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 3bfc_1_D DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMcSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAcXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.107 176.094 0.022 0.000 1.182 26 V CA 0.000 62.310 62.300 0.017 0.000 1.235 26 V CB 0.000 31.831 31.823 0.014 0.000 1.184 27 Q N 0.882 120.695 119.800 0.021 0.000 2.291 27 Q HA -0.164 4.176 4.340 -0.000 0.000 0.205 27 Q C 1.649 177.664 176.000 0.026 0.000 0.970 27 Q CA 1.678 57.497 55.803 0.026 0.000 0.876 27 Q CB 0.178 28.929 28.738 0.022 0.000 0.935 27 Q HN 0.778 nan 8.270 nan 0.000 0.455 28 Q N -0.409 119.402 119.800 0.019 0.000 2.096 28 Q HA -0.090 4.250 4.340 -0.000 0.000 0.197 28 Q C 2.193 178.200 176.000 0.012 0.000 0.964 28 Q CA 1.210 57.022 55.803 0.014 0.000 0.838 28 Q CB 0.115 28.859 28.738 0.009 0.000 0.906 28 Q HN 0.193 nan 8.270 nan 0.000 0.444 29 V N 1.254 121.176 119.914 0.013 0.000 2.343 29 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 29 V C 2.289 178.392 176.094 0.014 0.000 1.051 29 V CA 1.605 63.908 62.300 0.006 0.000 1.036 29 V CB -0.563 31.266 31.823 0.010 0.000 0.654 29 V HN 0.356 nan 8.190 nan 0.000 0.451 30 Q N 0.759 120.587 119.800 0.047 0.000 2.050 30 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 30 Q C 2.358 178.408 176.000 0.084 0.000 0.980 30 Q CA 2.175 58.036 55.803 0.096 0.000 0.840 30 Q CB -0.492 28.309 28.738 0.106 0.000 0.898 30 Q HN 0.869 nan 8.270 nan 0.000 0.424 31 K N 0.585 121.016 120.400 0.052 0.000 2.063 31 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 31 K C 1.931 178.540 176.600 0.015 0.000 1.048 31 K CA 1.305 57.617 56.287 0.042 0.000 0.928 31 K CB -0.205 32.312 32.500 0.029 0.000 0.713 31 K HN -0.005 nan 8.250 nan 0.000 0.442 32 K N 0.867 121.261 120.400 -0.009 0.000 2.097 32 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 32 K C 2.247 178.794 176.600 -0.089 0.000 1.050 32 K CA 1.337 57.601 56.287 -0.039 0.000 0.938 32 K CB -0.200 32.276 32.500 -0.040 0.000 0.718 32 K HN 0.164 nan 8.250 nan 0.000 0.442 33 L N 0.502 121.643 121.223 -0.137 0.000 2.056 33 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 33 L C 2.628 179.272 176.870 -0.377 0.000 1.078 33 L CA 1.091 55.727 54.840 -0.340 0.000 0.749 33 L CB -0.624 41.123 42.059 -0.518 0.000 0.901 33 L HN 0.201 nan 8.230 nan 0.000 0.433 34 A N 0.105 122.853 122.820 -0.120 0.000 1.902 34 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 34 A C 2.522 180.129 177.584 0.038 0.000 1.181 34 A CA 1.786 53.879 52.037 0.093 0.000 0.623 34 A CB -0.666 18.456 19.000 0.203 0.000 0.818 34 A HN 0.411 nan 8.150 nan 0.000 0.443 35 A N -0.556 122.265 122.820 0.002 0.000 1.902 35 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 35 A C 2.127 179.701 177.584 -0.017 0.000 1.181 35 A CA 1.691 53.730 52.037 0.002 0.000 0.623 35 A CB -0.600 18.397 19.000 -0.006 0.000 0.818 35 A HN 0.714 nan 8.150 nan 0.000 0.443 36 L N 0.235 121.421 121.223 -0.063 0.000 2.017 36 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 36 L C 2.284 179.128 176.870 -0.044 0.000 1.073 36 L CA 2.790 57.581 54.840 -0.081 0.000 0.745 36 L CB -0.717 41.257 42.059 -0.141 0.000 0.894 36 L HN 0.611 nan 8.230 nan 0.000 0.432 37 E N -0.500 119.685 120.200 -0.025 0.000 2.077 37 E HA -0.310 4.040 4.350 -0.000 0.000 0.193 37 E C 2.290 178.972 176.600 0.137 0.000 0.989 37 E CA 1.494 57.958 56.400 0.107 0.000 0.800 37 E CB -0.152 29.655 29.700 0.179 0.000 0.746 37 E HN 0.531 nan 8.360 nan 0.000 0.452 38 K N 0.133 120.593 120.400 0.099 0.000 2.057 38 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 38 K C 2.296 178.941 176.600 0.075 0.000 1.049 38 K CA 1.751 58.092 56.287 0.090 0.000 0.931 38 K CB -0.034 32.508 32.500 0.070 0.000 0.714 38 K HN -0.004 nan 8.250 nan 0.000 0.440 39 Q N 0.260 120.091 119.800 0.051 0.000 2.297 39 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 39 Q C 1.741 177.774 176.000 0.055 0.000 0.962 39 Q CA 1.763 57.589 55.803 0.038 0.000 0.879 39 Q CB 0.045 28.789 28.738 0.010 0.000 0.947 39 Q HN 0.406 nan 8.270 nan 0.000 0.462 40 S N -2.193 113.556 115.700 0.082 0.000 2.470 40 S HA 0.157 4.627 4.470 -0.000 0.000 0.225 40 S C 1.635 176.376 174.600 0.236 0.000 1.006 40 S CA 0.607 58.891 58.200 0.140 0.000 0.934 40 S CB -0.105 63.168 63.200 0.122 0.000 0.778 40 S HN 0.610 nan 8.310 nan 0.000 0.517 41 G N 0.381 109.298 108.800 0.195 0.000 2.184 41 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.264 41 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.264 41 G C 0.430 175.428 174.900 0.165 0.000 0.975 41 G CA 0.217 45.412 45.100 0.157 0.000 0.642 41 G HN 1.120 nan 8.290 nan 0.000 0.536 42 G N -1.048 107.916 108.800 0.273 0.000 2.971 42 G HA2 0.692 4.652 3.960 -0.000 0.000 0.235 42 G HA3 0.692 4.652 3.960 -0.000 0.000 0.235 42 G C -0.335 174.643 174.900 0.131 0.000 1.351 42 G CA -0.284 44.845 45.100 0.048 0.000 1.039 42 G HN 0.584 nan 8.290 nan 0.000 0.563 43 R N -0.559 119.940 120.500 -0.002 0.000 2.393 43 R HA 0.556 4.896 4.340 -0.000 0.000 0.315 43 R C -1.539 175.039 176.300 0.463 0.000 0.952 43 R CA -0.619 55.612 56.100 0.217 0.000 0.842 43 R CB 1.252 31.612 30.300 0.100 0.000 1.163 43 R HN 0.349 nan 8.270 nan 0.000 0.450 44 L N 3.319 124.885 121.223 0.572 0.000 2.317 44 L HA 0.730 5.070 4.340 -0.000 0.000 0.281 44 L C -0.624 176.553 176.870 0.511 0.000 1.024 44 L CA -0.022 55.141 54.840 0.538 0.000 0.810 44 L CB 2.045 44.296 42.059 0.320 0.000 1.240 44 L HN 0.743 nan 8.230 nan 0.000 0.427 45 G N 4.325 113.188 108.800 0.105 0.000 2.626 45 G HA2 0.629 4.589 3.960 -0.000 0.000 0.304 45 G HA3 0.629 4.589 3.960 -0.000 0.000 0.304 45 G C -1.863 172.972 174.900 -0.108 0.000 1.385 45 G CA -0.376 44.672 45.100 -0.087 0.000 0.957 45 G HN 0.544 nan 8.290 nan 0.000 0.504 46 V N 0.729 120.670 119.914 0.044 0.000 2.789 46 V HA 0.882 5.002 4.120 -0.000 0.000 0.311 46 V C -0.129 175.954 176.094 -0.018 0.000 1.073 46 V CA -0.777 61.506 62.300 -0.028 0.000 0.921 46 V CB 1.906 33.731 31.823 0.003 0.000 1.009 46 V HN 1.272 nan 8.190 nan 0.000 0.426 47 A N 4.308 127.078 122.820 -0.083 0.000 2.442 47 A HA 0.818 5.138 4.320 -0.000 0.000 0.284 47 A C -1.600 175.937 177.584 -0.078 0.000 1.058 47 A CA -0.356 51.642 52.037 -0.064 0.000 0.738 47 A CB 1.300 20.251 19.000 -0.083 0.000 1.242 47 A HN 0.935 nan 8.150 nan 0.000 0.421 48 L N 3.521 124.713 121.223 -0.052 0.000 2.341 48 L HA 0.804 5.144 4.340 -0.000 0.000 0.278 48 L C -1.207 175.629 176.870 -0.056 0.000 1.005 48 L CA -0.391 54.414 54.840 -0.059 0.000 0.818 48 L CB 1.166 43.199 42.059 -0.043 0.000 1.259 48 L HN 0.588 nan 8.230 nan 0.000 0.418 49 I N 4.664 125.190 120.570 -0.075 0.000 2.389 49 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 49 I C -0.575 175.488 176.117 -0.090 0.000 0.999 49 I CA -0.633 60.624 61.300 -0.073 0.000 1.129 49 I CB 1.710 39.664 38.000 -0.076 0.000 1.288 49 I HN 0.592 nan 8.210 nan 0.000 0.444 50 N N 4.364 123.018 118.700 -0.075 0.000 2.485 50 N HA 0.088 4.828 4.740 -0.000 0.000 0.243 50 N C 0.970 176.429 175.510 -0.083 0.000 0.987 50 N CA -0.236 52.762 53.050 -0.086 0.000 0.940 50 N CB 1.271 39.719 38.487 -0.064 0.000 1.122 50 N HN 0.705 nan 8.380 nan 0.000 0.509 51 T N 0.410 114.901 114.554 -0.106 0.000 3.155 51 T HA -0.007 4.343 4.350 -0.000 0.000 0.264 51 T C 1.522 176.181 174.700 -0.068 0.000 1.160 51 T CA 0.778 62.826 62.100 -0.088 0.000 1.075 51 T CB -0.017 68.787 68.868 -0.106 0.000 0.921 51 T HN 0.369 nan 8.240 nan 0.000 0.533 52 A N 2.628 125.407 122.820 -0.069 0.000 1.929 52 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 52 A C 1.908 179.470 177.584 -0.038 0.000 1.176 52 A CA 1.349 53.355 52.037 -0.052 0.000 0.628 52 A CB -0.163 18.805 19.000 -0.054 0.000 0.816 52 A HN 0.728 nan 8.150 nan 0.000 0.444 53 D N -4.179 116.198 120.400 -0.037 0.000 2.530 53 D HA 0.063 4.703 4.640 -0.000 0.000 0.253 53 D C 0.001 176.284 176.300 -0.028 0.000 1.338 53 D CA 0.065 54.049 54.000 -0.028 0.000 0.806 53 D CB -0.789 39.998 40.800 -0.023 0.000 1.160 53 D HN 0.129 nan 8.370 nan 0.000 0.514 54 N N 0.322 119.001 118.700 -0.035 0.000 2.753 54 N HA -0.169 4.570 4.740 -0.000 0.000 0.251 54 N C -0.235 175.257 175.510 -0.029 0.000 1.097 54 N CA 1.202 54.232 53.050 -0.034 0.000 0.786 54 N CB -1.869 36.602 38.487 -0.028 0.000 1.137 54 N HN 0.634 nan 8.380 nan 0.000 0.566 55 S N -0.315 115.368 115.700 -0.028 0.000 2.600 55 S HA 0.470 4.940 4.470 -0.000 0.000 0.265 55 S C 0.264 174.849 174.600 -0.024 0.000 1.325 55 S CA -0.266 57.921 58.200 -0.021 0.000 1.002 55 S CB 1.770 64.960 63.200 -0.018 0.000 0.921 55 S HN 0.249 nan 8.310 nan 0.000 0.554 56 Q N -0.154 119.636 119.800 -0.016 0.000 2.456 56 Q HA 0.750 5.090 4.340 -0.000 0.000 0.283 56 Q C -1.258 174.739 176.000 -0.003 0.000 1.084 56 Q CA -1.070 54.724 55.803 -0.015 0.000 0.801 56 Q CB 2.172 30.901 28.738 -0.014 0.000 1.434 56 Q HN 0.536 nan 8.270 nan 0.000 0.419 60 Y N 2.753 123.064 120.300 0.018 0.000 2.344 60 Y HA 0.421 4.971 4.550 -0.000 0.000 0.328 60 Y C 0.417 176.368 175.900 0.085 0.000 1.067 60 Y CA -0.496 57.630 58.100 0.044 0.000 1.247 60 Y CB 1.171 39.653 38.460 