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 2h39_1_B DATA FIRST_RESID 21 DATA SEQUENCE QSPELRKDPV TNRWVIFSPA RAKRPTDFXX XXXXXXXXXP SSCPFCIGRE DATA SEQUENCE QECAPELFRV PDHDPNWKLR VIENLYPALS RNLETQSTXX XXXXXRTIVG DATA SEQUENCE FGFHDVVIES PVHSIQLSDI DPVGIGDILI AYKKRINQIA QHDSINYIQV DATA SEQUENCE FKNQGASAGA SMSHSGSQMM ALPVVPPTVS SRLDGTKDYF EETGKCCLCE DATA SEQUENCE AKSKHFVIDE SSHFVSVAPF AATYPFEIWI IPKDHSSHFH HLDDVKAVDL DATA SEQUENCE GGLLKLMLQK IAKQLNDPPY NYMIHTSPLK VTESQLPYTH WFLQIVPQLS DATA SEQUENCE GVGGFEIGTG CYINPVFPED VAKVMREVSL T 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.071 176.000 0.118 0.000 1.003 21 Q CA 0.000 55.854 55.803 0.084 0.000 1.022 21 Q CB 0.000 28.792 28.738 0.091 0.000 1.108 22 S N 2.250 118.003 115.700 0.088 0.000 2.548 22 S HA 0.434 4.906 4.470 0.004 0.000 0.277 22 S C -2.125 172.585 174.600 0.183 0.000 1.315 22 S CA -0.783 57.472 58.200 0.092 0.000 1.050 22 S CB 0.415 63.641 63.200 0.044 0.000 0.918 22 S HN 0.188 nan 8.310 nan 0.000 0.497 23 P HA 0.235 nan 4.420 nan 0.000 0.269 23 P C -0.724 176.692 177.300 0.193 0.000 1.209 23 P CA -0.098 63.099 63.100 0.161 0.000 0.776 23 P CB 0.539 32.274 31.700 0.059 0.000 0.876 24 E N 0.984 121.340 120.200 0.259 0.000 2.356 24 E HA 0.489 4.842 4.350 0.004 0.000 0.275 24 E C -1.238 175.514 176.600 0.253 0.000 0.904 24 E CA -0.839 55.723 56.400 0.270 0.000 0.757 24 E CB 1.624 31.575 29.700 0.418 0.000 1.232 24 E HN 0.307 nan 8.360 nan 0.000 0.442 25 L N 3.374 124.722 121.223 0.209 0.000 2.295 25 L HA 0.555 4.897 4.340 0.004 0.000 0.285 25 L C -0.196 177.009 176.870 0.558 0.000 1.035 25 L CA -0.368 54.636 54.840 0.273 0.000 0.806 25 L CB 1.133 43.189 42.059 -0.006 0.000 1.214 25 L HN 0.368 nan 8.230 nan 0.000 0.426 26 R N 2.864 123.742 120.500 0.630 0.000 2.740 26 R HA 0.608 4.950 4.340 0.004 0.000 0.282 26 R C -1.052 175.462 176.300 0.358 0.000 0.969 26 R CA -1.047 55.392 56.100 0.565 0.000 0.918 26 R CB 2.693 33.162 30.300 0.281 0.000 1.175 26 R HN 0.381 nan 8.270 nan 0.000 0.464 27 K N 0.953 121.343 120.400 -0.017 0.000 2.328 27 K HA 0.328 4.651 4.320 0.004 0.000 0.246 27 K C -1.693 174.859 176.600 -0.079 0.000 0.955 27 K CA -0.593 55.453 56.287 -0.402 0.000 0.817 27 K CB 1.969 33.684 32.500 -1.308 0.000 1.208 27 K HN 0.529 nan 8.250 nan 0.000 0.432 28 D N 2.337 122.694 120.400 -0.072 0.000 2.857 28 D HA 0.339 4.981 4.640 0.004 0.000 0.227 28 D C -2.105 174.167 176.300 -0.046 0.000 1.192 28 D CA -2.087 51.911 54.000 -0.004 0.000 0.857 28 D CB 2.152 43.049 40.800 0.161 0.000 1.645 28 D HN 0.144 nan 8.370 nan 0.000 0.482 29 P HA -0.161 nan 4.420 nan 0.000 0.216 29 P C 1.392 178.695 177.300 0.006 0.000 1.153 29 P CA 0.619 63.689 63.100 -0.050 0.000 0.858 29 P CB 0.252 31.885 31.700 -0.113 0.000 0.789 30 V N 0.002 119.934 119.914 0.030 0.000 2.261 30 V HA -0.251 3.871 4.120 0.004 0.000 0.246 30 V C 2.599 178.720 176.094 0.045 0.000 1.047 30 V CA 2.816 65.129 62.300 0.022 0.000 1.015 30 V CB -1.920 29.835 31.823 -0.113 0.000 0.642 30 V HN 0.310 nan 8.190 nan 0.000 0.446 31 T N -2.947 111.662 114.554 0.091 0.000 2.978 31 T HA -0.065 4.287 4.350 0.004 0.000 0.262 31 T C 1.257 175.974 174.700 0.029 0.000 1.063 31 T CA 0.872 63.015 62.100 0.071 0.000 1.140 31 T CB -0.438 68.487 68.868 0.096 0.000 0.886 31 T HN 0.419 nan 8.240 nan 0.000 0.470 32 N N 1.658 120.357 118.700 -0.002 0.000 2.725 32 N HA -0.196 4.547 4.740 0.004 0.000 0.249 32 N C -0.345 175.129 175.510 -0.060 0.000 1.103 32 N CA 1.113 54.140 53.050 -0.039 0.000 0.707 32 N CB -1.202 37.282 38.487 -0.005 0.000 1.043 32 N HN 0.967 nan 8.380 nan 0.000 0.553 33 R N -2.242 118.207 120.500 -0.085 0.000 2.739 33 R HA 0.612 4.955 4.340 0.004 0.000 0.271 33 R C -1.097 175.133 176.300 -0.115 0.000 1.010 33 R CA -1.042 55.022 56.100 -0.060 0.000 0.897 33 R CB 0.350 30.681 30.300 0.052 0.000 1.236 33 R HN 0.059 nan 8.270 nan 0.000 0.466 34 W N 0.989 122.338 121.300 0.082 0.000 2.202 34 W HA 0.518 5.181 4.660 0.005 0.000 0.332 34 W C -0.060 176.494 176.519 0.060 0.000 1.263 34 W CA -0.228 57.167 57.345 0.084 0.000 1.223 34 W CB 1.165 30.674 29.460 0.082 0.000 1.128 34 W HN 0.289 nan 8.180 nan 0.000 0.573 35 V N 4.699 124.784 119.914 0.285 0.000 2.823 35 V HA 0.509 4.631 4.120 0.004 0.000 0.312 35 V C -0.549 175.546 176.094 0.002 0.000 1.072 35 V CA -1.291 61.050 62.300 0.068 0.000 0.937 35 V CB 1.659 33.399 31.823 -0.139 0.000 1.013 35 V HN 0.380 nan 8.190 nan 0.000 0.430 36 I N 6.218 126.730 120.570 -0.097 0.000 2.312 36 I HA 0.314 4.486 4.170 0.004 0.000 0.291 36 I C -0.834 175.031 176.117 -0.420 0.000 1.031 36 I CA 0.036 61.256 61.300 -0.135 0.000 1.293 36 I CB 0.737 38.679 38.000 -0.097 0.000 1.403 36 I HN 0.440 nan 8.210 nan 0.000 0.484 37 F N 4.725 124.568 119.950 -0.179 0.000 2.411 37 F HA 0.331 4.862 4.527 0.005 0.000 0.350 37 F C 0.780 176.376 175.800 -0.340 0.000 1.114 37 F CA -0.019 57.708 58.000 -0.455 0.000 1.135 37 F CB 1.307 39.735 39.000 -0.954 0.000 1.120 37 F HN 0.310 nan 8.300 nan 0.000 0.495 38 S N 5.309 120.900 115.700 -0.181 0.000 2.385 38 S HA 0.333 4.805 4.470 0.004 0.000 0.191 38 S C -2.186 172.387 174.600 -0.045 0.000 1.196 38 S CA -1.025 57.130 58.200 -0.074 0.000 1.178 38 S CB 0.649 63.806 63.200 -0.071 0.000 1.258 38 S HN 0.239 nan 8.310 nan 0.000 0.430 39 P HA 0.031 nan 4.420 nan 0.000 0.222 39 P C 1.377 178.700 177.300 0.038 0.000 1.147 39 P CA 0.900 64.025 63.100 0.042 0.000 0.790 39 P CB 0.155 31.924 31.700 0.115 0.000 0.780 40 A N -0.011 122.829 122.820 0.033 0.000 2.070 40 A HA -0.191 4.132 4.320 0.004 0.000 0.220 40 A C 2.156 179.746 177.584 0.011 0.000 1.159 40 A CA 1.053 53.103 52.037 0.023 0.000 0.656 40 A CB -0.824 18.186 19.000 0.017 0.000 0.800 40 A HN 0.043 nan 8.150 nan 0.000 0.453 41 R N -0.389 120.111 120.500 -0.001 0.000 2.105 41 R HA -0.147 4.196 4.340 0.004 0.000 0.239 41 R C 2.264 178.572 176.300 0.014 0.000 1.135 41 R CA 1.328 57.425 56.100 -0.005 0.000 0.967 41 R CB -0.693 29.594 30.300 -0.022 0.000 0.861 41 R HN 0.529 nan 8.270 nan 0.000 0.442 42 A N 1.266 124.102 122.820 0.026 0.000 2.121 42 A HA -0.113 4.210 4.320 0.004 0.000 0.218 42 A C 1.631 179.236 177.584 0.035 0.000 1.154 42 A CA 1.054 53.115 52.037 0.039 0.000 0.679 42 A CB -0.103 18.929 19.000 0.053 0.000 0.795 42 A HN 0.224 nan 8.150 nan 0.000 0.458 43 K N 0.086 120.504 120.400 0.029 0.000 2.404 43 K HA 0.032 4.354 4.320 0.004 0.000 0.194 43 K C 0.580 177.193 176.600 0.021 0.000 1.023 43 K CA -0.189 56.113 56.287 0.025 0.000 1.094 43 K CB 0.138 32.652 32.500 0.023 0.000 0.841 43 K HN 0.663 nan 8.250 nan 0.000 0.523 44 R N 2.344 122.858 120.500 0.022 0.000 2.539 44 R HA 0.198 4.540 4.340 0.004 0.000 0.275 44 R C -2.244 174.072 176.300 0.026 0.000 1.077 44 R CA -1.353 54.760 56.100 0.021 0.000 1.097 44 R CB -0.390 29.922 30.300 0.020 0.000 1.018 44 R HN -0.184 nan 8.270 nan 0.000 0.483 45 P HA 0.128 nan 4.420 nan 0.000 0.274 45 P C -0.860 176.463 177.300 0.039 0.000 1.256 45 P CA -0.369 62.745 63.100 0.023 0.000 0.795 45 P CB 1.179 32.885 31.700 0.010 0.000 1.038 46 T N -0.856 113.724 114.554 0.043 0.000 2.912 46 T HA 0.251 4.604 4.350 0.004 0.000 0.299 46 T C -0.033 174.671 174.700 0.007 0.000 1.052 46 T CA -0.508 61.639 62.100 0.077 0.000 0.996 46 T CB 0.895 69.847 68.868 0.140 0.000 1.070 46 T HN 0.137 nan 8.240 nan 0.000 0.465 47 D N 2.149 122.493 120.400 -0.093 0.000 2.340 47 D HA 0.265 4.908 4.640 0.004 0.000 0.220 47 D C 0.070 176.105 176.300 -0.442 0.000 1.039 47 D CA 0.552 54.348 54.000 -0.341 0.000 0.866 47 D CB 0.087 40.547 40.800 -0.565 0.000 0.913 47 D HN 0.423 nan 8.370 nan 0.000 0.523 61 S N -1.185 114.338 115.700 -0.295 0.000 2.540 61 S HA 0.494 4.966 4.470 0.004 0.000 0.222 61 S C 0.610 175.059 174.600 -0.250 0.000 1.008 61 S CA 0.283 58.343 58.200 -0.235 0.000 0.939 61 S CB 0.445 63.589 63.200 -0.094 0.000 0.865 61 S HN 0.561 nan 8.310 nan 0.000 0.499 62 S N 0.137 115.650 115.700 -0.313 0.000 2.618 62 S HA 0.814 5.286 4.470 0.004 0.000 0.277 62 S C -0.894 173.602 174.600 -0.173 0.000 1.138 62 S CA -0.164 57.946 58.200 -0.151 0.000 0.844 62 S CB 1.375 64.548 63.200 -0.045 0.000 1.127 62 S HN 1.037 nan 8.310 nan 0.000 0.474 63 C N 0.772 120.099 119.300 0.045 0.000 3.314 63 C HA 0.697 5.159 4.460 0.004 0.000 0.344 63 C C -2.287 172.731 174.990 0.046 0.000 1.461 63 C CA -1.184 57.851 59.018 0.028 0.000 1.249 63 C CB 0.324 28.127 27.740 0.105 0.000 1.632 63 C HN 0.580 nan 8.230 nan 0.000 0.452 64 P HA -0.018 nan 4.420 nan 0.000 0.221 64 P C 1.195 178.611 177.300 0.195 0.000 1.145 64 P CA 1.426 64.546 63.100 0.033 0.000 0.795 64 P CB -0.153 31.532 31.700 -0.026 0.000 0.775 65 F N -1.333 118.577 119.950 -0.068 0.000 2.558 65 F HA 0.004 4.533 4.527 0.003 0.000 0.298 65 F C 1.472 177.199 175.800 -0.122 0.000 1.119 65 F CA -1.166 56.687 58.000 -0.244 0.000 1.451 65 F CB -1.586 37.025 39.000 -0.648 0.000 1.091 65 F HN -0.132 nan 8.300 nan 0.000 0.563 66 C N 1.581 121.033 119.300 0.253 0.000 2.676 66 C HA 0.184 4.646 4.460 0.004 0.000 0.416 66 C C 1.315 176.482 174.990 0.295 0.000 1.299 66 C CA -1.306 57.914 59.018 0.337 0.000 2.048 66 C CB -0.506 27.411 27.740 0.294 0.000 2.713 66 C HN 0.247 nan 8.230 nan 0.000 0.624 67 I N 2.669 123.344 120.570 0.176 0.000 2.872 67 I HA 0.334 4.506 4.170 0.004 0.000 0.291 67 I C 1.362 177.552 176.117 0.121 0.000 1.216 67 I CA 2.056 63.414 61.300 0.097 0.000 1.424 67 I CB 0.476 38.246 38.000 -0.384 0.000 1.351 67 I HN 1.001 nan 8.210 nan 0.000 0.592 68 G N 6.375 115.277 108.800 0.169 0.000 2.217 68 G HA2 -0.264 3.698 3.960 0.004 0.000 0.246 68 G HA3 -0.264 3.698 3.960 0.004 0.000 0.246 68 G C 0.821 175.791 174.900 0.117 0.000 0.990 68 G CA 0.176 45.345 45.100 0.115 0.000 0.627 68 G HN 0.639 nan 8.290 nan 0.000 0.522 69 R N 0.180 120.770 120.500 0.150 0.000 2.546 69 R HA 0.296 4.638 4.340 0.004 0.000 0.320 69 R C 1.313 177.680 176.300 0.111 0.000 1.021 69 R CA 0.284 56.453 56.100 0.116 0.000 1.088 69 R CB 0.304 30.671 30.300 0.111 0.000 1.278 69 R HN 0.345 nan 8.270 nan 0.000 0.557 70 E N 1.480 121.753 120.200 0.122 0.000 2.187 70 E HA -0.213 4.139 4.350 0.004 0.000 0.199 70 E C 1.482 178.097 176.600 0.025 0.000 1.004 70 E CA 1.360 57.798 56.400 0.063 0.000 0.813 70 E CB -0.016 29.714 29.700 0.050 0.000 0.736 70 E HN 0.342 nan 8.360 nan 0.000 0.468 71 Q N -0.118 119.702 119.800 0.034 0.000 2.435 71 Q HA -0.057 4.285 4.340 0.004 0.000 0.207 71 Q C 1.082 177.091 176.000 0.014 0.000 0.956 71 Q CA 0.523 56.336 55.803 0.017 0.000 0.917 71 Q CB 0.185 28.935 28.738 0.020 0.000 0.997 71 Q HN 0.400 nan 8.270 nan 0.000 0.497 72 E N -0.765 119.452 120.200 0.029 0.000 2.489 72 E HA 0.012 4.364 4.350 0.004 0.000 0.193 72 E C -0.133 176.487 176.600 0.034 0.000 1.057 72 E CA -0.267 