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 3erf_1_A DATA FIRST_RESID 19 DATA SEQUENCE MIIYDTPAGP YPARVRIALA EKNMLSSVQF VRINLWKGEH KKPEFLAKNY DATA SEQUENCE SGTVPVLELD DGTLIAECTA ITEYIDALDG TPTLTGKTPL EKGVIHMMNK DATA SEQUENCE RAELELLDPV SVYFHHATPG LGPEVELYQN KEWGLRQRDK ALHGMHYFDT DATA SEQUENCE VLRERPYVAG DSFSMADITV IAGLIFAAIV KLQVPEECEA LRAWYKRMQQ DATA SEQUENCE RPSVKKLL 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.195 176.300 -0.175 0.000 1.140 19 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 19 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 20 I N 3.415 123.861 120.570 -0.206 0.000 2.441 20 I HA 0.532 4.701 4.170 -0.001 0.000 0.295 20 I C -0.697 175.185 176.117 -0.392 0.000 0.994 20 I CA -0.829 60.266 61.300 -0.342 0.000 1.144 20 I CB 1.772 39.542 38.000 -0.384 0.000 1.314 20 I HN 0.483 nan 8.210 nan 0.000 0.445 21 I N 6.525 126.802 120.570 -0.488 0.000 2.362 21 I HA 0.246 4.416 4.170 -0.001 0.000 0.289 21 I C -0.889 175.084 176.117 -0.240 0.000 0.994 21 I CA -0.600 60.511 61.300 -0.315 0.000 1.158 21 I CB 1.243 39.029 38.000 -0.358 0.000 1.315 21 I HN 0.409 nan 8.210 nan 0.000 0.451 22 Y N 5.591 125.952 120.300 0.103 0.000 2.404 22 Y HA 0.362 4.911 4.550 -0.001 0.000 0.344 22 Y C 0.344 176.351 175.900 0.178 0.000 0.970 22 Y CA -0.406 57.799 58.100 0.176 0.000 1.180 22 Y CB 0.626 39.260 38.460 0.291 0.000 1.138 22 Y HN 0.613 nan 8.280 nan 0.000 0.510 23 D N -0.236 120.312 120.400 0.247 0.000 2.946 23 D HA 0.357 4.997 4.640 -0.001 0.000 0.337 23 D C -1.260 175.065 176.300 0.043 0.000 1.332 23 D CA -0.776 53.308 54.000 0.140 0.000 0.935 23 D CB 1.559 42.464 40.800 0.174 0.000 1.440 23 D HN 0.238 nan 8.370 nan 0.000 0.540 24 T N -0.886 113.655 114.554 -0.022 0.000 2.848 24 T HA 0.562 4.912 4.350 -0.001 0.000 0.285 24 T C -2.125 172.532 174.700 -0.072 0.000 0.995 24 T CA -1.861 60.197 62.100 -0.070 0.000 0.970 24 T CB 1.442 70.211 68.868 -0.165 0.000 0.976 24 T HN 0.110 nan 8.240 nan 0.000 0.441 25 P HA 0.047 nan 4.420 nan 0.000 0.216 25 P C 0.847 178.083 177.300 -0.106 0.000 1.150 25 P CA 0.816 63.845 63.100 -0.119 0.000 0.837 25 P CB 0.156 31.786 31.700 -0.116 0.000 0.786 26 A N -0.785 121.979 122.820 -0.093 0.000 2.275 26 A HA 0.361 4.681 4.320 -0.001 0.000 0.212 26 A C 1.302 178.784 177.584 -0.169 0.000 1.201 26 A CA 0.140 52.115 52.037 -0.104 0.000 0.843 26 A CB -0.982 17.985 19.000 -0.056 0.000 0.873 26 A HN 0.216 nan 8.150 nan 0.000 0.492 27 G N 0.713 109.410 108.800 -0.172 0.000 2.343 27 G HA2 0.390 4.349 3.960 -0.001 0.000 0.254 27 G HA3 0.390 4.349 3.960 -0.001 0.000 0.254 27 G C -1.405 173.378 174.900 -0.193 0.000 1.277 27 G CA -0.754 44.217 45.100 -0.216 0.000 0.909 27 G HN 0.113 nan 8.290 nan 0.000 0.502 28 P HA -0.145 nan 4.420 nan 0.000 0.218 28 P C 0.926 178.125 177.300 -0.169 0.000 1.148 28 P CA 1.067 63.993 63.100 -0.291 0.000 0.822 28 P CB 0.135 31.533 31.700 -0.502 0.000 0.784 29 Y N -0.621 119.646 120.300 -0.055 0.000 2.184 29 Y HA -0.060 4.489 4.550 -0.001 0.000 0.290 29 Y C -0.267 175.652 175.900 0.033 0.000 1.129 29 Y CA 1.584 59.705 58.100 0.034 0.000 1.144 29 Y CB -2.261 36.244 38.460 0.074 0.000 0.995 29 Y HN 0.074 nan 8.280 nan 0.000 0.513 30 P HA -0.258 nan 4.420 nan 0.000 0.217 30 P C 1.361 178.709 177.300 0.080 0.000 1.148 30 P CA 2.318 65.486 63.100 0.113 0.000 0.834 30 P CB -0.193 31.541 31.700 0.056 0.000 0.783 31 A N -0.035 122.800 122.820 0.025 0.000 1.948 31 A HA -0.263 4.056 4.320 -0.001 0.000 0.220 31 A C 2.227 179.841 177.584 0.050 0.000 1.177 31 A CA 1.751 53.795 52.037 0.012 0.000 0.636 31 A CB -1.088 17.895 19.000 -0.028 0.000 0.815 31 A HN 0.138 nan 8.150 nan 0.000 0.449 32 R N -0.953 119.583 120.500 0.060 0.000 2.096 32 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 32 R C 1.945 178.308 176.300 0.105 0.000 1.127 32 R CA 1.457 57.604 56.100 0.077 0.000 0.968 32 R CB -0.458 29.889 30.300 0.078 0.000 0.861 32 R HN 0.408 nan 8.270 nan 0.000 0.440 33 V N 0.600 120.590 119.914 0.126 0.000 2.446 33 V HA -0.128 3.992 4.120 -0.001 0.000 0.244 33 V C 2.203 178.392 176.094 0.159 0.000 1.039 33 V CA 1.400 63.785 62.300 0.143 0.000 1.045 33 V CB -0.362 31.555 31.823 0.157 0.000 0.681 33 V HN 0.241 nan 8.190 nan 0.000 0.459 34 R N -0.068 120.531 120.500 0.164 0.000 2.081 34 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 34 R C 2.241 178.608 176.300 0.112 0.000 1.131 34 R CA 1.694 57.892 56.100 0.164 0.000 0.960 34 R CB -0.434 29.908 30.300 0.070 0.000 0.856 34 R HN 0.424 nan 8.270 nan 0.000 0.436 35 I N 0.584 121.209 120.570 0.091 0.000 2.163 35 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 35 I C 2.614 178.801 176.117 0.117 0.000 1.085 35 I CA 1.379 62.735 61.300 0.093 0.000 1.347 35 I CB -0.455 37.614 38.000 0.115 0.000 1.044 35 I HN 0.213 nan 8.210 nan 0.000 0.408 36 A N 0.854 123.751 122.820 0.129 0.000 1.933 36 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 36 A C 2.319 179.967 177.584 0.106 0.000 1.175 36 A CA 1.282 53.396 52.037 0.128 0.000 0.628 36 A CB -0.785 18.282 19.000 0.112 0.000 0.814 36 A HN 0.364 nan 8.150 nan 0.000 0.444 37 L N -0.760 120.530 121.223 0.111 0.000 2.012 37 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 37 L C 3.124 180.043 176.870 0.082 0.000 1.073 37 L CA 1.258 56.160 54.840 0.104 0.000 0.748 37 L CB -0.536 41.611 42.059 0.146 0.000 0.891 37 L HN 0.445 nan 8.230 nan 0.000 0.431 38 A N -0.520 122.346 122.820 0.076 0.000 1.933 38 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 38 A C 2.137 179.732 177.584 0.018 0.000 1.175 38 A CA 1.786 53.847 52.037 0.040 0.000 0.628 38 A CB -0.436 18.577 19.000 0.022 0.000 0.814 38 A HN 0.351 nan 8.150 nan 0.000 0.444 39 E N -0.173 120.046 120.200 0.032 0.000 2.268 39 E HA -0.081 4.269 4.350 -0.001 0.000 0.195 39 E C 1.356 177.971 176.600 0.024 0.000 0.995 39 E CA 0.933 57.344 56.400 0.019 0.000 0.836 39 E CB 0.083 29.838 29.700 0.093 0.000 0.763 39 E HN 0.321 nan 8.360 nan 0.000 0.491 40 K N 0.312 120.734 120.400 0.036 0.000 2.358 40 K HA 0.144 4.464 4.320 -0.001 0.000 0.197 40 K C -0.170 176.440 176.600 0.017 0.000 1.025 40 K CA -0.056 56.246 56.287 0.026 0.000 1.104 40 K CB 0.217 32.737 32.500 0.033 0.000 0.855 40 K HN 0.072 nan 8.250 nan 0.000 0.531 41 N N 0.780 119.489 118.700 0.016 0.000 2.738 41 N HA -0.192 4.548 4.740 -0.001 0.000 0.249 41 N C 0.179 175.701 175.510 0.020 0.000 1.047 41 N CA 0.797 53.855 53.050 0.013 0.000 0.707 41 N CB -1.216 37.272 38.487 0.002 0.000 0.937 41 N HN 0.321 nan 8.380 nan 0.000 0.545 42 M N -0.706 118.914 119.600 0.034 0.000 2.289 42 M HA 0.208 4.687 4.480 -0.001 0.000 0.335 42 M C 1.709 178.038 176.300 0.049 0.000 0.961 42 M CA -0.186 55.134 55.300 0.035 0.000 1.018 42 M CB 0.484 33.105 32.600 0.034 0.000 1.678 42 M HN 0.101 nan 8.290 nan 0.000 0.589 43 L N 0.311 121.580 121.223 0.077 0.000 2.089 43 L HA -0.252 4.088 4.340 -0.001 0.000 0.213 43 L C 2.459 179.398 176.870 0.114 0.000 1.079 43 L CA 1.941 56.863 54.840 0.136 0.000 0.758 43 L CB -0.564 41.580 42.059 0.142 0.000 0.891 43 L HN 0.428 nan 8.230 nan 0.000 0.433 44 S N -2.284 113.455 115.700 0.065 0.000 2.453 44 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 44 S C 1.776 176.386 174.600 0.018 0.000 1.005 44 S CA 0.840 59.068 58.200 0.046 0.000 0.949 44 S CB -0.126 63.093 63.200 0.032 0.000 0.774 44 S HN 0.298 nan 8.310 nan 0.000 