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 2v63_1_H DATA FIRST_RESID 9 DATA SEQUENCE AGAGFKAGVK DYRLTYYTPD YVVRDTDILA AFRMTPQPGV PPEECGAAVA DATA SEQUENCE AESSTGTWTT VWTDGLTSLD RYKGRCYDIE PVPGEDNQYI AYVAYXIDLF DATA SEQUENCE EEGSVTNMFT SIVGNVFGFK ALRALRLEDL RIPPAYVKTF VGXPHGIQVE DATA SEQUENCE RDKLNKYGRG LLGCTIKPKL GLSAKNYGRA VYECLRGGLD FTXDDENVNS DATA SEQUENCE QPFMRWRDRF LFVAEAIYKA QAETGEVKGH YLNATAGTCE EMMKRAVXAK DATA SEQUENCE ELGVPIIMHD YLTGGFTANT SLAIYCRDNG LLLHIHRAMH AVIDRQRNHG DATA SEQUENCE IHFRVLAKAL RMSGGDHLHS GTAVGKLEGE REVTLGFVDL MRDDYVEKDR DATA SEQUENCE SRGIYFTQDW XSMPGVMPVA SGGIHVWHMP ALVEIFGDDA CLQFGGGTLG DATA SEQUENCE HPWGNAPGAA ANRVALEACT QARNEGRDLA REGGDVIRSA CKWSPELAAA DATA SEQUENCE CEVWKEIKFE FDTIDK 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.008 0.000 1.274 9 A CA 0.000 52.039 52.037 0.003 0.000 0.836 9 A CB 0.000 19.001 19.000 0.001 0.000 0.831 10 G N 0.651 109.459 108.800 0.014 0.000 2.483 10 G HA2 0.708 4.669 3.960 0.001 0.000 0.248 10 G HA3 0.708 4.669 3.960 0.001 0.000 0.248 10 G C 0.176 175.092 174.900 0.026 0.000 1.248 10 G CA 0.481 45.596 45.100 0.024 0.000 0.838 10 G HN 2.046 nan 8.290 nan 0.000 0.566 11 A N 0.573 123.415 122.820 0.037 0.000 2.423 11 A HA 0.889 5.209 4.320 0.001 0.000 0.304 11 A C 0.504 178.127 177.584 0.065 0.000 1.104 11 A CA -0.066 51.994 52.037 0.038 0.000 0.757 11 A CB 1.352 20.369 19.000 0.028 0.000 1.313 11 A HN 1.502 nan 8.150 nan 0.000 0.423 12 G N -0.388 108.447 108.800 0.059 0.000 2.554 12 G HA2 0.406 4.366 3.960 0.001 0.000 0.238 12 G HA3 0.406 4.366 3.960 0.001 0.000 0.238 12 G C -0.189 174.796 174.900 0.142 0.000 1.259 12 G CA -0.151 45.001 45.100 0.087 0.000 0.843 12 G HN 0.919 nan 8.290 nan 0.000 0.582 13 F N 1.729 121.701 119.950 0.036 0.000 2.504 13 F HA 0.390 4.917 4.527 0.001 0.000 0.369 13 F C 0.484 176.300 175.800 0.027 0.000 1.082 13 F CA -0.678 57.353 58.000 0.053 0.000 1.216 13 F CB 0.852 39.914 39.000 0.103 0.000 1.108 13 F HN 0.254 nan 8.300 nan 0.000 0.554 14 K N 6.430 126.569 120.400 -0.435 0.000 2.483 14 K HA 0.619 4.939 4.320 0.001 0.000 0.256 14 K C -0.807 175.367 176.600 -0.710 0.000 0.961 14 K CA -0.679 55.281 56.287 -0.544 0.000 0.873 14 K CB 1.110 33.477 32.500 -0.222 0.000 1.107 14 K HN 0.844 nan 8.250 nan 0.000 0.432 15 A N 2.578 124.838 122.820 -0.934 0.000 2.425 15 A HA 0.614 4.935 4.320 0.001 0.000 0.242 15 A C 0.472 177.919 177.584 -0.228 0.000 1.077 15 A CA 0.871 52.596 52.037 -0.519 0.000 0.781 15 A CB 0.105 18.908 19.000 -0.328 0.000 1.020 15 A HN 0.998 nan 8.150 nan 0.000 0.494 16 G N -1.037 107.685 108.800 -0.129 0.000 2.381 16 G HA2 0.324 4.285 3.960 0.001 0.000 0.672 16 G HA3 0.324 4.285 3.960 0.001 0.000 0.672 16 G C -0.992 173.846 174.900 -0.103 0.000 1.324 16 G CA -0.420 44.622 45.100 -0.096 0.000 0.975 16 G HN 1.432 nan 8.290 nan 0.000 0.593 17 V N 1.509 121.388 119.914 -0.057 0.000 2.465 17 V HA 0.680 4.800 4.120 0.001 0.000 0.279 17 V C 0.635 176.698 176.094 -0.052 0.000 1.045 17 V CA 0.447 62.717 62.300 -0.050 0.000 0.938 17 V CB 1.205 33.066 31.823 0.064 0.000 0.986 17 V HN 1.066 nan 8.190 nan 0.000 0.467 18 K N 1.899 122.247 120.400 -0.087 0.000 2.433 18 K HA 0.628 4.949 4.320 0.001 0.000 0.252 18 K C -1.354 175.181 176.600 -0.108 0.000 1.015 18 K CA -1.078 55.168 56.287 -0.069 0.000 0.860 18 K CB 1.687 34.158 32.500 -0.048 0.000 1.359 18 K HN 0.322 nan 8.250 nan 0.000 0.452 19 D N 1.047 121.417 120.400 -0.050 0.000 2.455 19 D HA 0.018 4.658 4.640 0.001 0.000 0.241 19 D C 0.558 176.867 176.300 0.015 0.000 1.138 19 D CA 0.224 54.211 54.000 -0.022 0.000 0.877 19 D CB 0.208 41.027 40.800 0.031 0.000 1.187 19 D HN 0.451 nan 8.370 nan 0.000 0.451 20 Y N 1.524 121.881 120.300 0.095 0.000 2.207 20 Y HA -0.231 4.319 4.550 0.001 0.000 0.287 20 Y C 2.415 178.437 175.900 0.203 0.000 1.156 20 Y CA 1.326 59.523 58.100 0.161 0.000 1.182 20 Y CB -0.278 38.212 38.460 0.050 0.000 0.979 20 Y HN 0.471 nan 8.280 nan 0.000 0.521 21 R N 0.508 121.171 120.500 0.272 0.000 2.200 21 R HA -0.146 4.194 4.340 0.001 0.000 0.234 21 R C 1.692 178.108 176.300 0.194 0.000 1.127 21 R CA 1.603 57.836 56.100 0.222 0.000 0.989 21 R CB -1.074 29.289 30.300 0.104 0.000 0.869 21 R HN 0.368 nan 8.270 nan 0.000 0.459 22 L N 0.754 122.056 121.223 0.133 0.000 2.191 22 L HA -0.091 4.250 4.340 0.001 0.000 0.212 22 L C 1.595 178.476 176.870 0.018 0.000 1.103 22 L CA 1.598 56.480 54.840 0.069 0.000 0.769 22 L CB -0.227 41.855 42.059 0.039 0.000 0.908 22 L HN 0.323 nan 8.230 nan 0.000 0.438 23 T N -3.154 111.401 114.554 0.001 0.000 2.999 23 T HA 0.045 4.396 4.350 0.001 0.000 0.247 23 T C 1.005 175.489 174.700 -0.359 0.000 1.012 23 T CA 0.297 62.244 62.100 -0.255 0.000 1.048 23 T CB 0.146 68.716 68.868 -0.496 0.000 1.020 23 T HN 0.132 nan 8.240 nan 0.000 0.478 24 Y N -0.397 119.947 120.300 0.073 0.000 2.481 24 Y HA 0.415 4.966 4.550 0.001 0.000 0.247 24 Y C 0.008 175.958 175.900 0.083 0.000 1.151 24 Y CA -1.192 56.934 58.100 0.043 0.000 1.238 24 Y CB 0.475 38.959 38.460 0.039 0.000 1.179 24 Y HN 0.169 nan 8.280 nan 0.000 0.524 25 Y N 2.186 122.536 120.300 0.084 0.000 2.434 25 Y HA 0.419 4.969 4.550 0.001 0.000 0.341 25 Y C 0.010 175.929 175.900 0.032 0.000 0.965 25 Y CA -1.407 56.722 58.100 0.048 0.000 1.205 25 Y CB 0.721 39.204 38.460 0.037 0.000 1.121 25 Y HN 0.030 nan 8.280 nan 0.000 0.507 26 T N 5.526 119.876 114.554 -0.341 0.000 3.317 26 T HA 0.281 4.632 4.350 0.001 0.000 0.361 26 T C -2.345 172.198 174.700 -0.261 0.000 1.499 26 T CA -1.836 60.105 62.100 -0.265 0.000 1.529 26 T CB 1.017 69.810 68.868 -0.124 0.000 0.997 26 T HN 0.461 nan 8.240 nan 0.000 0.624 27 P HA 0.043 nan 4.420 nan 0.000 0.230 27 P C 0.235 177.501 177.300 -0.057 0.000 1.158 27 P CA 0.754 63.679 63.100 -0.293 0.000 0.769 27 P CB 0.236 31.723 31.700 -0.356 0.000 0.807 28 D N -2.029 118.347 120.400 -0.040 0.000 2.369 28 D HA 0.008 4.649 4.640 0.001 0.000 0.211 28 D C 0.369 176.690 176.300 0.035 0.000 1.077 28 D CA -0.346 53.653 54.000 -0.001 0.000 0.842 28 D CB -0.514 40.276 40.800 -0.017 0.000 0.947 28 D HN 0.180 nan 8.370 nan 0.000 0.509 29 Y N 1.852 122.115 120.300 -0.062 0.000 2.526 29 Y HA 0.117 4.667 4.550 0.001 0.000 0.330 29 Y C -0.158 175.673 175.900 -0.116 0.000 1.156 29 Y CA -0.182 57.869 58.100 -0.083 0.000 1.419 29 Y CB 0.577 38.991 38.460 -0.077 0.000 1.250 29 Y HN -0.329 nan 8.280 nan 0.000 0.540 30 V N 8.621 128.115 119.914 -0.699 0.000 2.364 30 V HA 0.203 4.324 4.120 0.001 0.000 0.272 30 V C -0.256 175.197 176.094 -1.068 0.000 1.036 30 V CA -0.812 61.095 62.300 -0.655 0.000 0.880 30 V CB 0.726 32.324 31.823 -0.375 0.000 0.991 30 V HN 0.744 nan 8.190 nan 0.000 0.460 31 V N 4.338 123.751 119.914 -0.835 0.000 2.763 31 V HA 0.365 4.485 4.120 0.001 0.000 0.306 31 V C 0.463 176.326 176.094 -0.385 0.000 1.059 31 V CA -0.439 61.473 62.300 -0.648 0.000 1.138 31 V CB 0.096 31.630 31.823 -0.483 0.000 0.940 31 V HN 0.833 nan 8.190 nan 0.000 0.489 32 R N 2.680 123.047 120.500 -0.222 0.000 2.500 32 R HA 0.329 4.670 4.340 0.001 0.000 0.277 32 R C 0.198 176.450 176.300 -0.081 0.000 1.026 32 R CA -0.613 55.414 56.100 -0.121 0.000 1.058 32 R CB 0.791 31.066 30.300 -0.041 0.000 1.078 32 R HN 0.765 nan 8.270 nan 0.000 0.509 33 D N 0.521 120.884 120.400 -0.061 0.000 2.371 33 D HA -0.087 4.554 4.640 0.001 0.000 0.221 33 D C 1.397 177.681 176.300 -0.026 0.000 0.986 33 D CA 1.284 55.258 54.000 -0.043 0.000 0.899 33 D CB 0.161 40.944 40.800 -0.029 0.000 0.902 33 D HN 0.626 nan 8.370 nan 0.000 0.530 34 T N -2.806 111.741 114.554 -0.011 0.000 3.060 34 T HA 0.037 4.387 4.350 0.001 0.000 0.249 34 T C 0.523 175.232 174.700 0.014 0.000 1.079 34 T CA -0.499 61.608 62.100 0.012 0.000 1.013 34 T CB 0.354 69.241 68.868 0.032 0.000 0.975 34 T HN -0.244 nan 8.240 nan 0.000 0.518 35 D N 1.758 122.163 120.400 0.008 0.000 2.414 35 D HA 0.320 4.960 4.640 0.001 0.000 0.242 35 D C -0.201 176.088 176.300 -0.017 0.000 1.129 35 D CA -0.365 53.658 54.000 0.039 0.000 0.885 35 D CB 0.627 41.458 40.800 0.052 0.000 1.198 35 D HN 0.201 nan 8.370 nan 0.000 0.437 36 I N 2.340 122.921 120.570 0.019 0.000 2.371 36 I HA 0.136 4.306 4.170 0.001 0.000 0.290 36 I C 0.068 176.214 176.117 0.048 0.000 1.028 36 I CA -0.083 61.164 61.300 -0.088 0.000 1.345 36 I CB 0.490 38.300 38.000 -0.316 0.000 1.407 36 I HN 0.066 nan 8.210 nan 0.000 0.501 37 L N 6.167 127.289 121.223 -0.168 0.000 2.334 37 L HA 0.890 5.230 4.340 0.001 0.000 0.276 37 L C -0.117 176.603 176.870 -0.251 0.000 1.014 37 L CA -0.768 53.964 54.840 -0.180 0.000 0.815 37 L CB 1.623 43.382 42.059 -0.500 0.000 1.268 37 L HN 0.661 nan 8.230 nan 0.000 0.428 38 A N 1.968 124.842 122.820 0.089 0.000 2.371 38 A HA 0.879 5.200 4.320 0.001 0.000 0.311 38 A C -0.766 176.878 177.584 0.102 0.000 1.068 38 A CA -0.544 51.502 52.037 0.016 0.000 0.744 38 A CB 1.756 20.725 19.000 -0.051 0.000 1.239 38 A HN 0.746 nan 8.150 nan 0.000 0.435 39 A N 1.794 124.563 122.820 -0.086 0.000 2.267 39 A HA 0.722 5.043 4.320 0.001 0.000 0.315 39 A C -1.168 176.066 177.584 -0.583 0.000 1.297 39 A CA -0.273 51.484 52.037 -0.466 0.000 0.865 39 A CB -0.173 18.370 19.000 -0.761 0.000 1.165 39 A HN 0.623 nan 8.150 nan 0.000 0.513 40 F N 1.584 121.334 119.950 -0.334 0.000 2.427 40 F HA 0.455 4.982 4.527 0.001 0.000 0.346 40 F C 0.954 176.608 175.800 -0.245 0.000 1.120 40 F CA -0.334 57.512 58.000 -0.257 0.000 1.033 40 F CB 1.600 40.462 39.000 -0.231 0.000 1.126 40 F HN 0.610 nan 8.300 nan 0.000 0.462 41 R N 5.310 125.800 120.500 -0.015 0.000 2.210 41 R HA 0.418 4.759 4.340 0.001 0.000 0.338 41 R C -0.922 175.397 176.300 0.031 0.000 1.062 41 R CA -0.231 55.869 56.100 0.001 0.000 0.902 41 R CB 0.466 30.767 30.300 0.002 0.000 1.050 41 R HN 0.842 nan 8.270 nan 0.000 0.461 42 M N 3.739 123.365 119.600 0.045 0.000 2.294 42 M HA 0.290 4.770 4.480 0.001 0.000 0.335 42 M C -1.180 175.175 176.300 0.091 0.000 1.079 42 M CA -0.272 55.044 55.300 0.026 0.000 0.982 42 M CB 2.180 34.778 32.600 -0.003 0.000 1.651 42 M HN 0.454 nan 8.290 nan 0.000 0.437 43 T N 6.155 120.747 114.554 0.065 0.000 2.977 43 T HA 0.456 4.806 4.350 0.001 0.000 0.346 43 T C -2.654 172.090 174.700 0.073 0.000 1.140 43 T CA -1.164 60.988 62.100 0.087 0.000 1.040 43 T CB 0.636 69.546 68.868 0.069 0.000 1.046 43 T HN 0.415 nan 8.240 nan 0.000 0.494 44 P HA 0.164 nan 4.420 nan 0.000 0.274 44 P C 0.130 177.460 177.300 0.050 0.000 1.231 44 P CA -0.623 62.505 63.100 0.046 0.000 0.790 44 P CB 0.584 32.301 31.700 0.028 0.000 0.951 45 Q N 2.014 121.835 119.800 0.035 0.000 2.454 45 Q HA 0.140 4.480 4.340 0.001 0.000 0.247 45 Q C -1.987 174.032 176.000 0.032 0.000 1.028 45 Q CA -1.249 54.574 55.803 0.033 0.000 0.910 45 Q CB -0.799 27.957 28.738 0.030 0.000 1.276 45 Q HN 0.334 nan 8.270 nan 0.000 0.489 46 P HA -0.031 nan 4.420 nan 0.000 0.264 46 P C 0.503 177.816 177.300 0.021 0.000 1.183 46 P CA 1.070 64.186 63.100 0.027 0.000 0.763 46 P CB 0.251 31.964 31.700 0.022 0.000 0.807 47 G N 1.247 110.058 108.800 0.018 0.000 2.176 47 G HA2 -0.203 3.758 3.960 0.001 0.000 0.253 47 G HA3 -0.203 3.758 3.960 0.001 0.000 0.253 47 G C -0.051 174.852 174.900 0.004 0.000 0.979 47 G CA -0.122 44.984 45.100 0.011 0.000 0.641 47 G HN 0.530 nan 8.290 nan 0.000 0.530 48 V N 2.443 122.357 119.914 0.002 0.000 2.333 48 V HA 0.457 4.577 4.120 0.001 0.000 0.274 48 V C -1.569 174.493 176.094 -0.053 0.000 1.028 48 V CA -1.610 60.681 62.300 -0.014 0.000 0.851 48 V CB 1.429 33.249 31.823 -0.004 0.000 1.000 48 V HN 0.132 nan 8.190 nan 0.000 0.456 49 P HA 0.189 nan 4.420 nan 0.000 0.269 49 P C -2.090 175.068 177.300 -0.236 0.000 1.209 49 P CA -1.277 61.738 63.100 -0.142 0.000 0.776 49 P CB 0.231 31.853 31.700 -0.130 0.000 0.876 50 P HA -0.180 