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 1uv6_1_D DATA FIRST_RESID 1 DATA SEQUENCE LDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.857 176.870 -0.022 0.000 1.165 1 L CA 0.000 54.842 54.840 0.003 0.000 0.813 1 L CB 0.000 42.072 42.059 0.022 0.000 0.961 2 D N 1.269 121.640 120.400 -0.049 0.000 2.478 2 D HA 0.336 4.976 4.640 0.000 0.000 0.263 2 D C 1.007 177.237 176.300 -0.116 0.000 1.153 2 D CA -0.591 53.374 54.000 -0.057 0.000 1.038 2 D CB 1.058 41.834 40.800 -0.040 0.000 1.120 2 D HN 0.265 nan 8.370 nan 0.000 0.564 3 R N -0.486 119.954 120.500 -0.101 0.000 2.103 3 R HA -0.150 4.190 4.340 0.000 0.000 0.242 3 R C 2.090 178.312 176.300 -0.129 0.000 1.142 3 R CA 1.942 57.963 56.100 -0.132 0.000 0.960 3 R CB -0.580 29.672 30.300 -0.080 0.000 0.858 3 R HN 0.616 nan 8.270 nan 0.000 0.439 4 A N 1.104 123.872 122.820 -0.088 0.000 1.902 4 A HA -0.195 4.126 4.320 0.000 0.000 0.217 4 A C 1.583 179.136 177.584 -0.052 0.000 1.181 4 A CA 1.826 53.824 52.037 -0.066 0.000 0.623 4 A CB -0.396 18.565 19.000 -0.065 0.000 0.818 4 A HN 0.217 nan 8.150 nan 0.000 0.443 5 D N 0.046 120.402 120.400 -0.073 0.000 2.097 5 D HA -0.116 4.524 4.640 0.000 0.000 0.195 5 D C 1.862 178.131 176.300 -0.051 0.000 0.989 5 D CA 1.232 55.209 54.000 -0.037 0.000 0.827 5 D CB -0.370 40.397 40.800 -0.054 0.000 0.966 5 D HN 0.520 nan 8.370 nan 0.000 0.456 6 I N 0.453 120.896 120.570 -0.211 0.000 2.226 6 I HA -0.242 3.929 4.170 0.000 0.000 0.245 6 I C 2.358 178.332 176.117 -0.237 0.000 1.100 6 I CA 0.758 61.828 61.300 -0.384 0.000 1.374 6 I CB -0.096 37.398 38.000 -0.843 0.000 1.057 6 I HN -0.043 nan 8.210 nan 0.000 0.413 7 L N -0.998 120.131 121.223 -0.156 0.000 2.156 7 L HA -0.209 4.131 4.340 0.000 0.000 0.208 7 L C 2.564 179.434 176.870 -0.000 0.000 1.095 7 L CA 1.015 55.807 54.840 -0.080 0.000 0.770 7 L CB -0.627 41.397 42.059 -0.060 0.000 0.914 7 L HN 0.227 nan 8.230 nan 0.000 0.439 8 Y N 1.356 121.602 120.300 -0.090 0.000 2.114 8 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 8 Y C 2.471 178.343 175.900 -0.047 0.000 1.143 8 Y CA 1.788 59.853 58.100 -0.059 0.000 1.135 8 Y CB -0.256 38.171 38.460 -0.055 0.000 0.980 8 Y HN 0.209 nan 8.280 nan 0.000 0.499 9 N N 0.584 119.259 118.700 -0.042 0.000 2.104 9 N HA -0.201 4.539 4.740 0.000 0.000 0.190 9 N C 2.019 177.460 175.510 -0.116 0.000 1.024 9 N CA 1.980 54.963 53.050 -0.112 0.000 0.853 9 N CB -0.554 37.927 38.487 -0.009 0.000 1.008 9 N HN 0.465 nan 8.380 nan 0.000 0.424 10 I N 0.751 121.277 120.570 -0.074 0.000 2.179 10 I HA -0.225 3.945 4.170 0.000 0.000 0.242 10 I C 2.628 178.713 176.117 -0.054 0.000 1.088 10 I CA 0.878 62.157 61.300 -0.035 0.000 1.357 10 I CB -0.138 37.853 38.000 -0.016 0.000 1.051 10 I HN 0.103 nan 8.210 nan 0.000 0.409 11 R N 0.419 120.868 120.500 -0.085 0.000 2.081 11 R HA -0.196 4.144 4.340 0.000 0.000 0.235 11 R C 2.328 178.551 176.300 -0.130 0.000 1.131 11 R CA 1.361 57.409 56.100 -0.087 0.000 0.960 11 R CB 0.004 30.259 30.300 -0.076 0.000 0.856 11 R HN 0.325 nan 8.270 nan 0.000 0.436 12 Q N -0.766 118.889 119.800 -0.241 0.000 2.172 12 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 12 Q C 1.668 177.582 176.000 -0.143 0.000 0.964 12 Q CA 1.986 57.631 55.803 -0.264 0.000 0.855 12 Q CB 0.410 28.850 28.738 -0.497 0.000 0.918 12 Q HN 0.551 nan 8.270 nan 0.000 0.444 13 T N -4.632 109.859 114.554 -0.105 0.000 3.004 13 T HA 0.195 4.545 4.350 0.000 0.000 0.266 13 T C 0.811 175.504 174.700 -0.013 0.000 0.986 13 T CA -0.085 61.985 62.100 -0.051 0.000 0.902 13 T CB 0.381 69.226 68.868 -0.038 0.000 1.118 13 T HN -0.031 nan 8.240 nan 0.000 0.522 14 S N 1.727 117.424 115.700 -0.005 0.000 2.564 14 S HA 0.343 4.813 4.470 0.000 0.000 0.278 14 S C 0.062 174.685 174.600 0.040 0.000 1.333 14 S CA -0.599 57.623 58.200 0.036 0.000 1.048 14 S CB 0.128 63.360 63.200 0.053 0.000 0.900 14 S HN 0.342 nan 8.310 nan 0.000 0.505 15 R N 4.599 125.137 120.500 0.064 0.000 2.505 15 R HA 0.235 4.575 4.340 0.000 0.000 0.284 15 R C -2.101 174.274 176.300 0.125 0.000 1.324 15 R CA -1.799 54.341 56.100 0.066 0.000 1.432 15 R CB 0.989 31.313 30.300 0.039 0.000 1.107 15 R HN 0.578 nan 8.270 nan 0.000 0.587 16 P HA -0.150 nan 4.420 nan 0.000 0.226 16 P C 0.293 177.743 177.300 0.250 0.000 1.146 16 P CA 1.171 64.384 63.100 0.188 0.000 0.773 16 P CB 0.315 32.071 31.700 0.092 0.000 0.772 17 D N -1.003 119.517 120.400 0.200 0.000 2.349 17 D HA 0.023 4.663 4.640 0.000 0.000 0.214 17 D C 0.330 176.775 176.300 0.243 0.000 1.063 17 D CA 0.007 54.133 54.000 0.211 0.000 0.847 17 D CB -0.107 40.763 40.800 0.117 0.000 0.933 17 D HN 0.019 nan 8.370 nan 0.000 0.513 18 V N 2.429 122.449 119.914 0.178 0.000 2.311 18 V HA 0.215 4.335 4.120 0.000 0.000 0.275 18 V C 0.439 176.292 176.094 -0.403 0.000 1.022 18 V CA -1.120 61.165 62.300 -0.024 0.000 0.830 18 V CB 1.582 33.385 31.823 -0.033 0.000 1.012 18 V HN 0.130 nan 8.190 nan 0.000 0.452 19 I N 8.409 128.611 120.570 -0.613 0.000 2.742 19 I HA 0.145 4.315 4.170 0.000 0.000 0.287 19 I C -1.405 174.195 176.117 -0.861 0.000 1.186 19 I CA -1.056 59.446 61.300 -1.330 0.000 1.417 19 I CB 1.237 38.741 38.000 -0.826 0.000 1.377 19 I HN 0.475 nan 8.210 nan 0.000 0.556 20 P HA 0.067 nan 4.420 nan 0.000 0.220 20 P C -0.221 176.892 177.300 -0.312 0.000 1.806 20 P CA -0.224 62.629 63.100 -0.412 0.000 0.976 20 P CB -0.374 31.181 31.700 -0.241 0.000 1.952 21 T N 1.441 115.812 114.554 -0.305 0.000 2.888 21 T HA 0.048 4.398 4.350 0.000 0.000 0.301 21 T C 0.059 174.685 174.700 -0.123 0.000 1.001 21 T CA 0.589 62.568 62.100 -0.201 0.000 1.147 21 T CB 0.150 68.910 68.868 -0.180 0.000 0.931 21 T HN 0.255 nan 8.240 nan 0.000 0.541 22 Q N 4.029 123.777 119.800 -0.086 0.000 2.325 22 Q HA 0.438 4.778 4.340 0.000 0.000 0.262 22 Q C 0.514 176.487 176.000 -0.045 0.000 0.968 22 Q CA -0.638 55.132 55.803 -0.055 0.000 0.877 22 Q CB 0.529 29.243 28.738 -0.039 0.000 1.253 22 Q HN 0.674 nan 8.270 nan 0.000 0.448 23 R N 1.872 122.349 120.500 -0.038 0.000 3.815 23 R HA -0.248 4.092 4.340 0.000 0.000 0.470 23 R C -0.332 175.951 176.300 -0.029 0.000 0.241 23 R CA 1.737 57.820 56.100 -0.028 0.000 1.481 23 R CB -1.041 29.247 30.300 -0.020 0.000 0.988 23 R HN 0.776 nan 8.270 nan 0.000 0.570 24 D N 1.461 121.848 120.400 -0.020 0.000 2.324 24 D HA 0.029 4.669 4.640 0.000 0.000 0.235 24 D C 0.630 176.918 176.300 -0.019 0.000 1.095 24 D CA 0.456 54.447 54.000 -0.015 0.000 0.871 24 D CB -0.206 40.590 40.800 -0.006 0.000 0.906 24 D HN 0.150 nan 8.370 nan 0.000 0.522 25 R N 1.364 121.846 120.500 -0.029 0.000 2.368 25 R HA 0.364 4.704 4.340 0.000 0.000 0.302 25 R C -2.648 173.625 176.300 -0.045 0.000 1.002 25 R CA -1.442 54.641 56.100 -0.028 0.000 0.929 25 R CB 1.179 31.466 30.300 -0.021 0.000 1.073 25 R HN -0.204 nan 8.270 nan 0.000 0.464 26 P HA -0.006 nan 4.420 nan 0.000 0.272 26 P C -0.564 176.708 177.300 -0.046 0.000 1.223 26 P CA -0.349 62.720 63.100 -0.053 0.000 0.784 26 P CB 0.828 32.512 31.700 -0.027 0.000 0.923 27 V N 2.193 122.062 119.914 -0.075 0.000 2.439 27 V HA 0.203 4.323 4.120 0.000 0.000 0.271 27 V