56.150 56.400 0.028 0.000 0.866 72 E CB 0.455 30.177 29.700 0.037 0.000 0.916 72 E HN 0.204 nan 8.360 nan 0.000 0.500 73 C N 0.992 120.310 119.300 0.030 0.000 2.365 73 C HA 0.654 5.116 4.460 0.004 0.000 0.349 73 C C 0.945 175.915 174.990 -0.034 0.000 1.191 73 C CA -1.065 57.969 59.018 0.027 0.000 2.114 73 C CB 0.961 28.706 27.740 0.007 0.000 2.367 73 C HN 0.376 nan 8.230 nan 0.000 0.530 74 A N 2.832 125.617 122.820 -0.058 0.000 2.475 74 A HA 0.431 4.753 4.320 0.004 0.000 0.239 74 A C -2.333 175.191 177.584 -0.101 0.000 1.087 74 A CA -0.371 51.610 52.037 -0.093 0.000 0.779 74 A CB -0.780 18.148 19.000 -0.120 0.000 1.036 74 A HN 0.738 nan 8.150 nan 0.000 0.506 75 P HA 0.123 nan 4.420 nan 0.000 0.267 75 P C -0.247 176.976 177.300 -0.129 0.000 1.200 75 P CA -0.004 63.043 63.100 -0.088 0.000 0.772 75 P CB 0.417 32.083 31.700 -0.057 0.000 0.855 76 E N 1.907 122.024 120.200 -0.139 0.000 2.366 76 E HA 0.108 4.460 4.350 0.004 0.000 0.266 76 E C 0.098 176.602 176.600 -0.160 0.000 1.051 76 E CA -0.283 55.997 56.400 -0.200 0.000 0.884 76 E CB 0.329 29.905 29.700 -0.206 0.000 1.006 76 E HN 0.337 nan 8.360 nan 0.000 0.417 77 L N 3.605 124.685 121.223 -0.238 0.000 2.349 77 L HA 0.265 4.608 4.340 0.004 0.000 0.200 77 L C 0.138 176.997 176.870 -0.017 0.000 1.064 77 L CA 0.135 54.889 54.840 -0.144 0.000 0.821 77 L CB 0.112 42.045 42.059 -0.210 0.000 1.027 77 L HN 0.587 nan 8.230 nan 0.000 0.476 78 F N -1.265 118.577 119.950 -0.182 0.000 2.817 78 F HA 0.623 5.152 4.527 0.004 0.000 0.317 78 F C -0.890 174.757 175.800 -0.254 0.000 1.168 78 F CA -1.598 56.272 58.000 -0.217 0.000 0.911 78 F CB 0.990 39.881 39.000 -0.183 0.000 1.337 78 F HN -0.150 nan 8.300 nan 0.000 0.464 79 R N 0.468 120.950 120.500 -0.031 0.000 2.855 79 R HA 0.951 5.293 4.340 0.004 0.000 0.266 79 R C -2.333 174.006 176.300 0.065 0.000 1.034 79 R CA -1.212 54.824 56.100 -0.108 0.000 0.944 79 R CB 2.200 32.366 30.300 -0.224 0.000 1.219 79 R HN 0.604 nan 8.270 nan 0.000 0.474 80 V N 1.317 121.283 119.914 0.088 0.000 2.577 80 V HA 0.416 4.539 4.120 0.004 0.000 0.303 80 V C -2.419 173.761 176.094 0.144 0.000 1.042 80 V CA -2.251 60.111 62.300 0.105 0.000 0.872 80 V CB 1.997 33.878 31.823 0.096 0.000 0.998 80 V HN 0.741 nan 8.190 nan 0.000 0.423 81 P HA 0.113 nan 4.420 nan 0.000 0.270 81 P C -0.567 176.764 177.300 0.051 0.000 1.223 81 P CA -0.233 62.908 63.100 0.070 0.000 0.785 81 P CB 0.441 32.179 31.700 0.063 0.000 0.923 82 D N 0.595 121.002 120.400 0.011 0.000 2.531 82 D HA -0.080 4.563 4.640 0.004 0.000 0.239 82 D C 0.317 176.618 176.300 0.003 0.000 1.144 82 D CA 0.902 54.864 54.000 -0.063 0.000 0.869 82 D CB -0.264 40.504 40.800 -0.052 0.000 1.160 82 D HN 0.484 nan 8.370 nan 0.000 0.484 83 H N 0.383 119.486 119.070 0.055 0.000 3.284 83 H HA -0.237 4.321 4.556 0.004 0.000 0.257 83 H C -0.199 175.170 175.328 0.068 0.000 1.091 83 H CA 1.066 57.144 56.048 0.050 0.000 1.190 83 H CB -0.812 28.970 29.762 0.032 0.000 1.268 83 H HN 0.441 nan 8.280 nan 0.000 0.322 84 D N 0.694 121.185 120.400 0.151 0.000 2.401 84 D HA -0.004 4.638 4.640 0.004 0.000 0.254 84 D C -1.309 175.102 176.300 0.186 0.000 1.192 84 D CA -1.518 52.567 54.000 0.142 0.000 0.885 84 D CB 1.027 41.900 40.800 0.121 0.000 1.147 84 D HN 0.176 nan 8.370 nan 0.000 0.478 85 P HA -0.054 nan 4.420 nan 0.000 0.223 85 P C 0.119 177.513 177.300 0.156 0.000 1.151 85 P CA 0.591 63.798 63.100 0.178 0.000 0.787 85 P CB 0.278 32.042 31.700 0.107 0.000 0.788 86 N N 0.932 119.683 118.700 0.083 0.000 3.083 86 N HA 0.053 4.795 4.740 0.004 0.000 0.260 86 N C -0.576 174.938 175.510 0.008 0.000 1.163 86 N CA -0.711 52.322 53.050 -0.027 0.000 1.060 86 N CB -0.190 38.283 38.487 -0.023 0.000 1.345 86 N HN 0.142 nan 8.380 nan 0.000 0.515 87 W N 1.409 122.714 121.300 0.010 0.000 2.303 87 W HA 0.410 5.072 4.660 0.004 0.000 0.334 87 W C 0.002 176.524 176.519 0.004 0.000 1.197 87 W CA -0.710 56.635 57.345 0.001 0.000 1.262 87 W CB 0.742 30.193 29.460 -0.014 0.000 1.153 87 W HN 0.141 nan 8.180 nan 0.000 0.596 88 K N 0.844 121.430 120.400 0.310 0.000 2.350 88 K HA 0.108 4.431 4.320 0.004 0.000 0.196 88 K C 0.081 176.900 176.600 0.364 0.000 1.084 88 K CA 0.286 56.694 56.287 0.201 0.000 0.967 88 K CB 0.327 32.891 32.500 0.106 0.000 0.950 88 K HN 0.440 nan 8.250 nan 0.000 0.512 89 L N -2.187 119.275 121.223 0.399 0.000 2.469 89 L HA 0.604 4.946 4.340 0.004 0.000 0.256 89 L C -1.480 175.351 176.870 -0.065 0.000 1.006 89 L CA -0.985 53.990 54.840 0.226 0.000 0.832 89 L CB 2.009 44.102 42.059 0.056 0.000 1.421 89 L HN -0.258 nan 8.230 nan 0.000 0.410 90 R N 0.689 120.955 120.500 -0.389 0.000 2.673 90 R HA 0.838 5.180 4.340 0.004 0.000 0.281 90 R C -1.657 174.300 176.300 -0.571 0.000 0.991 90 R CA -0.993 54.734 56.100 -0.621 0.000 0.896 90 R CB 2.750 32.445 30.300 -1.008 0.000 1.201 90 R HN 0.544 nan 8.270 nan 0.000 0.457 91 V N 4.899 124.387 119.914 -0.711 0.000 2.357 91 V HA 0.507 4.629 4.120 0.004 0.000 0.284 91 V C 0.035 175.760 176.094 -0.615 0.000 1.018 91 V CA -0.522 61.328 62.300 -0.750 0.000 0.841 91 V CB 1.019 32.093 31.823 -1.249 0.000 0.991 91 V HN 0.650 nan 8.190 nan 0.000 0.437 92 I N 0.846 121.139 120.570 -0.462 0.000 3.145 92 I HA 0.721 4.893 4.170 0.004 0.000 0.313 92 I C -0.247 175.714 176.117 -0.260 0.000 1.122 92 I CA -1.039 60.048 61.300 -0.355 0.000 0.987 92 I CB 2.242 40.021 38.000 -0.367 0.000 1.236 92 I HN 0.428 nan 8.210 nan 0.000 0.453 93 E N 2.241 122.327 120.200 -0.190 0.000 2.366 93 E HA 0.129 4.481 4.350 0.004 0.000 0.266 93 E C -0.643 175.859 176.600 -0.163 0.000 1.051 93 E CA -0.504 55.814 56.400 -0.138 0.000 0.884 93 E CB 0.548 30.195 29.700 -0.088 0.000 1.006 93 E HN 0.435 nan 8.360 nan 0.000 0.417 94 N N 2.422 121.010 118.700 -0.187 0.000 2.470 94 N HA -0.023 4.719 4.740 0.004 0.000 0.268 94 N C 0.403 175.797 175.510 -0.195 0.000 1.136 94 N CA -0.026 52.873 53.050 -0.251 0.000 0.961 94 N CB 1.073 39.197 38.487 -0.606 0.000 1.067 94 N HN 0.368 nan 8.380 nan 0.000 0.468 95 L N 5.068 126.182 121.223 -0.182 0.000 2.217 95 L HA 0.036 4.379 4.340 0.004 0.000 0.211 95 L C -0.217 176.280 176.870 -0.621 0.000 1.107 95 L CA 1.455 56.066 54.840 -0.381 0.000 0.783 95 L CB -0.298 41.491 42.059 -0.450 0.000 0.919 95 L HN 0.531 nan 8.230 nan 0.000 0.442 96 Y N 0.889 121.150 120.300 -0.065 0.000 2.836 96 Y HA 0.448 5.000 4.550 0.004 0.000 0.359 96 Y C -2.132 173.753 175.900 -0.025 0.000 1.060 96 Y CA -3.054 55.026 58.100 -0.033 0.000 1.161 96 Y CB -0.492 37.959 38.460 -0.016 0.000 1.225 96 Y HN 0.100 nan 8.280 nan 0.000 0.621 97 P HA 0.217 nan 4.420 nan 0.000 0.278 97 P C 0.466 177.916 177.300 0.250 0.000 1.238 97 P CA -0.142 63.048 63.100 0.150 0.000 0.794 97 P CB 2.049 33.789 31.700 0.066 0.000 0.955 98 A N 3.445 126.514 122.820 0.415 0.000 2.066 98 A HA 0.082 4.404 4.320 0.004 0.000 0.218 98 A C 0.953 178.560 177.584 0.037 0.000 1.157 98 A CA 1.059 53.178 52.037 0.137 0.000 0.670 98 A CB -0.483 18.525 19.000 0.013 0.000 0.804 98 A HN 0.550 nan 8.150 nan 0.000 0.453 99 L N -1.533 119.701 121.223 0.018 0.000 2.409 99 L HA 0.436 4.778 4.340 0.004 0.000 0.262 99 L C -0.400 176.419 176.870 -0.086 0.000 0.992 99 L CA -0.606 54.190 54.840 -0.073 0.000 0.817 99 L CB 2.342 44.296 42.059 -0.175 0.000 1.350 99 L HN 0.012 nan 8.230 nan 0.000 0.411 100 S N 0.410 116.056 115.700 -0.089 0.000 2.433 100 S HA 0.320 4.792 4.470 0.004 0.000 0.310 100 S C 0.878 175.429 174.600 -0.082 0.000 1.097 100 S CA -0.767 57.399 58.200 -0.057 0.000 1.103 100 S CB 0.957 64.160 63.200 0.005 0.000 0.992 100 S HN 0.715 nan 8.310 nan 0.000 0.469 101 R N 3.810 124.221 120.500 -0.147 0.000 2.280 101 R HA 0.125 4.468 4.340 0.004 0.000 0.207 101 R C 0.430 176.790 176.300 0.100 0.000 1.043 101 R CA 0.844 56.834 56.100 -0.183 0.000 1.006 101 R CB -0.356 29.839 30.300 -0.174 0.000 0.885 101 R HN 0.402 nan 8.270 nan 0.000 0.467 102 N N 0.643 119.385 118.700 0.070 0.000 2.336 102 N HA 0.090 4.832 4.740 0.004 0.000 0.189 102 N C 0.583 176.105 175.510 0.020 0.000 1.113 102 N CA 0.438 53.514 53.050 0.043 0.000 0.858 102 N CB 0.499 39.002 38.487 0.026 0.000 0.970 102 N HN 0.300 nan 8.380 nan 0.000 0.471 103 L N 0.267 121.532 121.223 0.070 0.000 2.741 103 L HA 0.195 4.537 4.340 0.004 0.000 0.237 103 L C 1.919 178.654 176.870 -0.224 0.000 1.178 103 L CA 0.037 54.881 54.840 0.007 0.000 0.973 103 L CB 0.119 42.229 42.059 0.086 0.000 1.255 103 L HN 0.066 nan 8.230 nan 0.000 0.498 104 E N 0.829 120.727 120.200 -0.504 0.000 2.058 104 E HA -0.242 4.110 4.350 0.004 0.000 0.194 104 E C 2.036 178.286 176.600 -0.584 0.000 0.997 104 E CA 2.155 57.850 56.400 -1.174 0.000 0.801 104 E CB 0.226 29.418 29.700 -0.847 0.000 0.746 104 E HN 0.528 nan 8.360 nan 0.000 0.450 105 T N -1.507 112.871 114.554 -0.293 0.000 2.904 105 T HA -0.115 4.237 4.350 0.004 0.000 0.267 105 T C 1.761 176.377 174.700 -0.139 0.000 1.059 105 T CA 1.000 62.993 62.100 -0.177 0.000 1.137 105 T CB -0.254 68.553 68.868 -0.103 0.000 0.879 105 T HN 0.232 nan 8.240 nan 0.000 0.467 106 Q N 1.090 120.813 119.800 -0.128 0.000 2.226 106 Q HA -0.008 4.334 4.340 0.004 0.000 0.204 106 Q C 2.528 178.479 176.000 -0.081 0.000 0.975 106 Q CA 1.261 57.015 55.803 -0.081 0.000 0.866 106 Q CB -0.384 28.323 28.738 -0.052 0.000 0.915 106 Q HN 0.512 nan 8.270 nan 0.000 0.440 107 S N 0.400 116.011 115.700 -0.149 0.000 2.399 107 S HA -0.079 4.394 4.470 0.004 0.000 0.231 107 S C 0.861 175.425 174.600 -0.059 0.000 1.022 107 S CA 0.856 58.998 58.200 -0.095 0.000 0.983 107 S CB -0.198 62.888 63.200 -0.190 0.000 0.803 107 S HN 0.456 nan 8.310 nan 0.000 0.480 117 T N 2.405 116.965 114.554 0.010 0.000 2.952 117 T HA 0.673 5.025 4.350 0.004 0.000 0.305 117 T C -1.135 173.574 174.700 0.014 0.000 1.064 117 T CA -0.625 61.481 62.100 0.011 0.000 1.008 117 T CB 1.477 70.350 68.868 0.009 0.000 1.078 117 T HN 0.334 nan 8.240 nan 0.000 0.459 118 I N 1.133 121.714 120.570 0.018 0.000 2.969 118 I HA 0.815 4.988 4.170 0.004 0.000 0.307 118 I C 0.224 176.359 176.117 0.030 0.000 1.149 118 I CA -1.569 59.746 61.300 0.025 0.000 1.008 118 I CB 1.817 39.837 38.000 0.034 0.000 1.232 118 I HN 0.451 nan 8.210 nan 0.000 0.435 119 V N 0.886 120.821 119.914 0.035 0.000 2.872 119 V HA 0.348 4.470 4.120 0.004 0.000 0.307 119 V C 1.009 177.142 176.094 0.065 0.000 1.072 119 V CA 0.400 62.725 62.300 0.043 0.000 1.148 119 V CB 0.609 32.455 31.823 0.038 0.000 0.954 119 V HN 1.036 nan 8.190 nan 0.000 0.490 120 G N 4.073 112.904 108.800 0.050 0.000 3.401 120 G HA2 0.248 4.210 3.960 0.004 0.000 0.251 120 G HA3 0.248 4.210 3.960 0.004 0.000 0.251 120 G C -0.301 174.623 174.900 0.040 0.000 0.960 120 G CA -0.291 44.828 45.100 0.031 0.000 1.900 120 G HN 0.839 nan 8.290 nan 0.000 0.645 121 F N 1.829 121.729 119.950 -0.083 0.000 2.412 121 F HA 0.675 5.204 4.527 0.004 0.000 0.348 121 F C 0.574 176.267 175.800 -0.180 0.000 1.102 121 F CA -0.102 57.811 58.000 -0.145 0.000 1.196 121 F CB 1.349 40.270 39.000 -0.131 0.000 1.144 121 F HN 0.362 nan 8.300 nan 0.000 0.541 122 G N 3.867 111.890 108.800 -1.296 0.000 2.325 122 G HA2 0.380 4.342 3.960 0.004 0.000 0.295 122 G HA3 0.380 4.342 3.960 0.004 0.000 0.295 122 G C -2.217 171.967 174.900 -1.194 0.000 1.274 122 G CA -0.965 43.288 45.100 -1.413 0.000 0.857 122 G HN 0.500 nan 8.290 nan 0.000 0.499 123 F N 0.281 119.975 119.950 -0.426 0.000 2.520 123 F HA 0.634 5.163 4.527 0.004 0.000 0.322 123 F C 0.039 175.788 175.800 -0.086 0.000 1.103 123 F CA -0.561 57.307 58.000 -0.220 0.000 0.926 123 F CB 2.474 41.346 39.000 -0.215 0.000 1.154 123 F HN 0.560 nan 8.300 nan 0.000 0.453 124 H N 2.766 121.856 119.070 0.033 0.000 2.906 124 H HA 0.386 4.944 4.556 0.004 0.000 0.324 124 H C -1.594 173.724 175.328 -0.017 0.000 0.973 124 H CA -0.836 55.213 56.048 0.003 0.000 1.321 124 H CB 0.808 30.569 29.762 -0.003 0.000 1.535 124 H HN 0.607 nan 8.280 nan 0.000 0.518 125 D N 3.548 124.025 120.400 0.127 0.000 2.490 125 D HA 0.329 4.972 4.640 0.004 0.000 0.232 125 D C -0.676 175.547 176.300 -0.130 0.000 1.053 125 D CA -0.557 53.403 54.000 -0.066 0.000 0.914 125 D CB 3.026 43.768 40.800 -0.095 0.000 1.431 125 D HN 0.179 nan 8.370 nan 0.000 0.483 126 V N 0.749 120.529 119.914 -0.223 0.000 2.680 126 V HA 0.428 4.550 4.120 0.004 0.000 0.309 126 V C -0.291 175.613 176.094 -0.317 0.000 1.052 126 V CA -0.803 61.336 62.300 -0.268 0.000 0.908 126 V CB 2.271 33.899 31.823 -0.324 0.000 1.001 126 V HN 0.302 nan 8.190 nan 0.000 0.431 127 V N 5.538 125.295 119.914 -0.262 0.000 2.350 127 V HA 0.451 4.573 4.120 0.004 0.000 0.285 127 V C -0.109 175.834 176.094 -0.251 0.000 1.014 127 V CA -0.345 61.814 62.300 -0.236 0.000 0.831 127 V CB 1.346 33.141 31.823 -0.046 0.000 1.000 127 V HN 0.657 nan 8.190 nan 0.000 0.433 128 I N 4.201 124.560 120.570 -0.351 0.000 2.379 128 I HA 0.242 4.414 4.170 0.004 0.000 0.290 128 I C 1.093 177.198 176.117 -0.020 0.000 1.063 128 I CA 0.136 61.279 61.300 -0.262 0.000 1.351 128 I CB 0.960 38.685 38.000 -0.458 0.000 1.410 128 I HN 0.673 nan 8.210 nan 0.000 0.505 129 E N 2.960 123.216 120.200 0.093 0.000 2.474 129 E HA 0.079 4.431 4.350 0.004 0.000 0.194 129 E C 0.223 176.921 176.600 0.162 0.000 1.041 129 E CA 0.105 56.564 56.400 0.098 0.000 0.874 129 E CB 0.579 30.324 29.700 0.076 0.000 0.914 129 E HN 0.523 nan 8.360 nan 0.000 0.498 130 S N -0.450 115.421 115.700 0.285 0.000 2.537 130 S HA 0.222 4.694 4.470 0.004 0.000 0.270 130 S C -2.327 172.474 174.600 0.336 0.000 1.142 130 S CA -1.496 56.840 58.200 0.228 0.000 0.870 130 S CB 1.338 64.575 63.200 0.061 0.000 1.112 130 S HN -0.215 nan 8.310 nan 0.000 0.466 131 P HA 0.053 nan 4.420 nan 0.000 0.222 131 P C 0.159 177.458 177.300 -0.003 0.000 1.153 131 P CA 0.605 63.479 63.100 -0.377 0.000 0.798 131 P CB -0.062 31.183 31.700 -0.759 0.000 0.796 132 V N 0.856 120.766 119.914 -0.007 0.000 2.465 132 V HA 0.088 4.210 4.120 0.004 0.000 0.279 132 V C 1.925 177.959 176.094 -0.100 0.000 1.045 132 V CA -0.112 62.188 62.300 -0.001 0.000 0.938 132 V CB 0.545 32.346 31.823 -0.038 0.000 0.986 132 V HN 0.040 nan 8.190 nan 0.000 0.467 133 H N 3.831 122.838 119.070 -0.105 0.000 2.353 133 H HA -0.145 4.413 4.556 0.004 0.000 0.300 133 H C 2.152 177.327 175.328 -0.256 0.000 1.090 133 H CA 2.264 58.168 56.048 -0.241 0.000 1.327 133 H CB 0.373 30.142 29.762 0.011 0.000 1.383 133 H HN 0.757 nan 8.280 nan 0.000 0.508 134 S N -0.246 115.426 115.700 -0.046 0.000 2.528 134 S HA 0.100 4.572 4.470 0.004 0.000 0.219 134 S C 0.653 175.206 174.600 -0.078 0.000 0.985 134 S CA -0.302 57.879 58.200 -0.032 0.000 0.914 134 S CB 0.087 63.303 63.200 0.026 0.000 0.776 134 S HN 0.150 nan 8.310 nan 0.000 0.526 135 I N 3.002 123.506 120.570 -0.111 0.000 2.533 135 I HA 0.266 4.438 4.170 0.004 0.000 0.284 135 I C 0.587 176.651 176.117 -0.088 0.000 1.109 135 I CA 0.232 61.486 61.300 -0.077 0.000 1.412 135 I CB 0.126 38.089 38.000 -0.061 0.000 1.396 135 I HN 0.416 nan 8.210 nan 0.000 0.543 136 Q N 3.516 123.297 119.800 -0.031 0.000 2.204 136 Q HA 0.253 4.596 4.340 0.004 0.000 0.254 136 Q C 0.948 176.978 176.000 0.049 0.000 0.981 136 Q CA -0.793 55.011 55.803 0.003 0.000 0.897 136 Q CB 2.195 30.953 28.738 0.032 0.000 1.273 136 Q HN 0.479 nan 8.270 nan 0.000 0.464 137 L N 1.441 122.721 121.223 0.095 0.000 1.971 137 L HA -0.282 4.061 4.340 0.004 0.000 0.215 137 L C 2.199 179.140 176.870 0.119 0.000 1.072 137 L CA 2.665 57.583 54.840 0.131 0.000 0.758 137 L CB -0.627 41.565 42.059 0.221 0.000 0.889 137 L HN 0.881 nan 8.230 nan 0.000 0.433 138 S N -1.600 114.182 115.700 0.136 0.000 2.440 138 S HA -0.218 4.255 4.470 0.004 0.000 0.240 138 S C 1.578 176.215 174.600 0.062 0.000 1.014 138 S CA 1.377 59.632 58.200 0.091 0.000 0.980 138 S CB -0.870 62.380 63.200 0.084 0.000 0.775 138 S HN 0.575 nan 8.310 nan 0.000 0.499 139 D N 1.282 121.714 120.400 0.055 0.000 2.277 139 D HA 0.211 4.853 4.640 0.004 0.000 0.208 139 D C 0.780 177.099 176.300 0.030 0.000 0.962 139 D CA 0.307 54.328 54.000 0.035 0.000 0.865 139 D CB -0.155 40.659 40.800 0.022 0.000 0.939 139 D HN 0.500 nan 8.370 nan 0.000 0.510 140 I N 2.583 123.176 120.570 0.037 0.000 2.720 140 I HA -0.017 4.155 4.170 0.004 0.000 0.287 140 I C 1.000 177.136 176.117 0.032 0.000 1.090 140 I CA -0.499 60.821 61.300 0.033 0.000 1.384 140 I CB 0.635 38.658 38.000 0.038 0.000 1.420 140 I HN -0.065 nan 8.210 nan 0.000 0.575 141 D N 5.154 125.570 120.400 0.027 0.000 2.329 141 D HA 0.155 4.797 4.640 0.004 0.000 0.246 141 D C -2.242 174.076 176.300 0.030 0.000 1.111 141 D CA -1.641 52.376 54.000 0.027 0.000 0.941 141 D CB 1.232 42.045 40.800 0.023 0.000 1.169 141 D HN 0.152 nan 8.370 nan 0.000 0.441 142 P HA -0.213 nan 4.420 nan 0.000 0.217 142 P C 1.787 179.108 177.300 0.035 0.000 1.158 142 P CA 0.949 64.070 63.100 0.036 0.000 0.887 142 P CB 0.138 31.863 31.700 0.042 0.000 0.792 143 V N -0.237 119.697 119.914 0.033 0.000 2.252 143 V HA -0.244 3.878 4.120 0.004 0.000 0.249 143 V C 2.596 178.705 176.094 0.024 0.000 1.056 143 V CA 2.638 64.956 62.300 0.030 0.000 1.022 143 V CB -1.890 29.949 31.823 0.027 0.000 0.641 143 V HN 0.212 nan 8.190 nan 0.000 0.445 144 G N -0.498 108.316 108.800 0.023 0.000 2.418 144 G HA2 -0.219 3.743 3.960 0.004 0.000 0.217 144 G HA3 -0.219 3.743 3.960 0.004 0.000 0.217 144 G C 1.570 176.479 174.900 0.014 0.000 1.158 144 G CA 1.071 46.184 45.100 0.021 0.000 0.771 144 G HN 0.506 nan 8.290 nan 0.000 0.545 145 I N 1.296 121.878 120.570 0.020 0.000 2.226 145 I HA -0.069 4.103 4.170 0.004 0.000 0.245 145 I C 3.097 179.214 176.117 -0.000 0.000 1.100 145 I CA 0.972 62.282 61.300 0.016 0.000 1.374 145 I CB -0.488 37.532 38.000 0.033 0.000 1.057 145 I HN 0.226 nan 8.210 nan 0.000 0.413 146 G N 0.450 109.259 108.800 0.015 0.000 2.469 146 G HA2 -0.277 3.685 3.960 0.004 0.000 0.220 146 G HA3 -0.277 3.685 3.960 0.004 0.000 0.220 146 G C 1.306 176.204 174.900 -0.002 0.000 1.136 146 G CA 1.134 46.245 45.100 0.020 0.000 0.759 146 G HN 0.293 nan 8.290 nan 0.000 0.562 147 D N 0.416 120.811 120.400 -0.009 0.000 2.144 147 D HA -0.040 4.602 4.640 0.004 0.000 0.200 147 D C 2.571 178.835 176.300 -0.060 0.000 0.978 147 D CA 0.392 54.383 54.000 -0.015 0.000 0.833 147 D CB -0.103 40.700 40.800 0.004 0.000 0.961 147 D HN 0.386 nan 8.370 nan 0.000 0.470 148 I N 0.501 121.002 120.570 -0.114 0.000 2.226 148 I HA -0.234 3.938 4.170 0.004 0.000 0.245 148 I C 2.333 178.132 176.117 -0.529 0.000 1.100 148 I CA 0.654 61.779 61.300 -0.292 0.000 1.374 148 I CB -0.143 37.706 38.000 -0.251 0.000 1.057 148 I HN -0.037 nan 8.210 nan 0.000 0.413 149 L N 0.138 121.198 121.223 -0.272 0.000 2.131 149 L HA -0.222 4.120 4.340 0.004 0.000 0.210 149 L C 2.424 179.372 176.870 0.130 0.000 1.092 149 L CA 1.003 55.833 54.840 -0.017 0.000 0.759 149 L CB -0.430 41.735 42.059 0.176 0.000 0.903 149 L HN 0.254 nan 8.230 nan 0.000 0.435 150 I N -0.118 120.464 120.570 0.020 0.000 2.406 150 I HA -0.147 4.025 4.170 0.004 0.000 0.249 150 I C 2.783 178.930 176.117 0.050 0.000 1.122 150 I CA 1.258 62.572 61.300 0.023 0.000 1.431 150 I CB -1.297 36.696 38.000 -0.012 0.000 1.087 150 I HN 0.158 nan 8.210 nan 0.000 0.424 151 A N 0.479 123.323 122.820 0.041 0.000 1.902 151 A HA -0.237 4.085 4.320 0.004 0.000 0.217 151 A C 2.166 179.916 177.584 0.276 0.000 1.181 151 A CA 1.411 53.559 52.037 0.186 0.000 0.623 151 A CB -0.863 18.217 19.000 0.133 0.000 0.818 151 A HN 0.320 nan 8.150 nan 0.000 0.443 152 Y N 0.216 120.613 120.300 0.161 0.000 2.128 152 Y HA -0.220 4.333 4.550 0.004 0.000 0.284 152 Y C 2.386 178.399 175.900 0.189 0.000 1.154 152 Y CA 1.317 59.491 58.100 0.123 0.000 1.149 152 Y CB -0.815 37.691 38.460 0.076 0.000 0.976 152 Y HN 0.399 nan 8.280 nan 0.000 0.505 153 K N 0.846 121.506 120.400 0.433 0.000 2.009 153 K HA -0.275 4.047 4.320 0.004 0.000 0.210 153 K C 2.306 178.961 176.600 0.092 0.000 1.049 153 K CA 2.044 58.472 56.287 0.234 0.000 0.929 153 K CB -0.242 32.290 32.500 0.053 0.000 0.714 153 K HN 0.235 nan 8.250 nan 0.000 0.440 154 K N 0.352 120.776 120.400 0.039 0.000 2.020 154 K HA -0.242 4.080 4.320 0.004 0.000 0.212 154 K C 2.361 178.943 176.600 -0.030 0.000 1.050 154 K CA 1.653 57.879 56.287 -0.103 0.000 0.929 154 K CB -0.176 32.105 32.500 -0.365 0.000 0.714 154 K HN -0.040 nan 8.250 nan 0.000 0.443 155 R N 1.324 121.929 120.500 0.176 0.000 2.083 155 R HA -0.051 4.291 4.340 0.004 0.000 0.237 155 R C 2.096 178.392 176.300 -0.005 0.000 1.137 155 R CA 1.697 57.895 56.100 0.165 0.000 0.951 155 R CB -0.857 29.561 30.300 0.196 0.000 0.851 155 R HN 0.376 nan 8.270 nan 0.000 0.434 156 I N 0.950 121.519 120.570 -0.001 0.000 2.145 156 I HA -0.382 3.791 4.170 0.004 0.000 0.244 156 I C 1.704 177.731 176.117 -0.150 0.000 1.075 156 I CA 1.731 62.986 61.300 -0.075 0.000 1.332 156 I CB -0.485 37.508 38.000 -0.012 0.000 1.033 156 I HN 0.235 nan 8.210 nan 0.000 0.410 157 N N 0.507 119.111 118.700 -0.160 0.000 2.223 157 N HA -0.179 4.564 4.740 0.004 0.000 0.185 157 N C 1.832 177.257 175.510 -0.141 0.000 1.016 157 N CA 1.142 54.066 53.050 -0.209 0.000 0.863 157 N CB -0.276 38.099 38.487 -0.186 0.000 0.983 157 N HN 0.519 nan 8.380 nan 0.000 0.429 158 Q N 0.402 120.136 119.800 -0.110 0.000 2.050 158 Q HA -0.020 4.322 4.340 0.004 0.000 0.202 158 Q C 2.116 178.065 176.000 -0.085 0.000 0.980 158 Q CA 1.017 56.768 55.803 -0.088 0.000 0.840 158 Q CB -0.119 28.573 28.738 -0.076 0.000 0.898 158 Q HN 0.393 nan 8.270 nan 0.000 0.424 159 I N 0.664 121.128 120.570 -0.177 0.000 2.315 159 I HA -0.216 3.956 4.170 0.004 0.000 0.248 159 I C 2.255 178.360 