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 2e6m_1_A DATA FIRST_RESID 37 DATA SEQUENCE NLPFLEFPGS IVYSYEASDC SFLSEDISMR LSDGDVVGFD MEWPPXXXPG DATA SEQUENCE KRSRVAVIQL CVSESKCYLF HISSMSVFPQ GLKMLLENKS IKKAGVGIEG DATA SEQUENCE DQWKLLRDFD VKLESFVELT DVANEKLKCA ETWSLNGLVK HVLGKQLLKD DATA SEQUENCE KSIRCSNWSN FPLTEDQKLY AATDAYAGLI IYQKLGNLG 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 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.475 175.510 -0.058 0.000 1.280 37 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 37 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 38 L N 2.242 123.396 121.223 -0.116 0.000 2.312 38 L HA 0.537 4.879 4.340 0.003 0.000 0.281 38 L C -1.859 174.895 176.870 -0.194 0.000 1.070 38 L CA -1.567 53.192 54.840 -0.135 0.000 0.805 38 L CB 1.021 42.990 42.059 -0.150 0.000 1.174 38 L HN 0.108 nan 8.230 nan 0.000 0.434 39 P HA 0.017 nan 4.420 nan 0.000 0.268 39 P C -0.925 176.314 177.300 -0.101 0.000 1.208 39 P CA 0.031 63.105 63.100 -0.044 0.000 0.777 39 P CB 0.345 32.048 31.700 0.006 0.000 0.875 40 F N 1.557 121.525 119.950 0.031 0.000 2.410 40 F HA 0.262 4.791 4.527 0.003 0.000 0.348 40 F C 0.640 176.470 175.800 0.051 0.000 1.106 40 F CA -0.382 57.642 58.000 0.040 0.000 1.163 40 F CB 0.556 39.578 39.000 0.038 0.000 1.129 40 F HN 0.131 nan 8.300 nan 0.000 0.516 41 L N 4.597 125.968 121.223 0.246 0.000 2.367 41 L HA 0.321 4.663 4.340 0.003 0.000 0.275 41 L C -0.642 176.374 176.870 0.242 0.000 1.129 41 L CA 0.264 55.233 54.840 0.215 0.000 0.839 41 L CB 0.298 42.456 42.059 0.165 0.000 1.133 41 L HN 0.616 nan 8.230 nan 0.000 0.453 42 E N 4.331 124.665 120.200 0.223 0.000 2.308 42 E HA 0.179 4.531 4.350 0.003 0.000 0.275 42 E C -1.556 175.048 176.600 0.006 0.000 0.890 42 E CA -0.792 55.686 56.400 0.131 0.000 0.754 42 E CB 1.887 31.623 29.700 0.060 0.000 1.207 42 E HN 0.454 nan 8.360 nan 0.000 0.426 43 F N 6.024 125.817 119.950 -0.261 0.000 2.571 43 F HA 0.145 4.674 4.527 0.003 0.000 0.384 43 F C -1.509 174.025 175.800 -0.442 0.000 1.058 43 F CA -1.573 56.007 58.000 -0.701 0.000 1.200 43 F CB 0.811 39.534 39.000 -0.461 0.000 1.077 43 F HN 0.329 nan 8.300 nan 0.000 0.558 44 P HA 0.184 nan 4.420 nan 0.000 0.257 44 P C 0.572 177.316 177.300 -0.927 0.000 1.241 44 P CA 0.370 63.020 63.100 -0.751 0.000 0.816 44 P CB 0.374 31.814 31.700 -0.434 0.000 1.150 45 G N 0.458 108.199 108.800 -1.765 0.000 2.509 45 G HA2 0.297 4.258 3.960 0.003 0.000 0.269 45 G HA3 0.297 4.258 3.960 0.003 0.000 0.269 45 G C -0.599 173.958 174.900 -0.571 0.000 1.416 45 G CA -0.270 44.200 45.100 -1.050 0.000 1.052 45 G HN 0.024 nan 8.290 nan 0.000 0.542 46 S N -0.457 115.178 115.700 -0.108 0.000 2.513 46 S HA 0.382 4.854 4.470 0.003 0.000 0.276 46 S C -0.057 174.662 174.600 0.199 0.000 1.254 46 S CA -0.174 58.044 58.200 0.029 0.000 1.053 46 S CB 0.908 64.098 63.200 -0.017 0.000 0.958 46 S HN 0.334 nan 8.310 nan 0.000 0.491 47 I N 3.273 123.931 120.570 0.147 0.000 2.315 47 I HA 0.248 4.420 4.170 0.003 0.000 0.291 47 I C -0.553 175.556 176.117 -0.014 0.000 1.006 47 I CA -0.608 60.730 61.300 0.063 0.000 1.265 47 I CB 1.128 39.167 38.000 0.065 0.000 1.387 47 I HN 0.250 nan 8.210 nan 0.000 0.475 48 V N 7.356 127.194 119.914 -0.127 0.000 2.383 48 V HA 0.161 4.283 4.120 0.003 0.000 0.275 48 V C -0.612 175.540 176.094 0.097 0.000 1.036 48 V CA -0.595 61.666 62.300 -0.064 0.000 0.889 48 V CB 0.916 32.575 31.823 -0.274 0.000 0.985 48 V HN 0.427 nan 8.190 nan 0.000 0.459 49 Y N 4.293 124.628 120.300 0.058 0.000 2.331 49 Y HA 0.620 5.172 4.550 0.003 0.000 0.338 49 Y C 0.164 176.210 175.900 0.243 0.000 0.976 49 Y CA -0.647 57.541 58.100 0.148 0.000 1.137 49 Y CB 1.707 40.273 38.460 0.177 0.000 1.172 49 Y HN 0.583 nan 8.280 nan 0.000 0.478 50 S N 6.354 122.087 115.700 0.055 0.000 2.605 50 S HA 0.409 4.881 4.470 0.003 0.000 0.308 50 S C -0.793 173.770 174.600 -0.061 0.000 1.113 50 S CA -0.484 57.711 58.200 -0.008 0.000 1.049 50 S CB 0.090 63.469 63.200 0.299 0.000 1.001 50 S HN 0.679 nan 8.310 nan 0.000 0.480 51 Y N 1.577 121.767 120.300 -0.184 0.000 2.675 51 Y HA 0.593 5.145 4.550 0.003 0.000 0.248 51 Y C -0.165 175.639 175.900 -0.159 0.000 1.161 51 Y CA -0.706 57.301 58.100 -0.154 0.000 1.203 51 Y CB 0.001 38.350 38.460 -0.185 0.000 1.262 51 Y HN 0.460 nan 8.280 nan 0.000 0.544 52 E N 0.672 120.678 120.200 -0.324 0.000 2.222 52 E HA 0.585 4.937 4.350 0.003 0.000 0.267 52 E C 0.226 176.708 176.600 -0.196 0.000 0.884 52 E CA -0.329 55.923 56.400 -0.247 0.000 0.764 52 E CB 2.257 31.767 29.700 -0.315 0.000 1.169 52 E HN 0.261 nan 8.360 nan 0.000 0.413 53 A N 2.458 125.176 122.820 -0.170 0.000 1.892 53 A HA -0.246 4.076 4.320 0.003 0.000 0.218 53 A C 2.161 179.650 177.584 -0.159 0.000 1.188 53 A CA 2.485 54.410 52.037 -0.187 0.000 0.631 53 A CB -0.731 18.176 19.000 -0.154 0.000 0.822 53 A HN 0.656 nan 8.150 nan 0.000 0.447 54 S N 0.192 115.821 115.700 -0.119 0.000 2.356 54 S HA -0.245 4.226 4.470 0.003 0.000 0.223 54 S C 1.724 176.294 174.600 -0.051 0.000 1.032 54 S CA 1.709 59.861 58.200 -0.080 0.000 1.005 54 S CB -0.760 62.394 63.200 -0.076 0.000 0.867 54 S HN 0.603 nan 8.310 nan 0.000 0.449 55 D N 0.963 121.317 120.400 -0.077 0.000 2.104 55 D HA -0.158 4.484 4.640 0.003 0.000 0.194 55 D C 2.219 178.533 176.300 0.022 0.000 0.994 55 D CA 1.582 55.574 54.000 -0.013 0.000 0.830 55 D CB -0.844 39.902 40.800 -0.091 0.000 0.959 55 D HN 0.489 nan 8.370 nan 0.000 0.452 56 C N -0.269 118.963 119.300 -0.113 0.000 2.413 56 C HA -0.113 4.349 4.460 0.003 0.000 0.276 56 C C 2.888 177.669 174.990 -0.350 0.000 1.248 56 C CA 1.627 60.461 59.018 -0.305 0.000 1.742 56 C CB -1.434 26.011 27.740 -0.491 0.000 2.017 56 C HN 0.335 nan 8.230 nan 0.000 0.481 57 S N -0.084 115.483 115.700 -0.222 0.000 2.382 57 S HA -0.129 4.343 4.470 0.003 0.000 0.228 57 S C 1.446 176.000 174.600 -0.077 0.000 1.027 57 S CA 1.647 59.748 58.200 -0.164 0.000 0.991 57 S CB -0.618 62.523 63.200 -0.098 0.000 0.823 57 S HN 0.757 nan 8.310 nan 0.000 0.469 58 F N 2.381 122.261 119.950 -0.117 0.000 2.102 58 F HA -0.026 4.503 4.527 0.003 0.000 0.298 58 F C 1.735 177.508 175.800 -0.046 0.000 1.105 58 F CA 1.210 59.171 58.000 -0.065 0.000 1.239 58 F CB -0.431 38.544 39.000 -0.042 0.000 0.991 58 F HN 0.086 nan 8.300 nan 0.000 0.474 59 L N -0.691 120.464 121.223 -0.113 0.000 2.056 59 L HA -0.204 4.138 4.340 0.003 0.000 0.207 59 L C 2.543 179.259 176.870 -0.256 0.000 1.078 59 L CA 1.384 56.142 54.840 -0.137 0.000 0.749 59 L CB -0.999 