C 1.051 177.174 176.094 0.048 0.000 1.040 27 V CA -0.231 62.048 62.300 -0.035 0.000 1.002 27 V CB -0.071 31.678 31.823 -0.123 0.000 1.000 27 V HN 0.677 nan 8.190 nan 0.000 0.477 28 A N 6.198 129.068 122.820 0.084 0.000 2.410 28 A HA 0.515 4.835 4.320 0.000 0.000 0.292 28 A C -0.207 177.488 177.584 0.185 0.000 1.232 28 A CA -0.169 51.933 52.037 0.109 0.000 0.893 28 A CB -0.044 19.009 19.000 0.087 0.000 1.131 28 A HN 0.655 nan 8.150 nan 0.000 0.530 29 V N 3.998 124.022 119.914 0.183 0.000 2.347 29 V HA 0.406 4.526 4.120 0.000 0.000 0.280 29 V C 0.500 176.710 176.094 0.194 0.000 1.021 29 V CA -0.212 62.233 62.300 0.241 0.000 0.847 29 V CB 1.365 33.299 31.823 0.185 0.000 0.990 29 V HN 0.981 nan 8.190 nan 0.000 0.444 30 S N 4.908 120.734 115.700 0.210 0.000 2.508 30 S HA 0.818 5.288 4.470 0.000 0.000 0.284 30 S C -0.716 173.979 174.600 0.159 0.000 1.192 30 S CA -0.650 57.642 58.200 0.154 0.000 1.070 30 S CB 1.770 65.045 63.200 0.124 0.000 1.004 30 S HN 0.405 nan 8.310 nan 0.000 0.493 31 V N 2.146 122.133 119.914 0.121 0.000 2.656 31 V HA 0.852 4.972 4.120 0.000 0.000 0.307 31 V C -0.332 175.807 176.094 0.076 0.000 1.051 31 V CA -0.551 61.814 62.300 0.109 0.000 0.893 31 V CB 1.661 33.545 31.823 0.102 0.000 0.999 31 V HN 1.092 nan 8.190 nan 0.000 0.426 32 S N 5.491 121.233 115.700 0.070 0.000 2.649 32 S HA 0.605 5.075 4.470 0.000 0.000 0.274 32 S C -1.333 173.280 174.600 0.021 0.000 1.176 32 S CA -0.641 57.584 58.200 0.043 0.000 0.988 32 S CB 0.940 64.179 63.200 0.066 0.000 1.071 32 S HN 0.598 nan 8.310 nan 0.000 0.478 33 L N 4.858 126.031 121.223 -0.084 0.000 2.276 33 L HA 0.544 4.884 4.340 0.000 0.000 0.286 33 L C 0.064 176.773 176.870 -0.269 0.000 1.061 33 L CA -0.640 54.055 54.840 -0.241 0.000 0.807 33 L CB 1.031 42.702 42.059 -0.647 0.000 1.177 33 L HN 0.566 nan 8.230 nan 0.000 0.429 34 K N 4.655 124.974 120.400 -0.135 0.000 2.316 34 K HA 0.411 4.731 4.320 0.000 0.000 0.267 34 K C -0.865 175.620 176.600 -0.191 0.000 1.025 34 K CA -0.516 55.727 56.287 -0.074 0.000 0.896 34 K CB 1.331 33.930 32.500 0.165 0.000 1.124 34 K HN 0.206 nan 8.250 nan 0.000 0.451 35 F N 2.845 122.816 119.950 0.036 0.000 2.456 35 F HA 0.089 4.616 4.527 0.000 0.000 0.358 35 F C 1.672 177.568 175.800 0.160 0.000 1.095 35 F CA -0.419 57.641 58.000 0.100 0.000 1.216 35 F CB 0.507 39.517 39.000 0.017 0.000 1.125 35 F HN 0.367 nan 8.300 nan 0.000 0.549 36 I N 1.050 121.780 120.570 0.266 0.000 3.445 36 I HA 0.116 4.286 4.170 0.000 0.000 0.288 36 I C 0.474 176.597 176.117 0.011 0.000 1.198 36 I CA 0.685 62.017 61.300 0.053 0.000 1.417 36 I CB -0.570 37.345 38.000 -0.142 0.000 1.205 36 I HN 0.475 nan 8.210 nan 0.000 0.448 37 N N 0.145 118.960 118.700 0.192 0.000 2.598 37 N HA 0.474 5.214 4.740 0.000 0.000 0.263 37 N C -1.523 174.153 175.510 0.275 0.000 1.254 37 N CA -0.342 52.738 53.050 0.051 0.000 0.863 37 N CB 3.046 41.524 38.487 -0.016 0.000 1.586 37 N HN -0.152 nan 8.380 nan 0.000 0.491 38 I N 2.976 123.687 120.570 0.235 0.000 2.448 38 I HA 0.286 4.456 4.170 0.000 0.000 0.281 38 I C 0.964 177.157 176.117 0.127 0.000 1.027 38 I CA -0.266 61.076 61.300 0.071 0.000 1.111 38 I CB 1.728 39.626 38.000 -0.169 0.000 1.236 38 I HN 0.425 nan 8.210 nan 0.000 0.452 39 L N 4.109 125.385 121.223 0.088 0.000 2.357 39 L HA 0.332 4.672 4.340 0.000 0.000 0.211 39 L C 0.538 177.505 176.870 0.163 0.000 1.075 39 L CA 0.551 55.474 54.840 0.138 0.000 0.830 39 L CB 0.337 42.453 42.059 0.095 0.000 0.996 39 L HN 0.562 nan 8.230 nan 0.000 0.467 40 E N -0.554 119.701 120.200 0.092 0.000 2.352 40 E HA 0.539 4.889 4.350 0.000 0.000 0.280 40 E C -1.705 174.914 176.600 0.031 0.000 0.930 40 E CA -0.387 56.079 56.400 0.111 0.000 0.765 40 E CB 2.671 32.424 29.700 0.089 0.000 1.219 40 E HN -0.258 nan 8.360 nan 0.000 0.434 41 V N 3.569 123.538 119.914 0.092 0.000 2.888 41 V HA 0.561 4.681 4.120 0.000 0.000 0.309 41 V C -1.154 175.012 176.094 0.120 0.000 1.114 41 V CA -0.906 61.432 62.300 0.063 0.000 0.940 41 V CB 2.278 34.099 31.823 -0.004 0.000 1.021 41 V HN 0.687 nan 8.190 nan 0.000 0.426 42 N N 2.188 120.944 118.700 0.095 0.000 2.549 42 N HA 0.251 4.991 4.740 0.000 0.000 0.281 42 N C 0.400 175.953 175.510 0.073 0.000 1.084 42 N CA -0.333 52.767 53.050 0.084 0.000 0.862 42 N CB 2.306 40.833 38.487 0.066 0.000 1.333 42 N HN 0.860 nan 8.380 nan 0.000 0.523 43 E N 2.959 123.201 120.200 0.069 0.000 2.208 43 E HA 0.035 4.385 4.350 0.000 0.000 0.193 43 E C 1.154 177.777 176.600 0.038 0.000 0.988 43 E CA 0.809 57.237 56.400 0.048 0.000 0.828 43 E CB 0.296 30.020 29.700 0.040 0.000 0.763 43 E HN 0.678 nan 8.360 nan 0.000 0.478 44 I N 0.420 121.013 120.570 0.040 0.000 2.233 44 I HA -0.194 3.976 4.170 0.000 0.000 0.243 44 I C 2.524 178.660 176.117 0.032 0.000 1.093 44 I CA 1.609 62.928 61.300 0.032 0.000 1.380 44 I CB -0.137 37.882 38.000 0.031 0.000 1.067 44 I HN 0.214 nan 8.210 nan 0.000 0.413 45 T N -2.804 111.772 114.554 0.038 0.000 3.100 45 T HA 0.067 4.417 4.350 0.000 0.000 0.253 45 T C 0.801 175.527 174.700 0.043 0.000 1.118 45 T CA -0.112 62.010 62.100 0.037 0.000 1.058 45 T CB -0.223 68.667 68.868 0.036 0.000 0.953 45 T HN 0.261 nan 8.240 nan 0.000 0.515 46 N N 2.099 120.828 118.700 0.048 0.000 2.714 46 N HA -0.126 4.614 4.740 0.000 0.000 0.253 46 N C -0.975 174.577 175.510 0.070 0.000 1.024 46 N CA 0.832 53.915 53.050 0.056 0.000 0.726 46 N CB -1.138 37.378 38.487 0.049 0.000 0.908 46 N HN 0.766 nan 8.380 nan 0.000 0.542 47 E N -0.675 119.568 120.200 0.071 0.000 2.288 47 E HA 0.690 5.040 4.350 0.000 0.000 0.268 47 E C -0.758 175.890 176.600 0.080 0.000 0.885 47 E CA -0.796 55.650 56.400 0.077 0.000 0.767 47 E CB 2.842 32.575 29.700 0.055 0.000 1.220 47 E HN -0.021 nan 8.360 nan 0.000 0.427 48 V N 1.847 121.819 119.914 0.097 0.000 2.925 48 V HA 0.339 4.459 4.120 0.000 0.000 0.311 48 V C -1.572 174.584 176.094 0.104 0.000 1.104 48 V CA -0.602 61.739 62.300 0.069 0.000 0.954 48 V CB 2.339 34.188 31.823 0.043 0.000 1.022 48 V HN 0.669 nan 8.190 nan 0.000 0.427 49 D N 3.234 123.667 120.400 0.056 0.000 2.629 49 D HA 0.680 5.320 4.640 0.000 0.000 0.250 49 D C -1.462 174.903 176.300 0.107 0.000 1.126 49 D CA -0.021 54.031 54.000 0.086 0.000 0.852 49 D CB 2.077 42.909 40.800 0.053 0.000 1.335 49 D HN 0.291 nan 8.370 nan 0.000 0.518 50 V N 3.229 123.275 119.914 0.221 0.000 2.932 50 V HA 0.438 4.558 4.120 0.000 0.000 0.307 50 V C -0.636 175.686 176.094 0.380 0.000 1.147 50 V CA -0.755 61.733 62.300 0.313 0.000 0.951 50 V CB 2.462 34.540 31.823 0.424 0.000 1.031 50 V HN 0.410 nan 8.190 nan 0.000 0.426 51 V N 5.450 125.570 119.914 0.343 0.000 2.448 51 V HA 0.716 4.836 4.120 0.000 0.000 0.295 51 V C -0.749 175.533 176.094 0.314 0.000 1.025 51 V CA -0.513 61.913 62.300 0.211 0.000 0.859 51 V CB 1.264 33.152 31.823 0.108 0.000 0.988 51 V HN 0.779 nan 8.190 nan 0.000 0.431 52 F N 1.707 121.724 119.950 0.111 0.000 2.631 52 F HA 0.799 5.326 4.527 0.000 0.000 0.308 52 F C -1.584 174.291 175.800 0.126 0.000 1.097 52 F CA -1.558 56.417 58.000 -0.041 0.000 0.952 52 F CB 1.230 40.041 39.000 -0.316 0.000 1.307 52 F