nan 4.420 nan 0.000 0.216 50 P C 1.041 178.077 177.300 -0.440 0.000 1.150 50 P CA 1.483 64.245 63.100 -0.564 0.000 0.837 50 P CB 0.078 31.151 31.700 -1.045 0.000 0.786 51 E N -0.514 119.405 120.200 -0.469 0.000 2.106 51 E HA -0.199 4.151 4.350 0.001 0.000 0.192 51 E C 2.022 178.378 176.600 -0.406 0.000 0.984 51 E CA 1.078 57.080 56.400 -0.662 0.000 0.806 51 E CB -0.628 28.531 29.700 -0.902 0.000 0.750 51 E HN 0.256 nan 8.360 nan 0.000 0.458 52 E N 0.002 120.054 120.200 -0.246 0.000 2.107 52 E HA -0.126 4.225 4.350 0.001 0.000 0.191 52 E C 1.871 178.399 176.600 -0.120 0.000 0.982 52 E CA 0.908 57.247 56.400 -0.100 0.000 0.809 52 E CB -0.518 29.162 29.700 -0.034 0.000 0.756 52 E HN 0.289 nan 8.360 nan 0.000 0.459 53 C N -0.316 118.878 119.300 -0.177 0.000 2.432 53 C HA 0.045 4.505 4.460 0.001 0.000 0.277 53 C C 2.683 177.504 174.990 -0.281 0.000 1.249 53 C CA 1.405 60.298 59.018 -0.209 0.000 1.725 53 C CB -1.382 26.249 27.740 -0.182 0.000 2.028 53 C HN 0.646 nan 8.230 nan 0.000 0.477 54 G N -0.118 108.531 108.800 -0.252 0.000 2.418 54 G HA2 -0.066 3.894 3.960 0.001 0.000 0.217 54 G HA3 -0.066 3.894 3.960 0.001 0.000 0.217 54 G C 1.949 176.729 174.900 -0.200 0.000 1.158 54 G CA 1.096 46.064 45.100 -0.220 0.000 0.771 54 G HN 0.721 nan 8.290 nan 0.000 0.545 55 A N 1.111 123.851 122.820 -0.133 0.000 1.933 55 A HA 0.281 4.601 4.320 0.001 0.000 0.218 55 A C 2.804 180.194 177.584 -0.325 0.000 1.175 55 A CA 2.193 54.204 52.037 -0.044 0.000 0.628 55 A CB -0.721 18.359 19.000 0.132 0.000 0.814 55 A HN 0.763 nan 8.150 nan 0.000 0.444 56 A N -0.539 121.958 122.820 -0.539 0.000 1.902 56 A HA 0.005 4.326 4.320 0.001 0.000 0.217 56 A C 2.229 179.209 177.584 -1.007 0.000 1.181 56 A CA 1.769 53.116 52.037 -1.149 0.000 0.623 56 A CB -0.923 17.534 19.000 -0.905 0.000 0.818 56 A HN 0.378 nan 8.150 nan 0.000 0.443 57 V N -0.095 119.372 119.914 -0.745 0.000 2.295 57 V HA -0.254 3.866 4.120 0.001 0.000 0.246 57 V C 3.071 178.840 176.094 -0.541 0.000 1.049 57 V CA 1.978 63.838 62.300 -0.733 0.000 1.024 57 V CB -1.283 30.042 31.823 -0.829 0.000 0.648 57 V HN 0.619 nan 8.190 nan 0.000 0.447 58 A N -0.021 122.551 122.820 -0.414 0.000 1.883 58 A HA -0.147 4.173 4.320 0.001 0.000 0.217 58 A C 2.429 179.798 177.584 -0.358 0.000 1.186 58 A CA 2.284 54.158 52.037 -0.271 0.000 0.624 58 A CB -0.846 18.072 19.000 -0.138 0.000 0.822 58 A HN 0.575 nan 8.150 nan 0.000 0.444 59 A N -0.542 121.851 122.820 -0.711 0.000 1.858 59 A HA -0.135 4.185 4.320 0.001 0.000 0.216 59 A C 1.877 179.124 177.584 -0.561 0.000 1.190 59 A CA 1.578 52.930 52.037 -1.141 0.000 0.617 59 A CB -0.404 17.796 19.000 -1.333 0.000 0.827 59 A HN 0.479 nan 8.150 nan 0.000 0.443 60 E N 0.295 120.177 120.200 -0.529 0.000 2.481 60 E HA -0.031 4.320 4.350 0.001 0.000 0.195 60 E C 1.522 178.034 176.600 -0.146 0.000 1.047 60 E CA 0.875 57.096 56.400 -0.297 0.000 0.867 60 E CB -0.043 29.392 29.700 -0.442 0.000 0.858 60 E HN 0.721 nan 8.360 nan 0.000 0.513 61 S N -0.778 114.847 115.700 -0.125 0.000 2.557 61 S HA 0.108 4.578 4.470 0.001 0.000 0.223 61 S C 1.466 176.132 174.600 0.110 0.000 0.969 61 S CA 0.311 58.534 58.200 0.037 0.000 0.927 61 S CB 0.299 63.586 63.200 0.144 0.000 0.806 61 S HN 0.148 nan 8.310 nan 0.000 0.489 62 S N 1.559 117.292 115.700 0.055 0.000 4.238 62 S HA 0.171 4.641 4.470 0.001 0.000 0.167 62 S C 1.430 176.048 174.600 0.029 0.000 0.921 62 S CA 0.597 58.847 58.200 0.084 0.000 1.128 62 S CB -0.233 63.078 63.200 0.186 0.000 1.636 62 S HN 0.509 nan 8.310 nan 0.000 0.753 63 T N -1.047 113.542 114.554 0.058 0.000 2.958 63 T HA 0.474 4.825 4.350 0.001 0.000 0.256 63 T C 0.863 175.611 174.700 0.079 0.000 0.983 63 T CA 0.407 62.555 62.100 0.080 0.000 0.924 63 T CB 0.022 68.991 68.868 0.168 0.000 1.136 63 T HN 0.718 nan 8.240 nan 0.000 0.506 64 G N 0.288 109.102 108.800 0.022 0.000 2.462 64 G HA2 0.562 4.523 3.960 0.001 0.000 0.319 64 G HA3 0.562 4.523 3.960 0.001 0.000 0.319 64 G C -0.847 174.106 174.900 0.088 0.000 1.171 64 G CA -0.249 44.889 45.100 0.064 0.000 0.920 64 G HN 0.288 nan 8.290 nan 0.000 0.499 65 T N -1.072 113.569 114.554 0.144 0.000 2.645 65 T HA 0.419 4.769 4.350 0.001 0.000 0.273 65 T C 0.626 175.463 174.700 0.228 0.000 0.960 65 T CA -0.455 61.775 62.100 0.217 0.000 1.051 65 T CB 0.782 69.728 68.868 0.130 0.000 1.366 65 T HN 0.680 nan 8.240 nan 0.000 0.536 66 W N 0.729 122.127 121.300 0.162 0.000 2.800 66 W HA 0.298 4.958 4.660 0.001 0.000 0.249 66 W C 0.290 176.788 176.519 -0.035 0.000 1.294 66 W CA 0.437 57.833 57.345 0.086 0.000 1.402 66 W CB -0.949 28.582 29.460 0.119 0.000 1.126 66 W HN 0.536 nan 8.180 nan 0.000 0.652 67 T N 0.870 114.980 114.554 -0.740 0.000 2.883 67 T HA 0.331 4.682 4.350 0.001 0.000 0.301 67 T C -0.480 173.997 174.700 -0.372 0.000 1.158 67 T CA -0.321 61.364 62.100 -0.692 0.000 1.007 67 T CB 1.854 69.939 68.868 -1.306 0.000 1.186 67 T HN -0.217 nan 8.240 nan 0.000 0.499 68 T N 2.610 117.056 114.554 -0.181 0.000 2.870 68 T HA 0.457 4.807 4.350 0.001 0.000 0.300 68 T C 0.221 174.987 174.700 0.110 0.000 0.989 68 T CA -0.357 61.743 62.100 0.000 0.000 1.139 68 T CB 0.178 69.088 68.868 0.070 0.000 0.920 68 T HN 0.668 nan 8.240 nan 0.000 0.537 69 V N 2.966 122.901 119.914 0.035 0.000 2.581 69 V HA 0.496 4.617 4.120 0.001 0.000 0.303 69 V C 1.163 177.092 176.094 -0.275 0.000 1.041 69 V CA -1.151 61.083 62.300 -0.111 0.000 0.907 69 V CB 1.354 33.028 31.823 -0.250 0.000 0.994 69 V HN 1.043 nan 8.190 nan 0.000 0.442 70 W N 2.331 123.175 121.300 -0.760 0.000 2.425 70 W HA -0.088 4.572 4.660 0.001 0.000 0.277 70 W C 1.491 177.768 176.519 -0.403 0.000 1.231 70 W CA 1.471 58.205 57.345 -1.019 0.000 1.248 70 W CB -1.704 26.868 29.460 -1.480 0.000 1.117 70 W HN 0.759 nan 8.180 nan 0.000 0.568 71 T N -0.971 112.915 114.554 -1.113 0.000 2.929 71 T HA -0.217 4.133 4.350 0.001 0.000 0.271 71 T C 1.135 175.599 174.700 -0.392 0.000 1.085 71 T CA 1.595 63.111 62.100 -0.974 0.000 1.125 71 T CB -0.625 67.606 68.868 -1.063 0.000 0.874 71 T HN -0.086 nan 8.240 nan 0.000 0.494 72 D N 2.098 122.343 120.400 -0.258 0.000 2.158 72 D HA -0.060 4.580 4.640 0.001 0.000 0.197 72 D C 2.335 178.609 176.300 -0.043 0.000 0.995 72 D CA 1.477 55.414 54.000 -0.104 0.000 0.846 72 D CB -0.937 39.839 40.800 -0.040 0.000 0.941 72 D HN 0.608 nan 8.370 nan 0.000 0.456 73 G N 0.044 108.835 108.800 -0.014 0.000 2.509 73 G HA2 -0.136 3.824 3.960 0.001 0.000 0.218 73 G HA3 -0.136 3.824 3.960 0.001 0.000 0.218 73 G C 1.604 176.528 174.900 0.040 0.000 1.124 73 G CA 0.056 45.182 45.100 0.043 0.000 0.776 73 G HN 0.281 nan 8.290 nan 0.000 0.547 74 L N -0.314 120.915 121.223 0.010 0.000 2.418 74 L HA 0.163 4.504 4.340 0.001 0.000 0.218 74 L C 1.705 178.583 176.870 0.012 0.000 1.125 74 L CA 0.431 55.281 54.840 0.016 0.000 0.835 74 L CB 0.008 42.061 42.059 -0.010 0.000 0.953 74 L HN 0.204 nan 8.230 nan 0.000 0.454 75 T N -2.313 112.247 114.554 0.010 0.000 2.762 75 T HA 0.291 4.641 4.350 0.001 0.000 0.272 75 T C -0.386 174.365 174.700 0.085 0.000 0.982 75 T CA -0.461 61.676 62.100 0.061 0.000 1.013 75 T CB 1.943 70.837 68.868 0.045 0.000 1.309 75 T HN -0.121 nan 8.240 nan 0.000 0.572 76 S N 1.689 117.481 115.700 0.154 0.000 2.532 76 S HA 0.346 4.817 4.470 0.001 0.000 0.318 76 S C 0.959 175.614 174.600 0.092 0.000 1.083 76 S CA -0.724 57.520 58.200 0.072 0.000 1.131 76 S CB 0.247 63.444 63.200 -0.006 0.000 0.973 76 S HN 0.578 nan 8.310 nan 0.000 0.468 77 L N 4.418 125.673 121.223 0.053 0.000 2.042 77 L HA -0.041 4.300 4.340 0.001 0.000 0.210 77 L C 1.781 178.631 176.870 -0.034 0.000 1.076 77 L CA 2.011 56.872 54.840 0.034 0.000 0.749 77 L CB -0.546 41.498 42.059 -0.025 0.000 0.893 77 L HN 0.605 nan 8.230 nan 0.000 0.432 78 D N -1.008 119.346 120.400 -0.077 0.000 2.158 78 D HA -0.249 4.391 4.640 0.001 0.000 0.197 78 D C 2.313 178.524 176.300 -0.147 0.000 0.995 78 D CA 1.168 55.100 54.000 -0.112 0.000 0.846 78 D CB -0.121 40.625 40.800 -0.091 0.000 0.941 78 D HN 0.338 nan 8.370 nan 0.000 0.456 79 R N -0.968 119.404 120.500 -0.214 0.000 2.090 79 R HA -0.101 4.239 4.340 0.001 0.000 0.228 79 R C 1.378 177.394 176.300 -0.474 0.000 1.110 79 R CA 1.005 56.849 56.100 -0.425 0.000 0.973 79 R CB 0.072 29.949 30.300 -0.706 0.000 0.869 79 R HN 0.226 nan 8.270 nan 0.000 0.440 80 Y N 0.384 120.664 120.300 -0.033 0.000 2.483 80 Y HA 0.153 4.703 4.550 0.001 0.000 0.258 80 Y C 0.120 176.015 175.900 -0.008 0.000 1.083 80 Y CA -0.309 57.776 58.100 -0.024 0.000 1.283 80 Y CB 0.207 38.651 38.460 -0.028 0.000 1.178 80 Y HN -0.075 nan 8.280 nan 0.000 0.515 81 K N 1.310 121.775 120.400 0.109 0.000 2.436 81 K HA 0.304 4.624 4.320 0.001 0.000 0.275 81 K C 0.613 177.252 176.600 0.066 0.000 0.999 81 K CA 0.137 56.505 56.287 0.136 0.000 0.980 81 K CB 0.594 33.111 32.500 0.028 0.000 0.919 81 K HN 0.140 nan 8.250 nan 0.000 0.484 82 G N 2.531 111.399 108.800 0.114 0.000 2.527 82 G HA2 0.225 4.186 3.960 0.001 0.000 0.248 82 G HA3 0.225 4.186 3.960 0.001 0.000 0.248 82 G C -0.794 174.075 174.900 -0.053 0.000 1.231 82 G CA -0.880 44.158 45.100 -0.103 0.000 0.838 82 G HN 0.656 nan 8.290 nan 0.000 0.570 83 R N 0.196 120.588 120.500 -0.179 0.000 2.514 83 R HA 0.276 4.617 4.340 0.001 0.000 0.296 83 R C -1.049 175.268 176.300 0.028 0.000 1.012 83 R CA -0.638 55.401 56.100 -0.102 0.000 0.897 83 R CB 1.800 31.889 30.300 -0.352 0.000 1.184 83 R HN 0.538 nan 8.270 nan 0.000 0.440 84 C N 5.143 124.493 119.300 0.082 0.000 2.540 84 C HA 0.213 4.673 4.460 0.001 0.000 0.377 84 C C 1.007 176.093 174.990 0.159 0.000 1.274 84 C CA -0.367 58.727 59.018 0.127 0.000 1.718 84 C CB -1.132 26.711 27.740 0.171 0.000 2.391 84 C HN 0.987 nan 8.230 nan 0.000 0.565 85 Y N 2.057 122.431 120.300 0.123 0.000 2.445 85 Y HA 0.532 5.082 4.550 0.001 0.000 0.247 85 Y C 0.189 176.149 175.900 0.101 0.000 1.129 85 Y CA -0.428 57.719 58.100 0.077 0.000 1.251 85 Y CB 0.045 38.613 38.460 0.180 0.000 1.176 85 Y HN 0.513 nan 8.280 nan 0.000 0.522 86 D N 0.517 120.828 120.400 -0.148 0.000 2.769 86 D HA 0.453 5.093 4.640 0.001 0.000 0.219 86 D C -1.685 174.713 176.300 0.164 0.000 1.245 86 D CA -0.373 53.624 54.000 -0.005 0.000 0.801 86 D CB 2.054 42.742 40.800 -0.186 0.000 1.598 86 D HN 0.175 nan 8.370 nan 0.000 0.485 87 I N 2.247 122.937 120.570 0.201 0.000 2.478 87 I HA 0.304 4.474 4.170 0.001 0.000 0.287 87 I C -0.279 175.969 176.117 0.218 0.000 1.042 87 I CA -0.587 60.830 61.300 0.196 0.000 1.067 87 I CB 1.947 40.000 38.000 0.088 0.000 1.233 87 I HN 0.136 nan 8.210 nan 0.000 0.431 88 E N 7.655 128.017 120.200 0.269 0.000 2.179 88 E HA 0.415 4.766 4.350 0.001 0.000 0.275 88 E C -2.448 174.292 176.600 0.234 0.000 0.945 88 E CA -1.865 54.677 56.400 0.235 0.000 0.792 88 E CB 1.851 31.707 29.700 0.260 0.000 1.125 88 E HN 0.259 nan 8.360 nan 0.000 0.397 89 P HA 0.080 nan 4.420 nan 0.000 0.277 89 P C -0.546 176.747 177.300 -0.011 0.000 1.240 89 P CA -0.383 62.753 63.100 0.060 0.000 0.798 89 P CB 0.912 32.642 31.700 0.051 0.000 0.979 90 V N 4.289 124.135 119.914 -0.114 0.000 2.350 90 V HA 0.224 4.345 4.120 0.001 0.000 0.276 90 V C -1.852 174.203 176.094 -0.064 0.000 1.028 90 V CA -1.883 60.378 62.300 -0.065 0.000 0.860 90 V CB 0.786 32.566 31.823 -0.072 0.000 0.990 90 V HN 0.569 nan 8.190 nan 0.000 0.453 91 P HA 0.176 nan 4.420 nan 0.000 0.263 91 P C 0.915 178.200 177.300 -0.025 0.000 1.195 91 P CA 1.055 64.140 63.100 -0.025 0.000 0.762 91 P CB 0.867 32.559 31.700 -0.013 0.000 0.799 92 G N 1.749 110.532 108.800 -0.027 0.000 2.175 92 G HA2 -0.163 3.797 3.960 0.001 0.000 0.244 92 G HA3 -0.163 3.797 3.960 0.001 0.000 0.244 92 G C -0.123 174.759 174.900 -0.031 0.000 0.982 92 G CA -0.247 44.841 45.100 -0.021 0.000 0.641 92 G HN 0.573 nan 8.290 nan 