41.187 42.059 0.211 0.000 0.901 59 L HN 0.073 nan 8.230 nan 0.000 0.433 60 S N -0.388 115.154 115.700 -0.262 0.000 2.382 60 S HA -0.184 4.288 4.470 0.003 0.000 0.228 60 S C 1.846 176.317 174.600 -0.215 0.000 1.027 60 S CA 1.229 59.277 58.200 -0.253 0.000 0.991 60 S CB -0.148 62.872 63.200 -0.300 0.000 0.823 60 S HN 0.438 nan 8.310 nan 0.000 0.469 61 E N 0.873 120.935 120.200 -0.229 0.000 2.106 61 E HA -0.155 4.196 4.350 0.003 0.000 0.192 61 E C 1.863 178.325 176.600 -0.230 0.000 0.984 61 E CA 0.937 57.220 56.400 -0.195 0.000 0.806 61 E CB -0.094 29.504 29.700 -0.171 0.000 0.750 61 E HN 0.460 nan 8.360 nan 0.000 0.458 62 D N 0.855 121.043 120.400 -0.353 0.000 2.117 62 D HA -0.174 4.468 4.640 0.003 0.000 0.197 62 D C 1.926 178.123 176.300 -0.171 0.000 0.987 62 D CA 0.878 54.695 54.000 -0.305 0.000 0.829 62 D CB 0.179 40.735 40.800 -0.407 0.000 0.961 62 D HN 0.063 nan 8.370 nan 0.000 0.460 63 I N 1.096 121.553 120.570 -0.189 0.000 2.179 63 I HA -0.202 3.970 4.170 0.003 0.000 0.242 63 I C 2.633 178.698 176.117 -0.087 0.000 1.088 63 I CA 0.814 62.031 61.300 -0.139 0.000 1.357 63 I CB -1.341 36.529 38.000 -0.217 0.000 1.051 63 I HN -0.015 nan 8.210 nan 0.000 0.409 64 S N 0.338 115.982 115.700 -0.094 0.000 2.400 64 S HA -0.140 4.332 4.470 0.003 0.000 0.232 64 S C 1.978 176.547 174.600 -0.051 0.000 1.025 64 S CA 1.101 59.264 58.200 -0.062 0.000 0.993 64 S CB -0.128 63.035 63.200 -0.062 0.000 0.808 64 S HN 0.334 nan 8.310 nan 0.000 0.478 65 M N 0.881 120.442 119.600 -0.065 0.000 2.175 65 M HA 0.021 4.503 4.480 0.003 0.000 0.264 65 M C 1.850 178.133 176.300 -0.028 0.000 1.063 65 M CA 1.379 56.651 55.300 -0.048 0.000 1.119 65 M CB -0.835 31.728 32.600 -0.063 0.000 1.377 65 M HN 0.229 nan 8.290 nan 0.000 0.415 66 R N -0.452 120.032 120.500 -0.025 0.000 2.299 66 R HA 0.254 4.596 4.340 0.003 0.000 0.197 66 R C 0.373 176.675 176.300 0.002 0.000 0.971 66 R CA 0.167 56.264 56.100 -0.004 0.000 1.030 66 R CB 0.178 30.485 30.300 0.010 0.000 0.932 66 R HN 0.278 nan 8.270 nan 0.000 0.477 67 L N -0.140 121.079 121.223 -0.006 0.000 2.313 67 L HA 0.446 4.788 4.340 0.003 0.000 0.268 67 L C 0.240 177.106 176.870 -0.005 0.000 1.010 67 L CA -0.813 54.025 54.840 -0.002 0.000 0.814 67 L CB 1.903 43.959 42.059 -0.006 0.000 1.304 67 L HN -0.004 nan 8.230 nan 0.000 0.441 68 S N -1.690 114.009 115.700 -0.002 0.000 2.732 68 S HA 0.345 4.817 4.470 0.003 0.000 0.293 68 S C -1.024 173.574 174.600 -0.003 0.000 1.159 68 S CA -0.955 57.243 58.200 -0.003 0.000 0.847 68 S CB 1.662 64.862 63.200 0.001 0.000 1.169 68 S HN 0.623 nan 8.310 nan 0.000 0.501 69 D N -0.203 120.195 120.400 -0.003 0.000 2.533 69 D HA 0.405 5.047 4.640 0.003 0.000 0.236 69 D C 1.495 177.797 176.300 0.003 0.000 1.137 69 D CA 2.315 56.312 54.000 -0.004 0.000 0.867 69 D CB -0.196 40.602 40.800 -0.003 0.000 1.170 69 D HN 1.232 nan 8.370 nan 0.000 0.474 70 G N 3.194 111.995 108.800 0.002 0.000 2.254 70 G HA2 -0.236 3.726 3.960 0.003 0.000 0.225 70 G HA3 -0.236 3.726 3.960 0.003 0.000 0.225 70 G C 0.185 175.094 174.900 0.016 0.000 1.003 70 G CA 0.055 45.165 45.100 0.017 0.000 0.622 70 G HN 0.627 nan 8.290 nan 0.000 0.507 71 D N 0.166 120.565 120.400 -0.001 0.000 2.368 71 D HA 0.503 5.145 4.640 0.003 0.000 0.240 71 D C 0.210 176.468 176.300 -0.071 0.000 1.169 71 D CA 0.519 54.510 54.000 -0.016 0.000 0.906 71 D CB 2.086 42.881 40.800 -0.009 0.000 1.187 71 D HN 0.466 nan 8.370 nan 0.000 0.435 72 V N 0.913 120.751 119.914 -0.126 0.000 2.962 72 V HA 0.611 4.733 4.120 0.003 0.000 0.313 72 V C -0.982 175.015 176.094 -0.162 0.000 1.099 72 V CA -0.577 61.569 62.300 -0.258 0.000 0.971 72 V CB 2.179 33.571 31.823 -0.719 0.000 1.028 72 V HN 0.377 nan 8.190 nan 0.000 0.430 73 V N 2.402 122.241 119.914 -0.124 0.000 2.876 73 V HA 0.966 5.088 4.120 0.003 0.000 0.312 73 V C 0.313 176.404 176.094 -0.005 0.000 1.085 73 V CA -0.166 62.120 62.300 -0.024 0.000 0.945 73 V CB 1.424 33.273 31.823 0.044 0.000 1.017 73 V HN 1.208 nan 8.190 nan 0.000 0.428 74 G N 2.059 110.874 108.800 0.026 0.000 2.442 74 G HA2 0.527 4.489 3.960 0.003 0.000 0.249 74 G HA3 0.527 4.489 3.960 0.003 0.000 0.249 74 G C -1.261 173.714 174.900 0.125 0.000 1.263 74 G CA -0.065 45.062 45.100 0.046 0.000 0.846 74 G HN 1.079 nan 8.290 nan 0.000 0.555 75 F N 1.450 121.383 119.950 -0.029 0.000 2.588 75 F HA 0.654 5.183 4.527 0.003 0.000 0.310 75 F C -1.027 174.763 175.800 -0.016 0.000 1.082 75 F CA -0.990 57.005 58.000 -0.008 0.000 0.929 75 F CB 2.760 41.774 39.000 0.024 0.000 1.254 75 F HN 0.542 nan 8.300 nan 0.000 0.455 76 D N 3.561 123.530 120.400 -0.719 0.000 2.710 76 D HA 0.552 5.194 4.640 0.003 0.000 0.276 76 D C -1.597 174.314 176.300 -0.650 0.000 1.267 76 D CA -0.288 53.436 54.000 -0.460 0.000 0.772 76 D CB 1.912 42.563 40.800 -0.248 0.000 1.299 76 D HN 0.595 nan 8.370 nan 0.000 0.421 77 M N 0.773 120.190 119.600 -0.306 0.000 2.531 77 M HA 0.477 4.959 4.480 0.003 0.000 0.286 77 M C -1.013 175.145 176.300 -0.237 0.000 1.232 77 M CA -0.895 54.312 55.300 -0.156 0.000 0.877 77 M CB 2.707 35.415 32.600 0.180 0.000 1.726 77 M HN 0.132 nan 8.290 nan 0.000 0.463 78 E N 1.285 121.323 120.200 -0.270 0.000 2.336 78 E HA 0.708 5.059 4.350 0.003 0.000 0.267 78 E C -1.759 174.779 176.600 -0.104 0.000 0.906 78 E CA -0.311 55.683 56.400 -0.677 0.000 0.781 78 E CB 2.811 31.607 29.700 -1.507 0.000 1.261 78 E HN 0.713 nan 8.360 nan 0.000 0.436 79 W N -0.023 121.206 121.300 -0.119 0.000 3.419 79 W HA 0.494 5.156 4.660 0.003 0.000 0.298 79 W C -2.997 173.714 176.519 0.319 0.000 1.260 79 W CA -1.912 55.531 57.345 0.162 0.000 1.199 79 W CB -0.205 29.331 29.460 0.127 0.000 1.349 79 W HN 0.163 nan 8.180 nan 0.000 0.557 80 P HA 0.157 nan 4.420 nan 0.000 0.269 80 P C -2.060 175.459 177.300 0.365 0.000 1.209 80 P CA -0.358 62.981 63.100 0.398 0.000 0.776 80 P CB 0.960 32.837 31.700 0.295 0.000 0.876 86 G N -0.184 108.629 108.800 0.021 0.000 2.728 86 G HA2 0.147 4.109 3.960 0.003 0.000 0.203 86 G HA3 0.147 4.109 3.960 0.003 0.000 0.203 86 G C 0.406 175.315 174.900 0.014 0.000 1.073 86 G CA 0.141 45.250 45.100 0.016 0.000 0.778 86 G HN 0.264 nan 8.290 nan 0.000 0.553 87 K N 1.317 121.727 120.400 0.018 0.000 2.118 87 K HA 0.409 4.731 4.320 0.003 0.000 0.267 87 K C 0.304 176.915 176.600 0.018 0.000 0.991 87 K CA -0.749 55.547 56.287 0.015 0.000 0.916 87 K CB 0.809 33.321 32.500 0.020 0.000 1.041 87 K HN 0.280 nan 8.250 nan 0.000 0.455 88 R N 0.902 121.403 120.500 0.002 0.000 2.573 88 R HA 0.275 4.617 4.340 0.003 0.000 0.272 