HN 0.314 nan 8.300 nan 0.000 0.450 53 W N 2.462 123.774 121.300 0.021 0.000 2.331 53 W HA 0.433 5.093 4.660 0.000 0.000 0.306 53 W C -0.184 176.359 176.519 0.041 0.000 1.162 53 W CA -0.902 56.414 57.345 -0.049 0.000 1.232 53 W CB 1.131 30.562 29.460 -0.049 0.000 1.235 53 W HN 0.679 nan 8.180 nan 0.000 0.479 54 Q N 2.927 122.852 119.800 0.208 0.000 2.571 54 Q HA 0.085 4.425 4.340 0.000 0.000 0.222 54 Q C -0.010 176.028 176.000 0.064 0.000 1.167 54 Q CA -0.211 55.701 55.803 0.183 0.000 0.966 54 Q CB 0.499 29.356 28.738 0.199 0.000 1.274 54 Q HN 0.427 nan 8.270 nan 0.000 0.552 55 Q N 2.450 122.316 119.800 0.110 0.000 2.300 55 Q HA 0.094 4.434 4.340 0.000 0.000 0.262 55 Q C -1.052 175.016 176.000 0.114 0.000 1.109 55 Q CA 0.468 56.326 55.803 0.092 0.000 0.905 55 Q CB 0.517 29.328 28.738 0.122 0.000 1.280 55 Q HN 0.435 nan 8.270 nan 0.000 0.426 56 T N 2.897 117.536 114.554 0.141 0.000 2.792 56 T HA 0.417 4.767 4.350 0.000 0.000 0.280 56 T C -0.562 174.336 174.700 0.331 0.000 0.990 56 T CA -0.485 61.781 62.100 0.276 0.000 0.960 56 T CB 1.783 70.870 68.868 0.365 0.000 0.939 56 T HN 0.329 nan 8.240 nan 0.000 0.439 57 T N 3.526 118.291 114.554 0.353 0.000 2.916 57 T HA 0.716 5.066 4.350 0.000 0.000 0.298 57 T C -1.605 173.332 174.700 0.396 0.000 1.031 57 T CA -0.720 61.501 62.100 0.202 0.000 0.993 57 T CB 0.847 69.777 68.868 0.102 0.000 1.045 57 T HN 0.764 nan 8.240 nan 0.000 0.454 58 W N 1.278 122.645 121.300 0.111 0.000 2.895 58 W HA 0.785 5.445 4.660 0.000 0.000 0.377 58 W C -1.573 175.007 176.519 0.102 0.000 1.191 58 W CA -0.868 56.552 57.345 0.124 0.000 1.179 58 W CB 0.613 30.197 29.460 0.206 0.000 1.469 58 W HN 0.473 nan 8.180 nan 0.000 0.577 59 S N 1.190 117.072 115.700 0.303 0.000 2.472 59 S HA 0.426 4.896 4.470 0.000 0.000 0.303 59 S C -1.803 172.961 174.600 0.274 0.000 1.099 59 S CA -0.378 57.905 58.200 0.139 0.000 1.077 59 S CB 1.000 64.254 63.200 0.090 0.000 1.031 59 S HN 0.431 nan 8.310 nan 0.000 0.487 60 D N 2.007 122.503 120.400 0.160 0.000 2.402 60 D HA 0.242 4.882 4.640 0.000 0.000 0.252 60 D C 0.689 177.033 176.300 0.072 0.000 1.294 60 D CA -0.430 53.667 54.000 0.162 0.000 0.948 60 D CB 0.774 41.748 40.800 0.289 0.000 1.202 60 D HN 0.437 nan 8.370 nan 0.000 0.561 61 R N 1.071 121.592 120.500 0.035 0.000 2.189 61 R HA -0.079 4.261 4.340 0.000 0.000 0.223 61 R C 1.610 177.926 176.300 0.028 0.000 1.092 61 R CA 1.600 57.706 56.100 0.012 0.000 0.989 61 R CB 0.176 30.474 30.300 -0.004 0.000 0.876 61 R HN 0.465 nan 8.270 nan 0.000 0.457 62 T N -2.228 112.351 114.554 0.042 0.000 3.072 62 T HA 0.014 4.364 4.350 0.000 0.000 0.266 62 T C 1.679 176.430 174.700 0.084 0.000 1.127 62 T CA 0.486 62.615 62.100 0.050 0.000 1.107 62 T CB -0.004 68.887 68.868 0.038 0.000 0.910 62 T HN 0.172 nan 8.240 nan 0.000 0.513 63 L N 0.516 121.805 121.223 0.109 0.000 2.509 63 L HA 0.422 4.762 4.340 0.000 0.000 0.222 63 L C 1.781 178.805 176.870 0.257 0.000 1.123 63 L CA -0.277 54.665 54.840 0.171 0.000 0.856 63 L CB -0.554 41.608 42.059 0.172 0.000 0.985 63 L HN 0.293 nan 8.230 nan 0.000 0.456 64 A N 0.647 123.548 122.820 0.136 0.000 2.483 64 A HA 0.224 4.544 4.320 0.000 0.000 0.238 64 A C -0.748 176.965 177.584 0.215 0.000 1.070 64 A CA 0.010 52.077 52.037 0.050 0.000 0.770 64 A CB -0.139 18.828 19.000 -0.054 0.000 1.008 64 A HN 0.405 nan 8.150 nan 0.000 0.497 65 W N 0.617 121.914 121.300 -0.005 0.000 3.029 65 W HA 0.563 5.223 4.660 0.000 0.000 0.339 65 W C -0.731 175.784 176.519 -0.007 0.000 1.198 65 W CA -1.112 56.232 57.345 -0.001 0.000 1.148 65 W CB 0.735 30.198 29.460 0.005 0.000 1.451 65 W HN 0.678 nan 8.180 nan 0.000 0.564 66 N N 1.188 120.005 118.700 0.195 0.000 2.431 66 N HA 0.153 4.893 4.740 0.000 0.000 0.265 66 N C 0.722 176.327 175.510 0.159 0.000 1.184 66 N CA 0.260 53.359 53.050 0.082 0.000 0.943 66 N CB 0.769 39.307 38.487 0.086 0.000 1.080 66 N HN 0.572 nan 8.380 nan 0.000 0.477 67 S N 1.601 117.287 115.700 -0.024 0.000 2.618 67 S HA -0.002 4.468 4.470 0.000 0.000 0.242 67 S C 1.594 176.183 174.600 -0.018 0.000 0.972 67 S CA -0.217 58.004 58.200 0.036 0.000 1.004 67 S CB 0.092 63.222 63.200 -0.116 0.000 0.778 67 S HN 0.551 nan 8.310 nan 0.000 0.459 68 S N 2.036 117.699 115.700 -0.062 0.000 2.344 68 S HA -0.134 4.336 4.470 0.000 0.000 0.217 68 S C 0.604 174.910 174.600 -0.491 0.000 1.033 68 S CA 0.952 58.994 58.200 -0.262 0.000 1.017 68 S CB -0.514 62.546 63.200 -0.233 0.000 0.941 68 S HN 0.827 nan 8.310 nan 0.000 0.430 69 H N 0.420 119.530 119.070 0.066 0.000 2.355 69 H HA 0.646 5.202 4.556 0.000 0.000 0.232 69 H C -0.845 174.528 175.328 0.075 0.000 1.422 69 H CA -0.333 55.749 56.048 0.057 0.000 1.261 69 H CB 0.739 30.525 29.762 0.039 0.000 1.595 69 H HN 0.139 nan 8.280 nan 0.000 0.529 70 S N 0.807 116.601 115.700 0.156 0.000 2.607 70 S HA 0.369 4.839 4.470 0.000 0.000 0.273 70 S C -2.629 172.091 174.600 0.199 0.000 1.148 70 S CA -1.336 56.973 58.200 0.181 0.000 0.833 70 S CB 1.726 65.083 63.200 0.262 0.000 1.130 70 S HN 0.144 nan 8.310 nan 0.000 0.470 71 P HA 0.172 nan 4.420 nan 0.000 0.266 71 P C 0.099 177.607 177.300 0.347 0.000 1.195 71 P CA 0.113 63.334 63.100 0.202 0.000 0.768 71 P CB 0.380 32.160 31.700 0.133 0.000 0.838 72 D N 1.138 121.663 120.400 0.209 0.000 2.224 72 D HA -0.092 4.548 4.640 0.000 0.000 0.205 72 D C 0.050 176.479 176.300 0.216 0.000 0.965 72 D CA 1.434 55.515 54.000 0.135 0.000 0.852 72 D CB 0.421 41.245 40.800 0.039 0.000 0.947 72 D HN 0.415 nan 8.370 nan 0.000 0.494 73 Q N -0.795 119.185 119.800 0.300 0.000 2.418 73 Q HA 0.515 4.855 4.340 0.000 0.000 0.282 73 Q C -1.421 174.719 176.000 0.234 0.000 1.044 73 Q CA -1.021 54.954 55.803 0.286 0.000 0.813 73 Q CB 3.219 32.028 28.738 0.118 0.000 1.428 73 Q HN -0.018 nan 8.270 nan 0.000 0.402 74 V N -2.149 117.889 119.914 0.206 0.000 3.078 74 V HA 0.754 4.875 4.120 0.000 0.000 0.311 74 V C -0.683 175.437 176.094 0.043 0.000 1.138 74 V CA -0.767 61.567 62.300 0.057 0.000 1.007 74 V CB 2.183 33.968 31.823 -0.063 0.000 1.045 74 V HN 0.678 nan 8.190 nan 0.000 0.432 75 S N 1.459 117.164 115.700 0.007 0.000 2.480 75 S HA 0.799 5.270 4.470 0.000 0.000 0.286 75 S C -0.432 174.161 174.600 -0.011 0.000 1.180 75 S CA -0.474 57.726 58.200 -0.001 0.000 1.075 75 S CB 1.285 64.480 63.200 -0.009 0.000 0.996 75 S HN 0.836 nan 8.310 nan 0.000 0.487 76 V N 5.303 125.211 119.914 -0.009 0.000 2.638 76 V HA 0.405 4.525 4.120 0.000 0.000 0.306 76 V C -2.535 173.544 176.094 -0.026 0.000 1.052 76 V CA -2.360 59.931 62.300 -0.015 0.000 0.885 76 V CB 1.772 33.595 31.823 -0.000 0.000 0.999 76 V HN 0.591 nan 8.190 nan 0.000 0.424 77 P HA 0.163 nan 4.420 nan 0.000 0.265 77 P C 1.166 178.426 177.300 -0.066 0.000 1.193 77 P CA 0.008 63.081 63.100 -0.045 0.000 0.765 77 P CB 0.444 32.124 31.700 -0.033 0.000 0.823 78 I N 1.057 121.552 120.570 -0.125 0.000 2.567 78 I HA -0.213 3.957 4.170 0.000 0.000 0.257 78 I C 1.735 177.786 176.117 -0.111 0.000 1.184 78 I CA 1.748 62.939 61.300 -0.181 0.000 1.451 78 I CB -0.907 36.849 38.000 -0.407 0.000 1.089 78 I HN 0.250 nan 8.210 nan 0.000 0.441 79 S N 