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 2ntf_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGSE LVRPGASVKL ScKASGYTFT TYWIHWVKQR PGQGLEWIGT DATA SEQUENCE IPGSDNTYYD EKFKNKATLT VDTSSSTAFM QLTSEDSAVY FcTRGSLYYF DATA SEQUENCE GYWGQGTLVT VSAAKTTPPS VYPLAPGSNA XXASQSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSXSG VHTFPAVXXL QSDLYTLTSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcNV AHPASSTKVD KKIXXVPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.038 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 2 V N 2.006 121.849 119.914 -0.119 0.000 2.498 2 V HA 0.433 4.543 4.120 -0.016 0.000 0.279 2 V C -0.131 175.882 176.094 -0.134 0.000 1.048 2 V CA 0.122 62.277 62.300 -0.242 0.000 0.967 2 V CB 1.445 32.776 31.823 -0.819 0.000 0.988 2 V HN 0.231 nan 8.190 nan 0.000 0.473 3 Q N 4.065 123.850 119.800 -0.025 0.000 2.352 3 Q HA 0.628 4.958 4.340 -0.016 0.000 0.270 3 Q C -2.241 173.806 176.000 0.079 0.000 1.006 3 Q CA -0.660 55.171 55.803 0.046 0.000 0.880 3 Q CB 2.148 30.913 28.738 0.045 0.000 1.392 3 Q HN 0.735 nan 8.270 nan 0.000 0.401 4 L N 2.930 124.209 121.223 0.093 0.000 2.381 4 L HA 0.531 4.862 4.340 -0.016 0.000 0.274 4 L C -0.755 176.161 176.870 0.077 0.000 0.988 4 L CA -0.688 54.202 54.840 0.083 0.000 0.824 4 L CB 2.098 44.197 42.059 0.068 0.000 1.263 4 L HN 0.540 nan 8.230 nan 0.000 0.410 5 Q N 3.668 123.502 119.800 0.057 0.000 2.368 5 Q HA 0.402 4.732 4.340 -0.016 0.000 0.263 5 Q C -1.148 174.895 176.000 0.071 0.000 1.009 5 Q CA -0.450 55.391 55.803 0.064 0.000 0.818 5 Q CB 2.713 31.480 28.738 0.048 0.000 1.239 5 Q HN 0.543 nan 8.270 nan 0.000 0.464 6 Q N 1.369 121.223 119.800 0.090 0.000 2.307 6 Q HA 0.273 4.603 4.340 -0.016 0.000 0.262 6 Q C -0.565 175.494 176.000 0.098 0.000 0.961 6 Q CA -0.477 55.390 55.803 0.107 0.000 0.882 6 Q CB 1.691 30.499 28.738 0.118 0.000 1.264 6 Q HN 0.638 nan 8.270 nan 0.000 0.446 7 S N 1.161 116.922 115.700 0.101 0.000 2.537 7 S HA 0.068 4.528 4.470 -0.016 0.000 0.286 7 S C 1.199 175.848 174.600 0.081 0.000 1.299 7 S CA -0.262 57.990 58.200 0.085 0.000 1.067 7 S CB 1.128 64.380 63.200 0.087 0.000 0.864 7 S HN 0.860 nan 8.310 nan 0.000 0.494 8 G N 2.427 111.268 108.800 0.068 0.000 2.511 8 G HA2 0.013 3.964 3.960 -0.016 0.000 0.216 8 G HA3 0.013 3.964 3.960 -0.016 0.000 0.216 8 G C 0.593 175.529 174.900 0.061 0.000 1.218 8 G CA 0.809 45.946 45.100 0.061 0.000 0.788 8 G HN 1.110 nan 8.290 nan 0.000 0.560 9 S N -1.349 114.388 115.700 0.063 0.000 2.607 9 S HA 0.704 5.165 4.470 -0.016 0.000 0.303 9 S C -1.037 173.606 174.600 0.072 0.000 1.086 9 S CA -0.698 57.544 58.200 0.070 0.000 0.995 9 S CB 2.965 66.204 63.200 0.065 0.000 1.084 9 S HN 0.357 nan 8.310 nan 0.000 0.507 10 E N 0.773 121.021 120.200 0.080 0.000 2.311 10 E HA 0.462 4.802 4.350 -0.016 0.000 0.281 10 E C -1.915 174.733 176.600 0.080 0.000 0.905 10 E CA -0.587 55.856 56.400 0.070 0.000 0.778 10 E CB 1.680 31.415 29.700 0.057 0.000 1.240 10 E HN 0.762 nan 8.360 nan 0.000 0.410 11 L N 5.019 126.290 121.223 0.080 0.000 2.317 11 L HA 0.835 5.165 4.340 -0.016 0.000 0.281 11 L C -1.471 175.442 176.870 0.072 0.000 1.024 11 L CA -0.669 54.229 54.840 0.097 0.000 0.810 11 L CB 1.507 43.644 42.059 0.130 0.000 1.240 11 L HN 0.466 nan 8.230 nan 0.000 0.427 12 V N 4.629 124.580 119.914 0.062 0.000 3.120 12 V HA 0.597 4.707 4.120 -0.016 0.000 0.303 12 V C -1.070 175.038 176.094 0.023 0.000 1.238 12 V CA -0.818 61.503 62.300 0.034 0.000 1.008 12 V CB 2.628 34.461 31.823 0.016 0.000 1.064 12 V HN 0.782 nan 8.190 nan 0.000 0.434 13 R N 3.802 124.307 120.500 0.008 0.000 2.404 13 R HA 0.461 4.791 4.340 -0.016 0.000 0.291 13 R C -2.640 173.650 176.300 -0.016 0.000 1.025 13 R CA -2.294 53.802 56.100 -0.007 0.000 0.991 13 R CB 0.644 30.939 30.300 -0.008 0.000 1.053 13 R HN 0.458 nan 8.270 nan 0.000 0.479 14 P HA -0.056 nan 4.420 nan 0.000 0.263 14 P C 0.823 178.109 177.300 -0.024 0.000 1.175 14 P CA 1.182 64.266 63.100 -0.026 0.000 0.761 14 P CB 0.403 32.081 31.700 -0.037 0.000 0.794 15 G N 1.205 109.992 108.800 -0.023 0.000 2.284 15 G HA2 -0.225 3.726 3.960 -0.016 0.000 0.247 15 G HA3 -0.225 3.726 3.960 -0.016 0.000 0.247 15 G C 0.600 175.485 174.900 -0.025 0.000 1.012 15 G CA 0.222 45.308 45.100 -0.024 0.000 0.618 15 G HN 0.851 nan 8.290 nan 0.000 0.521 16 A N -0.197 122.609 122.820 -0.023 0.000 2.296 16 A HA 0.855 5.166 4.320 -0.016 0.000 0.276 16 A C 0.806 178.371 177.584 -0.033 0.000 1.356 16 A CA 1.139 53.160 52.037 -0.026 0.000 0.825 16 A CB 0.441 19.429 19.000 -0.021 0.000 1.308 16 A HN 1.262 nan 8.150 nan 0.000 0.515 17 S N -2.827 112.849 115.700 -0.040 0.000 2.667 17 S HA 0.711 5.172 4.470 -0.016 0.000 0.292 17 S C -1.081 173.482 174.600 -0.061 0.000 1.126 17 S CA -0.464 57.704 58.200 -0.054 0.000 0.881 17 S CB 1.670 64.834 63.200 -0.059 0.000 1.132 17 S HN 1.246 nan 8.310 nan 0.000 0.492 18 V N 0.865 120.727 119.914 -0.086 0.000 3.120 18 V HA 0.592 4.702 4.120 -0.016 0.000 0.303 18 V C -1.754 174.263 176.094 -0.127 0.000 1.238 18 V CA -0.658 61.587 62.300 -0.093 0.000 1.008 18 V CB 2.241 34.014 31.823 -0.084 0.000 1.064 18 V HN 0.813 nan 8.190 nan 0.000 0.434 19 K N 5.327 125.661 120.400 -0.111 0.000 2.483 19 K HA 0.607 4.917 4.320 -0.016 0.000 0.256 19 K C -1.274 175.298 176.600 -0.047 0.000 0.961 19 K CA -0.542 55.673 56.287 -0.121 0.000 0.873 19 K CB 1.163 33.563 32.500 -0.166 0.000 1.107 19 K HN 0.634 nan 8.250 nan 0.000 0.432 20 L N 2.435 123.619 121.223 -0.064 0.000 2.375 20 L HA 0.382 4.712 4.340 -0.016 0.000 0.271 20 L C 0.432 177.516 176.870 0.356 0.000 1.107 20 L CA -0.459 54.422 54.840 0.068 0.000 0.806 20 L CB 1.554 43.566 42.059 -0.078 0.000 1.146 20 L HN 0.663 nan 8.230 nan 0.000 0.447 21 S N 0.753 116.713 115.700 0.433 0.000 2.634 21 S HA 0.656 5.116 4.470 -0.016 0.000 0.296 21 S C -0.979 173.796 174.600 0.291 0.000 1.104 21 S CA -0.779 57.681 58.200 0.434 0.000 0.920 21 S CB 2.080 65.541 63.200 0.435 0.000 1.111 21 S HN 0.743 nan 8.310 nan 0.000 0.493 22 c N 2.610 121.274 118.600 0.107 0.000 3.027 22 c HA 0.530 5.090 4.570 -0.016 0.000 0.350 22 c C -1.189 172.885 174.090 -0.026 0.000 1.042 22 c CA -0.519 55.823 56.329 0.022 0.000 1.350 22 c CB -0.427 42.022 42.510 -0.101 0.000 1.809 22 c HN 0.980 nan 8.230 nan 0.000 0.513 23 K N 4.544 124.937 120.400 -0.011 0.000 2.257 23 K HA 0.573 4.883 4.320 -0.016 0.000 0.270 23 K C 0.206 176.796 176.600 -0.017 0.000 1.098 23 K CA 0.080 56.336 56.287 -0.051 0.000 0.943 23 K CB 1.225 33.705 32.500 -0.034 0.000 1.316 23 K HN 0.729 nan 8.250 nan 0.000 0.447 24 A N 2.269 125.089 122.820 0.001 0.000 2.331 24 A HA 0.518 4.828 4.320 -0.016 0.000 0.283 24 A C 0.053 177.625 177.584 -0.020 0.000 1.142 24 A CA -0.363 51.744 52.037 0.117 0.000 0.812 24 A CB 