110.986 114.554 0.079 0.000 3.393 99 T HA 0.092 4.442 4.350 0.000 0.000 0.248 99 T C 0.671 175.397 174.700 0.043 0.000 0.992 99 T CA -0.462 61.672 62.100 0.056 0.000 0.929 99 T CB -0.869 68.031 68.868 0.053 0.000 1.065 99 T HN 0.504 nan 8.240 nan 0.000 0.597 103 A N 0.669 123.501 122.820 0.020 0.000 1.865 103 A HA -0.113 4.207 4.320 0.000 0.000 0.217 103 A C 1.809 179.402 177.584 0.014 0.000 1.191 103 A CA 2.548 54.596 52.037 0.018 0.000 0.623 103 A CB -0.645 18.368 19.000 0.021 0.000 0.826 103 A HN 0.749 nan 8.150 nan 0.000 0.444 104 E N 0.559 120.767 120.200 0.014 0.000 2.086 104 E HA -0.180 4.170 4.350 0.000 0.000 0.200 104 E C 1.017 177.622 176.600 0.009 0.000 1.012 104 E CA 1.575 57.981 56.400 0.011 0.000 0.812 104 E CB -0.284 29.422 29.700 0.010 0.000 0.743 104 E HN 0.624 nan 8.360 nan 0.000 0.453 108 I N 1.472 122.046 120.570 0.006 0.000 2.286 108 I HA -0.238 3.932 4.170 0.000 0.000 0.248 108 I C 2.592 178.712 176.117 0.005 0.000 1.115 108 I CA 1.645 62.947 61.300 0.005 0.000 1.392 108 I CB -0.123 37.880 38.000 0.005 0.000 1.065 108 I HN 0.360 nan 8.210 nan 0.000 0.418 109 A N 0.470 123.292 122.820 0.005 0.000 2.015 109 A HA 0.019 4.339 4.320 0.000 0.000 0.219 109 A C 2.232 179.819 177.584 0.004 0.000 1.163 109 A CA 1.439 53.479 52.037 0.004 0.000 0.646 109 A CB -0.477 18.526 19.000 0.005 0.000 0.806 109 A HN 0.408 nan 8.150 nan 0.000 0.448 110 A N -0.943 121.880 122.820 0.005 0.000 2.302 110 A HA 0.311 4.631 4.320 0.000 0.000 0.219 110 A C 0.362 177.948 177.584 0.004 0.000 1.243 110 A CA 0.622 52.662 52.037 0.005 0.000 0.856 110 A CB -0.271 18.732 19.000 0.005 0.000 0.893 110 A HN 0.423 nan 8.150 nan 0.000 0.491 111 D N -1.078 119.324 120.400 0.004 0.000 3.012 111 D HA -0.132 4.508 4.640 0.000 0.000 0.222 111 D C -0.104 176.198 176.300 0.003 0.000 1.167 111 D CA 0.991 54.993 54.000 0.003 0.000 0.854 111 D CB -1.994 38.807 40.800 0.003 0.000 1.107 111 D HN 0.276 nan 8.370 nan 0.000 0.421 112 V N 1.334 121.251 119.914 0.004 0.000 2.637 112 V HA 0.138 4.258 4.120 0.000 0.000 0.296 112 V C 1.424 177.520 176.094 0.004 0.000 1.046 112 V CA 0.075 62.377 62.300 0.004 0.000 1.066 112 V CB 1.527 33.353 31.823 0.005 0.000 0.968 112 V HN 0.374 nan 8.190 nan 0.000 0.483 113 S N 5.199 120.901 115.700 0.003 0.000 2.580 113 S HA 0.169 4.639 4.470 0.000 0.000 0.266 113 S C 1.122 175.724 174.600 0.003 0.000 1.354 113 S CA -0.180 58.022 58.200 0.003 0.000 1.008 113 S CB 0.556 63.757 63.200 0.002 0.000 0.898 113 S HN 0.649 nan 8.310 nan 0.000 0.555 114 R N 0.559 121.060 120.500 0.002 0.000 2.091 114 R HA -0.149 4.191 4.340 0.000 0.000 0.238 114 R C 2.946 179.247 176.300 0.002 0.000 1.136 114 R CA 2.124 58.225 56.100 0.002 0.000 0.959 114 R CB -0.659 29.642 30.300 0.001 0.000 0.856 114 R HN 0.930 nan 8.270 nan 0.000 0.437 115 Q N 0.257 120.058 119.800 0.002 0.000 2.079 115 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 115 Q C 1.920 177.921 176.000 0.002 0.000 0.974 115 Q CA 1.555 57.358 55.803 0.001 0.000 0.840 115 Q CB -0.488 28.250 28.738 0.001 0.000 0.898 115 Q HN 0.273 nan 8.270 nan 0.000 0.430 116 K N 1.006 121.407 120.400 0.003 0.000 2.103 116 K HA 0.027 4.347 4.320 0.000 0.000 0.204 116 K C 2.325 178.928 176.600 0.005 0.000 1.052 116 K CA 1.375 57.664 56.287 0.003 0.000 0.945 116 K CB -0.212 32.290 32.500 0.004 0.000 0.722 116 K HN 0.416 nan 8.250 nan 0.000 0.443 117 R N 0.281 120.784 120.500 0.005 0.000 2.083 117 R HA -0.144 4.196 4.340 0.000 0.000 0.237 117 R C 2.149 178.452 176.300 0.006 0.000 1.137 117 R CA 1.598 57.702 56.100 0.006 0.000 0.951 117 R CB -0.398 29.905 30.300 0.006 0.000 0.851 117 R HN 0.034 nan 8.270 nan 0.000 0.434 118 K N 1.738 122.141 120.400 0.005 0.000 2.044 118 K HA -0.186 4.134 4.320 0.000 0.000 0.210 118 K C 1.705 178.308 176.600 0.005 0.000 1.049 118 