0.000 0.527 93 E N 0.202 120.368 120.200 -0.057 0.000 2.222 93 E HA 0.466 4.816 4.350 0.001 0.000 0.267 93 E C -0.058 176.474 176.600 -0.114 0.000 0.884 93 E CA -0.417 55.936 56.400 -0.078 0.000 0.764 93 E CB 1.545 31.188 29.700 -0.094 0.000 1.169 93 E HN 0.230 nan 8.360 nan 0.000 0.413 94 D N 0.782 121.128 120.400 -0.089 0.000 2.271 94 D HA -0.070 4.570 4.640 0.001 0.000 0.206 94 D C 0.802 177.029 176.300 -0.121 0.000 0.967 94 D CA 0.568 54.519 54.000 -0.082 0.000 0.867 94 D CB 0.253 41.033 40.800 -0.032 0.000 0.960 94 D HN 0.179 nan 8.370 nan 0.000 0.509 95 N N -0.043 118.575 118.700 -0.137 0.000 2.451 95 N HA 0.102 4.843 4.740 0.001 0.000 0.271 95 N C -1.249 174.164 175.510 -0.162 0.000 1.410 95 N CA -0.087 52.906 53.050 -0.095 0.000 0.884 95 N CB 0.416 38.914 38.487 0.018 0.000 1.332 95 N HN -0.048 nan 8.380 nan 0.000 0.498 96 Q N 0.314 119.875 119.800 -0.399 0.000 2.353 96 Q HA 0.413 4.754 4.340 0.001 0.000 0.268 96 Q C -1.518 174.143 176.000 -0.565 0.000 1.045 96 Q CA -0.679 54.948 55.803 -0.293 0.000 0.811 96 Q CB 1.878 30.536 28.738 -0.134 0.000 1.305 96 Q HN 0.234 nan 8.270 nan 0.000 0.447 97 Y N 1.044 121.343 120.300 -0.001 0.000 2.553 97 Y HA 0.434 4.984 4.550 0.001 0.000 0.347 97 Y C -0.417 175.472 175.900 -0.017 0.000 1.019 97 Y CA -1.109 56.990 58.100 -0.001 0.000 1.032 97 Y CB 1.439 39.891 38.460 -0.014 0.000 1.284 97 Y HN 0.415 nan 8.280 nan 0.000 0.466 98 I N 2.666 123.321 120.570 0.142 0.000 2.297 98 I HA 0.455 4.625 4.170 0.001 0.000 0.291 98 I C 0.058 176.151 176.117 -0.040 0.000 1.033 98 I CA -0.685 60.606 61.300 -0.014 0.000 1.253 98 I CB 0.460 38.432 38.000 -0.046 0.000 1.396 98 I HN 0.699 nan 8.210 nan 0.000 0.476 99 A N 7.420 130.192 122.820 -0.081 0.000 2.274 99 A HA 0.609 4.930 4.320 0.001 0.000 0.309 99 A C -1.133 176.370 177.584 -0.136 0.000 1.226 99 A CA -0.350 51.663 52.037 -0.039 0.000 0.853 99 A CB 0.251 19.234 19.000 -0.028 0.000 1.146 99 A HN 0.531 nan 8.150 nan 0.000 0.518 100 Y N 1.642 121.879 120.300 -0.105 0.000 2.326 100 Y HA 0.475 5.026 4.550 0.001 0.000 0.337 100 Y C 0.147 175.899 175.900 -0.247 0.000 1.023 100 Y CA -0.258 57.710 58.100 -0.219 0.000 1.143 100 Y CB 1.733 39.819 38.460 -0.624 0.000 1.183 100 Y HN 0.391 nan 8.280 nan 0.000 0.485 101 V N 3.033 123.069 119.914 0.203 0.000 2.656 101 V HA 0.798 4.918 4.120 0.001 0.000 0.307 101 V C -0.415 175.800 176.094 0.202 0.000 1.051 101 V CA -1.083 61.305 62.300 0.146 0.000 0.893 101 V CB 1.669 33.513 31.823 0.035 0.000 0.999 101 V HN 0.840 nan 8.190 nan 0.000 0.426 102 A N 4.183 127.079 122.820 0.127 0.000 2.318 102 A HA 0.897 5.218 4.320 0.001 0.000 0.324 102 A C -1.338 176.120 177.584 -0.211 0.000 1.170 102 A CA -0.336 51.735 52.037 0.058 0.000 0.810 102 A CB 0.647 19.718 19.000 0.117 0.000 1.198 102 A HN 0.723 nan 8.150 nan 0.000 0.484 106 D N 1.697 122.184 120.400 0.145 0.000 2.309 106 D HA -0.038 4.602 4.640 0.001 0.000 0.212 106 D C 2.029 178.369 176.300 0.066 0.000 0.968 106 D CA 1.196 55.282 54.000 0.144 0.000 0.882 106 D CB 0.039 40.974 40.800 0.226 0.000 0.918 106 D HN 0.428 nan 8.370 nan 0.000 0.503 107 L N -0.798 120.378 121.223 -0.078 0.000 2.376 107 L HA 0.010 4.350 4.340 0.001 0.000 0.219 107 L C 0.167 176.675 176.870 -0.604 0.000 1.133 107 L CA 0.341 54.935 54.840 -0.411 0.000 0.816 107 L CB -0.115 41.537 42.059 -0.678 0.000 0.933 107 L HN -0.094 nan 8.230 nan 0.000 0.449 108 F N -0.422 119.489 119.950 -0.066 0.000 2.450 108 F HA 0.299 4.826 4.527 0.001 0.000 0.332 108 F C 0.652 176.485 175.800 0.056 0.000 1.093 108 F CA -1.102 56.854 58.000 -0.073 0.000 1.003 108 F CB 1.001 39.782 39.000 -0.365 0.000 1.151 108 F HN -0.189 nan 8.300 nan 0.000 0.474 109 E N 1.816 122.181 120.200 0.275 0.000 2.290 109 E HA 0.112 4.462 4.350 0.001 0.000 0.277 109 E C -0.773 175.980 176.600 0.256 0.000 1.035 109 E CA -0.556 55.962 56.400 0.197 0.000 0.873 109 E CB 0.542 30.311 29.700 0.115 0.000 1.029 109 E HN 0.505 nan 8.360 nan 0.000 0.419 110 E N 2.534 122.818 120.200 0.141 0.000 2.465 110 E HA 0.146 4.497 4.350 0.001 0.000 0.260 110 E C 0.925 177.292 176.600 -0.388 0.000 0.980 110 E CA 1.323 57.694 56.400 -0.047 0.000 0.927 110 E CB 0.508 30.178 29.700 -0.050 0.000 0.934 110 E HN 0.814 nan 8.360 nan 0.000 0.459 111 G N 2.569 110.702 108.800 -1.111 0.000 2.168 111 G HA2 -0.332 3.628 3.960 0.001 0.000 0.263 111 G HA3 -0.332 3.628 3.960 0.001 0.000 0.263 111 G C 0.364 174.789 174.900 -0.792 0.000 0.977 111 G CA 0.467 44.675 45.100 -1.486 0.000 0.659 111 G HN 0.576 nan 8.290 nan 0.000 0.533 112 S N -0.325 115.186 115.700 -0.315 0.000 2.601 112 S HA 0.541 5.011 4.470 0.001 0.000 0.312 112 S C 1.515 176.302 174.600 0.312 0.000 1.107 112 S CA 0.124 58.382 58.200 0.095 0.000 1.129 112 S CB 1.256 64.507 63.200 0.086 0.000 0.982 112 S HN 0.582 nan 8.310 nan 0.000 0.469 113 V N 4.895 124.986 119.914 0.294 0.000 2.407 113 V HA -0.130 3.991 4.120 0.001 0.000 0.248 113 V C 2.575 178.614 176.094 -0.091 0.000 1.055 113 V CA 2.429 64.726 62.300 -0.005 0.000 1.049 113 V CB -1.080 30.457 31.823 -0.477 0.000 0.662 113 V HN 0.839 nan 8.190 nan 0.000 0.455 114 T N 0.111 114.652 114.554 -0.023 0.000 2.665 114 T HA -0.275 4.075 4.350 0.001 0.000 0.268 114 T C 1.925 176.716 174.700 0.151 0.000 1.035 114 T CA 2.030 64.168 62.100 0.064 0.000 1.151 114 T CB -0.513 68.423 68.868 0.113 0.000 0.862 114 T HN 0.581 nan 8.240 nan 0.000 0.438 115 N N 0.503 119.310 118.700 0.179 0.000 2.120 115 N HA -0.093 4.647 4.740 0.001 0.000 0.188 115 N C 2.116 177.800 175.510 0.290 0.000 1.024 115 N CA 1.215 54.390 53.050 0.208 0.000 0.852 115 N CB -0.227 38.386 38.487 0.211 0.000 1.003 115 N HN 0.391 nan 8.380 nan 0.000 0.424 116 M N -0.285 119.536 119.600 0.368 0.000 2.080 116 M HA -0.181 4.300 4.480 0.001 0.000 0.260 116 M C 1.531 177.987 176.300 0.260 0.000 1.068 116 M CA 1.590 57.106 55.300 0.360 0.000 1.109 116 M CB -0.156 32.589 32.600 0.242 0.000 1.342 116 M HN 0.055 nan 8.290 nan 0.000 0.405 117 F N 0.280 120.240 119.950 0.017 0.000 2.186 117 F HA -0.150 4.378 4.527 0.001 0.000 0.299 117 F C 2.503 178.337 175.800 0.057 0.000 1.090 117 F CA 1.740 59.748 58.000 0.013 0.000 1.307 117 F CB -1.188 37.806 39.000 -0.010 0.000 1.019 117 F HN 0.171 nan 8.300 nan 0.000 0.489 118 T N -1.138 113.567 114.554 0.252 0.000 2.720 118 T HA -0.184 4.166 4.350 0.001 0.000 0.268 118 T C 2.333 177.099 174.700 0.110 0.000 1.037 118 T CA 1.724 63.922 62.100 0.163 0.000 1.144 118 T CB -0.448 68.499 68.868 0.131 0.000 0.864 118 T HN 0.151 nan 8.240 nan 0.000 0.444 119 S N 0.838 116.588 115.700 0.082 0.000 2.335 119 S HA 0.065 4.535 4.470 0.001 0.000 0.216 119 S C 2.073 176.682 174.600 0.015 0.000 1.032 119 S CA 0.903 59.106 58.200 0.005 0.000 1.000 119 S CB -0.356 62.781 63.200 -0.106 0.000 0.928 119 S HN 0.395 nan 8.310 nan 0.000 0.434 120 I N 1.406 121.966 120.570 -0.016 0.000 2.315 120 I HA -0.077 4.093 4.170 0.001 0.000 0.248 120 I C 1.674 177.934 176.117 0.238 0.000 1.117 120 I CA 1.026 62.335 61.300 0.016 0.000 1.404 120 I CB -0.090 37.819 38.000 -0.151 0.000 1.071 120 I HN 0.266 nan 8.210 nan 0.000 0.419 121 V N -3.033 116.984 119.914 0.171 0.000 3.253 121 V HA 0.463 4.584 4.120 0.001 0.000 0.320 121 V C 1.628 177.859 176.094 0.228 0.000 1.442 121 V CA 0.307 62.785 62.300 0.297 0.000 1.097 121 V CB -0.340 31.486 31.823 0.005 0.000 1.008 121 V HN 0.226 nan 8.190 nan 0.000 0.463 122 G N 1.772 110.686 108.800 0.190 0.000 2.453 122 G HA2 -0.165 3.795 3.960 0.001 0.000 0.215 122 G HA3 -0.165 3.795 3.960 0.001 0.000 0.215 122 G C 1.203 176.213 174.900 0.184 0.000 1.201 122 G CA 1.397 46.592 45.100 0.159 0.000 0.784 122 G HN 0.552 nan 8.290 nan 0.000 0.545 123 N N -0.696 118.135 118.700 0.217 0.000 2.297 123 N HA 0.009 4.749 4.740 0.001 0.000 0.208 123 N C 2.210 177.934 175.510 0.356 0.000 1.176 123 N CA 0.833 54.037 53.050 0.256 0.000 0.882 123 N CB 0.454 39.092 38.487 0.251 0.000 1.134 123 N HN 0.270 nan 8.380 nan 0.000 0.489 124 V N -1.196 118.868 119.914 0.251 0.000 2.759 124 V HA -0.028 4.092 4.120 0.001 0.000 0.256 124 V C 1.631 177.772 176.094 0.078 0.000 1.080 124 V CA 1.238 63.554 62.300 0.026 0.000 1.101 124 V CB -1.167 30.439 31.823 -0.361 0.000 0.698 124 V HN -0.070 nan 8.190 nan 0.000 0.477 125 F N 2.464 122.478 119.950 0.106 0.000 2.502 125 F HA 0.283 4.810 4.527 0.001 0.000 0.298 125 F C 2.326 178.254 175.800 0.213 0.000 1.111 125 F CA 1.162 59.245 58.000 0.138 0.000 1.445 125 F CB -0.626 38.440 39.000 0.110 0.000 1.081 125 F HN 0.338 nan 8.300 nan 0.000 0.558 126 G N -1.639 107.375 108.800 0.357 0.000 3.126 126 G HA2 0.028 3.988 3.960 0.001 0.000 0.224 126 G HA3 0.028 3.988 3.960 0.001 0.000 0.224 126 G C 0.142 175.123 174.900 0.136 0.000 1.142 126 G CA -0.229 45.000 45.100 0.215 0.000 0.759 126 G HN 0.023 nan 8.290 nan 0.000 0.550 127 F N 1.537 121.496 119.950 0.014 0.000 2.578 127 F HA 0.195 4.722 4.527 0.001 0.000 0.381 127 F C 1.763 177.556 175.800 -0.013 0.000 1.069 127 F CA 0.118 58.106 58.000 -0.020 0.000 1.231 127 F CB 1.081 40.038 39.000 -0.073 0.000 1.086 127 F HN -0.045 nan 8.300 nan 0.000 0.564 128 K N 2.750 123.153 120.400 0.005 0.000 2.152 128 K HA -0.198 4.123 4.320 0.001 0.000 0.206 128 K C 1.955 178.594 176.600 0.065 0.000 1.048 128 K CA 1.355 57.650 56.287 0.012 0.000 0.933 128 K CB -0.151 32.325 32.500 -0.040 0.000 0.721 128 K HN 0.720 nan 8.250 nan 0.000 0.447 129 A N 1.111 124.007 122.820 0.127 0.000 2.209 129 A HA 0.012 4.332 4.320 0.001 0.000 0.212 129 A C 0.748 178.369 177.584 0.062 0.000 1.158 129 A CA 0.493 52.592 52.037 0.102 0.000 0.742 129 A CB -0.499 18.587 19.000 0.142 0.000 0.790 129 A HN 0.253 nan 8.150 nan 0.000 0.472 130 L N -5.796 115.469 121.223 0.070 0.000 2.333 130 L HA 0.673 5.013 4.340 0.001 0.000 0.269 130 L C 0.601 177.505 176.870 0.057 0.000 1.010 130 L CA -0.804 54.059 54.840 0.038 0.000 0.818 130 L CB 1.408 43.459 42.059 -0.012 0.000 1.306 130 L HN -0.044 nan 8.230 nan 0.000 0.430 131 R N 1.385 121.918 120.500 0.055 0.000 2.189 131 R HA 0.637 4.977 4.340 0.001 0.000 0.203 131 R C -0.004 176.348 176.300 0.087 0.000 1.012 131 R CA 0.666 56.800 56.100 0.056 0.000 1.015 131 R CB 0.453 30.780 30.300 0.045 0.000 0.938 131 R HN 0.862 nan 8.270 nan 0.000 0.472 132 A N 0.709 123.607 122.820 0.131 0.000 2.605 132 A HA 0.584 4.904 4.320 0.001 0.000 0.294 132 A C -2.107 175.586 177.584 0.182 0.000 1.062 132 A CA -0.642 51.561 52.037 0.277 0.000 0.682 132 A CB 1.627 20.761 19.000 0.223 0.000 1.278 132 A HN 0.043 nan 8.150 nan 0.000 0.410 133 L N 0.673 122.007 121.223 0.185 0.000 2.526 133 L HA 0.765 5.106 4.340 0.001 0.000 0.263 133 L C -0.690 176.131 176.870 -0.082 0.000 0.943 133 L CA -0.080 54.675 54.840 -0.142 0.000 0.859 133 L CB 1.909 43.623 42.059 -0.575 0.000 1.313 133 L HN 0.830 nan 8.230 nan 0.000 0.406 134 R N 4.117 124.643 120.500 0.044 0.000 2.532 134 R HA 0.563 4.903 4.340 0.001 0.000 0.297 134 R C -1.722 174.654 176.300 0.126 0.000 0.984 134 R CA -0.925 55.267 56.100 0.154 0.000 0.884 134 R CB 1.705 32.070 30.300 0.108 0.000 1.182 134 R HN 0.666 nan 8.270 nan 0.000 0.442 135 L N 4.738 126.067 121.223 0.176 0.000 2.325 135 L HA 0.206 4.547 4.340 0.001 0.000 0.284 135 L C 0.783 177.560 176.870 -0.155 0.000 1.089 135 L CA 0.583 55.341 54.840 -0.137 0.000 0.836 135 L CB 0.997 42.975 42.059 -0.135 0.000 1.184 135 L HN 0.706 nan 8.230 nan 0.000 0.444 136 E N 2.266 122.275 120.200 -0.317 0.000 2.140 136 E HA 0.075 4.425 4.350 0.001 0.000 0.191 136 E C -0.198 176.218 176.600 -0.308 0.000 0.973 136 E CA 0.549 56.738 56.400 -0.352 0.000 0.829 136 E CB 0.415 29.658 29.700 -0.761 0.000 0.781 136 E HN 0.687 nan 8.360 nan 0.000 0.466 137 D N -1.159 119.052 120.400 -0.314 0.000 2.622 137 D HA 0.411 