0.036 0.000 1.113 60 Y HN 0.621 nan 8.280 nan 0.000 0.465 61 R N 2.605 123.014 120.500 -0.152 0.000 3.627 61 R HA -0.276 4.064 4.340 -0.000 0.000 0.281 61 R C 0.981 177.384 176.300 0.171 0.000 1.140 61 R CA 0.712 56.827 56.100 0.026 0.000 0.761 61 R CB -1.471 28.935 30.300 0.176 0.000 1.181 61 R HN 0.677 nan 8.270 nan 0.000 0.472 62 A N 0.153 123.030 122.820 0.096 0.000 2.172 62 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 62 A C 1.379 179.025 177.584 0.104 0.000 1.154 62 A CA 1.323 53.415 52.037 0.092 0.000 0.701 62 A CB 0.064 19.091 19.000 0.045 0.000 0.789 62 A HN 0.339 nan 8.150 nan 0.000 0.465 63 D N -0.340 120.116 120.400 0.093 0.000 2.398 63 D HA 0.081 4.721 4.640 -0.000 0.000 0.210 63 D C -0.006 176.350 176.300 0.092 0.000 1.094 63 D CA 0.055 54.101 54.000 0.077 0.000 0.839 63 D CB 0.305 41.127 40.800 0.036 0.000 0.963 63 D HN 0.577 nan 8.370 nan 0.000 0.506 64 E N 1.133 121.419 120.200 0.144 0.000 2.343 64 E HA 0.278 4.628 4.350 -0.000 0.000 0.269 64 E C 0.200 176.891 176.600 0.151 0.000 1.047 64 E CA -0.359 56.090 56.400 0.083 0.000 0.874 64 E CB 1.652 31.366 29.700 0.023 0.000 1.033 64 E HN -0.126 nan 8.360 nan 0.000 0.409 65 R N 1.741 122.228 120.500 -0.023 0.000 2.441 65 R HA 0.366 4.706 4.340 -0.000 0.000 0.284 65 R C -0.827 175.385 176.300 -0.146 0.000 1.070 65 R CA -0.014 56.097 56.100 0.019 0.000 1.047 65 R CB 0.503 30.774 30.300 -0.048 0.000 1.016 65 R HN 0.320 nan 8.270 nan 0.000 0.477 66 F N 0.017 119.958 119.950 -0.014 0.000 2.588 66 F HA 0.395 4.922 4.527 -0.000 0.000 0.310 66 F C 0.075 175.741 175.800 -0.223 0.000 1.082 66 F CA -1.043 56.893 58.000 -0.107 0.000 0.929 66 F CB 1.684 40.631 39.000 -0.088 0.000 1.254 66 F HN 0.497 nan 8.300 nan 0.000 0.455 67 A N 3.641 126.423 122.820 -0.064 0.000 2.491 67 A HA 0.309 4.629 4.320 -0.000 0.000 0.261 67 A C 0.874 178.306 177.584 -0.254 0.000 1.101 67 A CA -0.157 51.800 52.037 -0.133 0.000 0.772 67 A CB 0.116 19.057 19.000 -0.099 0.000 1.043 67 A HN 0.958 nan 8.150 nan 0.000 0.501 68 M N 1.606 121.062 119.600 -0.240 0.000 2.200 68 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 68 M C 1.331 177.534 176.300 -0.162 0.000 1.066 68 M CA 0.767 55.911 55.300 -0.260 0.000 1.127 68 M CB -0.876 31.672 32.600 -0.088 0.000 1.379 68 M HN 0.866 nan 8.290 nan 0.000 0.420 69 c N -0.811 117.725 118.600 -0.106 0.000 0.168 69 c HA -0.295 4.275 4.570 -0.000 0.000 0.017 69 c C 2.385 176.459 174.090 -0.026 0.000 0.171 69 c CA 0.805 57.098 56.329 -0.060 0.000 0.499 69 c CB -1.823 40.644 42.510 -0.073 0.000 3.212 69 c HN 0.591 nan 8.230 nan 0.000 1.118 70 S N 0.798 116.479 115.700 -0.031 0.000 2.420 70 S HA -0.219 4.251 4.470 -0.000 0.000 0.237 70 S C 1.654 176.277 174.600 0.039 0.000 1.023 70 S CA 2.370 60.569 58.200 -0.002 0.000 0.991 70 S CB -0.594 62.584 63.200 -0.038 0.000 0.792 70 S HN 1.051 nan 8.310 nan 0.000 0.488 71 T N 0.682 115.269 114.554 0.054 0.000 3.025 71 T HA -0.062 4.288 4.350 -0.000 0.000 0.270 71 T C 1.714 176.517 174.700 0.172 0.000 1.126 71 T CA 1.212 63.386 62.100 0.123 0.000 1.105 71 T CB -0.579 68.415 68.868 0.209 0.000 0.884 71 T HN 0.489 nan 8.240 nan 0.000 0.522 72 S N 1.017 116.810 115.700 0.155 0.000 2.515 72 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 72 S C 1.785 176.520 174.600 0.226 0.000 0.987 72 S CA 0.094 58.444 58.200 0.250 0.000 0.936 72 S CB -0.384 62.910 63.200 0.156 0.000 0.766 72 S HN 0.588 nan 8.310 nan 0.000 0.528 73 K N 0.860 121.344 120.400 0.140 0.000 2.283 73 K HA 0.064 4.383 4.320 -0.000 0.000 0.202 73 K C 1.778 178.438 176.600 0.100 0.000 1.048 73 K CA 0.958 57.305 56.287 0.099 0.000 0.948 73 K CB -0.310 32.224 32.500 0.056 0.000 0.742 73 K HN 0.274 nan 8.250 nan 0.000 0.458 74 V N 1.077 121.067 119.914 0.128 0.000 2.307 74 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 74 V C 2.228 178.398 176.094 0.126 0.000 1.045 74 V CA 1.610 63.986 62.300 0.126 0.000 1.024 74 V CB -0.294 31.608 31.823 0.132 0.000 0.651 74 V HN 0.326 nan 8.190 nan 0.000 0.449 75 M N 0.247 119.925 119.600 0.130 0.000 2.159 75 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 75 M C 2.051 178.407 176.300 0.093 0.000 1.063 75 M CA 2.046 57.387 55.300 0.069 0.000 1.110 75 M CB -0.770 31.686 32.600 -0.240 0.000 1.374 75 M HN 0.355 nan 8.290 nan 0.000 0.411 76 T N 0.326 114.943 114.554 0.105 0.000 2.777 76 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 76 T C 1.815 176.511 174.700 -0.006 0.000 1.040 76 T CA 1.509 63.645 62.100 0.060 0.000 1.141 76 T CB -0.635 68.286 68.868 0.089 0.000 0.868 76 T HN 0.537 nan 8.240 nan 0.000 0.444 77 A N 1.411 124.244 122.820 0.021 0.000 1.930 77 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 77 A C 2.613 180.217 177.584 0.034 0.000 1.175 77 A CA 1.637 53.689 52.037 0.026 0.000 0.627 77 A CB -1.004 18.025 19.000 0.049 0.000 0.815 77 A HN 0.492 nan 8.150 nan 0.000 0.443 78 A N -0.224 122.610 122.820 0.024 0.000 2.019 78 A HA 0.204 4.524 4.320 -0.000 0.000 0.219 78 A C 2.396 179.716 177.584 -0.440 0.000 1.164 78 A CA 1.820 53.846 52.037 -0.018 0.000 0.644 78 A CB -0.762 18.350 19.000 0.186 0.000 0.805 78 A HN 0.962 nan 8.150 nan 0.000 0.449 79 A N -0.552 121.846 122.820 -0.704 0.000 1.930 79 A HA 0.056 4.375 4.320 -0.000 0.000 0.217 79 A C 2.182 179.469 177.584 -0.495 0.000 1.175 79 A CA 1.627 52.984 52.037 -1.133 0.000 0.627 79 A CB -0.746 17.853 19.000 -0.668 0.000 0.815 79 A HN 0.353 nan 8.150 nan 0.000 0.443 80 V N 0.127 119.904 119.914 -0.228 0.000 2.358 80 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 80 V C 2.526 178.582 176.094 -0.062 0.000 1.047 80 V CA 1.782 64.033 62.300 -0.081 0.000 1.035 80 V CB -0.769 31.044 31.823 -0.015 0.000 0.658 80 V HN 0.556 nan 8.190 nan 0.000 0.452 81 L N -0.168 121.031 121.223 -0.041 0.000 2.083 81 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 81 L C 2.611 179.459 176.870 -0.036 0.000 1.083 81 L CA 1.453 56.292 54.840 -0.002 0.000 0.752 81 L CB -0.528 41.552 42.059 0.034 0.000 0.899 81 L HN 0.285 nan 8.230 nan 0.000 0.433 82 K N 0.433 120.763 120.400 -0.118 0.000 2.063 82 K HA -0.206 4.113 4.320 -0.000 0.000 0.208 82 K C 2.085 178.680 176.600 -0.009 0.000 1.048 82 K CA 1.578 57.830 56.287 -0.058 0.000 0.928 82 K CB -0.158 32.254 32.500 -0.147 0.000 0.713 82 K HN 0.324 nan 8.250 nan 0.000 0.442 83 Q N -0.293 119.477 119.800 -0.050 0.000 2.124 83 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 83 Q C 1.931 177.983 176.000 0.087 0.000 0.977 83 Q CA 1.740 57.532 55.803 -0.019 0.000 0.850 83 Q CB -0.246 28.406 28.738 -0.143 0.000 0.901 83 Q HN 0.519 nan 8.270 nan 0.000 0.429 84 S N 0.563 116.292 115.700 0.048 0.000 2.493 84 S HA -0.162 4.307 4.470 -0.000 0.000 0.243 84 S C 1.438 176.082 174.600 0.073 0.000 0.991 84 S CA 0.971 59.211 58.200 0.067 0.000 0.957 84 S CB -0.133 63.085 63.200 0.031 0.000 0.756 84 S HN 0.335 nan 8.310 nan 0.000 0.521 85 E N 0.748 120.993 120.200 0.074 0.000 2.274 85 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 85 E C 1.804 178.445 176.600 0.069 0.000 0.996 85 E CA 1.436 57.873 56.400 0.061 0.000 0.840 85 E CB 0.011 29.747 29.700 0.059 0.000 0.772 85 E HN 0.963 nan 8.360 nan 0.000 0.491 86 T N -3.525 111.102 114.554 0.121 0.000 2.980 86 T HA 0.056 4.406 4.350 -0.000 0.000 0.252 86 T C 0.422 175.108 174.700 -0.023 0.000 0.962 86 T CA -0.316 61.819 62.100 0.058 0.000 0.932 86 T CB -0.023 68.880 68.868 0.058 0.000 1.188 86 T HN -0.025 nan 8.240 nan 0.000 0.500 87 H N 2.577 121.659 119.070 0.019 0.000 2.638 87 H HA 0.576 5.131 4.556 -0.000 0.000 0.242 87 H C -0.692 174.646 175.328 0.017 0.000 1.610 87 H CA -1.386 54.676 56.048 0.023 0.000 1.275 87 H CB -0.209 29.575 29.762 0.036 0.000 1.583 87 H HN 0.300 nan 8.280 nan 0.000 0.556 88 D N 1.113 121.555 120.400 0.070 0.000 2.586 88 D HA 0.126 4.766 4.640 -0.000 0.000 0.234 88 D C 1.392 177.722 176.300 0.050 0.000 1.132 88 D CA 1.942 55.969 54.000 0.046 0.000 0.860 88 D CB 0.342 41.153 40.800 0.017 0.000 1.159 88 D HN 0.801 nan 8.370 nan 0.000 0.490 89 G N 3.377 112.201 108.800 0.039 0.000 2.162 89 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.260 89 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.260 89 G C 1.107 176.027 174.900 0.033 0.000 0.976 89 G CA 0.352 45.470 45.100 0.031 0.000 0.655 89 G HN 0.644 nan 8.290 nan 0.000 0.533 90 I N 0.172 120.773 120.570 0.052 0.000 2.361 90 I HA -0.053 4.116 4.170 -0.000 0.000 0.251 90 I C 2.552 178.654 176.117 -0.025 0.000 1.133 90 I CA 1.362 62.683 61.300 0.034 0.000 1.413 90 I CB -0.053 37.987 38.000 0.066 0.000 1.073 90 I HN 0.371 nan 8.210 nan 0.000 0.424 91 L N 0.051 121.270 121.223 -0.006 0.000 2.265 91 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 91 L C 1.934 178.797 176.870 -0.011 0.000 1.117 91 L CA 0.840 55.677 54.840 -0.006 0.000 0.782 91 L CB -0.367 41.716 42.059 0.039 0.000 0.914 91 L HN 0.286 nan 8.230 nan 0.000 0.441 92 Q N -0.668 119.128 119.800 -0.006 0.000 2.360 92 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 92 Q C 0.501 176.491 176.000 -0.018 0.000 0.915 92 Q CA 0.068 55.868 55.803 -0.005 0.000 0.943 92 Q CB 0.149 28.890 28.738 0.006 0.000 1.064 92 Q HN 