0.510 45 S N 0.912 116.615 115.700 0.005 0.000 2.603 45 S HA 0.210 4.680 4.470 -0.001 0.000 0.229 45 S C 0.304 174.868 174.600 -0.059 0.000 0.972 45 S CA 0.025 58.215 58.200 -0.016 0.000 0.935 45 S CB -0.173 63.025 63.200 -0.004 0.000 0.769 45 S HN 0.373 nan 8.310 nan 0.000 0.536 46 V N 1.877 121.733 119.914 -0.097 0.000 2.495 46 V HA 0.351 4.470 4.120 -0.001 0.000 0.298 46 V C -0.188 175.749 176.094 -0.261 0.000 1.031 46 V CA -0.852 61.293 62.300 -0.259 0.000 0.871 46 V CB 1.854 33.384 31.823 -0.489 0.000 0.988 46 V HN 0.209 nan 8.190 nan 0.000 0.432 47 Q N 3.764 123.400 119.800 -0.274 0.000 2.331 47 Q HA 0.464 4.804 4.340 -0.001 0.000 0.257 47 Q C -1.566 174.251 176.000 -0.305 0.000 0.957 47 Q CA -0.462 55.230 55.803 -0.184 0.000 0.923 47 Q CB 0.840 29.506 28.738 -0.120 0.000 1.212 47 Q HN 0.626 nan 8.270 nan 0.000 0.443 48 F N 2.861 122.766 119.950 -0.075 0.000 2.420 48 F HA 0.304 4.831 4.527 0.000 0.000 0.352 48 F C -0.015 175.734 175.800 -0.085 0.000 1.108 48 F CA -0.527 57.424 58.000 -0.082 0.000 1.162 48 F CB 1.273 40.249 39.000 -0.040 0.000 1.118 48 F HN 0.206 nan 8.300 nan 0.000 0.510 49 V N 4.104 124.036 119.914 0.032 0.000 2.417 49 V HA 0.419 4.538 4.120 -0.001 0.000 0.291 49 V C -0.106 176.071 176.094 0.139 0.000 1.024 49 V CA -1.035 61.295 62.300 0.049 0.000 0.861 49 V CB 1.559 33.364 31.823 -0.031 0.000 0.985 49 V HN 0.570 nan 8.190 nan 0.000 0.436 50 R N 5.501 126.073 120.500 0.120 0.000 2.401 50 R HA 0.319 4.659 4.340 -0.001 0.000 0.299 50 R C -0.799 175.554 176.300 0.089 0.000 1.064 50 R CA 0.082 56.236 56.100 0.091 0.000 1.000 50 R CB 0.165 30.503 30.300 0.062 0.000 0.973 50 R HN 0.521 nan 8.270 nan 0.000 0.438 51 I N 4.676 125.266 120.570 0.034 0.000 2.354 51 I HA 0.212 4.382 4.170 -0.001 0.000 0.292 51 I C -0.335 175.721 176.117 -0.102 0.000 0.989 51 I CA -0.676 60.589 61.300 -0.059 0.000 1.188 51 I CB 1.595 39.465 38.000 -0.217 0.000 1.342 51 I HN 0.651 nan 8.210 nan 0.000 0.457 52 N N 7.603 126.265 118.700 -0.063 0.000 2.968 52 N HA 0.183 4.923 4.740 -0.001 0.000 0.271 52 N C 1.326 176.801 175.510 -0.058 0.000 1.174 52 N CA -0.161 52.874 53.050 -0.023 0.000 1.096 52 N CB 1.243 39.759 38.487 0.048 0.000 1.403 52 N HN 0.541 nan 8.380 nan 0.000 0.522 53 L N -0.568 120.510 121.223 -0.243 0.000 2.079 53 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 53 L C 1.528 178.289 176.870 -0.181 0.000 1.081 53 L CA 1.579 56.186 54.840 -0.388 0.000 0.752 53 L CB -0.224 41.389 42.059 -0.743 0.000 0.896 53 L HN 0.549 nan 8.230 nan 0.000 0.433 54 W N 0.203 121.526 121.300 0.039 0.000 2.465 54 W HA -0.121 4.539 4.660 -0.000 0.000 0.268 54 W C 2.210 178.766 176.519 0.062 0.000 1.242 54 W CA 0.231 57.611 57.345 0.057 0.000 1.248 54 W CB -0.022 29.459 29.460 0.034 0.000 1.118 54 W HN 0.013 nan 8.180 nan 0.000 0.587 55 K N -0.175 120.361 120.400 0.227 0.000 2.358 55 K HA 0.203 4.522 4.320 -0.001 0.000 0.197 55 K C 1.284 177.948 176.600 0.105 0.000 1.025 55 K CA 0.537 56.913 56.287 0.148 0.000 1.104 55 K CB 0.445 33.011 32.500 0.110 0.000 0.855 55 K HN 0.080 nan 8.250 nan 0.000 0.531 56 G N 2.462 111.347 108.800 0.141 0.000 2.221 56 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.265 56 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.265 56 G C 0.492 175.364 174.900 -0.046 0.000 1.041 56 G CA 0.690 45.807 45.100 0.029 0.000 0.807 56 G HN 0.496 nan 8.290 nan 0.000 0.502 57 E N -0.165 120.075 120.200 0.067 0.000 2.150 57 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 57 E C 2.272 178.833 176.600 -0.064 0.000 0.985 57 E CA 1.115 57.514 56.400 -0.002 0.000 0.814 57 E CB -0.157 29.534 29.700 -0.015 0.000 0.752 57 E HN 0.862 nan 8.360 nan 0.000 0.466 58 H N 0.190 119.082 119.070 -0.296 0.000 2.518 58 H HA -0.017 4.539 4.556 -0.001 0.000 0.289 58 H C 0.953 176.291 175.328 0.018 0.000 1.051 58 H CA 0.929 56.768 56.048 -0.349 0.000 1.280 58 H CB -0.089 29.428 29.762 -0.407 0.000 1.380 58 H HN 0.102 nan 8.280 nan 0.000 0.566 59 K N 0.574 120.722 120.400 -0.419 0.000 2.358 59 K HA 0.187 4.507 4.320 -0.001 0.000 0.200 59 K C 0.286 176.815 176.600 -0.117 0.000 1.030 59 K CA -0.181 55.936 56.287 -0.283 0.000 1.097 59 K CB 1.077 33.342 32.500 -0.392 0.000 0.862 59 K HN 0.144 nan 8.250 nan 0.000 0.534 60 K N 0.914 121.284 120.400 -0.050 0.000 2.090 60 K HA 0.131 4.450 4.320 -0.001 0.000 0.250 60 K C -1.986 174.630 176.600 0.027 0.000 1.004 60 K CA -2.034 54.249 56.287 -0.007 0.000 0.919 60 K CB 0.798 33.301 32.500 0.006 0.000 1.045 60 K HN -0.291 nan 8.250 nan 0.000 0.471 61 P HA -0.179 nan 4.420 nan 0.000 0.218 61 P C 0.805 178.111 177.300 0.009 0.000 1.149 61 P CA 1.140 64.244 63.100 0.007 0.000 0.817 61 P CB 0.267 31.968 31.700 0.001 0.000 0.785 62 E N -1.317 118.899 120.200 0.026 0.000 2.031 62 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 62 E C 1.755 178.361 176.600 0.010 0.000 0.994 62 E CA 1.002 57.412 56.400 0.018 0.000 0.800 62 E CB -0.512 29.210 29.700 0.037 0.000 0.752 62 E HN 0.119 nan 8.360 nan 0.000 0.447 63 F N 0.823 120.725 119.950 -0.080 0.000 2.206 63 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 63 F C 1.852 177.600 175.800 -0.086 0.000 1.090 63 F CA 0.899 58.837 58.000 -0.104 0.000 1.323 63 F CB -0.016 38.945 39.000 -0.065 0.000 1.028 63 F HN 0.002 nan 8.300 nan 0.000 0.492 64 L N -0.096 121.111 121.223 -0.026 0.000 2.187 64 L HA -0.218 4.121 4.340 -0.001 0.000 0.213 64 L C 2.620 179.410 176.870 -0.132 0.000 1.100 64 L CA 1.012 55.797 54.840 -0.091 0.000 0.765 64 L CB -1.033 41.007 42.059 -0.032 0.000 0.904 64 L HN 0.243 nan 8.230 nan 0.000 0.437 65 A N -0.571 122.169 122.820 -0.133 0.000 2.066 65 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 65 A C 2.277 179.740 177.584 -0.201 0.000 1.157 65 A CA 1.086 53.050 52.037 -0.122 0.000 0.670 65 A CB -0.125 18.822 19.000 -0.089 0.000 0.804 65 A HN 0.216 nan 8.150 nan 0.000 0.453 66 K N -0.859 119.318 120.400 -0.372 0.000 2.137 66 K HA 0.019 4.338 4.320 -0.001 0.000 0.202 66 K C -0.038 176.306 176.600 -0.427 0.000 1.052 66 K CA 0.583 56.589 56.287 -0.468 0.000 0.961 66 K CB -0.064 31.967 32.500 -0.782 0.000 0.741 66 K HN 0.414 nan 8.250 nan 0.000 0.452 67 N N -0.092 118.304 118.700 -0.507 0.000 2.621 67 N HA 0.000 4.739 4.740 -0.001 0.000 0.271 67 N C 0.126 175.563 175.510 -0.122 0.000 1.181 67 N CA -0.314 52.564 53.050 -0.286 0.000 0.805 67 N CB 0.267 38.557 38.487 -0.329 0.000 1.351 67 N HN -0.047 nan 8.380 nan 0.000 0.539 68 Y N 2.889 123.114 120.300 -0.125 0.000 2.132 68 Y HA -0.284 4.265 4.550 -0.001 0.000 0.280 68 Y C 1.602 177.484 175.900 -0.031 0.000 1.193 68 Y CA 2.445 60.503 58.100 -0.069 0.000 1.157 68 Y CB -0.156 38.271 38.460 -0.055 0.000 0.966 68 Y HN 0.512 nan 8.280 nan 0.000 0.511 69 S N -0.423 115.247 115.700 -0.050 0.000 2.515 69 S HA 0.065 4.535 4.470 -0.001 0.000 0.231 69 S C 1.496 176.052 174.600 -0.073 0.000 0.987 69 S CA 0.901 59.040 58.200 -0.102 0.000 0.936 69 S CB -0.856 62.363 63.200 0.032 0.000 0.766 69 S HN 0.923 nan 8.310 nan 0.000 0.528 70 G N 2.342 111.146 108.800 0.007 0.000 2.176 70 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.252 70 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.252 70 G C 0.157 175.235 174.900 0.298 0.000 1.024 70 G CA 0.530 45.736 45.100 0.176 0.000 0.755 70 G HN 0.733 nan 8.290 nan 0.000 0.507 71 T N -2.842 111.877 114.554 0.275 0.000 