0.481 19.725 19.000 0.407 0.000 1.074 24 A HN 0.704 nan 8.150 nan 0.000 0.497 25 S N 0.294 116.013 115.700 0.030 0.000 2.638 25 S HA 0.759 5.219 4.470 -0.016 0.000 0.274 25 S C 0.438 175.052 174.600 0.024 0.000 1.157 25 S CA 0.037 58.206 58.200 -0.051 0.000 0.826 25 S CB 1.125 64.299 63.200 -0.043 0.000 1.139 25 S HN 2.549 nan 8.310 nan 0.000 0.474 26 G N -0.149 108.630 108.800 -0.035 0.000 2.143 26 G HA2 -0.096 3.854 3.960 -0.016 0.000 0.249 26 G HA3 -0.096 3.854 3.960 -0.016 0.000 0.249 26 G C -0.289 174.635 174.900 0.039 0.000 0.981 26 G CA 1.082 46.179 45.100 -0.005 0.000 0.665 26 G HN 2.154 nan 8.290 nan 0.000 0.528 27 Y N -2.938 117.265 120.300 -0.161 0.000 2.818 27 Y HA 0.647 5.188 4.550 -0.015 0.000 0.341 27 Y C -0.132 175.665 175.900 -0.173 0.000 1.283 27 Y CA -0.740 57.224 58.100 -0.226 0.000 1.075 27 Y CB 0.249 38.474 38.460 -0.393 0.000 1.370 27 Y HN 0.182 nan 8.280 nan 0.000 0.448 28 T N 3.732 118.132 114.554 -0.257 0.000 2.987 28 T HA 0.094 4.434 4.350 -0.016 0.000 0.288 28 T C 0.649 175.149 174.700 -0.333 0.000 0.981 28 T CA -0.032 61.922 62.100 -0.243 0.000 1.031 28 T CB -0.636 68.205 68.868 -0.046 0.000 0.976 28 T HN 0.605 nan 8.240 nan 0.000 0.612 29 F N 3.675 123.168 119.950 -0.760 0.000 2.063 29 F HA -0.291 4.228 4.527 -0.013 0.000 0.297 29 F C 2.409 178.133 175.800 -0.126 0.000 1.099 29 F CA 2.102 59.786 58.000 -0.527 0.000 1.220 29 F CB -0.795 37.968 39.000 -0.394 0.000 0.972 29 F HN 0.449 nan 8.300 nan 0.000 0.487 30 T N -1.110 113.434 114.554 -0.016 0.000 2.849 30 T HA -0.187 4.153 4.350 -0.016 0.000 0.270 30 T C 1.781 176.429 174.700 -0.088 0.000 1.066 30 T CA 1.952 64.015 62.100 -0.062 0.000 1.130 30 T CB -0.703 68.173 68.868 0.014 0.000 0.864 30 T HN 0.567 nan 8.240 nan 0.000 0.481 31 T N -1.853 112.736 114.554 0.059 0.000 3.044 31 T HA 0.176 4.516 4.350 -0.016 0.000 0.250 31 T C 0.082 174.961 174.700 0.298 0.000 1.081 31 T CA -0.178 62.036 62.100 0.190 0.000 1.040 31 T CB -0.108 68.953 68.868 0.322 0.000 0.962 31 T HN 0.163 nan 8.240 nan 0.000 0.506 32 Y N 0.110 120.389 120.300 -0.035 0.000 2.387 32 Y HA 0.593 5.133 4.550 -0.016 0.000 0.336 32 Y C -0.234 175.585 175.900 -0.136 0.000 1.067 32 Y CA -2.924 55.168 58.100 -0.014 0.000 1.114 32 Y CB 0.543 39.014 38.460 0.018 0.000 1.208 32 Y HN 0.147 nan 8.280 nan 0.000 0.458 33 W N 3.243 124.523 121.300 -0.034 0.000 2.150 33 W HA 0.489 5.141 4.660 -0.015 0.000 0.341 33 W C -0.314 176.156 176.519 -0.082 0.000 1.276 33 W CA -0.068 57.208 57.345 -0.115 0.000 1.238 33 W CB 0.370 29.752 29.460 -0.130 0.000 1.128 33 W HN 0.175 nan 8.180 nan 0.000 0.581 34 I N 2.975 123.597 120.570 0.086 0.000 2.433 34 I HA 0.195 4.355 4.170 -0.016 0.000 0.292 34 I C -0.127 175.945 176.117 -0.073 0.000 1.001 34 I CA -0.946 60.352 61.300 -0.003 0.000 1.119 34 I CB 1.243 39.176 38.000 -0.112 0.000 1.289 34 I HN 0.330 nan 8.210 nan 0.000 0.438 35 H N 4.372 123.395 119.070 -0.078 0.000 2.499 35 H HA 0.302 4.849 4.556 -0.015 0.000 0.340 35 H C -1.420 173.717 175.328 -0.318 0.000 1.148 35 H CA -0.421 55.606 56.048 -0.035 0.000 1.215 35 H CB 1.939 31.812 29.762 0.185 0.000 1.529 35 H HN 0.466 nan 8.280 nan 0.000 0.510 36 W N 1.301 122.515 121.300 -0.144 0.000 2.689 36 W HA 0.493 5.141 4.660 -0.020 0.000 0.340 36 W C -0.784 175.607 176.519 -0.213 0.000 1.060 36 W CA -0.522 56.736 57.345 -0.145 0.000 1.218 36 W CB 1.602 30.971 29.460 -0.151 0.000 1.410 36 W HN 0.157 nan 8.180 nan 0.000 0.528 37 V N 2.369 122.438 119.914 0.258 0.000 2.760 37 V HA 0.382 4.492 4.120 -0.016 0.000 0.309 37 V C -0.541 175.724 176.094 0.284 0.000 1.077 37 V CA -1.654 60.770 62.300 0.205 0.000 0.910 37 V CB 1.747 33.735 31.823 0.274 0.000 1.008 37 V HN 0.437 nan 8.190 nan 0.000 0.424 38 K N 3.111 123.599 120.400 0.147 0.000 2.185 38 K HA 0.577 4.887 4.320 -0.016 0.000 0.269 38 K C -0.807 175.818 176.600 0.042 0.000 0.987 38 K CA -0.497 55.779 56.287 -0.020 0.000 0.865 38 K CB 1.402 33.941 32.500 0.065 0.000 1.090 38 K HN 0.798 nan 8.250 nan 0.000 0.450 39 Q N 4.733 124.511 119.800 -0.037 0.000 2.414 39 Q HA 0.211 4.541 4.340 -0.016 0.000 0.256 39 Q C -1.193 174.804 176.000 -0.005 0.000 0.974 39 Q CA -0.668 55.175 55.803 0.066 0.000 0.723 39 Q CB 1.142 30.022 28.738 0.237 0.000 1.281 39 Q HN 0.554 nan 8.270 nan 0.000 0.470 40 R N 3.694 124.197 120.500 0.006 0.000 2.389 40 R HA 0.287 4.617 4.340 -0.016 0.000 0.295 40 R C -2.314 174.010 176.300 0.040 0.000 1.075 40 R CA -1.667 54.443 56.100 0.016 0.000 1.005 40 R CB 0.266 30.583 30.300 0.028 0.000 0.987 40 R HN 0.403 nan 8.270 nan 0.000 0.452 41 P HA -0.125 nan 4.420 nan 0.000 0.264 41 P C 0.575 177.903 177.300 0.047 0.000 1.173 41 P CA 1.042 64.175 63.100 0.055 0.000 0.761 41 P CB 0.400 32.139 31.700 0.064 0.000 0.794 42 G N 1.174 110.000 108.800 0.044 0.000 2.168 42 G HA2 -0.258 3.692 3.960 -0.016 0.000 0.257 42 G HA3 -0.258 3.692 3.960 -0.016 0.000 0.257 42 G C -0.110 174.810 174.900 0.033 0.000 0.997 42 G CA -0.016 45.106 45.100 0.036 0.000 0.708 42 G HN 0.621 nan 8.290 nan 0.000 0.520 43 Q N -1.133 118.689 119.800 0.037 0.000 2.456 43 Q HA 0.616 4.946 4.340 -0.016 0.000 0.283 43 Q C 0.811 176.834 176.000 0.038 0.000 1.084 43 Q CA -0.645 55.181 55.803 0.038 0.000 0.801 43 Q CB 1.758 30.523 28.738 0.046 0.000 1.434 43 Q HN 0.376 nan 8.270 nan 0.000 0.419 44 G N 0.379 109.202 108.800 0.038 0.000 2.468 44 G HA2 0.402 4.352 3.960 -0.016 0.000 0.264 44 G HA3 0.402 4.352 3.960 -0.016 0.000 0.264 44 G C -0.370 174.562 174.900 0.055 0.000 1.460 44 G CA -0.534 44.585 45.100 0.031 0.000 1.060 44 G HN 0.378 nan 8.290 nan 0.000 0.543 45 L N -0.670 120.585 121.223 0.053 0.000 2.379 45 L HA 0.516 4.847 4.340 -0.016 0.000 0.269 45 L C 0.134 177.082 176.870 0.130 0.000 1.084 45 L CA -0.315 54.579 54.840 0.090 0.000 0.802 45 L CB 1.618 43.711 42.059 0.057 0.000 1.175 45 L HN 0.503 nan 8.230 nan 0.000 0.448 46 E N 0.908 121.210 120.200 0.170 0.000 2.241 46 E HA 0.157 4.497 4.350 -0.016 0.000 0.263 46 E C -1.718 175.004 176.600 0.204 0.000 0.882 46 E CA -0.726 55.807 56.400 0.222 0.000 0.769 46 E CB 1.349 31.214 29.700 0.276 0.000 1.185 46 E HN 0.430 nan 8.360 nan 0.000 0.415 47 W N 6.154 127.488 121.300 0.056 0.000 2.303 47 W HA 0.206 4.858 4.660 -0.013 0.000 0.318 47 W C 0.010 176.462 176.519 -0.112 0.000 1.362 47 W CA 0.110 57.463 57.345 0.015 0.000 1.234 47 W CB 0.472 29.967 29.460 0.057 0.000 1.248 47 W HN 0.661 nan 8.180 nan 0.000 0.546 48 I N 4.053 124.107 120.570 -0.859 0.000 2.899 48 I HA 0.397 4.558 4.170 -0.016 0.000 0.257 48 I C 1.303 176.785 176.117 -1.057 0.000 1.115 48 I CA 0.636 61.317 61.300 -1.032 0.000 1.451 48 I CB -0.247 37.253 38.000 -0.834 0.000 1.251 48 I HN 0.515 nan 8.210 nan 0.000 0.456 49 G N -0.344 107.504 108.800 -1.587 0.000 2.361 49 G HA2 