0.643 116.295 115.700 -0.080 0.000 2.442 79 S HA -0.095 4.375 4.470 0.000 0.000 0.236 79 S C 1.775 176.362 174.600 -0.022 0.000 1.007 79 S CA 1.330 59.501 58.200 -0.049 0.000 0.965 79 S CB -0.687 62.490 63.200 -0.038 0.000 0.773 79 S HN 0.547 nan 8.310 nan 0.000 0.504 80 S N 0.912 116.603 115.700 -0.014 0.000 2.575 80 S HA 0.464 4.934 4.470 0.000 0.000 0.215 80 S C 0.115 174.741 174.600 0.043 0.000 0.966 80 S CA -0.307 57.897 58.200 0.008 0.000 0.911 80 S CB -0.229 62.970 63.200 -0.002 0.000 0.780 80 S HN 0.443 nan 8.310 nan 0.000 0.514 81 L N -0.317 120.939 121.223 0.056 0.000 2.354 81 L HA 0.556 4.896 4.340 0.000 0.000 0.264 81 L C -0.745 176.226 176.870 0.168 0.000 1.008 81 L CA -1.048 53.879 54.840 0.145 0.000 0.819 81 L CB 1.252 43.419 42.059 0.179 0.000 1.339 81 L HN 0.279 nan 8.230 nan 0.000 0.420 82 W N 2.484 123.834 121.300 0.083 0.000 2.216 82 W HA 0.507 5.167 4.660 0.000 0.000 0.326 82 W C -1.114 175.407 176.519 0.003 0.000 1.319 82 W CA 0.011 57.370 57.345 0.024 0.000 1.213 82 W CB 0.771 30.234 29.460 0.005 0.000 1.171 82 W HN 0.094 nan 8.180 nan 0.000 0.557 83 V N 8.836 128.127 119.914 -1.039 0.000 2.709 83 V HA 0.370 4.490 4.120 0.000 0.000 0.308 83 V C -1.743 173.224 176.094 -1.878 0.000 1.062 83 V CA -2.132 59.440 62.300 -1.214 0.000 0.901 83 V CB 1.944 33.435 31.823 -0.554 0.000 1.003 83 V HN 0.484 nan 8.190 nan 0.000 0.425 84 P HA 0.105 nan 4.420 nan 0.000 0.268 84 P C -0.521 176.468 177.300 -0.518 0.000 1.205 84 P CA -0.046 62.356 63.100 -1.163 0.000 0.771 84 P CB 0.503 31.796 31.700 -0.678 0.000 0.858 85 D N 3.446 123.718 120.400 -0.214 0.000 2.934 85 D HA 0.056 4.696 4.640 0.000 0.000 0.237 85 D C 0.167 176.517 176.300 0.083 0.000 1.158 85 D CA -0.086 53.901 54.000 -0.020 0.000 0.971 85 D CB -0.755 40.124 40.800 0.132 0.000 1.123 85 D HN 0.265 nan 8.370 nan 0.000 0.467 86 L N 0.369 121.613 121.223 0.036 0.000 2.426 86 L HA 0.465 4.805 4.340 0.000 0.000 0.271 86 L C 0.609 177.540 176.870 0.103 0.000 1.169 86 L CA -0.385 54.525 54.840 0.118 0.000 0.836 86 L CB 0.828 42.949 42.059 0.103 0.000 1.112 86 L HN 0.293 nan 8.230 nan 0.000 0.465 87 A N 2.297 125.210 122.820 0.155 0.000 2.515 87 A HA 0.790 5.110 4.320 0.000 0.000 0.298 87 A C -0.708 176.992 177.584 0.193 0.000 1.059 87 A CA -0.563 51.504 52.037 0.050 0.000 0.698 87 A CB 1.651 20.521 19.000 -0.217 0.000 1.289 87 A HN 0.729 nan 8.150 nan 0.000 0.404 88 A N 0.957 123.882 122.820 0.175 0.000 2.310 88 A HA 0.548 4.868 4.320 0.000 0.000 0.300 88 A C 0.092 177.848 177.584 0.287 0.000 1.269 88 A CA -0.308 51.924 52.037 0.324 0.000 0.909 88 A CB -0.421 18.859 19.000 0.467 0.000 1.144 88 A HN 0.818 nan 8.150 nan 0.000 0.540 89 Y N 2.168 122.576 120.300 0.180 0.000 2.242 89 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 89 Y C 2.211 178.198 175.900 0.144 0.000 1.137 89 Y CA 2.066 60.274 58.100 0.180 0.000 1.181 89 Y CB -0.028 38.560 38.460 0.213 0.000 0.989 89 Y HN 0.831 nan 8.280 nan 0.000 0.527 90 N N 0.352 119.269 118.700 0.362 0.000 2.276 90 N HA 0.163 4.903 4.740 0.000 0.000 0.212 90 N C 0.117 175.805 175.510 0.296 0.000 1.127 90 N CA 0.398 53.617 53.050 0.282 0.000 0.834 90 N CB -0.187 38.445 38.487 0.242 0.000 1.014 90 N HN 0.075 nan 8.380 nan 0.000 0.491 91 A N 1.217 124.174 122.820 0.227 0.000 2.462 91 A HA 0.389 4.709 4.320 0.000 0.000 0.243 91 A C 1.113 178.636 177.584 -0.102 0.000 1.076 91 A CA -0.495 51.499 52.037 -0.072 0.000 0.773 91 A CB -0.077 18.828 19.000 -0.159 0.000 1.010 91 A HN 0.510 nan 8.150 nan 0.000 0.493 92 I N -0.160 120.307 120.570 -0.172 0.000 4.147 92 I HA 0.320 4.490 4.170 0.000 0.000 0.329 92 I C 0.311 176.350 176.117 -0.130 0.000 1.424 92 I CA 0.261 61.497 61.300 -0.106 0.000 1.127 92 I CB 0.041 38.011 38.000 -0.050 0.000 1.128 92 I HN 0.458 nan 8.210 nan 0.000 0.417 93 S N 0.892 116.480 115.700 -0.188 0.000 2.579 93 S HA 0.534 5.005 4.470 0.000 0.000 0.272 93 S C -0.670 173.829 174.600 -0.169 0.000 1.141 93 S CA -0.929 57.178 58.200 -0.155 0.000 0.843 93 S CB 1.747 64.863 63.200 -0.139 0.000 1.122 93 S HN 0.346 nan 8.310 nan 0.000 0.468 94 K N 0.646 120.968 120.400 -0.130 0.000 2.295 94 K HA 0.425 4.745 4.320 0.000 0.000 0.270 94 K C -2.640 173.897 176.600 -0.105 0.000 1.011 94 K CA -1.472 54.742 56.287 -0.121 0.000 0.953 94 K CB -0.534 31.903 32.500 -0.105 0.000 0.956 94 K HN 0.365 nan 8.250 nan 0.000 0.477 95 P HA -0.038 nan 4.420 nan 0.000 0.266 95 P C -0.940 176.320 177.300 -0.066 0.000 1.215 95 P CA 0.263 63.324 63.100 -0.064 0.000 0.763 95 P CB 0.511 32.196 31.700 -0.024 0.000 0.806 96 E N 2.981 123.137 120.200 -0.073 0.000 2.052 96 E HA 0.202 4.552 4.350 0.000 0.000 0.283 96 E C -0.632 175.926 176.600 -0.071 0.000 1.071 96 E CA -0.644 55.719 56.400 -0.062 0.000 0.851 96 E CB 0.480 30.148 29.700 -0.053 0.000 1.066 96 E HN 0.169 nan 8.360 nan 0.000 0.396 97 V N 7.282 127.164 119.914 -0.053 0.000 2.405 97 V HA 0.013 4.133 4.120 0.000 0.000 0.264 97 V C 1.267 177.335 176.094 -0.043 0.000 1.048 97 V CA 0.112 62.381 62.300 -0.052 0.000 0.966 97 V CB 0.776 32.591 31.823 -0.012 0.000 1.015 97 V HN 0.778 nan 8.190 nan 0.000 0.477 98 L N 3.776 124.967 121.223 -0.054 0.000 2.446 98 L HA 0.092 4.432 4.340 0.000 0.000 0.219 98 L C 1.239 178.088 176.870 -0.036 0.000 1.116 98 L CA 0.479 55.297 54.840 -0.036 0.000 0.844 98 L CB -0.309 41.737 42.059 -0.023 0.000 0.970 98 L HN 0.804 nan 8.230 nan 0.000 0.457 99 T N -3.185 111.339 114.554 -0.050 0.000 2.950 99 T HA 0.530 4.880 4.350 0.000 0.000 0.288 99 T C -2.554 172.129 174.700 -0.028 0.000 1.035 99 T CA -2.098 59.966 62.100 -0.059 0.000 1.028 99 T CB 1.155 69.951 68.868 -0.121 0.000 1.109 99 T HN -0.258 nan 8.240 nan 0.000 0.514 100 P HA 0.108 nan 4.420 nan 0.000 0.264 100 P C -0.244 177.074 177.300 0.031 0.000 1.183 100 P CA -0.106 62.990 63.100 -0.007 0.000 0.763 100 P CB 0.227 31.914 31.700 -0.021 0.000 0.807 101 Q N 2.595 122.417 119.800 0.036 0.000 3.150 101 Q HA 0.261 4.601 4.340 0.000 0.000 0.297 101 Q C -0.450 175.552 176.000 0.004 0.000 1.382 101 Q CA 0.082 55.923 55.803 0.064 0.000 1.059 101 Q CB -0.073 28.675 28.738 0.018 0.000 1.559 101 Q HN 0.467 nan 8.270 nan 0.000 0.548 102 L N 0.301 121.551 121.223 0.045 0.000 2.381 102 L HA 0.779 5.119 4.340 0.000 0.000 0.268 102 L C -0.424 176.480 176.870 0.055 0.000 0.997 102 L CA -0.956 53.888 54.840 0.007 0.000 0.818 102 L CB 1.934 43.994 42.059 0.001 0.000 1.310 102 L HN 0.221 nan 8.230 nan 0.000 0.416 103 A N 2.205 125.027 122.820 0.003 0.000 2.330 103 A HA 0.832 5.152 4.320 0.000 0.000 0.329 103 A C -0.836 176.750 177.584 0.002 0.000 1.135 103 A CA -0.627 51.431 52.037 0.034 0.000 0.817 103 A CB 1.621 20.609 19.000 -0.019 0.000 1.269 103 A HN 0.662 nan 8.150 nan 0.000 0.469 104 R N 0.657 121.150 120.500 -0.012 0.000 2.229 104 R HA 0.552 4.892 4.340 0.000 0.000 0.332 104 R C -1.492 174.787 176.300 -0.035 0.000 0.989 104 R CA -0.116 55.974 56.100 -0.015 0.000 0.842 104 R CB 0.783 31.069 30.300 -0.024 0.000 1.119 104 R HN 0.423 nan 8.270 nan 0.000 0.456 105 V N 5.700 125.632 119.914 0.029 0.000 2.417 105 V HA 0.405 4.525 