5.051 4.640 0.001 0.000 0.255 137 D C -1.549 174.797 176.300 0.076 0.000 1.246 137 D CA -0.470 53.504 54.000 -0.044 0.000 0.795 137 D CB 1.445 42.284 40.800 0.065 0.000 1.369 137 D HN -0.152 nan 8.370 nan 0.000 0.425 138 L N 1.328 122.601 121.223 0.084 0.000 2.436 138 L HA 0.489 4.829 4.340 0.001 0.000 0.268 138 L C -0.341 176.403 176.870 -0.210 0.000 0.974 138 L CA -0.881 53.889 54.840 -0.116 0.000 0.826 138 L CB 2.294 44.239 42.059 -0.189 0.000 1.291 138 L HN 0.184 nan 8.230 nan 0.000 0.406 139 R N 4.295 124.449 120.500 -0.577 0.000 2.204 139 R HA 0.376 4.717 4.340 0.001 0.000 0.341 139 R C -0.920 175.158 176.300 -0.370 0.000 1.035 139 R CA -0.639 55.152 56.100 -0.515 0.000 0.887 139 R CB 0.444 30.284 30.300 -0.765 0.000 1.114 139 R HN 0.419 nan 8.270 nan 0.000 0.473 140 I N 7.666 128.033 120.570 -0.339 0.000 2.301 140 I HA 0.265 4.435 4.170 0.001 0.000 0.292 140 I C -1.935 174.038 176.117 -0.240 0.000 1.046 140 I CA -2.946 58.192 61.300 -0.270 0.000 1.282 140 I CB 0.876 38.696 38.000 -0.301 0.000 1.409 140 I HN 0.245 nan 8.210 nan 0.000 0.484 141 P HA 0.230 nan 4.420 nan 0.000 0.274 141 P C -2.241 175.046 177.300 -0.022 0.000 1.231 141 P CA -1.468 61.585 63.100 -0.079 0.000 0.790 141 P CB 0.444 32.123 31.700 -0.034 0.000 0.951 142 P HA -0.244 nan 4.420 nan 0.000 0.216 142 P C 1.533 178.878 177.300 0.074 0.000 1.154 142 P CA 2.493 65.610 63.100 0.029 0.000 0.865 142 P CB -0.503 31.219 31.700 0.037 0.000 0.789 143 A N -2.225 120.644 122.820 0.082 0.000 2.024 143 A HA -0.236 4.084 4.320 0.001 0.000 0.220 143 A C 2.212 179.912 177.584 0.193 0.000 1.164 143 A CA 1.545 53.649 52.037 0.112 0.000 0.643 143 A CB -1.659 17.399 19.000 0.096 0.000 0.806 143 A HN 0.185 nan 8.150 nan 0.000 0.451 144 Y N -0.300 120.030 120.300 0.052 0.000 2.347 144 Y HA 0.028 4.579 4.550 0.001 0.000 0.294 144 Y C 2.346 178.390 175.900 0.240 0.000 1.117 144 Y CA 0.838 59.005 58.100 0.112 0.000 1.184 144 Y CB -0.222 38.264 38.460 0.044 0.000 1.047 144 Y HN 0.040 nan 8.280 nan 0.000 0.546 145 V N 0.898 120.894 119.914 0.137 0.000 2.282 145 V HA -0.350 3.770 4.120 0.001 0.000 0.249 145 V C 2.283 178.489 176.094 0.186 0.000 1.057 145 V CA 2.174 64.544 62.300 0.116 0.000 1.032 145 V CB -0.541 31.333 31.823 0.086 0.000 0.645 145 V HN 0.253 nan 8.190 nan 0.000 0.447 146 K N 0.503 120.979 120.400 0.127 0.000 2.360 146 K HA -0.112 4.208 4.320 0.001 0.000 0.201 146 K C 2.078 178.707 176.600 0.049 0.000 1.046 146 K CA 1.618 57.961 56.287 0.092 0.000 0.945 146 K CB -0.810 31.733 32.500 0.072 0.000 0.750 146 K HN 0.773 nan 8.250 nan 0.000 0.464 147 T N -2.039 112.516 114.554 0.002 0.000 3.148 147 T HA 0.067 4.417 4.350 0.001 0.000 0.253 147 T C 0.502 174.993 174.700 -0.349 0.000 1.134 147 T CA -0.099 61.891 62.100 -0.184 0.000 1.051 147 T CB -0.246 68.440 68.868 -0.303 0.000 0.959 147 T HN -0.158 nan 8.240 nan 0.000 0.525 148 F N 0.229 120.095 119.950 -0.140 0.000 2.450 148 F HA 0.539 5.066 4.527 0.001 0.000 0.332 148 F C 1.331 177.089 175.800 -0.071 0.000 1.093 148 F CA -1.310 56.618 58.000 -0.119 0.000 1.003 148 F CB 1.666 40.583 39.000 -0.137 0.000 1.151 148 F HN -0.269 nan 8.300 nan 0.000 0.474 149 V N 2.055 122.023 119.914 0.091 0.000 2.295 149 V HA 0.018 4.138 4.120 0.001 0.000 0.246 149 V C 1.339 177.458 176.094 0.041 0.000 1.049 149 V CA 1.551 63.873 62.300 0.037 0.000 1.024 149 V CB -1.315 30.509 31.823 0.002 0.000 0.648 149 V HN 1.151 nan 8.190 nan 0.000 0.447 153 H N -0.757 118.289 119.070 -0.041 0.000 1.955 153 H HA 0.491 5.047 4.556 0.001 0.000 0.196 153 H C 1.038 176.355 175.328 -0.018 0.000 0.891 153 H CA 1.232 57.266 56.048 -0.023 0.000 1.001 153 H CB 0.501 30.252 29.762 -0.019 0.000 1.195 153 H HN 0.291 nan 8.280 nan 0.000 0.384 154 G N 1.113 109.969 108.800 0.093 0.000 2.712 154 G HA2 -0.202 3.759 3.960 0.001 0.000 0.683 154 G HA3 -0.202 3.759 3.960 0.001 0.000 0.683 154 G C 0.803 175.745 174.900 0.071 0.000 1.320 154 G CA -0.058 45.066 45.100 0.040 0.000 0.847 154 G HN 0.202 nan 8.290 nan 0.000 0.553 155 I N 0.063 120.663 120.570 0.049 0.000 2.127 155 I HA -0.267 3.903 4.170 0.001 0.000 0.241 155 I C 3.016 179.183 176.117 0.083 0.000 1.075 155 I CA 2.343 63.683 61.300 0.066 0.000 1.334 155 I CB -0.362 37.666 38.000 0.046 0.000 1.040 155 I HN 0.598 nan 8.210 nan 0.000 0.405 156 Q N 0.301 120.150 119.800 0.081 0.000 2.061 156 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 156 Q C 2.303 178.369 176.000 0.110 0.000 0.984 156 Q CA 1.576 57.440 55.803 0.101 0.000 0.846 156 Q CB -0.719 28.070 28.738 0.084 0.000 0.902 156 Q HN 0.364 nan 8.270 nan 0.000 0.421 157 V N 0.668 120.641 119.914 0.099 0.000 2.358 157 V HA -0.259 3.862 4.120 0.001 0.000 0.246 157 V C 2.229 178.363 176.094 0.067 0.000 1.047 157 V CA 2.021 64.380 62.300 0.098 0.000 1.035 157 V CB -0.607 31.296 31.823 0.133 0.000 0.658 157 V HN 0.481 nan 8.190 nan 0.000 0.452 158 E N 0.419 120.662 120.200 0.072 0.000 2.058 158 E HA -0.278 4.073 4.350 0.001 0.000 0.194 158 E C 2.458 179.080 176.600 0.036 0.000 0.997 158 E CA 1.650 58.080 56.400 0.050 0.000 0.801 158 E CB -0.130 29.636 29.700 0.110 0.000 0.746 158 E HN 0.498 nan 8.360 nan 0.000 0.450 159 R N 0.263 120.784 120.500 0.035 0.000 2.091 159 R HA -0.141 4.199 4.340 0.001 0.000 0.238 159 R C 2.059 178.263 176.300 -0.160 0.000 1.136 159 R CA 1.589 57.638 56.100 -0.084 0.000 0.959 159 R CB -0.222 30.078 30.300 -0.001 0.000 0.856 159 R HN 0.314 nan 8.270 nan 0.000 0.437 160 D N 0.432 120.868 120.400 0.061 0.000 2.117 160 D HA -0.121 4.520 4.640 0.001 0.000 0.197 160 D C 1.725 178.053 176.300 0.047 0.000 0.987 160 D CA 1.238 55.323 54.000 0.141 0.000 0.829 160 D CB -0.018 40.880 40.800 0.163 0.000 0.961 160 D HN 0.199 nan 8.370 nan 0.000 0.460 161 K N 0.103 120.508 120.400 0.009 0.000 2.057 161 K HA 0.016 4.336 4.320 0.001 0.000 0.206 161 K C 2.173 178.762 176.600 -0.017 0.000 1.050 161 K CA 0.540 56.821 56.287 -0.010 0.000 0.935 161 K CB -0.015 32.452 32.500 -0.055 0.000 0.715 161 K HN 0.152 nan 8.250 nan 0.000 0.439 162 L N 0.358 121.558 121.223 -0.039 0.000 2.418 162 L HA -0.008 4.332 4.340 0.001 0.000 0.218 162 L C 0.650 177.447 176.870 -0.120 0.000 1.125 162 L CA 0.160 54.969 54.840 -0.052 0.000 0.835 162 L CB -0.469 41.575 42.059 -0.024 0.000 0.953 162 L HN 0.403 nan 8.230 nan 0.000 0.454 163 N N 1.148 119.731 118.700 -0.196 0.000 2.758 163 N HA -0.174 4.566 4.740 0.001 0.000 0.248 163 N C -0.552 174.701 175.510 -0.430 0.000 1.076 163 N CA 0.354 53.260 53.050 -0.239 0.000 0.696 163 N CB -0.390 38.080 38.487 -0.030 0.000 0.979 163 N HN 0.373 nan 8.380 nan 0.000 0.550 164 K N 1.483 121.457 120.400 -0.710 0.000 2.450 164 K HA 0.391 4.712 4.320 0.001 0.000 0.257 164 K C -1.421 174.800 176.600 -0.633 0.000 0.953 164 K CA -0.330 55.664 56.287 -0.487 0.000 0.844 164 K CB 1.049 33.397 32.500 -0.253 0.000 1.103 164 K HN 0.106 nan 8.250 nan 0.000 0.429 165 Y N -0.625 119.685 120.300 0.016 0.000 2.562 165 Y HA 0.443 4.993 4.550 0.001 0.000 0.345 165 Y C 1.042 176.951 175.900 0.015 0.000 1.045 165 Y CA -0.731 57.380 58.100 0.019 0.000 1.028 165 Y CB 2.524 40.995 38.460 0.018 0.000 1.297 165 Y HN 0.756 nan 8.280 nan 0.000 0.463 166 G N 1.314 110.225 108.800 0.185 0.000 2.175 166 G HA2 -0.187 3.773 3.960 0.001 0.000 0.244 166 G HA3 -0.187 3.773 3.960 0.001 0.000 0.244 166 G C -0.199 174.743 174.900 0.071 0.000 0.982 166 G CA 0.157 45.323 45.100 0.109 0.000 0.641 166 G HN 0.891 nan 8.290 nan 0.000 0.527 167 R N -1.191 119.347 120.500 0.064 0.000 2.733 167 R HA 0.644 4.984 4.340 0.001 0.000 0.272 167 R C 0.351 176.676 176.300 0.041 0.000 1.029 167 R CA -0.525 55.603 56.100 0.046 0.000 0.888 167 R CB 0.194 30.513 30.300 0.032 0.000 1.251 167 R HN 0.936 nan 8.270 nan 0.000 0.464 168 G N 1.266 110.091 108.800 0.042 0.000 2.544 168 G HA2 0.362 4.322 3.960 0.001 0.000 0.242 168 G HA3 0.362 4.322 3.960 0.001 0.000 0.242 168 G C -0.127 174.788 174.900 0.024 0.000 1.247 168 G CA -0.862 44.257 45.100 0.032 0.000 0.840 168 G HN 0.372 nan 8.290 nan 0.000 0.578 169 L N 0.198 121.435 121.223 0.023 0.000 2.418 169 L HA 0.424 4.764 4.340 0.001 0.000 0.265 169 L C 0.201 177.110 176.870 0.065 0.000 1.143 169 L CA -0.454 54.412 54.840 0.043 0.000 0.809 169 L CB 0.980 43.123 42.059 0.139 0.000 1.124 169 L HN 0.219 nan 8.230 nan 0.000 0.456 170 L N 1.182 122.441 121.223 0.059 0.000 2.341 170 L HA 0.731 5.071 4.340 0.001 0.000 0.278 170 L C 0.191 177.133 176.870 0.120 0.000 1.005 170 L CA -0.265 54.640 54.840 0.108 0.000 0.818 170 L CB 1.888 43.994 42.059 0.078 0.000 1.259 170 L HN 0.728 nan 8.230 nan 0.000 0.418 171 G N 0.745 109.633 108.800 0.146 0.000 3.022 171 G HA2 0.646 4.607 3.960 0.001 0.000 0.284 171 G HA3 0.646 4.607 3.960 0.001 0.000 0.284 171 G C -1.955 172.985 174.900 0.067 0.000 1.375 171 G CA -0.513 44.642 45.100 0.092 0.000 0.902 171 G HN 0.694 nan 8.290 nan 0.000 0.538 172 C N -0.168 119.119 119.300 -0.021 0.000 3.146 172 C HA 0.665 5.125 4.460 0.001 0.000 0.405 172 C C -0.367 174.594 174.990 -0.049 0.000 1.012 172 C CA -0.442 58.581 59.018 0.008 0.000 1.217 172 C CB 0.548 28.310 27.740 0.037 0.000 1.599 172 C HN 0.853 nan 8.230 nan 0.000 0.567 173 T N 7.105 121.654 114.554 -0.008 0.000 2.780 173 T HA 0.398 4.748 4.350 0.001 0.000 0.294 173 T C 0.517 175.220 174.700 0.005 0.000 0.949 173 T CA -0.276 61.827 62.100 0.006 0.000 1.074 173 T CB 0.353 69.256 68.868 0.057 0.000 0.910 173 T HN 0.584 nan 8.240 nan 0.000 0.501 174 I N 4.128 124.685 120.570 -0.022 0.000 2.710 174 I HA 0.146 4.317 4.170 0.001 0.000 0.286 174 I C 0.708 176.809 176.117 -0.027 0.000 1.181 174 I CA 0.250 61.476 61.300 -0.123 0.000 1.430 174 I CB -0.192 37.502 38.000 -0.510 0.000 1.367 174 I HN 0.449 nan 8.210 nan 0.000 0.577 175 K N 6.841 127.225 120.400 -0.025 0.000 2.395 175 K HA 0.573 4.894 4.320 0.001 0.000 0.247 175 K C -2.406 174.202 176.600 0.012 0.000 0.973 175 K CA -1.685 54.616 56.287 0.024 0.000 0.828 175 K CB 1.470 33.995 32.500 0.041 0.000 1.272 175 K HN 0.291 nan 8.250 nan 0.000 0.439 176 P HA 0.127 nan 4.420 nan 0.000 0.269 176 P C 0.238 177.571 177.300 0.056 0.000 1.215 176 P CA -0.126 62.990 63.100 0.028 0.000 0.780 176 P CB 0.847 32.544 31.700 -0.004 0.000 0.898 177 K N 0.394 120.825 120.400 0.052 0.000 2.020 177 K HA -0.086 4.235 4.320 0.001 0.000 0.212 177 K C 0.803 177.467 176.600 0.107 0.000 1.050 177 K CA 1.280 57.618 56.287 0.085 0.000 0.929 177 K CB -0.292 32.242 32.500 0.055 0.000 0.714 177 K HN 0.403 nan 8.250 nan 0.000 0.443 178 L N -2.193 119.024 121.223 -0.010 0.000 2.333 178 L HA 0.429 4.770 4.340 0.001 0.000 0.263 178 L C 0.766 177.325 176.870 -0.517 0.000 1.014 178 L CA -0.358 54.364 54.840 -0.198 0.000 0.820 178 L CB 2.237 44.219 42.059 -0.128 0.000 1.352 178 L HN 0.449 nan 8.230 nan 0.000 0.421 179 G N 0.933 108.956 108.800 -1.296 0.000 2.253 179 G HA2 -0.180 3.781 3.960 0.001 0.000 0.209 179 G HA3 -0.180 3.781 3.960 0.001 0.000 0.209 179 G C -0.175 174.522 174.900 -0.339 0.000 0.997 179 G CA -0.550 44.034 45.100 -0.860 0.000 0.640 179 G HN 0.308 nan 8.290 nan 0.000 0.496 180 L N 2.459 123.631 121.223 -0.085 0.000 2.375 180 L HA 0.564 4.904 4.340 0.001 0.000 0.271 180 L C 1.480 178.524 176.870 0.290 0.000 1.107 180 L CA -0.087 54.843 54.840 0.151 0.000 0.806 180 L CB 1.448 43.669 42.059 0.271 0.000 1.146 180 L HN 0.453 nan 8.230 nan 0.000 0.447 181 S N 1.546 117.370 115.700 0.205 0.000 2.614 181 S HA 0.285 4.756 4.470 0.001 0.000 0.265 181 S C 1.098 175.802 174.600 0.174 0.000 1.303 181 S CA -0.166 58.145 58.200 0.184 0.000 1.000 181 S CB 1.528 64.783 63.200 0.091 0.000 0.935 181 S HN 0.709 nan 8.310 nan 0.000 0.551 182 A N 1.613 124.520 122.820 0.145 0.000 1.917 182 A HA -0.151 4.169 4.320 0.001 