0.347 4.297 3.960 -0.016 0.000 0.299 49 G HA3 0.347 4.297 3.960 -0.016 0.000 0.299 49 G C -1.414 173.098 174.900 -0.648 0.000 1.544 49 G CA -0.434 43.900 45.100 -1.277 0.000 0.860 49 G HN -0.137 nan 8.290 nan 0.000 0.610 50 T N -0.011 114.401 114.554 -0.237 0.000 2.907 50 T HA 0.794 5.135 4.350 -0.016 0.000 0.292 50 T C -0.159 174.602 174.700 0.102 0.000 1.043 50 T CA -0.307 61.753 62.100 -0.066 0.000 1.003 50 T CB 1.508 70.234 68.868 -0.236 0.000 1.084 50 T HN 0.754 nan 8.240 nan 0.000 0.483 51 I N 2.691 123.357 120.570 0.159 0.000 4.092 51 I HA 0.584 4.744 4.170 -0.016 0.000 0.245 51 I C -2.192 173.897 176.117 -0.047 0.000 1.044 51 I CA -2.363 59.006 61.300 0.116 0.000 1.433 51 I CB 2.442 40.464 38.000 0.035 0.000 1.312 51 I HN 0.489 nan 8.210 nan 0.000 0.417 52 P HA 0.214 nan 4.420 nan 0.000 0.427 52 P C -0.594 176.582 177.300 -0.207 0.000 1.088 52 P CA 0.134 63.058 63.100 -0.293 0.000 1.694 52 P CB 0.727 32.134 31.700 -0.488 0.000 1.305 53 G N 0.802 109.431 108.800 -0.286 0.000 2.335 53 G HA2 0.253 4.203 3.960 -0.016 0.000 0.268 53 G HA3 0.253 4.203 3.960 -0.016 0.000 0.268 53 G C 0.098 174.874 174.900 -0.207 0.000 1.228 53 G CA 0.471 45.446 45.100 -0.208 0.000 0.968 53 G HN 0.017 nan 8.290 nan 0.000 0.459 54 S N 1.586 117.230 115.700 -0.093 0.000 3.386 54 S HA -0.195 4.265 4.470 -0.016 0.000 0.403 54 S C 0.760 175.321 174.600 -0.065 0.000 0.893 54 S CA 1.007 59.179 58.200 -0.046 0.000 1.336 54 S CB -0.923 62.278 63.200 0.001 0.000 0.925 54 S HN 1.311 nan 8.310 nan 0.000 0.589 55 D N 0.915 121.279 120.400 -0.059 0.000 2.956 55 D HA -0.209 4.422 4.640 -0.016 0.000 0.206 55 D C -0.170 176.125 176.300 -0.008 0.000 1.269 55 D CA 1.471 55.459 54.000 -0.020 0.000 0.694 55 D CB -1.139 39.670 40.800 0.014 0.000 0.910 55 D HN 0.795 nan 8.370 nan 0.000 0.389 56 N N 0.235 118.914 118.700 -0.036 0.000 2.335 56 N HA 0.746 5.477 4.740 -0.016 0.000 0.304 56 N C -0.693 174.869 175.510 0.085 0.000 1.135 56 N CA -0.587 52.487 53.050 0.041 0.000 0.817 56 N CB 1.895 40.462 38.487 0.133 0.000 1.294 56 N HN 0.238 nan 8.380 nan 0.000 0.497 57 T N -1.862 112.749 114.554 0.095 0.000 2.894 57 T HA 0.524 4.864 4.350 -0.016 0.000 0.309 57 T C -1.715 173.026 174.700 0.068 0.000 1.208 57 T CA -0.657 61.489 62.100 0.077 0.000 1.016 57 T CB 0.838 69.648 68.868 -0.097 0.000 1.192 57 T HN 0.294 nan 8.240 nan 0.000 0.491 58 Y N 0.497 120.857 120.300 0.100 0.000 2.361 58 Y HA 0.645 5.185 4.550 -0.016 0.000 0.337 58 Y C -0.652 175.305 175.900 0.095 0.000 0.965 58 Y CA -1.104 57.114 58.100 0.198 0.000 1.091 58 Y CB 1.573 40.196 38.460 0.270 0.000 1.182 58 Y HN 0.696 nan 8.280 nan 0.000 0.450 59 Y N 0.620 121.129 120.300 0.349 0.000 2.519 59 Y HA 0.356 4.895 4.550 -0.019 0.000 0.324 59 Y C -0.023 176.118 175.900 0.402 0.000 1.214 59 Y CA -1.007 57.233 58.100 0.234 0.000 1.260 59 Y CB 1.108 39.657 38.460 0.149 0.000 1.311 59 Y HN 0.504 nan 8.280 nan 0.000 0.505 60 D N 0.336 121.070 120.400 0.556 0.000 2.198 60 D HA 0.123 4.754 4.640 -0.016 0.000 0.245 60 D C 0.814 177.377 176.300 0.439 0.000 1.079 60 D CA -0.126 54.207 54.000 0.555 0.000 0.854 60 D CB 1.115 42.299 40.800 0.639 0.000 1.148 60 D HN 0.670 nan 8.370 nan 0.000 0.456 61 E N 2.328 122.719 120.200 0.319 0.000 2.181 61 E HA -0.372 3.969 4.350 -0.016 0.000 0.225 61 E C 1.309 178.012 176.600 0.172 0.000 1.073 61 E CA 1.989 58.514 56.400 0.207 0.000 0.916 61 E CB 0.146 29.940 29.700 0.156 0.000 0.793 61 E HN 0.535 nan 8.360 nan 0.000 0.472 62 K N -0.892 119.615 120.400 0.178 0.000 2.211 62 K HA -0.156 4.154 4.320 -0.016 0.000 0.204 62 K C 1.265 177.771 176.600 -0.157 0.000 1.047 62 K CA 1.122 57.399 56.287 -0.016 0.000 0.935 62 K CB -0.080 32.358 32.500 -0.105 0.000 0.728 62 K HN 0.176 nan 8.250 nan 0.000 0.452 63 F N 0.600 120.603 119.950 0.087 0.000 2.668 63 F HA 0.224 4.740 4.527 -0.017 0.000 0.301 63 F C 1.605 177.403 175.800 -0.003 0.000 1.106 63 F CA -0.564 57.470 58.000 0.057 0.000 1.289 63 F CB 0.183 39.239 39.000 0.093 0.000 1.006 63 F HN -0.153 nan 8.300 nan 0.000 0.535 64 K N 1.640 122.110 120.400 0.117 0.000 2.059 64 K HA -0.258 4.052 4.320 -0.016 0.000 0.212 64 K C 0.867 177.373 176.600 -0.156 0.000 1.050 64 K CA 2.439 58.705 56.287 -0.035 0.000 0.927 64 K CB -0.020 32.473 32.500 -0.012 0.000 0.714 64 K HN 0.361 nan 8.250 nan 0.000 0.447 65 N N -0.972 117.681 118.700 -0.078 0.000 2.238 65 N HA 0.053 4.783 4.740 -0.016 0.000 0.235 65 N C 0.519 175.998 175.510 -0.051 0.000 1.209 65 N CA -0.266 52.731 53.050 -0.090 0.000 0.879 65 N CB 0.772 39.214 38.487 -0.074 0.000 1.136 65 N HN 0.015 nan 8.380 nan 0.000 0.517 66 K N 0.722 121.118 120.400 -0.007 0.000 2.021 66 K HA 0.234 4.544 4.320 -0.016 0.000 0.205 66 K C 0.375 176.983 176.600 0.014 0.000 1.047 66 K CA 0.713 57.012 56.287 0.021 0.000 0.943 66 K CB 0.029 32.586 32.500 0.095 0.000 0.725 66 K HN 0.313 nan 8.250 nan 0.000 0.439 67 A N 1.283 124.135 122.820 0.053 0.000 2.324 67 A HA 0.526 4.836 4.320 -0.016 0.000 0.330 67 A C -0.693 176.901 177.584 0.017 0.000 1.165 67 A CA -0.381 51.674 52.037 0.031 0.000 0.813 67 A CB 1.087 20.143 19.000 0.094 0.000 1.197 67 A HN 0.145 nan 8.150 nan 0.000 0.484 68 T N 1.897 116.465 114.554 0.024 0.000 2.886 68 T HA 0.606 4.946 4.350 -0.016 0.000 0.292 68 T C -0.729 174.039 174.700 0.113 0.000 1.012 68 T CA -0.324 61.837 62.100 0.102 0.000 0.982 68 T CB 1.097 69.968 68.868 0.006 0.000 1.018 68 T HN 0.478 nan 8.240 nan 0.000 0.451 69 L N 3.145 124.508 121.223 0.235 0.000 2.362 69 L HA 0.773 5.103 4.340 -0.016 0.000 0.275 69 L C -0.140 176.823 176.870 0.154 0.000 0.998 69 L CA -0.648 54.261 54.840 0.116 0.000 0.820 69 L CB 2.067 44.127 42.059 0.003 0.000 1.270 69 L HN 0.928 nan 8.230 nan 0.000 0.415 70 T N -0.119 114.556 114.554 0.202 0.000 2.894 70 T HA 0.620 4.960 4.350 -0.016 0.000 0.309 70 T C -0.336 174.530 174.700 0.277 0.000 1.208 70 T CA -0.813 61.424 62.100 0.229 0.000 1.016 70 T CB 1.813 70.827 68.868 0.244 0.000 1.192 70 T HN 0.309 nan 8.240 nan 0.000 0.491 71 V N -1.349 118.699 119.914 0.222 0.000 3.336 71 V HA 0.879 4.989 4.120 -0.016 0.000 0.314 71 V C -0.758 175.464 176.094 0.213 0.000 1.088 71 V CA -0.697 61.736 62.300 0.222 0.000 1.033 71 V CB 1.482 33.425 31.823 0.200 0.000 1.181 71 V HN 1.027 nan 8.190 nan 0.000 0.449 72 D N -0.132 120.342 120.400 0.123 0.000 2.328 72 D HA 0.273 4.903 4.640 -0.016 0.000 0.243 72 D C 0.968 177.229 176.300 -0.065 0.000 1.324 72 D CA 0.326 54.361 54.000 0.058 0.000 0.966 72 D CB 1.291 42.129 40.800 0.063 0.000 1.324 72 D HN 0.876 nan 8.370 nan 0.000 0.549 73 T N -0.072 114.507 114.554 0.041 0.000 2.720 73 T HA -0.231 4.110 4.350 -0.016 0.000 0.268 73 T C 1.925 176.548 174.700 -0.129 0.000 1.037 73 T CA 1.841 63.959 62.100 0.030 0.000 1.144 73 T CB -0.426 