0.362 nan 8.270 nan 0.000 0.511 93 Q N 0.891 120.670 119.800 -0.035 0.000 2.361 93 Q HA 0.047 4.387 4.340 -0.000 0.000 0.276 93 Q C -0.679 175.289 176.000 -0.053 0.000 1.022 93 Q CA 0.446 56.227 55.803 -0.038 0.000 0.898 93 Q CB 0.623 29.328 28.738 -0.055 0.000 1.246 93 Q HN -0.028 nan 8.270 nan 0.000 0.410 94 K N 3.108 123.490 120.400 -0.030 0.000 2.166 94 K HA 0.566 4.886 4.320 -0.000 0.000 0.245 94 K C -0.710 175.875 176.600 -0.025 0.000 0.967 94 K CA -0.594 55.675 56.287 -0.030 0.000 0.863 94 K CB 1.483 33.977 32.500 -0.010 0.000 1.107 94 K HN 0.608 nan 8.250 nan 0.000 0.436 95 M N 0.978 120.561 119.600 -0.028 0.000 2.378 95 M HA 0.218 4.698 4.480 -0.000 0.000 0.289 95 M C -0.915 175.380 176.300 -0.009 0.000 1.136 95 M CA -0.710 54.581 55.300 -0.016 0.000 0.917 95 M CB 2.542 35.127 32.600 -0.025 0.000 1.669 95 M HN 0.502 nan 8.290 nan 0.000 0.461 96 T N 3.687 118.243 114.554 0.004 0.000 2.869 96 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 96 T C -0.048 174.658 174.700 0.010 0.000 0.987 96 T CA -0.277 61.830 62.100 0.011 0.000 1.109 96 T CB 0.457 69.333 68.868 0.013 0.000 0.932 96 T HN 0.307 nan 8.240 nan 0.000 0.518 97 I N 3.939 124.521 120.570 0.020 0.000 2.307 97 I HA 0.317 4.486 4.170 -0.000 0.000 0.289 97 I C 0.495 176.623 176.117 0.019 0.000 1.021 97 I CA -0.531 60.781 61.300 0.020 0.000 1.224 97 I CB 0.574 38.600 38.000 0.043 0.000 1.376 97 I HN 0.482 nan 8.210 nan 0.000 0.470 98 K N 4.819 125.226 120.400 0.011 0.000 2.130 98 K HA 0.264 4.583 4.320 -0.000 0.000 0.268 98 K C 0.988 177.592 176.600 0.006 0.000 0.983 98 K CA -0.657 55.635 56.287 0.008 0.000 0.893 98 K CB 2.193 34.698 32.500 0.008 0.000 1.066 98 K HN 0.360 nan 8.250 nan 0.000 0.450 99 K N 1.824 122.226 120.400 0.003 0.000 2.152 99 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 99 K C 1.497 178.099 176.600 0.003 0.000 1.048 99 K CA 1.634 57.922 56.287 0.001 0.000 0.933 99 K CB -0.022 32.477 32.500 -0.002 0.000 0.721 99 K HN 0.710 nan 8.250 nan 0.000 0.447 100 A N 0.761 123.584 122.820 0.005 0.000 2.168 100 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 100 A C 1.175 178.765 177.584 0.009 0.000 1.152 100 A CA 1.245 53.286 52.037 0.007 0.000 0.716 100 A CB -0.087 18.918 19.000 0.007 0.000 0.794 100 A HN 0.329 nan 8.150 nan 0.000 0.465 101 D N -0.115 120.289 120.400 0.007 0.000 2.289 101 D HA 0.069 4.708 4.640 -0.000 0.000 0.207 101 D C 0.664 176.968 176.300 0.008 0.000 0.966 101 D CA 0.174 54.179 54.000 0.008 0.000 0.868 101 D CB -0.128 40.675 40.800 0.005 0.000 0.943 101 D HN 0.384 nan 8.370 nan 0.000 0.514 102 L N 1.511 122.737 121.223 0.005 0.000 2.514 102 L HA 0.012 4.352 4.340 -0.000 0.000 0.280 102 L C 1.567 178.448 176.870 0.019 0.000 1.223 102 L CA 0.243 55.085 54.840 0.004 0.000 0.864 102 L CB 0.430 42.487 42.059 -0.004 0.000 1.118 102 L HN 0.082 nan 8.230 nan 0.000 0.494 103 T N -1.644 112.928 114.554 0.030 0.000 2.766 103 T HA 0.166 4.516 4.350 -0.000 0.000 0.245 103 T C 1.016 175.765 174.700 0.082 0.000 1.045 103 T CA -0.212 61.922 62.100 0.057 0.000 1.038 103 T CB 0.307 69.218 68.868 0.073 0.000 2.089 103 T HN 0.644 nan 8.240 nan 0.000 0.546 104 N N -0.744 118.033 118.700 0.128 0.000 2.424 104 N HA -0.008 4.732 4.740 -0.000 0.000 0.178 104 N C 0.114 175.809 175.510 0.308 0.000 1.060 104 N CA 0.028 53.184 53.050 0.175 0.000 0.901 104 N CB 0.378 38.961 38.487 0.161 0.000 0.979 104 N HN 0.773 nan 8.380 nan 0.000 0.451 105 W N 1.540 122.861 121.300 0.036 0.000 2.664 105 W HA 0.347 5.006 4.660 -0.000 0.000 0.314 105 W C -1.844 174.693 176.519 0.029 0.000 1.010 105 W CA -0.595 56.774 57.345 0.039 0.000 1.306 105 W CB 0.733 30.221 29.460 0.046 0.000 1.254 105 W HN -0.095 nan 8.180 nan 0.000 0.404 106 N N 6.865 125.292 118.700 -0.455 0.000 2.723 106 N HA 0.172 4.912 4.740 -0.000 0.000 0.290 106 N C -1.731 173.453 175.510 -0.543 0.000 1.882 106 N CA -1.187 51.624 53.050 -0.399 0.000 0.851 106 N CB 1.049 39.427 38.487 -0.181 0.000 1.234 106 N HN 0.123 nan 8.380 nan 0.000 0.491 107 P HA -0.190 nan 4.420 nan 0.000 0.216 107 P C 0.894 177.958 177.300 -0.393 0.000 1.150 107 P CA 1.096 63.799 63.100 -0.662 0.000 0.843 107 P CB 0.600 31.927 31.700 -0.622 0.000 0.787 108 V N 0.250 119.968 119.914 -0.326 0.000 2.490 108 V HA -0.103 4.017 4.120 -0.000 0.000 0.238 108 V C 2.903 178.956 176.094 -0.069 0.000 1.056 108 V CA 2.241 64.410 62.300 -0.218 0.000 1.075 108 V CB -1.834 29.838 31.823 -0.252 0.000 0.746 108 V HN 0.181 nan 8.190 nan 0.000 0.479 109 T N 0.678 115.168 114.554 -0.106 0.000 2.802 109 T HA -0.305 4.045 4.350 -0.000 0.000 0.269 109 T C 1.582 176.292 174.700 0.016 0.000 1.062 109 T CA 1.994 64.072 62.100 -0.037 0.000 1.133 109 T CB -0.615 68.210 68.868 -0.072 0.000 0.852 109 T HN 0.801 nan 8.240 nan 0.000 0.485 110 E N 1.526 121.696 120.200 -0.051 0.000 2.268 110 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 110 E C 2.000 178.581 176.600 -0.032 0.000 0.995 110 E CA 0.795 57.165 56.400 -0.051 0.000 0.836 110 E CB -0.306 29.335 29.700 -0.099 0.000 0.763 110 E HN 0.517 nan 8.360 nan 0.000 0.491 111 K N -0.283 120.113 120.400 -0.007 0.000 2.366 111 K HA -0.038 4.282 4.320 -0.000 0.000 0.198 111 K C 0.275 176.758 176.600 -0.193 0.000 1.044 111 K CA 0.679 56.912 56.287 -0.091 0.000 0.973 111 K CB 0.105 32.542 32.500 -0.105 0.000 0.767 111 K HN 0.213 nan 8.250 nan 0.000 0.475 112 Y N 0.433 120.685 120.300 -0.080 0.000 2.708 112 Y HA 0.141 4.691 4.550 -0.000 0.000 0.287 112 Y C 0.088 175.958 175.900 -0.051 0.000 1.145 112 Y CA -0.730 57.333 58.100 -0.062 0.000 1.249 112 Y CB 0.267 38.689 38.460 -0.064 0.000 1.152 112 Y HN -0.294 nan 8.280 nan 0.000 0.532 113 V N 0.595 120.531 119.914 0.037 0.000 2.655 113 V HA 0.256 4.376 4.120 -0.000 0.000 0.300 113 V C 1.293 177.390 176.094 0.006 0.000 1.044 113 V CA 0.976 63.286 62.300 0.018 0.000 1.095 113 V CB 0.531 32.350 31.823 -0.006 0.000 0.952 113 V HN 0.737 nan 8.190 nan 0.000 0.485 114 G N 3.442 112.250 108.800 0.013 0.000 2.155 114 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.257 114 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.257 114 G C -0.018 174.890 174.900 0.013 0.000 0.983 114 G CA 0.674 45.777 45.100 0.006 0.000 0.676 114 G HN 0.835 nan 8.290 nan 0.000 0.528 115 N N -0.965 117.758 118.700 0.039 0.000 3.343 115 N HA 0.783 5.523 4.740 -0.000 0.000 0.330 115 N C 0.039 175.600 175.510 0.086 0.000 1.560 115 N CA 0.381 53.467 53.050 0.061 0.000 0.752 115 N CB 1.255 39.784 38.487 0.070 0.000 1.863 115 N HN 0.496 nan 8.380 nan 0.000 0.636 116 T N -1.652 112.967 114.554 0.108 0.000 2.916 116 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 116 T C -0.585 174.143 174.700 0.048 0.000 1.064 116 T CA -0.773 61.364 62.100 0.063 0.000 1.011 116 T CB 1.174 70.062 68.868 0.032 0.000 1.152 116 T HN 0.360 nan 8.240 nan 0.000 0.510 117 M N 1.995 121.564 119.600 -0.051 0.000 2.446 117 M HA 0.429 4.909 4.480 -0.000 0.000 0.294 117 M C 0.115 176.348 176.300 -0.112 0.000 1.158 117 M CA -0.837 54.368 55.300 -0.157 0.000 0.899 117 M CB 2.895 35.315 32.600 -0.300 0.000 1.687 117 M HN 1.021 nan 8.290 nan 0.000 0.455 118 T N -0.949 113.544 114.554 -0.102 0.000 2.816 118 T HA 0.430 4.779 4.350 -0.000 0.000 0.282 118 T C 1.044 175.681 174.700 -0.105 0.000 0.993 118 T CA -0.763 61.291 62.100 -0.078 0.000 0.994 118 T CB 0.751 69.595 68.868 -0.041 0.000 1.025 118 T HN 0.665 nan 8.240 nan 0.000 0.529 119 L N 0.822 121.978 121.223 -0.112 0.000 2.191 119 L HA 0.002 4.341 4.340 -0.000 0.000 0.212 119 L C 3.116 179.943 176.870 -0.073 0.000 1.103 119 L CA 1.373 56.130 54.840 -0.139 0.000 0.769 119 L CB -0.955 40.975 42.059 -0.216 0.000 0.908 119 L HN 0.946 nan 8.230 nan 0.000 0.438 120 A N 0.184 123.009 122.820 0.009 0.000 1.873 120 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 120 A C 2.168 179.770 177.584 0.030 0.000 1.186 120 A CA 1.440 53.571 52.037 0.156 0.000 0.616 120 A CB -0.324 18.794 19.000 0.197 0.000 0.823 120 A HN 0.443 nan 8.150 nan 0.000 0.442 121 E N -0.037 120.135 120.200 -0.048 0.000 2.072 121 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 121 E C 1.942 178.409 176.600 -0.221 0.000 0.985 121 E CA 1.034 57.357 56.400 -0.129 0.000 0.801 121 E CB -0.306 29.287 29.700 -0.179 0.000 0.750 121 E HN 0.592 nan 8.360 nan 0.000 0.452 122 L N 0.854 121.948 121.223 -0.215 0.000 2.083 122 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 122 L C 2.534 179.244 176.870 -0.267 0.000 1.083 122 L CA 0.843 55.553 54.840 -0.217 0.000 0.752 122 L CB -0.262 41.696 42.059 -0.169 0.000 0.899 122 L HN 0.063 nan 8.230 nan 0.000 0.433 123 S N -0.152 115.334 115.700 -0.357 0.000 2.368 123 S HA -0.157 4.312 4.470 -0.000 0.000 0.225 123 S C 2.192 176.273 174.600 -0.865 0.000 1.030 123 S CA 1.195 59.043 58.200 -0.587 0.000 0.999 123 S CB -0.275 62.465 63.200 -0.768 0.000 0.844 123 S HN 0.500 nan 8.310 nan 0.000 0.459 124 A N 1.575 123.819 122.820 -0.959 0.000 1.902 124 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 124 A C 2.347 179.735 177.584 -0.327 0.000 1.181 124 A CA 1.710 53.243 52.037 -0.840 0.000 0.623 124 A CB -1.072 17.688 19.000 -0.400 0.000 0.818 124 A