88 R C -0.542 175.759 176.300 0.000 0.000 1.009 88 R CA -0.807 55.290 56.100 -0.005 0.000 1.059 88 R CB 1.363 31.637 30.300 -0.043 0.000 1.112 88 R HN 0.374 nan 8.270 nan 0.000 0.517 89 S N 0.649 116.356 115.700 0.013 0.000 2.475 89 S HA 0.266 4.737 4.470 0.003 0.000 0.281 89 S C -0.235 174.335 174.600 -0.050 0.000 1.198 89 S CA -0.823 57.411 58.200 0.057 0.000 1.063 89 S CB 0.433 63.751 63.200 0.197 0.000 0.972 89 S HN 0.559 nan 8.310 nan 0.000 0.486 90 R N 2.488 122.996 120.500 0.014 0.000 2.549 90 R HA 0.418 4.759 4.340 0.003 0.000 0.267 90 R C -0.385 176.003 176.300 0.147 0.000 1.045 90 R CA -0.889 55.191 56.100 -0.034 0.000 1.115 90 R CB 0.597 30.888 30.300 -0.015 0.000 1.121 90 R HN 0.479 nan 8.270 nan 0.000 0.543 91 V N 1.939 121.961 119.914 0.180 0.000 2.617 91 V HA -0.087 4.035 4.120 0.003 0.000 0.304 91 V C 1.042 177.433 176.094 0.495 0.000 1.040 91 V CA 0.991 63.544 62.300 0.422 0.000 1.149 91 V CB 0.813 32.944 31.823 0.513 0.000 0.914 91 V HN 1.025 nan 8.190 nan 0.000 0.487 92 A N 4.908 128.015 122.820 0.479 0.000 1.993 92 A HA 0.493 4.815 4.320 0.003 0.000 0.207 92 A C 0.533 178.389 177.584 0.453 0.000 1.224 92 A CA 0.352 52.674 52.037 0.475 0.000 0.749 92 A CB 0.499 19.818 19.000 0.530 0.000 0.884 92 A HN 0.602 nan 8.150 nan 0.000 0.467 93 V N 0.455 120.550 119.914 0.302 0.000 2.789 93 V HA 0.499 4.621 4.120 0.003 0.000 0.311 93 V C -1.125 175.020 176.094 0.085 0.000 1.073 93 V CA -0.392 62.013 62.300 0.176 0.000 0.921 93 V CB 1.838 33.673 31.823 0.020 0.000 1.009 93 V HN 0.322 nan 8.190 nan 0.000 0.426 94 I N 3.350 123.974 120.570 0.090 0.000 2.418 94 I HA 0.495 4.666 4.170 0.003 0.000 0.287 94 I C -0.770 175.280 176.117 -0.112 0.000 1.008 94 I CA -0.506 60.788 61.300 -0.011 0.000 1.104 94 I CB 2.154 40.260 38.000 0.177 0.000 1.264 94 I HN 0.625 nan 8.210 nan 0.000 0.438 95 Q N 6.717 126.328 119.800 -0.314 0.000 2.316 95 Q HA 0.702 5.044 4.340 0.003 0.000 0.264 95 Q C -1.260 174.580 176.000 -0.268 0.000 0.987 95 Q CA -0.293 55.328 55.803 -0.304 0.000 0.852 95 Q CB 2.582 31.137 28.738 -0.304 0.000 1.287 95 Q HN 0.513 nan 8.270 nan 0.000 0.448 96 L N 1.538 122.655 121.223 -0.176 0.000 2.372 96 L HA 0.502 4.844 4.340 0.003 0.000 0.274 96 L C -1.121 175.748 176.870 -0.003 0.000 0.988 96 L CA -0.903 53.926 54.840 -0.019 0.000 0.833 96 L CB 1.685 43.785 42.059 0.069 0.000 1.236 96 L HN 0.683 nan 8.230 nan 0.000 0.410 97 C N 4.530 123.823 119.300 -0.011 0.000 2.223 97 C HA 0.352 4.814 4.460 0.003 0.000 0.324 97 C C 1.629 176.666 174.990 0.078 0.000 1.196 97 C CA -0.515 58.490 59.018 -0.021 0.000 1.628 97 C CB 0.129 27.838 27.740 -0.052 0.000 2.229 97 C HN 0.725 nan 8.230 nan 0.000 0.486 98 V N 3.933 123.932 119.914 0.141 0.000 3.052 98 V HA 0.284 4.406 4.120 0.003 0.000 0.254 98 V C 0.746 176.923 176.094 0.138 0.000 1.100 98 V CA 1.327 63.712 62.300 0.141 0.000 1.112 98 V CB -0.922 31.020 31.823 0.197 0.000 0.738 98 V HN 0.935 nan 8.190 nan 0.000 0.469 99 S N -1.571 114.235 115.700 0.177 0.000 2.661 99 S HA 0.359 4.830 4.470 0.003 0.000 0.268 99 S C 0.377 175.167 174.600 0.316 0.000 1.162 99 S CA 0.120 58.439 58.200 0.198 0.000 0.817 99 S CB 1.476 64.766 63.200 0.151 0.000 1.141 99 S HN 0.216 nan 8.310 nan 0.000 0.477 100 E N 0.373 120.747 120.200 0.289 0.000 2.347 100 E HA -0.048 4.303 4.350 0.003 0.000 0.196 100 E C 1.467 178.129 176.600 0.103 0.000 1.008 100 E CA 1.282 57.876 56.400 0.323 0.000 0.852 100 E CB -0.044 29.803 29.700 0.246 0.000 0.783 100 E HN 0.670 nan 8.360 nan 0.000 0.505 101 S N -0.727 115.039 115.700 0.109 0.000 2.535 101 S HA 0.120 4.592 4.470 0.003 0.000 0.214 101 S C 0.440 175.112 174.600 0.121 0.000 0.980 101 S CA -0.407 57.796 58.200 0.004 0.000 0.907 101 S CB 0.358 63.559 63.200 0.002 0.000 0.790 101 S HN 0.019 nan 8.310 nan 0.000 0.510 102 K N 0.120 120.690 120.400 0.283 0.000 2.553 102 K HA 0.572 4.894 4.320 0.003 0.000 0.250 102 K C -2.061 174.552 176.600 0.022 0.000 0.953 102 K CA -0.470 55.919 56.287 0.170 0.000 0.800 102 K CB 1.962 34.449 32.500 -0.021 0.000 1.243 102 K HN 0.206 nan 8.250 nan 0.000 0.435 103 C N 5.191 124.338 119.300 -0.254 0.000 2.547 103 C HA 0.639 5.101 4.460 0.003 0.000 0.313 103 C C -1.510 173.203 174.990 -0.461 0.000 1.191 103 C CA -0.561 58.160 59.018 -0.495 0.000 1.474 103 C CB 0.176 27.215 27.740 -1.169 0.000 2.081 103 C HN 0.851 nan 8.230 nan 0.000 0.476 104 Y N 4.971 125.057 120.300 -0.357 0.000 2.330 104 Y HA 0.644 5.196 4.550 0.003 0.000 0.336 104 Y C 0.230 175.742 175.900 -0.647 0.000 1.036 104 Y CA -0.699 57.090 58.100 -0.518 0.000 1.125 104 Y CB 0.958 38.961 38.460 -0.762 0.000 1.194 104 Y HN 0.449 nan 8.280 nan 0.000 0.469 105 L N 5.019 126.042 121.223 -0.334 0.000 2.318 105 L HA 0.442 4.784 4.340 0.003 0.000 0.277 105 L C -1.200 175.639 176.870 -0.052 0.000 1.008 105 L CA -0.351 54.391 54.840 -0.164 0.000 0.846 105 L CB 0.707 42.810 42.059 0.075 0.000 1.220 105 L HN 0.590 nan 8.230 nan 0.000 0.423 106 F N 1.773 121.799 119.950 0.128 0.000 2.334 106 F HA 0.221 4.750 4.527 0.003 0.000 0.367 106 F C 0.873 176.767 175.800 0.156 0.000 1.115 106 F CA -0.605 57.449 58.000 0.090 0.000 1.116 106 F CB 0.614 39.608 39.000 -0.009 0.000 1.230 106 F HN 0.506 nan 8.300 nan 0.000 0.484 107 H N 5.714 124.961 119.070 0.295 0.000 3.045 107 H HA 0.154 4.711 4.556 0.003 0.000 0.254 107 H C 1.538 176.969 175.328 0.171 0.000 1.747 107 H CA -0.509 55.714 56.048 0.290 0.000 1.444 107 H CB 0.342 30.338 29.762 0.391 0.000 1.778 107 H HN 0.789 nan 8.280 nan 0.000 0.544 108 I N -0.054 120.674 120.570 0.263 0.000 2.454 108 I HA -0.188 3.984 4.170 0.003 0.000 0.254 108 I C 2.130 178.303 176.117 0.093 0.000 1.156 108 I CA 1.081 62.410 61.300 0.048 0.000 1.433 108 I CB -0.267 37.674 38.000 -0.099 0.000 1.082 108 I HN 0.352 nan 8.210 nan 0.000 0.432 109 S N 0.233 116.062 115.700 0.216 0.000 2.474 109 S HA -0.049 4.422 4.470 0.003 0.000 0.235 109 S C 1.807 176.407 174.600 -0.000 0.000 0.997 109 S CA 1.136 59.435 58.200 0.164 0.000 0.949 109 S CB -0.545 62.807 63.200 0.253 0.000 0.766 109 S HN 0.498 nan 8.310 nan 0.000 0.517 110 S N 0.974 116.598 115.700 -0.126 0.000 2.575 110 S HA 0.407 4.879 4.470 0.003 0.000 0.215 110 S C 0.309 174.832 174.600 -0.128 0.000 0.966 110 S CA -0.100 57.971 58.200 -0.215 0.000 0.911 110 S CB -0.228 62.737 63.200 -0.391 0.000 0.780 110 S HN 0.527 nan 8.310 nan 0.000 0.514 111 M N 0.965 120.520 119.600 -0.074 0.000 2.336 111 M HA 0.244 4.726 4.480 0.003 0.000 0.342 111 M C 1.152 177.424 176.300 -0.046 0.000 1.128 111 M CA -0.393 54.858 55.300 -0.082 0.000 1.016 111 M CB 1.711 34.231 32.600 -0.133 0.000 1.665 111 M HN 0.117 nan 8.290 nan 0.000 0.445 112 S N 1.354 117.029 115.700 -0.040 0.000 2.489 112 S HA 0.104 4.576 4.470 0.003 0.000 0.228 112 S C 0.430 175.036 174.600 0.010 0.000 0.995 112 S CA -0.138 58.058 58.200 -0.007 0.000 0.934 112 S CB 0.121 63.313 63.200 -0.012 0.000 0.771 112 S HN 0.601 nan 8.310 nan 0.000 0.522 113 V N 0.849 120.752 119.914 -0.018 0.000 2.841 113 V HA 0.607 4.729 4.120 0.003 0.000 0.310 113 V C -1.345 174.724 176.094 -0.042 0.000 1.090 113 V CA -1.487 60.816 62.300 0.005 0.000 0.930 113 V CB 1.753 33.575 31.823 -0.003 0.000 1.014 113 V HN 0.382 nan 8.190 nan 0.000 0.425 114 F N 8.121 127.987 119.950 -0.141 0.000 2.543 114 F HA 0.482 5.011 4.527 0.004 0.000 0.375 114 F C -1.782 173.916 175.800 -0.171 0.000 1.075 114 F CA -1.345 56.508 58.000 -0.245 0.000 1.225 114 F CB 1.071 39.884 39.000 -0.311 0.000 1.099 114 F HN 0.406 nan 8.300 nan 0.000 0.561 115 P HA -0.072 nan 4.420 nan 0.000 0.260 115 P C 0.344 177.576 177.300 -0.113 0.000 1.207 115 P CA 0.259 63.153 63.100 -0.344 0.000 0.780 115 P CB 0.595 31.966 31.700 -0.549 0.000 0.789 116 Q N 3.646 123.428 119.800 -0.031 0.000 2.112 116 Q HA -0.162 4.180 4.340 0.003 0.000 0.206 116 Q C 2.044 178.039 176.000 -0.009 0.000 0.987 116 Q CA 2.583 58.400 55.803 0.022 0.000 0.858 116 Q CB -0.813 27.928 28.738 0.005 0.000 0.905 116 Q HN 0.598 nan 8.270 nan 0.000 0.420 117 G N 1.209 109.965 108.800 -0.073 0.000 2.422 117 G HA2 -0.218 3.743 3.960 0.003 0.000 0.218 117 G HA3 -0.218 3.743 3.960 0.003 0.000 0.218 117 G C 1.552 176.386 174.900 -0.111 0.000 1.146 117 G CA 0.555 45.598 45.100 -0.095 0.000 0.769 117 G HN 0.384 nan 8.290 nan 0.000 0.547 118 L N 0.026 121.146 121.223 -0.173 0.000 2.056 118 L HA 0.032 4.374 4.340 0.003 0.000 0.207 118 L C 2.850 179.776 176.870 0.094 0.000 1.078 118 L CA 1.646 56.395 54.840 -0.151 0.000 0.749 118 L CB -0.278 41.558 42.059 -0.371 0.000 0.901 118 L HN 0.271 nan 8.230 nan 0.000 0.433 119 K N -0.074 120.452 120.400 0.209 0.000 2.032 119 K HA -0.228 4.093 4.320 0.003 0.000 0.209 119 K C 2.100 178.755 176.600 0.092 0.000 1.048 119 K CA 1.765 58.186 56.287 0.222 0.000 0.927 119 K CB -0.080 32.531 32.500 0.185 0.000 0.712 119 K HN 0.276 nan 8.250 nan 0.000 0.441 120 M N 0.820 120.448 119.600 0.047 0.000 2.117 120 M HA -0.178 4.304 4.480 0.003 0.000 0.262 120 M C 2.358 178.665 176.300 0.013 0.000 1.065 120 M CA 1.342 56.652 55.300 0.017 0.000 1.114 120 M CB -0.326 32.271 32.600 -0.004 0.000 1.361 120 M HN 0.292 nan 8.290 nan 0.000 0.408 121 L N 0.749 121.978 121.223 0.010 0.000 1.994 121 L HA -0.223 4.119 4.340 0.003 0.000 0.208 121 L C 2.284 179.177 176.870 0.039 0.000 1.071 121 L CA 1.453 56.300 54.840 0.011 0.000 0.745 121 L CB -0.218 41.842 42.059 0.001 0.000 0.892 121 L HN 0.307 nan 8.230 nan 0.000 0.431 122 L N -0.420 120.851 121.223 0.080 0.000 2.083 122 L HA -0.217 4.125 4.340 0.003 0.000 0.209 122 L C 2.136 179.029 176.870 0.040 0.000 1.083 122 L CA 1.350 56.241 54.840 0.085 0.000 0.752 122 L CB -0.524 41.631 42.059 0.160 0.000 0.899 122 L HN 0.365 nan 8.230 nan 0.000 0.433 123 E N -0.429 119.792 120.200 0.035 0.000 2.489 123 E HA -0.038 4.314 4.350 0.003 0.000 0.193 123 E C 0.381 176.983 176.600 0.003 0.000 1.057 123 E CA -0.274 56.136 56.400 0.016 0.000 0.866 123 E CB -0.067 29.641 29.700 0.013 0.000 0.916 123 E HN 0.264 nan 8.360 nan 0.000 0.500 124 N N 2.112 120.813 118.700 0.002 0.000 2.399 124 N HA -0.017 4.725 4.740 0.003 0.000 0.259 124 N C 0.399 175.899 175.510 -0.017 0.000 1.160 124 N CA 0.252 53.297 53.050 -0.008 0.000 0.946 124 N CB 0.653 39.135 38.487 -0.009 0.000 1.156 124 N HN 0.009 nan 8.380 nan 0.000 0.489 125 K N 1.333 121.720 120.400 -0.021 0.000 2.362 125 K HA -0.013 4.309 4.320 0.003 0.000 0.200 125 K C 1.393 177.975 176.600 -0.031 0.000 1.046 125 K CA 0.672 56.940 56.287 -0.031 0.000 0.952 125 K CB 0.256 32.737 32.500 -0.032 0.000 0.753 125 K HN 0.385 nan 8.250 nan 0.000 0.466 126 S N 0.787 116.472 115.700 -0.024 0.000 2.428 126 S HA -0.010 4.462 4.470 0.003 0.000 0.230 126 S C 0.571 175.157 174.600 -0.023 0.000 1.014 126 S CA 0.642 58.830 58.200 -0.021 0.000 0.957 126 S CB 0.017 63.208 63.200 -0.016 0.000 0.784 126 S HN 0.093 nan 8.310 nan 0.000 0.499 127 I N 2.084 122.638 120.570 -0.027 0.000 2.339 127 I HA 0.260 4.432 4.170 0.003 0.000 0.290 127 I C 0.013 176.102 176.117 -0.047 0.000 0.994 127 I CA -0.492 60.788 61.300 -0.032 0.000 1.191 127 I CB 1.112 39.099 38.000 -0.022 0.000 1.343 127 I HN -0.169 nan 8.210 nan 0.000 0.458 128 K N 5.141 125.499 120.400 -0.070 0.000 2.154 128 K HA 0.515 4.837 4.320 0.003 0.000 0.264 128 K C -0.544 175.991 176.600 -0.107 0.000 1.008 128 K CA -0.787 55.445 56.287 -0.092 0.000 0.937 128 K CB 0.775 33.205 32.500 -0.117 0.000 1.002 128 K HN 0.263 nan 8.250 nan 0.000 0.469 129 K N 1.185 121.533 120.400 -0.086 0.000 2.483 129 K HA 0.361 4.683 4.320 0.003 0.000 0.256 129 K C -1.186 175.398 176.600 -0.026 0.000 0.961 129 K CA -0.325 55.920 56.287 -0.070 0.000 0.873 129 K CB 2.079 34.451 32.500 -0.214 0.000 1.107 129 K HN 0.627 nan 8.250 nan 0.000 0.432 130 A N 2.102 124.912 122.820 -0.018 0.000 2.276 130 A HA 0.867 5.189 4.320 0.003 0.000 0.316 130 A C 0.054 177.710 177.584 0.120 0.000 1.229 130 A CA -0.092 51.973 52.037 0.047 0.000 0.851 130 A CB 0.801 19.793 19.000 -0.014 0.000 1.165 130 A HN 0.721 nan 8.150 nan 0.000 0.513 131 G N -0.369 108.508 108.800 0.127 0.000 2.663 131 G HA2 0.550 4.512 3.960 0.003 0.000 0.299 131 G HA3 0.550 4.512 3.960 0.003 0.000 0.299 131 G C -1.772 173.172 174.900 0.073 0.000 1.372 131 G CA -0.404 44.772 45.100 0.127 0.000 0.781 131 G HN 0.971 nan 8.290 nan 0.000 0.491 132 V N 0.574 120.519 119.914 0.052 0.000 2.444 132 V HA 0.638 4.760 4.120 0.003 0.000 0.294 132 V C 1.052 177.158 176.094 0.019 0.000 1.022 132 V CA 0.751 63.067 62.300 0.026 0.000 0.850 132 V CB 0.795 32.629 31.823 0.018 0.000 0.992 132 V HN 2.287 nan 8.190 nan 0.000 0.426 133 G N 4.542 113.336 108.800 -0.010 0.000 2.176 133 G HA2 -0.246 3.716 3.960 0.003 0.000 0.252 133 G HA3 -0.246 3.716 3.960 0.003 0.000 0.252 133 G C 0.602 175.453 174.900 -0.081 0.000 1.024 133 G CA 0.410 45.484 45.100 -0.044 0.000 0.755 133 G HN 0.731 nan 8.290 nan 0.000 0.507 134 I N 0.634 121.128 120.570 -0.126 0.000 2.676 134 I HA 0.070 4.242 4.170 0.003 0.000 0.259 134 I C 2.144 177.957 176.117 -0.506 0.000 1.194 134 I CA 1.824 