68.496 68.868 0.089 0.000 0.864 73 T HN 0.299 nan 8.240 nan 0.000 0.444 74 S N 3.083 118.729 115.700 -0.089 0.000 2.365 74 S HA -0.196 4.264 4.470 -0.016 0.000 0.221 74 S C 2.354 176.852 174.600 -0.171 0.000 1.037 74 S CA 1.774 59.914 58.200 -0.100 0.000 1.060 74 S CB -1.322 61.846 63.200 -0.054 0.000 0.974 74 S HN 0.824 nan 8.310 nan 0.000 0.427 75 S N 0.637 116.227 115.700 -0.183 0.000 2.607 75 S HA 0.195 4.656 4.470 -0.016 0.000 0.224 75 S C 0.660 175.009 174.600 -0.418 0.000 0.969 75 S CA 0.420 58.487 58.200 -0.222 0.000 0.927 75 S CB -0.853 62.267 63.200 -0.133 0.000 0.772 75 S HN 0.676 nan 8.310 nan 0.000 0.533 76 S N 1.459 116.736 115.700 -0.704 0.000 3.550 76 S HA -0.128 4.332 4.470 -0.016 0.000 0.372 76 S C 0.248 174.152 174.600 -1.161 0.000 0.966 76 S CA 0.896 58.162 58.200 -1.555 0.000 1.229 76 S CB -2.499 60.006 63.200 -1.159 0.000 0.917 76 S HN 1.171 nan 8.310 nan 0.000 0.496 77 T N -2.071 112.031 114.554 -0.755 0.000 2.863 77 T HA 0.820 5.160 4.350 -0.016 0.000 0.285 77 T C -0.373 174.068 174.700 -0.433 0.000 1.009 77 T CA -0.248 61.562 62.100 -0.483 0.000 0.989 77 T CB 2.243 70.844 68.868 -0.445 0.000 1.004 77 T HN 0.821 nan 8.240 nan 0.000 0.455 78 A N 2.639 125.312 122.820 -0.245 0.000 2.337 78 A HA 0.827 5.138 4.320 -0.016 0.000 0.329 78 A C -1.202 176.350 177.584 -0.053 0.000 1.146 78 A CA -0.744 51.268 52.037 -0.042 0.000 0.800 78 A CB 0.491 19.599 19.000 0.181 0.000 1.220 78 A HN 0.704 nan 8.150 nan 0.000 0.472 79 F N 0.683 120.854 119.950 0.367 0.000 2.563 79 F HA 0.663 5.186 4.527 -0.006 0.000 0.316 79 F C 0.107 175.906 175.800 -0.001 0.000 1.076 79 F CA -0.814 57.313 58.000 0.212 0.000 0.921 79 F CB 2.359 41.415 39.000 0.094 0.000 1.209 79 F HN 0.479 nan 8.300 nan 0.000 0.462 80 M N 3.005 122.542 119.600 -0.104 0.000 2.204 80 M HA 0.348 4.819 4.480 -0.016 0.000 0.293 80 M C -1.148 174.962 176.300 -0.316 0.000 0.994 80 M CA -0.724 54.258 55.300 -0.530 0.000 0.925 80 M CB 1.872 33.611 32.600 -1.435 0.000 1.577 80 M HN 0.777 nan 8.290 nan 0.000 0.439 81 Q N 3.767 123.444 119.800 -0.206 0.000 2.221 81 Q HA 0.839 5.169 4.340 -0.016 0.000 0.242 81 Q C -1.879 174.016 176.000 -0.175 0.000 0.940 81 Q CA -0.217 55.489 55.803 -0.162 0.000 0.896 81 Q CB 1.447 30.124 28.738 -0.102 0.000 1.226 81 Q HN 0.793 nan 8.270 nan 0.000 0.463 82 L N 1.843 123.053 121.223 -0.022 0.000 2.735 82 L HA 0.393 4.723 4.340 -0.016 0.000 0.258 82 L C -0.991 175.875 176.870 -0.006 0.000 0.920 82 L CA -0.600 54.234 54.840 -0.010 0.000 0.958 82 L CB 2.228 44.281 42.059 -0.011 0.000 1.499 82 L HN 0.924 nan 8.230 nan 0.000 0.441 83 T N -2.532 112.024 114.554 0.003 0.000 2.910 83 T HA 0.295 4.635 4.350 -0.016 0.000 0.287 83 T C 0.977 175.681 174.700 0.007 0.000 1.050 83 T CA 0.119 62.217 62.100 -0.004 0.000 1.011 83 T CB 1.894 70.756 68.868 -0.010 0.000 1.195 83 T HN 0.510 nan 8.240 nan 0.000 0.540 84 S N -0.114 115.582 115.700 -0.008 0.000 2.372 84 S HA -0.221 4.240 4.470 -0.016 0.000 0.227 84 S C 1.705 176.312 174.600 0.011 0.000 1.044 84 S CA 1.896 60.090 58.200 -0.009 0.000 1.050 84 S CB -0.910 62.273 63.200 -0.029 0.000 0.901 84 S HN 0.723 nan 8.310 nan 0.000 0.447 85 E N 0.470 120.677 120.200 0.012 0.000 2.267 85 E HA -0.126 4.214 4.350 -0.016 0.000 0.197 85 E C 0.957 177.594 176.600 0.061 0.000 0.998 85 E CA 1.059 57.473 56.400 0.024 0.000 0.830 85 E CB -0.297 29.407 29.700 0.006 0.000 0.751 85 E HN 0.662 nan 8.360 nan 0.000 0.491 86 D N -0.133 120.319 120.400 0.086 0.000 2.340 86 D HA 0.004 4.634 4.640 -0.016 0.000 0.220 86 D C 0.068 176.502 176.300 0.223 0.000 1.039 86 D CA 0.184 54.290 54.000 0.176 0.000 0.866 86 D CB 0.148 41.040 40.800 0.153 0.000 0.913 86 D HN -0.161 nan 8.370 nan 0.000 0.523 87 S N 0.854 116.633 115.700 0.133 0.000 2.457 87 S HA 0.451 4.911 4.470 -0.016 0.000 0.294 87 S C 0.219 174.871 174.600 0.086 0.000 1.201 87 S CA -0.285 57.990 58.200 0.125 0.000 1.112 87 S CB 0.447 63.691 63.200 0.073 0.000 1.018 87 S HN 0.312 nan 8.310 nan 0.000 0.511 88 A N 3.505 126.366 122.820 0.068 0.000 2.599 88 A HA 0.705 5.015 4.320 -0.016 0.000 0.290 88 A C -0.921 176.528 177.584 -0.224 0.000 1.101 88 A CA -0.742 51.204 52.037 -0.151 0.000 0.674 88 A CB 0.844 19.604 19.000 -0.400 0.000 1.277 88 A HN 0.474 nan 8.150 nan 0.000 0.419 89 V N 0.568 120.327 119.914 -0.258 0.000 2.546 89 V HA 0.426 4.536 4.120 -0.016 0.000 0.284 89 V C -1.126 174.668 176.094 -0.499 0.000 1.050 89 V CA 0.043 62.184 62.300 -0.265 0.000 0.981 89 V CB 0.653 32.349 31.823 -0.211 0.000 0.990 89 V HN 0.664 nan 8.190 nan 0.000 0.474 90 Y N 3.796 123.977 120.300 -0.197 0.000 2.326 90 Y HA 0.625 5.167 4.550 -0.012 0.000 0.331 90 Y C -0.388 175.444 175.900 -0.114 0.000 0.962 90 Y CA -0.553 57.531 58.100 -0.027 0.000 1.167 90 Y CB 1.446 39.976 38.460 0.115 0.000 1.148 90 Y HN 0.485 nan 8.280 nan 0.000 0.463 91 F N 2.588 122.762 119.950 0.375 0.000 2.450 91 F HA 0.611 5.129 4.527 -0.015 0.000 0.332 91 F C 0.226 176.021 175.800 -0.007 0.000 1.093 91 F CA -1.176 56.963 58.000 0.233 0.000 1.003 91 F CB 1.119 40.324 39.000 0.342 0.000 1.151 91 F HN 0.499 nan 8.300 nan 0.000 0.474 92 c N 0.540 119.035 118.600 -0.174 0.000 2.435 92 c HA 0.957 5.518 4.570 -0.016 0.000 0.333 92 c C -0.070 173.720 174.090 -0.499 0.000 1.202 92 c CA -0.639 55.243 56.329 -0.744 0.000 1.830 92 c CB 0.921 42.597 42.510 -1.390 0.000 2.326 92 c HN 0.993 nan 8.230 nan 0.000 0.507 93 T N 0.831 115.041 114.554 -0.572 0.000 2.894 93 T HA 0.513 4.854 4.350 -0.016 0.000 0.309 93 T C -1.097 173.465 174.700 -0.230 0.000 1.208 93 T CA -0.499 61.236 62.100 -0.608 0.000 1.016 93 T CB 1.537 69.494 68.868 -1.518 0.000 1.192 93 T HN 1.058 nan 8.240 nan 0.000 0.491 94 R N 1.723 122.155 120.500 -0.114 0.000 2.265 94 R HA 0.582 4.912 4.340 -0.016 0.000 0.314 94 R C 0.914 177.283 176.300 0.115 0.000 1.053 94 R CA 0.061 56.185 56.100 0.039 0.000 0.931 94 R CB 0.546 30.834 30.300 -0.020 0.000 1.024 94 R HN 0.876 nan 8.270 nan 0.000 0.457 95 G N 1.517 110.453 108.800 0.227 0.000 3.226 95 G HA2 0.064 4.014 3.960 -0.016 0.000 0.190 95 G HA3 0.064 4.014 3.960 -0.016 0.000 0.190 95 G C -0.470 174.404 174.900 -0.043 0.000 1.988 95 G CA -0.199 44.952 45.100 0.085 0.000 0.859 95 G HN 0.560 nan 8.290 nan 0.000 0.631 96 S N -1.006 114.683 115.700 -0.017 0.000 2.693 96 S HA 0.507 4.967 4.470 -0.016 0.000 0.276 96 S C -0.484 173.966 174.600 -0.250 0.000 1.192 96 S CA -0.493 57.629 58.200 -0.131 0.000 0.994 96 S CB 1.210 64.348 63.200 -0.102 0.000 1.012 96 S HN 0.414 nan 8.310 nan 0.000 0.550 97 L N 3.195 124.188 121.223 -0.384 0.000 2.255 97 L HA 0.471 4.802 4.340 -0.016 0.000 0.289 97 L C -1.038 175.873 176.870 0.068 0.000 1.046 97 L CA -0.217 54.393 54.840 -0.382 0.000 0.816 97 L CB -0.258 41.567 42.059 -0.390 0.000 1.197 