2.912 71 T HA 0.811 5.161 4.350 -0.001 0.000 0.288 71 T C 0.117 174.992 174.700 0.291 0.000 1.030 71 T CA -0.324 61.885 62.100 0.182 0.000 1.020 71 T CB 2.713 71.585 68.868 0.007 0.000 1.056 71 T HN 1.515 nan 8.240 nan 0.000 0.480 72 V N -0.489 119.510 119.914 0.142 0.000 2.612 72 V HA 0.826 4.946 4.120 -0.001 0.000 0.301 72 V C -2.560 173.621 176.094 0.145 0.000 1.046 72 V CA -2.498 59.908 62.300 0.177 0.000 0.946 72 V CB 0.970 32.820 31.823 0.045 0.000 1.003 72 V HN 0.911 nan 8.190 nan 0.000 0.459 73 P HA 0.593 nan 4.420 nan 0.000 0.283 73 P C -1.197 176.239 177.300 0.226 0.000 1.271 73 P CA -0.629 62.601 63.100 0.217 0.000 0.841 73 P CB 2.036 33.853 31.700 0.194 0.000 1.122 74 V N 1.390 121.466 119.914 0.270 0.000 2.709 74 V HA 0.302 4.422 4.120 -0.001 0.000 0.308 74 V C -0.167 176.045 176.094 0.197 0.000 1.062 74 V CA -0.794 61.634 62.300 0.213 0.000 0.901 74 V CB 1.819 33.755 31.823 0.190 0.000 1.003 74 V HN 0.422 nan 8.190 nan 0.000 0.425 75 L N 3.663 124.935 121.223 0.082 0.000 2.295 75 L HA 0.629 4.968 4.340 -0.001 0.000 0.285 75 L C -0.123 176.747 176.870 -0.001 0.000 1.035 75 L CA 0.246 55.084 54.840 -0.003 0.000 0.806 75 L CB 1.361 43.375 42.059 -0.075 0.000 1.214 75 L HN 0.853 nan 8.230 nan 0.000 0.426 76 E N 5.244 125.443 120.200 -0.001 0.000 2.155 76 E HA 0.406 4.755 4.350 -0.001 0.000 0.264 76 E C -1.196 175.371 176.600 -0.055 0.000 0.886 76 E CA -0.646 55.767 56.400 0.022 0.000 0.752 76 E CB 0.971 30.773 29.700 0.169 0.000 1.133 76 E HN 0.713 nan 8.360 nan 0.000 0.414 77 L N 3.471 124.648 121.223 -0.076 0.000 2.466 77 L HA 0.144 4.484 4.340 -0.001 0.000 0.257 77 L C 1.225 178.080 176.870 -0.025 0.000 1.189 77 L CA -0.108 54.693 54.840 -0.066 0.000 0.813 77 L CB 0.452 42.460 42.059 -0.085 0.000 1.118 77 L HN 0.748 nan 8.230 nan 0.000 0.471 78 D N 0.253 120.648 120.400 -0.009 0.000 2.149 78 D HA -0.228 4.411 4.640 -0.001 0.000 0.198 78 D C 1.195 177.496 176.300 0.003 0.000 0.990 78 D CA 1.408 55.408 54.000 -0.001 0.000 0.839 78 D CB 0.213 41.016 40.800 0.006 0.000 0.948 78 D HN 0.717 nan 8.370 nan 0.000 0.460 79 D N -1.332 119.070 120.400 0.004 0.000 2.324 79 D HA 0.103 4.742 4.640 -0.001 0.000 0.235 79 D C 1.541 177.841 176.300 -0.001 0.000 1.095 79 D CA 0.730 54.733 54.000 0.004 0.000 0.871 79 D CB -0.161 40.644 40.800 0.007 0.000 0.906 79 D HN 0.324 nan 8.370 nan 0.000 0.522 80 G N -0.347 108.452 108.800 -0.001 0.000 2.225 80 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.254 80 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.254 80 G C 0.528 175.420 174.900 -0.013 0.000 0.988 80 G CA 0.259 45.359 45.100 0.000 0.000 0.625 80 G HN 0.479 nan 8.290 nan 0.000 0.527 81 T N 1.647 116.184 114.554 -0.027 0.000 2.905 81 T HA 0.417 4.767 4.350 -0.001 0.000 0.299 81 T C 0.470 175.132 174.700 -0.064 0.000 1.024 81 T CA 0.417 62.488 62.100 -0.048 0.000 1.151 81 T CB 1.171 70.002 68.868 -0.061 0.000 0.987 81 T HN 0.391 nan 8.240 nan 0.000 0.535 82 L N 4.139 125.324 121.223 -0.062 0.000 2.313 82 L HA 0.570 4.909 4.340 -0.001 0.000 0.283 82 L C -0.154 176.670 176.870 -0.076 0.000 1.013 82 L CA -0.600 54.204 54.840 -0.060 0.000 0.816 82 L CB 1.201 43.221 42.059 -0.065 0.000 1.236 82 L HN 0.548 nan 8.230 nan 0.000 0.419 83 I N 3.140 123.659 120.570 -0.085 0.000 2.410 83 I HA 0.580 4.749 4.170 -0.001 0.000 0.286 83 I C -0.039 176.066 176.117 -0.020 0.000 1.009 83 I CA -0.315 60.940 61.300 -0.074 0.000 1.111 83 I CB 1.873 39.780 38.000 -0.154 0.000 1.262 83 I HN 0.644 nan 8.210 nan 0.000 0.443 84 A N 5.321 128.143 122.820 0.004 0.000 2.313 84 A HA 0.893 5.213 4.320 -0.001 0.000 0.323 84 A C -0.740 176.881 177.584 0.061 0.000 1.133 84 A CA -0.272 51.786 52.037 0.035 0.000 0.847 84 A CB 1.012 20.021 19.000 0.016 0.000 1.308 84 A HN 0.681 nan 8.150 nan 0.000 0.475 85 E N -1.105 119.146 120.200 0.085 0.000 7.592 85 E HA -0.137 4.212 4.350 -0.001 0.000 0.435 85 E C 0.600 177.276 176.600 0.127 0.000 0.467 85 E CA 0.529 56.991 56.400 0.103 0.000 0.881 85 E CB -1.655 28.100 29.700 0.093 0.000 0.959 85 E HN 0.775 nan 8.360 nan 0.000 0.262 86 C N 1.798 121.195 119.300 0.161 0.000 2.413 86 C HA -0.161 4.299 4.460 -0.001 0.000 0.276 86 C C 2.609 177.683 174.990 0.139 0.000 1.248 86 C CA 1.425 60.543 59.018 0.166 0.000 1.742 86 C CB -0.791 27.077 27.740 0.212 0.000 2.017 86 C HN 0.826 nan 8.230 nan 0.000 0.481 87 T N 1.214 115.853 114.554 0.141 0.000 2.746 87 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 87 T C 2.130 176.917 174.700 0.146 0.000 1.039 87 T CA 1.761 63.943 62.100 0.136 0.000 1.142 87 T CB -0.432 68.534 68.868 0.163 0.000 0.866 87 T HN 0.658 nan 8.240 nan 0.000 0.444 88 A N 0.972 123.874 122.820 0.137 0.000 1.898 88 A HA 0.012 4.332 4.320 -0.001 0.000 0.216 88 A C 2.283 179.954 177.584 0.145 0.000 1.181 88 A CA 1.140 53.255 52.037 0.131 0.000 0.620 88 A CB -0.730 18.328 19.000 0.098 0.000 0.819 88 A HN 0.521 nan 8.150 nan 0.000 0.442 89 I N -0.410 120.238 120.570 0.129 0.000 2.252 89 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 89 I C 2.550 178.773 176.117 0.177 0.000 1.102 89 I CA 1.710 63.094 61.300 0.140 0.000 1.385 89 I CB -0.602 37.463 38.000 0.110 0.000 1.064 89 I HN 0.247 nan 8.210 nan 0.000 0.414 90 T N -0.269 114.369 114.554 0.140 0.000 2.746 90 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 90 T C 1.797 176.565 174.700 0.113 0.000 1.039 90 T CA 1.573 63.742 62.100 0.114 0.000 1.142 90 T CB -0.227 68.688 68.868 0.078 0.000 0.866 90 T HN 0.269 nan 8.240 nan 0.000 0.444 91 E N 0.233 120.512 120.200 0.132 0.000 2.110 91 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 91 E C 1.783 178.459 176.600 0.127 0.000 0.988 91 E CA 1.005 57.483 56.400 0.131 0.000 0.804 91 E CB -0.377 29.424 29.700 0.168 0.000 0.745 91 E HN 0.658 nan 8.360 nan 0.000 0.458 92 Y N 1.007 121.338 120.300 0.052 0.000 2.089 92 Y HA -0.187 4.364 4.550 0.002 0.000 0.282 92 Y C 2.081 178.000 175.900 0.032 0.000 1.139 92 Y CA 2.372 60.495 58.100 0.039 0.000 1.123 92 Y CB -0.440 38.041 38.460 0.035 0.000 0.980 92 Y HN 0.215 nan 8.280 nan 0.000 0.493 93 I N -1.711 118.928 120.570 0.115 0.000 2.315 93 I HA -0.157 4.012 4.170 -0.001 0.000 0.248 93 I C 1.955 178.045 176.117 -0.044 0.000 1.117 93 I CA 2.131 63.440 61.300 0.016 0.000 1.404 93 I CB -0.687 37.388 38.000 0.124 0.000 1.071 93 I HN 0.110 nan 8.210 nan 0.000 0.419 94 D N 1.467 121.864 120.400 -0.005 0.000 2.221 94 D HA -0.114 4.526 4.640 -0.001 0.000 0.204 94 D C 2.062 178.336 176.300 -0.042 0.000 0.982 94 D CA 1.481 55.477 54.000 -0.008 0.000 0.857 94 D CB 0.107 40.917 40.800 0.017 0.000 0.934 94 D HN 0.542 nan 8.370 nan 0.000 0.475 95 A N -0.580 122.187 122.820 -0.089 0.000 2.195 95 A HA 0.150 4.470 4.320 -0.001 0.000 0.210 95 A C 2.185 179.683 177.584 -0.144 0.000 1.165 95 A CA -0.117 51.860 52.037 -0.099 0.000 0.806 95 A CB -0.287 18.655 19.000 -0.096 0.000 0.847 95 A HN 0.257 nan 8.150 nan 0.000 0.482 96 L N 0.560 121.660 121.223 -0.206 0.000 1.989 96 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 96 L C 2.044 178.849 176.870 -0.109 0.000 1.071 96 L CA 2.082 56.796 54.840 -0.210 0.000 0.749 96 L CB -0.492 41.436 42.059 -0.218 0.000 0.890 96 L HN 0.630 nan 8.230 nan 0.000 0.431 97 D N -0.935 119.421 120.400 -0.074 0.000 2.336 97 D HA 0.010 4.649 4.640 -0.001 0.000 0.229 97 D C 1.400 177.679 176.300 -0.037 0.000 1.061 97 D CA 