K CA 1.822 58.112 56.287 0.004 0.000 0.927 118 K CB -0.131 32.371 32.500 0.002 0.000 0.713 118 K HN 0.100 nan 8.250 nan 0.000 0.443 119 K N -0.433 119.969 120.400 0.004 0.000 2.026 119 K HA -0.076 4.244 4.320 0.000 0.000 0.208 119 K C 2.074 178.678 176.600 0.006 0.000 1.048 119 K CA 1.513 57.803 56.287 0.004 0.000 0.929 119 K CB -0.307 32.195 32.500 0.003 0.000 0.713 119 K HN -0.060 nan 8.250 nan 0.000 0.439 120 V N 1.872 121.790 119.914 0.007 0.000 2.295 120 V HA -0.245 3.875 4.120 0.000 0.000 0.246 120 V C 2.203 178.304 176.094 0.011 0.000 1.049 120 V CA 1.685 63.991 62.300 0.009 0.000 1.024 120 V CB -0.401 31.428 31.823 0.009 0.000 0.648 120 V HN 0.274 nan 8.190 nan 0.000 0.447 121 I N -0.084 120.493 120.570 0.012 0.000 2.315 121 I HA -0.204 3.966 4.170 0.000 0.000 0.248 121 I C 2.235 178.362 176.117 0.017 0.000 1.117 121 I CA 1.409 62.718 61.300 0.016 0.000 1.404 121 I CB -0.419 37.590 38.000 0.015 0.000 1.071 121 I HN 0.313 nan 8.210 nan 0.000 0.419 122 D N 0.854 121.262 120.400 0.013 0.000 2.097 122 D HA -0.091 4.549 4.640 0.000 0.000 0.195 122 D C 1.317 177.625 176.300 0.013 0.000 0.989 122 D CA 1.030 55.037 54.000 0.012 0.000 0.827 122 D CB -0.142 40.662 40.800 0.007 0.000 0.966 122 D HN 0.077 nan 8.370 nan 0.000 0.456 126 A N 0.648 123.490 122.820 0.035 0.000 1.917 126 A HA 0.258 4.578 4.320 0.000 0.000 0.219 126 A C 1.415 179.005 177.584 0.010 0.000 1.182 126 A CA 1.907 53.959 52.037 0.026 0.000 0.633 126 A CB -1.177 17.832 19.000 0.015 0.000 0.819 126 A HN 0.946 nan 8.150 nan 0.000 0.448 130 L N 1.856 123.007 121.223 -0.120 0.000 2.046 130 L HA -0.152 4.188 4.340 0.000 0.000 0.208 130 L C 2.316 179.115 176.870 -0.117 0.000 1.077 130 L CA 2.443 57.203 54.840 -0.133 0.000 0.747 130 L CB -0.669 41.343 42.059 -0.079 0.000 0.896 130 L HN 0.345 nan 8.230 nan 0.000 0.432 131 Q N -0.417 119.341 119.800 -0.071 0.000 2.124 131 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 131 Q C 2.117 178.074 176.000 -0.072 0.000 0.977 131 Q CA 1.845 57.622 55.803 -0.042 0.000 0.850 131 Q CB -0.844 27.895 28.738 0.001 0.000 0.901 131 Q HN 0.539 nan 8.270 nan 0.000 0.429 132 G N -0.610 108.136 108.800 -0.089 0.000 2.459 132 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 132 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 132 G C 1.327 176.035 174.900 -0.320 0.000 1.183 132 G CA 1.027 46.127 45.100 -0.001 0.000 0.776 132 G HN 0.526 nan 8.290 nan 0.000 0.552 133 Y N 1.181 120.880 120.300 -1.002 0.000 2.114 133 Y HA -0.067 4.483 4.550 -0.000 0.000 0.284 133 Y C 2.749 178.423 175.900 -0.377 0.000 1.143 133 Y CA 1.547 59.043 58.100 -1.007 0.000 1.135 133 Y CB -0.282 37.611 38.460 -0.946 0.000 0.980 133 Y HN 0.095 nan 8.280 nan 0.000 0.499 134 L N 0.060 121.134 121.223 -0.249 0.000 2.051 134 L HA -0.304 4.036 4.340 0.000 0.000 0.214 134 L C 1.772 178.534 176.870 -0.181 0.000 1.076 134 L CA 1.698 56.429 54.840 -0.182 0.000 0.758 134 L CB -0.730 41.319 42.059 -0.015 0.000 0.890 134 L HN 0.287 nan 8.230 nan 0.000 0.433 135 D N -0.811 119.510 120.400 -0.131 0.000 2.350 135 D HA -0.096 4.544 4.640 0.000 0.000 0.216 135 D C 2.287 178.539 176.300 -0.079 0.000 0.968 135 D CA 0.740 54.698 54.000 -0.070 0.000 0.894 135 D CB 0.143 40.934 40.800 -0.015 0.000 0.909 135 D HN 0.158 nan 8.370 nan 0.000 0.520 136 S N -0.077 115.529 115.700 -0.155 0.000 2.446 136 S HA 0.019 4.489 4.470 0.000 0.000 0.225 136 S C 0.899 175.407 174.600 -0.154 0.000 1.016 136 S CA -0.189 57.952 58.200 -0.098 0.000 0.943 136 S CB 0.326 63.505 63.200 -0.035 0.000 0.786 136 S HN 0.060 nan 8.310 nan 0.000 0.508 137 L N 0.000 121.064 121.223 -0.265 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 54.726 54.840 -0.190 0.000 0.813 137 L CB 0.000 41.924 42.059 -0.226 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502