97 L HN 0.838 nan 8.230 nan 0.000 0.427 98 Y N 3.126 123.385 120.300 -0.069 0.000 2.499 98 Y HA -0.362 4.178 4.550 -0.016 0.000 0.044 98 Y C -0.673 175.358 175.900 0.218 0.000 1.695 98 Y CA 0.460 58.530 58.100 -0.050 0.000 1.424 98 Y CB -0.517 37.946 38.460 0.005 0.000 2.069 98 Y HN 0.512 nan 8.280 nan 0.000 0.253 99 Y N 2.282 122.688 120.300 0.176 0.000 2.525 99 Y HA 0.232 4.772 4.550 -0.016 0.000 0.337 99 Y C -0.252 175.788 175.900 0.233 0.000 1.248 99 Y CA 0.330 58.604 58.100 0.291 0.000 1.882 99 Y CB -0.783 37.755 38.460 0.130 0.000 1.811 99 Y HN 0.239 nan 8.280 nan 0.000 0.434 100 F N 0.112 120.033 119.950 -0.050 0.000 2.451 100 F HA 0.405 4.922 4.527 -0.017 0.000 0.367 100 F C 1.137 176.999 175.800 0.103 0.000 1.100 100 F CA -1.240 56.754 58.000 -0.010 0.000 1.171 100 F CB 0.910 40.009 39.000 0.164 0.000 1.405 100 F HN 0.401 nan 8.300 nan 0.000 0.482 101 G N 1.359 110.240 108.800 0.136 0.000 2.424 101 G HA2 -0.092 3.859 3.960 -0.016 0.000 0.214 101 G HA3 -0.092 3.859 3.960 -0.016 0.000 0.214 101 G C -0.355 174.473 174.900 -0.120 0.000 1.202 101 G CA 0.806 45.908 45.100 0.003 0.000 0.793 101 G HN 0.360 nan 8.290 nan 0.000 0.534 102 Y N -2.150 118.236 120.300 0.144 0.000 2.462 102 Y HA 0.610 5.150 4.550 -0.016 0.000 0.346 102 Y C -1.288 174.672 175.900 0.100 0.000 0.976 102 Y CA -1.389 56.817 58.100 0.177 0.000 1.044 102 Y CB 1.768 40.258 38.460 0.050 0.000 1.230 102 Y HN 0.113 nan 8.280 nan 0.000 0.455 103 W N 1.008 122.389 121.300 0.135 0.000 2.785 103 W HA 0.661 5.312 4.660 -0.014 0.000 0.333 103 W C 0.430 177.028 176.519 0.131 0.000 1.062 103 W CA -1.136 56.260 57.345 0.085 0.000 1.233 103 W CB 1.701 31.146 29.460 -0.025 0.000 1.413 103 W HN 0.739 nan 8.180 nan 0.000 0.489 104 G N 1.401 110.387 108.800 0.310 0.000 2.744 104 G HA2 0.182 4.132 3.960 -0.016 0.000 0.257 104 G HA3 0.182 4.132 3.960 -0.016 0.000 0.257 104 G C 0.225 175.387 174.900 0.436 0.000 1.244 104 G CA -0.108 45.165 45.100 0.288 0.000 0.916 104 G HN 0.524 nan 8.290 nan 0.000 0.564 105 Q N -0.877 119.120 119.800 0.330 0.000 2.319 105 Q HA 0.440 4.770 4.340 -0.016 0.000 0.202 105 Q C 0.959 177.136 176.000 0.294 0.000 0.896 105 Q CA 0.181 56.198 55.803 0.357 0.000 0.942 105 Q CB 0.081 28.946 28.738 0.212 0.000 1.083 105 Q HN 1.554 nan 8.270 nan 0.000 0.510 106 G N -0.135 108.735 108.800 0.117 0.000 2.690 106 G HA2 -0.065 3.886 3.960 -0.016 0.000 0.686 106 G HA3 -0.065 3.886 3.960 -0.016 0.000 0.686 106 G C -0.748 174.095 174.900 -0.095 0.000 1.277 106 G CA -0.534 44.377 45.100 -0.315 0.000 0.799 106 G HN 0.107 nan 8.290 nan 0.000 0.613 107 T N 1.208 115.728 114.554 -0.056 0.000 2.792 107 T HA 0.519 4.860 4.350 -0.016 0.000 0.280 107 T C 0.037 174.779 174.700 0.071 0.000 0.990 107 T CA -0.456 61.680 62.100 0.059 0.000 0.960 107 T CB 1.727 70.678 68.868 0.138 0.000 0.939 107 T HN 1.038 nan 8.240 nan 0.000 0.439 108 L N 5.447 126.709 121.223 0.064 0.000 2.295 108 L HA 0.447 4.778 4.340 -0.016 0.000 0.288 108 L C -0.684 176.267 176.870 0.135 0.000 1.079 108 L CA -0.138 54.750 54.840 0.081 0.000 0.830 108 L CB 0.150 42.251 42.059 0.069 0.000 1.200 108 L HN 0.447 nan 8.230 nan 0.000 0.438 109 V N 4.417 124.454 119.914 0.205 0.000 2.333 109 V HA 0.376 4.487 4.120 -0.016 0.000 0.274 109 V C 0.401 176.600 176.094 0.176 0.000 1.028 109 V CA -0.395 62.030 62.300 0.209 0.000 0.851 109 V CB 1.053 33.050 31.823 0.291 0.000 1.000 109 V HN 0.812 nan 8.190 nan 0.000 0.456 110 T N 5.198 119.836 114.554 0.140 0.000 2.786 110 T HA 0.597 4.937 4.350 -0.016 0.000 0.283 110 T C -0.773 173.987 174.700 0.101 0.000 0.992 110 T CA -0.382 61.796 62.100 0.130 0.000 0.954 110 T CB 1.091 70.060 68.868 0.168 0.000 0.934 110 T HN 0.350 nan 8.240 nan 0.000 0.440 111 V N 4.957 124.909 119.914 0.063 0.000 2.313 111 V HA 0.761 4.871 4.120 -0.016 0.000 0.278 111 V C 0.103 176.185 176.094 -0.020 0.000 1.017 111 V CA -0.672 61.645 62.300 0.028 0.000 0.823 111 V CB 0.702 32.541 31.823 0.026 0.000 1.010 111 V HN 0.949 nan 8.190 nan 0.000 0.443 112 S N 3.534 119.211 115.700 -0.040 0.000 2.547 112 S HA 0.719 5.180 4.470 -0.016 0.000 0.270 112 S C 0.240 174.755 174.600 -0.142 0.000 1.150 112 S CA 0.240 58.359 58.200 -0.133 0.000 0.850 112 S CB 2.143 65.196 63.200 -0.244 0.000 1.118 112 S HN 1.030 nan 8.310 nan 0.000 0.461 113 A N 1.956 124.668 122.820 -0.180 0.000 2.345 113 A HA 0.734 5.044 4.320 -0.016 0.000 0.225 113 A C 1.020 178.467 177.584 -0.229 0.000 1.243 113 A CA 0.398 52.343 52.037 -0.153 0.000 0.875 113 A CB -0.762 18.174 19.000 -0.107 0.000 0.929 113 A HN 1.425 nan 8.150 nan 0.000 0.502 114 A N 1.115 123.658 122.820 -0.460 0.000 2.483 114 A HA 0.452 4.763 4.320 -0.016 0.000 0.238 114 A C 0.394 177.745 177.584 -0.389 0.000 1.070 114 A CA 0.143 51.789 52.037 -0.651 0.000 0.770 114 A CB -0.005 18.122 19.000 -1.455 0.000 1.008 114 A HN 0.608 nan 8.150 nan 0.000 0.497 115 K N 0.626 120.966 120.400 -0.100 0.000 2.281 115 K HA 0.584 4.895 4.320 -0.016 0.000 0.242 115 K C -0.688 176.103 176.600 0.318 0.000 0.971 115 K CA -0.680 55.698 56.287 0.152 0.000 0.834 115 K CB 0.881 33.431 32.500 0.082 0.000 1.181 115 K HN 0.387 nan 8.250 nan 0.000 0.435 116 T N 2.305 117.072 114.554 0.354 0.000 2.609 116 T HA -0.023 4.317 4.350 -0.016 0.000 0.257 116 T C -0.444 174.409 174.700 0.255 0.000 1.032 116 T CA 0.393 62.696 62.100 0.338 0.000 1.244 116 T CB -0.719 68.281 68.868 0.220 0.000 1.003 116 T HN 0.524 nan 8.240 nan 0.000 0.507 117 T N 6.721 121.435 114.554 0.267 0.000 2.792 117 T HA 0.440 4.781 4.350 -0.016 0.000 0.280 117 T C -2.334 172.371 174.700 0.008 0.000 0.990 117 T CA -1.567 60.613 62.100 0.132 0.000 0.960 117 T CB 1.660 70.595 68.868 0.112 0.000 0.939 117 T HN 0.191 nan 8.240 nan 0.000 0.439 118 P HA 0.214 nan 4.420 nan 0.000 0.271 118 P C -2.506 174.713 177.300 -0.134 0.000 1.244 118 P CA -1.295 61.729 63.100 -0.128 0.000 0.793 118 P CB -0.342 31.347 31.700 -0.018 0.000 0.984 119 P HA 0.129 nan 4.420 nan 0.000 0.281 119 P C -0.914 176.318 177.300 -0.113 0.000 1.249 119 P CA -0.146 62.914 63.100 -0.066 0.000 0.810 119 P CB 0.633 32.248 31.700 -0.143 0.000 1.008 120 S N 0.816 116.424 115.700 -0.153 0.000 2.448 120 S HA 0.301 4.762 4.470 -0.016 0.000 0.320 120 S C 0.062 174.303 174.600 -0.597 0.000 1.071 120 S CA -0.628 57.357 58.200 -0.359 0.000 1.113 120 S CB 0.370 63.358 63.200 -0.354 0.000 0.972 120 S HN 0.182 nan 8.310 nan 0.000 0.465 121 V N 5.107 124.731 119.914 -0.483 0.000 2.406 121 V HA 0.363 4.474 4.120 -0.016 0.000 0.272 121 V C -1.008 174.825 176.094 -0.435 0.000 1.043 121 V CA -0.377 61.700 62.300 -0.372 0.000 0.915 121 V CB 0.003 31.704 31.823 -0.203 0.000 0.988 121 V HN 0.723 nan 8.190 nan 0.000 0.466 122 Y N 6.569 126.885 120.300 0.026 0.000 2.468 122 Y HA 0.588 5.128 