0.778 54.751 54.000 -0.044 0.000 0.875 97 D CB -0.063 40.719 40.800 -0.029 0.000 0.904 97 D HN 0.371 nan 8.370 nan 0.000 0.525 98 G N -0.435 108.339 108.800 -0.044 0.000 2.189 98 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.267 98 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.267 98 G C 0.503 175.391 174.900 -0.020 0.000 0.975 98 G CA 0.707 45.788 45.100 -0.031 0.000 0.644 98 G HN 0.738 nan 8.290 nan 0.000 0.537 99 T N 2.706 117.249 114.554 -0.018 0.000 3.155 99 T HA 0.591 4.941 4.350 -0.001 0.000 0.384 99 T C -2.612 172.085 174.700 -0.005 0.000 1.351 99 T CA -1.214 60.881 62.100 -0.009 0.000 1.198 99 T CB 1.456 70.320 68.868 -0.007 0.000 1.106 99 T HN 0.136 nan 8.240 nan 0.000 0.564 100 P HA 0.197 nan 4.420 nan 0.000 0.271 100 P C 0.691 177.997 177.300 0.010 0.000 1.233 100 P CA -0.090 63.012 63.100 0.004 0.000 0.764 100 P CB 1.052 32.757 31.700 0.010 0.000 0.825 101 T N -0.169 114.395 114.554 0.016 0.000 3.010 101 T HA 0.204 4.554 4.350 -0.001 0.000 0.257 101 T C 1.230 175.950 174.700 0.033 0.000 1.020 101 T CA 0.035 62.150 62.100 0.024 0.000 0.938 101 T CB -0.233 68.654 68.868 0.030 0.000 1.049 101 T HN 0.210 nan 8.240 nan 0.000 0.522 102 L N 1.118 122.354 121.223 0.021 0.000 2.717 102 L HA 0.304 4.643 4.340 -0.001 0.000 0.239 102 L C 2.386 179.228 176.870 -0.048 0.000 1.086 102 L CA 0.755 55.592 54.840 -0.005 0.000 0.897 102 L CB 0.313 42.383 42.059 0.018 0.000 1.214 102 L HN 0.370 nan 8.230 nan 0.000 0.508 103 T N -3.411 111.128 114.554 -0.025 0.000 3.003 103 T HA 0.503 4.853 4.350 -0.001 0.000 0.261 103 T C 0.796 175.500 174.700 0.007 0.000 1.003 103 T CA 0.202 62.279 62.100 -0.039 0.000 0.917 103 T CB 0.940 69.812 68.868 0.007 0.000 1.084 103 T HN 0.287 nan 8.240 nan 0.000 0.522 104 G N 1.257 110.066 108.800 0.014 0.000 2.906 104 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.686 104 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.686 104 G C -0.157 174.763 174.900 0.034 0.000 1.170 104 G CA -0.323 44.794 45.100 0.029 0.000 0.775 104 G HN 0.272 nan 8.290 nan 0.000 0.630 105 K N -0.148 120.269 120.400 0.027 0.000 2.121 105 K HA 0.190 4.510 4.320 -0.001 0.000 0.203 105 K C 1.937 178.553 176.600 0.027 0.000 1.041 105 K CA 1.312 57.613 56.287 0.024 0.000 0.969 105 K CB -0.085 32.426 32.500 0.018 0.000 0.799 105 K HN 0.881 nan 8.250 nan 0.000 0.456 106 T N -0.535 114.036 114.554 0.028 0.000 2.874 106 T HA 0.166 4.515 4.350 -0.001 0.000 0.281 106 T C -2.148 172.573 174.700 0.034 0.000 0.994 106 T CA -1.816 60.301 62.100 0.028 0.000 1.015 106 T CB 1.199 70.082 68.868 0.026 0.000 1.028 106 T HN -0.227 nan 8.240 nan 0.000 0.523 107 P HA -0.067 nan 4.420 nan 0.000 0.216 107 P C 1.698 179.021 177.300 0.040 0.000 1.150 107 P CA 0.342 63.461 63.100 0.033 0.000 0.837 107 P CB -0.078 31.637 31.700 0.024 0.000 0.786 108 L N 0.408 121.653 121.223 0.036 0.000 2.017 108 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 108 L C 2.049 178.949 176.870 0.049 0.000 1.073 108 L CA 1.982 56.846 54.840 0.040 0.000 0.745 108 L CB -1.446 40.633 42.059 0.034 0.000 0.894 108 L HN -0.062 nan 8.230 nan 0.000 0.432 109 E N -0.593 119.635 120.200 0.046 0.000 2.077 109 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 109 E C 2.151 178.790 176.600 0.064 0.000 0.989 109 E CA 1.528 57.956 56.400 0.047 0.000 0.800 109 E CB -0.066 29.656 29.700 0.037 0.000 0.746 109 E HN 0.508 nan 8.360 nan 0.000 0.452 110 K N -0.060 120.391 120.400 0.084 0.000 2.025 110 K HA -0.086 4.234 4.320 -0.001 0.000 0.207 110 K C 2.254 178.966 176.600 0.187 0.000 1.049 110 K CA 1.113 57.490 56.287 0.150 0.000 0.933 110 K CB -0.328 32.252 32.500 0.134 0.000 0.714 110 K HN 0.141 nan 8.250 nan 0.000 0.438 111 G N 0.973 109.842 108.800 0.115 0.000 2.459 111 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 111 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 111 G C 1.572 176.539 174.900 0.110 0.000 1.183 111 G CA 1.125 46.287 45.100 0.102 0.000 0.776 111 G HN 0.117 nan 8.290 nan 0.000 0.552 112 V N 1.047 121.012 119.914 0.086 0.000 2.379 112 V HA -0.066 4.054 4.120 -0.001 0.000 0.245 112 V C 2.773 178.911 176.094 0.073 0.000 1.044 112 V CA 1.297 63.643 62.300 0.077 0.000 1.036 112 V CB -0.371 31.489 31.823 0.062 0.000 0.664 112 V HN 0.381 nan 8.190 nan 0.000 0.453 113 I N -0.676 119.924 120.570 0.051 0.000 2.226 113 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 113 I C 2.607 178.703 176.117 -0.035 0.000 1.100 113 I CA 1.503 62.797 61.300 -0.010 0.000 1.374 113 I CB -0.609 37.353 38.000 -0.064 0.000 1.057 113 I HN 0.376 nan 8.210 nan 0.000 0.413 114 H N 0.188 119.283 119.070 0.041 0.000 2.389 114 H HA -0.167 4.388 4.556 -0.002 0.000 0.299 114 H C 2.231 177.593 175.328 0.056 0.000 1.081 114 H CA 1.820 57.896 56.048 0.047 0.000 1.345 114 H CB -0.125 29.662 29.762 0.042 0.000 1.393 114 H HN 0.395 nan 8.280 nan 0.000 0.520 115 M N -0.066 119.633 119.600 0.164 0.000 2.067 115 M HA -0.174 4.306 4.480 -0.001 0.000 0.260 115 M C 1.756 178.131 176.300 0.124 0.000 1.069 115 M CA 1.579 56.952 55.300 0.121 0.000 1.117 115 M CB 0.065 32.721 32.600 0.094 0.000 1.334 115 M HN 0.051 nan 8.290 nan 0.000 0.407 116 M N 0.307 119.985 119.600 0.128 0.000 2.175 116 M HA -0.105 4.374 4.480 -0.001 0.000 0.264 116 M C 1.845 178.243 176.300 0.164 0.000 1.063 116 M CA 1.596 57.006 55.300 0.184 0.000 1.119 116 M CB -2.107 30.594 32.600 0.167 0.000 1.377 116 M HN 0.466 nan 8.290 nan 0.000 0.415 117 N N 0.931 119.678 118.700 0.080 0.000 2.084 117 N HA -0.203 4.537 4.740 -0.001 0.000 0.190 117 N C 1.621 177.191 175.510 0.099 0.000 1.030 117 N CA 1.627 54.703 53.050 0.045 0.000 0.849 117 N CB 0.001 38.468 38.487 -0.033 0.000 1.012 117 N HN 0.124 nan 8.380 nan 0.000 0.423 118 K N 0.798 121.273 120.400 0.124 0.000 2.057 118 K HA -0.004 4.316 4.320 -0.001 0.000 0.206 118 K C 2.167 178.845 176.600 0.130 0.000 1.050 118 K CA 1.075 57.439 56.287 0.129 0.000 0.935 118 K CB -0.279 32.295 32.500 0.123 0.000 0.715 118 K HN 0.125 nan 8.250 nan 0.000 0.439 119 R N -0.356 120.229 120.500 0.143 0.000 2.081 119 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 119 R C 2.042 178.535 176.300 0.322 0.000 1.131 119 R CA 1.414 57.604 56.100 0.151 0.000 0.960 119 R CB -0.387 29.974 30.300 0.101 0.000 0.856 119 R HN 0.293 nan 8.270 nan 0.000 0.436 120 A N 0.817 123.877 122.820 0.400 0.000 1.933 120 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 120 A C 1.862 179.531 177.584 0.142 0.000 1.175 120 A CA 1.545 53.728 52.037 0.243 0.000 0.628 120 A CB -0.366 18.560 19.000 -0.123 0.000 0.814 120 A HN 0.484 nan 8.150 nan 0.000 0.444 121 E N -0.167 120.114 120.200 0.134 0.000 2.017 121 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 121 E C 1.994 178.683 176.600 0.150 0.000 0.997 121 E CA 1.272 57.758 56.400 0.144 0.000 0.804 121 E CB -0.319 29.478 29.700 0.162 0.000 0.757 121 E HN 0.609 nan 8.360 nan 0.000 0.448 122 L N 0.881 122.185 121.223 0.135 0.000 2.046 122 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 122 L C 2.127 179.053 176.870 0.094 0.000 1.077 122 L CA 0.984 55.887 54.840 0.106 0.000 0.747 122 L CB -0.141 41.959 42.059 0.069 0.000 0.896 122 L HN 0.095 nan 8.230 nan 0.000 0.432 123 E N -1.355 118.919 120.200 0.122 0.000 2.473 123 E HA 0.061 4.411 4.350 -0.001 0.000 0.204 123 E C 1.372 178.069 176.600 0.163 0.000 0.994 123 E CA 