HN 0.515 nan 8.150 nan 0.000 0.443 125 A N -1.072 121.623 122.820 -0.210 0.000 1.933 125 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 125 A C 2.274 179.847 177.584 -0.019 0.000 1.175 125 A CA 2.229 54.236 52.037 -0.050 0.000 0.628 125 A CB -1.084 17.834 19.000 -0.137 0.000 0.814 125 A HN 0.439 nan 8.150 nan 0.000 0.444 126 T N 0.192 114.674 114.554 -0.120 0.000 2.812 126 T HA 0.015 4.364 4.350 -0.000 0.000 0.264 126 T C 1.780 176.447 174.700 -0.054 0.000 1.042 126 T CA 1.327 63.386 62.100 -0.069 0.000 1.140 126 T CB -0.254 68.553 68.868 -0.103 0.000 0.870 126 T HN 0.358 nan 8.240 nan 0.000 0.445 127 L N 0.390 121.526 121.223 -0.145 0.000 2.162 127 L HA 0.047 4.386 4.340 -0.000 0.000 0.205 127 L C 2.617 179.443 176.870 -0.073 0.000 1.086 127 L CA 1.115 55.894 54.840 -0.101 0.000 0.778 127 L CB -0.368 41.601 42.059 -0.150 0.000 0.928 127 L HN 0.261 nan 8.230 nan 0.000 0.446 128 Q N -1.702 118.036 119.800 -0.104 0.000 2.402 128 Q HA 0.003 4.343 4.340 -0.000 0.000 0.206 128 Q C 0.707 176.449 176.000 -0.430 0.000 0.919 128 Q CA 0.711 56.386 55.803 -0.213 0.000 0.923 128 Q CB 0.517 29.132 28.738 -0.205 0.000 1.048 128 Q HN 0.484 nan 8.270 nan 0.000 0.515 129 Y N -1.318 119.000 120.300 0.030 0.000 2.563 129 Y HA 0.245 4.795 4.550 -0.000 0.000 0.250 129 Y C 0.576 176.607 175.900 0.218 0.000 1.126 129 Y CA -0.297 57.868 58.100 0.109 0.000 1.231 129 Y CB 1.280 39.769 38.460 0.049 0.000 1.288 129 Y HN -0.173 nan 8.280 nan 0.000 0.537 130 S N 1.766 117.600 115.700 0.224 0.000 3.682 130 S HA -0.223 4.246 4.470 -0.000 0.000 0.354 130 S C -0.181 174.624 174.600 0.343 0.000 1.034 130 S CA 0.577 58.908 58.200 0.219 0.000 1.084 130 S CB -1.242 62.058 63.200 0.166 0.000 0.903 130 S HN 0.557 nan 8.310 nan 0.000 0.470 131 D N 0.892 121.418 120.400 0.210 0.000 2.382 131 D HA 0.107 4.747 4.640 -0.000 0.000 0.259 131 D C 1.330 177.693 176.300 0.106 0.000 1.224 131 D CA -0.164 53.894 54.000 0.096 0.000 0.894 131 D CB 0.371 41.151 40.800 -0.034 0.000 1.127 131 D HN 0.391 nan 8.370 nan 0.000 0.487 132 N N 2.180 120.979 118.700 0.165 0.000 2.166 132 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 132 N C 1.533 177.078 175.510 0.058 0.000 1.019 132 N CA 1.068 54.194 53.050 0.127 0.000 0.856 132 N CB -0.128 38.461 38.487 0.170 0.000 0.993 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 T N 0.738 115.307 114.554 0.024 0.000 2.821 133 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 133 T C 1.925 176.616 174.700 -0.016 0.000 1.046 133 T CA 1.130 63.231 62.100 0.001 0.000 1.139 133 T CB -0.217 68.639 68.868 -0.019 0.000 0.871 133 T HN 0.318 nan 8.240 nan 0.000 0.454 134 A N 1.557 124.356 122.820 -0.034 0.000 1.898 134 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 134 A C 2.232 179.794 177.584 -0.036 0.000 1.181 134 A CA 1.846 53.847 52.037 -0.060 0.000 0.620 134 A CB -0.673 18.274 19.000 -0.089 0.000 0.819 134 A HN 0.435 nan 8.150 nan 0.000 0.442 135 M N 0.717 120.312 119.600 -0.008 0.000 2.080 135 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 135 M C 1.330 177.640 176.300 0.017 0.000 1.068 135 M CA 2.157 57.462 55.300 0.009 0.000 1.109 135 M CB -0.837 31.785 32.600 0.036 0.000 1.342 135 M HN 0.373 nan 8.290 nan 0.000 0.405 136 N N 0.141 118.852 118.700 0.019 0.000 2.223 136 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 136 N C 1.513 177.035 175.510 0.019 0.000 1.016 136 N CA 1.011 54.074 53.050 0.023 0.000 0.863 136 N CB -0.304 38.197 38.487 0.023 0.000 0.983 136 N HN 0.358 nan 8.380 nan 0.000 0.429 137 K N 0.835 121.238 120.400 0.006 0.000 2.057 137 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 137 K C 2.084 178.702 176.600 0.030 0.000 1.050 137 K CA 0.450 56.742 56.287 0.007 0.000 0.935 137 K CB -0.523 31.963 32.500 -0.023 0.000 0.715 137 K HN 0.263 nan 8.250 nan 0.000 0.439 138 L N 0.626 121.859 121.223 0.015 0.000 2.046 138 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 138 L C 2.451 179.364 176.870 0.072 0.000 1.077 138 L CA 0.964 55.827 54.840 0.039 0.000 0.747 138 L CB -0.560 41.499 42.059 0.000 0.000 0.896 138 L HN 0.083 nan 8.230 nan 0.000 0.432 139 L N -0.267 120.985 121.223 0.047 0.000 2.046 139 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 139 L C 2.926 179.816 176.870 0.033 0.000 1.077 139 L CA 1.212 56.077 54.840 0.042 0.000 0.747 139 L CB -0.794 41.289 42.059 0.040 0.000 0.896 139 L HN 0.238 nan 8.230 nan 0.000 0.432 140 A N -0.350 122.493 122.820 0.039 0.000 1.902 140 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 140 A C 2.142 179.740 177.584 0.024 0.000 1.181 140 A CA 2.085 54.139 52.037 0.029 0.000 0.623 140 A CB -0.896 18.124 19.000 0.034 0.000 0.818 140 A HN 0.559 nan 8.150 nan 0.000 0.443 141 H N -0.220 118.838 119.070 -0.020 0.000 2.353 141 H HA 0.028 4.583 4.556 -0.000 0.000 0.300 141 H C 1.551 176.857 175.328 -0.037 0.000 1.090 141 H CA 1.890 57.920 56.048 -0.030 0.000 1.327 141 H CB -0.262 29.476 29.762 -0.040 0.000 1.383 141 H HN 0.358 nan 8.280 nan 0.000 0.508 142 L N -0.982 120.152 121.223 -0.148 0.000 2.478 142 L HA 0.121 4.461 4.340 -0.000 0.000 0.223 142 L C 1.804 178.595 176.870 -0.131 0.000 1.140 142 L CA 0.726 55.462 54.840 -0.174 0.000 0.842 142 L CB 0.092 42.125 42.059 -0.044 0.000 0.953 142 L HN 0.712 nan 8.230 nan 0.000 0.452 143 G N -0.807 107.936 108.800 -0.095 0.000 2.176 143 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.232 143 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.232 143 G C 0.494 175.384 174.900 -0.016 0.000 0.986 143 G CA -0.233 44.833 45.100 -0.056 0.000 0.643 143 G HN 0.857 nan 8.290 nan 0.000 0.522 144 G N -1.554 107.247 108.800 0.000 0.000 2.392 144 G HA2 0.406 4.365 3.960 -0.000 0.000 0.677 144 G HA3 0.406 4.365 3.960 -0.000 0.000 0.677 144 G C -1.437 173.489 174.900 0.043 0.000 1.334 144 G CA 0.195 45.308 45.100 0.021 0.000 0.961 144 G HN 0.356 nan 8.290 nan 0.000 0.616 145 P HA -0.013 nan 4.420 nan 0.000 0.216 145 P C 2.071 179.433 177.300 0.102 0.000 1.150 145 P CA 2.124 65.273 63.100 0.082 0.000 0.837 145 P CB -0.019 31.716 31.700 0.058 0.000 0.786 146 G N -0.386 108.458 108.800 0.074 0.000 2.462 146 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 146 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 146 G C 1.540 176.496 174.900 0.093 0.000 1.121 146 G CA 0.577 45.724 45.100 0.078 0.000 0.758 146 G HN 0.267 nan 8.290 nan 0.000 0.559 147 N N 0.165 118.912 118.700 0.080 0.000 2.396 147 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 147 N C 2.246 177.833 175.510 0.127 0.000 1.028 147 N CA 0.742 53.839 53.050 0.078 0.000 0.893 147 N CB 0.156 38.662 38.487 0.031 0.000 0.967 147 N HN 0.223 nan 8.380 nan 0.000 0.440 148 V N 0.922 120.931 119.914 0.158 0.000 2.379 148 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 148 V C 2.201 178.453 176.094 0.265 0.000 1.044 148 V CA 1.504 63.935 62.300 0.219 0.000 1.036 148 V CB -0.827 31.156 31.823 0.266 0.000 0.664 148 V HN 0.265 nan 8.190 nan 0.000 0.453 149 T N 0.727 115.465 114.554 0.307 0.000 2.746 149 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 149 T C 2.087 176.889 174.700 0.170 0.000 1.039 149 T CA 1.634 63.925 62.100 0.318 0.000 1.142 149 T CB -0.417 68.595 68.868 0.239 0.000 0.866 149 T HN 0.556 nan 8.240 nan 0.000 0.444 150 A N 1.187 124.093 122.820 0.143 0.000 1.902 150 A HA -0.048 4.271 4.320 -0.000 0.000 0.217 150 A C 2.005 179.654 177.584 0.107 0.000 1.181 150 A CA 1.405 53.505 52.037 0.105 0.000 0.623 150 A CB -0.954 18.105 19.000 0.098 0.000 0.818 150 A HN 0.488 nan 8.150 nan 0.000 0.443 151 F N 1.143 121.087 119.950 -0.011 0.000 2.134 151 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 151 F C 2.446 178.198 175.800 -0.081 0.000 1.097 151 F CA 0.941 58.916 58.000 -0.043 0.000 1.264 151 F CB -0.601 38.366 39.000 -0.055 0.000 1.001 151 F HN 0.246 nan 8.300 nan 0.000 0.479 152 A N 1.110 123.771 122.820 -0.265 0.000 1.877 152 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 152 A C 2.348 179.779 177.584 -0.255 0.000 1.186 152 A CA 1.556 53.352 52.037 -0.402 0.000 0.620 152 A CB -0.638 18.160 19.000 -0.337 0.000 0.822 152 A HN 0.340 nan 8.150 nan 0.000 0.443 153 R N 0.481 120.916 120.500 -0.109 0.000 2.096 153 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 153 R C 2.527 178.762 176.300 -0.108 0.000 1.127 153 R CA 1.626 57.686 56.100 -0.067 0.000 0.968 153 R CB -1.187 29.109 30.300 -0.006 0.000 0.861 153 R HN 0.750 nan 8.270 nan 0.000 0.440 154 S N 1.231 116.844 115.700 -0.146 0.000 2.442 154 S HA -0.095 4.375 4.470 -0.000 0.000 0.236 154 S C 1.883 176.367 174.600 -0.194 0.000 1.007 154 S CA 1.096 59.217 58.200 -0.132 0.000 0.965 154 S CB -0.487 62.669 63.200 -0.073 0.000 0.773 154 S HN 0.542 nan 8.310 nan 0.000 0.504 155 I N -2.818 117.559 120.570 -0.323 0.000 3.904 155 I HA 0.601 4.771 4.170 -0.000 0.000 0.333 155 I C 1.213 177.225 176.117 -0.175 0.000 1.361 155 I CA 0.086 61.219 61.300 -0.279 0.000 1.116 155 I CB -0.312 37.435 38.000 -0.422 0.000 1.028 155 I HN 0.335 nan 8.210 nan 0.000 0.398 156 G N 1.458 110.176 108.800 -0.136 0.000 2.132 156 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.234 