176.117 -0.019 0.000 1.117 159 I CA 0.783 61.924 61.300 -0.264 0.000 1.404 159 I CB -0.322 37.479 38.000 -0.333 0.000 1.071 159 I HN 0.133 nan 8.210 nan 0.000 0.419 160 A N -0.133 122.658 122.820 -0.048 0.000 2.172 160 A HA -0.205 4.117 4.320 0.004 0.000 0.216 160 A C 2.154 179.752 177.584 0.024 0.000 1.154 160 A CA 1.108 53.129 52.037 -0.027 0.000 0.701 160 A CB -0.509 18.405 19.000 -0.143 0.000 0.789 160 A HN 0.453 nan 8.150 nan 0.000 0.465 161 Q N -0.369 119.461 119.800 0.051 0.000 2.436 161 Q HA -0.043 4.299 4.340 0.004 0.000 0.209 161 Q C -0.201 175.806 176.000 0.011 0.000 0.965 161 Q CA 0.448 56.258 55.803 0.012 0.000 0.910 161 Q CB -0.009 28.705 28.738 -0.039 0.000 0.980 161 Q HN 0.775 nan 8.270 nan 0.000 0.491 162 H N -0.250 118.853 119.070 0.054 0.000 2.652 162 H HA 0.001 4.559 4.556 0.004 0.000 0.298 162 H C -0.132 175.271 175.328 0.125 0.000 1.076 162 H CA -0.263 55.865 56.048 0.133 0.000 1.360 162 H CB 1.396 31.334 29.762 0.294 0.000 1.421 162 H HN 0.161 nan 8.280 nan 0.000 0.464 163 D N 1.964 122.466 120.400 0.171 0.000 2.310 163 D HA -0.141 4.501 4.640 0.004 0.000 0.212 163 D C 1.715 178.110 176.300 0.158 0.000 0.965 163 D CA 1.147 55.223 54.000 0.126 0.000 0.879 163 D CB 0.434 41.273 40.800 0.065 0.000 0.921 163 D HN 0.514 nan 8.370 nan 0.000 0.510 164 S N -0.515 115.318 115.700 0.222 0.000 2.481 164 S HA -0.019 4.453 4.470 0.004 0.000 0.231 164 S C 0.889 175.681 174.600 0.320 0.000 0.996 164 S CA 0.118 58.468 58.200 0.251 0.000 0.942 164 S CB 0.125 63.473 63.200 0.247 0.000 0.768 164 S HN 0.121 nan 8.310 nan 0.000 0.520 165 I N 3.123 123.879 120.570 0.310 0.000 2.353 165 I HA 0.348 4.520 4.170 0.004 0.000 0.293 165 I C 0.322 176.538 176.117 0.165 0.000 0.992 165 I CA -0.274 61.164 61.300 0.230 0.000 1.268 165 I CB 1.133 39.269 38.000 0.226 0.000 1.387 165 I HN 0.164 nan 8.210 nan 0.000 0.478 166 N N 4.613 123.403 118.700 0.151 0.000 2.257 166 N HA 0.054 4.797 4.740 0.004 0.000 0.200 166 N C -0.680 174.965 175.510 0.226 0.000 1.163 166 N CA 0.305 53.450 53.050 0.160 0.000 0.891 166 N CB 1.432 40.003 38.487 0.140 0.000 1.067 166 N HN 0.600 nan 8.380 nan 0.000 0.497 167 Y N 0.333 120.655 120.300 0.036 0.000 2.480 167 Y HA 0.437 4.989 4.550 0.005 0.000 0.329 167 Y C -1.665 174.233 175.900 -0.004 0.000 1.127 167 Y CA -0.814 57.296 58.100 0.017 0.000 1.037 167 Y CB 1.350 39.813 38.460 0.005 0.000 1.320 167 Y HN -0.231 nan 8.280 nan 0.000 0.446 168 I N 5.522 125.669 120.570 -0.706 0.000 2.382 168 I HA 0.280 4.452 4.170 0.004 0.000 0.286 168 I C -0.946 174.776 176.117 -0.657 0.000 1.002 168 I CA -0.802 60.206 61.300 -0.487 0.000 1.135 168 I CB 1.778 39.592 38.000 -0.309 0.000 1.288 168 I HN 0.508 nan 8.210 nan 0.000 0.448 169 Q N 6.368 125.991 119.800 -0.296 0.000 2.360 169 Q HA 0.421 4.763 4.340 0.004 0.000 0.254 169 Q C -1.325 174.622 176.000 -0.088 0.000 0.975 169 Q CA -0.378 55.341 55.803 -0.140 0.000 0.912 169 Q CB 1.324 30.100 28.738 0.063 0.000 1.212 169 Q HN 0.504 nan 8.270 nan 0.000 0.452 170 V N 6.385 126.149 119.914 -0.250 0.000 2.539 170 V HA 0.716 4.838 4.120 0.004 0.000 0.292 170 V C -0.283 175.720 176.094 -0.152 0.000 1.045 170 V CA -0.370 61.694 62.300 -0.394 0.000 0.945 170 V CB 0.325 31.665 31.823 -0.804 0.000 0.993 170 V HN 0.762 nan 8.190 nan 0.000 0.464 171 F N 1.568 121.350 119.950 -0.281 0.000 2.770 171 F HA 0.788 5.318 4.527 0.005 0.000 0.313 171 F C -1.134 174.512 175.800 -0.257 0.000 1.154 171 F CA -1.322 56.567 58.000 -0.185 0.000 0.923 171 F CB 1.925 40.833 39.000 -0.153 0.000 1.301 171 F HN 0.441 nan 8.300 nan 0.000 0.449 172 K N 1.602 121.853 120.400 -0.250 0.000 2.501 172 K HA 0.520 4.842 4.320 0.004 0.000 0.252 172 K C -1.999 174.470 176.600 -0.219 0.000 0.934 172 K CA -0.797 55.221 56.287 -0.448 0.000 0.797 172 K CB 1.666 33.540 32.500 -1.044 0.000 1.270 172 K HN 0.776 nan 8.250 nan 0.000 0.431 173 N N 3.411 122.016 118.700 -0.159 0.000 2.392 173 N HA 0.176 4.918 4.740 0.004 0.000 0.283 173 N C -1.475 173.849 175.510 -0.309 0.000 1.003 173 N CA -0.513 52.435 53.050 -0.170 0.000 0.892 173 N CB 2.012 40.483 38.487 -0.026 0.000 1.193 173 N HN 0.583 nan 8.380 nan 0.000 0.487 174 Q N 1.176 120.666 119.800 -0.518 0.000 2.310 174 Q HA 0.554 4.896 4.340 0.004 0.000 0.270 174 Q C -0.560 175.244 176.000 -0.326 0.000 1.025 174 Q CA -0.633 54.879 55.803 -0.484 0.000 0.772 174 Q CB 1.236 29.494 28.738 -0.800 0.000 1.253 174 Q HN 0.805 nan 8.270 nan 0.000 0.450 175 G N 1.613 110.307 108.800 -0.177 0.000 2.788 175 G HA2 -0.041 3.922 3.960 0.004 0.000 0.686 175 G HA3 -0.041 3.922 3.960 0.004 0.000 0.686 175 G C 0.296 175.150 174.900 -0.078 0.000 1.147 175 G CA -0.277 44.760 45.100 -0.105 0.000 0.755 175 G HN 0.887 nan 8.290 nan 0.000 0.634 176 A N 1.179 123.970 122.820 -0.049 0.000 1.908 176 A HA 0.126 4.448 4.320 0.004 0.000 0.218 176 A C 2.794 180.355 177.584 -0.038 0.000 1.181 176 A CA 3.153 55.167 52.037 -0.038 0.000 0.627 176 A CB -0.632 18.351 19.000 -0.027 0.000 0.818 176 A HN 2.436 nan 8.150 nan 0.000 0.445 177 S N -0.586 115.093 115.700 -0.035 0.000 2.489 177 S HA 0.313 4.785 4.470 0.004 0.000 0.228 177 S C 1.568 176.147 174.600 -0.035 0.000 0.995 177 S CA 0.861 59.044 58.200 -0.029 0.000 0.934 177 S CB -0.280 62.909 63.200 -0.018 0.000 0.771 177 S HN 0.873 nan 8.310 nan 0.000 0.522 178 A N 0.351 123.139 122.820 -0.053 0.000 2.302 178 A HA 0.595 4.917 4.320 0.004 0.000 0.219 178 A C 1.640 179.189 177.584 -0.059 0.000 1.243 178 A CA 0.376 52.373 52.037 -0.067 0.000 0.856 178 A CB -1.205 17.732 19.000 -0.105 0.000 0.893 178 A HN 1.480 nan 8.150 nan 0.000 0.491 179 G N -1.821 106.952 108.800 -0.045 0.000 2.195 179 G HA2 0.069 4.031 3.960 0.004 0.000 0.246 179 G HA3 0.069 4.031 3.960 0.004 0.000 0.246 179 G C 0.530 175.419 174.900 -0.019 0.000 0.984 179 G CA 0.116 45.198 45.100 -0.029 0.000 0.633 179 G HN 1.667 nan 8.290 nan 0.000 0.525 180 A N 0.591 123.390 122.820 -0.035 0.000 2.546 180 A HA 0.615 4.938 4.320 0.004 0.000 0.243 180 A C 1.531 179.103 177.584 -0.021 0.000 1.063 180 A CA 1.586 53.606 52.037 -0.028 0.000 0.757 180 A CB 0.336 19.302 19.000 -0.057 0.000 0.991 180 A HN 1.740 nan 8.150 nan 0.000 0.503 181 S N 2.078 117.772 115.700 -0.011 0.000 2.539 181 S HA 0.237 4.709 4.470 0.004 0.000 0.226 181 S C 0.548 175.126 174.600 -0.036 0.000 1.054 181 S CA -0.158 58.024 58.200 -0.030 0.000 0.910 181 S CB 0.106 63.280 63.200 -0.043 0.000 0.818 181 S HN 0.573 nan 8.310 nan 0.000 0.490 182 M N 3.378 122.967 119.600 -0.018 0.000 2.157 182 M HA 0.394 4.876 4.480 0.004 0.000 0.354 182 M C 1.064 177.374 176.300 0.017 0.000 1.170 182 M CA -0.145 55.136 55.300 -0.031 0.000 1.060 182 M CB 1.042 33.596 32.600 -0.078 0.000 1.615 182 M HN 0.459 nan 8.290 nan 0.000 0.460 183 S N 1.321 117.044 115.700 0.038 0.000 2.489 183 S HA -0.053 4.419 4.470 0.004 0.000 0.228 183 S C 0.665 175.181 174.600 -0.141 0.000 0.995 183 S CA 0.247 58.453 58.200 0.010 0.000 0.934 183 S CB -0.465 62.800 63.200 0.107 0.000 0.771 183 S HN 0.779 nan 8.310 nan 0.000 0.522 184 H N 2.099 121.008 119.070 -0.268 0.000 2.852 184 H HA 0.372 4.931 4.556 0.004 0.000 0.362 184 H C 0.151 175.426 175.328 -0.088 0.000 1.122 184 H CA 0.588 56.418 56.048 -0.363 0.000 1.419 184 H CB 0.621 30.372 29.762 -0.020 0.000 1.401 184 H HN 0.233 nan 8.280 nan 0.000 0.609 185 S N 2.600 118.240 115.700 -0.099 0.000 2.430 185 S HA 0.437 4.909 4.470 0.004 0.000 0.282 185 S C -0.059 174.648 174.600 0.179 0.000 1.186 185 S CA 0.111 58.327 58.200 0.026 0.000 1.060 185 S CB -0.640 62.529 63.200 -0.051 0.000 0.966 185 S HN 0.860 nan 8.310 nan 0.000 0.501 186 G N 2.924 111.782 108.800 0.097 0.000 2.690 186 G HA2 0.662 4.624 3.960 0.004 0.000 0.291 186 G HA3 0.662 4.624 3.960 0.004 0.000 0.291 186 G C -1.090 173.784 174.900 -0.043 0.000 1.403 186 G CA -0.557 44.564 45.100 0.034 0.000 0.864 186 G HN 0.895 nan 8.290 nan 0.000 0.480 187 S N -0.815 114.835 115.700 -0.083 0.000 2.811 187 S HA 0.862 5.334 4.470 0.004 0.000 0.311 187 S C -0.821 173.597 174.600 -0.303 0.000 1.152 187 S CA -0.916 57.170 58.200 -0.189 0.000 0.864 187 S CB 2.153 65.334 63.200 -0.032 0.000 1.226 187 S HN 0.730 nan 8.310 nan 0.000 0.541 188 Q N -0.521 118.913 119.800 -0.610 0.000 2.511 188 Q HA 0.608 4.950 4.340 0.004 0.000 0.289 188 Q C -1.674 173.923 176.000 -0.672 0.000 1.021 188 Q CA -0.648 54.777 55.803 -0.629 0.000 0.785 188 Q CB 2.519 30.809 28.738 -0.746 0.000 1.472 188 Q HN 0.714 nan 8.270 nan 0.000 0.411 189 M N 1.640 121.057 119.600 -0.305 0.000 2.393 189 M HA 0.602 5.084 4.480 0.004 0.000 0.299 189 M C -1.212 175.078 176.300 -0.018 0.000 1.103 189 M CA -0.630 54.555 55.300 -0.192 0.000 0.910 189 M CB 2.573 35.068 32.600 -0.175 0.000 1.659 189 M HN 0.600 nan 8.290 nan 0.000 0.445 190 M N 2.788 122.380 119.600 -0.014 0.000 2.067 190 M HA 0.689 5.171 4.480 0.004 0.000 0.286 190 M C -1.315 174.953 176.300 -0.054 0.000 0.922 190 M CA -0.125 55.149 55.300 -0.043 0.000 0.937 190 M CB 1.533 34.096 32.600 -0.062 0.000 1.550 190 M HN 0.825 nan 8.290 nan 0.000 0.433 191 A N 6.026 128.826 122.820 -0.033 0.000 2.362 191 A HA 0.707 5.029 4.320 0.004 0.000 0.276 191 A C -1.052 176.480 177.584 -0.087 0.000 1.153 191 A CA -0.391 51.632 52.037 -0.025 0.000 0.813 191 A CB 0.128 19.193 19.000 0.107 0.000 1.081 191 A HN 0.887 nan 8.150 nan 0.000 0.507 192 L N 4.681 125.886 121.223 -0.031 0.000 2.346 192 L HA 0.432 4.774 4.340 0.004 0.000 0.274 192 L C -1.456 175.428 176.870 0.023 0.000 1.007 192 L CA -1.963 52.864 54.840 -0.021 0.000 0.818 192 L CB 2.613 44.709 42.059 0.062 0.000 1.284 192 L HN 0.558 nan 8.230 nan 0.000 0.424 193 P HA -0.032 nan 4.420 nan 0.000 0.241 193 P C -0.068 177.293 177.300 0.102 0.000 1.191 193 P CA 0.600 63.768 63.100 0.113 0.000 0.771 193 P CB 0.298 32.094 31.700 0.160 0.000 0.929 194 V N -3.756 116.204 119.914 0.077 0.000 2.876 194 V HA 0.464 4.586 4.120 0.004 0.000 0.312 194 V C -0.125 176.007 176.094 0.063 0.000 1.085 194 V CA -1.389 60.949 62.300 0.064 0.000 0.945 194 V CB 2.030 33.876 31.823 0.038 0.000 1.017 194 V HN -0.342 nan 8.190 nan 0.000 0.428 195 V N 5.242 125.180 119.914 0.040 0.000 2.446 195 V HA 0.258 4.380 4.120 0.004 0.000 0.276 195 V C -1.341 174.706 176.094 -0.079 0.000 1.030 195 V CA -0.512 61.771 62.300 -0.028 0.000 1.033 195 V CB 0.244 32.053 31.823 -0.024 0.000 0.993 195 V HN 0.948 nan 8.190 nan 0.000 0.477 196 P HA 0.314 nan 4.420 nan 0.000 0.276 196 P C -2.334 174.899 177.300 -0.112 0.000 1.261 196 P CA -1.898 61.137 63.100 -0.109 0.000 0.800 196 P CB 0.599 32.233 31.700 -0.110 0.000 1.066 197 P HA -0.129 nan 4.420 nan 0.000 0.218 197 P C 1.548 178.829 177.300 -0.031 0.000 1.149 197 P CA 1.819 64.898 63.100 -0.035 0.000 0.817 197 P CB -0.560 31.134 31.700 -0.010 0.000 0.785 198 T N -3.374 111.161 114.554 -0.032 0.000 2.867 198 T HA -0.085 4.267 4.350 0.004 0.000 0.268 198 T C 1.746 176.430 174.700 -0.026 0.000 1.057 198 T CA 1.149 63.251 62.100 0.003 0.000 1.136 198 T CB -1.401 67.509 68.868 0.070 0.000 0.874 198 T HN -0.093 nan 8.240 nan 0.000 0.466 199 V N 1.641 121.481 119.914 -0.123 0.000 2.283 199 V HA -0.115 4.007 4.120 0.004 0.000 0.243 199 V C 3.047 179.101 176.094 -0.067 0.000 1.039 199 V CA 1.764 63.967 62.300 -0.161 0.000 1.016 199 V CB -1.155 30.392 31.823 -0.460 0.000 0.650 199 V HN 0.474 nan 8.190 nan 0.000 0.449 200 S N 0.689 116.350 115.700 -0.064 0.000 2.368 200 S HA -0.268 4.204 4.470 0.004 0.000 0.226 200 S C 2.246 176.854 174.600 0.014 0.000 1.044 200 S CA 2.116 60.309 58.200 -0.011 0.000 1.062 200 S CB -0.477 62.716 63.200 -0.012 0.000 0.931 200 S HN 0.607 nan 8.310 nan 0.000 0.440 201 S N 0.770 116.476 115.700 0.010 0.000 2.359 201 S HA -0.140 4.332 4.470 0.004 0.000 0.224 201 S C 1.931 176.552 174.600 0.036 0.000 1.035 201 S CA 1.392 59.606 58.200 0.023 0.000 1.018 201 S CB -0.300 62.914 63.200 0.023 0.000 0.876 201 S HN 0.527 nan 8.310 nan 0.000 0.448 202 R N 1.031 121.556 120.500 0.042 0.000 2.066 202 R HA 0.011 4.353 4.340 0.004 0.000 0.232 202 R C 2.172 178.539 176.300 0.111 0.000 1.131 202 R CA 1.121 57.263 56.100 0.071 0.000 0.955 202 R CB -0.437 29.910 30.300 0.079 0.000 0.851 202 R HN 0.332 nan 8.270 nan 0.000 0.432 203 L N 0.918 122.210 121.223 0.115 0.000 2.042 203 L HA -0.228 4.114 4.340 0.004 0.000 0.210 203 L C 1.929 178.886 176.870 0.145 0.000 1.076 203 L CA 1.440 56.390 54.840 0.183 0.000 0.749 203 L CB -0.484 41.664 42.059 0.149 0.000 0.893 203 L HN 0.285 nan 8.230 nan 0.000 0.432 204 D N -0.190 120.256 120.400 0.076 0.000 2.103 204 D HA -0.112 4.530 4.640 0.004 0.000 0.199 204 D C 2.128 178.435 176.300 0.012 0.000 0.978 204 D CA 1.515 55.536 54.000 0.036 0.000 0.829 204 D CB -0.426 40.392 40.800 0.030 0.000 0.981 204 D HN 0.330 nan 8.370 nan 0.000 0.464 205 G N 0.634 109.450 108.800 0.028 0.000 2.404 205 G HA2 -0.254 3.708 3.960 0.004 0.000 0.215 205 G HA3 -0.254 3.708 3.960 0.004 0.000 0.215 205 G C 1.744 176.668 174.900 0.040 0.000 1.174 205 G CA 2.060 47.173 45.100 0.022 0.000 0.780 205 G HN 0.413 nan 8.290 nan 0.000 0.537 206 T N -0.791 113.804 114.554 0.068 0.000 2.788 206 T HA -0.067 4.285 4.350 0.004 0.000 0.268 206 T C 2.122 176.718 174.700 -0.173 0.000 1.044 206 T CA 1.754 63.923 62.100 0.115 0.000 1.139 206 T CB -0.215 68.825 68.868 0.287 0.000 0.867 206 T HN 0.346 nan 8.240 nan 0.000 0.454 207 K N 1.015 121.100 120.400 -0.525 0.000 2.009 207 K HA -0.182 4.141 4.320 0.004 0.000 0.210 207 K C 1.955 178.375 176.600 -0.300 0.000 1.049 207 K CA 2.002 57.742 56.287 -0.910 0.000 0.929 207 K CB -0.353 31.842 32.500 -0.510 0.000 0.714 207 K HN 0.309 nan 8.250 nan 0.000 0.440 208 D N -0.424 119.906 120.400 -0.117 0.000 2.149 208 D HA -0.199 4.443 4.640 0.004 0.000 0.198 208 D C 1.705 178.004 176.300 -0.001 0.000 0.990 208 D CA 1.121 55.100 54.000 -0.035 0.000 0.839 208 D CB -0.325 40.475 40.800 0.000 0.000 0.948 208 D HN 0.344 nan 8.370 nan 0.000 0.460 209 Y N -0.104 120.158 120.300 -0.063 0.000 2.220 209 Y HA -0.140 4.413 4.550 0.003 0.000 0.291 209 Y C 2.211 178.110 175.900 -0.002 0.000 1.129 209 Y CA 1.005 59.087 58.100 -0.031 0.000 1.161 209 Y CB -0.342 38.113 38.460 -0.009 0.000 0.997 209 Y HN -0.111 nan 8.280 nan 0.000 0.522 210 F N 1.235 121.129 119.950 -0.094 0.000 2.095 210 F HA -0.255 4.274 4.527 0.003 0.000 0.298 210 F C 2.158 177.862 175.800 -0.160 0.000 1.104 210 F CA 2.299 60.231 58.000 -0.115 0.000 1.232 210 F CB -0.230 38.734 39.000 -0.061 0.000 0.987 210 F HN 0.109 nan 8.300 nan 0.000 0.475 211 E N -0.371 119.771 120.200 -0.097 0.000 2.110 211 E HA -0.203 4.149 4.350 0.004 0.000 0.193 211 E C 1.989 178.450 176.600 -0.232 0.000 0.988 211 E CA 1.251 57.555 56.400 -0.161 0.000 0.804 211 E CB -0.170 29.498 29.700 -0.053 0.000 0.745 211 E HN 0.435 nan 8.360 nan 0.000 0.458 212 E N -0.301 119.753 120.200 -0.244 0.000 2.216 212 E HA -0.078 4.274 4.350 0.004 0.000 0.192 212 E C 2.010 178.410 176.600 -0.333 0.000 0.988 212 E CA 1.516 57.767 56.400 -0.247 0.000 0.834 212 E CB 0.112 29.696 29.700 -0.193 0.000 0.772 212 E HN 0.391 nan 8.360 nan 0.000 0.479 213 T N -4.693 109.570 114.554 -0.485 0.000 2.975 213 T HA 0.355 4.707 4.350 0.004 0.000 0.261 213 T C 1.471 175.911 174.700 -0.433 0.000 0.984 213 T CA 0.704 62.518 62.100 -0.477 0.000 0.911 213 T CB 0.767 69.220 68.868 -0.691 0.000 1.127 213 T HN 0.175 nan 8.240 nan 0.000 0.514 214 G N 1.484 109.933 108.800 -0.585 0.000 2.184 214 G HA2 -0.238 3.725 3.960 0.004 0.000 0.264 214 G HA3 -0.238 3.725 3.960 0.004 0.000 0.264 214 G C -0.122 174.458 174.900 -0.532 0.000 0.975 214 G CA 0.442 45.102 45.100 -0.734 0.000 0.642 214 G HN 0.727 nan 8.290 nan 0.000 0.536 215 K N -0.653 119.599 120.400 -0.246 0.000 2.318 215 K HA 0.576 4.898 4.320 0.004 0.000 0.249 215 K C 0.041 176.916 176.600 0.459 0.000 0.942 215 K CA -0.600 55.763 56.287 0.127 0.000 0.808 215 K CB 2.239 34.783 32.500 0.073 0.000 1.189 215 K HN 0.269 nan 8.250 nan 0.000 0.428 216 C N 3.679 123.237 119.300 0.429 0.000 2.555 216 C HA 0.090 4.553 4.460 0.004 0.000 0.385 216 C C 2.167 177.340 174.990 0.305 0.000 1.296 216 C CA -0.657 58.605 59.018 0.407 0.000 1.757 216 C CB -1.708 26.225 27.740 0.323 0.000 2.445 216 C HN 1.074 nan 8.230 nan 0.000 0.571 217 C N 4.497 123.935 119.300 0.230 0.000 2.419 217 C HA -0.077 4.385 4.460 0.004 0.000 0.281 217 C C 2.174 177.112 174.990 -0.086 0.000 1.336 217 C CA 0.771 59.727 59.018 -0.103 0.000 1.770 217 C CB -1.713 25.725 27.740 -0.503 0.000 1.929 217 C HN 0.890 nan 8.230 nan 0.000 0.509 218 L N 0.069 121.241 121.223 -0.084 0.000 2.270 218 L HA -0.019 4.323 4.340 0.004 0.000 0.210 218 L C 2.710 179.415 176.870 -0.276 0.000 1.104 218 L CA 0.858 55.532 54.840 -0.277 0.000 0.804 218 L CB -0.563 41.112 42.059 -0.640 0.000 0.937 218 L HN 0.405 nan 8.230 nan 0.000 0.450 219 C N 0.131 119.413 119.300 -0.029 0.000 2.437 219 C HA -0.096 4.366 4.460 0.004 0.000 0.283 219 C C 1.881 176.900 174.990 0.048 0.000 1.424 219 C CA 0.505 59.593 59.018 0.116 0.000 1.782 219 C CB -0.820 27.054 27.740 0.223 0.000 1.833 219 C HN 0.427 nan 8.230 nan 0.000 0.532 220 E N 0.314 120.521 120.200 0.011 0.000 2.423 220 E HA 0.212 4.564 4.350 0.004 0.000 0.198 220 E C 1.593 178.151 176.600 -0.070 0.000 1.038 220 E CA -0.071 56.315 56.400 -0.022 0.000 1.011 220 E CB 0.202 29.890 29.700 -0.021 0.000 1.118 220 E HN 0.596 nan 8.360 nan 0.000 0.451 221 A N 1.325 124.127 122.820 -0.031 0.000 1.972 221 A HA -0.209 4.113 4.320 0.004 0.000 0.219 221 A C 1.930 179.507 177.584 -0.012 0.000 1.169 221 A CA 1.211 53.272 52.037 0.040 0.000 0.635 221 A CB -0.096 18.950 19.000 0.077 0.000 0.810 221 A HN 0.101 nan 8.150 nan 0.000 0.446 222 K N 0.253 120.633 120.400 -0.033 0.000 2.288 222 K HA -0.059 4.263 4.320 0.004 0.000 0.201 222 K C 1.947 178.483 176.600 -0.107 0.000 1.048 222 K CA 1.379 57.639 56.287 -0.045 0.000 0.956 222 K CB -0.043 32.444 32.500 -0.021 0.000 0.746 222 K HN 0.651 nan 8.250 nan 0.000 0.461 223 S N -0.264 115.351 115.700 -0.143 0.000 2.502 223 S HA 0.170 4.642 4.470 0.004 0.000 0.215 223 S C 1.594 176.002 174.600 -0.320 0.000 1.009 223 S CA -0.163 57.923 58.200 -0.190 0.000 0.908 223 S CB 0.326 63.445 63.200 -0.135 0.000 0.801 223 S HN -0.012 nan 8.310 nan 0.000 0.505 224 K N 0.651 120.813 120.400 -0.398 0.000 2.334 224 K HA 0.333 4.655 4.320 0.004 0.000 0.195 224 K C 0.242 176.312 176.600 -0.884 0.000 1.045 224 K CA 0.568 56.457 56.287 -0.664 0.000 1.004 224 K CB 0.047 32.119 32.500 -0.712 0.000 0.837 224 K HN 0.538 nan 8.250 nan 0.000 0.510 225 H N -1.258 117.579 119.070 -0.388 0.000 2.927 225 H HA 0.324 4.882 4.556 0.003 0.000 0.316 225 H C -0.673 174.327 175.328 -0.548 0.000 1.403 225 H CA -0.921 54.881 56.048 -0.411 0.000 1.288 225 H CB 0.614 30.247 29.762 -0.216 0.000 1.944 225 H HN -0.232 nan 8.280 nan 0.000 0.629 226 F N 0.907 120.915 119.950 0.098 0.000 2.334 226 F HA 0.206 4.735 4.527 0.003 0.000 0.367 226 F C 0.398 176.206 175.800 0.014 0.000 1.115 226 F CA -0.678 57.339 58.000 0.028 0.000 1.116 226 F CB 0.718 39.714 39.000 -0.006 0.000 1.230 226 F HN -0.008 nan 8.300 nan 0.000 0.484 227 V N 5.524 125.517 119.914 0.133 0.000 2.540 227 V HA -0.048 4.075 4.120 0.004 0.000 0.297 227 V C 1.050 177.203 176.094 0.098 0.000 1.024 227 V CA 0.681 63.037 62.300 0.094 0.000 1.105 227 V CB 0.450 32.308 31.823 0.060 0.000 0.938 227 V HN 0.792 nan 8.190 nan 0.000 0.482 228 I N 1.809 122.430 120.570 0.085 0.000 3.132 228 I HA 0.247 4.420 4.170 0.004 0.000 0.255 228 I C 0.521 176.679 176.117 0.069 0.000 1.118 228 I CA 0.694 62.039 61.300 0.077 0.000 1.463 228 I CB 0.434 38.480 38.000 0.077 0.000 1.356 228 I HN 0.601 nan 8.210 nan 0.000 0.463 229 D N -0.045 120.399 120.400 0.072 0.000 2.599 229 D HA 0.359 5.001 4.640 0.004 0.000 0.252 229 D C -1.279 175.067 176.300 0.077 0.000 1.232 229 D CA -0.327 53.713 54.000 0.068 0.000 0.819 229 D CB 3.178 44.019 40.800 0.068 0.000 1.401 229 D HN 0.017 nan 8.370 nan 0.000 0.429 230 E N 0.238 120.481 120.200 0.071 0.000 2.366 230 E HA 0.501 4.853 4.350 0.004 0.000 0.278 230 E C -1.170 175.475 176.600 0.074 0.000 0.923 230 E CA -0.498 55.948 56.400 0.077 0.000 0.761 230 E CB 1.792 31.523 29.700 0.051 0.000 1.231 230 E HN 0.440 nan 8.360 nan 0.000 0.443 231 S N 1.479 117.237 115.700 0.097 0.000 2.837 231 S HA 0.395 4.868 4.470 0.004 0.000 0.314 231 S C 0.711 175.317 174.600 0.011 0.000 1.098 231 S CA -0.153 58.098 58.200 0.085 0.000 0.903 231 S CB 1.176 64.478 63.200 0.170 0.000 1.310 231 S HN 0.408 nan 8.310 nan 0.000 0.581 232 S N 0.687 116.350 115.700 -0.062 0.000 2.383 232 S HA -0.023 4.450 4.470 0.004 0.000 0.227 232 S C 1.059 175.344 174.600 -0.526 0.000 1.026 232 S CA 1.021 59.026 58.200 -0.325 0.000 0.981 232 S CB -0.571 62.349 63.200 -0.466 0.000 0.818 232 S HN 0.752 nan 8.310 nan 0.000 0.472 233 H N -1.629 117.453 119.070 0.021 0.000 3.170 233 H HA 0.408 4.966 4.556 0.004 0.000 0.264 233 H C -0.639 174.374 175.328 -0.526 0.000 1.113 233 H CA -0.082 55.829 56.048 -0.227 0.000 1.194 233 H CB 0.446 30.037 29.762 -0.285 0.000 1.553 233 H HN 0.295 nan 8.280 nan 0.000 0.538 234 F N 0.218 120.235 119.950 0.112 0.000 2.577 234 F HA 0.470 4.999 4.527 0.004 0.000 0.318 234 F C -0.168 175.664 175.800 0.052 0.000 1.065 234 F CA -1.189 56.857 58.000 0.077 0.000 0.929 234 F CB 2.556 41.609 39.000 0.089 0.000 1.237 234 F HN -0.306 nan 8.300 nan 0.000 0.468 235 V N 1.652 121.707 119.914 0.236 0.000 2.735 235 V HA 0.760 4.882 4.120 0.004 0.000 0.310 235 V C -1.007 175.186 176.094 0.165 0.000 1.061 235 V