0.000 0.219 182 A C 2.117 179.702 177.584 0.003 0.000 1.182 182 A CA 2.200 54.351 52.037 0.190 0.000 0.633 182 A CB -1.107 18.100 19.000 0.345 0.000 0.819 182 A HN 0.929 nan 8.150 nan 0.000 0.448 183 K N 0.202 120.376 120.400 -0.378 0.000 2.026 183 K HA -0.125 4.195 4.320 0.001 0.000 0.208 183 K C 1.674 178.085 176.600 -0.315 0.000 1.048 183 K CA 1.902 57.688 56.287 -0.835 0.000 0.929 183 K CB -0.304 31.756 32.500 -0.734 0.000 0.713 183 K HN 0.438 nan 8.250 nan 0.000 0.439 184 N N -0.510 118.125 118.700 -0.108 0.000 2.244 184 N HA -0.143 4.597 4.740 0.001 0.000 0.183 184 N C 1.540 177.076 175.510 0.043 0.000 1.016 184 N CA 0.956 53.995 53.050 -0.017 0.000 0.866 184 N CB -0.330 38.169 38.487 0.021 0.000 0.980 184 N HN 0.242 nan 8.380 nan 0.000 0.430 185 Y N 1.369 121.660 120.300 -0.014 0.000 2.097 185 Y HA -0.130 4.421 4.550 0.001 0.000 0.282 185 Y C 2.472 178.371 175.900 -0.000 0.000 1.152 185 Y CA 1.910 60.027 58.100 0.027 0.000 1.136 185 Y CB -0.689 37.818 38.460 0.077 0.000 0.975 185 Y HN 0.069 nan 8.280 nan 0.000 0.498 186 G N -0.604 108.280 108.800 0.142 0.000 2.422 186 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 186 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 186 G C 1.753 176.689 174.900 0.060 0.000 1.146 186 G CA 0.874 46.029 45.100 0.091 0.000 0.769 186 G HN 0.360 nan 8.290 nan 0.000 0.547 187 R N 0.573 121.085 120.500 0.018 0.000 2.073 187 R HA 0.041 4.381 4.340 0.001 0.000 0.234 187 R C 2.815 179.150 176.300 0.058 0.000 1.134 187 R CA 1.572 57.706 56.100 0.058 0.000 0.952 187 R CB -0.464 29.840 30.300 0.007 0.000 0.850 187 R HN 0.243 nan 8.270 nan 0.000 0.433 188 A N 0.437 123.246 122.820 -0.018 0.000 1.902 188 A HA -0.102 4.218 4.320 0.001 0.000 0.217 188 A C 2.291 179.839 177.584 -0.059 0.000 1.181 188 A CA 1.644 53.643 52.037 -0.062 0.000 0.623 188 A CB -0.560 18.356 19.000 -0.140 0.000 0.818 188 A HN 0.249 nan 8.150 nan 0.000 0.443 189 V N -1.196 118.689 119.914 -0.049 0.000 2.295 189 V HA -0.272 3.849 4.120 0.001 0.000 0.246 189 V C 2.377 178.496 176.094 0.043 0.000 1.049 189 V CA 2.129 64.425 62.300 -0.007 0.000 1.024 189 V CB -1.041 30.761 31.823 -0.035 0.000 0.648 189 V HN 0.745 nan 8.190 nan 0.000 0.447 190 Y N 1.559 121.844 120.300 -0.026 0.000 2.128 190 Y HA -0.237 4.313 4.550 0.001 0.000 0.284 190 Y C 2.552 178.445 175.900 -0.012 0.000 1.154 190 Y CA 2.007 60.100 58.100 -0.011 0.000 1.149 190 Y CB -0.395 38.065 38.460 -0.000 0.000 0.976 190 Y HN 0.285 nan 8.280 nan 0.000 0.505 191 E N -0.428 119.566 120.200 -0.344 0.000 2.110 191 E HA -0.203 4.147 4.350 0.001 0.000 0.193 191 E C 2.508 178.951 176.600 -0.262 0.000 0.988 191 E CA 1.378 57.530 56.400 -0.414 0.000 0.804 191 E CB -0.933 28.654 29.700 -0.189 0.000 0.745 191 E HN 0.552 nan 8.360 nan 0.000 0.458 192 C N 0.777 119.987 119.300 -0.150 0.000 2.436 192 C HA -0.090 4.371 4.460 0.001 0.000 0.277 192 C C 2.895 177.821 174.990 -0.106 0.000 1.241 192 C CA 0.440 59.398 59.018 -0.100 0.000 1.721 192 C CB -1.153 26.556 27.740 -0.051 0.000 2.043 192 C HN 0.362 nan 8.230 nan 0.000 0.472 193 L N 1.146 122.314 121.223 -0.092 0.000 2.083 193 L HA -0.153 4.187 4.340 0.001 0.000 0.209 193 L C 2.894 179.707 176.870 -0.095 0.000 1.083 193 L CA 1.745 56.544 54.840 -0.068 0.000 0.752 193 L CB -0.712 41.341 42.059 -0.011 0.000 0.899 193 L HN 0.490 nan 8.230 nan 0.000 0.433 194 R N 0.331 120.726 120.500 -0.174 0.000 2.237 194 R HA -0.057 4.283 4.340 0.001 0.000 0.219 194 R C 1.891 178.112 176.300 -0.131 0.000 1.080 194 R CA 1.246 57.247 56.100 -0.165 0.000 0.995 194 R CB -0.662 29.438 30.300 -0.333 0.000 0.875 194 R HN 0.248 nan 8.270 nan 0.000 0.462 195 G N -0.500 108.216 108.800 -0.139 0.000 2.880 195 G HA2 0.238 4.198 3.960 0.001 0.000 0.209 195 G HA3 0.238 4.198 3.960 0.001 0.000 0.209 195 G C 0.905 175.754 174.900 -0.084 0.000 1.157 195 G CA 0.305 45.339 45.100 -0.111 0.000 0.779 195 G HN 0.578 nan 8.290 nan 0.000 0.539 196 G N -0.793 107.960 108.800 -0.078 0.000 2.370 196 G HA2 -0.154 3.807 3.960 0.001 0.000 0.174 196 G HA3 -0.154 3.807 3.960 0.001 0.000 0.174 196 G C 0.243 175.100 174.900 -0.073 0.000 1.002 196 G CA -0.392 44.669 45.100 -0.066 0.000 0.730 196 G HN 0.304 nan 8.290 nan 0.000 0.497 197 L N 1.385 122.563 121.223 -0.076 0.000 2.397 197 L HA 0.343 4.683 4.340 0.001 0.000 0.271 197 L C 1.044 177.834 176.870 -0.134 0.000 1.148 197 L CA -0.638 54.159 54.840 -0.073 0.000 0.825 197 L CB 0.616 42.651 42.059 -0.040 0.000 1.117 197 L HN 0.006 nan 8.230 nan 0.000 0.456 198 D N 1.567 121.840 120.400 -0.212 0.000 2.162 198 D HA 0.022 4.662 4.640 0.001 0.000 0.203 198 D C -0.038 175.880 176.300 -0.638 0.000 0.967 198 D CA 1.570 55.279 54.000 -0.484 0.000 0.840 198 D CB 0.272 40.662 40.800 -0.682 0.000 0.972 198 D HN 0.154 nan 8.370 nan 0.000 0.482 199 F N -0.137 119.771 119.950 -0.070 0.000 2.603 199 F HA 0.328 4.856 4.527 0.001 0.000 0.317 199 F C 0.683 176.330 175.800 -0.255 0.000 1.066 199 F CA -0.992 56.896 58.000 -0.186 0.000 0.941 199 F CB 1.775 40.597 39.000 -0.297 0.000 1.291 199 F HN -0.331 nan 8.300 nan 0.000 0.472 203 D N 1.147 121.677 120.400 0.217 0.000 2.400 203 D HA -0.034 4.606 4.640 0.001 0.000 0.238 203 D C 1.560 177.848 176.300 -0.019 0.000 1.157 203 D CA 0.103 54.159 54.000 0.094 0.000 0.889 203 D CB 1.018 41.887 40.800 0.114 0.000 1.199 203 D HN 0.421 nan 8.370 nan 0.000 0.436 204 E N 2.237 122.301 120.200 -0.226 0.000 2.171 204 E HA -0.264 4.086 4.350 0.001 0.000 0.197 204 E C 0.731 177.222 176.600 -0.183 0.000 0.997 204 E CA 1.273 57.418 56.400 -0.424 0.000 0.810 204 E CB -0.380 28.691 29.700 -1.048 0.000 0.738 204 E HN 0.491 nan 8.360 nan 0.000 0.467 205 N N 0.932 119.582 118.700 -0.085 0.000 2.280 205 N HA 0.006 4.746 4.740 0.001 0.000 0.192 205 N C 0.059 175.601 175.510 0.052 0.000 1.109 205 N CA -0.075 52.965 53.050 -0.016 0.000 0.855 205 N CB 0.117 38.606 38.487 0.003 0.000 0.974 205 N HN -0.050 nan 8.380 nan 0.000 0.482 206 V N 1.992 121.951 119.914 0.076 0.000 2.370 206 V HA 0.149 4.269 4.120 0.001 0.000 0.257 206 V C 0.359 176.492 176.094 0.065 0.000 1.064 206 V CA -0.103 62.260 62.300 0.106 0.000 0.975 206 V CB -0.635 31.265 31.823 0.128 0.000 1.067 206 V HN 0.312 nan 8.190 nan 0.000 0.485 207 N N 2.555 121.276 118.700 0.035 0.000 2.871 207 N HA 0.241 4.981 4.740 0.001 0.000 0.204 207 N C -0.084 175.447 175.510 0.036 0.000 1.233 207 N CA -0.269 52.797 53.050 0.026 0.000 1.124 207 N CB 0.537 39.017 38.487 -0.012 0.000 1.414 207 N HN 0.507 nan 8.380 nan 0.000 0.511 208 S N 0.163 115.859 115.700 -0.007 0.000 2.677 208 S HA 0.452 4.922 4.470 0.001 0.000 0.283 208 S C -1.806 172.710 174.600 -0.140 0.000 1.159 208 S CA -0.440 57.754 58.200 -0.011 0.000 1.001 208 S CB 1.298 64.611 63.200 0.187 0.000 1.032 208 S HN 0.251 nan 8.310 nan 0.000 0.487 209 Q N 3.366 122.963 119.800 -0.339 0.000 2.495 209 Q HA 0.491 4.831 4.340 0.001 0.000 0.287 209 Q C -2.089 173.641 176.000 -0.450 0.000 1.078 209 Q CA -1.819 53.716 55.803 -0.448 0.000 0.793 209 Q CB 1.726 30.004 28.738 -0.766 0.000 1.459 209 Q HN 0.280 nan 8.270 nan 0.000 0.422 210 P HA -0.205 nan 4.420 nan 0.000 0.216 210 P C 0.630 177.872 177.300 -0.096 0.000 1.154 210 P CA 1.483 64.514 63.100 -0.114 0.000 0.865 210 P CB 0.019 31.722 31.700 0.005 0.000 0.789 211 F N -2.510 117.450 119.950 0.016 0.000 2.502 211 F HA 0.237 4.764 4.527 0.001 0.000 0.298 211 F C 0.984 176.796 175.800 0.019 0.000 1.111 211 F CA 0.239 58.251 58.000 0.020 0.000 1.445 211 F CB -0.614 38.402 39.000 0.027 0.000 1.081 211 F HN -0.168 nan 8.300 nan 0.000 0.558 212 M N 1.363 120.724 119.600 -0.399 0.000 2.331 212 M HA 0.322 4.802 4.480 0.001 0.000 0.228 212 M C -1.401 174.737 176.300 -0.270 0.000 0.986 212 M CA -0.520 54.663 55.300 -0.196 0.000 0.972 212 M CB 0.958 33.539 32.600 -0.032 0.000 2.359 212 M HN -0.196 nan 8.290 nan 0.000 0.459 213 R N 3.630 124.029 120.500 -0.169 0.000 2.490 213 R HA 0.240 4.581 4.340 0.001 0.000 0.278 213 R C 1.087 177.291 176.300 -0.159 0.000 1.069 213 R CA -0.154 55.840 56.100 -0.175 0.000 1.080 213 R CB 0.496 30.666 30.300 -0.217 0.000 1.030 213 R HN 0.949 nan 8.270 nan 0.000 0.491 214 W N 3.971 125.157 121.300 -0.189 0.000 2.358 214 W HA -0.134 4.526 4.660 0.001 0.000 0.303 214 W C 1.168 177.496 176.519 -0.319 0.000 1.208 214 W CA 0.650 57.852 57.345 -0.238 0.000 1.274 214 W CB -0.448 28.799 29.460 -0.356 0.000 1.138 214 W HN 0.558 nan 8.180 nan 0.000 0.515 215 R N 1.029 120.761 120.500 -1.279 0.000 2.092 215 R HA -0.133 4.208 4.340 0.001 0.000 0.231 215 R C 1.861 177.908 176.300 -0.423 0.000 1.119 215 R CA 1.985 57.383 56.100 -1.169 0.000 0.970 215 R CB -0.348 29.052 30.300 -1.499 0.000 0.864 215 R HN -0.027 nan 8.270 nan 0.000 0.440 216 D N 0.050 120.258 120.400 -0.320 0.000 2.104 216 D HA -0.214 4.426 4.640 0.001 0.000 0.194 216 D C 1.849 178.195 176.300 0.076 0.000 0.994 216 D CA 1.138 55.062 54.000 -0.127 0.000 0.830 216 D CB -0.262 40.526 40.800 -0.020 0.000 0.959 216 D HN 0.236 nan 8.370 nan 0.000 0.452 217 R N -0.254 120.333 120.500 0.144 0.000 2.083 217 R HA -0.172 4.169 4.340 0.001 0.000 0.237 217 R C 2.309 178.819 176.300 0.349 0.000 1.137 217 R CA 1.195 57.451 56.100 0.261 0.000 0.951 217 R CB -0.382 30.028 30.300 0.183 0.000 0.851 217 R HN 0.045 nan 8.270 nan 0.000 0.434 218 F N 1.028 121.025 119.950 0.079 0.000 2.095 218 F HA -0.197 4.331 4.527 0.001 0.000 0.298 218 F C 2.261 178.079 175.800 0.030 0.000 1.104 218 F CA 1.098 59.160 58.000 0.102 0.000 1.232 218 F CB -0.736 38.380 39.000 0.193 0.000 0.987 218 F HN 0.066 nan 8.300 nan 0.000 0.475 219 L N -1.836 119.468 121.223 0.134 0.000 2.027 219 L HA -0.243 4.098 4.340 0.001 0.000 0.206 219 L C 2.483 179.321 176.870 -0.054 0.000 1.074 219 L CA 1.240 56.055 54.840 -0.042 0.000 0.745 219 L CB -0.579 41.336 42.059 -0.240 0.000 0.898 219 L HN 0.035 nan 8.230 nan 0.000 0.433 220 F N -0.932 119.053 119.950 0.058 0.000 2.186 220 F HA -0.175 4.352 4.527 0.001 0.000 0.299 220 F C 2.365 178.174 175.800 0.015 0.000 1.090 220 F CA 0.938 58.962 58.000 0.040 0.000 1.307 220 F CB -0.890 38.142 39.000 0.053 0.000 1.019 220 F HN -0.205 nan 8.300 nan 0.000 0.489 221 V N -0.207 119.812 119.914 0.175 0.000 2.358 221 V HA -0.286 3.834 4.120 0.001 0.000 0.246 221 V C 2.591 178.653 176.094 -0.052 0.000 1.047 221 V CA 1.607 63.903 62.300 -0.007 0.000 1.035 221 V CB -1.309 30.407 31.823 -0.178 0.000 0.658 221 V HN 0.339 nan 8.190 nan 0.000 0.452 222 A N -0.369 122.428 122.820 -0.038 0.000 1.892 222 A HA -0.330 3.991 4.320 0.001 0.000 0.218 222 A C 2.283 179.820 177.584 -0.078 0.000 1.188 222 A CA 2.283 54.245 52.037 -0.126 0.000 0.631 222 A CB -0.638 18.372 19.000 0.017 0.000 0.822 222 A HN 0.621 nan 8.150 nan 0.000 0.447 223 E N -0.317 119.925 120.200 0.070 0.000 2.070 223 E HA -0.197 4.154 4.350 0.001 0.000 0.197 223 E C 2.185 178.825 176.600 0.066 0.000 1.004 223 E CA 1.238 57.708 56.400 0.116 0.000 0.805 223 E CB -0.274 29.506 29.700 0.134 0.000 0.744 223 E HN 0.559 nan 8.360 nan 0.000 0.451 224 A N 0.970 123.821 122.820 0.052 0.000 1.877 224 A HA -0.169 4.151 4.320 0.001 0.000 0.216 224 A C 2.174 179.803 177.584 0.076 0.000 1.186 224 A CA 1.382 53.464 52.037 0.076 0.000 0.620 224 A CB -0.633 18.430 19.000 0.105 0.000 0.822 224 A HN 0.325 nan 8.150 nan 0.000 0.443 225 I N -1.751 118.791 120.570 -0.046 0.000 2.163 225 I HA -0.300 3.871 4.170 0.001 0.000 0.243 225 I C 2.378 178.472 176.117 -0.039 0.000 1.085 225 I CA 1.553 62.790 61.300 -0.106 0.000 1.347 225 I CB -0.434 37.378 38.000 -0.313 0.000 1.044 225 I HN 0.386 nan 8.210 nan 0.000 0.408 226 Y N 0.687 121.025 120.300 0.063 0.000 2.314 226 Y HA -0.179 4.372 4.550 0.001 0.000 0.293 226 Y C 2.514 178.438 175.900 0.039 0.000 