63.006 61.300 -0.197 0.000 1.473 134 I CB -0.157 37.748 38.000 -0.158 0.000 1.096 134 I HN 0.523 nan 8.210 nan 0.000 0.443 135 E N -0.007 119.783 120.200 -0.684 0.000 2.106 135 E HA -0.157 4.195 4.350 0.003 0.000 0.192 135 E C 2.262 178.528 176.600 -0.557 0.000 0.984 135 E CA 1.025 56.942 56.400 -0.805 0.000 0.806 135 E CB -0.405 28.921 29.700 -0.624 0.000 0.750 135 E HN 0.550 nan 8.360 nan 0.000 0.458 136 G N 0.873 109.408 108.800 -0.441 0.000 2.422 136 G HA2 -0.259 3.703 3.960 0.003 0.000 0.218 136 G HA3 -0.259 3.703 3.960 0.003 0.000 0.218 136 G C 1.207 176.060 174.900 -0.078 0.000 1.146 136 G CA 0.954 45.859 45.100 -0.326 0.000 0.769 136 G HN 0.242 nan 8.290 nan 0.000 0.547 137 D N -0.111 120.288 120.400 -0.001 0.000 2.144 137 D HA -0.103 4.539 4.640 0.003 0.000 0.199 137 D C 2.329 178.706 176.300 0.128 0.000 0.984 137 D CA 0.896 54.991 54.000 0.159 0.000 0.834 137 D CB -0.257 40.744 40.800 0.334 0.000 0.955 137 D HN 0.456 nan 8.370 nan 0.000 0.465 138 Q N -0.461 119.358 119.800 0.031 0.000 2.020 138 Q HA -0.173 4.169 4.340 0.003 0.000 0.202 138 Q C 2.049 178.196 176.000 0.245 0.000 0.982 138 Q CA 1.293 57.166 55.803 0.116 0.000 0.838 138 Q CB -0.114 28.689 28.738 0.108 0.000 0.899 138 Q HN 0.241 nan 8.270 nan 0.000 0.423 139 W N 1.222 122.492 121.300 -0.050 0.000 2.318 139 W HA -0.167 4.494 4.660 0.001 0.000 0.313 139 W C 2.394 178.864 176.519 -0.081 0.000 1.221 139 W CA 1.338 58.651 57.345 -0.054 0.000 1.266 139 W CB -0.769 28.657 29.460 -0.055 0.000 1.150 139 W HN 0.238 nan 8.180 nan 0.000 0.496 140 K N 0.076 120.565 120.400 0.148 0.000 2.057 140 K HA -0.163 4.159 4.320 0.003 0.000 0.207 140 K C 2.092 178.660 176.600 -0.054 0.000 1.049 140 K CA 1.468 57.734 56.287 -0.035 0.000 0.931 140 K CB -0.561 31.838 32.500 -0.169 0.000 0.714 140 K HN 0.086 nan 8.250 nan 0.000 0.440 141 L N 0.741 122.000 121.223 0.060 0.000 2.083 141 L HA -0.196 4.146 4.340 0.003 0.000 0.209 141 L C 2.368 179.241 176.870 0.005 0.000 1.083 141 L CA 0.933 55.838 54.840 0.109 0.000 0.752 141 L CB -0.299 41.876 42.059 0.194 0.000 0.899 141 L HN 0.279 nan 8.230 nan 0.000 0.433 142 L N -0.777 120.445 121.223 -0.003 0.000 2.005 142 L HA -0.202 4.140 4.340 0.003 0.000 0.207 142 L C 2.928 179.736 176.870 -0.103 0.000 1.072 142 L CA 1.275 56.087 54.840 -0.047 0.000 0.744 142 L CB -0.381 41.651 42.059 -0.044 0.000 0.895 142 L HN 0.203 nan 8.230 nan 0.000 0.433 143 R N -0.089 120.340 120.500 -0.118 0.000 2.080 143 R HA -0.184 4.158 4.340 0.003 0.000 0.236 143 R C 1.883 178.040 176.300 -0.240 0.000 1.137 143 R CA 1.850 57.856 56.100 -0.156 0.000 0.943 143 R CB -0.544 29.674 30.300 -0.137 0.000 0.846 143 R HN 0.402 nan 8.270 nan 0.000 0.431 144 D N -0.630 119.538 120.400 -0.386 0.000 2.149 144 D HA -0.088 4.554 4.640 0.003 0.000 0.201 144 D C 1.110 176.889 176.300 -0.868 0.000 0.972 144 D CA 1.320 54.871 54.000 -0.749 0.000 0.835 144 D CB 0.081 40.166 40.800 -1.192 0.000 0.966 144 D HN 0.255 nan 8.370 nan 0.000 0.476 145 F N -0.682 119.190 119.950 -0.130 0.000 2.838 145 F HA 0.179 4.708 4.527 0.003 0.000 0.329 145 F C 0.315 175.974 175.800 -0.236 0.000 1.116 145 F CA -0.554 57.319 58.000 -0.213 0.000 1.155 145 F CB 0.719 39.444 39.000 -0.458 0.000 1.106 145 F HN -0.315 nan 8.300 nan 0.000 0.538 146 D N 2.104 122.472 120.400 -0.054 0.000 2.772 146 D HA -0.160 4.482 4.640 0.003 0.000 0.233 146 D C -0.786 175.465 176.300 -0.082 0.000 1.143 146 D CA 0.362 54.325 54.000 -0.062 0.000 0.700 146 D CB -0.724 40.050 40.800 -0.045 0.000 1.076 146 D HN 0.063 nan 8.370 nan 0.000 0.430 147 V N 1.480 121.330 119.914 -0.108 0.000 2.370 147 V HA 0.265 4.387 4.120 0.003 0.000 0.283 147 V C 0.520 176.593 176.094 -0.035 0.000 1.023 147 V CA -0.751 61.470 62.300 -0.132 0.000 0.857 147 V CB 1.766 33.392 31.823 -0.327 0.000 0.985 147 V HN 0.075 nan 8.190 nan 0.000 0.443 148 K N 5.449 125.842 120.400 -0.012 0.000 2.268 148 K HA 0.379 4.701 4.320 0.003 0.000 0.276 148 K C -0.622 176.004 176.600 0.043 0.000 1.080 148 K CA -0.198 56.102 56.287 0.022 0.000 0.910 148 K CB 0.659 33.166 32.500 0.012 0.000 1.163 148 K HN 0.688 nan 8.250 nan 0.000 0.465 149 L N 4.594 125.858 121.223 0.068 0.000 2.500 149 L HA 0.142 4.484 4.340 0.003 0.000 0.272 149 L C -0.365 176.557 176.870 0.087 0.000 1.149 149 L CA 0.318 55.190 54.840 0.054 0.000 0.897 149 L CB 0.287 42.353 42.059 0.011 0.000 1.178 149 L HN 0.666 nan 8.230 nan 0.000 0.473 150 E N 3.187 123.405 120.200 0.032 0.000 2.202 150 E HA 0.249 4.601 4.350 0.003 0.000 0.272 150 E C 0.156 176.731 176.600 -0.042 0.000 0.951 150 E CA -0.453 55.947 56.400 -0.000 0.000 0.813 150 E CB 1.759 31.450 29.700 -0.015 0.000 1.151 150 E HN 0.661 nan 8.360 nan 0.000 0.398 151 S N 0.724 116.351 115.700 -0.122 0.000 3.783 151 S HA -0.221 4.251 4.470 0.003 0.000 0.360 151 S C 0.031 174.553 174.600 -0.130 0.000 1.006 151 S CA 0.681 58.784 58.200 -0.162 0.000 1.115 151 S CB -2.057 61.088 63.200 -0.092 0.000 0.893 151 S HN 0.471 nan 8.310 nan 0.000 0.475 152 F N -0.808 119.094 119.950 -0.079 0.000 2.380 152 F HA 0.758 5.286 4.527 0.002 0.000 0.325 152 F C 0.062 175.838 175.800 -0.041 0.000 1.136 152 F CA -1.460 56.475 58.000 -0.107 0.000 1.171 152 F CB 0.729 39.649 39.000 -0.134 0.000 1.230 152 F HN -0.055 nan 8.300 nan 0.000 0.554 153 V N 2.213 122.321 119.914 0.322 0.000 2.409 153 V HA 0.234 4.355 4.120 0.003 0.000 0.290 153 V C -0.623 175.644 176.094 0.288 0.000 1.017 153 V CA -0.671 61.786 62.300 0.262 0.000 0.841 153 V CB 1.027 32.980 31.823 0.217 0.000 1.003 153 V HN 0.777 nan 8.190 nan 0.000 0.426 154 E N 4.222 124.604 120.200 0.303 0.000 1.932 154 E HA 0.261 4.612 4.350 0.003 0.000 0.275 154 E C 0.785 177.448 176.600 0.104 0.000 1.159 154 E CA 0.033 56.538 56.400 0.176 0.000 0.905 154 E CB 0.569 30.375 29.700 0.176 0.000 1.059 154 E HN 0.615 nan 8.360 nan 0.000 0.400 155 L N 2.771 124.036 121.223 0.070 0.000 2.187 155 L HA -0.209 4.133 4.340 0.003 0.000 0.213 155 L C 2.121 178.942 176.870 -0.081 0.000 1.100 155 L CA 1.738 56.580 54.840 0.004 0.000 0.765 155 L CB -0.762 41.291 42.059 -0.010 0.000 0.904 155 L HN 0.612 nan 8.230 nan 0.000 0.437 156 T N -4.665 109.859 114.554 -0.050 0.000 2.867 156 T HA -0.141 4.211 4.350 0.003 0.000 0.268 156 T C 1.475 176.196 174.700 0.034 0.000 1.057 156 T CA 1.064 63.126 62.100 -0.064 0.000 1.136 156 T CB -0.200 68.743 68.868 0.126 0.000 0.874 156 T HN 0.206 nan 8.240 nan 0.000 0.466 157 D N 1.157 121.591 120.400 0.057 0.000 2.123 157 D HA 0.010 4.652 4.640 0.003 0.000 0.200 