4.550 -0.016 0.000 0.342 122 Y C -1.980 173.947 175.900 0.045 0.000 1.021 122 Y CA -3.128 54.993 58.100 0.035 0.000 1.079 122 Y CB 1.460 39.944 38.460 0.039 0.000 1.226 122 Y HN 0.417 nan 8.280 nan 0.000 0.460 123 P HA 0.329 nan 4.420 nan 0.000 0.276 123 P C -1.059 176.337 177.300 0.161 0.000 1.261 123 P CA -0.323 62.879 63.100 0.171 0.000 0.800 123 P CB 1.580 33.379 31.700 0.164 0.000 1.066 124 L N 0.254 121.563 121.223 0.144 0.000 2.492 124 L HA 0.523 4.854 4.340 -0.016 0.000 0.258 124 L C 0.030 176.940 176.870 0.067 0.000 1.028 124 L CA -0.695 54.208 54.840 0.104 0.000 0.900 124 L CB 1.323 43.443 42.059 0.103 0.000 1.191 124 L HN 0.361 nan 8.230 nan 0.000 0.459 125 A N 4.044 126.911 122.820 0.078 0.000 2.303 125 A HA 0.925 5.236 4.320 -0.016 0.000 0.317 125 A C -2.356 175.265 177.584 0.062 0.000 1.149 125 A CA -1.237 50.843 52.037 0.072 0.000 0.822 125 A CB 0.445 19.558 19.000 0.187 0.000 1.131 125 A HN 0.387 nan 8.150 nan 0.000 0.493 126 P HA 0.532 nan 4.420 nan 0.000 0.279 126 P C 0.120 177.484 177.300 0.108 0.000 1.239 126 P CA 0.686 63.822 63.100 0.060 0.000 0.789 126 P CB 1.049 32.774 31.700 0.041 0.000 0.933 127 G N 1.278 110.128 108.800 0.084 0.000 2.770 127 G HA2 0.018 3.969 3.960 -0.016 0.000 0.686 127 G HA3 0.018 3.969 3.960 -0.016 0.000 0.686 127 G C 0.330 175.267 174.900 0.062 0.000 1.180 127 G CA -0.055 45.079 45.100 0.057 0.000 0.767 127 G HN 0.640 nan 8.290 nan 0.000 0.646 128 S N -0.107 115.620 115.700 0.045 0.000 2.535 128 S HA 0.140 4.600 4.470 -0.016 0.000 0.214 128 S C 0.653 175.274 174.600 0.035 0.000 0.980 128 S CA 0.145 58.369 58.200 0.041 0.000 0.907 128 S CB 0.212 63.431 63.200 0.030 0.000 0.790 128 S HN 0.596 nan 8.310 nan 0.000 0.510 129 N N 3.362 122.081 118.700 0.032 0.000 2.466 129 N HA 0.463 5.193 4.740 -0.016 0.000 0.263 129 N C 0.071 175.601 175.510 0.032 0.000 1.178 129 N CA 0.231 53.297 53.050 0.026 0.000 0.983 129 N CB 0.905 39.403 38.487 0.019 0.000 1.331 129 N HN 0.581 nan 8.380 nan 0.000 0.500 134 S N 1.005 116.721 115.700 0.027 0.000 2.723 134 S HA -0.006 4.454 4.470 -0.016 0.000 0.231 134 S C 0.644 175.258 174.600 0.023 0.000 0.967 134 S CA 0.951 59.166 58.200 0.025 0.000 0.958 134 S CB -0.311 62.900 63.200 0.018 0.000 0.778 134 S HN 0.747 nan 8.310 nan 0.000 0.537 135 Q N -0.257 119.558 119.800 0.025 0.000 2.348 135 Q HA 0.485 4.815 4.340 -0.016 0.000 0.271 135 Q C 1.034 177.047 176.000 0.021 0.000 1.067 135 Q CA -0.561 55.253 55.803 0.019 0.000 0.839 135 Q CB 1.452 30.199 28.738 0.015 0.000 1.354 135 Q HN 0.132 nan 8.270 nan 0.000 0.447 136 S N 0.827 116.537 115.700 0.016 0.000 2.337 136 S HA -0.326 4.134 4.470 -0.016 0.000 0.399 136 S C 0.625 175.235 174.600 0.017 0.000 1.134 136 S CA 1.957 60.166 58.200 0.014 0.000 2.090 136 S CB -0.560 62.645 63.200 0.008 0.000 1.665 136 S HN 0.644 nan 8.310 nan 0.000 0.502 137 M N -0.267 119.339 119.600 0.010 0.000 2.821 137 M HA 0.715 5.186 4.480 -0.016 0.000 0.304 137 M C -1.242 175.057 176.300 -0.002 0.000 1.233 137 M CA -0.463 54.837 55.300 0.001 0.000 0.851 137 M CB 2.470 35.062 32.600 -0.013 0.000 1.723 137 M HN 0.153 nan 8.290 nan 0.000 0.493 138 V N -0.083 119.814 119.914 -0.028 0.000 2.891 138 V HA 0.447 4.558 4.120 -0.016 0.000 0.304 138 V C -1.207 174.811 176.094 -0.126 0.000 1.171 138 V CA -0.678 61.592 62.300 -0.049 0.000 0.943 138 V CB 2.607 34.426 31.823 -0.005 0.000 1.037 138 V HN 0.871 nan 8.190 nan 0.000 0.427 139 T N 6.181 120.657 114.554 -0.131 0.000 2.797 139 T HA 0.836 5.177 4.350 -0.016 0.000 0.279 139 T C -0.697 173.877 174.700 -0.210 0.000 0.991 139 T CA -0.332 61.669 62.100 -0.164 0.000 0.979 139 T CB 1.082 69.896 68.868 -0.090 0.000 0.943 139 T HN 0.597 nan 8.240 nan 0.000 0.444 140 L N 0.617 121.665 121.223 -0.291 0.000 2.409 140 L HA 1.092 5.422 4.340 -0.016 0.000 0.255 140 L C -0.095 176.709 176.870 -0.111 0.000 1.027 140 L CA -0.877 53.818 54.840 -0.242 0.000 0.834 140 L CB 1.846 43.637 42.059 -0.447 0.000 1.426 140 L HN 0.762 nan 8.230 nan 0.000 0.411 141 G N -0.915 107.969 108.800 0.141 0.000 2.606 141 G HA2 0.644 4.594 3.960 -0.016 0.000 0.300 141 G HA3 0.644 4.594 3.960 -0.016 0.000 0.300 141 G C -1.783 173.341 174.900 0.373 0.000 1.360 141 G CA -0.488 44.853 45.100 0.402 0.000 0.783 141 G HN 0.953 nan 8.290 nan 0.000 0.484 142 c N -0.322 118.468 118.600 0.317 0.000 2.482 142 c HA 0.717 5.277 4.570 -0.016 0.000 0.317 142 c C -0.161 174.018 174.090 0.147 0.000 1.197 142 c CA -0.985 55.435 56.329 0.152 0.000 1.432 142 c CB 0.257 42.755 42.510 -0.019 0.000 2.062 142 c HN 0.806 nan 8.230 nan 0.000 0.471 143 L N 3.143 124.456 121.223 0.151 0.000 2.367 143 L HA 0.550 4.880 4.340 -0.016 0.000 0.275 143 L C -0.212 176.715 176.870 0.095 0.000 1.129 143 L CA 0.452 55.386 54.840 0.156 0.000 0.839 143 L CB 0.905 43.094 42.059 0.217 0.000 1.133 143 L HN 0.655 nan 8.230 nan 0.000 0.453 144 V N 6.037 126.017 119.914 0.111 0.000 2.266 144 V HA 0.342 4.452 4.120 -0.016 0.000 0.271 144 V C -0.009 176.206 176.094 0.201 0.000 1.032 144 V CA -0.700 61.646 62.300 0.078 0.000 0.806 144 V CB 0.673 32.520 31.823 0.039 0.000 1.052 144 V HN 0.760 nan 8.190 nan 0.000 0.449 145 K N 3.140 123.610 120.400 0.117 0.000 2.159 145 K HA 0.641 4.951 4.320 -0.016 0.000 0.266 145 K C 0.725 177.408 176.600 0.138 0.000 0.975 145 K CA 0.315 56.694 56.287 0.153 0.000 0.865 145 K CB 1.455 34.069 32.500 0.190 0.000 1.087 145 K HN 0.857 nan 8.250 nan 0.000 0.446 146 G N 3.502 112.359 108.800 0.094 0.000 2.326 146 G HA2 -0.259 3.691 3.960 -0.016 0.000 0.286 146 G HA3 -0.259 3.691 3.960 -0.016 0.000 0.286 146 G C -0.957 173.989 174.900 0.076 0.000 1.096 146 G CA 0.757 45.882 45.100 0.041 0.000 1.003 146 G HN 0.685 nan 8.290 nan 0.000 0.503 147 Y N -1.662 118.673 120.300 0.058 0.000 2.536 147 Y HA 0.885 5.426 4.550 -0.016 0.000 0.347 147 Y C -0.674 175.376 175.900 0.251 0.000 1.000 147 Y CA -3.319 54.770 58.100 -0.019 0.000 1.051 147 Y CB 1.679 40.000 38.460 -0.232 0.000 1.259 147 Y HN 0.732 nan 8.280 nan 0.000 0.468 148 F N 4.144 124.214 119.950 0.200 0.000 2.652 148 F HA 0.672 5.189 4.527 -0.017 0.000 0.320 148 F C -3.209 172.832 175.800 0.400 0.000 1.115 148 F CA -1.846 56.347 58.000 0.323 0.000 1.053 148 F CB 2.128 41.218 39.000 0.149 0.000 1.297 148 F HN 0.465 nan 8.300 nan 0.000 0.471 149 P HA 0.272 nan 4.420 nan 0.000 0.321 149 P C -0.981 176.332 177.300 0.020 0.000 1.304 149 P CA -0.244 62.481 63.100 -0.624 0.000 0.759 149 P CB 1.006 32.173 31.700 -0.888 0.000 1.385 150 E N 0.296 120.387 120.200 -0.182 0.000 2.383 150 E HA 0.226 4.567 4.350 -0.016 0.000 0.264 150 E C -1.726 174.815 176.600 -0.099 0.000 1.050 150 E CA -0.720 55.576 56.400 -0.173 0.000 0.896 150 E CB -0.173 29.297 29.700 -0.384 0.000 0.982 150 E HN 0.417 nan 8.360 nan 0.000 0.424 