4.120 0.000 0.000 0.291 105 V C -0.182 175.997 176.094 0.141 0.000 1.024 105 V CA -0.856 61.482 62.300 0.064 0.000 0.861 105 V CB 1.766 33.682 31.823 0.155 0.000 0.985 105 V HN 0.493 nan 8.190 nan 0.000 0.436 106 V N 3.970 123.876 119.914 -0.013 0.000 2.743 106 V HA 0.211 4.331 4.120 0.000 0.000 0.301 106 V C 1.584 177.388 176.094 -0.484 0.000 1.057 106 V CA 0.429 62.651 62.300 -0.130 0.000 1.006 106 V CB 1.746 33.481 31.823 -0.146 0.000 1.024 106 V HN 1.062 nan 8.190 nan 0.000 0.473 107 S N 1.594 116.746 115.700 -0.914 0.000 2.440 107 S HA -0.206 4.264 4.470 0.000 0.000 0.238 107 S C 1.169 175.214 174.600 -0.924 0.000 1.010 107 S CA 1.528 58.644 58.200 -1.807 0.000 0.972 107 S CB -0.533 61.770 63.200 -1.494 0.000 0.774 107 S HN 0.979 nan 8.310 nan 0.000 0.501 108 D N 0.084 120.182 120.400 -0.503 0.000 2.349 108 D HA 0.282 4.922 4.640 0.000 0.000 0.224 108 D C 1.418 177.599 176.300 -0.199 0.000 1.029 108 D CA 0.635 54.460 54.000 -0.290 0.000 0.879 108 D CB -0.617 40.063 40.800 -0.200 0.000 0.906 108 D HN 0.639 nan 8.370 nan 0.000 0.528 109 G N -0.242 108.434 108.800 -0.206 0.000 2.179 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 109 G C -0.020 174.815 174.900 -0.107 0.000 0.990 109 G CA -0.021 45.021 45.100 -0.097 0.000 0.646 109 G HN 0.470 nan 8.290 nan 0.000 0.517 110 E N 0.249 120.361 120.200 -0.146 0.000 2.354 110 E HA 0.549 4.899 4.350 0.000 0.000 0.269 110 E C 0.100 176.542 176.600 -0.263 0.000 1.036 110 E CA -0.108 56.182 56.400 -0.183 0.000 0.876 110 E CB 1.246 30.863 29.700 -0.138 0.000 1.009 110 E HN 0.384 nan 8.360 nan 0.000 0.416 111 V N 5.071 124.697 119.914 -0.480 0.000 2.531 111 V HA 0.355 4.475 4.120 0.000 0.000 0.301 111 V C -0.926 174.809 176.094 -0.598 0.000 1.034 111 V CA -1.000 60.919 62.300 -0.636 0.000 0.865 111 V CB 1.449 32.588 31.823 -1.140 0.000 0.995 111 V HN 0.580 nan 8.190 nan 0.000 0.424 112 L N 5.621 126.655 121.223 -0.314 0.000 2.280 112 L HA 0.623 4.963 4.340 0.000 0.000 0.287 112 L C -1.313 175.542 176.870 -0.025 0.000 1.023 112 L CA -0.221 54.526 54.840 -0.155 0.000 0.819 112 L CB 1.111 43.123 42.059 -0.077 0.000 1.212 112 L HN 0.663 nan 8.230 nan 0.000 0.420 113 Y N 6.299 126.556 120.300 -0.070 0.000 2.334 113 Y HA 0.589 5.139 4.550 0.000 0.000 0.336 113 Y C -0.916 175.007 175.900 0.039 0.000 0.960 113 Y CA -1.408 56.712 58.100 0.034 0.000 1.164 113 Y CB 1.582 40.163 38.460 0.201 0.000 1.155 113 Y HN 0.736 nan 8.280 nan 0.000 0.478 114 M N 10.597 130.106 119.600 -0.152 0.000 2.236 114 M HA 0.347 4.827 4.480 0.000 0.000 0.228 114 M C -2.835 173.220 176.300 -0.408 0.000 0.906 114 M CA -1.814 53.319 55.300 -0.280 0.000 0.761 114 M CB 0.768 33.252 32.600 -0.194 0.000 1.439 114 M HN 0.411 nan 8.290 nan 0.000 0.394 115 P HA 0.157 nan 4.420 nan 0.000 0.278 115 P C -0.693 176.437 177.300 -0.284 0.000 1.238 115 P CA -0.165 62.688 63.100 -0.412 0.000 0.794 115 P CB 1.381 32.793 31.700 -0.481 0.000 0.955 116 S N 1.988 117.554 115.700 -0.223 0.000 2.489 116 S HA 0.476 4.946 4.470 0.000 0.000 0.277 116 S C -0.166 174.337 174.600 -0.161 0.000 1.230 116 S CA -0.635 57.536 58.200 -0.048 0.000 1.053 116 S CB -0.611 62.625 63.200 0.060 0.000 0.955 116 S HN 0.255 nan 8.310 nan 0.000 0.488 117 I N 4.530 124.890 120.570 -0.350 0.000 2.498 117 I HA 0.446 4.616 4.170 0.000 0.000 0.290 117 I C 0.036 175.884 176.117 -0.447 0.000 1.032 117 I CA -0.747 60.277 61.300 -0.460 0.000 1.073 117 I CB 2.008 39.609 38.000 -0.664 0.000 1.251 117 I HN 0.524 nan 8.210 nan 0.000 0.426 118 R N 5.724 126.108 120.500 -0.192 0.000 2.312 118 R HA 0.582 4.922 4.340 0.000 0.000 0.311 118 R C -1.015 175.261 176.300 -0.040 0.000 1.004 118 R CA -0.239 55.822 56.100 -0.065 0.000 0.902 118 R CB 1.396 31.683 30.300 -0.022 0.000 1.073 118 R HN 0.723 nan 8.270 nan 0.000 0.457 119 Q N 2.832 122.664 119.800 0.053 0.000 2.479 119 Q HA 0.299 4.639 4.340 0.000 0.000 0.276 119 Q C -1.437 174.453 176.000 -0.183 0.000 0.989 119 Q CA -0.858 54.891 55.803 -0.091 0.000 0.864 119 Q CB 1.765 30.450 28.738 -0.089 0.000 1.444 119 Q HN 0.614 nan 8.270 nan 0.000 0.388 120 R N 1.806 122.093 120.500 -0.354 0.000 2.486 120 R HA 0.614 4.954 4.340 0.000 0.000 0.286 120 R C -0.964 174.993 176.300 -0.572 0.000 0.999 120 R CA -0.244 55.696 56.100 -0.267 0.000 0.993 120 R CB 0.948 31.176 30.300 -0.120 0.000 1.084 120 R HN 0.345 nan 8.270 nan 0.000 0.487 121 F N -0.658 119.320 119.950 0.045 0.000 2.588 121 F HA 0.273 4.800 4.527 0.000 0.000 0.314 121 F C 0.361 176.180 175.800 0.033 0.000 1.069 121 F CA -0.936 57.089 58.000 0.041 0.000 0.931 121 F CB 2.190 41.214 39.000 0.039 0.000 1.260 121 F HN 0.313 nan 8.300 nan 0.000 0.465 122 S N 2.253 118.091 115.700 0.229 0.000 2.410 122 S HA 0.740 5.210 4.470 0.000 0.000 0.304 122 S C -0.688 174.000 174.600 0.147 0.000 1.095 122 S CA -0.315 57.973 58.200 0.147 0.000 1.089 122 S CB -0.351 62.912 63.200 0.106 0.000 0.968 122 S HN 0.871 nan 8.310 nan 0.000 0.480 123 c N 2.389 121.058 118.600 0.116 0.000 3.320 123 c HA 0.597 5.167 4.570 0.000 0.000 0.335 123 c C -0.676 173.454 174.090 0.066 0.000 1.430 123 c CA -1.032 55.346 56.329 0.082 0.000 1.271 123 c CB 0.494 43.042 42.510 0.064 0.000 1.609 123 c HN 0.639 nan 8.230 nan 0.000 0.457 124 D N 0.749 121.175 120.400 0.044 0.000 2.349 124 D HA 0.309 4.949 4.640 0.000 0.000 0.266 124 D C 0.845 177.159 176.300 0.024 0.000 1.293 124 D CA 0.267 54.282 54.000 0.025 0.000 0.926 124 D CB 0.896 41.698 40.800 0.004 0.000 1.090 124 D HN 0.462 nan 8.370 nan 0.000 0.502 125 V N 2.652 122.581 119.914 0.025 0.000 3.660 125 V HA -0.021 4.099 4.120 0.000 0.000 0.276 125 V C 1.072 177.134 176.094 -0.054 0.000 1.317 125 V CA 0.297 62.603 62.300 0.010 0.000 1.097 125 V CB -0.512 31.351 31.823 0.066 0.000 0.863 125 V HN 0.643 nan 8.190 nan 0.000 0.438 126 S N 1.502 117.179 115.700 -0.039 0.000 2.558 126 S HA 0.315 4.785 4.470 0.000 0.000 0.293 126 S C 1.343 175.890 174.600 -0.088 0.000 1.292 126 S CA 0.537 58.709 58.200 -0.047 0.000 1.063 126 S CB 0.486 63.668 63.200 -0.030 0.000 0.831 126 S HN 1.499 nan 8.310 nan 0.000 0.499 127 G N 1.447 110.200 108.800 -0.078 0.000 2.153 127 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 127 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 127 G C 0.548 175.359 174.900 -0.149 0.000 0.994 127 G CA 0.219 45.262 45.100 -0.096 0.000 0.698 127 G HN 1.476 nan 8.290 nan 0.000 0.521 128 V N -0.259 119.553 119.914 -0.170 0.000 2.490 128 V HA -0.033 4.087 4.120 0.000 0.000 0.250 128 V C 1.971 178.014 176.094 -0.085 0.000 1.061 128 V CA 2.923 65.084 62.300 -0.231 0.000 1.064 128 V CB -0.068 31.662 31.823 -0.154 0.000 0.670 128 V HN 0.428 nan 8.190 nan 0.000 0.461 129 D N -0.493 119.885 120.400 -0.037 0.000 2.336 129 D HA 0.123 4.763 4.640 0.000 0.000 0.228 129 D C 0.490 176.773 176.300 -0.029 0.000 1.120 129 D CA 0.186 54.179 54.000 -0.012 0.000 0.839 129 D CB 0.143 40.946 40.800 0.004 0.000 0.932 129 D HN 0.481 nan 8.370 nan 0.000 0.509 130 T N -0.856 113.667 114.554 -0.052 0.000 2.944 130 T HA 0.173 4.523 4.350 0.000 0.000 0.284 130 T C 1.237 175.907 