CA -0.477 61.916 62.300 0.156 0.000 0.913 235 V CB 2.191 34.070 31.823 0.094 0.000 1.005 235 V HN 0.834 nan 8.190 nan 0.000 0.428 236 S N 5.737 121.517 115.700 0.134 0.000 2.475 236 S HA 0.879 5.351 4.470 0.004 0.000 0.298 236 S C -0.612 174.046 174.600 0.098 0.000 1.119 236 S CA -0.269 58.007 58.200 0.127 0.000 1.085 236 S CB 1.436 64.704 63.200 0.115 0.000 1.028 236 S HN 1.756 nan 8.310 nan 0.000 0.489 237 V N -0.924 119.038 119.914 0.080 0.000 3.040 237 V HA 0.977 5.099 4.120 0.004 0.000 0.312 237 V C -0.174 175.902 176.094 -0.030 0.000 1.115 237 V CA -1.220 61.102 62.300 0.037 0.000 0.998 237 V CB 1.235 33.060 31.823 0.003 0.000 1.042 237 V HN 1.324 nan 8.190 nan 0.000 0.433 238 A N 3.488 126.304 122.820 -0.006 0.000 2.269 238 A HA 0.819 5.141 4.320 0.004 0.000 0.302 238 A C -2.558 174.939 177.584 -0.144 0.000 1.266 238 A CA -1.691 50.296 52.037 -0.083 0.000 0.894 238 A CB -0.068 18.907 19.000 -0.042 0.000 1.147 238 A HN 0.780 nan 8.150 nan 0.000 0.537 239 P HA 0.063 nan 4.420 nan 0.000 0.271 239 P C 0.657 177.881 177.300 -0.126 0.000 1.220 239 P CA -0.186 62.405 63.100 -0.849 0.000 0.768 239 P CB 0.290 30.928 31.700 -1.771 0.000 0.848 240 F N 4.576 124.651 119.950 0.208 0.000 2.087 240 F HA -0.243 4.286 4.527 0.004 0.000 0.299 240 F C 1.396 177.289 175.800 0.155 0.000 1.100 240 F CA 2.229 60.353 58.000 0.206 0.000 1.226 240 F CB -0.208 38.802 39.000 0.016 0.000 0.983 240 F HN 0.334 nan 8.300 nan 0.000 0.479 241 A N 0.029 122.942 122.820 0.155 0.000 2.965 241 A HA 0.686 5.008 4.320 0.004 0.000 0.304 241 A C 0.490 178.143 177.584 0.115 0.000 1.214 241 A CA 0.031 52.177 52.037 0.182 0.000 0.977 241 A CB -1.459 17.675 19.000 0.223 0.000 1.127 241 A HN 0.465 nan 8.150 nan 0.000 0.572 242 A N 0.001 122.878 122.820 0.096 0.000 2.580 242 A HA 0.295 4.618 4.320 0.004 0.000 0.244 242 A C 1.407 178.919 177.584 -0.119 0.000 1.045 242 A CA 0.993 53.016 52.037 -0.024 0.000 0.761 242 A CB -0.136 18.874 19.000 0.017 0.000 0.962 242 A HN 0.509 nan 8.150 nan 0.000 0.512 243 T N 1.911 116.349 114.554 -0.194 0.000 2.812 243 T HA 0.029 4.381 4.350 0.004 0.000 0.264 243 T C 0.078 174.404 174.700 -0.623 0.000 1.042 243 T CA 1.628 63.405 62.100 -0.538 0.000 1.140 243 T CB -0.274 68.061 68.868 -0.888 0.000 0.870 243 T HN 0.602 nan 8.240 nan 0.000 0.445 244 Y N 0.847 121.109 120.300 -0.064 0.000 2.509 244 Y HA 0.437 4.989 4.550 0.004 0.000 0.341 244 Y C -2.450 173.471 175.900 0.036 0.000 1.038 244 Y CA -3.360 54.736 58.100 -0.007 0.000 1.089 244 Y CB 0.915 39.395 38.460 0.034 0.000 1.241 244 Y HN -0.140 nan 8.280 nan 0.000 0.468 245 P HA 0.035 nan 4.420 nan 0.000 0.271 245 P C -0.339 177.160 177.300 0.331 0.000 1.216 245 P CA 0.268 63.499 63.100 0.218 0.000 0.771 245 P CB 0.333 32.188 31.700 0.259 0.000 0.864 246 F N -1.979 118.023 119.950 0.088 0.000 3.048 246 F HA -0.234 4.295 4.527 0.003 0.000 0.287 246 F C 1.044 176.897 175.800 0.088 0.000 0.796 246 F CA 1.156 59.199 58.000 0.072 0.000 1.111 246 F CB -1.951 37.087 39.000 0.063 0.000 1.320 246 F HN 0.379 nan 8.300 nan 0.000 0.430 247 E N 1.160 121.481 120.200 0.203 0.000 2.442 247 E HA 0.361 4.713 4.350 0.004 0.000 0.262 247 E C -0.002 176.660 176.600 0.104 0.000 1.004 247 E CA 0.207 56.727 56.400 0.199 0.000 0.928 247 E CB 0.493 30.324 29.700 0.217 0.000 0.937 247 E HN 0.396 nan 8.360 nan 0.000 0.446 248 I N 3.655 124.335 120.570 0.184 0.000 2.619 248 I HA 0.294 4.467 4.170 0.004 0.000 0.292 248 I C -1.156 175.188 176.117 0.377 0.000 1.100 248 I CA -0.919 60.475 61.300 0.156 0.000 1.043 248 I CB 1.352 39.443 38.000 0.152 0.000 1.239 248 I HN 0.509 nan 8.210 nan 0.000 0.420 249 W N 6.253 127.590 121.300 0.062 0.000 2.587 249 W HA 0.591 5.253 4.660 0.003 0.000 0.324 249 W C -0.494 176.072 176.519 0.078 0.000 1.040 249 W CA -1.085 56.319 57.345 0.098 0.000 1.222 249 W CB 1.165 30.578 29.460 -0.078 0.000 1.381 249 W HN 0.121 nan 8.180 nan 0.000 0.483 250 I N 5.003 125.773 120.570 0.334 0.000 2.354 250 I HA 0.418 4.590 4.170 0.004 0.000 0.292 250 I C -0.261 175.979 176.117 0.205 0.000 0.989 250 I CA -0.764 60.663 61.300 0.213 0.000 1.188 250 I CB 0.961 39.023 38.000 0.104 0.000 1.342 250 I HN 0.112 nan 8.210 nan 0.000 0.457 251 I N 7.893 128.598 120.570 0.225 0.000 2.499 251 I HA 0.339 4.511 4.170 0.004 0.000 0.288 251 I C -2.430 173.800 176.117 0.188 0.000 1.048 251 I CA -2.197 59.180 61.300 0.128 0.000 1.062 251 I CB 2.360 40.389 38.000 0.048 0.000 1.238 251 I HN 0.263 nan 8.210 nan 0.000 0.426 252 P HA 0.059 nan 4.420 nan 0.000 0.264 252 P C -0.110 177.137 177.300 -0.089 0.000 1.193 252 P CA -0.024 62.858 63.100 -0.363 0.000 0.763 252 P CB 0.730 32.158 31.700 -0.453 0.000 0.810 253 K N 1.049 121.342 120.400 -0.180 0.000 2.155 253 K HA -0.020 4.303 4.320 0.004 0.000 0.203 253 K C 0.408 177.022 176.600 0.023 0.000 1.052 253 K CA 0.812 57.084 56.287 -0.024 0.000 0.948 253 K CB -0.047 32.430 32.500 -0.037 0.000 0.728 253 K HN 0.547 nan 8.250 nan 0.000 0.448 254 D N 0.983 121.344 120.400 -0.064 0.000 2.341 254 D HA -0.004 4.638 4.640 0.004 0.000 0.245 254 D C -0.263 175.983 176.300 -0.089 0.000 1.106 254 D CA 0.003 53.983 54.000 -0.034 0.000 0.905 254 D CB 0.655 41.414 40.800 -0.067 0.000 1.202 254 D HN 0.062 nan 8.370 nan 0.000 0.426 255 H N 0.333 119.334 119.070 -0.116 0.000 3.026 255 H HA 0.204 4.762 4.556 0.004 0.000 0.289 255 H C -0.777 174.367 175.328 -0.305 0.000 1.022 255 H CA 0.511 56.398 56.048 -0.268 0.000 1.477 255 H CB 0.316 30.047 29.762 -0.051 0.000 1.510 255 H HN 0.007 nan 8.280 nan 0.000 0.535 256 S N 3.281 118.415 115.700 -0.943 0.000 2.736 256 S HA 0.242 4.714 4.470 0.004 0.000 0.285 256 S C 0.462 174.860 174.600 -0.337 0.000 1.163 256 S CA -0.568 57.385 58.200 -0.411 0.000 1.025 256 S CB 1.199 64.339 63.200 -0.099 0.000 1.030 256 S HN 0.725 nan 8.310 nan 0.000 0.486 257 S N 2.814 118.368 115.700 -0.245 0.000 2.406 257 S HA 0.124 4.596 4.470 0.004 0.000 0.224 257 S C 0.296 174.698 174.600 -0.329 0.000 1.030 257 S CA 0.568 58.583 58.200 -0.308 0.000 0.958 257 S CB -0.127 62.835 63.200 -0.397 0.000 0.811 257 S HN 0.790 nan 8.310 nan 0.000 0.489 258 H N -0.435 118.539 119.070 -0.160 0.000 2.466 258 H HA 0.225 4.783 4.556 0.004 0.000 0.338 258 H C 0.483 175.492 175.328 -0.532 0.000 1.091 258 H CA -0.668 55.149 56.048 -0.385 0.000 1.207 258 H CB 1.074 30.244 29.762 -0.985 0.000 1.466 258 H HN 0.159 nan 8.280 nan 0.000 0.493 259 F N 4.206 123.662 119.950 -0.824 0.000 2.126 259 F HA -0.267 4.262 4.527 0.004 0.000 0.299 259 F C 2.732 178.158 175.800 -0.624 0.000 1.096 259 F CA 1.956 59.104 58.000 -1.419 0.000 1.255 259 F CB -0.218 38.066 39.000 -1.194 0.000 0.997 259 F HN 0.706 nan 8.300 nan 0.000 0.479 260 H N -2.057 116.805 119.070 -0.346 0.000 2.518 260 H HA -0.171 4.387 4.556 0.004 0.000 0.292 260 H C 1.232 176.452 175.328 -0.180 0.000 1.068 260 H CA 1.512 57.396 56.048 -0.274 0.000 1.275 260 H CB -1.020 28.686 29.762 -0.092 0.000 1.375 260 H HN 0.362 nan 8.280 nan 0.000 0.563 261 H N 0.713 119.461 119.070 -0.537 0.000 2.559 261 H HA 0.072 4.630 4.556 0.004 0.000 0.273 261 H C 0.735 175.929 175.328 -0.224 0.000 1.000 261 H CA -0.094 55.775 56.048 -0.299 0.000 1.195 261 H CB -0.488 29.132 29.762 -0.238 0.000 1.368 261 H HN 0.234 nan 8.280 nan 0.000 0.592 262 L N 2.971 124.042 121.223 -0.253 0.000 2.653 262 L HA -0.056 4.286 4.340 0.004 0.000 0.288 262 L C 0.415 177.212 176.870 -0.122 0.000 1.243 262 L CA 0.132 54.844 54.840 -0.213 0.000 0.906 262 L CB 0.177 41.907 42.059 -0.548 0.000 1.154 262 L HN 0.297 nan 8.230 nan 0.000 0.498 263 D N 1.864 122.229 120.400 -0.059 0.000 2.442 263 D HA 0.246 4.888 4.640 0.004 0.000 0.254 263 D C 0.404 176.691 176.300 -0.023 0.000 1.069 263 D CA -0.468 53.499 54.000 -0.055 0.000 1.017 263 D CB 0.509 41.267 40.800 -0.069 0.000 1.172 263 D HN 0.481 nan 8.370 nan 0.000 0.561 264 D N -0.239 120.149 120.400 -0.020 0.000 2.092 264 D HA -0.131 4.511 4.640 0.004 0.000 0.193 264 D C 2.096 178.414 176.300 0.030 0.000 0.994 264 D CA 1.108 55.109 54.000 0.001 0.000 0.828 264 D CB -0.302 40.496 40.800 -0.004 0.000 0.963 264 D HN 0.216 nan 8.370 nan 0.000 0.450 265 V N 1.193 121.122 119.914 0.025 0.000 2.287 265 V HA -0.265 3.857 4.120 0.004 0.000 0.248 265 V C 2.356 178.519 176.094 0.114 0.000 1.053 265 V CA 1.782 64.118 62.300 0.060 0.000 1.027 265 V CB -0.346 31.500 31.823 0.039 0.000 0.646 265 V HN 0.191 nan 8.190 nan 0.000 0.447 266 K N -0.066 120.375 120.400 0.070 0.000 2.148 266 K HA -0.089 4.233 4.320 0.004 0.000 0.204 266 K C 2.276 179.066 176.600 0.317 0.000 1.050 266 K CA 1.281 57.706 56.287 0.230 0.000 0.942 266 K CB -0.400 32.195 32.500 0.157 0.000 0.724 266 K HN 0.487 nan 8.250 nan 0.000 0.446 267 A N 1.075 123.993 122.820 0.163 0.000 1.908 267 A HA -0.147 4.175 4.320 0.004 0.000 0.218 267 A C 2.360 180.003 177.584 0.098 0.000 1.181 267 A CA 1.587 53.691 52.037 0.111 0.000 0.627 267 A CB -0.689 18.344 19.000 0.054 0.000 0.818 267 A HN 0.077 nan 8.150 nan 0.000 0.445 268 V N 0.319 120.294 119.914 0.102 0.000 2.427 268 V HA -0.225 3.897 4.120 0.004 0.000 0.248 268 V C 2.288 178.454 176.094 0.119 0.000 1.051 268 V CA 2.387 64.742 62.300 0.091 0.000 1.048 268 V CB -0.802 31.070 31.823 0.081 0.000 0.666 268 V HN 0.729 nan 8.190 nan 0.000 0.456 269 D N -0.092 120.423 120.400 0.193 0.000 2.117 269 D HA -0.170 4.472 4.640 0.004 0.000 0.198 269 D C 1.948 178.369 176.300 0.202 0.000 0.982 269 D CA 1.063 55.209 54.000 0.243 0.000 0.828 269 D CB -0.080 40.962 40.800 0.402 0.000 0.967 269 D HN 0.281 nan 8.370 nan 0.000 0.464 270 L N 0.069 121.367 121.223 0.125 0.000 2.093 270 L HA 0.137 4.479 4.340 0.004 0.000 0.208 270 L C 2.205 179.018 176.870 -0.095 0.000 1.085 270 L CA 2.202 56.903 54.840 -0.231 0.000 0.755 270 L CB -1.056 40.662 42.059 -0.568 0.000 0.904 270 L HN 0.147 nan 8.230 nan 0.000 0.435 271 G N -0.915 107.880 108.800 -0.009 0.000 2.440 271 G HA2 -0.225 3.737 3.960 0.004 0.000 0.218 271 G HA3 -0.225 3.737 3.960 0.004 0.000 0.218 271 G C 1.501 176.412 174.900 0.018 0.000 1.154 271 G CA 0.599 45.704 45.100 0.008 0.000 0.767 271 G HN 0.594 nan 8.290 nan 0.000 0.552 272 G N 0.554 109.377 108.800 0.038 0.000 2.402 272 G HA2 -0.092 3.870 3.960 0.004 0.000 0.216 272 G HA3 -0.092 3.870 3.960 0.004 0.000 0.216 272 G C 1.711 176.633 174.900 0.038 0.000 1.162 272 G CA 0.948 46.074 45.100 0.043 0.000 0.777 272 G HN 0.377 nan 8.290 nan 0.000 0.539 273 L N 0.145 121.391 121.223 0.038 0.000 2.093 273 L HA 0.158 4.500 4.340 0.004 0.000 0.208 273 L C 2.470 179.346 176.870 0.010 0.000 1.085 273 L CA 1.189 56.052 54.840 0.038 0.000 0.755 273 L CB -0.514 41.586 42.059 0.069 0.000 0.904 273 L HN 0.194 nan 8.230 nan 0.000 0.435 274 L N -0.081 121.126 121.223 -0.025 0.000 2.046 274 