151 P HA 0.358 nan 4.420 nan 0.000 0.295 151 P C -0.787 176.469 177.300 -0.074 0.000 1.303 151 P CA -0.635 62.446 63.100 -0.032 0.000 0.907 151 P CB 1.248 32.907 31.700 -0.068 0.000 1.322 152 V N -3.253 116.551 119.914 -0.184 0.000 3.177 152 V HA 0.978 5.088 4.120 -0.016 0.000 0.319 152 V C -0.580 175.412 176.094 -0.170 0.000 1.125 152 V CA -0.651 61.499 62.300 -0.250 0.000 1.029 152 V CB 1.230 32.740 31.823 -0.523 0.000 1.119 152 V HN 0.866 nan 8.190 nan 0.000 0.452 153 T N -0.803 113.661 114.554 -0.151 0.000 3.032 153 T HA 0.771 5.111 4.350 -0.016 0.000 0.312 153 T C -0.720 173.905 174.700 -0.124 0.000 1.078 153 T CA -0.537 61.496 62.100 -0.112 0.000 1.028 153 T CB 1.073 69.888 68.868 -0.089 0.000 1.091 153 T HN 0.858 nan 8.240 nan 0.000 0.457 163 S N -0.781 114.942 115.700 0.039 0.000 3.380 163 S HA -0.148 4.313 4.470 -0.016 0.000 0.300 163 S C 1.285 175.902 174.600 0.028 0.000 1.255 163 S CA 1.943 60.152 58.200 0.015 0.000 0.963 163 S CB -1.396 61.807 63.200 0.005 0.000 1.106 163 S HN 1.112 nan 8.310 nan 0.000 0.629 164 G N -0.792 108.042 108.800 0.057 0.000 2.316 164 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.203 164 G HA3 -0.262 3.688 3.960 -0.016 0.000 0.203 164 G C 0.858 175.787 174.900 0.047 0.000 0.999 164 G CA 0.624 45.753 45.100 0.048 0.000 0.649 164 G HN 0.673 nan 8.290 nan 0.000 0.489 165 S N -0.096 115.636 115.700 0.052 0.000 2.380 165 S HA -0.071 4.389 4.470 -0.016 0.000 0.229 165 S C 1.137 175.764 174.600 0.045 0.000 1.050 165 S CA 1.391 59.619 58.200 0.047 0.000 1.100 165 S CB -0.211 63.023 63.200 0.057 0.000 0.984 165 S HN 0.479 nan 8.310 nan 0.000 0.434 166 L N 1.730 122.994 121.223 0.068 0.000 2.257 166 L HA 0.401 4.732 4.340 -0.016 0.000 0.290 166 L C 0.041 176.939 176.870 0.048 0.000 1.044 166 L CA -0.502 54.364 54.840 0.042 0.000 0.810 166 L CB 1.323 43.405 42.059 0.037 0.000 1.193 166 L HN 0.251 nan 8.230 nan 0.000 0.425 170 G N 0.693 109.393 108.800 -0.165 0.000 2.341 170 G HA2 -0.168 3.783 3.960 -0.016 0.000 0.292 170 G HA3 -0.168 3.783 3.960 -0.016 0.000 0.292 170 G C 0.041 174.787 174.900 -0.257 0.000 1.021 170 G CA 0.280 45.266 45.100 -0.189 0.000 0.905 170 G HN 1.448 nan 8.290 nan 0.000 0.508 171 V N 0.136 119.855 119.914 -0.325 0.000 2.481 171 V HA 0.594 4.704 4.120 -0.016 0.000 0.286 171 V C 0.183 176.027 176.094 -0.416 0.000 1.042 171 V CA -0.560 61.570 62.300 -0.283 0.000 0.928 171 V CB 1.549 33.299 31.823 -0.122 0.000 0.986 171 V HN 0.457 nan 8.190 nan 0.000 0.462 172 H N 1.167 120.156 119.070 -0.136 0.000 2.823 172 H HA 0.514 5.061 4.556 -0.016 0.000 0.332 172 H C -0.258 174.832 175.328 -0.396 0.000 0.980 172 H CA -0.315 55.551 56.048 -0.304 0.000 1.286 172 H CB 1.597 31.133 29.762 -0.376 0.000 1.541 172 H HN 0.626 nan 8.280 nan 0.000 0.521 173 T N 3.922 118.305 114.554 -0.285 0.000 2.867 173 T HA 0.414 4.755 4.350 -0.016 0.000 0.282 173 T C -0.413 174.033 174.700 -0.424 0.000 1.000 173 T CA -0.539 61.436 62.100 -0.209 0.000 1.042 173 T CB 0.530 69.379 68.868 -0.033 0.000 0.973 173 T HN 0.208 nan 8.240 nan 0.000 0.465 174 F N 1.838 121.858 119.950 0.116 0.000 2.497 174 F HA 0.519 5.036 4.527 -0.016 0.000 0.331 174 F C -1.979 173.876 175.800 0.091 0.000 1.060 174 F CA -2.740 55.318 58.000 0.096 0.000 0.989 174 F CB 0.232 39.285 39.000 0.089 0.000 1.245 174 F HN 0.305 nan 8.300 nan 0.000 0.486 175 P HA 0.169 nan 4.420 nan 0.000 0.266 175 P C -0.808 176.611 177.300 0.199 0.000 1.195 175 P CA -0.233 62.977 63.100 0.183 0.000 0.768 175 P CB 0.365 32.159 31.700 0.156 0.000 0.838 176 A N 2.684 125.613 122.820 0.181 0.000 2.406 176 A HA 0.466 4.776 4.320 -0.016 0.000 0.243 176 A C 0.385 178.096 177.584 0.211 0.000 1.082 176 A CA 0.001 52.166 52.037 0.213 0.000 0.786 176 A CB -0.152 18.963 19.000 0.191 0.000 1.029 176 A HN 0.472 nan 8.150 nan 0.000 0.495 181 Q N 3.008 122.723 119.800 -0.142 0.000 2.454 181 Q HA 0.560 4.890 4.340 -0.016 0.000 0.255 181 Q C -0.222 175.712 176.000 -0.109 0.000 1.034 181 Q CA -0.105 55.645 55.803 -0.088 0.000 0.736 181 Q CB 1.631 30.339 28.738 -0.049 0.000 1.210 181 Q HN 0.672 nan 8.270 nan 0.000 0.500 182 S N 3.176 118.816 115.700 -0.101 0.000 3.572 182 S HA -0.193 4.267 4.470 -0.016 0.000 0.394 182 S C 0.074 174.588 174.600 -0.143 0.000 0.923 182 S CA 1.032 59.172 58.200 -0.101 0.000 1.291 182 S CB -0.796 62.361 63.200 -0.071 0.000 0.914 182 S HN 0.787 nan 8.310 nan 0.000 0.545 183 D N -1.845 118.440 120.400 -0.191 0.000 2.495 183 D HA -0.191 4.439 4.640 -0.016 0.000 0.175 183 D C 0.022 176.107 176.300 -0.359 0.000 1.040 183 D CA 2.064 55.899 54.000 -0.275 0.000 1.049 183 D CB -0.663 39.981 40.800 -0.260 0.000 1.105 183 D HN 0.630 nan 8.370 nan 0.000 0.457 184 L N 0.198 121.252 121.223 -0.282 0.000 2.354 184 L HA 0.491 4.821 4.340 -0.016 0.000 0.269 184 L C 0.052 176.741 176.870 -0.302 0.000 1.005 184 L CA -0.975 53.715 54.840 -0.250 0.000 0.819 184 L CB 1.185 43.169 42.059 -0.126 0.000 1.311 184 L HN -0.160 nan 8.230 nan 0.000 0.423 185 Y N 0.419 120.557 120.300 -0.271 0.000 2.300 185 Y HA 0.423 4.963 4.550 -0.017 0.000 0.328 185 Y C 0.574 176.173 175.900 -0.501 0.000 1.270 185 Y CA 0.018 57.856 58.100 -0.437 0.000 1.352 185 Y CB 1.489 39.492 38.460 -0.761 0.000 1.286 185 Y HN 0.421 nan 8.280 nan 0.000 0.536 186 T N 3.639 118.179 114.554 -0.024 0.000 3.041 186 T HA 0.600 4.940 4.350 -0.016 0.000 0.321 186 T C -1.404 173.425 174.700 0.215 0.000 1.184 186 T CA -0.738 61.432 62.100 0.117 0.000 1.050 186 T CB 1.123 70.044 68.868 0.089 0.000 1.159 186 T HN 0.546 nan 8.240 nan 0.000 0.469 187 L N 0.440 121.843 121.223 0.299 0.000 2.357 187 L HA 1.065 5.395 4.340 -0.016 0.000 0.244 187 L C -0.552 176.460 176.870 0.237 0.000 1.115 187 L CA -0.805 54.194 54.840 0.265 0.000 0.919 187 L CB 1.631 43.867 42.059 0.295 0.000 1.532 187 L HN 0.725 nan 8.230 nan 0.000 0.416 188 T N -2.664 112.057 114.554 0.280 0.000 2.843 188 T HA 0.776 5.116 4.350 -0.016 0.000 0.302 188 T C -0.807 174.163 174.700 0.450 0.000 1.232 188 T CA -0.417 61.861 62.100 0.296 0.000 1.009 188 T CB 1.236 70.241 68.868 0.229 0.000 1.254 188 T HN 0.968 nan 8.240 nan 0.000 0.504 189 S N 0.226 116.169 115.700 0.404 0.000 2.540 189 S HA 0.789 5.250 4.470 -0.016 0.000 0.275 189 S C -0.533 174.403 174.600 0.559 0.000 1.123 189 S CA -0.289 58.189 58.200 0.464 0.000 0.907 189 S CB 1.386 64.813 63.200 0.379 0.000 1.081 189 S HN 1.361 nan 8.310 nan 0.000 0.476 190 S N 2.366 118.347 115.700 0.468 0.000 2.759 190 S HA 0.926 5.387 4.470 -0.016 0.000 0.310 190 S C -0.753 173.775 174.600 -0.120 0.000 1.123 190 S CA -0.694 57.649 58.200 0.238 0.000 0.959 190 S CB 1.492 64.838 63.200 0.244 0.000 1.172 190 S HN 1.500 nan 8.310 nan 0.000 0.539 191 V N 0.515 120.182 119.914 -0.412 0.000 2.903 191 V HA 0.538 4.649 