0.336 56.799 56.400 0.105 0.000 0.945 123 E CB 0.930 30.646 29.700 0.026 0.000 0.990 123 E HN 0.277 nan 8.360 nan 0.000 0.493 124 L N -0.802 120.531 121.223 0.183 0.000 2.932 124 L HA 0.175 4.515 4.340 -0.001 0.000 0.168 124 L C 1.646 178.546 176.870 0.050 0.000 1.125 124 L CA 0.323 55.240 54.840 0.127 0.000 0.868 124 L CB -0.696 41.450 42.059 0.146 0.000 1.496 124 L HN 0.033 nan 8.230 nan 0.000 0.519 125 L N 0.685 121.933 121.223 0.040 0.000 2.005 125 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 125 L C 1.897 178.817 176.870 0.082 0.000 1.072 125 L CA 2.268 57.115 54.840 0.011 0.000 0.744 125 L CB -0.984 41.046 42.059 -0.048 0.000 0.895 125 L HN 0.363 nan 8.230 nan 0.000 0.433 126 D N -0.416 120.087 120.400 0.171 0.000 2.117 126 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 126 D C -0.429 175.966 176.300 0.158 0.000 0.987 126 D CA 1.743 55.890 54.000 0.244 0.000 0.829 126 D CB -1.666 39.277 40.800 0.238 0.000 0.961 126 D HN 0.326 nan 8.370 nan 0.000 0.460 127 P HA -0.079 nan 4.420 nan 0.000 0.217 127 P C 1.804 179.123 177.300 0.031 0.000 1.150 127 P CA 0.594 63.727 63.100 0.054 0.000 0.832 127 P CB 0.129 31.837 31.700 0.014 0.000 0.787 128 V N -0.248 119.639 119.914 -0.044 0.000 2.343 128 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 128 V C 2.635 178.509 176.094 -0.367 0.000 1.051 128 V CA 2.461 64.671 62.300 -0.151 0.000 1.036 128 V CB -1.483 30.192 31.823 -0.247 0.000 0.654 128 V HN 0.229 nan 8.190 nan 0.000 0.451 129 S N -0.432 115.006 115.700 -0.437 0.000 2.368 129 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 129 S C 1.978 176.692 174.600 0.191 0.000 1.030 129 S CA 1.918 59.944 58.200 -0.290 0.000 0.999 129 S CB -0.205 63.186 63.200 0.318 0.000 0.844 129 S HN 0.340 nan 8.310 nan 0.000 0.459 130 V N 1.121 121.188 119.914 0.254 0.000 2.343 130 V HA -0.130 3.990 4.120 -0.001 0.000 0.247 130 V C 2.112 178.425 176.094 0.364 0.000 1.051 130 V CA 2.106 64.633 62.300 0.379 0.000 1.036 130 V CB -1.071 30.943 31.823 0.318 0.000 0.654 130 V HN 0.711 nan 8.190 nan 0.000 0.451 131 Y N 0.695 121.059 120.300 0.108 0.000 2.114 131 Y HA -0.327 4.222 4.550 -0.001 0.000 0.282 131 Y C 2.274 178.241 175.900 0.111 0.000 1.165 131 Y CA 1.793 59.939 58.100 0.076 0.000 1.148 131 Y CB -0.785 37.674 38.460 -0.003 0.000 0.972 131 Y HN 0.261 nan 8.280 nan 0.000 0.504 132 F N 0.604 120.368 119.950 -0.311 0.000 2.065 132 F HA -0.292 4.234 4.527 -0.001 0.000 0.298 132 F C 2.542 178.197 175.800 -0.241 0.000 1.112 132 F CA 2.567 60.336 58.000 -0.385 0.000 1.212 132 F CB -0.853 37.960 39.000 -0.312 0.000 0.975 132 F HN 0.191 nan 8.300 nan 0.000 0.476 133 H N -1.960 117.096 119.070 -0.023 0.000 2.502 133 H HA 0.015 4.570 4.556 -0.001 0.000 0.283 133 H C 1.770 176.895 175.328 -0.338 0.000 1.015 133 H CA 1.519 57.444 56.048 -0.205 0.000 1.298 133 H CB -0.172 29.612 29.762 0.038 0.000 1.411 133 H HN 0.506 nan 8.280 nan 0.000 0.556 134 H N -1.359 117.727 119.070 0.028 0.000 2.695 134 H HA 0.332 4.887 4.556 -0.001 0.000 0.267 134 H C 1.235 176.544 175.328 -0.031 0.000 0.973 134 H CA 0.759 56.820 56.048 0.021 0.000 1.223 134 H CB 0.916 30.764 29.762 0.142 0.000 1.442 134 H HN 0.217 nan 8.280 nan 0.000 0.478 135 A N 1.197 124.037 122.820 0.033 0.000 2.508 135 A HA 0.199 4.518 4.320 -0.001 0.000 0.257 135 A C 0.924 178.423 177.584 -0.143 0.000 1.226 135 A CA 0.245 52.289 52.037 0.013 0.000 0.947 135 A CB 0.093 19.214 19.000 0.202 0.000 1.079 135 A HN 0.321 nan 8.150 nan 0.000 0.531 136 T N -5.397 108.986 114.554 -0.284 0.000 2.864 136 T HA 0.553 4.902 4.350 -0.001 0.000 0.289 136 T C -2.545 171.987 174.700 -0.280 0.000 1.082 136 T CA -1.521 60.412 62.100 -0.279 0.000 1.009 136 T CB 1.401 70.053 68.868 -0.360 0.000 1.234 136 T HN -0.169 nan 8.240 nan 0.000 0.526 137 P HA 0.096 nan 4.420 nan 0.000 0.221 137 P C 1.270 178.400 177.300 -0.284 0.000 1.145 137 P CA 1.976 64.965 63.100 -0.186 0.000 0.795 137 P CB -0.597 31.043 31.700 -0.101 0.000 0.775 138 G N -0.135 108.312 108.800 -0.588 0.000 2.583 138 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.292 138 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.292 138 G C 0.617 175.319 174.900 -0.330 0.000 1.203 138 G CA 0.251 44.654 45.100 -1.162 0.000 0.987 138 G HN 0.298 nan 8.290 nan 0.000 0.554 139 L N 2.817 124.032 121.223 -0.013 0.000 2.627 139 L HA 0.469 4.809 4.340 -0.001 0.000 0.233 139 L C 1.500 178.537 176.870 0.279 0.000 1.144 139 L CA 0.678 55.726 54.840 0.346 0.000 0.892 139 L CB -1.109 41.123 42.059 0.289 0.000 1.039 139 L HN 1.892 nan 8.230 nan 0.000 0.442 140 G N -0.172 108.691 108.800 0.105 0.000 2.663 140 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.686 140 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.686 140 G C -2.469 172.449 174.900 0.030 0.000 1.246 140 G CA -0.773 44.365 45.100 0.064 0.000 0.795 140 G HN -0.060 nan 8.290 nan 0.000 0.627 141 P HA 0.019 nan 4.420 nan 0.000 0.218 141 P C 1.460 178.765 177.300 0.007 0.000 1.149 141 P CA 1.559 64.656 63.100 -0.005 0.000 0.817 141 P CB 0.161 31.857 31.700 -0.007 0.000 0.785 142 E N -1.106 119.108 120.200 0.024 0.000 2.208 142 E HA -0.064 4.286 4.350 -0.001 0.000 0.193 142 E C 1.849 178.464 176.600 0.025 0.000 0.988 142 E CA 0.676 57.091 56.400 0.025 0.000 0.828 142 E CB -0.795 28.925 29.700 0.034 0.000 0.763 142 E HN 0.089 nan 8.360 nan 0.000 0.478 143 V N 0.810 120.751 119.914 0.045 0.000 2.492 143 V HA -0.040 4.080 4.120 -0.001 0.000 0.241 143 V C 0.683 176.784 176.094 0.012 0.000 1.041 143 V CA 0.747 63.074 62.300 0.045 0.000 1.057 143 V CB -0.114 31.787 31.823 0.129 0.000 0.711 143 V HN 0.137 nan 8.190 nan 0.000 0.468 144 E N 1.457 121.660 120.200 0.006 0.000 2.467 144 E HA 0.128 4.478 4.350 -0.001 0.000 0.321 144 E C 1.251 177.825 176.600 -0.042 0.000 1.388 144 E CA 0.004 56.376 56.400 -0.047 0.000 1.508 144 E CB 0.036 29.682 29.700 -0.090 0.000 1.250 144 E HN 0.481 nan 8.360 nan 0.000 0.500 145 L N 0.171 121.389 121.223 -0.007 0.000 2.127 145 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 145 L C 0.866 177.790 176.870 0.090 0.000 1.089 145 L CA 1.215 56.072 54.840 0.027 0.000 0.757 145 L CB -0.225 41.849 42.059 0.026 0.000 0.899 145 L HN 0.334 nan 8.230 nan 0.000 0.434 146 Y N 0.189 120.463 120.300 -0.043 0.000 2.391 146 Y HA 0.494 5.044 4.550 -0.001 0.000 0.341 146 Y C -0.788 175.093 175.900 -0.032 0.000 0.965 146 Y CA -0.960 57.135 58.100 -0.009 0.000 1.067 146 Y CB 1.117 39.592 38.460 0.025 0.000 1.199 146 Y HN -0.070 nan 8.280 nan 0.000 0.450 147 Q N 4.602 123.973 119.800 -0.714 0.000 2.331 147 Q HA 0.303 4.642 4.340 -0.001 0.000 0.272 147 Q C -1.568 174.087 176.000 -0.575 0.000 1.062 147 Q CA -1.056 54.430 55.803 -0.529 0.000 0.806 147 Q CB 2.258 30.818 28.738 -0.297 0.000 1.312 147 Q HN 0.632 nan 8.270 nan 0.000 0.431 148 N N 2.379 121.036 118.700 -0.071 0.000 2.696 148 N HA 0.098 4.837 4.740 -0.001 0.000 0.246 148 N C 0.136 175.739 175.510 0.155 0.000 1.057 148 N CA 0.006 53.046 53.050 -0.017 0.000 0.867 148 N CB 1.090 39.624 38.487 0.078 0.000 1.141 148 N HN 0.612 nan 8.380 nan 0.000 0.517 149 K N 2.079 122.530 120.400 0.085 0.000 2.044 149 K HA -0.178 4.142 4.320 -0.001 0.000 0.210 149 K C 1.467 178.152 176.600 0.141 0.000 1.049 149 K CA 1.595 57.945 56.287 0.105 0.000 0.927 149 K CB 0.110 32.644 32.500 0.057 0.000 0.713 149 K HN 0.573 nan 8.250 