1.129 226 Y CA 0.950 59.077 58.100 0.045 0.000 1.201 226 Y CB -0.727 37.752 38.460 0.032 0.000 0.999 226 Y HN 0.104 nan 8.280 nan 0.000 0.541 227 K N 0.257 120.753 120.400 0.161 0.000 2.002 227 K HA -0.153 4.168 4.320 0.001 0.000 0.209 227 K C 2.320 179.026 176.600 0.177 0.000 1.048 227 K CA 1.277 57.608 56.287 0.072 0.000 0.930 227 K CB -0.280 32.122 32.500 -0.164 0.000 0.714 227 K HN 0.202 nan 8.250 nan 0.000 0.438 228 A N 1.004 123.985 122.820 0.267 0.000 1.933 228 A HA -0.234 4.086 4.320 0.001 0.000 0.218 228 A C 2.086 179.754 177.584 0.139 0.000 1.175 228 A CA 1.715 53.904 52.037 0.253 0.000 0.628 228 A CB -0.615 18.500 19.000 0.192 0.000 0.814 228 A HN 0.586 nan 8.150 nan 0.000 0.444 229 Q N -0.568 119.308 119.800 0.128 0.000 2.079 229 Q HA -0.090 4.251 4.340 0.001 0.000 0.200 229 Q C 2.144 178.201 176.000 0.095 0.000 0.974 229 Q CA 1.517 57.382 55.803 0.103 0.000 0.840 229 Q CB -0.338 28.486 28.738 0.142 0.000 0.898 229 Q HN 0.594 nan 8.270 nan 0.000 0.430 230 A N 0.655 123.540 122.820 0.108 0.000 1.930 230 A HA -0.223 4.098 4.320 0.001 0.000 0.217 230 A C 1.877 179.503 177.584 0.071 0.000 1.175 230 A CA 1.580 53.664 52.037 0.078 0.000 0.627 230 A CB -0.589 18.452 19.000 0.068 0.000 0.815 230 A HN 0.613 nan 8.150 nan 0.000 0.443 231 E N -0.444 119.812 120.200 0.094 0.000 2.072 231 E HA -0.156 4.194 4.350 0.001 0.000 0.191 231 E C 2.023 178.660 176.600 0.061 0.000 0.985 231 E CA 1.765 58.220 56.400 0.092 0.000 0.801 231 E CB -0.051 29.741 29.700 0.152 0.000 0.750 231 E HN 0.728 nan 8.360 nan 0.000 0.452 232 T N -3.822 110.764 114.554 0.053 0.000 3.051 232 T HA 0.218 4.568 4.350 0.001 0.000 0.255 232 T C 1.550 176.264 174.700 0.024 0.000 1.085 232 T CA 0.609 62.726 62.100 0.028 0.000 1.109 232 T CB 0.412 69.287 68.868 0.012 0.000 0.921 232 T HN 0.320 nan 8.240 nan 0.000 0.488 233 G N 1.379 110.198 108.800 0.031 0.000 2.155 233 G HA2 -0.229 3.732 3.960 0.001 0.000 0.257 233 G HA3 -0.229 3.732 3.960 0.001 0.000 0.257 233 G C -0.273 174.637 174.900 0.016 0.000 0.983 233 G CA 0.324 45.439 45.100 0.026 0.000 0.676 233 G HN 0.685 nan 8.290 nan 0.000 0.528 234 E N -0.642 119.562 120.200 0.007 0.000 2.207 234 E HA 0.529 4.879 4.350 0.001 0.000 0.270 234 E C 0.244 176.834 176.600 -0.016 0.000 0.927 234 E CA -1.115 55.276 56.400 -0.015 0.000 0.799 234 E CB 2.437 32.113 29.700 -0.039 0.000 1.172 234 E HN 0.054 nan 8.360 nan 0.000 0.404 235 V N 3.646 123.542 119.914 -0.030 0.000 2.599 235 V HA -0.010 4.111 4.120 0.001 0.000 0.300 235 V C 0.255 176.304 176.094 -0.076 0.000 1.034 235 V CA 0.490 62.775 62.300 -0.024 0.000 1.115 235 V CB -0.046 31.762 31.823 -0.026 0.000 0.934 235 V HN 0.513 nan 8.190 nan 0.000 0.485 236 K N 3.111 123.492 120.400 -0.032 0.000 2.340 236 K HA 0.851 5.171 4.320 0.001 0.000 0.244 236 K C 0.016 176.628 176.600 0.020 0.000 0.973 236 K CA -0.444 55.804 56.287 -0.065 0.000 0.828 236 K CB 2.437 34.924 32.500 -0.022 0.000 1.226 236 K HN 0.832 nan 8.250 nan 0.000 0.437 237 G N -0.006 108.852 108.800 0.097 0.000 2.684 237 G HA2 0.393 4.354 3.960 0.001 0.000 0.290 237 G HA3 0.393 4.354 3.960 0.001 0.000 0.290 237 G C -1.945 173.144 174.900 0.315 0.000 1.425 237 G CA -0.291 44.981 45.100 0.286 0.000 0.822 237 G HN 0.551 nan 8.290 nan 0.000 0.482 238 H N 0.186 119.322 119.070 0.110 0.000 2.877 238 H HA 0.342 4.898 4.556 0.001 0.000 0.347 238 H C -1.216 174.122 175.328 0.017 0.000 1.042 238 H CA -0.562 55.478 56.048 -0.014 0.000 1.276 238 H CB 1.465 31.213 29.762 -0.022 0.000 1.681 238 H HN 0.364 nan 8.280 nan 0.000 0.521 239 Y N 5.441 125.483 120.300 -0.430 0.000 2.674 239 Y HA 0.134 4.684 4.550 0.001 0.000 0.354 239 Y C 0.623 176.401 175.900 -0.203 0.000 1.089 239 Y CA -0.621 57.292 58.100 -0.311 0.000 1.444 239 Y CB -0.424 37.803 38.460 -0.387 0.000 1.187 239 Y HN 0.328 nan 8.280 nan 0.000 0.523 240 L N 3.883 125.132 121.223 0.043 0.000 2.313 240 L HA 0.186 4.526 4.340 0.001 0.000 0.282 240 L C 0.658 177.545 176.870 0.029 0.000 1.092 240 L CA -0.043 54.746 54.840 -0.084 0.000 0.831 240 L CB 0.413 42.077 42.059 -0.659 0.000 1.159 240 L HN 0.626 nan 8.230 nan 0.000 0.442 241 N N 2.032 120.825 118.700 0.156 0.000 2.431 241 N HA 0.156 4.897 4.740 0.001 0.000 0.265 241 N C 0.634 176.273 175.510 0.215 0.000 1.184 241 N CA -0.083 53.072 53.050 0.176 0.000 0.943 241 N CB 1.024 39.600 38.487 0.148 0.000 1.080 241 N HN 0.780 nan 8.380 nan 0.000 0.477 242 A N 2.755 125.664 122.820 0.149 0.000 2.238 242 A HA 0.063 4.383 4.320 0.001 0.000 0.210 242 A C 0.698 178.300 177.584 0.029 0.000 1.179 242 A CA 0.020 52.090 52.037 0.056 0.000 0.827 242 A CB 0.042 19.048 19.000 0.011 0.000 0.856 242 A HN 0.595 nan 8.150 nan 0.000 0.488 243 T N 1.873 116.499 114.554 0.121 0.000 2.866 243 T HA 0.421 4.772 4.350 0.001 0.000 0.293 243 T C 0.224 174.919 174.700 -0.008 0.000 1.005 243 T CA 0.914 63.082 62.100 0.113 0.000 1.162 243 T CB 0.497 69.365 68.868 0.000 0.000 0.968 243 T HN 0.689 nan 8.240 nan 0.000 0.530 244 A N 2.597 125.406 122.820 -0.017 0.000 2.583 244 A HA 0.822 5.142 4.320 0.001 0.000 0.289 244 A C 1.332 178.886 177.584 -0.051 0.000 1.151 244 A CA -0.312 51.679 52.037 -0.077 0.000 0.695 244 A CB 0.719 19.626 19.000 -0.155 0.000 1.290 244 A HN 0.748 nan 8.150 nan 0.000 0.419 245 G N -0.757 108.008 108.800 -0.058 0.000 2.448 245 G HA2 0.333 4.293 3.960 0.001 0.000 0.218 245 G HA3 0.333 4.293 3.960 0.001 0.000 0.218 245 G C 0.668 175.545 174.900 -0.039 0.000 1.135 245 G CA 1.770 46.845 45.100 -0.042 0.000 0.784 245 G HN 1.585 nan 8.290 nan 0.000 0.543 246 T N -4.148 110.375 114.554 -0.052 0.000 2.896 246 T HA 0.307 4.657 4.350 0.001 0.000 0.297 246 T C 0.910 175.569 174.700 -0.068 0.000 1.108 246 T CA -0.273 61.798 62.100 -0.049 0.000 1.004 246 T CB 1.398 70.238 68.868 -0.046 0.000 1.159 246 T HN -0.063 nan 8.240 nan 0.000 0.499 247 C N 0.834 120.097 119.300 -0.061 0.000 2.413 247 C HA -0.038 4.423 4.460 0.001 0.000 0.277 247 C C 2.618 177.544 174.990 -0.106 0.000 1.265 247 C CA 0.945 59.914 59.018 -0.081 0.000 1.752 247 C CB -1.340 26.363 27.740 -0.061 0.000 1.998 247 C HN 1.018 nan 8.230 nan 0.000 0.489 248 E N 0.886 121.035 120.200 -0.086 0.000 2.077 248 E HA -0.152 4.198 4.350 0.001 0.000 0.193 248 E C 2.244 178.770 176.600 -0.123 0.000 0.989 248 E CA 1.017 57.364 56.400 -0.089 0.000 0.800 248 E CB -0.290 29.376 29.700 -0.057 0.000 0.746 248 E HN 0.529 nan 8.360 nan 0.000 0.452 249 E N 0.096 120.217 120.200 -0.131 0.000 2.072 249 E HA -0.155 4.195 4.350 0.001 0.000 0.191 249 E C 2.024 178.445 176.600 -0.298 0.000 0.985 249 E CA 0.753 57.038 56.400 -0.192 0.000 0.801 249 E CB -0.269 29.332 29.700 -0.164 0.000 0.750 249 E HN 0.322 nan 8.360 nan 0.000 0.452 250 M N -0.208 119.249 119.600 -0.238 0.000 2.080 250 M HA -0.204 4.277 4.480 0.001 0.000 0.260 250 M C 1.932 178.048 176.300 -0.306 0.000 1.068 250 M CA 1.418 56.565 55.300 -0.255 0.000 1.109 250 M CB 0.004 32.489 32.600 -0.191 0.000 1.342 250 M HN 0.029 nan 8.290 nan 0.000 0.405 251 M N 0.173 119.602 119.600 -0.286 0.000 2.175 251 M HA -0.164 4.316 4.480 0.001 0.000 0.264 251 M C 1.928 178.030 176.300 -0.329 0.000 1.063 251 M CA 1.707 56.795 55.300 -0.353 0.000 1.119 251 M CB -1.196 31.234 32.600 -0.283 0.000 1.377 251 M HN 0.266 nan 8.290 nan 0.000 0.415 252 K N -0.239 120.004 120.400 -0.261 0.000 2.103 252 K HA -0.155 4.165 4.320 0.001 0.000 0.207 252 K C 2.154 178.572 176.600 -0.303 0.000 1.048 252 K CA 1.342 57.512 56.287 -0.196 0.000 0.930 252 K CB -0.060 32.369 32.500 -0.118 0.000 0.716 252 K HN 0.316 nan 8.250 nan 0.000 0.444 253 R N -0.016 120.122 120.500 -0.602 0.000 2.062 253 R HA -0.038 4.302 4.340 0.001 0.000 0.229 253 R C 2.403 178.653 176.300 -0.082 0.000 1.128 253 R CA 1.152 56.814 56.100 -0.730 0.000 0.960 253 R CB -0.333 29.430 30.300 -0.894 0.000 0.855 253 R HN 0.160 nan 8.270 nan 0.000 0.432 254 A N 1.232 123.960 122.820 -0.153 0.000 1.908 254 A HA -0.066 4.254 4.320 0.001 0.000 0.218 254 A C 1.422 179.018 177.584 0.020 0.000 1.181 254 A CA 0.961 52.946 52.037 -0.087 0.000 0.627 254 A CB -0.536 18.242 19.000 -0.369 0.000 0.818 254 A HN 0.061 nan 8.150 nan 0.000 0.445 258 K N 0.817 121.354 120.400 0.229 0.000 2.032 258 K HA -0.179 4.141 4.320 0.001 0.000 0.209 258 K C 1.443 178.142 176.600 0.165 0.000 1.048 258 K CA 2.032 58.437 56.287 0.197 0.000 0.927 258 K CB -0.185 32.460 32.500 0.242 0.000 0.712 258 K HN 0.623 nan 8.250 nan 0.000 0.441 259 E N 0.302 120.606 120.200 0.173 0.000 2.274 259 E HA -0.097 4.254 4.350 0.001 0.000 0.194 259 E C 1.804 178.491 176.600 0.144 0.000 0.996 259 E CA 0.579 57.064 56.400 0.141 0.000 0.840 259 E CB 0.083 29.863 29.700 0.132 0.000 0.772 259 E HN 0.341 nan 8.360 nan 0.000 0.491 260 L N -0.551 120.778 121.223 0.177 0.000 2.558 260 L HA 0.140 4.480 4.340 0.001 0.000 0.225 260 L C 1.411 178.426 176.870 0.243 0.000 1.128 260 L CA 0.342 55.302 54.840 0.200 0.000 0.868 260 L CB 0.094 42.275 42.059 0.204 0.000 1.006 260 L HN 0.253 nan 8.230 nan 0.000 0.454 261 G N 0.766 109.683 108.800 0.196 0.000 2.143 261 G HA2 -0.264 3.697 3.960 0.001 0.000 0.248 261 G HA3 -0.264 3.697 3.960 0.001 0.000 0.248 261 G C 0.381 175.418 174.900 0.227 0.000 0.991 261 G CA 0.294 45.513 45.100 0.199 0.000 0.689 261 G HN 0.258 nan 8.290 nan 0.000 0.522 262 V N -2.216 117.799 119.914 0.169 0.000 2.834 262 V HA 0.710 4.830 4.120 0.001 0.000 0.301 262 V C -0.040 176.107 176.094 0.087 0.000 1.066 262 V CA -0.888 61.465 62.300 0.088 0.000 1.052 262 V CB 1.232 33.053 31.823 -0.003 0.000 1.021 262 V HN 0.047 nan 8.190 nan 0.000 0.480 263 P HA 0.269 nan 4.420 nan 0.000 0.230 263 P C 0.099 177.432 177.300 0.055 0.000 1.168 263 P CA 0.725 63.875 63.100 0.083 0.000 0.793 263 P CB 0.522 32.300 31.700 0.129 0.000 0.851 264 I N -0.211 120.395 120.570 0.060 0.000 2.752 264 I HA 0.379 4.550 4.170 0.001 0.000 0.295 264 I C -1.231 174.893 176.117 0.012 0.000 1.219 264 I CA -1.599 59.706 61.300 0.008 0.000 1.030 264 I CB 2.317 40.304 38.000 -0.022 0.000 1.259 264 I HN -0.250 nan 8.210 nan 0.000 0.423 265 I N 4.536 125.096 120.570 -0.017 0.000 3.108 265 I HA 0.692 4.863 4.170 0.001 0.000 0.312 265 I C -0.871 175.244 176.117 -0.003 0.000 1.095 265 I CA -0.931 60.372 61.300 0.006 0.000 1.000 265 I CB 2.168 40.190 38.000 0.037 0.000 1.229 265 I HN 0.699 nan 8.210 nan 0.000 0.454 266 M N 1.801 121.440 119.600 0.066 0.000 2.690 266 M HA 0.661 5.141 4.480 0.001 0.000 0.302 266 M C -1.481 174.924 176.300 0.176 0.000 1.234 266 M CA -0.542 54.830 55.300 0.119 0.000 0.853 266 M CB 2.220 34.952 32.600 0.219 0.000 1.748 266 M HN 0.815 nan 8.290 nan 0.000 0.469 267 H N -0.443 118.653 119.070 0.044 0.000 2.974 267 H HA 0.437 4.994 4.556 0.001 0.000 0.366 267 H C -2.018 173.347 175.328 0.062 0.000 1.155 267 H CA -0.505 55.559 56.048 0.027 0.000 1.186 267 H CB 1.789 31.551 29.762 -0.000 0.000 1.799 267 H HN 0.772 nan 8.280 nan 0.000 0.541 268 D N 4.816 124.935 120.400 -0.468 0.000 2.441 268 D HA 0.011 4.651 4.640 0.001 0.000 0.221 268 D C 0.678 176.664 176.300 -0.524 0.000 1.156 268 D CA -0.147 53.662 54.000 -0.318 0.000 0.896 268 D CB -0.038 40.612 40.800 -0.250 0.000 1.028 268 D HN 0.617 nan 8.370 nan 0.000 0.509 269 Y N 1.073 121.110 120.300 -0.438 0.000 2.373 269 Y HA 0.006 4.556 4.550 0.001 0.000 0.293 269 Y C 1.332 176.940 175.900 -0.487 0.000 1.129 269 Y CA 0.733 58.592 58.100 -0.402 0.000 1.226 269 Y CB -0.419 37.896 38.460 -0.243 0.000 1.000 269 Y HN 0.226 nan 8.280 nan 0.000 0.549 270 L N 0.417 121.098 121.223 -0.902 0.000 2.202 270 L HA -0.035 4.305 4.340 0.001 0.000 0.205 270 L C 2.594 179.193 176.870 -0.451 0.000 1.083 270 L CA 1.445 55.788 54.840 -0.829 0.000 0.790 270 L CB -0.665 40.941 42.059 -0.756 0.000 0.942 270 L HN 0.422 