157 D C 2.368 178.692 176.300 0.040 0.000 0.976 157 D CA 0.711 54.755 54.000 0.073 0.000 0.831 157 D CB -0.339 40.510 40.800 0.081 0.000 0.974 157 D HN 0.302 nan 8.370 nan 0.000 0.469 158 V N 1.607 121.525 119.914 0.007 0.000 2.343 158 V HA -0.230 3.892 4.120 0.003 0.000 0.247 158 V C 2.545 178.609 176.094 -0.049 0.000 1.051 158 V CA 1.779 64.063 62.300 -0.026 0.000 1.036 158 V CB -0.807 30.985 31.823 -0.052 0.000 0.654 158 V HN 0.159 nan 8.190 nan 0.000 0.451 159 A N 0.262 123.021 122.820 -0.100 0.000 1.877 159 A HA -0.269 4.053 4.320 0.003 0.000 0.216 159 A C 2.082 179.687 177.584 0.035 0.000 1.186 159 A CA 2.271 54.223 52.037 -0.142 0.000 0.620 159 A CB -0.859 17.852 19.000 -0.481 0.000 0.822 159 A HN 0.672 nan 8.150 nan 0.000 0.443 160 N N -0.237 118.543 118.700 0.132 0.000 2.120 160 N HA -0.215 4.527 4.740 0.003 0.000 0.188 160 N C 1.885 177.461 175.510 0.110 0.000 1.024 160 N CA 1.540 54.712 53.050 0.205 0.000 0.852 160 N CB -0.198 38.414 38.487 0.209 0.000 1.003 160 N HN 0.836 nan 8.380 nan 0.000 0.424 161 E N 1.019 121.259 120.200 0.066 0.000 2.072 161 E HA -0.146 4.206 4.350 0.003 0.000 0.190 161 E C 1.646 178.262 176.600 0.028 0.000 0.982 161 E CA 0.926 57.350 56.400 0.040 0.000 0.803 161 E CB 0.022 29.736 29.700 0.024 0.000 0.755 161 E HN 0.037 nan 8.360 nan 0.000 0.453 162 K N 0.593 121.001 120.400 0.012 0.000 1.984 162 K HA -0.030 4.292 4.320 0.003 0.000 0.209 162 K C 1.830 178.446 176.600 0.026 0.000 1.046 162 K CA 1.026 57.312 56.287 -0.001 0.000 0.934 162 K CB -0.332 32.147 32.500 -0.035 0.000 0.717 162 K HN 0.104 nan 8.250 nan 0.000 0.438 163 L N 1.333 122.591 121.223 0.059 0.000 2.622 163 L HA 0.059 4.401 4.340 0.003 0.000 0.233 163 L C -0.202 176.728 176.870 0.100 0.000 1.156 163 L CA 0.828 55.731 54.840 0.105 0.000 0.866 163 L CB -0.870 41.308 42.059 0.198 0.000 0.980 163 L HN 0.204 nan 8.230 nan 0.000 0.448 164 K N -0.500 119.946 120.400 0.077 0.000 3.393 164 K HA -0.193 4.129 4.320 0.003 0.000 0.272 164 K C -0.180 176.461 176.600 0.070 0.000 1.004 164 K CA 0.637 56.961 56.287 0.062 0.000 0.764 164 K CB -2.136 30.391 32.500 0.044 0.000 1.373 164 K HN 0.589 nan 8.250 nan 0.000 0.458 165 C N -3.192 116.164 119.300 0.093 0.000 3.318 165 C HA 0.917 5.379 4.460 0.003 0.000 0.329 165 C C -0.223 174.811 174.990 0.072 0.000 1.449 165 C CA -0.484 58.578 59.018 0.074 0.000 1.397 165 C CB 1.986 29.778 27.740 0.088 0.000 1.810 165 C HN 0.520 nan 8.230 nan 0.000 0.449 166 A N 0.800 123.630 122.820 0.017 0.000 3.317 166 A HA 0.691 5.013 4.320 0.003 0.000 0.307 166 A C -0.658 176.877 177.584 -0.082 0.000 1.003 166 A CA 0.147 52.186 52.037 0.003 0.000 0.882 166 A CB -0.114 18.882 19.000 -0.006 0.000 1.136 166 A HN 0.832 nan 8.150 nan 0.000 0.488 167 E N 0.001 120.111 120.200 -0.150 0.000 2.227 167 E HA 0.642 4.993 4.350 0.003 0.000 0.268 167 E C -0.398 175.963 176.600 -0.398 0.000 0.990 167 E CA -0.071 56.054 56.400 -0.459 0.000 0.856 167 E CB 1.252 30.297 29.700 -1.092 0.000 1.159 167 E HN 0.227 nan 8.360 nan 0.000 0.401 168 T N 2.897 117.218 114.554 -0.387 0.000 2.832 168 T HA 0.290 4.642 4.350 0.003 0.000 0.313 168 T C -0.805 173.766 174.700 -0.214 0.000 1.035 168 T CA -0.367 61.626 62.100 -0.178 0.000 0.950 168 T CB -0.276 68.525 68.868 -0.111 0.000 0.984 168 T HN 0.267 nan 8.240 nan 0.000 0.486 169 W N 2.083 123.373 121.300 -0.017 0.000 2.166 169 W HA 0.571 5.233 4.660 0.003 0.000 0.364 169 W C 0.804 177.319 176.519 -0.006 0.000 1.344 169 W CA -0.662 56.674 57.345 -0.014 0.000 1.471 169 W CB 0.562 30.018 29.460 -0.007 0.000 1.220 169 W HN 0.529 nan 8.180 nan 0.000 0.666 170 S N 0.452 116.347 115.700 0.325 0.000 2.595 170 S HA 0.316 4.788 4.470 0.003 0.000 0.281 170 S C 0.048 174.747 174.600 0.165 0.000 1.117 170 S CA -0.834 57.473 58.200 0.178 0.000 0.873 170 S CB 1.532 64.808 63.200 0.126 0.000 1.108 170 S HN 0.573 nan 8.310 nan 0.000 0.477 171 L N 1.607 122.885 121.223 0.091 0.000 2.042 171 L HA -0.080 4.261 4.340 0.003 0.000 0.210 171 L C 1.927 178.829 176.870 0.052 0.000 1.076 171 L CA 2.400 57.267 54.840 0.045 0.000 0.749 171 L CB -1.485 40.580 42.059 0.010 0.000 0.893 171 L HN 0.978 nan 8.230 nan 0.000 0.432 172 N N 0.139 118.884 118.700 0.075 0.000 2.142 172 N HA -0.116 4.626 4.740 0.003 0.000 0.186 172 N C 1.881 177.454 175.510 0.104 0.000 1.023 172 N CA 1.629 54.725 53.050 0.076 0.000 0.852 172 N CB -0.411 38.126 38.487 0.083 0.000 0.998 172 N HN 0.379 nan 8.380 nan 0.000 0.424 173 G N 0.239 109.138 108.800 0.165 0.000 2.422 173 G HA2 -0.187 3.775 3.960 0.003 0.000 0.218 173 G HA3 -0.187 3.775 3.960 0.003 0.000 0.218 173 G C 1.426 176.532 174.900 0.344 0.000 1.146 173 G CA 0.625 45.881 45.100 0.260 0.000 0.769 173 G HN 0.319 nan 8.290 nan 0.000 0.547 174 L N 0.652 122.006 121.223 0.220 0.000 2.093 174 L HA 0.054 4.396 4.340 0.003 0.000 0.208 174 L C 2.993 179.837 176.870 -0.043 0.000 1.085 174 L CA 1.055 55.848 54.840 -0.078 0.000 0.755 174 L CB -0.412 41.514 42.059 -0.223 0.000 0.904 174 L HN 0.100 nan 8.230 nan 0.000 0.435 175 V N -0.543 119.371 119.914 0.000 0.000 2.295 175 V HA -0.309 3.813 4.120 0.003 0.000 0.246 175 V C 2.504 178.600 176.094 0.004 0.000 1.049 175 V CA 1.857 64.147 62.300 -0.017 0.000 1.024 175 V CB -0.594 31.226 31.823 -0.005 0.000 0.648 175 V HN 0.429 nan 8.190 nan 0.000 0.447 176 K N -0.567 119.863 120.400 0.050 0.000 1.991 176 K HA -0.249 4.073 4.320 0.003 0.000 0.212 176 K C 2.287 178.942 176.600 0.092 0.000 1.049 176 K CA 2.163 58.485 56.287 0.057 0.000 0.932 176 K CB -0.415 32.135 32.500 0.082 0.000 0.717 176 K HN 0.529 nan 8.250 nan 0.000 0.441 177 H N 0.511 119.625 119.070 0.074 0.000 2.321 177 H HA -0.065 4.493 4.556 0.003 0.000 0.300 177 H C 1.750 177.083 175.328 0.008 0.000 1.087 177 H CA 1.685 57.787 56.048 0.091 0.000 1.319 177 H CB -0.024 29.895 29.762 0.261 0.000 1.379 177 H HN -0.068 nan 8.280 nan 0.000 0.501 178 V N -0.305 119.543 119.914 -0.109 0.000 2.535 178 V HA -0.100 4.022 4.120 0.003 0.000 0.246 178 V C 1.742 177.749 176.094 -0.145 0.000 1.045 178 V CA 1.294 63.479 62.300 -0.192 0.000 1.058 178 V CB -0.191 31.527 31.823 -0.175 0.000 0.689 178 V HN 0.268 nan 8.190 nan 0.000 0.461 179 L N 0.111 121.275 121.223 -0.099 0.000 2.590 179 L HA 0.487 4.829 4.340 0.003 0.000 0.227 179 L C 1.798 178.632 176.870 -0.059 0.000 1.099 179 L CA 1.126 55.919 54.840 -0.078 0.000 0.872 179 L CB -0.704 41.313 42.059 -0.070 0.000 1.088 179 L HN 0.408 nan 8.230 nan 0.000 0.479 180 G N -0.405 108.362 108.800 -0.054 0.000 