174.700 -0.051 0.000 1.010 130 T CA -0.668 61.402 62.100 -0.049 0.000 1.025 130 T CB 1.684 70.519 68.868 -0.056 0.000 1.079 130 T HN -0.103 nan 8.240 nan 0.000 0.516 131 E N 0.805 120.980 120.200 -0.040 0.000 2.058 131 E HA -0.118 4.232 4.350 0.000 0.000 0.194 131 E C 2.250 178.820 176.600 -0.049 0.000 0.997 131 E CA 1.341 57.718 56.400 -0.038 0.000 0.801 131 E CB -0.192 29.491 29.700 -0.029 0.000 0.746 131 E HN 0.403 nan 8.360 nan 0.000 0.450 132 S N -0.594 115.072 115.700 -0.056 0.000 2.402 132 S HA 0.063 4.533 4.470 0.000 0.000 0.229 132 S C 0.939 175.483 174.600 -0.095 0.000 1.021 132 S CA 0.702 58.863 58.200 -0.065 0.000 0.974 132 S CB -0.490 62.674 63.200 -0.060 0.000 0.800 132 S HN 0.554 nan 8.310 nan 0.000 0.484 133 G N 0.457 109.184 108.800 -0.121 0.000 2.795 133 G HA2 0.135 4.095 3.960 0.000 0.000 0.664 133 G HA3 0.135 4.095 3.960 0.000 0.000 0.664 133 G C -0.309 174.433 174.900 -0.264 0.000 1.381 133 G CA -0.735 44.243 45.100 -0.205 0.000 0.853 133 G HN 0.787 nan 8.290 nan 0.000 0.545 134 A N -0.382 122.154 122.820 -0.474 0.000 2.322 134 A HA 0.822 5.142 4.320 0.000 0.000 0.269 134 A C 0.633 178.024 177.584 -0.322 0.000 1.094 134 A CA 0.791 52.561 52.037 -0.445 0.000 0.807 134 A CB 0.836 19.443 19.000 -0.654 0.000 1.047 134 A HN 1.622 nan 8.150 nan 0.000 0.487 135 T N 1.452 115.919 114.554 -0.145 0.000 2.912 135 T HA 0.335 4.685 4.350 0.000 0.000 0.326 135 T C -0.720 173.981 174.700 0.001 0.000 1.080 135 T CA -0.179 61.890 62.100 -0.052 0.000 1.000 135 T CB 0.296 69.132 68.868 -0.053 0.000 1.008 135 T HN 0.775 nan 8.240 nan 0.000 0.473 136 c N 5.719 124.359 118.600 0.067 0.000 2.255 136 c HA 0.596 5.166 4.570 0.000 0.000 0.326 136 c C 0.237 174.295 174.090 -0.054 0.000 1.258 136 c CA -0.807 55.546 56.329 0.040 0.000 1.676 136 c CB -0.904 41.662 42.510 0.094 0.000 2.314 136 c HN 0.848 nan 8.230 nan 0.000 0.509 137 R N 5.337 125.808 120.500 -0.048 0.000 2.255 137 R HA 0.638 4.978 4.340 0.000 0.000 0.326 137 R C -0.853 175.389 176.300 -0.098 0.000 0.986 137 R CA -0.177 55.885 56.100 -0.064 0.000 0.847 137 R CB 1.118 31.400 30.300 -0.031 0.000 1.111 137 R HN 0.715 nan 8.270 nan 0.000 0.452 138 I N 2.631 123.106 120.570 -0.159 0.000 2.378 138 I HA 0.270 4.440 4.170 0.000 0.000 0.291 138 I C -0.132 175.925 176.117 -0.099 0.000 0.992 138 I CA -0.554 60.605 61.300 -0.234 0.000 1.154 138 I CB 1.660 39.336 38.000 -0.541 0.000 1.315 138 I HN 0.339 nan 8.210 nan 0.000 0.448 139 K N 7.575 127.975 120.400 0.000 0.000 2.307 139 K HA 0.668 4.988 4.320 0.000 0.000 0.263 139 K C -1.333 175.357 176.600 0.151 0.000 0.973 139 K CA -0.432 55.872 56.287 0.029 0.000 0.846 139 K CB 1.095 33.589 32.500 -0.009 0.000 1.100 139 K HN 0.545 nan 8.250 nan 0.000 0.438 140 I N 3.152 123.801 120.570 0.132 0.000 2.498 140 I HA 0.531 4.701 4.170 0.000 0.000 0.290 140 I C 0.082 176.356 176.117 0.262 0.000 1.032 140 I CA -0.641 60.802 61.300 0.239 0.000 1.073 140 I CB 2.238 40.329 38.000 0.152 0.000 1.251 140 I HN 0.819 nan 8.210 nan 0.000 0.426 141 G N 2.648 111.712 108.800 0.440 0.000 2.600 141 G HA2 0.377 4.337 3.960 0.000 0.000 0.293 141 G HA3 0.377 4.337 3.960 0.000 0.000 0.293 141 G C -1.490 173.681 174.900 0.452 0.000 1.408 141 G CA -0.531 44.821 45.100 0.420 0.000 0.782 141 G HN 0.445 nan 8.290 nan 0.000 0.482 142 S N -0.511 115.428 115.700 0.398 0.000 2.549 142 S HA 0.115 4.585 4.470 0.000 0.000 0.283 142 S C 0.863 175.730 174.600 0.446 0.000 1.320 142 S CA -0.260 58.173 58.200 0.387 0.000 1.058 142 S CB 0.274 63.701 63.200 0.378 0.000 0.882 142 S HN 0.565 nan 8.310 nan 0.000 0.498 143 W N 3.703 125.080 121.300 0.128 0.000 2.523 143 W HA -0.047 4.613 4.660 0.000 0.000 0.278 143 W C 1.448 177.984 176.519 0.028 0.000 1.236 143 W CA 1.337 58.673 57.345 -0.015 0.000 1.306 143 W CB -0.035 29.366 29.460 -0.098 0.000 1.101 143 W HN 0.921 nan 8.180 nan 0.000 0.577 144 T N -4.161 110.483 114.554 0.150 0.000 3.016 144 T HA 0.153 4.503 4.350 0.000 0.000 0.271 144 T C -0.536 174.193 174.700 0.047 0.000 0.968 144 T CA -0.131 61.982 62.100 0.023 0.000 0.891 144 T CB -0.198 68.626 68.868 -0.073 0.000 1.149 144 T HN -0.086 nan 8.240 nan 0.000 0.524 145 H N 2.625 121.847 119.070 0.254 0.000 2.519 145 H HA 0.535 5.091 4.556 0.000 0.000 0.316 145 H C 0.402 175.718 175.328 -0.021 0.000 1.065 145 H CA -0.767 55.326 56.048 0.075 0.000 1.264 145 H CB 0.634 30.420 29.762 0.040 0.000 1.413 145 H HN 0.573 nan 8.280 nan 0.000 0.465 146 H N -0.561 118.412 119.070 -0.162 0.000 2.408 146 H HA 0.144 4.700 4.556 0.000 0.000 0.352 146 H C 1.355 176.567 175.328 -0.192 0.000 1.607 146 H CA -0.180 55.527 56.048 -0.569 0.000 1.445 146 H CB 0.526 29.848 29.762 -0.733 0.000 1.664 146 H HN 0.527 nan 8.280 nan 0.000 0.605 147 S N -0.754 114.938 115.700 -0.012 0.000 2.453 147 S HA -0.101 4.369 4.470 0.000 0.000 0.231 147 S C 1.601 176.215 174.600 0.022 0.000 1.005 147 S CA 0.534 58.743 58.200 0.015 0.000 0.949 147 S CB -0.308 62.905 63.200 0.022 0.000 0.774 147 S HN 0.646 nan 8.310 nan 0.000 0.510 148 R N 0.764 121.323 120.500 0.098 0.000 2.307 148 R HA 0.191 4.531 4.340 0.000 0.000 0.199 148 R C 1.667 177.906 176.300 -0.103 0.000 1.000 148 R CA 0.991 57.114 56.100 0.038 0.000 1.023 148 R CB -0.029 30.374 30.300 0.173 0.000 0.908 148 R HN 0.644 nan 8.270 nan 0.000 0.473 149 E N -0.284 119.770 120.200 -0.243 0.000 2.354 149 E HA 0.212 4.562 4.350 0.000 0.000 0.203 149 E C 0.139 176.652 176.600 -0.144 0.000 0.841 149 E CA 0.270 56.540 56.400 -0.217 0.000 1.046 149 E CB 0.842 30.384 29.700 -0.263 0.000 1.040 149 E HN 0.064 nan 8.360 nan 0.000 0.504 150 I N 2.038 122.563 120.570 -0.076 0.000 2.447 150 I HA 0.165 4.335 4.170 0.000 0.000 0.287 150 I C -0.555 175.585 176.117 0.039 0.000 1.023 150 I CA -0.651 60.651 61.300 0.003 0.000 1.083 150 I CB 1.938 39.982 38.000 0.073 0.000 1.245 150 I HN -0.012 nan 8.210 nan 0.000 0.434 151 S N 5.772 121.500 115.700 0.047 0.000 2.593 151 S HA 0.765 5.235 4.470 0.000 0.000 0.297 151 S C -0.408 174.244 174.600 0.086 0.000 1.112 151 S CA -0.736 57.501 58.200 0.062 0.000 1.043 151 S CB 2.067 65.294 63.200 0.045 0.000 1.054 151 S HN 0.436 nan 8.310 nan 0.000 0.516 152 V N -0.569 119.398 119.914 0.088 0.000 2.417 152 V HA 0.575 4.695 4.120 0.000 0.000 0.291 152 V C -0.605 175.537 176.094 0.080 0.000 1.024 152 V CA -0.718 61.641 62.300 0.098 0.000 0.861 152 V CB 1.485 33.373 31.823 0.107 0.000 0.985 152 V HN 0.997 nan 8.190 nan 0.000 0.436 153 D N 7.031 127.483 120.400 0.087 0.000 2.373 153 D HA 0.390 5.030 4.640 0.000 0.000 0.227 153 D C -2.087 174.254 176.300 0.067 0.000 1.091 153 D CA -1.712 52.331 54.000 0.072 0.000 0.840 153 D CB 2.629 43.475 40.800 0.077 0.000 1.060 153 D HN 0.523 nan 8.370 nan 0.000 0.502 154 P HA 0.075 nan 4.420 nan 0.000 0.261 154 P C 0.120 177.443 177.300 0.038 0.000 1.352 154 P CA -0.195 62.931 63.100 0.044 0.000 0.891 154 P CB 0.043 31.763 31.700 0.033 0.000 1.383 155 T N 0.687 115.266 114.554 0.041 0.000 2.937 155 T HA 0.131 4.481 4.350 0.000 0.000 0.316 155 T C 0.468 175.191 174.700 0.039 0.000 1.079 155 T CA 0.915 63.037 