nan 8.230 nan 0.000 0.452 271 T N -3.694 110.656 114.554 -0.340 0.000 2.978 271 T HA 0.011 4.362 4.350 0.001 0.000 0.262 271 T C 1.885 176.468 174.700 -0.195 0.000 1.063 271 T CA 0.780 62.744 62.100 -0.225 0.000 1.140 271 T CB -0.424 68.340 68.868 -0.173 0.000 0.886 271 T HN 0.295 nan 8.240 nan 0.000 0.470 272 G N 1.375 110.027 108.800 -0.246 0.000 2.394 272 G HA2 0.435 4.395 3.960 0.001 0.000 0.214 272 G HA3 0.435 4.395 3.960 0.001 0.000 0.214 272 G C 0.869 175.739 174.900 -0.051 0.000 1.176 272 G CA 0.249 45.286 45.100 -0.104 0.000 0.786 272 G HN 1.248 nan 8.290 nan 0.000 0.533 273 G N -2.003 106.707 108.800 -0.149 0.000 2.539 273 G HA2 0.001 3.961 3.960 0.001 0.000 0.686 273 G HA3 0.001 3.961 3.960 0.001 0.000 0.686 273 G C 0.107 174.941 174.900 -0.110 0.000 1.258 273 G CA -0.180 44.811 45.100 -0.183 0.000 0.846 273 G HN 0.073 nan 8.290 nan 0.000 0.647 274 F N 0.583 120.527 119.950 -0.011 0.000 2.171 274 F HA -0.001 4.527 4.527 0.001 0.000 0.300 274 F C 3.103 178.924 175.800 0.034 0.000 1.090 274 F CA 2.310 60.318 58.000 0.013 0.000 1.293 274 F CB -0.578 38.377 39.000 -0.075 0.000 1.013 274 F HN 0.552 nan 8.300 nan 0.000 0.486 275 T N -0.181 114.490 114.554 0.195 0.000 2.674 275 T HA -0.184 4.166 4.350 0.001 0.000 0.265 275 T C 2.334 177.076 174.700 0.071 0.000 1.039 275 T CA 1.451 63.621 62.100 0.117 0.000 1.150 275 T CB -0.728 68.188 68.868 0.080 0.000 0.864 275 T HN 0.272 nan 8.240 nan 0.000 0.427 276 A N 2.020 124.872 122.820 0.052 0.000 1.902 276 A HA -0.169 4.152 4.320 0.001 0.000 0.217 276 A C 2.262 179.796 177.584 -0.084 0.000 1.181 276 A CA 1.725 53.752 52.037 -0.015 0.000 0.623 276 A CB -0.852 18.156 19.000 0.014 0.000 0.818 276 A HN 0.555 nan 8.150 nan 0.000 0.443 277 N N -0.639 118.089 118.700 0.047 0.000 2.120 277 N HA -0.145 4.595 4.740 0.001 0.000 0.188 277 N C 1.630 177.158 175.510 0.029 0.000 1.024 277 N CA 2.034 55.111 53.050 0.045 0.000 0.852 277 N CB -0.155 38.487 38.487 0.259 0.000 1.003 277 N HN 0.444 nan 8.380 nan 0.000 0.424 278 T N 0.080 114.689 114.554 0.091 0.000 2.746 278 T HA -0.051 4.299 4.350 0.001 0.000 0.267 278 T C 2.114 176.831 174.700 0.028 0.000 1.039 278 T CA 1.212 63.360 62.100 0.079 0.000 1.142 278 T CB -0.271 68.665 68.868 0.114 0.000 0.866 278 T HN 0.210 nan 8.240 nan 0.000 0.444 279 S N 1.297 117.001 115.700 0.006 0.000 2.370 279 S HA -0.051 4.420 4.470 0.001 0.000 0.226 279 S C 1.929 176.525 174.600 -0.007 0.000 1.033 279 S CA 0.770 58.967 58.200 -0.006 0.000 1.011 279 S CB -0.486 62.697 63.200 -0.028 0.000 0.852 279 S HN 0.238 nan 8.310 nan 0.000 0.457 280 L N 1.757 122.935 121.223 -0.074 0.000 2.056 280 L HA 0.037 4.378 4.340 0.001 0.000 0.207 280 L C 2.371 179.249 176.870 0.012 0.000 1.078 280 L CA 1.745 56.541 54.840 -0.075 0.000 0.749 280 L CB -1.023 40.887 42.059 -0.247 0.000 0.901 280 L HN 0.252 nan 8.230 nan 0.000 0.433 281 A N -0.353 122.459 122.820 -0.014 0.000 1.908 281 A HA -0.203 4.117 4.320 0.001 0.000 0.218 281 A C 2.268 179.845 177.584 -0.012 0.000 1.181 281 A CA 2.132 54.160 52.037 -0.015 0.000 0.627 281 A CB -0.862 18.125 19.000 -0.022 0.000 0.818 281 A HN 0.501 nan 8.150 nan 0.000 0.445 282 I N -2.226 118.350 120.570 0.009 0.000 2.226 282 I HA -0.256 3.915 4.170 0.001 0.000 0.245 282 I C 2.448 178.574 176.117 0.015 0.000 1.100 282 I CA 1.697 62.999 61.300 0.002 0.000 1.374 282 I CB -0.412 37.595 38.000 0.012 0.000 1.057 282 I HN 0.531 nan 8.210 nan 0.000 0.413 283 Y N 0.988 121.262 120.300 -0.044 0.000 2.165 283 Y HA -0.336 4.214 4.550 0.001 0.000 0.286 283 Y C 2.725 178.614 175.900 -0.018 0.000 1.155 283 Y CA 1.673 59.755 58.100 -0.030 0.000 1.164 283 Y CB -0.390 38.049 38.460 -0.035 0.000 0.978 283 Y HN 0.195 nan 8.280 nan 0.000 0.513 284 C N 0.025 119.374 119.300 0.083 0.000 2.429 284 C HA -0.139 4.321 4.460 0.001 0.000 0.277 284 C C 2.742 177.699 174.990 -0.056 0.000 1.262 284 C CA 1.382 60.425 59.018 0.041 0.000 1.733 284 C CB -1.200 26.586 27.740 0.076 0.000 2.010 284 C HN 0.577 nan 8.230 nan 0.000 0.483 285 R N 1.803 122.216 120.500 -0.146 0.000 2.083 285 R HA -0.119 4.222 4.340 0.001 0.000 0.237 285 R C 1.485 177.703 176.300 -0.138 0.000 1.137 285 R CA 2.062 58.033 56.100 -0.215 0.000 0.951 285 R CB -0.866 29.324 30.300 -0.183 0.000 0.851 285 R HN 0.435 nan 8.270 nan 0.000 0.434 286 D N -0.503 119.799 120.400 -0.163 0.000 2.317 286 D HA -0.023 4.618 4.640 0.001 0.000 0.211 286 D C 0.406 176.584 176.300 -0.202 0.000 0.966 286 D CA 0.773 54.671 54.000 -0.169 0.000 0.876 286 D CB 0.053 40.747 40.800 -0.177 0.000 0.927 286 D HN 0.355 nan 8.370 nan 0.000 0.519 287 N N -0.771 117.776 118.700 -0.254 0.000 2.159 287 N HA 0.110 4.851 4.740 0.001 0.000 0.217 287 N C 0.823 176.302 175.510 -0.051 0.000 1.223 287 N CA 0.348 53.267 53.050 -0.219 0.000 0.896 287 N CB 1.941 40.150 38.487 -0.463 0.000 1.064 287 N HN 0.052 nan 8.380 nan 0.000 0.518 288 G N 1.721 110.548 108.800 0.045 0.000 2.198 288 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 288 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 288 G C -0.189 174.763 174.900 0.088 0.000 1.042 288 G CA 0.063 45.246 45.100 0.138 0.000 0.791 288 G HN 0.233 nan 8.290 nan 0.000 0.502 289 L N 0.006 121.326 121.223 0.163 0.000 2.307 289 L HA 0.551 4.891 4.340 0.001 0.000 0.282 289 L C 1.176 178.132 176.870 0.144 0.000 1.051 289 L CA -1.053 53.853 54.840 0.110 0.000 0.804 289 L CB 1.212 43.349 42.059 0.129 0.000 1.197 289 L HN 0.074 nan 8.230 nan 0.000 0.431 290 L N 3.720 124.934 121.223 -0.015 0.000 2.439 290 L HA 0.216 4.557 4.340 0.001 0.000 0.269 290 L C -0.392 176.426 176.870 -0.087 0.000 1.179 290 L CA -0.245 54.568 54.840 -0.045 0.000 0.828 290 L CB 0.827 42.781 42.059 -0.176 0.000 1.106 290 L HN 0.387 nan 8.230 nan 0.000 0.467 291 L N 2.712 123.853 121.223 -0.137 0.000 2.342 291 L HA 0.347 4.688 4.340 0.001 0.000 0.276 291 L C -0.556 176.135 176.870 -0.299 0.000 0.997 291 L CA -0.242 54.504 54.840 -0.157 0.000 0.838 291 L CB 1.059 43.075 42.059 -0.072 0.000 1.224 291 L HN 0.457 nan 8.230 nan 0.000 0.416 292 H N 5.388 124.174 119.070 -0.473 0.000 2.620 292 H HA 0.557 5.113 4.556 0.001 0.000 0.313 292 H C -0.843 174.362 175.328 -0.204 0.000 1.075 292 H CA -0.436 55.290 56.048 -0.537 0.000 1.397 292 H CB 0.750 29.918 29.762 -0.990 0.000 1.446 292 H HN 0.502 nan 8.280 nan 0.000 0.493 293 I N 5.851 126.073 120.570 -0.580 0.000 2.339 293 I HA 0.116 4.286 4.170 0.001 0.000 0.290 293 I C 0.123 176.080 176.117 -0.267 0.000 0.994 293 I CA -0.405 60.706 61.300 -0.314 0.000 1.191 293 I CB 0.804 38.609 38.000 -0.326 0.000 1.343 293 I HN 0.723 nan 8.210 nan 0.000 0.458 294 H N 7.461 126.446 119.070 -0.141 0.000 2.473 294 H HA 0.321 4.878 4.556 0.001 0.000 0.327 294 H C 0.345 175.644 175.328 -0.048 0.000 1.105 294 H CA -0.435 55.495 56.048 -0.196 0.000 1.280 294 H CB 1.451 31.120 29.762 -0.154 0.000 1.450 294 H HN 0.580 nan 8.280 nan 0.000 0.492 295 R N 3.093 123.418 120.500 -0.292 0.000 2.568 295 R HA 0.416 4.757 4.340 0.001 0.000 0.288 295 R C 0.117 176.444 176.300 0.045 0.000 1.077 295 R CA -0.468 55.643 56.100 0.018 0.000 1.102 295 R CB -0.023 30.258 30.300 -0.032 0.000 1.278 295 R HN 0.367 nan 8.270 nan 0.000 0.560 296 A N 1.594 124.532 122.820 0.195 0.000 2.598 296 A HA 0.029 4.350 4.320 0.001 0.000 0.239 296 A C 0.944 178.523 177.584 -0.007 0.000 1.032 296 A CA 0.988 53.120 52.037 0.157 0.000 0.760 296 A CB -0.233 18.835 19.000 0.113 0.000 0.946 296 A HN 0.884 nan 8.150 nan 0.000 0.512 297 M N 0.531 120.112 119.600 -0.033 0.000 3.007 297 M HA -0.302 4.179 4.480 0.001 0.000 0.210 297 M C 0.977 177.208 176.300 -0.115 0.000 0.585 297 M CA 1.919 57.160 55.300 -0.099 0.000 0.804 297 M CB -2.053 30.477 32.600 -0.116 0.000 2.870 297 M HN 1.274 nan 8.290 nan 0.000 0.297 298 H N -0.709 118.295 119.070 -0.110 0.000 2.387 298 H HA 0.208 4.764 4.556 0.001 0.000 0.299 298 H C 1.723 177.016 175.328 -0.058 0.000 1.099 298 H CA 2.052 58.061 56.048 -0.064 0.000 1.315 298 H CB -0.540 29.215 29.762 -0.012 0.000 1.380 298 H HN 0.506 nan 8.280 nan 0.000 0.513 299 A N 1.105 123.381 122.820 -0.906 0.000 2.119 299 A HA 0.005 4.326 4.320 0.001 0.000 0.217 299 A C 2.482 179.914 177.584 -0.252 0.000 1.153 299 A CA 1.010 52.691 52.037 -0.594 0.000 0.692 299 A CB -0.698 17.939 19.000 -0.606 0.000 0.799 299 A HN 0.360 nan 8.150 nan 0.000 0.458 300 V N -0.121 119.677 119.914 -0.193 0.000 2.407 300 V HA -0.260 3.861 4.120 0.001 0.000 0.248 300 V C 2.243 178.304 176.094 -0.054 0.000 1.055 300 V CA 2.203 64.442 62.300 -0.101 0.000 1.049 300 V CB -0.537 31.235 31.823 -0.085 0.000 0.662 300 V HN 0.621 nan 8.190 nan 0.000 0.455 301 I N 0.595 121.134 120.570 -0.051 0.000 2.731 301 I HA -0.024 4.147 4.170 0.001 0.000 0.260 301 I C 1.711 177.836 176.117 0.015 0.000 1.138 301 I CA 1.155 62.451 61.300 -0.007 0.000 1.461 301 I CB -0.130 37.874 38.000 0.007 0.000 1.128 301 I HN 0.462 nan 8.210 nan 0.000 0.438 302 D N -0.395 120.006 120.400 0.001 0.000 2.433 302 D HA -0.027 4.613 4.640 0.001 0.000 0.211 302 D C 1.819 178.109 176.300 -0.017 0.000 1.114 302 D CA -0.054 53.956 54.000 0.016 0.000 0.837 302 D CB 0.053 40.902 40.800 0.082 0.000 0.984 302 D HN -0.045 nan 8.370 nan 0.000 0.505 303 R N 0.237 120.721 120.500 -0.028 0.000 2.062 303 R HA 0.065 4.405 4.340 0.001 0.000 0.226 303 R C 0.470 176.787 176.300 0.028 0.000 1.125 303 R CA 1.070 57.156 56.100 -0.023 0.000 0.966 303 R CB -0.093 30.174 30.300 -0.055 0.000 0.861 303 R HN 0.045 nan 8.270 nan 0.000 0.433 304 Q N 0.529 120.360 119.800 0.052 0.000 2.259 304 Q HA 0.077 4.417 4.340 0.001 0.000 0.249 304 Q C 0.316 176.383 176.000 0.112 0.000 0.914 304 Q CA 0.027 55.877 55.803 0.080 0.000 0.904 304 Q CB 1.396 30.188 28.738 0.089 0.000 1.213 304 Q HN 0.242 nan 8.270 nan 0.000 0.428 305 R N 2.254 122.820 120.500 0.109 0.000 2.115 305 R HA -0.136 4.205 4.340 0.001 0.000 0.230 305 R C 1.292 177.667 176.300 0.125 0.000 1.111 305 R CA 1.667 57.841 56.100 0.123 0.000 0.976 305 R CB 0.282 30.644 30.300 0.103 0.000 0.870 305 R HN 0.651 nan 8.270 nan 0.000 0.445 306 N N -1.166 117.612 118.700 0.130 0.000 2.392 306 N HA -0.098 4.642 4.740 0.001 0.000 0.177 306 N C -0.394 175.245 175.510 0.214 0.000 1.066 306 N CA 0.607 53.742 53.050 0.141 0.000 0.895 306 N CB 0.124 38.684 38.487 0.120 0.000 0.988 306 N HN 0.264 nan 8.380 nan 0.000 0.457 307 H N -1.401 117.742 119.070 0.121 0.000 3.029 307 H HA 0.573 5.129 4.556 0.001 0.000 0.358 307 H C 0.079 175.514 175.328 0.178 0.000 1.129 307 H CA 0.388 56.539 56.048 0.173 0.000 1.230 307 H CB 1.457 31.306 29.762 0.146 0.000 1.827 307 H HN 0.329 nan 8.280 nan 0.000 0.530 308 G N 2.562 111.312 108.800 -0.083 0.000 2.255 308 G HA2 -0.008 3.952 3.960 0.001 0.000 0.216 308 G HA3 -0.008 3.952 3.960 0.001 0.000 0.216 308 G C -1.553 173.359 174.900 0.020 0.000 1.307 308 G CA -0.308 44.772 45.100 -0.033 0.000 1.162 308 G HN 0.645 nan 8.290 nan 0.000 0.494 309 I N 0.981 121.559 120.570 0.014 0.000 2.534 309 I HA 0.326 4.496 4.170 0.001 0.000 0.288 309 I C 0.116 176.293 176.117 0.100 0.000 1.077 309 I CA -0.870 60.456 61.300 0.043 0.000 1.051 309 I CB 2.006 40.004 38.000 -0.003 0.000 1.234 309 I HN 0.675 nan 8.210 nan 0.000 0.425 310 H N 4.856 123.952 119.070 0.044 0.000 2.790 310 H HA -0.002 4.554 4.556 0.001 0.000 0.358 310 H C 0.461 175.849 175.328 0.100 0.000 1.103 310 H CA 0.670 56.775 56.048 0.094 0.000 1.426 310 H CB 1.068 30.881 29.762 0.085 0.000 1.424 310 H HN 0.654 nan 8.280 nan 0.000 0.599 311 F N 5.216 124.970 119.950 -0.327 0.000 2.202 311 F HA -0.224 4.303 4.527 0.001 0.000 0.301 311 F C 2.601 178.323 175.800 -0.130 0.000 1.082 311 F CA 1.744 59.597 58.000 -0.244 0.000 1.313 311 F CB -0.109 38.594 39.000 -0.495 0.000 1.024 