156 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.234 156 G C -0.259 174.601 174.900 -0.067 0.000 0.989 156 G CA 0.245 45.295 45.100 -0.082 0.000 0.676 156 G HN 0.575 nan 8.290 nan 0.000 0.522 157 D N 1.199 121.547 120.400 -0.087 0.000 2.396 157 D HA 0.489 5.129 4.640 -0.000 0.000 0.225 157 D C 1.647 177.957 176.300 0.015 0.000 1.121 157 D CA 0.417 54.396 54.000 -0.035 0.000 0.853 157 D CB 0.677 41.438 40.800 -0.065 0.000 1.043 157 D HN 0.244 nan 8.370 nan 0.000 0.500 158 T N -0.344 114.229 114.554 0.033 0.000 3.122 158 T HA 0.080 4.429 4.350 -0.000 0.000 0.250 158 T C 1.240 175.983 174.700 0.072 0.000 1.067 158 T CA 0.014 62.142 62.100 0.047 0.000 0.966 158 T CB 0.321 69.205 68.868 0.026 0.000 1.002 158 T HN 0.185 nan 8.240 nan 0.000 0.542 159 T N 0.907 115.523 114.554 0.102 0.000 3.045 159 T HA 0.292 4.642 4.350 -0.000 0.000 0.239 159 T C 0.209 174.996 174.700 0.146 0.000 1.008 159 T CA -0.473 61.691 62.100 0.106 0.000 1.143 159 T CB -0.277 68.654 68.868 0.106 0.000 0.894 159 T HN 0.449 nan 8.240 nan 0.000 0.451 160 F N 4.981 124.954 119.950 0.038 0.000 2.629 160 F HA 0.238 4.764 4.527 -0.000 0.000 0.369 160 F C 0.548 176.372 175.800 0.040 0.000 1.125 160 F CA -0.452 57.578 58.000 0.049 0.000 1.330 160 F CB 0.338 39.367 39.000 0.049 0.000 1.071 160 F HN 0.092 nan 8.300 nan 0.000 0.595 161 R N 5.723 125.951 120.500 -0.455 0.000 2.536 161 R HA 0.634 4.974 4.340 -0.000 0.000 0.269 161 R C -2.537 173.487 176.300 -0.460 0.000 1.113 161 R CA -1.166 54.799 56.100 -0.226 0.000 0.948 161 R CB 1.072 31.322 30.300 -0.083 0.000 1.237 161 R HN 0.634 nan 8.270 nan 0.000 0.441 162 L N 2.350 123.470 121.223 -0.170 0.000 2.333 162 L HA 0.480 4.820 4.340 -0.000 0.000 0.280 162 L C -0.820 176.042 176.870 -0.015 0.000 1.004 162 L CA 0.136 54.913 54.840 -0.104 0.000 0.820 162 L CB 2.011 44.127 42.059 0.095 0.000 1.247 162 L HN 0.863 nan 8.230 nan 0.000 0.416 163 D N 2.225 122.605 120.400 -0.033 0.000 2.469 163 D HA 0.246 4.886 4.640 -0.000 0.000 0.240 163 D C 0.117 176.418 176.300 0.002 0.000 1.087 163 D CA 0.159 54.152 54.000 -0.011 0.000 0.876 163 D CB 0.571 41.355 40.800 -0.026 0.000 1.160 163 D HN 0.379 nan 8.370 nan 0.000 0.497 164 R N 0.203 120.703 120.500 0.000 0.000 2.950 164 R HA 0.553 4.893 4.340 -0.000 0.000 0.253 164 R C -0.436 175.876 176.300 0.021 0.000 1.168 164 R CA -0.922 55.184 56.100 0.010 0.000 1.014 164 R CB 1.602 31.905 30.300 0.006 0.000 1.228 164 R HN -0.076 nan 8.270 nan 0.000 0.487 165 K N 0.122 120.537 120.400 0.024 0.000 2.450 165 K HA 0.386 4.706 4.320 -0.000 0.000 0.248 165 K C -0.606 176.015 176.600 0.034 0.000 1.056 165 K CA -0.931 55.375 56.287 0.031 0.000 0.974 165 K CB 0.644 33.162 32.500 0.030 0.000 1.334 165 K HN 0.163 nan 8.250 nan 0.000 0.516 166 E N 1.379 121.603 120.200 0.041 0.000 2.331 166 E HA 0.103 4.453 4.350 -0.000 0.000 0.272 166 E C -1.812 174.818 176.600 0.049 0.000 1.036 166 E CA -2.041 54.389 56.400 0.050 0.000 0.864 166 E CB 1.169 30.906 29.700 0.062 0.000 1.035 166 E HN 0.471 nan 8.360 nan 0.000 0.408 167 P HA 0.131 nan 4.420 nan 0.000 0.267 167 P C 0.320 177.648 177.300 0.048 0.000 1.289 167 P CA 0.159 63.295 63.100 0.060 0.000 0.866 167 P CB 0.680 32.424 31.700 0.074 0.000 1.309 168 E N 1.089 121.312 120.200 0.039 0.000 2.219 168 E HA -0.165 4.184 4.350 -0.000 0.000 0.198 168 E C 1.715 178.330 176.600 0.025 0.000 0.998 168 E CA 1.135 57.554 56.400 0.031 0.000 0.818 168 E CB -1.137 28.578 29.700 0.025 0.000 0.741 168 E HN 0.321 nan 8.360 nan 0.000 0.477 169 L N -1.444 119.792 121.223 0.021 0.000 2.622 169 L HA 0.053 4.393 4.340 -0.000 0.000 0.233 169 L C 0.544 177.417 176.870 0.005 0.000 1.156 169 L CA 1.354 56.198 54.840 0.006 0.000 0.866 169 L CB -0.549 41.512 42.059 0.003 0.000 0.980 169 L HN -0.063 nan 8.230 nan 0.000 0.448 170 N N -0.541 118.174 118.700 0.025 0.000 2.270 170 N HA -0.019 4.721 4.740 -0.000 0.000 0.198 170 N C 1.439 176.989 175.510 0.066 0.000 1.117 170 N CA 0.594 53.666 53.050 0.036 0.000 0.845 170 N CB 0.096 38.611 38.487 0.047 0.000 0.980 170 N HN 0.566 nan 8.380 nan 0.000 0.486 171 T N -1.400 113.191 114.554 0.062 0.000 2.759 171 T HA -0.129 4.220 4.350 -0.000 0.000 0.269 171 T C 1.483 176.275 174.700 0.153 0.000 1.042 171 T CA 0.812 62.975 62.100 0.104 0.000 1.140 171 T CB -0.451 68.463 68.868 0.078 0.000 0.864 171 T HN 0.209 nan 8.240 nan 0.000 0.455 172 A N 0.878 123.732 122.820 0.057 0.000 2.704 172 A HA -0.133 4.187 4.320 -0.000 0.000 0.299 172 A C 0.366 177.856 177.584 -0.158 0.000 1.507 172 A CA 0.650 52.684 52.037 -0.005 0.000 0.776 172 A CB -2.702 16.338 19.000 0.067 0.000 1.027 172 A HN 0.763 nan 8.150 nan 0.000 0.475 173 I N 0.354 120.820 120.570 -0.174 0.000 2.618 173 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 173 I C -1.712 174.139 176.117 -0.442 0.000 1.146 173 I CA -1.639 59.432 61.300 -0.380 0.000 1.425 173 I CB 0.472 38.393 38.000 -0.132 0.000 1.383 173 I HN 0.146 nan 8.210 nan 0.000 0.562 174 P HA 0.087 nan 4.420 nan 0.000 0.267 174 P C 0.748 177.897 177.300 -0.251 0.000 1.205 174 P CA 0.517 63.375 63.100 -0.403 0.000 0.765 174 P CB 0.756 32.219 31.700 -0.396 0.000 0.828 175 G N 1.872 110.546 108.800 -0.209 0.000 2.199 175 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 175 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 175 G C 0.118 174.941 174.900 -0.128 0.000 0.982 175 G CA -0.041 44.969 45.100 -0.151 0.000 0.632 175 G HN 0.629 nan 8.290 nan 0.000 0.529 176 D N 0.591 120.906 120.400 -0.141 0.000 2.264 176 D HA 0.460 5.100 4.640 -0.000 0.000 0.250 176 D C 1.252 177.488 176.300 -0.107 0.000 1.113 176 D CA -0.356 53.579 54.000 -0.108 0.000 0.871 176 D CB 0.753 41.492 40.800 -0.103 0.000 1.167 176 D HN 0.410 nan 8.370 nan 0.000 0.447 177 E N 2.072 122.221 120.200 -0.085 0.000 2.447 177 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 177 E C 0.254 176.805 176.600 -0.082 0.000 1.028 177 E CA -0.060 56.291 56.400 -0.081 0.000 0.876 177 E CB 0.481 30.143 29.700 -0.064 0.000 0.885 177 E HN 0.276 nan 8.360 nan 0.000 0.500 178 R N 2.182 122.637 120.500 -0.075 0.000 2.585 178 R HA -0.047 4.293 4.340 -0.000 0.000 0.275 178 R C -0.277 175.964 176.300 -0.099 0.000 1.018 178 R CA 0.410 56.466 56.100 -0.075 0.000 1.072 178 R CB 0.108 30.376 30.300 -0.054 0.000 0.953 178 R HN 0.094 nan 8.270 nan 0.000 0.419 179 D N 0.742 121.065 120.400 -0.129 0.000 2.697 179 D HA -0.161 4.479 4.640 -0.000 0.000 0.238 179 D C -0.160 176.023 176.300 -0.196 0.000 1.152 179 D CA 1.725 55.619 54.000 -0.177 0.000 0.666 179 D CB -0.916 39.816 40.800 -0.113 0.000 1.037 179 D HN 0.756 nan 8.370 nan 0.000 0.423 180 T N -3.828 110.601 114.554 -0.208 0.000 2.864 180 T HA 0.796 5.145 4.350 -0.000 0.000 0.289 180 T C -0.076 174.550 174.700 -0.123 0.000 1.082 180 T CA -0.364 61.650 62.100 -0.142 0.000 1.009 180 T CB 3.696 72.513 68.868 -0.086 0.000 1.234 180 T HN 0.093 nan 8.240 nan 0.000 0.526 181 T N -0.304 114.267 114.554 0.030 0.000 2.677 181 T HA 0.609 4.959 4.350 -0.000 0.000 0.305 181 T C -1.445 173.410 174.700 0.258 0.000 1.569 181 T CA -0.168 62.009 62.100 0.128 0.000 0.984 181 T CB 1.036 70.020 68.868 0.194 0.000 1.629 181 T HN 1.373 nan 8.240 nan 0.000 0.494 182 S N 1.280 117.125 115.700 0.242 0.000 2.608 182 S HA 0.607 5.077 4.470 -0.000 0.000 0.291 182 S C -2.139 172.585 174.600 0.205 0.000 1.146 182 S CA -1.191 57.170 58.200 0.268 0.000 1.043 182 S CB 1.487 64.790 63.200 0.170 0.000 1.037 182 S HN 0.484 nan 8.310 nan 0.000 0.520 183 P HA -0.129 nan 4.420 nan 0.000 0.215 183 P C 1.620 178.877 177.300 -0.072 0.000 1.157 183 P CA 0.621 63.647 63.100 -0.125 0.000 0.874 183 P CB 0.005 31.608 31.700 -0.161 0.000 0.790 184 L N -0.455 120.767 121.223 -0.001 0.000 2.046 184 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 184 L C 2.199 179.074 176.870 0.008 0.000 1.077 184 L CA 2.070 56.908 54.840 -0.004 0.000 0.747 184 L CB -1.542 40.525 42.059 0.014 0.000 0.896 184 L HN -0.123 nan 8.230 nan 0.000 0.432 185 A N -1.108 121.740 122.820 0.046 0.000 1.969 185 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 185 A C 2.271 179.893 177.584 0.063 0.000 1.169 185 A CA 2.015 54.088 52.037 0.060 0.000 0.635 185 A CB -0.604 18.456 19.000 0.100 0.000 0.810 185 A HN 0.522 nan 8.150 nan 0.000 0.445 186 M N -0.277 119.366 119.600 0.071 0.000 2.288 186 M HA 0.175 4.655 4.480 -0.000 0.000 0.266 186 M C 2.082 178.378 176.300 -0.006 0.000 1.072 186 M CA 1.259 56.602 55.300 0.071 0.000 1.132 186 M CB -0.513 32.145 32.600 0.097 0.000 1.386 186 M HN 0.356 nan 8.290 nan 0.000 0.432 187 A N 0.028 122.819 122.820 -0.048 0.000 1.873 187 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 187 A C 2.175 179.730 177.584 -0.048 0.000 1.186 187 A CA 1.826 53.822 52.037 -0.068 0.000 0.616 187 A CB -0.582 18.368 19.000 -0.082 0.000 0.823 187 A HN 0.533 nan 8.150 nan 0.000 0.442 188 K N -0.196 120.184 120.400 -0.033 0.000 2.026 188 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 188 K C 2.403 178.982 176.600 -0.034 0.000 1.048 188 K CA 1.586 57.854 56.287 -0.033 0.000 0.929 188 K CB -0.247 32.240 32.500 -0.023 0.000 0.713 188 K HN 0.403 nan 8.250 