62.100 0.037 0.000 1.131 155 T CB 0.037 68.928 68.868 0.038 0.000 1.000 155 T HN 0.013 nan 8.240 nan 0.000 0.549 156 T N 3.627 118.201 114.554 0.032 0.000 2.812 156 T HA 0.227 4.577 4.350 0.000 0.000 0.282 156 T C -0.207 174.512 174.700 0.032 0.000 0.990 156 T CA -0.828 61.292 62.100 0.033 0.000 0.960 156 T CB 1.192 70.074 68.868 0.023 0.000 0.948 156 T HN 0.451 nan 8.240 nan 0.000 0.438 157 E N 2.666 122.890 120.200 0.041 0.000 2.366 157 E HA 0.043 4.393 4.350 0.000 0.000 0.266 157 E C -0.102 176.509 176.600 0.018 0.000 1.015 157 E CA -0.058 56.364 56.400 0.036 0.000 0.906 157 E CB 0.388 30.122 29.700 0.055 0.000 0.979 157 E HN 0.383 nan 8.360 nan 0.000 0.443 158 N N 1.889 120.596 118.700 0.011 0.000 3.034 158 N HA 0.048 4.788 4.740 0.000 0.000 0.265 158 N C -1.062 174.442 175.510 -0.010 0.000 1.166 158 N CA -0.019 53.030 53.050 -0.001 0.000 1.081 158 N CB 0.271 38.758 38.487 -0.000 0.000 1.378 158 N HN 0.254 nan 8.380 nan 0.000 0.520 159 S N -0.515 115.171 115.700 -0.023 0.000 2.801 159 S HA 0.370 4.840 4.470 0.000 0.000 0.312 159 S C -0.467 174.093 174.600 -0.065 0.000 1.112 159 S CA -1.053 57.120 58.200 -0.044 0.000 0.943 159 S CB 0.987 64.151 63.200 -0.059 0.000 1.269 159 S HN 0.239 nan 8.310 nan 0.000 0.558 160 D N 1.010 121.354 120.400 -0.094 0.000 2.390 160 D HA 0.080 4.720 4.640 0.000 0.000 0.249 160 D C 0.082 176.305 176.300 -0.130 0.000 1.144 160 D CA 0.058 53.999 54.000 -0.098 0.000 0.880 160 D CB 0.661 41.405 40.800 -0.093 0.000 1.182 160 D HN 0.365 nan 8.370 nan 0.000 0.451 161 D N 1.551 121.896 120.400 -0.091 0.000 2.309 161 D HA -0.095 4.545 4.640 0.000 0.000 0.212 161 D C 0.798 177.042 176.300 -0.092 0.000 0.968 161 D CA 0.801 54.755 54.000 -0.077 0.000 0.882 161 D CB 0.269 41.035 40.800 -0.056 0.000 0.918 161 D HN 0.145 nan 8.370 nan 0.000 0.503 162 S N 0.277 115.919 115.700 -0.097 0.000 2.583 162 S HA 0.029 4.499 4.470 0.000 0.000 0.239 162 S C 1.414 175.959 174.600 -0.093 0.000 0.966 162 S CA -0.366 57.820 58.200 -0.025 0.000 0.973 162 S CB 0.823 64.032 63.200 0.015 0.000 0.794 162 S HN 0.240 nan 8.310 nan 0.000 0.463 163 E N 1.358 121.385 120.200 -0.288 0.000 2.070 163 E HA -0.200 4.150 4.350 0.000 0.000 0.197 163 E C 0.080 176.455 176.600 -0.375 0.000 1.004 163 E CA 1.558 57.690 56.400 -0.447 0.000 0.805 163 E CB 0.003 29.197 29.700 -0.844 0.000 0.744 163 E HN 0.752 nan 8.360 nan 0.000 0.451 164 Y N -1.456 118.814 120.300 -0.051 0.000 2.720 164 Y HA 0.293 4.843 4.550 0.000 0.000 0.268 164 Y C -0.356 175.485 175.900 -0.097 0.000 1.142 164 Y CA -1.074 56.947 58.100 -0.133 0.000 1.193 164 Y CB -0.365 37.873 38.460 -0.369 0.000 1.176 164 Y HN -0.078 nan 8.280 nan 0.000 0.542 165 F N 1.523 121.432 119.950 -0.068 0.000 2.429 165 F HA 0.438 4.965 4.527 0.000 0.000 0.348 165 F C 0.837 176.623 175.800 -0.024 0.000 1.109 165 F CA -0.727 57.253 58.000 -0.032 0.000 1.232 165 F CB 1.000 39.989 39.000 -0.019 0.000 1.157 165 F HN -0.057 nan 8.300 nan 0.000 0.564 166 S N 4.329 119.580 115.700 -0.749 0.000 2.488 166 S HA 0.050 4.520 4.470 0.000 0.000 0.278 166 S C 1.018 175.345 174.600 -0.455 0.000 1.259 166 S CA -0.301 57.606 58.200 -0.489 0.000 1.061 166 S CB 0.372 63.335 63.200 -0.395 0.000 0.910 166 S HN 0.808 nan 8.310 nan 0.000 0.491 167 Q N 4.062 123.628 119.800 -0.391 0.000 2.437 167 Q HA -0.118 4.222 4.340 0.000 0.000 0.210 167 Q C 0.179 175.936 176.000 -0.405 0.000 0.972 167 Q CA 1.547 57.108 55.803 -0.404 0.000 0.903 167 Q CB -0.289 28.130 28.738 -0.532 0.000 0.967 167 Q HN 0.889 nan 8.270 nan 0.000 0.486 168 Y N 0.611 120.859 120.300 -0.087 0.000 2.462 168 Y HA 0.280 4.830 4.550 0.000 0.000 0.261 168 Y C 1.046 176.909 175.900 -0.062 0.000 1.146 168 Y CA -0.432 57.633 58.100 -0.059 0.000 1.283 168 Y CB 0.398 38.828 38.460 -0.051 0.000 1.090 168 Y HN 0.037 nan 8.280 nan 0.000 0.526 169 S N 0.874 116.572 115.700 -0.003 0.000 2.566 169 S HA 0.005 4.475 4.470 0.000 0.000 0.280 169 S C 1.549 176.191 174.600 0.069 0.000 1.343 169 S CA -0.425 57.801 58.200 0.042 0.000 1.036 169 S CB 0.688 63.879 63.200 -0.015 0.000 0.866 169 S HN 0.413 nan 8.310 nan 0.000 0.526 170 R N 1.580 122.089 120.500 0.014 0.000 2.237 170 R HA 0.005 4.345 4.340 0.000 0.000 0.219 170 R C -0.209 175.840 176.300 -0.418 0.000 1.080 170 R CA 0.837 56.772 56.100 -0.276 0.000 0.995 170 R CB -0.197 29.773 30.300 -0.550 0.000 0.875 170 R HN 0.526 nan 8.270 nan 0.000 0.462 171 F N 0.607 120.679 119.950 0.202 0.000 2.541 171 F HA 0.265 4.792 4.527 0.000 0.000 0.331 171 F C 0.516 176.521 175.800 0.342 0.000 1.057 171 F CA -1.193 56.967 58.000 0.267 0.000 0.975 171 F CB 1.069 40.271 39.000 0.337 0.000 1.246 171 F HN -0.097 nan 8.300 nan 0.000 0.484 172 E N 0.543 120.984 120.200 0.402 0.000 2.343 172 E HA 0.613 4.963 4.350 0.000 0.000 0.270 172 E C -1.584 175.007 176.600 -0.014 0.000 0.895 172 E CA -0.807 55.724 56.400 0.218 0.000 0.767 172 E CB 2.466 32.251 29.700 0.141 0.000 1.248 172 E HN 0.550 nan 8.360 nan 0.000 0.440 173 I N 3.148 123.554 120.570 -0.272 0.000 2.315 173 I HA 0.102 4.272 4.170 0.000 0.000 0.291 173 I C 1.027 177.059 176.117 -0.142 0.000 1.006 173 I CA -0.448 60.673 61.300 -0.299 0.000 1.265 173 I CB 0.933 38.613 38.000 -0.534 0.000 1.387 173 I HN 0.561 nan 8.210 nan 0.000 0.475 174 L N 4.079 125.249 121.223 -0.089 0.000 2.127 174 L HA 0.168 4.508 4.340 0.000 0.000 0.203 174 L C 0.234 177.062 176.870 -0.070 0.000 1.080 174 L CA 0.950 55.751 54.840 -0.066 0.000 0.768 174 L CB -0.111 41.916 42.059 -0.054 0.000 0.924 174 L HN 0.614 nan 8.230 nan 0.000 0.444 175 D N -1.793 118.559 120.400 -0.081 0.000 2.706 175 D HA 0.370 5.010 4.640 0.000 0.000 0.225 175 D C -1.516 174.743 176.300 -0.069 0.000 1.241 175 D CA -0.145 53.815 54.000 -0.065 0.000 0.784 175 D CB 2.625 43.396 40.800 -0.049 0.000 1.521 175 D HN -0.327 nan 8.370 nan 0.000 0.461 176 V N 2.371 122.260 119.914 -0.041 0.000 2.447 176 V HA 0.592 4.712 4.120 0.000 0.000 0.292 176 V C -0.046 176.052 176.094 0.007 0.000 1.021 176 V CA -0.626 61.671 62.300 -0.005 0.000 0.850 176 V CB 1.537 33.395 31.823 0.060 0.000 1.005 176 V HN 0.715 nan 8.190 nan 0.000 0.426 177 T N 1.980 116.537 114.554 0.004 0.000 2.885 177 T HA 0.753 5.103 4.350 0.000 0.000 0.285 177 T C -0.836 173.869 174.700 0.008 0.000 1.019 177 T CA -0.826 61.275 62.100 0.002 0.000 1.010 177 T CB 2.277 71.140 68.868 -0.008 0.000 1.022 177 T HN 0.534 nan 8.240 nan 0.000 0.466 178 Q N 1.589 121.394 119.800 0.008 0.000 2.321 178 Q HA 0.482 4.822 4.340 0.000 0.000 0.270 178 Q C -0.926 175.077 176.000 0.006 0.000 1.032 178 Q CA -0.932 54.876 55.803 0.008 0.000 0.784 178 Q CB 2.922 31.669 28.738 0.014 0.000 1.264 178 Q HN 0.888 nan 8.270 nan 0.000 0.448 179 K N 0.497 120.899 120.400 0.003 0.000 2.443 179 K HA 0.577 4.897 4.320 0.000 0.000 0.251 179 K C -1.215 175.389 176.600 0.005 0.000 0.972 179 K CA -1.058 55.231 56.287 0.003 0.000 0.833 179 K CB 2.542 35.041 32.500 -0.003 0.000 1.317 179 K HN 0.291 nan 8.250 nan 0.000 0.441 180 K N 2.080 122.485 120.400 0.009 0.000 2.185 180 K HA 0.252 4.572 4.320 0.000 0.000 0.269 180 K C -1.027 