L HA -0.212 4.130 4.340 0.004 0.000 0.208 274 L C 2.546 179.407 176.870 -0.014 0.000 1.077 274 L CA 2.133 56.948 54.840 -0.042 0.000 0.747 274 L CB -0.915 41.094 42.059 -0.082 0.000 0.896 274 L HN 0.402 nan 8.230 nan 0.000 0.432 275 K N -0.832 119.572 120.400 0.007 0.000 2.026 275 K HA -0.224 4.098 4.320 0.004 0.000 0.208 275 K C 2.197 178.808 176.600 0.018 0.000 1.048 275 K CA 1.872 58.172 56.287 0.021 0.000 0.929 275 K CB -0.387 32.132 32.500 0.030 0.000 0.713 275 K HN 0.309 nan 8.250 nan 0.000 0.439 276 L N 1.168 122.405 121.223 0.023 0.000 1.989 276 L HA -0.207 4.135 4.340 0.004 0.000 0.211 276 L C 2.330 179.215 176.870 0.025 0.000 1.071 276 L CA 1.732 56.589 54.840 0.028 0.000 0.749 276 L CB -0.406 41.675 42.059 0.037 0.000 0.890 276 L HN 0.306 nan 8.230 nan 0.000 0.431 277 M N -1.145 118.468 119.600 0.021 0.000 2.108 277 M HA -0.203 4.280 4.480 0.004 0.000 0.261 277 M C 2.342 178.635 176.300 -0.011 0.000 1.066 277 M CA 1.709 57.022 55.300 0.022 0.000 1.107 277 M CB -1.246 31.372 32.600 0.029 0.000 1.356 277 M HN 0.293 nan 8.290 nan 0.000 0.406 278 L N -0.634 120.562 121.223 -0.045 0.000 2.056 278 L HA -0.227 4.115 4.340 0.004 0.000 0.207 278 L C 2.563 179.413 176.870 -0.033 0.000 1.078 278 L CA 1.143 55.922 54.840 -0.101 0.000 0.749 278 L CB -0.638 41.350 42.059 -0.118 0.000 0.901 278 L HN 0.400 nan 8.230 nan 0.000 0.433 279 Q N -0.053 119.748 119.800 0.001 0.000 2.123 279 Q HA -0.172 4.170 4.340 0.004 0.000 0.199 279 Q C 2.175 178.185 176.000 0.018 0.000 0.966 279 Q CA 1.096 56.909 55.803 0.017 0.000 0.845 279 Q CB 0.021 28.773 28.738 0.023 0.000 0.907 279 Q HN 0.468 nan 8.270 nan 0.000 0.439 280 K N 0.536 120.948 120.400 0.021 0.000 2.097 280 K HA -0.080 4.242 4.320 0.004 0.000 0.205 280 K C 2.027 178.641 176.600 0.024 0.000 1.050 280 K CA 0.886 57.191 56.287 0.031 0.000 0.938 280 K CB -0.032 32.496 32.500 0.048 0.000 0.718 280 K HN 0.164 nan 8.250 nan 0.000 0.442 281 I N 1.080 121.660 120.570 0.016 0.000 2.226 281 I HA -0.286 3.886 4.170 0.004 0.000 0.245 281 I C 2.505 178.614 176.117 -0.014 0.000 1.100 281 I CA 1.121 62.421 61.300 -0.001 0.000 1.374 281 I CB -0.332 37.663 38.000 -0.007 0.000 1.057 281 I HN 0.135 nan 8.210 nan 0.000 0.413 282 A N 0.632 123.455 122.820 0.005 0.000 1.877 282 A HA -0.275 4.047 4.320 0.004 0.000 0.216 282 A C 2.371 179.957 177.584 0.003 0.000 1.186 282 A CA 2.063 54.112 52.037 0.020 0.000 0.620 282 A CB -0.565 18.457 19.000 0.038 0.000 0.822 282 A HN 0.348 nan 8.150 nan 0.000 0.443 283 K N -1.021 119.380 120.400 0.002 0.000 1.973 283 K HA -0.257 4.065 4.320 0.004 0.000 0.212 283 K C 2.382 178.969 176.600 -0.021 0.000 1.047 283 K CA 1.892 58.178 56.287 -0.002 0.000 0.937 283 K CB -0.264 32.240 32.500 0.008 0.000 0.721 283 K HN 0.372 nan 8.250 nan 0.000 0.440 284 Q N 0.723 120.504 119.800 -0.032 0.000 2.135 284 Q HA -0.086 4.256 4.340 0.004 0.000 0.204 284 Q C 1.412 177.331 176.000 -0.135 0.000 0.981 284 Q CA 1.706 57.471 55.803 -0.064 0.000 0.856 284 Q CB 0.057 28.764 28.738 -0.052 0.000 0.902 284 Q HN 0.478 nan 8.270 nan 0.000 0.425 285 L N -0.187 120.943 121.223 -0.154 0.000 2.857 285 L HA 0.268 4.611 4.340 0.004 0.000 0.249 285 L C -0.421 176.393 176.870 -0.094 0.000 1.172 285 L CA -0.295 54.428 54.840 -0.194 0.000 0.980 285 L CB 0.026 41.919 42.059 -0.277 0.000 1.299 285 L HN 0.136 nan 8.230 nan 0.000 0.535 286 N N 1.371 120.038 118.700 -0.055 0.000 2.771 286 N HA -0.217 4.526 4.740 0.004 0.000 0.249 286 N C -0.120 175.387 175.510 -0.006 0.000 1.069 286 N CA 0.988 54.023 53.050 -0.024 0.000 0.688 286 N CB -1.482 36.991 38.487 -0.023 0.000 0.928 286 N HN 0.387 nan 8.380 nan 0.000 0.551 287 D N -1.697 118.707 120.400 0.007 0.000 2.803 287 D HA -0.128 4.514 4.640 0.004 0.000 0.233 287 D C -1.882 174.444 176.300 0.042 0.000 1.182 287 D CA 0.626 54.647 54.000 0.036 0.000 0.726 287 D CB 0.174 40.995 40.800 0.035 0.000 0.987 287 D HN 0.439 nan 8.370 nan 0.000 0.412 288 P HA 0.357 nan 4.420 nan 0.000 0.276 288 P C -2.533 174.823 177.300 0.095 0.000 1.252 288 P CA -1.123 62.007 63.100 0.050 0.000 0.802 288 P CB 0.297 32.019 31.700 0.037 0.000 1.035 289 P HA 0.188 nan 4.420 nan 0.000 0.273 289 P C -0.965 176.396 177.300 0.101 0.000 1.250 289 P CA 0.293 63.396 63.100 0.006 0.000 0.793 289 P CB 0.045 31.721 31.700 -0.041 0.000 1.011 290 Y N -2.700 117.599 120.300 -0.002 0.000 2.689 290 Y HA 0.629 5.181 4.550 0.003 0.000 0.333 290 Y C -1.549 174.343 175.900 -0.014 0.000 1.208 290 Y CA -1.247 56.856 58.100 0.005 0.000 1.055 290 Y CB 0.923 39.412 38.460 0.049 0.000 1.304 290 Y HN 0.219 nan 8.280 nan 0.000 0.455 291 N N 0.502 119.341 118.700 0.231 0.000 2.240 291 N HA 0.540 5.283 4.740 0.004 0.000 0.302 291 N C -1.971 173.753 175.510 0.356 0.000 1.106 291 N CA -0.818 52.319 53.050 0.145 0.000 0.778 291 N CB 2.181 40.688 38.487 0.033 0.000 1.431 291 N HN 0.684 nan 8.380 nan 0.000 0.479 292 Y N -0.283 120.197 120.300 0.299 0.000 2.570 292 Y HA 0.885 5.437 4.550 0.003 0.000 0.345 292 Y C -1.643 174.330 175.900 0.121 0.000 1.014 292 Y CA -1.598 56.627 58.100 0.209 0.000 1.063 292 Y CB 1.207 39.788 38.460 0.201 0.000 1.272 292 Y HN 0.333 nan 8.280 nan 0.000 0.477 293 M N 4.053 123.882 119.600 0.383 0.000 2.238 293 M HA 0.437 4.919 4.480 0.004 0.000 0.278 293 M C -1.431 174.807 176.300 -0.102 0.000 1.040 293 M CA -0.515 54.837 55.300 0.087 0.000 0.969 293 M CB 2.104 34.668 32.600 -0.060 0.000 1.694 293 M HN 0.646 nan 8.290 nan 0.000 0.472 294 I N 3.682 124.120 120.570 -0.221 0.000 2.416 294 I HA 0.174 4.346 4.170 0.004 0.000 0.288 294 I C 0.001 175.851 176.117 -0.445 0.000 1.051 294 I CA -0.279 60.832 61.300 -0.314 0.000 1.375 294 I CB 0.444 38.119 38.000 -0.542 0.000 1.407 294 I HN 0.502 nan 8.210 nan 0.000 0.516 295 H N 4.690 123.553 119.070 -0.346 0.000 2.541 295 H HA 0.351 4.909 4.556 0.003 0.000 0.316 295 H C -0.035 175.252 175.328 -0.069 0.000 1.043 295 H CA -0.131 55.711 56.048 -0.343 0.000 1.232 295 H CB 1.905 31.096 29.762 -0.951 0.000 1.406 295 H HN 0.560 nan 8.280 nan 0.000 0.469 296 T N 1.094 115.756 114.554 0.180 0.000 2.626 296 T HA 0.264 4.616 4.350 0.004 0.000 0.279 296 T C -0.378 174.458 174.700 0.228 0.000 0.983 296 T CA -0.601 61.603 62.100 0.174 0.000 1.059 296 T CB 1.589 70.459 68.868 0.003 0.000 1.396 296 T HN 0.471 nan 8.240 nan 0.000 0.519 297 S N 1.325 117.077 115.700 0.087 0.000 2.585 297 S HA 0.651 5.124 4.470 0.004 0.000 0.277 297 S C -2.511 172.223 174.600 0.224 0.000 1.241 297 S CA -1.443 56.776 58.200 0.032 0.000 1.041 297 S CB 0.584 63.528 63.200 -0.427 0.000 0.987 297 S HN 0.477 nan 8.310 nan 0.000 0.512 298 P HA 0.075 nan 4.420 nan 0.000 0.269 298 P C 0.730 178.163 177.300 0.221 0.000 1.217 298 P CA -0.045 63.230 63.100 0.291 0.000 0.783 298 P CB 0.322 32.127 31.700 0.175 0.000 0.898 299 L N 0.870 122.208 121.223 0.193 0.000 2.141 299 L HA -0.091 4.252 4.340 0.004 0.000 0.209 299 L C 1.506 178.463 176.870 0.145 0.000 1.094 299 L CA 1.611 56.545 54.840 0.157 0.000 0.763 299 L CB -0.518 41.602 42.059 0.102 0.000 0.908 299 L HN 0.377 nan 8.230 nan 0.000 0.437 300 K N 0.033 120.510 120.400 0.128 0.000 2.681 300 K HA 0.181 4.503 4.320 0.004 0.000 0.211 300 K C -0.065 176.591 176.600 0.092 0.000 1.075 300 K CA -0.281 56.066 56.287 0.100 0.000 1.141 300 K CB 0.838 33.389 32.500 0.085 0.000 0.896 300 K HN -0.042 nan 8.250 nan 0.000 0.470 301 V N 2.699 122.678 119.914 0.108 0.000 2.694 301 V HA -0.067 4.055 4.120 0.004 0.000 0.306 301 V C 0.553 176.678 176.094 0.052 0.000 1.054 301 V CA 0.446 62.786 62.300 0.067 0.000 1.161 301 V CB 0.674 32.521 31.823 0.041 0.000 0.916 301 V HN 0.550 nan 8.190 nan 0.000 0.490 302 T N 2.262 116.830 114.554 0.024 0.000 2.874 302 T HA 0.283 4.635 4.350 0.004 0.000 0.281 302 T C 1.011 175.709 174.700 -0.002 0.000 0.994 302 T CA 0.240 62.353 62.100 0.023 0.000 1.015 302 T CB 1.195 70.080 68.868 0.029 0.000 1.028 302 T HN 0.842 nan 8.240 nan 0.000 0.523 303 E N 0.628 120.834 120.200 0.009 0.000 2.077 303 E HA -0.201 4.151 4.350 0.004 0.000 0.193 303 E C 2.094 178.671 176.600 -0.039 0.000 0.989 303 E CA 1.548 57.947 56.400 -0.002 0.000 0.800 303 E CB -0.325 29.385 29.700 0.016 0.000 0.746 303 E HN 0.801 nan 8.360 nan 0.000 0.452 304 S N -0.251 115.439 115.700 -0.017 0.000 2.442 304 S HA -0.179 4.293 4.470 0.004 0.000 0.236 304 S C 1.812 176.348 174.600 -0.107 0.000 1.007 304 S CA 1.122 59.317 58.200 -0.009 0.000 0.965 304 S CB -0.150 63.086 63.200 0.060 0.000 0.773 304 S HN 0.350 nan 8.310 nan 0.000 0.504 305 Q N 0.389 120.069 119.800 -0.200 0.000 2.311 305 Q HA 0.237 4.579 4.340 0.004 0.000 0.203 305 Q C 2.081 177.592 176.000 -0.815 0.000 0.954 305 Q CA 0.802 56.265 55.803 -0.567 0.000 0.885 305 Q CB -0.318 28.257 28.738 -0.272 0.000 0.963 305 Q HN 0.553 nan 8.270 nan 0.000 0.471 306 L N 0.748 121.737 121.223 -0.391 0.000 2.043 306 L HA -0.182 4.160 4.340 0.004 0.000 0.212 306 L C -0.707 176.048 176.870 -0.191 0.000 1.075 306 L CA 1.277 55.977 54.840 -0.233 0.000 0.752 306 L CB -1.525 40.489 42.059 -0.076 0.000 0.891 306 L HN 0.176 nan 8.230 nan 0.000 0.432 307 P HA -0.166 nan 4.420 nan 0.000 0.222 307 P C 0.470 177.551 177.300 -0.366 0.000 1.147 307 P CA 1.288 64.137 63.100 -0.418 0.000 0.790 307 P CB -0.036 31.289 31.700 -0.624 0.000 0.780 308 Y N -4.676 115.480 120.300 -0.239 0.000 2.641 308 Y HA 0.487 5.040 4.550 0.004 0.000 0.248 308 Y C -0.219 175.775 175.900 0.157 0.000 1.170 308 Y CA -0.687 57.406 58.100 -0.013 0.000 1.201 308 Y CB -0.802 37.606 38.460 -0.087 0.000 1.232 308 Y HN -0.365 nan 8.280 nan 0.000 0.537 309 T N 1.920 116.472 114.554 -0.004 0.000 2.743 309 T HA 0.263 4.616 4.350 0.004 0.000 0.292 309 T C -1.491 173.223 174.700 0.023 0.000 0.972 309 T CA -0.195 61.912 62.100 0.012 0.000 0.967 309 T CB 0.252 69.019 68.868 -0.168 0.000 0.926 309 T HN 0.546 nan 8.240 nan 0.000 0.459 310 H N 3.024 122.093 119.070 -0.002 0.000 3.108 310 H HA 0.340 4.899 4.556 0.004 0.000 0.329 310 H C -0.331 175.070 175.328 0.122 0.000 0.978 310 H CA -1.178 54.821 56.048 -0.081 0.000 1.413 310 H CB 0.811 30.561 29.762 -0.020 0.000 1.670 310 H HN 0.756 nan 8.280 nan 0.000 0.512 311 W N 6.880 128.297 121.300 0.195 0.000 2.112 311 W HA 0.347 5.009 4.660 0.003 0.000 0.349 311 W C -1.642 175.135 176.519 0.430 0.000 1.289 311 W CA -0.417 57.064 57.345 0.228 0.000 1.256 311 W CB -0.008 29.525 29.460 0.123 0.000 1.148 311 W HN 0.495 nan 8.180 nan 0.000 0.590 312 F N 0.871 121.038 119.950 0.362 0.000 2.773 312 F HA 0.678 5.207 4.527 0.003 0.000 0.314 312 F C -2.381 173.604 175.800 0.309 0.000 1.160 312 F CA -1.817 56.174 58.000 -0.015 0.000 0.920 312 F CB 0.832 39.715 39.000 -0.195 0.000 1.323 312 F HN 0.385 nan 8.300 nan 0.000 0.457 313 L N 2.402 123.806 121.223 0.302 0.000 