nan 0.000 0.439 189 S N 1.306 116.990 115.700 -0.028 0.000 2.368 189 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 189 S C 1.810 176.394 174.600 -0.026 0.000 1.030 189 S CA 0.872 59.046 58.200 -0.043 0.000 0.999 189 S CB -0.202 62.967 63.200 -0.052 0.000 0.844 189 S HN 0.171 nan 8.310 nan 0.000 0.459 190 L N 2.165 123.381 121.223 -0.012 0.000 2.046 190 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 190 L C 2.304 179.166 176.870 -0.014 0.000 1.077 190 L CA 1.723 56.562 54.840 -0.001 0.000 0.747 190 L CB -0.530 41.523 42.059 -0.011 0.000 0.896 190 L HN 0.164 nan 8.230 nan 0.000 0.432 191 R N -0.414 120.064 120.500 -0.038 0.000 2.073 191 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 191 R C 2.317 178.603 176.300 -0.024 0.000 1.134 191 R CA 1.748 57.821 56.100 -0.046 0.000 0.952 191 R CB -0.157 30.107 30.300 -0.060 0.000 0.850 191 R HN 0.343 nan 8.270 nan 0.000 0.433 192 K N 0.274 120.659 120.400 -0.025 0.000 2.063 192 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 192 K C 2.133 178.734 176.600 0.002 0.000 1.048 192 K CA 1.685 57.959 56.287 -0.021 0.000 0.928 192 K CB -0.157 32.317 32.500 -0.044 0.000 0.713 192 K HN 0.238 nan 8.250 nan 0.000 0.442 193 L N 0.276 121.509 121.223 0.016 0.000 2.109 193 L HA -0.123 4.216 4.340 -0.000 0.000 0.207 193 L C 2.621 179.530 176.870 0.065 0.000 1.086 193 L CA 1.472 56.346 54.840 0.057 0.000 0.760 193 L CB -0.604 41.506 42.059 0.084 0.000 0.910 193 L HN 0.376 nan 8.230 nan 0.000 0.437 194 T N -3.649 110.940 114.554 0.058 0.000 3.039 194 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 194 T C 1.591 176.344 174.700 0.088 0.000 1.052 194 T CA 0.297 62.448 62.100 0.085 0.000 1.125 194 T CB 0.082 69.012 68.868 0.103 0.000 0.908 194 T HN 0.181 nan 8.240 nan 0.000 0.473 195 L N -0.022 121.230 121.223 0.049 0.000 2.717 195 L HA 0.477 4.817 4.340 -0.000 0.000 0.239 195 L C 1.952 178.837 176.870 0.025 0.000 1.086 195 L CA -0.024 54.843 54.840 0.045 0.000 0.897 195 L CB -0.147 41.918 42.059 0.009 0.000 1.214 195 L HN 0.382 nan 8.230 nan 0.000 0.508 196 G N -0.444 108.364 108.800 0.013 0.000 2.624 196 G HA2 0.043 4.003 3.960 -0.000 0.000 0.217 196 G HA3 0.043 4.003 3.960 -0.000 0.000 0.217 196 G C -0.013 174.895 174.900 0.012 0.000 1.506 196 G CA -0.037 45.066 45.100 0.005 0.000 1.072 196 G HN 0.039 nan 8.290 nan 0.000 0.568 197 D N -0.271 120.133 120.400 0.007 0.000 2.469 197 D HA 0.211 4.851 4.640 -0.000 0.000 0.215 197 D C 2.083 178.395 176.300 0.019 0.000 1.154 197 D CA 0.377 54.384 54.000 0.012 0.000 0.832 197 D CB 0.782 41.585 40.800 0.006 0.000 1.008 197 D HN 0.291 nan 8.370 nan 0.000 0.506 198 A N 0.419 123.249 122.820 0.016 0.000 2.076 198 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 198 A C 1.051 178.690 177.584 0.092 0.000 1.160 198 A CA 0.928 52.980 52.037 0.025 0.000 0.653 198 A CB 0.001 18.996 19.000 -0.009 0.000 0.801 198 A HN 0.195 nan 8.150 nan 0.000 0.455 199 L N -2.200 119.071 121.223 0.080 0.000 2.371 199 L HA 0.661 5.001 4.340 -0.000 0.000 0.262 199 L C 0.297 177.196 176.870 0.048 0.000 1.006 199 L CA -0.939 53.951 54.840 0.084 0.000 0.818 199 L CB 1.983 44.093 42.059 0.085 0.000 1.354 199 L HN 0.134 nan 8.230 nan 0.000 0.415 200 A N 0.686 123.528 122.820 0.038 0.000 2.296 200 A HA 0.534 4.854 4.320 -0.000 0.000 0.264 200 A C 1.220 178.808 177.584 0.006 0.000 1.097 200 A CA 0.370 52.419 52.037 0.020 0.000 0.811 200 A CB 0.334 19.345 19.000 0.018 0.000 1.072 200 A HN 0.947 nan 8.150 nan 0.000 0.495 201 G N 0.300 109.100 108.800 -0.001 0.000 2.631 201 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 201 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 201 G C -0.641 174.241 174.900 -0.030 0.000 1.214 201 G CA 1.771 46.864 45.100 -0.012 0.000 0.785 201 G HN 0.596 nan 8.290 nan 0.000 0.596 202 P HA -0.090 nan 4.420 nan 0.000 0.215 202 P C 1.894 179.142 177.300 -0.086 0.000 1.157 202 P CA 1.529 64.593 63.100 -0.061 0.000 0.868 202 P CB -0.034 31.637 31.700 -0.048 0.000 0.788 203 Q N -1.040 118.724 119.800 -0.059 0.000 2.079 203 Q HA -0.113 4.226 4.340 -0.000 0.000 0.200 203 Q C 2.309 178.270 176.000 -0.065 0.000 0.974 203 Q CA 1.412 57.175 55.803 -0.067 0.000 0.840 203 Q CB -0.739 27.990 28.738 -0.015 0.000 0.898 203 Q HN 0.138 nan 8.270 nan 0.000 0.430 204 R N -0.074 120.409 120.500 -0.028 0.000 2.091 204 R HA -0.122 4.217 4.340 -0.000 0.000 0.238 204 R C 1.993 178.271 176.300 -0.036 0.000 1.136 204 R CA 1.411 57.507 56.100 -0.006 0.000 0.959 204 R CB -0.317 29.991 30.300 0.013 0.000 0.856 204 R HN 0.292 nan 8.270 nan 0.000 0.437 205 A N 0.171 122.948 122.820 -0.071 0.000 1.969 205 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 205 A C 2.030 179.505 177.584 -0.182 0.000 1.169 205 A CA 1.477 53.453 52.037 -0.101 0.000 0.635 205 A CB -0.446 18.493 19.000 -0.102 0.000 0.810 205 A HN 0.422 nan 8.150 nan 0.000 0.445 206 Q N -0.640 118.996 119.800 -0.273 0.000 2.083 206 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 206 Q C 1.835 177.499 176.000 -0.560 0.000 0.969 206 Q CA 1.527 56.998 55.803 -0.553 0.000 0.838 206 Q CB -0.484 27.829 28.738 -0.708 0.000 0.900 206 Q HN 0.484 nan 8.270 nan 0.000 0.436 207 L N -0.542 120.543 121.223 -0.230 0.000 2.017 207 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 207 L C 2.096 179.023 176.870 0.096 0.000 1.073 207 L CA 1.544 56.414 54.840 0.050 0.000 0.745 207 L CB -0.842 41.282 42.059 0.109 0.000 0.894 207 L HN 0.147 nan 8.230 nan 0.000 0.432 208 V N 0.002 119.941 119.914 0.042 0.000 2.287 208 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 208 V C 2.372 178.497 176.094 0.052 0.000 1.053 208 V CA 2.110 64.464 62.300 0.090 0.000 1.027 208 V CB -0.769 31.095 31.823 0.067 0.000 0.646 208 V HN 0.591 nan 8.190 nan 0.000 0.447 209 D N -1.193 119.178 120.400 -0.049 0.000 2.104 209 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 209 D C 1.976 178.330 176.300 0.091 0.000 0.994 209 D CA 1.562 55.532 54.000 -0.050 0.000 0.830 209 D CB -0.139 40.562 40.800 -0.164 0.000 0.959 209 D HN 0.463 nan 8.370 nan 0.000 0.452 210 W N 0.717 122.028 121.300 0.019 0.000 2.335 210 W HA -0.064 4.596 4.660 -0.000 0.000 0.311 210 W C 2.313 178.846 176.519 0.023 0.000 1.213 210 W CA 0.505 57.862 57.345 0.020 0.000 1.274 210 W CB -1.151 28.323 29.460 0.022 0.000 1.148 210 W HN 0.154 nan 8.180 nan 0.000 0.498 211 L N 0.105 121.494 121.223 0.276 0.000 2.046 211 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 211 L C 2.335 179.291 176.870 0.145 0.000 1.077 211 L CA 1.446 56.397 54.840 0.185 0.000 0.747 211 L CB -0.943 41.226 42.059 0.183 0.000 0.896 211 L HN -0.084 nan 8.230 nan 0.000 0.432 212 K N -0.015 120.468 120.400 0.139 0.000 2.280 212 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 212 K C 1.744 178.390 176.600 0.077 0.000 1.047 212 K CA 1.071 57.419 56.287 0.100 0.000 0.942 212 K CB -0.243 32.285 32.500 0.047 0.000 0.739 212 K HN 0.383 nan 8.250 nan 0.000 0.457 213 G N 0.926 109.782 108.800 0.093 0.000 3.233 213 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.227 213 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.227 213 G C 0.036 174.936 174.900 0.001 0.000 1.175 213 G CA -0.434 44.705 45.100 0.065 0.000 0.781 213 G HN 0.163 nan 8.290 nan 0.000 0.542 214 N N 0.976 119.677 118.700 0.001 0.000 2.412 214 N HA 0.062 4.802 4.740 -0.000 0.000 0.258 214 N C 1.626 177.071 175.510 -0.109 0.000 1.236 214 N CA 0.942 53.952 53.050 -0.066 0.000 0.882 214 N CB 1.090 39.566 38.487 -0.018 0.000 1.066 214 N HN 0.034 nan 8.380 nan 0.000 0.465 215 T N -1.755 112.662 114.554 -0.227 0.000 3.040 215 T HA 0.000 4.350 4.350 -0.000 0.000 0.250 215 T C 1.229 175.866 174.700 -0.104 0.000 1.058 215 T CA 0.691 62.674 62.100 -0.195 0.000 0.988 215 T CB -0.440 68.209 68.868 -0.365 0.000 0.993 215 T HN 0.558 nan 8.240 nan 0.000 0.519 216 T N -2.037 112.461 114.554 -0.093 0.000 3.105 216 T HA 0.393 4.742 4.350 -0.000 0.000 0.253 216 T C 1.730 176.405 174.700 -0.042 0.000 1.047 216 T CA 0.241 62.312 62.100 -0.049 0.000 0.944 216 T CB 0.033 68.872 68.868 -0.048 0.000 1.016 216 T HN 0.346 nan 8.240 nan 0.000 0.544 217 G N 0.401 109.183 108.800 -0.031 0.000 3.088 217 G HA2 0.385 4.345 3.960 -0.000 0.000 0.217 217 G HA3 0.385 4.345 3.960 -0.000 0.000 0.217 217 G C 1.357 176.251 174.900 -0.010 0.000 1.159 217 G CA 0.096 45.184 45.100 -0.019 0.000 0.760 217 G HN 0.519 nan 8.290 nan 0.000 0.550 218 G N 0.809 109.605 108.800 -0.007 0.000 2.507 218 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.221 218 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.221 218 G C 1.419 176.316 174.900 -0.004 0.000 1.119 218 G CA 0.700 45.800 45.100 0.000 0.000 0.751 218 G HN 0.548 nan 8.290 nan 0.000 0.574 219 Q N -0.363 119.433 119.800 -0.007 0.000 2.179 219 Q HA 0.312 4.652 4.340 -0.000 0.000 0.213 219 Q C 0.978 176.968 176.000 -0.017 0.000 0.833 219 Q CA -0.331 55.467 55.803 -0.008 0.000 0.990 219 Q CB 0.980 29.720 28.738 0.002 0.000 1.132 219 Q HN 0.383 nan 8.270 nan 0.000 0.493 220 S N -0.232 115.456 115.700 -0.020 0.000 4.213 220 S HA 0.254 4.723 4.470 -0.000 0.000 0.198 220 S C 1.455 176.038 174.600 -0.028 0.000 0.970 220 S CA -0.521 57.664 58.200 -0.025 0.000 1.707 220 S CB -0.098 63.088 63.200 -0.023 0.000 0.685 220 S HN 0.146 nan 8.310 nan 0.000 0.736 221 I N 1.805 122.362 120.570 -0.022 0.000 2.194 221 I HA -0.246 3.924 4.170 -0.000 0.000 0.246 221 I C 2.602 178.712 176.117 -0.012 0.000 1.093 221 I CA 1.438 62.726 61.300 -0.019 0.000 1.355 221 I CB -0.433 37.561 38.000 -0.010 0.000 1.046 221 I HN 0.341 nan 8.210 nan 0.000 0.413 222 R N 0.755 121.255 120.500 -0.000 0.000 2.105 222 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 222 R C 2.357 178.641 176.300 -0.027 0.000 1.135 222 R CA 1.454 57.556 56.100 0.005 0.000 0.967 222 R CB -0.465 29.845 30.300 0.017 0.000 0.861 222 R HN 0.382 nan 8.270 nan 0.000 0.442 223 A N 0.329 123.130 122.820 -0.032 0.000 2.121 223 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 223 A C 1.885 179.427 177.584 -0.070 0.000 1.154 223 A CA 1.439 53.449 52.037 -0.045 0.000 0.679 223 A CB -0.298 18.681 19.000 -0.036 0.000 0.795 223 A HN 0.446 nan 8.150 nan 0.000 0.458 224 G N -0.990 107.764 108.800 -0.078 0.000 3.393 224 G HA2 0.472 4.432 3.960 -0.000 0.000 0.255 224 G HA3 0.472 4.432 3.960 -0.000 0.000 0.255 224 G C 0.118 174.923 174.900 -0.159 0.000 1.097 224 G CA -0.224 44.815 45.100 -0.102 0.000 0.780 224 G HN 0.324 nan 8.290 nan 0.000 0.540 225 L N -0.077 121.029 121.223 -0.194 0.000 2.341 225 L HA 0.468 4.807 4.340 -0.000 0.000 0.267 225 L C -2.410 174.157 176.870 -0.506 0.000 1.009 225 L CA -2.408 52.199 54.840 -0.388 0.000 0.819 225 L CB 2.054 43.995 42.059 -0.196 0.000 1.323 225 L HN -0.222 nan 8.230 nan 0.000 0.425 226 P HA -0.003 nan 4.420 nan 0.000 0.265 226 P C 0.206 177.258 177.300 -0.413 0.000 1.187 226 P CA 0.090 62.772 63.100 -0.697 0.000 0.766 226 P CB 0.877 31.907 31.700 -1.117 0.000 0.820 227 A N 3.580 126.329 122.820 -0.118 0.000 1.978 227 A HA -0.221 4.098 4.320 -0.000 0.000 0.220 227 A C 1.659 179.298 177.584 0.092 0.000 1.170 227 A CA 1.628 53.665 52.037 0.000 0.000 0.636 227 A CB -1.259 17.765 19.000 0.039 0.000 0.810 227 A HN 0.779 nan 8.150 nan 0.000 0.448 228 H N -3.738 115.367 119.070 0.057 0.000 2.539 228 H HA 0.004 4.559 4.556 -0.000 0.000 0.267 228 H C -0.314 175.198 175.328 0.306 0.000 0.982 228 H CA -0.287 55.852 56.048 0.152 0.000 1.146 228 H CB -0.558 29.287 29.762 0.139 0.000 1.382 228 H HN 0.488 nan 8.280 nan 0.000 0.577 229 W N 1.915 123.021 121.300 -0.324 0.000 2.170 229 W HA 0.293 4.953 4.660 -0.000 0.000 0.336 229 W C -0.012 176.498 176.519 -0.014 0.000 1.283 229 W CA -0.809 56.422 57.345 -0.189 0.000 1.224 229 W CB 0.592 29.952 29.460 -0.167 0.000 1.132 229 W HN -0.214 nan 8.180 nan 0.000 0.571 230 V N 4.259 124.322 119.914 0.248 0.000 2.465 230 V HA 0.484 4.604 4.120 -0.000 0.000 0.279 230 V C -0.044 176.262 176.094 0.355 0.000 1.045 230 V CA -0.838 61.595 62.300 0.221 0.000 0.938 230 V CB 1.013 32.895 31.823 0.097 0.000 0.986 230 V HN 0.249 nan 8.190 nan 0.000 0.467 231 V N 3.010 123.091 119.914 0.278 0.000 2.841 231 V HA 0.833 4.953 4.120 -0.000 0.000 0.310 231 V C 0.285 176.531 176.094 0.253 0.000 1.090 231 V CA -0.457 62.017 62.300 0.290 0.000 0.930 231 V CB 2.213 34.145 31.823 0.183 0.000 1.014 231 V HN 0.969 nan 8.190 nan 0.000 0.425 232 G N 2.509 111.484 108.800 0.292 0.000 2.530 232 G HA2 0.772 4.732 3.960 -0.000 0.000 0.316 232 G HA3 0.772 4.732 3.960 -0.000 0.000 0.316 232 G C -1.471 173.514 174.900 0.141 0.000 1.298 232 G CA -0.252 44.983 45.100 0.225 0.000 0.948 232 G HN 0.806 nan 8.290 nan 0.000 0.486 233 D N 0.291 120.752 120.400 0.101 0.000 2.665 233 D HA 0.560 5.199 4.640 -0.000 0.000 0.287 233 D C -1.461 174.873 176.300 0.056 0.000 1.266 233 D CA -0.864 53.176 54.000 0.066 0.000 0.830 233 D CB 2.410 43.237 40.800 0.045 0.000 1.356 233 D HN 0.302 nan 8.370 nan 0.000 0.437 234 K N 0.611 121.039 120.400 0.047 0.000 2.601 234 K HA 0.409 4.728 4.320 -0.000 0.000 0.249 234 K C -0.809 175.811 176.600 0.034 0.000 0.966 234 K CA -0.289 56.022 56.287 0.041 0.000 0.827 234 K CB 1.436 33.974 32.500 0.064 0.000 1.178 234 K HN 0.611 nan 8.250 nan 0.000 0.437 235 T N -0.186 114.369 114.554 0.001 0.000 2.862 235 T HA 0.862 5.212 4.350 -0.000 0.000 0.276 235 T C 0.334 175.003 174.700 -0.052 0.000 0.974 235 T CA -0.645 61.439 62.100 -0.026 0.000 0.966 235 T CB 1.554 70.380 68.868 -0.071 0.000 1.072 235 T HN 0.582 nan 8.240 nan 0.000 0.538 236 G N -1.232 107.505 108.800 -0.105 0.000 2.759 236 G HA2 0.676 4.636 3.960 -0.000 0.000 0.297 236 G HA3 0.676 4.636 3.960 -0.000 0.000 0.297 236 G C -1.596 173.113 174.900 -0.319 0.000 1.434 236 G CA -0.634 44.369 45.100 -0.161 0.000 0.980 236 G HN 1.111 nan 8.290 nan 0.000 0.531 237 A N 0.241 122.778 122.820 -0.473 0.000 2.547 237 A HA 0.735 5.055 4.320 -0.000 0.000 0.279 237 A C -0.057 177.222 177.584 -0.508 0.000 1.088 237 A CA -0.141 51.330 52.037 -0.943 0.000 0.796 237 A CB 0.136 18.045 19.000 -1.819 0.000 1.308 237 A HN 2.153 nan 8.150 nan 0.000 0.415 241 Y N 0.684 121.004 120.300 0.033 0.000 3.825 241 Y HA -0.115 4.435 4.550 -0.000 0.000 0.221 241 Y C 1.328 177.245 175.900 0.029 0.000 1.195 241 Y CA 1.310 59.411 58.100 0.001 0.000 1.699 241 Y CB -1.686 36.761 38.460 -0.022 0.000 1.531 241 Y HN 0.846 nan 8.280 nan 0.000 0.640 242 G N 0.166 109.054 108.800 0.146 0.000 2.361 242 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.294 242 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.294 242 G C 0.253 175.395 174.900 0.404 0.000 1.004 242 G CA 0.633 45.883 45.100 0.249 0.000 0.870 242 G HN 0.574 nan 8.290 nan 0.000 0.510 243 T N 1.316 116.076 114.554 0.343 0.000 2.817 243 T HA 0.457 4.807 4.350 -0.000 0.000 0.295 243 T C 0.510 175.315 174.700 0.174 0.000 0.958 243 T CA 0.873 63.096 62.100 0.204 0.000 1.157 243 T CB 0.940 69.879 68.868 0.119 0.000 0.898 243 T HN 0.305 nan 8.240 nan 0.000 0.536 244 T N 5.599 120.279 114.554 0.210 0.000 2.864 244 T HA 0.457 4.807 4.350 -0.000 0.000 0.299 244 T C -0.280 174.498 174.700 0.131 0.000 1.011 244 T CA -1.017 61.150 62.100 0.112 0.000 0.975 244 T CB 0.731 69.743 68.868 0.239 0.000 0.962 244 T HN 0.433 nan 8.240 nan 0.000 0.448 245 N N 2.088 120.815 118.700 0.046 0.000 2.380 245 N HA 0.748 5.488 4.740 -0.000 0.000 0.290 245 N C -1.456 174.120 175.510 0.110 0.000 1.236 245 N CA -0.702 52.447 53.050 0.164 0.000 0.780 245 N CB 2.135 40.724 38.487 0.170 0.000 1.438 245 N HN 0.591 nan 8.380 nan 0.000 0.491 246 D N 0.293 120.783 120.400 0.149 0.000 2.812 246 D HA 0.358 4.998 4.640 -0.000 0.000 0.210 246 D C -1.341 174.968 176.300 0.015 0.000 1.260 246 D CA -0.449 53.587 54.000 0.060 0.000 0.817 246 D CB 1.091 41.899 40.800 0.014 0.000 1.694 246 D HN 0.503 nan 8.370 nan 0.000 0.530 247 I N -0.003 120.577 120.570 0.017 0.000 2.545 247 I HA 1.010 5.179 4.170 -0.000 0.000 0.292 247 I C -1.055 175.056 176.117 -0.011 0.000 1.040 247 I CA -0.682 60.598 61.300 -0.033 0.000 1.068 247 I CB 1.889 39.884 38.000 -0.008 0.000 1.251 247 I HN 0.453 nan 8.210 nan 0.000 0.424 248 A N 4.699 127.496 122.820 -0.038 0.000 2.599 248 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 248 A C -1.615 175.918 177.584 -0.084 0.000 1.101 248 A CA -0.658 51.365 52.037 -0.024 0.000 0.674 248 A CB 1.868 20.869 19.000 0.001 0.000 1.277 248 A HN 0.583 nan 8.150 nan 0.000 0.419 249 V N 1.012 120.863 119.914 -0.105 0.000 2.448 249 V HA 0.559 4.678 4.120 -0.000 0.000 0.295 249 V C -0.643 175.219 176.094 -0.387 0.000 1.025 249 V CA -0.155 61.940 62.300 -0.342 0.000 0.859 249 V CB 1.200 32.768 31.823 -0.424 0.000 0.988 249 V HN 0.642 nan 8.190 nan 0.000 0.431 250 I N 3.546 123.821 120.570 -0.491 0.000 2.465 250 I HA 0.427 4.596 4.170 -0.000 0.000 0.291 250 I C -0.880 174.961 176.117 -0.461 0.000 1.014 250 I CA -0.374 60.769 61.300 -0.263 0.000 1.093 250 I CB 2.114 40.063 38.000 -0.085 0.000 1.267 250 I HN 0.526 nan 8.210 nan 0.000 0.431 251 W N 7.830 129.033 121.300 -0.161 0.000 2.322 251 W HA 0.315 4.975 4.660 -0.000 0.000 0.321 251 W C -2.462 173.766 176.519 -0.485 0.000 0.991 251 W CA -1.443 55.755 57.345 -0.246 0.000 1.448 251 W CB 1.492 30.865 29.460 -0.146 0.000 1.239 251 W HN 0.185 nan 8.180 nan 0.000 0.399 255 D N 0.958 121.339 120.400 -0.032 0.000 2.427 255 D HA 0.193 4.833 4.640 -0.000 0.000 0.224 255 D C 0.151 176.435 176.300 -0.027 0.000 1.157 255 D CA -0.085 53.907 54.000 -0.013 0.000 0.828 255 D CB 0.132 40.934 40.800 0.003 0.000 0.974 255 D HN -0.050 nan 8.370 nan 0.000 0.498 256 R N 0.401 120.855 120.500 -0.077 0.000 2.549 256 R HA 0.683 5.022 4.340 -0.000 0.000 0.267 256 R C 0.151 176.402 176.300 -0.082 0.000 1.045 256 R CA -0.496 55.551 56.100 -0.087 0.000 1.115 256 R CB 0.833 31.051 30.300 -0.136 0.000 1.121 256 R HN 0.114 nan 8.270 nan 0.000 0.543 257 A N 3.456 126.229 122.820 -0.080 0.000 2.565 257 A HA 0.172 4.492 4.320 -0.000 0.000 0.237 257 A C -1.936 175.542 177.584 -0.177 0.000 1.053 257 A CA -0.764 51.221 52.037 -0.086 0.000 0.755 257 A CB -0.611 18.342 19.000 -0.078 0.000 0.980 257 A HN 0.486 nan 8.150 nan 0.000 0.506 258 P HA 0.262 nan 4.420 nan 0.000 0.270 258 P C -0.897 176.168 177.300 -0.390 0.000 1.223 258 P CA 0.208 62.996 63.100 -0.520 0.000 0.785 