2.168 180 G HA2 -0.261 3.701 3.960 0.003 0.000 0.257 180 G HA3 -0.261 3.701 3.960 0.003 0.000 0.257 180 G C 0.596 175.471 174.900 -0.042 0.000 0.997 180 G CA 0.461 45.536 45.100 -0.042 0.000 0.708 180 G HN 0.189 nan 8.290 nan 0.000 0.520 181 K N -0.686 119.689 120.400 -0.042 0.000 2.354 181 K HA 0.715 5.037 4.320 0.003 0.000 0.238 181 K C 0.113 176.659 176.600 -0.090 0.000 1.068 181 K CA -0.692 55.562 56.287 -0.054 0.000 0.925 181 K CB 1.266 33.758 32.500 -0.014 0.000 1.286 181 K HN 0.342 nan 8.250 nan 0.000 0.500 182 Q N 0.675 120.378 119.800 -0.162 0.000 2.397 182 Q HA 0.461 4.803 4.340 0.003 0.000 0.275 182 Q C -1.614 174.332 176.000 -0.090 0.000 1.090 182 Q CA -0.883 54.771 55.803 -0.249 0.000 0.809 182 Q CB 1.857 30.218 28.738 -0.628 0.000 1.362 182 Q HN 0.275 nan 8.270 nan 0.000 0.431 183 L N 2.747 124.006 121.223 0.060 0.000 2.334 183 L HA 0.421 4.763 4.340 0.003 0.000 0.276 183 L C -1.000 176.137 176.870 0.445 0.000 1.014 183 L CA -0.624 54.365 54.840 0.248 0.000 0.815 183 L CB 1.660 43.791 42.059 0.119 0.000 1.268 183 L HN 0.654 nan 8.230 nan 0.000 0.428 184 L N 4.332 125.835 121.223 0.466 0.000 2.410 184 L HA 0.214 4.556 4.340 0.003 0.000 0.273 184 L C 0.406 177.481 176.870 0.343 0.000 1.144 184 L CA 0.790 55.833 54.840 0.339 0.000 0.863 184 L CB -0.137 41.982 42.059 0.101 0.000 1.140 184 L HN 0.738 nan 8.230 nan 0.000 0.463 185 K N 3.190 123.762 120.400 0.286 0.000 2.761 185 K HA 0.152 4.474 4.320 0.003 0.000 0.196 185 K C -0.795 175.895 176.600 0.150 0.000 1.134 185 K CA -0.377 56.071 56.287 0.267 0.000 1.082 185 K CB 0.189 32.817 32.500 0.213 0.000 0.768 185 K HN 0.816 nan 8.250 nan 0.000 0.475 186 D N 1.054 121.515 120.400 0.101 0.000 2.390 186 D HA -0.017 4.624 4.640 0.003 0.000 0.249 186 D C 0.446 176.735 176.300 -0.019 0.000 1.144 186 D CA -0.065 53.956 54.000 0.034 0.000 0.880 186 D CB 1.580 42.386 40.800 0.011 0.000 1.182 186 D HN 0.007 nan 8.370 nan 0.000 0.451 187 K N 1.333 121.724 120.400 -0.016 0.000 2.127 187 K HA -0.277 4.045 4.320 0.003 0.000 0.212 187 K C 1.983 178.528 176.600 -0.092 0.000 1.050 187 K CA 1.737 57.999 56.287 -0.041 0.000 0.929 187 K CB -0.289 32.197 32.500 -0.023 0.000 0.715 187 K HN 0.530 nan 8.250 nan 0.000 0.457 188 S N 0.475 116.121 115.700 -0.089 0.000 2.408 188 S HA -0.211 4.261 4.470 0.003 0.000 0.241 188 S C 1.735 176.214 174.600 -0.202 0.000 1.080 188 S CA 1.721 59.847 58.200 -0.123 0.000 1.109 188 S CB -0.075 63.065 63.200 -0.100 0.000 0.966 188 S HN 0.215 nan 8.310 nan 0.000 0.449 189 I N 0.157 120.583 120.570 -0.239 0.000 3.039 189 I HA 0.209 4.380 4.170 0.003 0.000 0.270 189 I C 2.483 178.317 176.117 -0.472 0.000 1.150 189 I CA 0.570 61.638 61.300 -0.386 0.000 1.448 189 I CB -1.487 36.310 38.000 -0.337 0.000 1.197 189 I HN 0.320 nan 8.210 nan 0.000 0.450 190 R N 0.860 121.093 120.500 -0.446 0.000 2.105 190 R HA -0.149 4.193 4.340 0.003 0.000 0.239 190 R C 1.305 177.608 176.300 0.005 0.000 1.135 190 R CA 1.822 57.716 56.100 -0.343 0.000 0.967 190 R CB -0.001 30.224 30.300 -0.124 0.000 0.861 190 R HN 0.359 nan 8.270 nan 0.000 0.442 191 C N 1.179 120.443 119.300 -0.059 0.000 2.668 191 C HA 0.283 4.745 4.460 0.003 0.000 0.301 191 C C 0.792 175.719 174.990 -0.106 0.000 1.351 191 C CA -0.680 58.333 59.018 -0.008 0.000 1.757 191 C CB -0.985 26.748 27.740 -0.011 0.000 2.179 191 C HN 0.509 nan 8.230 nan 0.000 0.586 192 S N 0.901 116.409 115.700 -0.320 0.000 2.617 192 S HA 0.076 4.548 4.470 0.003 0.000 0.255 192 S C 0.057 174.390 174.600 -0.445 0.000 1.318 192 S CA -0.083 57.843 58.200 -0.458 0.000 0.978 192 S CB 0.367 63.140 63.200 -0.711 0.000 0.961 192 S HN 0.482 nan 8.310 nan 0.000 0.582 193 N N 0.530 119.034 118.700 -0.327 0.000 2.508 193 N HA 0.120 4.862 4.740 0.003 0.000 0.253 193 N C -0.341 175.086 175.510 -0.138 0.000 1.145 193 N CA -0.474 52.497 53.050 -0.132 0.000 0.973 193 N CB -0.461 37.996 38.487 -0.049 0.000 1.305 193 N HN 0.764 nan 8.380 nan 0.000 0.506 194 W N 1.372 122.717 121.300 0.076 0.000 2.611 194 W HA -0.074 4.588 4.660 0.003 0.000 0.251 194 W C 2.085 178.775 176.519 0.284 0.000 1.265 194 W CA 0.351 57.766 57.345 0.115 0.000 1.295 194 W CB 0.032 29.545 29.460 0.089 0.000 1.129 194 W HN 0.571 nan 8.180 nan 0.000 0.630 195 S N -0.997 114.955 115.700 0.420 0.000 2.575 195 S HA 0.078 4.550 4.470 0.003 0.000 0.215 195 S C 0.449 175.230 174.600 0.301 0.000 0.966 195 S CA -0.305 58.133 58.200 0.396 0.000 0.911 195 S CB -0.415 62.951 63.200 0.276 0.000 0.780 195 S HN -0.020 nan 8.310 nan 0.000 0.514 196 N N 2.027 120.882 118.700 0.257 0.000 2.497 196 N HA 0.331 5.073 4.740 0.003 0.000 0.271 196 N C -1.369 174.315 175.510 0.290 0.000 1.142 196 N CA -0.128 53.031 53.050 0.182 0.000 0.965 196 N CB 0.600 39.122 38.487 0.058 0.000 1.077 196 N HN 0.440 nan 8.380 nan 0.000 0.462 197 F N 4.234 124.226 119.950 0.071 0.000 2.458 197 F HA 0.525 5.054 4.527 0.003 0.000 0.336 197 F C -1.822 173.988 175.800 0.017 0.000 1.114 197 F CA -1.513 56.524 58.000 0.062 0.000 0.987 197 F CB 0.987 39.930 39.000 -0.095 0.000 1.130 197 F HN 0.411 nan 8.300 nan 0.000 0.458 198 P HA 0.315 nan 4.420 nan 0.000 0.281 198 P C -1.444 175.730 177.300 -0.210 0.000 1.281 198 P CA -0.620 61.997 63.100 -0.805 0.000 0.811 198 P CB 1.439 32.581 31.700 -0.930 0.000 1.154 199 L N 1.149 122.300 121.223 -0.120 0.000 2.426 199 L HA 0.197 4.539 4.340 0.003 0.000 0.271 199 L C 1.323 178.022 176.870 -0.285 0.000 1.169 199 L CA 0.496 55.216 54.840 -0.199 0.000 0.836 199 L CB 0.257 42.121 42.059 -0.325 0.000 1.112 199 L HN 0.673 nan 8.230 nan 0.000 0.465 200 T N -0.242 114.168 114.554 -0.239 0.000 2.754 200 T HA 0.145 4.497 4.350 0.003 0.000 0.286 200 T C 0.993 175.579 174.700 -0.190 0.000 0.997 200 T CA -0.358 61.617 62.100 -0.209 0.000 0.982 200 T CB 0.652 69.404 68.868 -0.193 0.000 1.027 200 T HN 0.571 nan 8.240 nan 0.000 0.529 201 E N 0.223 120.334 120.200 -0.149 0.000 2.077 201 E HA -0.104 4.247 4.350 0.003 0.000 0.193 201 E C 1.687 178.238 176.600 -0.082 0.000 0.989 201 E CA 1.392 57.723 56.400 -0.114 0.000 0.800 201 E CB -0.427 29.218 29.700 -0.091 0.000 0.746 201 E HN 0.689 nan 8.360 nan 0.000 0.452 202 D N -0.144 120.203 120.400 -0.088 0.000 2.117 202 D HA -0.133 4.508 4.640 0.003 0.000 0.198 202 D C 1.876 178.170 176.300 -0.011 0.000 0.982 202 D CA 0.854 54.821 54.000 -0.055 0.000 0.828 202 D CB -0.167 40.578 40.800 -0.092 0.000 0.967 202 D HN 0.306 nan 8.370 nan 0.000 0.464 203 Q N 0.299 120.044 119.800 -0.091 0.000 2.084 203 