175.575 176.600 0.003 0.000 0.987 180 K CA -0.565 55.730 56.287 0.013 0.000 0.865 180 K CB 0.869 33.382 32.500 0.023 0.000 1.090 180 K HN 0.667 nan 8.250 nan 0.000 0.450 181 N N 1.300 120.000 118.700 -0.001 0.000 2.402 181 N HA 0.203 4.943 4.740 0.000 0.000 0.294 181 N C -1.394 174.110 175.510 -0.009 0.000 1.203 181 N CA -0.633 52.407 53.050 -0.016 0.000 0.838 181 N CB 2.032 40.497 38.487 -0.037 0.000 1.306 181 N HN 0.436 nan 8.380 nan 0.000 0.510 182 S N 0.692 116.376 115.700 -0.027 0.000 2.774 182 S HA 0.451 4.921 4.470 0.000 0.000 0.297 182 S C -1.180 173.374 174.600 -0.076 0.000 1.143 182 S CA -0.534 57.651 58.200 -0.025 0.000 1.090 182 S CB 0.162 63.355 63.200 -0.012 0.000 1.019 182 S HN 0.238 nan 8.310 nan 0.000 0.482 183 V N 4.766 124.605 119.914 -0.125 0.000 2.448 183 V HA 0.480 4.600 4.120 0.000 0.000 0.295 183 V C -0.006 175.866 176.094 -0.371 0.000 1.025 183 V CA -0.604 61.501 62.300 -0.325 0.000 0.859 183 V CB 2.109 33.582 31.823 -0.583 0.000 0.988 183 V HN 0.839 nan 8.190 nan 0.000 0.431 184 T N 5.543 119.928 114.554 -0.282 0.000 2.727 184 T HA 0.526 4.876 4.350 0.000 0.000 0.298 184 T C -0.705 173.885 174.700 -0.184 0.000 0.942 184 T CA -0.024 61.990 62.100 -0.144 0.000 0.997 184 T CB -0.022 68.810 68.868 -0.060 0.000 0.917 184 T HN 0.386 nan 8.240 nan 0.000 0.487 185 Y N 0.868 121.208 120.300 0.067 0.000 2.387 185 Y HA 0.306 4.856 4.550 0.000 0.000 0.330 185 Y C 1.772 177.675 175.900 0.005 0.000 1.133 185 Y CA -1.009 57.097 58.100 0.011 0.000 1.152 185 Y CB 1.321 39.748 38.460 -0.056 0.000 1.215 185 Y HN 0.560 nan 8.280 nan 0.000 0.466 186 S N 0.248 116.045 115.700 0.161 0.000 2.447 186 S HA -0.181 4.289 4.470 0.000 0.000 0.233 186 S C 2.036 176.670 174.600 0.056 0.000 1.006 186 S CA 1.131 59.380 58.200 0.082 0.000 0.957 186 S CB -0.554 62.682 63.200 0.060 0.000 0.773 186 S HN 0.958 nan 8.310 nan 0.000 0.507 187 C N 0.638 119.963 119.300 0.042 0.000 2.411 187 C HA 0.074 4.534 4.460 0.000 0.000 0.279 187 C C 1.158 176.158 174.990 0.017 0.000 1.288 187 C CA -0.969 58.046 59.018 -0.005 0.000 1.764 187 C CB -1.712 25.976 27.740 -0.085 0.000 1.974 187 C HN 0.537 nan 8.230 nan 0.000 0.498 188 C N -0.829 118.510 119.300 0.064 0.000 3.171 188 C HA 0.558 5.018 4.460 0.000 0.000 0.308 188 C C -1.342 173.706 174.990 0.097 0.000 1.334 188 C CA -0.488 58.586 59.018 0.092 0.000 1.473 188 C CB 1.265 29.103 27.740 0.162 0.000 1.866 188 C HN 0.268 nan 8.230 nan 0.000 0.465 189 P HA 0.054 nan 4.420 nan 0.000 0.226 189 P C 0.057 177.348 177.300 -0.015 0.000 1.161 189 P CA 1.216 64.320 63.100 0.007 0.000 0.804 189 P CB 0.369 32.051 31.700 -0.031 0.000 0.829 190 E N 0.228 120.403 120.200 -0.041 0.000 2.250 190 E HA 0.515 4.865 4.350 0.000 0.000 0.265 190 E C -0.187 176.382 176.600 -0.052 0.000 1.033 190 E CA -0.866 55.438 56.400 -0.161 0.000 0.888 190 E CB 1.371 30.769 29.700 -0.504 0.000 1.151 190 E HN -0.026 nan 8.360 nan 0.000 0.412 191 A N 1.683 124.446 122.820 -0.095 0.000 2.331 191 A HA 0.441 4.761 4.320 0.000 0.000 0.283 191 A C -1.186 176.361 177.584 -0.062 0.000 1.142 191 A CA -0.311 51.720 52.037 -0.010 0.000 0.812 191 A CB 0.050 19.035 19.000 -0.026 0.000 1.074 191 A HN 0.459 nan 8.150 nan 0.000 0.497 192 Y N 0.731 121.088 120.300 0.095 0.000 2.377 192 Y HA 0.394 4.944 4.550 0.000 0.000 0.339 192 Y C 0.633 176.604 175.900 0.119 0.000 1.011 192 Y CA -0.574 57.635 58.100 0.181 0.000 1.093 192 Y CB 1.443 40.101 38.460 0.330 0.000 1.201 192 Y HN 0.681 nan 8.280 nan 0.000 0.455 193 E N 2.071 122.413 120.200 0.235 0.000 2.283 193 E HA 0.358 4.708 4.350 0.000 0.000 0.271 193 E C -1.258 175.443 176.600 0.168 0.000 1.031 193 E CA -0.659 55.829 56.400 0.146 0.000 0.868 193 E CB 1.344 31.106 29.700 0.104 0.000 1.094 193 E HN 0.704 nan 8.360 nan 0.000 0.401 194 D N -1.282 119.173 120.400 0.091 0.000 2.570 194 D HA 0.379 5.019 4.640 0.000 0.000 0.244 194 D C -1.284 175.044 176.300 0.047 0.000 1.178 194 D CA -0.765 53.279 54.000 0.074 0.000 0.881 194 D CB 1.071 41.859 40.800 -0.020 0.000 1.453 194 D HN 0.096 nan 8.370 nan 0.000 0.447 195 V N 0.332 120.278 119.914 0.053 0.000 2.398 195 V HA 0.351 4.471 4.120 0.000 0.000 0.286 195 V C -0.221 175.877 176.094 0.007 0.000 1.026 195 V CA -0.655 61.664 62.300 0.032 0.000 0.868 195 V CB 1.204 33.053 31.823 0.043 0.000 0.982 195 V HN 0.616 nan 8.190 nan 0.000 0.443 196 E N 3.854 124.050 120.200 -0.007 0.000 2.115 196 E HA 0.470 4.820 4.350 0.000 0.000 0.282 196 E C -1.318 175.269 176.600 -0.021 0.000 0.987 196 E CA -0.436 55.951 56.400 -0.021 0.000 0.797 196 E CB 1.564 31.250 29.700 -0.023 0.000 1.086 196 E HN 0.514 nan 8.360 nan 0.000 0.397 197 V N 3.954 123.846 119.914 -0.036 0.000 2.350 197 V HA 0.198 4.318 4.120 0.000 0.000 0.276 197 V C -0.185 175.894 176.094 -0.025 0.000 1.028 197 V CA -0.647 61.641 62.300 -0.020 0.000 0.860 197 V CB 1.433 33.237 31.823 -0.031 0.000 0.990 197 V HN 0.599 nan 8.190 nan 0.000 0.453 198 S N 5.904 121.595 115.700 -0.015 0.000 2.410 198 S HA 0.454 4.924 4.470 0.000 0.000 0.304 198 S C -0.357 174.210 174.600 -0.055 0.000 1.095 198 S CA -0.328 57.850 58.200 -0.036 0.000 1.089 198 S CB 0.790 63.973 63.200 -0.029 0.000 0.968 198 S HN 0.571 nan 8.310 nan 0.000 0.480 199 L N 5.233 126.385 121.223 -0.119 0.000 2.288 199 L HA 0.347 4.687 4.340 0.000 0.000 0.283 199 L C 0.040 176.885 176.870 -0.041 0.000 1.072 199 L CA -0.072 54.627 54.840 -0.236 0.000 0.862 199 L CB 0.065 41.752 42.059 -0.620 0.000 1.245 199 L HN 0.605 nan 8.230 nan 0.000 0.432 200 N N 5.313 123.987 118.700 -0.043 0.000 2.406 200 N HA 0.357 5.097 4.740 0.000 0.000 0.251 200 N C -1.231 174.293 175.510 0.023 0.000 1.069 200 N CA -0.308 52.729 53.050 -0.021 0.000 0.947 200 N CB 0.465 38.917 38.487 -0.058 0.000 1.111 200 N HN 0.490 nan 8.380 nan 0.000 0.497 201 F N 1.834 121.677 119.950 -0.177 0.000 2.664 201 F HA 0.667 5.194 4.527 0.000 0.000 0.317 201 F C -1.097 174.676 175.800 -0.045 0.000 1.108 201 F CA -1.257 56.651 58.000 -0.152 0.000 0.957 201 F CB 1.110 39.970 39.000 -0.232 0.000 1.365 201 F HN 0.399 nan 8.300 nan 0.000 0.475 202 R N 1.096 121.633 120.500 0.062 0.000 2.692 202 R HA 0.497 4.837 4.340 0.000 0.000 0.269 202 R C -1.882 174.611 176.300 0.322 0.000 1.030 202 R CA -1.199 54.921 56.100 0.034 0.000 0.882 202 R CB 1.639 31.914 30.300 -0.041 0.000 1.250 202 R HN 0.775 nan 8.270 nan 0.000 0.465 203 K N 1.846 122.396 120.400 0.250 0.000 2.401 203 K HA 0.085 4.405 4.320 0.000 0.000 0.278 203 K C -0.666 175.925 176.600 -0.014 0.000 1.018 203 K CA 0.063 56.367 56.287 0.029 0.000 0.981 203 K CB 0.684 33.166 32.500 -0.030 0.000 0.933 203 K HN 0.459 nan 8.250 nan 0.000 0.477 204 K N 1.880 122.238 120.400 -0.069 0.000 2.451 204 K HA 0.279 4.599 4.320 0.000 0.000 0.280 204 K C -0.009 176.568 176.600 -0.038 0.000 1.020 204 K CA 0.664 56.934 56.287 -0.030 0.000 1.008 204 K CB 0.911 33.393 32.500 -0.031 0.000 0.917 204 K HN 0.824 nan 8.250 nan 0.000 0.478 205 G N 0.000 108.789 108.800 -0.019 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 205 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925