258 P CB 0.515 31.694 31.700 -0.869 0.000 0.923 259 L N 0.986 121.956 121.223 -0.421 0.000 2.365 259 L HA 0.479 4.819 4.340 -0.000 0.000 0.273 259 L C -0.185 176.513 176.870 -0.286 0.000 1.000 259 L CA -1.253 53.421 54.840 -0.276 0.000 0.819 259 L CB 2.215 44.153 42.059 -0.201 0.000 1.284 259 L HN 0.057 nan 8.230 nan 0.000 0.418 260 V N 4.052 123.840 119.914 -0.209 0.000 2.370 260 V HA 0.454 4.574 4.120 -0.000 0.000 0.283 260 V C -0.429 175.584 176.094 -0.135 0.000 1.023 260 V CA -0.455 61.736 62.300 -0.182 0.000 0.857 260 V CB 1.814 33.547 31.823 -0.152 0.000 0.985 260 V HN 0.459 nan 8.190 nan 0.000 0.443 261 L N 6.599 127.747 121.223 -0.125 0.000 2.385 261 L HA 0.804 5.144 4.340 -0.000 0.000 0.273 261 L C -0.847 175.940 176.870 -0.138 0.000 0.990 261 L CA -0.161 54.611 54.840 -0.113 0.000 0.821 261 L CB 2.172 44.181 42.059 -0.084 0.000 1.279 261 L HN 0.390 nan 8.230 nan 0.000 0.412 262 V N 3.260 123.062 119.914 -0.186 0.000 2.444 262 V HA 0.638 4.758 4.120 -0.000 0.000 0.294 262 V C -0.363 175.530 176.094 -0.335 0.000 1.022 262 V CA -0.211 61.899 62.300 -0.318 0.000 0.850 262 V CB 1.939 33.501 31.823 -0.435 0.000 0.992 262 V HN 0.877 nan 8.190 nan 0.000 0.426 263 T N 1.908 116.282 114.554 -0.299 0.000 2.864 263 T HA 0.693 5.043 4.350 -0.000 0.000 0.299 263 T C -1.164 173.501 174.700 -0.058 0.000 1.011 263 T CA -0.597 61.396 62.100 -0.178 0.000 0.975 263 T CB 0.772 69.590 68.868 -0.083 0.000 0.962 263 T HN 0.269 nan 8.240 nan 0.000 0.448 264 Y N 2.428 122.597 120.300 -0.218 0.000 2.429 264 Y HA 0.787 5.337 4.550 -0.000 0.000 0.342 264 Y C -0.719 175.129 175.900 -0.086 0.000 1.004 264 Y CA -2.428 55.510 58.100 -0.269 0.000 1.075 264 Y CB 1.944 39.983 38.460 -0.701 0.000 1.214 264 Y HN 0.810 nan 8.280 nan 0.000 0.455 265 F N 1.468 121.474 119.950 0.092 0.000 2.588 265 F HA 0.573 5.100 4.527 -0.000 0.000 0.318 265 F C -0.884 175.044 175.800 0.213 0.000 1.155 265 F CA -0.426 57.670 58.000 0.161 0.000 0.967 265 F CB 1.909 40.975 39.000 0.110 0.000 1.236 265 F HN 0.392 nan 8.300 nan 0.000 0.455 266 T N 4.797 119.103 114.554 -0.414 0.000 2.903 266 T HA 0.603 4.953 4.350 -0.000 0.000 0.299 266 T C -1.304 173.065 174.700 -0.552 0.000 1.093 266 T CA -0.337 61.571 62.100 -0.321 0.000 1.002 266 T CB 1.744 70.585 68.868 -0.045 0.000 1.127 266 T HN 0.745 nan 8.240 nan 0.000 0.488 267 Q N 2.075 121.720 119.800 -0.258 0.000 2.416 267 Q HA 0.387 4.727 4.340 -0.000 0.000 0.279 267 Q C -1.897 174.117 176.000 0.025 0.000 1.101 267 Q CA -2.180 53.528 55.803 -0.158 0.000 0.830 267 Q CB 1.881 30.569 28.738 -0.084 0.000 1.402 267 Q HN 0.314 nan 8.270 nan 0.000 0.445 268 P HA -0.161 nan 4.420 nan 0.000 0.216 268 P C -0.617 176.786 177.300 0.172 0.000 1.153 268 P CA 1.252 64.401 63.100 0.082 0.000 0.848 268 P CB 0.327 32.051 31.700 0.041 0.000 0.787 269 Q N -0.558 119.297 119.800 0.091 0.000 2.267 269 Q HA 0.163 4.503 4.340 -0.000 0.000 0.255 269 Q C 1.262 177.151 176.000 -0.185 0.000 0.923 269 Q CA 0.033 55.833 55.803 -0.006 0.000 0.925 269 Q CB 0.371 29.083 28.738 -0.044 0.000 1.195 269 Q HN 0.140 nan 8.270 nan 0.000 0.417 270 Q N 2.091 121.583 119.800 -0.515 0.000 2.096 270 Q HA -0.208 4.131 4.340 -0.000 0.000 0.204 270 Q C 0.253 175.939 176.000 -0.523 0.000 0.982 270 Q CA 1.849 57.001 55.803 -1.085 0.000 0.850 270 Q CB 0.251 28.448 28.738 -0.900 0.000 0.901 270 Q HN 0.829 nan 8.270 nan 0.000 0.422 271 D N -0.311 119.899 120.400 -0.317 0.000 2.370 271 D HA 0.159 4.798 4.640 -0.000 0.000 0.230 271 D C -0.265 175.908 176.300 -0.212 0.000 1.143 271 D CA 0.165 54.021 54.000 -0.239 0.000 0.834 271 D CB -0.150 40.539 40.800 -0.185 0.000 0.944 271 D HN 0.310 nan 8.370 nan 0.000 0.504 272 A N 0.909 123.621 122.820 -0.179 0.000 2.445 272 A HA 0.221 4.541 4.320 -0.000 0.000 0.242 272 A C 0.742 178.204 177.584 -0.203 0.000 1.075 272 A CA -0.309 51.655 52.037 -0.122 0.000 0.777 272 A CB 0.576 19.556 19.000 -0.033 0.000 1.013 272 A HN 0.022 nan 8.150 nan 0.000 0.493 273 K N 1.024 121.326 120.400 -0.164 0.000 2.202 273 K HA 0.098 4.418 4.320 -0.000 0.000 0.264 273 K C -0.394 176.163 176.600 -0.071 0.000 1.010 273 K CA -0.111 56.034 56.287 -0.237 0.000 0.940 273 K CB 0.427 32.855 32.500 -0.119 0.000 0.983 273 K HN 0.707 nan 8.250 nan 0.000 0.475 274 W N 1.596 122.923 121.300 0.046 0.000 2.170 274 W HA 0.110 4.770 4.660 -0.000 0.000 0.336 274 W C 0.746 177.315 176.519 0.084 0.000 1.283 274 W CA -0.308 57.082 57.345 0.076 0.000 1.224 274 W CB 0.086 29.567 29.460 0.035 0.000 1.132 274 W HN 0.183 nan 8.180 nan 0.000 0.571 275 R N 2.482 123.203 120.500 0.368 0.000 2.868 275 R HA 0.129 4.469 4.340 -0.000 0.000 0.289 275 R C 1.066 177.398 176.300 0.052 0.000 1.443 275 R CA -0.453 55.742 56.100 0.158 0.000 1.651 275 R CB 0.183 30.527 30.300 0.074 0.000 1.242 275 R HN 0.518 nan 8.270 nan 0.000 0.621 276 K N 0.607 121.053 120.400 0.076 0.000 2.209 276 K HA -0.161 4.158 4.320 -0.000 0.000 0.204 276 K C 1.217 177.797 176.600 -0.034 0.000 1.048 276 K CA 1.726 58.023 56.287 0.016 0.000 0.940 276 K CB 0.250 32.764 32.500 0.022 0.000 0.729 276 K HN 0.376 nan 8.250 nan 0.000 0.451 277 D N 0.739 121.116 120.400 -0.038 0.000 2.218 277 D HA -0.133 4.506 4.640 -0.000 0.000 0.204 277 D C 1.766 177.995 176.300 -0.119 0.000 0.976 277 D CA 0.887 54.848 54.000 -0.064 0.000 0.853 277 D CB -0.377 40.394 40.800 -0.048 0.000 0.939 277 D HN 0.000 nan 8.370 nan 0.000 0.481 278 V N 1.020 120.818 119.914 -0.194 0.000 2.427 278 V HA -0.174 3.945 4.120 -0.000 0.000 0.248 278 V C 2.749 178.700 176.094 -0.239 0.000 1.051 278 V CA 0.992 63.104 62.300 -0.313 0.000 1.048 278 V CB -0.436 30.968 31.823 -0.698 0.000 0.666 278 V HN 0.211 nan 8.190 nan 0.000 0.456 279 L N 0.042 121.163 121.223 -0.170 0.000 2.109 279 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 279 L C 2.725 179.542 176.870 -0.089 0.000 1.086 279 L CA 1.329 56.106 54.840 -0.105 0.000 0.760 279 L CB -0.863 41.165 42.059 -0.050 0.000 0.910 279 L HN 0.344 nan 8.230 nan 0.000 0.437 280 A N 0.418 123.188 122.820 -0.083 0.000 1.902 280 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 280 A C 2.553 180.087 177.584 -0.083 0.000 1.181 280 A CA 1.702 53.696 52.037 -0.072 0.000 0.623 280 A CB -0.569 18.393 19.000 -0.063 0.000 0.818 280 A HN 0.379 nan 8.150 nan 0.000 0.443 281 A N -0.229 122.532 122.820 -0.098 0.000 1.898 281 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 281 A C 2.488 180.010 177.584 -0.103 0.000 1.181 281 A CA 1.861 53.839 52.037 -0.099 0.000 0.620 281 A CB -0.947 17.987 19.000 -0.110 0.000 0.819 281 A HN 0.997 nan 8.150 nan 0.000 0.442 282 A N -0.008 122.741 122.820 -0.118 0.000 1.902 282 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 282 A C 2.491 180.024 177.584 -0.085 0.000 1.181 282 A CA 2.036 54.002 52.037 -0.117 0.000 0.623 282 A CB -1.002 17.921 19.000 -0.129 0.000 0.818 282 A HN 1.043 nan 8.150 nan 0.000 0.443 283 A N -0.352 122.424 122.820 -0.073 0.000 1.933 283 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 283 A C 2.129 179.687 177.584 -0.043 0.000 1.175 283 A CA 2.028 54.035 52.037 -0.049 0.000 0.628 283 A CB -0.411 18.564 19.000 -0.042 0.000 0.814 283 A HN 0.559 nan 8.150 nan 0.000 0.444 284 K N -0.354 120.008 120.400 -0.064 0.000 2.103 284 K HA 0.004 4.323 4.320 -0.000 0.000 0.204 284 K C 1.774 178.344 176.600 -0.050 0.000 1.052 284 K CA 1.153 57.399 56.287 -0.069 0.000 0.945 284 K CB -0.269 32.181 32.500 -0.083 0.000 0.722 284 K HN 0.505 nan 8.250 nan 0.000 0.443 285 I N 1.039 121.576 120.570 -0.054 0.000 2.179 285 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 285 I C 2.138 178.239 176.117 -0.027 0.000 1.088 285 I CA 1.357 62.629 61.300 -0.047 0.000 1.357 285 I CB -0.179 37.780 38.000 -0.068 0.000 1.051 285 I HN 0.122 nan 8.210 nan 0.000 0.409 286 V N -2.605 117.294 119.914 -0.024 0.000 3.235 286 V HA 0.004 4.124 4.120 -0.000 0.000 0.259 286 V C 1.979 178.086 176.094 0.021 0.000 1.133 286 V CA 1.360 63.655 62.300 -0.007 0.000 1.128 286 V CB -0.764 31.048 31.823 -0.018 0.000 0.757 286 V HN 0.534 nan 8.190 nan 0.000 0.469 287 T N -2.602 111.978 114.554 0.043 0.000 3.040 287 T HA 0.205 4.554 4.350 -0.000 0.000 0.250 287 T C 0.670 175.461 174.700 0.150 0.000 1.058 287 T CA 0.112 62.287 62.100 0.125 0.000 0.988 287 T CB -0.241 68.760 68.868 0.222 0.000 0.993 287 T HN 0.578 nan 8.240 nan 0.000 0.519 288 E N 1.052 121.289 120.200 0.061 0.000 2.415 288 E HA 0.374 4.724 4.350 -0.000 0.000 0.260 288 E C 1.287 177.935 176.600 0.080 0.000 1.016 288 E CA 1.043 57.470 56.400 0.045 0.000 0.924 288 E CB -0.459 29.242 29.700 0.001 0.000 0.961 288 E HN 0.532 nan 8.360 nan 0.000 0.459 289 G N 3.588 112.458 108.800 0.117 0.000 2.176 289 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 289 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 289 G C 0.151 175.126 174.900 0.125 0.000 0.979 289 G CA 0.213 45.379 45.100 0.109 0.000 0.641 289 G HN 0.435 nan 8.290 nan 0.000 0.530 290 K N 0.000 120.508 120.400 0.180 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.343 56.287 0.094 0.000 0.838 290 K CB 0.000 32.537 32.500 0.062 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543