4.120 -0.016 0.000 0.289 191 V C -1.629 174.208 176.094 -0.427 0.000 1.355 191 V CA -0.214 61.721 62.300 -0.609 0.000 0.953 191 V CB 1.926 32.920 31.823 -1.382 0.000 1.102 191 V HN 1.150 nan 8.190 nan 0.000 0.435 192 T N 6.269 120.668 114.554 -0.258 0.000 2.788 192 T HA 0.607 4.947 4.350 -0.016 0.000 0.296 192 T C -0.198 174.409 174.700 -0.156 0.000 1.009 192 T CA 0.011 62.008 62.100 -0.171 0.000 0.949 192 T CB 1.114 69.940 68.868 -0.070 0.000 0.946 192 T HN 1.209 nan 8.240 nan 0.000 0.453 193 V N 2.186 122.004 119.914 -0.160 0.000 3.267 193 V HA 0.889 5.000 4.120 -0.016 0.000 0.317 193 V C -2.838 173.231 176.094 -0.041 0.000 1.131 193 V CA -2.985 59.257 62.300 -0.096 0.000 1.031 193 V CB 1.562 33.330 31.823 -0.092 0.000 1.159 193 V HN 0.454 nan 8.190 nan 0.000 0.454 194 P HA 0.439 nan 4.420 nan 0.000 0.278 194 P C 0.473 177.809 177.300 0.060 0.000 1.258 194 P CA -0.299 62.813 63.100 0.021 0.000 0.811 194 P CB 1.193 32.905 31.700 0.020 0.000 1.063 195 S N -0.082 115.655 115.700 0.062 0.000 2.343 195 S HA -0.094 4.366 4.470 -0.016 0.000 0.219 195 S C 1.170 175.832 174.600 0.104 0.000 1.033 195 S CA 1.401 59.656 58.200 0.092 0.000 1.014 195 S CB -1.045 62.194 63.200 0.064 0.000 0.915 195 S HN 0.778 nan 8.310 nan 0.000 0.435 199 W N 2.420 123.722 121.300 0.005 0.000 3.372 199 W HA 0.659 5.309 4.660 -0.016 0.000 0.315 199 W C -2.901 173.625 176.519 0.012 0.000 1.223 199 W CA -1.510 55.842 57.345 0.011 0.000 1.202 199 W CB 1.707 31.172 29.460 0.009 0.000 1.367 199 W HN -0.085 nan 8.180 nan 0.000 0.531 203 Q N 2.569 122.384 119.800 0.026 0.000 2.316 203 Q HA 0.499 4.829 4.340 -0.016 0.000 0.264 203 Q C -0.481 175.616 176.000 0.161 0.000 0.987 203 Q CA -0.378 55.471 55.803 0.077 0.000 0.852 203 Q CB 1.672 30.468 28.738 0.097 0.000 1.287 203 Q HN 0.544 nan 8.270 nan 0.000 0.448 204 T N -1.257 113.380 114.554 0.137 0.000 2.940 204 T HA 0.256 4.597 4.350 -0.016 0.000 0.309 204 T C 0.019 174.894 174.700 0.291 0.000 1.056 204 T CA -0.458 61.769 62.100 0.212 0.000 1.137 204 T CB 0.419 69.370 68.868 0.139 0.000 0.976 204 T HN 0.292 nan 8.240 nan 0.000 0.547 205 V N 3.940 124.091 119.914 0.395 0.000 2.443 205 V HA 0.507 4.618 4.120 -0.016 0.000 0.293 205 V C 0.355 176.653 176.094 0.341 0.000 1.021 205 V CA -0.692 61.804 62.300 0.327 0.000 0.848 205 V CB 1.774 33.728 31.823 0.219 0.000 0.998 205 V HN 1.219 nan 8.190 nan 0.000 0.424 209 N N 1.209 119.668 118.700 -0.403 0.000 2.417 209 N HA 0.680 5.411 4.740 -0.016 0.000 0.274 209 N C -1.111 174.252 175.510 -0.246 0.000 0.987 209 N CA -0.619 52.288 53.050 -0.238 0.000 0.912 209 N CB 2.179 40.572 38.487 -0.155 0.000 1.177 209 N HN 0.641 nan 8.380 nan 0.000 0.490 210 V N 1.473 121.269 119.914 -0.197 0.000 2.443 210 V HA 0.669 4.780 4.120 -0.016 0.000 0.293 210 V C -0.489 175.524 176.094 -0.135 0.000 1.021 210 V CA -0.730 61.459 62.300 -0.184 0.000 0.848 210 V CB 1.305 33.009 31.823 -0.198 0.000 0.998 210 V HN 0.794 nan 8.190 nan 0.000 0.424 211 A N 3.431 126.178 122.820 -0.122 0.000 2.318 211 A HA 0.691 5.001 4.320 -0.016 0.000 0.324 211 A C -0.535 177.004 177.584 -0.075 0.000 1.170 211 A CA -0.452 51.532 52.037 -0.088 0.000 0.810 211 A CB 0.610 19.558 19.000 -0.088 0.000 1.198 211 A HN 0.949 nan 8.150 nan 0.000 0.484 212 H N 5.264 124.244 119.070 -0.151 0.000 2.736 212 H HA 0.252 4.798 4.556 -0.016 0.000 0.271 212 H C -2.103 173.170 175.328 -0.093 0.000 1.184 212 H CA -1.853 54.101 56.048 -0.155 0.000 1.378 212 H CB 1.458 31.124 29.762 -0.159 0.000 1.428 212 H HN 0.389 nan 8.280 nan 0.000 0.500 213 P HA -0.292 nan 4.420 nan 0.000 0.216 213 P C 1.379 178.475 177.300 -0.339 0.000 1.151 213 P CA 2.622 65.537 63.100 -0.309 0.000 0.953 213 P CB -0.071 31.459 31.700 -0.284 0.000 0.789 214 A N -0.505 121.991 122.820 -0.540 0.000 2.024 214 A HA -0.182 4.128 4.320 -0.016 0.000 0.220 214 A C 2.197 179.734 177.584 -0.078 0.000 1.164 214 A CA 2.466 54.337 52.037 -0.275 0.000 0.643 214 A CB -1.398 17.455 19.000 -0.245 0.000 0.806 214 A HN 0.433 nan 8.150 nan 0.000 0.451 215 S N -2.217 113.487 115.700 0.007 0.000 2.556 215 S HA 0.227 4.687 4.470 -0.016 0.000 0.216 215 S C 0.701 175.343 174.600 0.069 0.000 0.970 215 S CA 0.772 59.065 58.200 0.156 0.000 0.912 215 S CB -0.266 63.140 63.200 0.344 0.000 0.790 215 S HN 0.837 nan 8.310 nan 0.000 0.504 216 S N 1.170 116.870 115.700 -0.000 0.000 3.561 216 S HA -0.153 4.307 4.470 -0.016 0.000 0.318 216 S C 0.440 175.042 174.600 0.005 0.000 1.181 216 S CA 1.067 59.259 58.200 -0.014 0.000 0.916 216 S CB -2.706 60.489 63.200 -0.007 0.000 0.966 216 S HN 1.149 nan 8.310 nan 0.000 0.550 217 T N -1.223 113.349 114.554 0.031 0.000 2.952 217 T HA 0.748 5.088 4.350 -0.016 0.000 0.286 217 T C -0.743 173.959 174.700 0.003 0.000 1.024 217 T CA -0.713 61.403 62.100 0.027 0.000 1.029 217 T CB 2.430 71.329 68.868 0.052 0.000 1.094 217 T HN 0.426 nan 8.240 nan 0.000 0.515 218 K N 1.418 121.808 120.400 -0.016 0.000 2.582 218 K HA 0.522 4.832 4.320 -0.016 0.000 0.259 218 K C -2.146 174.426 176.600 -0.046 0.000 0.973 218 K CA -0.736 55.527 56.287 -0.039 0.000 0.880 218 K CB 1.816 34.289 32.500 -0.045 0.000 1.310 218 K HN 0.601 nan 8.250 nan 0.000 0.443 219 V N 2.102 121.977 119.914 -0.066 0.000 2.864 219 V HA 0.536 4.647 4.120 -0.016 0.000 0.314 219 V C -0.809 175.233 176.094 -0.087 0.000 1.073 219 V CA -0.848 61.411 62.300 -0.068 0.000 0.956 219 V CB 2.059 33.836 31.823 -0.078 0.000 1.023 219 V HN 0.776 nan 8.190 nan 0.000 0.435 220 D N 1.796 122.154 120.400 -0.071 0.000 2.481 220 D HA 0.576 5.206 4.640 -0.016 0.000 0.244 220 D C -0.772 175.492 176.300 -0.059 0.000 1.057 220 D CA -0.601 53.352 54.000 -0.080 0.000 0.848 220 D CB 2.602 43.371 40.800 -0.052 0.000 1.388 220 D HN 0.407 nan 8.370 nan 0.000 0.475 221 K N 1.190 121.548 120.400 -0.071 0.000 2.535 221 K HA 0.200 4.510 4.320 -0.016 0.000 0.253 221 K C -0.633 175.986 176.600 0.031 0.000 0.953 221 K CA -0.672 55.604 56.287 -0.019 0.000 0.863 221 K CB 1.267 33.751 32.500 -0.027 0.000 1.111 221 K HN 0.129 nan 8.250 nan 0.000 0.431 222 K N 5.289 125.732 120.400 0.072 0.000 2.416 222 K HA 0.157 4.467 4.320 -0.016 0.000 0.283 222 K C -0.176 176.535 176.600 0.184 0.000 1.037 222 K CA -0.113 56.254 56.287 0.132 0.000 0.995 222 K CB 0.406 32.975 32.500 0.116 0.000 0.938 222 K HN 0.582 nan 8.250 nan 0.000 0.475 227 P HA 0.263 nan 4.420 nan 0.000 0.269 227 P C 0.059 177.442 177.300 0.138 0.000 1.211 227 P CA 0.020 63.234 63.100 0.190 0.000 0.781 227 P CB 0.379 32.035 31.700 -0.072 0.000 0.877 228 R N 0.000 120.582 120.500 0.136 0.000 2.786 228 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 228 R CA 0.000 56.154 56.100 0.090 0.000 0.921 228 R CB 0.000 30.351 30.300 0.084 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535