nan 0.000 0.443 150 E N -0.355 119.927 120.200 0.136 0.000 2.077 150 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 150 E C 1.821 178.518 176.600 0.162 0.000 0.989 150 E CA 1.077 57.555 56.400 0.130 0.000 0.800 150 E CB -0.267 29.507 29.700 0.125 0.000 0.746 150 E HN 0.567 nan 8.360 nan 0.000 0.452 151 W N 1.263 122.583 121.300 0.033 0.000 2.355 151 W HA -0.109 4.550 4.660 -0.001 0.000 0.309 151 W C 1.934 178.479 176.519 0.043 0.000 1.206 151 W CA 1.773 59.128 57.345 0.017 0.000 1.284 151 W CB -0.511 28.931 29.460 -0.030 0.000 1.145 151 W HN 0.199 nan 8.180 nan 0.000 0.502 152 G N 1.249 110.192 108.800 0.237 0.000 2.440 152 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 152 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 152 G C 1.645 176.654 174.900 0.181 0.000 1.154 152 G CA 1.187 46.429 45.100 0.238 0.000 0.767 152 G HN 0.285 nan 8.290 nan 0.000 0.552 153 L N -0.538 120.757 121.223 0.119 0.000 2.109 153 L HA 0.034 4.374 4.340 -0.001 0.000 0.207 153 L C 3.161 179.972 176.870 -0.097 0.000 1.086 153 L CA 0.669 55.533 54.840 0.039 0.000 0.760 153 L CB -0.290 41.797 42.059 0.046 0.000 0.910 153 L HN 0.148 nan 8.230 nan 0.000 0.437 154 R N -0.469 119.940 120.500 -0.152 0.000 2.115 154 R HA -0.139 4.200 4.340 -0.001 0.000 0.230 154 R C 2.324 178.453 176.300 -0.285 0.000 1.111 154 R CA 0.874 56.833 56.100 -0.235 0.000 0.976 154 R CB -0.143 29.965 30.300 -0.321 0.000 0.870 154 R HN 0.395 nan 8.270 nan 0.000 0.445 155 Q N 0.390 119.992 119.800 -0.329 0.000 2.124 155 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 155 Q C 1.998 177.900 176.000 -0.163 0.000 0.977 155 Q CA 1.132 56.791 55.803 -0.240 0.000 0.850 155 Q CB -0.353 28.279 28.738 -0.175 0.000 0.901 155 Q HN 0.320 nan 8.270 nan 0.000 0.429 156 R N 0.936 121.301 120.500 -0.226 0.000 2.112 156 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 156 R C 1.307 177.429 176.300 -0.297 0.000 1.137 156 R CA 1.959 57.794 56.100 -0.442 0.000 0.944 156 R CB -0.062 29.703 30.300 -0.890 0.000 0.857 156 R HN 0.178 nan 8.270 nan 0.000 0.435 157 D N 0.190 120.449 120.400 -0.235 0.000 2.144 157 D HA -0.173 4.466 4.640 -0.001 0.000 0.199 157 D C 1.748 177.978 176.300 -0.118 0.000 0.984 157 D CA 1.141 55.022 54.000 -0.199 0.000 0.834 157 D CB -0.184 40.536 40.800 -0.133 0.000 0.955 157 D HN 0.332 nan 8.370 nan 0.000 0.465 158 K N 0.713 121.081 120.400 -0.054 0.000 2.057 158 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 158 K C 2.028 178.645 176.600 0.029 0.000 1.049 158 K CA 1.294 57.598 56.287 0.028 0.000 0.931 158 K CB -0.035 32.434 32.500 -0.051 0.000 0.714 158 K HN 0.026 nan 8.250 nan 0.000 0.440 159 A N 1.360 124.159 122.820 -0.035 0.000 1.883 159 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 159 A C 2.134 179.709 177.584 -0.015 0.000 1.186 159 A CA 1.422 53.448 52.037 -0.018 0.000 0.624 159 A CB -0.688 18.276 19.000 -0.061 0.000 0.822 159 A HN 0.329 nan 8.150 nan 0.000 0.444 160 L N -1.286 119.884 121.223 -0.089 0.000 2.012 160 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 160 L C 2.681 179.561 176.870 0.016 0.000 1.073 160 L CA 1.480 56.263 54.840 -0.095 0.000 0.748 160 L CB -0.792 41.157 42.059 -0.183 0.000 0.891 160 L HN 0.477 nan 8.230 nan 0.000 0.431 161 H N -0.429 118.691 119.070 0.083 0.000 2.387 161 H HA -0.100 4.455 4.556 -0.001 0.000 0.299 161 H C 2.221 177.618 175.328 0.115 0.000 1.090 161 H CA 1.414 57.526 56.048 0.107 0.000 1.332 161 H CB -0.464 29.306 29.762 0.012 0.000 1.386 161 H HN 0.381 nan 8.280 nan 0.000 0.516 162 G N 0.475 109.396 108.800 0.203 0.000 2.418 162 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 162 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 162 G C 1.883 176.946 174.900 0.272 0.000 1.158 162 G CA 0.784 46.011 45.100 0.212 0.000 0.771 162 G HN 0.276 nan 8.290 nan 0.000 0.545 163 M N -0.136 119.556 119.600 0.153 0.000 2.080 163 M HA -0.077 4.402 4.480 -0.001 0.000 0.260 163 M C 2.408 178.700 176.300 -0.013 0.000 1.068 163 M CA 1.272 56.600 55.300 0.046 0.000 1.109 163 M CB -0.503 32.037 32.600 -0.101 0.000 1.342 163 M HN 0.230 nan 8.290 nan 0.000 0.405 164 H N -1.486 117.618 119.070 0.058 0.000 2.387 164 H HA -0.182 4.374 4.556 -0.001 0.000 0.299 164 H C 1.983 177.310 175.328 -0.001 0.000 1.090 164 H CA 1.905 57.971 56.048 0.031 0.000 1.332 164 H CB -0.456 29.339 29.762 0.056 0.000 1.386 164 H HN 0.468 nan 8.280 nan 0.000 0.516 165 Y N 0.904 121.205 120.300 0.002 0.000 2.145 165 Y HA -0.222 4.327 4.550 -0.001 0.000 0.286 165 Y C 2.006 177.733 175.900 -0.288 0.000 1.145 165 Y CA 1.296 59.278 58.100 -0.198 0.000 1.148 165 Y CB -0.743 37.494 38.460 -0.371 0.000 0.981 165 Y HN -0.085 nan 8.280 nan 0.000 0.507 166 F N 0.496 120.305 119.950 -0.235 0.000 2.407 166 F HA -0.060 4.467 4.527 -0.001 0.000 0.299 166 F C 2.178 177.754 175.800 -0.374 0.000 1.097 166 F CA 1.613 59.374 58.000 -0.398 0.000 1.422 166 F CB -0.741 38.090 39.000 -0.281 0.000 1.067 166 F HN 0.168 nan 8.300 nan 0.000 0.539 167 D N -0.297 120.033 120.400 -0.117 0.000 2.144 167 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 167 D C 2.304 178.524 176.300 -0.134 0.000 0.984 167 D CA 1.875 55.812 54.000 -0.106 0.000 0.834 167 D CB -0.056 40.707 40.800 -0.061 0.000 0.955 167 D HN 0.261 nan 8.370 nan 0.000 0.465 168 T N -2.338 112.102 114.554 -0.189 0.000 2.867 168 T HA -0.089 4.260 4.350 -0.001 0.000 0.268 168 T C 2.021 176.581 174.700 -0.233 0.000 1.057 168 T CA 1.066 63.056 62.100 -0.184 0.000 1.136 168 T CB -0.593 68.169 68.868 -0.175 0.000 0.874 168 T HN -0.015 nan 8.240 nan 0.000 0.466 169 V N 1.650 121.341 119.914 -0.372 0.000 2.307 169 V HA 0.033 4.152 4.120 -0.001 0.000 0.245 169 V C 2.645 178.640 176.094 -0.164 0.000 1.045 169 V CA 1.436 63.561 62.300 -0.292 0.000 1.024 169 V CB -0.631 30.981 31.823 -0.351 0.000 0.651 169 V HN 0.472 nan 8.190 nan 0.000 0.449 170 L N -0.568 120.552 121.223 -0.172 0.000 2.610 170 L HA 0.023 4.362 4.340 -0.001 0.000 0.232 170 L C 2.408 179.242 176.870 -0.059 0.000 1.149 170 L CA 0.696 55.461 54.840 -0.125 0.000 0.872 170 L CB -0.457 41.486 42.059 -0.194 0.000 0.992 170 L HN 0.226 nan 8.230 nan 0.000 0.447 171 R N -0.292 120.169 120.500 -0.065 0.000 2.275 171 R HA -0.026 4.313 4.340 -0.001 0.000 0.199 171 R C 1.503 177.785 176.300 -0.029 0.000 0.989 171 R CA 0.632 56.710 56.100 -0.037 0.000 1.016 171 R CB 0.188 30.465 30.300 -0.038 0.000 0.918 171 R HN 0.408 nan 8.270 nan 0.000 0.473 172 E N -0.119 120.058 120.200 -0.037 0.000 2.421 172 E HA 0.070 4.420 4.350 -0.001 0.000 0.209 172 E C -0.179 176.418 176.600 -0.006 0.000 0.871 172 E CA 0.064 56.452 56.400 -0.021 0.000 1.064 172 E CB 0.760 30.444 29.700 -0.026 0.000 1.075 172 E HN 0.166 nan 8.360 nan 0.000 0.513 173 R N 0.586 121.081 120.500 -0.008 0.000 2.725 173 R HA 0.337 4.677 4.340 -0.001 0.000 0.277 173 R C -2.523 173.786 176.300 0.015 0.000 0.987 173 R CA -1.730 54.383 56.100 0.022 0.000 0.901 173 R CB 1.218 31.547 30.300 0.048 0.000 1.207 173 R HN -0.238 nan 8.270 nan 0.000 0.463 174 P HA -0.031 nan 4.420 nan 0.000 0.227 174 P C -0.600 176.544 177.300 -0.260 0.000 1.161 174 P CA 1.019 64.036 63.100 -0.138 0.000 0.788 174 P CB 0.248 31.834 31.700 -0.191 0.000 0.822 175 Y N -2.701 117.731 120.300 0.221 0.000 2.605 175 Y HA 0.229 4.779 4.550 0.001 0.000 0.343 175 Y C 1.771 177.743 175.900 0.121 0.000 1.036 