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 203 Q C 2.106 178.230 176.000 0.207 0.000 0.978 203 Q CA 1.044 56.825 55.803 -0.038 0.000 0.844 203 Q CB 0.076 28.628 28.738 -0.311 0.000 0.898 203 Q HN 0.244 nan 8.270 nan 0.000 0.426 204 K N 0.257 120.673 120.400 0.028 0.000 2.026 204 K HA -0.172 4.150 4.320 0.003 0.000 0.208 204 K C 2.032 178.664 176.600 0.054 0.000 1.048 204 K CA 1.016 57.301 56.287 -0.002 0.000 0.929 204 K CB -0.208 32.221 32.500 -0.118 0.000 0.713 204 K HN 0.071 nan 8.250 nan 0.000 0.439 205 L N 0.440 121.701 121.223 0.065 0.000 2.083 205 L HA -0.182 4.160 4.340 0.003 0.000 0.209 205 L C 2.165 179.104 176.870 0.114 0.000 1.083 205 L CA 1.569 56.458 54.840 0.082 0.000 0.752 205 L CB -0.574 41.519 42.059 0.056 0.000 0.899 205 L HN 0.183 nan 8.230 nan 0.000 0.433 206 Y N -0.044 120.297 120.300 0.068 0.000 2.163 206 Y HA -0.146 4.405 4.550 0.003 0.000 0.288 206 Y C 2.372 178.300 175.900 0.048 0.000 1.136 206 Y CA 1.823 59.981 58.100 0.097 0.000 1.147 206 Y CB -0.595 37.974 38.460 0.182 0.000 0.987 206 Y HN 0.187 nan 8.280 nan 0.000 0.509 207 A N 0.674 123.641 122.820 0.244 0.000 1.902 207 A HA -0.103 4.219 4.320 0.003 0.000 0.217 207 A C 2.405 179.880 177.584 -0.181 0.000 1.181 207 A CA 1.964 53.969 52.037 -0.053 0.000 0.623 207 A CB -1.516 17.446 19.000 -0.064 0.000 0.818 207 A HN 0.634 nan 8.150 nan 0.000 0.443 208 A N -1.130 121.604 122.820 -0.145 0.000 1.898 208 A HA -0.065 4.257 4.320 0.003 0.000 0.216 208 A C 2.289 179.737 177.584 -0.226 0.000 1.181 208 A CA 2.205 54.074 52.037 -0.281 0.000 0.620 208 A CB -1.275 17.537 19.000 -0.313 0.000 0.819 208 A HN 0.409 nan 8.150 nan 0.000 0.442 209 T N 0.189 114.690 114.554 -0.089 0.000 2.833 209 T HA -0.125 4.227 4.350 0.003 0.000 0.269 209 T C 1.458 176.142 174.700 -0.027 0.000 1.054 209 T CA 1.623 63.746 62.100 0.039 0.000 1.135 209 T CB -0.398 68.492 68.868 0.036 0.000 0.869 209 T HN 0.442 nan 8.240 nan 0.000 0.466 210 D N 1.118 121.386 120.400 -0.220 0.000 2.117 210 D HA 0.035 4.676 4.640 0.003 0.000 0.198 210 D C 2.283 178.505 176.300 -0.131 0.000 0.982 210 D CA 1.136 54.998 54.000 -0.230 0.000 0.828 210 D CB -0.372 40.213 40.800 -0.360 0.000 0.967 210 D HN 0.402 nan 8.370 nan 0.000 0.464 211 A N -0.322 122.413 122.820 -0.141 0.000 1.968 211 A HA -0.167 4.155 4.320 0.003 0.000 0.217 211 A C 2.107 179.683 177.584 -0.015 0.000 1.169 211 A CA 0.906 52.883 52.037 -0.100 0.000 0.638 211 A CB -0.831 18.069 19.000 -0.166 0.000 0.812 211 A HN 0.337 nan 8.150 nan 0.000 0.446 212 Y N 0.837 121.052 120.300 -0.142 0.000 2.200 212 Y HA -0.053 4.499 4.550 0.003 0.000 0.290 212 Y C 2.553 178.454 175.900 0.003 0.000 1.137 212 Y CA 1.032 59.105 58.100 -0.046 0.000 1.163 212 Y CB -0.655 37.831 38.460 0.042 0.000 0.988 212 Y HN 0.288 nan 8.280 nan 0.000 0.518 213 A N 0.326 123.095 122.820 -0.085 0.000 1.908 213 A HA -0.123 4.199 4.320 0.003 0.000 0.218 213 A C 2.521 180.025 177.584 -0.133 0.000 1.181 213 A CA 1.824 53.758 52.037 -0.172 0.000 0.627 213 A CB -1.733 17.221 19.000 -0.077 0.000 0.818 213 A HN 0.605 nan 8.150 nan 0.000 0.445 214 G N -0.185 108.576 108.800 -0.065 0.000 2.440 214 G HA2 -0.175 3.787 3.960 0.003 0.000 0.218 214 G HA3 -0.175 3.787 3.960 0.003 0.000 0.218 214 G C 1.505 176.406 174.900 0.001 0.000 1.154 214 G CA 1.276 46.368 45.100 -0.014 0.000 0.767 214 G HN 0.541 nan 8.290 nan 0.000 0.552 215 L N 0.683 121.889 121.223 -0.029 0.000 2.027 215 L HA 0.027 4.369 4.340 0.003 0.000 0.206 215 L C 2.532 179.393 176.870 -0.014 0.000 1.074 215 L CA 1.391 56.225 54.840 -0.009 0.000 0.745 215 L CB -0.305 41.764 42.059 0.016 0.000 0.898 215 L HN 0.106 nan 8.230 nan 0.000 0.433 216 I N -0.330 120.139 120.570 -0.169 0.000 2.315 216 I HA -0.253 3.918 4.170 0.003 0.000 0.248 216 I C 2.604 178.661 176.117 -0.099 0.000 1.117 216 I CA 1.420 62.607 61.300 -0.187 0.000 1.404 216 I CB -1.001 36.758 38.000 -0.403 0.000 1.071 216 I HN 0.306 nan 8.210 nan 0.000 0.419 217 I N -0.179 120.338 120.570 -0.088 0.000 2.252 217 I HA -0.340 3.831 4.170 0.003 0.000 0.245 217 I C 2.710 178.811 176.117 -0.027 0.000 1.102 217 I CA 1.311 62.566 61.300 -0.076 0.000 1.385 217 I CB -0.533 37.414 38.000 -0.088 0.000 1.064 217 I HN 0.116 nan 8.210 nan 0.000 0.414 218 Y N 1.814 122.064 120.300 -0.084 0.000 2.128 218 Y HA -0.308 4.244 4.550 0.003 0.000 0.284 218 Y C 2.688 178.558 175.900 -0.050 0.000 1.154 218 Y CA 1.662 59.729 58.100 -0.055 0.000 1.149 218 Y CB -0.149 38.293 38.460 -0.029 0.000 0.976 218 Y HN 0.145 nan 8.280 nan 0.000 0.505 219 Q N 0.423 120.307 119.800 0.139 0.000 2.079 219 Q HA -0.194 4.148 4.340 0.003 0.000 0.200 219 Q C 2.225 178.184 176.000 -0.069 0.000 0.974 219 Q CA 1.728 57.560 55.803 0.049 0.000 0.840 219 Q CB -0.437 28.351 28.738 0.084 0.000 0.898 219 Q HN 0.360 nan 8.270 nan 0.000 0.430 220 K N 0.738 121.094 120.400 -0.074 0.000 1.991 220 K HA -0.141 4.181 4.320 0.003 0.000 0.212 220 K C 1.943 178.471 176.600 -0.120 0.000 1.049 220 K CA 0.980 57.212 56.287 -0.092 0.000 0.932 220 K CB -0.391 32.050 32.500 -0.098 0.000 0.717 220 K HN 0.032 nan 8.250 nan 0.000 0.441 221 L N 0.155 121.285 121.223 -0.155 0.000 2.141 221 L HA 0.042 4.384 4.340 0.003 0.000 0.209 221 L C 2.268 179.018 176.870 -0.200 0.000 1.094 221 L CA 2.148 56.887 54.840 -0.168 0.000 0.763 221 L CB -1.251 40.698 42.059 -0.183 0.000 0.908 221 L HN 0.451 nan 8.230 nan 0.000 0.437 222 G N -1.342 107.282 108.800 -0.294 0.000 2.534 222 G HA2 -0.167 3.795 3.960 0.003 0.000 0.217 222 G HA3 -0.167 3.795 3.960 0.003 0.000 0.217 222 G C 1.175 175.975 174.900 -0.166 0.000 1.128 222 G CA 0.265 45.181 45.100 -0.308 0.000 0.784 222 G HN 0.407 nan 8.290 nan 0.000 0.542 223 N N 0.035 118.662 118.700 -0.123 0.000 2.238 223 N HA 0.214 4.955 4.740 0.003 0.000 0.235 223 N C 0.177 175.651 175.510 -0.062 0.000 1.209 223 N CA -0.187 52.819 53.050 -0.073 0.000 0.879 223 N CB 1.006 39.464 38.487 -0.050 0.000 1.136 223 N HN 0.196 nan 8.380 nan 0.000 0.517 224 L N 0.542 121.722 121.223 -0.071 0.000 2.499 224 L HA 0.188 4.530 4.340 0.003 0.000 0.281 224 L C 1.225 178.070 176.870 -0.042 0.000 1.234 224 L CA 0.186 54.992 54.840 -0.057 0.000 0.839 224 L CB 0.397 42.420 42.059 -0.061 0.000 1.104 224 L HN 0.083 nan 8.230 nan 0.000 0.500 225 G N 0.000 108.779 108.800 -0.034 0.000 5.446 225 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 225 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 225 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 225 G HN 0.000 nan 8.290 nan 0.000 0.925