2.313 313 L HA 0.527 4.869 4.340 0.004 0.000 0.283 313 L C -0.992 176.049 176.870 0.285 0.000 1.013 313 L CA -0.495 54.471 54.840 0.210 0.000 0.816 313 L CB 1.669 43.827 42.059 0.166 0.000 1.236 313 L HN 0.880 nan 8.230 nan 0.000 0.419 314 Q N 5.589 125.545 119.800 0.261 0.000 2.322 314 Q HA 0.537 4.879 4.340 0.004 0.000 0.265 314 Q C -1.599 174.633 176.000 0.387 0.000 0.985 314 Q CA -0.612 55.450 55.803 0.431 0.000 0.849 314 Q CB 1.712 30.718 28.738 0.446 0.000 1.274 314 Q HN 0.674 nan 8.270 nan 0.000 0.449 315 I N 3.924 124.726 120.570 0.387 0.000 2.389 315 I HA 0.351 4.523 4.170 0.004 0.000 0.288 315 I C -0.888 175.392 176.117 0.273 0.000 0.999 315 I CA -1.015 60.468 61.300 0.305 0.000 1.129 315 I CB 2.062 40.173 38.000 0.184 0.000 1.288 315 I HN 0.354 nan 8.210 nan 0.000 0.444 316 V N 7.894 127.944 119.914 0.226 0.000 2.349 316 V HA 0.321 4.444 4.120 0.004 0.000 0.284 316 V C -2.304 173.868 176.094 0.129 0.000 1.014 316 V CA -1.847 60.525 62.300 0.120 0.000 0.826 316 V CB 1.272 33.026 31.823 -0.116 0.000 1.009 316 V HN 0.534 nan 8.190 nan 0.000 0.431 317 P HA 0.101 nan 4.420 nan 0.000 0.271 317 P C -0.534 176.818 177.300 0.086 0.000 1.216 317 P CA -0.160 63.032 63.100 0.153 0.000 0.776 317 P CB 0.566 32.342 31.700 0.127 0.000 0.881 318 Q N 3.106 122.950 119.800 0.073 0.000 2.406 318 Q HA 0.207 4.549 4.340 0.004 0.000 0.242 318 Q C 0.044 176.066 176.000 0.037 0.000 1.036 318 Q CA 0.089 55.906 55.803 0.023 0.000 0.904 318 Q CB 0.226 28.964 28.738 0.000 0.000 1.244 318 Q HN 0.528 nan 8.270 nan 0.000 0.478 319 L N 1.251 122.506 121.223 0.054 0.000 2.577 319 L HA 0.203 4.546 4.340 0.004 0.000 0.225 319 L C 0.777 177.685 176.870 0.064 0.000 1.053 319 L CA 0.220 55.097 54.840 0.062 0.000 0.866 319 L CB 0.413 42.527 42.059 0.092 0.000 1.132 319 L HN 0.548 nan 8.230 nan 0.000 0.486 320 S N -1.496 114.252 115.700 0.080 0.000 2.661 320 S HA 0.628 5.100 4.470 0.004 0.000 0.268 320 S C -0.345 174.306 174.600 0.085 0.000 1.162 320 S CA -0.243 57.998 58.200 0.070 0.000 0.817 320 S CB 1.235 64.478 63.200 0.070 0.000 1.141 320 S HN 0.030 nan 8.310 nan 0.000 0.477 321 G N -0.337 108.503 108.800 0.068 0.000 2.531 321 G HA2 0.716 4.678 3.960 0.004 0.000 0.281 321 G HA3 0.716 4.678 3.960 0.004 0.000 0.281 321 G C -0.030 174.932 174.900 0.104 0.000 1.382 321 G CA -0.301 44.846 45.100 0.077 0.000 1.045 321 G HN 1.721 nan 8.290 nan 0.000 0.533 322 V N -3.304 116.666 119.914 0.093 0.000 3.113 322 V HA 1.017 5.139 4.120 0.004 0.000 0.316 322 V C 0.457 176.575 176.094 0.040 0.000 1.125 322 V CA -0.033 62.318 62.300 0.086 0.000 1.026 322 V CB 1.281 33.159 31.823 0.091 0.000 1.080 322 V HN 1.242 nan 8.190 nan 0.000 0.444 323 G N -0.377 108.443 108.800 0.034 0.000 3.262 323 G HA2 0.553 4.515 3.960 0.004 0.000 0.229 323 G HA3 0.553 4.515 3.960 0.004 0.000 0.229 323 G C 0.720 175.628 174.900 0.013 0.000 1.280 323 G CA -0.193 44.921 45.100 0.024 0.000 0.951 323 G HN 1.316 nan 8.290 nan 0.000 0.589 324 G N -0.620 108.194 108.800 0.024 0.000 2.470 324 G HA2 -0.086 3.877 3.960 0.004 0.000 0.220 324 G HA3 -0.086 3.877 3.960 0.004 0.000 0.220 324 G C 1.454 176.357 174.900 0.005 0.000 1.121 324 G CA 1.178 46.283 45.100 0.008 0.000 0.766 324 G HN 0.329 nan 8.290 nan 0.000 0.553 325 F N 1.672 121.578 119.950 -0.074 0.000 2.102 325 F HA 0.006 4.531 4.527 -0.003 0.000 0.298 325 F C 2.496 178.211 175.800 -0.141 0.000 1.105 325 F CA 1.873 59.819 58.000 -0.090 0.000 1.239 325 F CB -0.054 38.895 39.000 -0.085 0.000 0.991 325 F HN 0.206 nan 8.300 nan 0.000 0.474 326 E N 0.678 120.710 120.200 -0.281 0.000 2.046 326 E HA -0.114 4.238 4.350 0.004 0.000 0.190 326 E C 2.265 178.610 176.600 -0.426 0.000 0.982 326 E CA 1.699 57.795 56.400 -0.507 0.000 0.800 326 E CB -0.379 29.037 29.700 -0.473 0.000 0.756 326 E HN 0.474 nan 8.360 nan 0.000 0.449 327 I N 0.615 121.038 120.570 -0.244 0.000 2.208 327 I HA -0.230 3.942 4.170 0.004 0.000 0.245 327 I C 2.386 178.395 176.117 -0.180 0.000 1.097 327 I CA 1.400 62.603 61.300 -0.162 0.000 1.363 327 I CB -0.622 37.325 38.000 -0.089 0.000 1.051 327 I HN 0.195 nan 8.210 nan 0.000 0.413 328 G N 0.138 108.807 108.800 -0.218 0.000 2.408 328 G HA2 -0.212 3.751 3.960 0.004 0.000 0.217 328 G HA3 -0.212 3.751 3.960 0.004 0.000 0.217 328 G C 1.689 176.435 174.900 -0.257 0.000 1.150 328 G CA 1.479 46.456 45.100 -0.204 0.000 0.776 328 G HN 0.481 nan 8.290 nan 0.000 0.542 329 T N -4.293 110.007 114.554 -0.423 0.000 2.969 329 T HA 0.389 4.741 4.350 0.004 0.000 0.250 329 T C 1.872 176.391 174.700 -0.301 0.000 1.021 329 T CA 0.996 62.852 62.100 -0.406 0.000 1.003 329 T CB 0.345 68.792 68.868 -0.703 0.000 1.040 329 T HN 1.368 nan 8.240 nan 0.000 0.492 330 G N 0.850 109.449 108.800 -0.334 0.000 2.143 330 G HA2 -0.251 3.711 3.960 0.004 0.000 0.248 330 G HA3 -0.251 3.711 3.960 0.004 0.000 0.248 330 G C 0.224 175.028 174.900 -0.160 0.000 0.991 330 G CA 0.055 45.036 45.100 -0.199 0.000 0.689 330 G HN 0.994 nan 8.290 nan 0.000 0.522 331 C N 0.221 119.321 119.300 -0.333 0.000 2.382 331 C HA 0.885 5.347 4.460 0.004 0.000 0.327 331 C C 0.306 175.185 174.990 -0.185 0.000 1.250 331 C CA -1.246 57.716 59.018 -0.094 0.000 1.707 331 C CB 0.318 28.066 27.740 0.013 0.000 2.272 331 C HN 0.320 nan 8.230 nan 0.000 0.506 332 Y N 3.385 123.697 120.300 0.020 0.000 2.568 332 Y HA 0.722 5.276 4.550 0.008 0.000 0.327 332 Y C 0.307 176.199 175.900 -0.014 0.000 1.163 332 Y CA -0.810 57.283 58.100 -0.013 0.000 1.219 332 Y CB 1.154 39.493 38.460 -0.202 0.000 1.308 332 Y HN 0.470 nan 8.280 nan 0.000 0.503 333 I N 1.937 122.562 120.570 0.092 0.000 2.418 333 I HA 0.233 4.405 4.170 0.004 0.000 0.287 333 I C -0.894 175.143 176.117 -0.134 0.000 1.008 333 I CA -0.602 60.655 61.300 -0.071 0.000 1.104 333 I CB 1.219 39.174 38.000 -0.075 0.000 1.264 333 I HN 0.495 nan 8.210 nan 0.000 0.438 334 N N 8.356 126.853 118.700 -0.339 0.000 2.424 334 N HA 0.395 5.137 4.740 0.004 0.000 0.271 334 N C -2.039 173.344 175.510 -0.211 0.000 0.985 334 N CA -2.216 50.641 53.050 -0.322 0.000 0.921 334 N CB 2.340 40.432 38.487 -0.657 0.000 1.149 334 N HN 0.246 nan 8.380 nan 0.000 0.492 335 P HA 0.041 nan 4.420 nan 0.000 0.245 335 P C -0.394 176.899 177.300 -0.013 0.000 1.206 335 P CA 0.370 63.450 63.100 -0.033 0.000 0.781 335 P CB 0.607 32.322 31.700 0.024 0.000 0.994 336 V N 0.684 120.597 119.914 -0.002 0.000 2.483 336 V HA 0.326 4.448 4.120 0.004 0.000 0.297 336 V C -0.041 176.014 176.094 -0.065 0.000 1.027 336 V CA -0.888 61.399 62.300 -0.022 0.000 0.855 336 V CB 1.266 33.053 31.823 -0.060 0.000 0.995 336 V HN -0.165 nan 8.190 nan 0.000 0.424 337 F N 6.481 126.352 119.950 -0.132 0.000 2.484 337 F HA 0.256 4.785 4.527 0.004 0.000 0.360 337 F C -0.638 174.867 175.800 -0.492 0.000 1.101 337 F CA -1.241 56.482 58.000 -0.462 0.000 1.251 337 F CB 1.023 39.730 39.000 -0.488 0.000 1.132 337 F HN 0.374 nan 8.300 nan 0.000 0.570 338 P HA -0.186 nan 4.420 nan 0.000 0.218 338 P C 0.958 177.879 177.300 -0.631 0.000 1.148 338 P CA 1.457 64.329 63.100 -0.380 0.000 0.822 338 P CB 0.234 31.828 31.700 -0.177 0.000 0.784 339 E N 0.380 119.950 120.200 -1.051 0.000 2.086 339 E HA -0.201 4.151 4.350 0.004 0.000 0.200 339 E C 1.810 178.122 176.600 -0.479 0.000 1.012 339 E CA 1.797 57.572 56.400 -1.041 0.000 0.812 339 E CB -0.693 28.538 29.700 -0.783 0.000 0.743 339 E HN 0.340 nan 8.360 nan 0.000 0.453 340 D N -0.462 119.732 120.400 -0.344 0.000 2.194 340 D HA -0.066 4.576 4.640 0.004 0.000 0.204 340 D C 2.029 178.184 176.300 -0.242 0.000 0.964 340 D CA 0.569 54.440 54.000 -0.215 0.000 0.846 340 D CB -0.174 40.550 40.800 -0.126 0.000 0.962 340 D HN 0.048 nan 8.370 nan 0.000 0.490 341 V N 1.771 121.451 119.914 -0.391 0.000 2.295 341 V HA -0.244 3.879 4.120 0.004 0.000 0.246 341 V C 2.599 178.575 176.094 -0.196 0.000 1.049 341 V CA 1.920 63.916 62.300 -0.508 0.000 1.024 341 V CB -0.767 30.674 31.823 -0.636 0.000 0.648 341 V HN 0.178 nan 8.190 nan 0.000 0.447 342 A N -0.155 122.572 122.820 -0.156 0.000 1.877 342 A HA -0.266 4.057 4.320 0.004 0.000 0.216 342 A C 2.310 179.888 177.584 -0.009 0.000 1.186 342 A CA 2.223 54.241 52.037 -0.032 0.000 0.620 342 A CB -0.542 18.482 19.000 0.040 0.000 0.822 342 A HN 0.546 nan 8.150 nan 0.000 0.443 343 K N -0.299 120.073 120.400 -0.046 0.000 2.000 343 K HA -0.174 4.149 4.320 0.004 0.000 0.218 343 K C 1.826 178.438 176.600 0.020 0.000 1.053 343 K CA 2.135 58.413 56.287 -0.016 0.000 0.946 343 K CB -0.550 31.923 32.500 -0.045 0.000 0.723 343 K HN 0.152 nan 8.250 nan 0.000 0.446 344 V N 1.313 121.247 119.914 0.034 0.000 2.324 344 V HA -0.301 3.821 4.120 0.004 0.000 0.250 344 V C 2.472 178.634 176.094 0.114 0.000 1.060 344 V CA 1.886 64.245 62.300 0.098 0.000 1.042 344 V CB -0.338 31.599 31.823 0.191 0.000 0.650 344 V HN 0.472 nan 8.190 nan 0.000 0.450 345 M N -1.390 118.281 119.600 0.117 0.000 2.349 345 M HA -0.034 4.448 4.480 0.004 0.000 0.266 345 M C 2.213 178.561 176.300 0.080 0.000 1.076 345 M CA 1.284 56.657 55.300 0.121 0.000 1.126 345 M CB -1.108 31.575 32.600 0.139 0.000 1.392 345 M HN 0.276 nan 8.290 nan 0.000 0.440 346 R N 0.566 121.104 120.500 0.064 0.000 2.081 346 R HA -0.123 4.219 4.340 0.004 0.000 0.235 346 R C 1.762 178.090 176.300 0.047 0.000 1.131 346 R CA 1.210 57.342 56.100 0.052 0.000 0.960 346 R CB -0.111 30.216 30.300 0.045 0.000 0.856 346 R HN 0.497 nan 8.270 nan 0.000 0.436 347 E N 0.212 120.440 120.200 0.047 0.000 2.478 347 E HA -0.026 4.326 4.350 0.004 0.000 0.198 347 E C -0.082 176.543 176.600 0.042 0.000 1.046 347 E CA 0.053 56.478 56.400 0.041 0.000 0.870 347 E CB 0.288 30.012 29.700 0.039 0.000 0.818 347 E HN 0.015 nan 8.360 nan 0.000 0.527 348 V N 1.670 121.614 119.914 0.050 0.000 2.529 348 V HA -0.019 4.103 4.120 0.004 0.000 0.292 348 V C 0.248 176.364 176.094 0.036 0.000 1.028 348 V CA 0.207 62.534 62.300 0.044 0.000 1.074 348 V CB 1.280 33.134 31.823 0.051 0.000 0.958 348 V HN 0.012 nan 8.190 nan 0.000 0.481 349 S N 5.339 121.057 115.700 0.030 0.000 2.449 349 S HA 0.547 5.020 4.470 0.004 0.000 0.310 349 S C 0.066 174.680 174.600 0.024 0.000 1.096 349 S CA -0.750 57.465 58.200 0.026 0.000 1.095 349 S CB 0.813 64.027 63.200 0.023 0.000 1.007 349 S HN 0.614 nan 8.310 nan 0.000 0.474 350 L N 4.681 125.919 121.223 0.024 0.000 2.848 350 L HA 0.258 4.600 4.340 0.004 0.000 0.240 350 L C 0.894 177.776 176.870 0.020 0.000 1.232 350 L CA -0.249 54.604 54.840 0.022 0.000 1.031 350 L CB -0.445 41.628 42.059 0.024 0.000 1.338 350 L HN 0.732 nan 8.230 nan 0.000 0.509 351 T N 0.000 114.565 114.554 0.018 0.000 3.816 351 T HA 0.000 4.352 4.350 0.004 0.000 0.228 351 T CA 0.000 62.110 62.100 0.016 0.000 1.349 351 T CB 0.000 68.878 68.868 0.016 0.000 0.612 351 T HN 0.000 nan 8.240 nan 0.000 0.658