175 Y CA -1.085 57.192 58.100 0.295 0.000 1.065 175 Y CB 0.958 39.574 38.460 0.261 0.000 1.288 175 Y HN -0.508 nan 8.280 nan 0.000 0.481 176 V N 0.491 120.548 119.914 0.238 0.000 2.392 176 V HA -0.293 3.826 4.120 -0.001 0.000 0.249 176 V C 1.699 177.848 176.094 0.091 0.000 1.059 176 V CA 2.572 64.898 62.300 0.043 0.000 1.051 176 V CB -0.839 30.951 31.823 -0.053 0.000 0.658 176 V HN 0.906 nan 8.190 nan 0.000 0.455 177 A N -1.869 121.013 122.820 0.105 0.000 2.308 177 A HA 0.589 4.908 4.320 -0.001 0.000 0.217 177 A C 1.140 178.782 177.584 0.097 0.000 1.216 177 A CA 1.041 53.129 52.037 0.086 0.000 0.864 177 A CB 0.078 19.106 19.000 0.047 0.000 0.902 177 A HN 0.791 nan 8.150 nan 0.000 0.499 178 G N -0.639 108.245 108.800 0.141 0.000 2.249 178 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.089 178 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.089 178 G C -0.356 174.676 174.900 0.219 0.000 1.206 178 G CA 0.263 45.446 45.100 0.139 0.000 1.190 178 G HN -0.041 nan 8.290 nan 0.000 0.454 179 D N 1.144 121.657 120.400 0.188 0.000 2.347 179 D HA 0.281 4.920 4.640 -0.001 0.000 0.213 179 D C 0.767 177.247 176.300 0.300 0.000 0.985 179 D CA 1.312 55.455 54.000 0.239 0.000 0.879 179 D CB 0.389 41.274 40.800 0.143 0.000 0.919 179 D HN 0.265 nan 8.370 nan 0.000 0.526 180 S N -0.233 115.561 115.700 0.157 0.000 2.570 180 S HA 0.345 4.814 4.470 -0.001 0.000 0.286 180 S C -0.512 173.868 174.600 -0.366 0.000 1.099 180 S CA -0.860 57.257 58.200 -0.138 0.000 0.913 180 S CB 2.015 65.180 63.200 -0.058 0.000 1.085 180 S HN 0.065 nan 8.310 nan 0.000 0.480 181 F N 3.328 122.702 119.950 -0.959 0.000 2.572 181 F HA 0.406 4.932 4.527 -0.002 0.000 0.370 181 F C 0.692 176.372 175.800 -0.201 0.000 1.103 181 F CA 0.704 58.342 58.000 -0.604 0.000 1.286 181 F CB 0.339 39.016 39.000 -0.539 0.000 1.105 181 F HN 0.690 nan 8.300 nan 0.000 0.583 182 S N 5.505 120.806 115.700 -0.665 0.000 2.705 182 S HA 0.256 4.725 4.470 -0.001 0.000 0.280 182 S C 0.637 174.924 174.600 -0.522 0.000 1.174 182 S CA -0.486 57.468 58.200 -0.410 0.000 0.823 182 S CB 1.159 64.243 63.200 -0.194 0.000 1.162 182 S HN 0.959 nan 8.310 nan 0.000 0.487 183 M N 1.149 120.590 119.600 -0.264 0.000 2.108 183 M HA -0.147 4.333 4.480 -0.001 0.000 0.257 183 M C 2.001 178.192 176.300 -0.181 0.000 1.071 183 M CA 2.657 57.845 55.300 -0.187 0.000 1.093 183 M CB -0.836 31.676 32.600 -0.146 0.000 1.345 183 M HN 0.924 nan 8.290 nan 0.000 0.403 184 A N 0.038 122.756 122.820 -0.170 0.000 1.972 184 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 184 A C 1.732 179.246 177.584 -0.116 0.000 1.169 184 A CA 2.007 53.978 52.037 -0.111 0.000 0.635 184 A CB -0.901 18.069 19.000 -0.050 0.000 0.810 184 A HN 0.670 nan 8.150 nan 0.000 0.446 185 D N 0.008 120.316 120.400 -0.153 0.000 2.117 185 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 185 D C 1.892 178.252 176.300 0.101 0.000 0.982 185 D CA 1.322 55.365 54.000 0.072 0.000 0.828 185 D CB -0.217 40.529 40.800 -0.092 0.000 0.967 185 D HN 0.536 nan 8.370 nan 0.000 0.464 186 I N 1.338 121.849 120.570 -0.098 0.000 2.226 186 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 186 I C 2.431 178.569 176.117 0.035 0.000 1.100 186 I CA 1.026 62.348 61.300 0.036 0.000 1.374 186 I CB -0.448 37.566 38.000 0.024 0.000 1.057 186 I HN -0.048 nan 8.210 nan 0.000 0.413 187 T N 0.465 115.006 114.554 -0.022 0.000 2.746 187 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 187 T C 2.007 176.654 174.700 -0.089 0.000 1.039 187 T CA 1.290 63.361 62.100 -0.049 0.000 1.142 187 T CB -0.328 68.511 68.868 -0.048 0.000 0.866 187 T HN 0.128 nan 8.240 nan 0.000 0.444 188 V N 1.167 121.002 119.914 -0.131 0.000 2.358 188 V HA -0.095 4.025 4.120 -0.001 0.000 0.246 188 V C 2.376 178.509 176.094 0.065 0.000 1.047 188 V CA 1.211 63.374 62.300 -0.227 0.000 1.035 188 V CB -0.651 30.811 31.823 -0.601 0.000 0.658 188 V HN 0.444 nan 8.190 nan 0.000 0.452 189 I N 0.720 121.468 120.570 0.296 0.000 2.163 189 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 189 I C 2.664 178.854 176.117 0.121 0.000 1.085 189 I CA 1.783 63.266 61.300 0.306 0.000 1.347 189 I CB -0.538 37.630 38.000 0.279 0.000 1.044 189 I HN 0.289 nan 8.210 nan 0.000 0.408 190 A N 0.599 123.446 122.820 0.044 0.000 1.972 190 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 190 A C 2.417 179.977 177.584 -0.039 0.000 1.169 190 A CA 1.806 53.823 52.037 -0.032 0.000 0.635 190 A CB -1.426 17.509 19.000 -0.108 0.000 0.810 190 A HN 0.493 nan 8.150 nan 0.000 0.446 191 G N -0.183 108.585 108.800 -0.053 0.000 2.418 191 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.217 191 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.217 191 G C 1.511 176.392 174.900 -0.031 0.000 1.158 191 G CA 1.062 46.136 45.100 -0.042 0.000 0.771 191 G HN 0.444 nan 8.290 nan 0.000 0.545 192 L N 0.015 121.176 121.223 -0.103 0.000 2.179 192 L HA 0.127 4.466 4.340 -0.001 0.000 0.208 192 L C 2.804 179.612 176.870 -0.104 0.000 1.096 192 L CA 0.273 54.980 54.840 -0.220 0.000 0.779 192 L CB -0.280 41.389 42.059 -0.649 0.000 0.922 192 L HN 0.199 nan 8.230 nan 0.000 0.443 193 I N -0.909 119.654 120.570 -0.011 0.000 2.226 193 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 193 I C 2.480 178.623 176.117 0.043 0.000 1.100 193 I CA 1.424 62.747 61.300 0.037 0.000 1.374 193 I CB -0.251 37.757 38.000 0.012 0.000 1.057 193 I HN 0.162 nan 8.210 nan 0.000 0.413 194 F N 1.650 121.542 119.950 -0.096 0.000 2.128 194 F HA -0.090 4.436 4.527 -0.001 0.000 0.295 194 F C 2.570 178.336 175.800 -0.057 0.000 1.100 194 F CA 0.943 58.876 58.000 -0.113 0.000 1.260 194 F CB -0.820 38.103 39.000 -0.130 0.000 1.009 194 F HN -0.010 nan 8.300 nan 0.000 0.476 195 A N 0.128 123.063 122.820 0.191 0.000 1.958 195 A HA -0.198 4.122 4.320 -0.001 0.000 0.221 195 A C 2.444 180.094 177.584 0.110 0.000 1.178 195 A CA 2.269 54.369 52.037 0.105 0.000 0.642 195 A CB -1.462 17.548 19.000 0.016 0.000 0.816 195 A HN 0.408 nan 8.150 nan 0.000 0.453 196 A N -0.423 122.448 122.820 0.086 0.000 1.930 196 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 196 A C 2.096 179.735 177.584 0.091 0.000 1.175 196 A CA 1.327 53.411 52.037 0.078 0.000 0.627 196 A CB -0.551 18.492 19.000 0.071 0.000 0.815 196 A HN 0.495 nan 8.150 nan 0.000 0.443 197 I N 0.300 120.927 120.570 0.095 0.000 2.208 197 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 197 I C 2.038 178.243 176.117 0.145 0.000 1.097 197 I CA 1.767 63.114 61.300 0.078 0.000 1.363 197 I CB -0.073 37.909 38.000 -0.030 0.000 1.051 197 I HN 0.325 nan 8.210 nan 0.000 0.413 198 V N -3.009 117.032 119.914 0.211 0.000 3.596 198 V HA 0.189 4.309 4.120 -0.001 0.000 0.289 198 V C 0.769 176.999 176.094 0.226 0.000 1.336 198 V CA -0.413 62.038 62.300 0.252 0.000 1.137 198 V CB -0.563 31.457 31.823 0.329 0.000 0.966 198 V HN 0.357 nan 8.190 nan 0.000 0.428 199 K N -0.383 120.112 120.400 0.158 0.000 3.071 199 K HA -0.206 4.113 4.320 -0.001 0.000 0.265 199 K C -0.185 176.481 176.600 0.109 0.000 1.060 199 K CA 0.837 57.194 56.287 0.117 0.000 0.767 199 K CB -1.857 30.704 32.500 0.102 0.000 1.241 199 K HN 0.616 nan 8.250 nan 0.000 0.486 200 L N 1.563 122.854 121.223 0.113 0.000 2.283 200 L HA 0.146 4.485 4.340 -0.001 0.000 0.287 200 L C 0.605 177.481 176.870 0.010 0.000 1.073 200 L CA 0.347 55.214 54.840 0.046 0.000 0.822 200 L CB 0.713 42.782 42.059 0.017 0.000 1.186 200 L HN 0.161 nan 8.230 nan 0.000 0.436 201 Q N 3.109 122.907 119.800 -0.003 0.000 2.314 201 Q HA 0.294 4.633 4.340 -0.001 0.000 0.258 201 Q C -0.757 175.221 176.000 -0.036 0.000 0.954 201 Q CA -0.609 55.189 55.803 -0.007 0.000 0.890 201 Q CB 1.307 30.045 28.738 0.000 0.000 1.210 201 Q HN 0.564 nan 8.270 nan 0.000 0.410 202 V N 6.852 126.743 119.914 -0.038 0.000 2.529 202 V HA 0.073 4.192 4.120 -0.001 0.000 0.292 202 V C -2.007 174.049 176.094 -0.064 0.000 1.028 202 V CA -1.121 61.139 62.300 -0.067 0.000 1.074 202 V CB 0.326 32.117 31.823 -0.053 0.000 0.958 202 V HN 0.766 nan 8.190 nan 0.000 0.481 203 P HA 0.028 nan 4.420 nan 0.000 0.269 203 P C 0.986 178.261 177.300 -0.042 0.000 1.209 203 P CA -0.094 62.965 63.100 -0.069 0.000 0.776 203 P CB 0.608 32.250 31.700 -0.096 0.000 0.876 204 E N 3.524 123.720 120.200 -0.006 0.000 2.097 204 E HA -0.277 4.072 4.350 -0.001 0.000 0.196 204 E C 1.239 177.845 176.600 0.010 0.000 1.000 204 E CA 1.660 58.064 56.400 0.007 0.000 0.804 204 E CB -0.039 29.671 29.700 0.015 0.000 0.740 204 E HN 0.593 nan 8.360 nan 0.000 0.454 205 E N -0.135 120.078 120.200 0.021 0.000 2.409 205 E HA -0.115 4.235 4.350 -0.001 0.000 0.198 205 E C 0.631 177.243 176.600 0.020 0.000 1.024 205 E CA 0.422 56.844 56.400 0.037 0.000 0.861 205 E CB -0.588 29.160 29.700 0.081 0.000 0.788 205 E HN 0.109 nan 8.360 nan 0.000 0.521 206 C N 3.506 122.787 119.300 -0.031 0.000 2.756 206 C HA 0.191 4.651 4.460 -0.001 0.000 0.504 206 C C 1.490 176.476 174.990 -0.007 0.000 1.028 206 C CA -0.648 58.337 59.018 -0.055 0.000 1.167 206 C CB -1.225 26.422 27.740 -0.155 0.000 1.444 206 C HN 0.330 nan 8.230 nan 0.000 0.577 207 E N 1.296 121.504 120.200 0.012 0.000 2.158 207 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 207 E C 2.233 178.860 176.600 0.046 0.000 0.982 207 E CA 1.056 57.473 56.400 0.030 0.000 0.823 207 E CB -0.016 29.699 29.700 0.025 0.000 0.766 207 E HN 0.777 nan 8.360 nan 0.000 0.468 208 A N 1.428 124.268 122.820 0.032 0.000 1.897 208 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 208 A C 2.206 179.844 177.584 0.089 0.000 1.181 208 A CA 0.732 52.795 52.037 0.044 0.000 0.620 208 A CB -0.454 18.547 19.000 0.002 0.000 0.821 208 A HN 0.187 nan 8.150 nan 0.000 0.443 209 L N 0.016 121.268 121.223 0.048 0.000 2.046 209 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 209 L C 2.440 179.463 176.870 0.256 0.000 1.077 209 L CA 1.846 56.735 54.840 0.081 0.000 0.747 209 L CB -0.569 41.479 42.059 -0.019 0.000 0.896 209 L HN 0.335 nan 8.230 nan 0.000 0.432 210 R N -0.860 119.742 120.500 0.169 0.000 2.081 210 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 210 R C 2.228 178.654 176.300 0.210 0.000 1.131 210 R CA 1.253 57.469 56.100 0.193 0.000 0.960 210 R CB -0.596 29.769 30.300 0.108 0.000 0.856 210 R HN 0.509 nan 8.270 nan 0.000 0.436 211 A N 0.513 123.434 122.820 0.168 0.000 1.873 211 A HA -0.204 4.116 4.320 -0.001 0.000 0.215 211 A C 1.930 179.614 177.584 0.168 0.000 1.186 211 A CA 1.193 53.305 52.037 0.126 0.000 0.616 211 A CB -0.931 18.123 19.000 0.089 0.000 0.823 211 A HN 0.643 nan 8.150 nan 0.000 0.442 212 W N -0.737 120.577 121.300 0.023 0.000 2.338 212 W HA -0.274 4.385 4.660 -0.002 0.000 0.304 212 W C 1.944 178.523 176.519 0.100 0.000 1.212 212 W CA 2.116 59.477 57.345 0.027 0.000 1.264 212 W CB -0.435 29.039 29.460 0.025 0.000 1.142 212 W HN 0.434 nan 8.180 nan 0.000 0.512 213 Y N 1.697 122.117 120.300 0.200 0.000 2.200 213 Y HA -0.154 4.395 4.550 -0.001 0.000 0.290 213 Y C 2.363 178.143 175.900 -0.201 0.000 1.137 213 Y CA 2.367 60.386 58.100 -0.134 0.000 1.163 213 Y CB -0.814 37.752 38.460 0.176 0.000 0.988 213 Y HN -0.081 nan 8.280 nan 0.000 0.518 214 K N -0.237 120.102 120.400 -0.103 0.000 2.063 214 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 214 K C 2.293 178.754 176.600 -0.232 0.000 1.048 214 K CA 1.684 57.864 56.287 -0.179 0.000 0.928 214 K CB -0.155 32.313 32.500 -0.054 0.000 0.713 214 K HN 0.224 nan 8.250 nan 0.000 0.442 215 R N -0.121 120.254 120.500 -0.208 0.000 2.080 215 R HA -0.124 4.215 4.340 -0.001 0.000 0.236 215 R C 2.263 178.372 176.300 -0.318 0.000 1.137 215 R CA 1.619 57.581 56.100 -0.230 0.000 0.943 215 R CB -0.303 29.870 30.300 -0.212 0.000 0.846 215 R HN 0.192 nan 8.270 nan 0.000 0.431 216 M N 0.825 120.124 119.600 -0.502 0.000 2.149 216 M HA -0.201 4.278 4.480 -0.001 0.000 0.261 216 M C 1.979 178.036 176.300 -0.406 0.000 1.064 216 M CA 1.618 56.620 55.300 -0.497 0.000 1.102 216 M CB -0.937 31.210 32.600 -0.756 0.000 1.369 216 M HN 0.217 nan 8.290 nan 0.000 0.408 217 Q N -0.355 119.143 119.800 -0.503 0.000 2.439 217 Q HA -0.171 4.169 4.340 -0.001 0.000 0.211 217 Q C 1.716 177.558 176.000 -0.262 0.000 0.978 217 Q CA 0.777 56.327 55.803 -0.422 0.000 0.897 217 Q CB 0.078 28.524 28.738 -0.487 0.000 0.956 217 Q HN 0.539 nan 8.270 nan 0.000 0.483 218 Q N -0.274 119.387 119.800 -0.233 0.000 2.391 218 Q HA 0.098 4.438 4.340 -0.001 0.000 0.211 218 Q C 0.118 176.021 176.000 -0.161 0.000 0.908 218 Q CA 0.233 55.934 55.803 -0.170 0.000 0.920 218 Q CB 0.401 29.053 28.738 -0.144 0.000 1.056 218 Q HN 0.269 nan 8.270 nan 0.000 0.523 219 R N 1.926 122.311 120.500 -0.193 0.000 2.537 219 R HA -0.043 4.297 4.340 -0.001 0.000 0.281 219 R C -1.599 174.601 176.300 -0.166 0.000 0.988 219 R CA -0.867 55.109 56.100 -0.206 0.000 1.077 219 R CB -0.089 30.031 30.300 -0.299 0.000 0.932 219 R HN -0.040 nan 8.270 nan 0.000 0.409 220 P HA -0.239 nan 4.420 nan 0.000 0.216 220 P C 1.264 178.506 177.300 -0.097 0.000 1.150 220 P CA 1.610 64.645 63.100 -0.108 0.000 0.843 220 P CB 0.138 31.781 31.700 -0.095 0.000 0.787 221 S N -1.273 114.361 115.700 -0.111 0.000 2.368 221 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 221 S C 1.973 176.538 174.600 -0.058 0.000 1.030 221 S CA 1.692 59.849 58.200 -0.071 0.000 0.999 221 S CB -1.706 61.453 63.200 -0.068 0.000 0.844 221 S HN -0.022 nan 8.310 nan 0.000 0.459 222 V N 2.328 122.192 119.914 -0.083 0.000 2.302 222 V HA -0.039 4.080 4.120 -0.001 0.000 0.243 222 V C 2.732 178.773 176.094 -0.090 0.000 1.036 222 V CA 1.949 64.205 62.300 -0.074 0.000 1.020 222 V CB -0.850 30.910 31.823 -0.105 0.000 0.657 222 V HN 0.504 nan 8.190 nan 0.000 0.453 223 K N 0.602 120.936 120.400 -0.110 0.000 2.063 223 K HA -0.265 4.055 4.320 -0.001 0.000 0.208 223 K C 2.230 178.782 176.600 -0.080 0.000 1.048 223 K CA 1.928 58.153 56.287 -0.103 0.000 0.928 223 K CB -0.192 32.245 32.500 -0.106 0.000 0.713 223 K HN 0.394 nan 8.250 nan 0.000 0.442 224 K N 0.613 120.970 120.400 -0.072 0.000 1.969 224 K HA -0.218 4.101 4.320 -0.001 0.000 0.216 224 K C 2.153 178.715 176.600 -0.063 0.000 1.048 224 K CA 1.799 58.049 56.287 -0.062 0.000 0.948 224 K CB -0.409 32.059 32.500 -0.054 0.000 0.726 224 K HN 0.171 nan 8.250 nan 0.000 0.442 225 L N 1.629 122.815 121.223 -0.061 0.000 2.034 225 L HA -0.186 4.154 4.340 -0.001 0.000 0.217 225 L C 0.951 177.785 176.870 -0.061 0.000 1.077 225 L CA 1.574 56.376 54.840 -0.063 0.000 0.769 225 L CB -0.334 41.698 42.059 -0.046 0.000 0.890 225 L HN 0.193 nan 8.230 nan 0.000 0.435 226 L N 0.000 121.189 121.223 -0.057 0.000 2.949 226 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 226 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 226 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502