311 F HN 0.680 nan 8.300 nan 0.000 0.495 312 R N -0.294 120.270 120.500 0.107 0.000 2.127 312 R HA -0.127 4.213 4.340 0.001 0.000 0.238 312 R C 1.774 178.039 176.300 -0.058 0.000 1.134 312 R CA 1.980 58.096 56.100 0.028 0.000 0.975 312 R CB -1.420 29.069 30.300 0.315 0.000 0.865 312 R HN 0.297 nan 8.270 nan 0.000 0.447 313 V N 1.946 121.861 119.914 0.001 0.000 2.379 313 V HA -0.162 3.959 4.120 0.001 0.000 0.245 313 V C 2.513 178.636 176.094 0.049 0.000 1.044 313 V CA 1.498 63.801 62.300 0.006 0.000 1.036 313 V CB -0.433 31.374 31.823 -0.026 0.000 0.664 313 V HN 0.268 nan 8.190 nan 0.000 0.453 314 L N 0.303 121.523 121.223 -0.004 0.000 2.127 314 L HA -0.169 4.171 4.340 0.001 0.000 0.211 314 L C 2.699 179.493 176.870 -0.126 0.000 1.089 314 L CA 1.554 56.445 54.840 0.084 0.000 0.757 314 L CB -0.830 41.280 42.059 0.085 0.000 0.899 314 L HN 0.371 nan 8.230 nan 0.000 0.434 315 A N 0.090 122.553 122.820 -0.594 0.000 1.897 315 A HA -0.166 4.155 4.320 0.001 0.000 0.215 315 A C 2.357 179.833 177.584 -0.180 0.000 1.181 315 A CA 1.312 53.027 52.037 -0.536 0.000 0.620 315 A CB -0.272 18.293 19.000 -0.725 0.000 0.821 315 A HN 0.270 nan 8.150 nan 0.000 0.443 316 K N -0.201 120.182 120.400 -0.028 0.000 2.063 316 K HA -0.116 4.204 4.320 0.001 0.000 0.208 316 K C 2.303 178.959 176.600 0.094 0.000 1.048 316 K CA 1.180 57.573 56.287 0.178 0.000 0.928 316 K CB -0.346 32.286 32.500 0.221 0.000 0.713 316 K HN 0.440 nan 8.250 nan 0.000 0.442 317 A N 1.862 124.726 122.820 0.074 0.000 1.902 317 A HA -0.159 4.161 4.320 0.001 0.000 0.217 317 A C 2.050 179.633 177.584 -0.002 0.000 1.181 317 A CA 1.097 53.145 52.037 0.019 0.000 0.623 317 A CB -0.537 18.537 19.000 0.124 0.000 0.818 317 A HN 0.251 nan 8.150 nan 0.000 0.443 318 L N -0.365 120.868 121.223 0.017 0.000 2.056 318 L HA -0.100 4.240 4.340 0.001 0.000 0.207 318 L C 2.441 179.189 176.870 -0.202 0.000 1.078 318 L CA 2.256 56.995 54.840 -0.167 0.000 0.749 318 L CB -0.878 40.825 42.059 -0.595 0.000 0.901 318 L HN 0.545 nan 8.230 nan 0.000 0.433 319 R N -0.517 119.847 120.500 -0.227 0.000 2.105 319 R HA -0.191 4.149 4.340 0.001 0.000 0.239 319 R C 2.278 178.429 176.300 -0.249 0.000 1.135 319 R CA 1.839 57.751 56.100 -0.313 0.000 0.967 319 R CB -0.096 29.862 30.300 -0.570 0.000 0.861 319 R HN 0.371 nan 8.270 nan 0.000 0.442 320 M N -1.027 118.440 119.600 -0.220 0.000 2.123 320 M HA -0.095 4.386 4.480 0.001 0.000 0.263 320 M C 2.488 178.689 176.300 -0.166 0.000 1.069 320 M CA 1.636 56.721 55.300 -0.358 0.000 1.133 320 M CB -0.173 31.928 32.600 -0.832 0.000 1.356 320 M HN 0.114 nan 8.290 nan 0.000 0.415 321 S N -0.283 115.369 115.700 -0.080 0.000 2.382 321 S HA 0.080 4.550 4.470 0.001 0.000 0.228 321 S C 0.839 175.468 174.600 0.049 0.000 1.027 321 S CA 1.227 59.479 58.200 0.086 0.000 0.991 321 S CB -0.360 62.976 63.200 0.227 0.000 0.823 321 S HN 0.665 nan 8.310 nan 0.000 0.469 322 G N -1.459 107.319 108.800 -0.037 0.000 3.239 322 G HA2 0.417 4.377 3.960 0.001 0.000 0.666 322 G HA3 0.417 4.377 3.960 0.001 0.000 0.666 322 G C -0.329 174.506 174.900 -0.109 0.000 1.313 322 G CA -0.472 44.586 45.100 -0.070 0.000 1.001 322 G HN 1.009 nan 8.290 nan 0.000 0.573 323 G N 0.643 109.356 108.800 -0.144 0.000 2.733 323 G HA2 0.602 4.563 3.960 0.001 0.000 0.297 323 G HA3 0.602 4.563 3.960 0.001 0.000 0.297 323 G C -0.106 174.708 174.900 -0.144 0.000 1.452 323 G CA 0.175 45.176 45.100 -0.164 0.000 0.940 323 G HN 0.332 nan 8.290 nan 0.000 0.547 324 D N -0.221 120.093 120.400 -0.143 0.000 2.240 324 D HA 0.076 4.716 4.640 0.001 0.000 0.206 324 D C 0.387 176.711 176.300 0.040 0.000 0.963 324 D CA 1.106 55.057 54.000 -0.082 0.000 0.863 324 D CB 0.299 41.032 40.800 -0.112 0.000 0.973 324 D HN 0.590 nan 8.370 nan 0.000 0.501 325 H N -0.810 118.135 119.070 -0.209 0.000 2.690 325 H HA 0.550 5.106 4.556 0.001 0.000 0.368 325 H C -1.104 174.024 175.328 -0.334 0.000 1.150 325 H CA -1.083 54.815 56.048 -0.250 0.000 1.174 325 H CB 2.684 32.283 29.762 -0.271 0.000 1.684 325 H HN -0.128 nan 8.280 nan 0.000 0.538 326 L N 1.962 123.110 121.223 -0.125 0.000 2.464 326 L HA 0.234 4.574 4.340 0.001 0.000 0.266 326 L C -0.761 176.075 176.870 -0.057 0.000 0.965 326 L CA -0.422 54.337 54.840 -0.136 0.000 0.833 326 L CB 1.546 43.539 42.059 -0.111 0.000 1.296 326 L HN 0.712 nan 8.230 nan 0.000 0.405 327 H N 2.703 121.651 119.070 -0.202 0.000 3.034 327 H HA 0.125 4.682 4.556 0.001 0.000 0.324 327 H C 0.349 175.595 175.328 -0.136 0.000 1.015 327 H CA 0.912 56.845 56.048 -0.193 0.000 1.429 327 H CB 0.962 30.535 29.762 -0.316 0.000 1.429 327 H HN 0.785 nan 8.280 nan 0.000 0.585 328 S N 1.885 117.587 115.700 0.004 0.000 2.578 328 S HA 0.289 4.760 4.470 0.001 0.000 0.228 328 S C 1.012 175.724 174.600 0.186 0.000 1.022 328 S CA 0.115 58.453 58.200 0.231 0.000 0.967 328 S CB 1.085 64.531 63.200 0.410 0.000 0.914 328 S HN 1.078 nan 8.310 nan 0.000 0.515 329 G N 1.137 109.938 108.800 0.001 0.000 2.756 329 G HA2 -0.087 3.873 3.960 0.001 0.000 0.678 329 G HA3 -0.087 3.873 3.960 0.001 0.000 0.678 329 G C 0.290 175.251 174.900 0.101 0.000 1.349 329 G CA 0.255 45.370 45.100 0.024 0.000 0.847 329 G HN 1.024 nan 8.290 nan 0.000 0.548 330 T N -3.332 111.255 114.554 0.055 0.000 2.964 330 T HA 0.639 4.989 4.350 0.001 0.000 0.250 330 T C 2.107 176.853 174.700 0.077 0.000 0.982 330 T CA 1.959 64.100 62.100 0.069 0.000 0.959 330 T CB 0.321 69.126 68.868 -0.105 0.000 1.141 330 T HN 2.790 nan 8.240 nan 0.000 0.494 331 A N 1.028 123.869 122.820 0.034 0.000 2.624 331 A HA -0.270 4.050 4.320 0.001 0.000 0.235 331 A C 1.798 179.387 177.584 0.009 0.000 0.588 331 A CA 2.383 54.431 52.037 0.018 0.000 1.172 331 A CB -2.347 16.652 19.000 -0.003 0.000 1.370 331 A HN 1.503 nan 8.150 nan 0.000 0.695 332 V N -1.927 117.963 119.914 -0.040 0.000 3.660 332 V HA 0.619 4.739 4.120 0.001 0.000 0.276 332 V C 1.429 177.429 176.094 -0.155 0.000 1.317 332 V CA 1.102 63.364 62.300 -0.062 0.000 1.097 332 V CB -0.617 31.154 31.823 -0.087 0.000 0.863 332 V HN 1.622 nan 8.190 nan 0.000 0.438 333 G N 1.489 110.151 108.800 -0.230 0.000 2.531 333 G HA2 0.253 4.213 3.960 0.001 0.000 0.253 333 G HA3 0.253 4.213 3.960 0.001 0.000 0.253 333 G C 0.758 175.364 174.900 -0.491 0.000 1.439 333 G CA 0.089 44.974 45.100 -0.359 0.000 1.056 333 G HN 0.512 nan 8.290 nan 0.000 0.555 334 K N -1.215 118.682 120.400 -0.839 0.000 2.365 334 K HA 0.172 4.492 4.320 0.001 0.000 0.197 334 K C 0.201 176.592 176.600 -0.348 0.000 1.042 334 K CA 0.326 56.070 56.287 -0.905 0.000 0.987 334 K CB -0.199 31.758 32.500 -0.904 0.000 0.779 334 K HN 0.186 nan 8.250 nan 0.000 0.484 335 L N 1.735 122.813 121.223 -0.240 0.000 2.334 335 L HA 0.319 4.659 4.340 0.001 0.000 0.273 335 L C -0.070 176.759 176.870 -0.069 0.000 1.013 335 L CA -0.984 53.776 54.840 -0.133 0.000 0.816 335 L CB 1.793 43.790 42.059 -0.103 0.000 1.278 335 L HN 0.085 nan 8.230 nan 0.000 0.431 336 E N 0.778 120.954 120.200 -0.040 0.000 2.373 336 E HA 0.489 4.839 4.350 0.001 0.000 0.267 336 E C -0.375 176.247 176.600 0.037 0.000 1.032 336 E CA -0.083 56.322 56.400 0.008 0.000 0.889 336 E CB 0.830 30.534 29.700 0.007 0.000 0.984 336 E HN 0.755 nan 8.360 nan 0.000 0.425 337 G N 4.096 112.935 108.800 0.064 0.000 1.885 337 G HA2 -0.021 3.940 3.960 0.001 0.000 0.309 337 G HA3 -0.021 3.940 3.960 0.001 0.000 0.309 337 G C -1.089 173.861 174.900 0.083 0.000 1.751 337 G CA -0.737 44.424 45.100 0.102 0.000 0.949 337 G HN 0.470 nan 8.290 nan 0.000 0.564 338 E N 2.230 122.489 120.200 0.098 0.000 2.392 338 E HA 0.126 4.477 4.350 0.001 0.000 0.264 338 E C 1.447 178.053 176.600 0.011 0.000 1.024 338 E CA -0.548 55.890 56.400 0.064 0.000 0.903 338 E CB 1.039 30.790 29.700 0.085 0.000 0.963 338 E HN 0.592 nan 8.360 nan 0.000 0.432 339 R N 3.279 123.768 120.500 -0.019 0.000 2.094 339 R HA -0.186 4.155 4.340 0.001 0.000 0.239 339 R C 1.431 177.663 176.300 -0.112 0.000 1.137 339 R CA 1.653 57.706 56.100 -0.079 0.000 0.943 339 R CB 0.069 30.331 30.300 -0.063 0.000 0.850 339 R HN 0.495 nan 8.270 nan 0.000 0.433 340 E N 0.114 120.275 120.200 -0.065 0.000 2.072 340 E HA -0.124 4.226 4.350 0.001 0.000 0.191 340 E C 2.127 178.680 176.600 -0.078 0.000 0.985 340 E CA 1.052 57.410 56.400 -0.070 0.000 0.801 340 E CB -0.343 29.335 29.700 -0.036 0.000 0.750 340 E HN 0.204 nan 8.360 nan 0.000 0.452 341 V N 1.408 121.308 119.914 -0.023 0.000 2.343 341 V HA -0.250 3.870 4.120 0.001 0.000 0.247 341 V C 2.332 178.306 176.094 -0.200 0.000 1.051 341 V CA 2.177 64.502 62.300 0.043 0.000 1.036 341 V CB -0.787 31.180 31.823 0.240 0.000 0.654 341 V HN 0.297 nan 8.190 nan 0.000 0.451 342 T N 0.301 114.626 114.554 -0.381 0.000 2.708 342 T HA -0.121 4.229 4.350 0.001 0.000 0.266 342 T C 1.887 176.110 174.700 -0.795 0.000 1.037 342 T CA 1.476 63.015 62.100 -0.935 0.000 1.146 342 T CB -0.304 68.296 68.868 -0.447 0.000 0.865 342 T HN 0.300 nan 8.240 nan 0.000 0.435 343 L N 0.752 121.717 121.223 -0.431 0.000 2.079 343 L HA -0.051 4.289 4.340 0.001 0.000 0.210 343 L C 2.955 179.697 176.870 -0.212 0.000 1.081 343 L CA 1.308 55.966 54.840 -0.303 0.000 0.752 343 L CB -1.010 40.922 42.059 -0.212 0.000 0.896 343 L HN 0.362 nan 8.230 nan 0.000 0.433 344 G N 0.993 109.683 108.800 -0.183 0.000 2.459 344 G HA2 -0.324 3.637 3.960 0.001 0.000 0.217 344 G HA3 -0.324 3.637 3.960 0.001 0.000 0.217 344 G C 1.308 176.239 174.900 0.051 0.000 1.183 344 G CA 1.084 46.157 45.100 -0.045 0.000 0.776 344 G HN 0.488 nan 8.290 nan 0.000 0.552 345 F N 0.627 120.655 119.950 0.131 0.000 2.456 345 F HA 0.231 4.758 4.527 0.001 0.000 0.298 345 F C 2.214 178.095 175.800 0.136 0.000 1.104 345 F CA 0.103 58.196 58.000 0.156 0.000 1.435 345 F CB -0.874 38.260 39.000 0.223 0.000 1.078 345 F HN -0.005 nan 8.300 nan 0.000 0.546 346 V N 1.407 121.368 119.914 0.078 0.000 2.343 346 V HA -0.268 3.853 4.120 0.001 0.000 0.247 346 V C 2.156 178.316 176.094 0.110 0.000 1.051 346 V CA 2.334 64.715 62.300 0.134 0.000 1.036 346 V CB -0.712 31.127 31.823 0.027 0.000 0.654 346 V HN 0.237 nan 8.190 nan 0.000 0.451 347 D N 0.144 120.586 120.400 0.071 0.000 2.104 347 D HA -0.149 4.492 4.640 0.001 0.000 0.194 347 D C 2.114 178.500 176.300 0.144 0.000 0.994 347 D CA 1.253 55.307 54.000 0.089 0.000 0.830 347 D CB -0.357 40.485 40.800 0.070 0.000 0.959 347 D HN 0.333 nan 8.370 nan 0.000 0.452 348 L N -0.170 121.175 121.223 0.203 0.000 2.127 348 L HA -0.160 4.180 4.340 0.001 0.000 0.211 348 L C 2.476 179.445 176.870 0.164 0.000 1.089 348 L CA 0.860 55.887 54.840 0.312 0.000 0.757 348 L CB -0.283 41.979 42.059 0.338 0.000 0.899 348 L HN 0.069 nan 8.230 nan 0.000 0.434 349 M N -1.443 118.203 119.600 0.077 0.000 2.236 349 M HA -0.104 4.377 4.480 0.001 0.000 0.266 349 M C 2.290 178.493 176.300 -0.163 0.000 1.070 349 M CA 1.561 56.814 55.300 -0.078 0.000 1.137 349 M CB -0.093 32.532 32.600 0.041 0.000 1.378 349 M HN 0.103 nan 8.290 nan 0.000 0.426 350 R N -0.457 120.011 120.500 -0.054 0.000 2.146 350 R HA 0.091 4.431 4.340 0.001 0.000 0.206 350 R C -0.062 176.217 176.300 -0.036 0.000 1.049 350 R CA 0.337 56.412 56.100 -0.043 0.000 1.029 350 R CB 0.225 30.538 30.300 0.023 0.000 0.949 350 R HN 0.257 nan 8.270 nan 0.000 0.471 351 D N 0.127 120.539 120.400 0.020 0.000 2.340 351 D HA 0.009 4.649 4.640 0.001 0.000 0.251 351 D C 0.277 176.678 176.300 0.168 0.000 1.080 351 D CA -0.097 53.962 54.000 0.098 0.000 0.971 351 D CB 1.233 42.118 40.800 0.143 0.000 1.137 351 D HN -0.116 nan 8.370 nan 0.000 0.475 352 D N -1.018 119.512 120.400 0.216 0.000 2.213 352 D HA -0.083 4.557 4.640 0.001 0.000 0.205 352 D C -0.653 175.909 176.300 0.436 0.000 0.961 352 D CA 0.633 54.818 54.000 0.307 0.000 0.853 352 D CB 0.261 41.191 40.800 0.218 0.000 0.967 352 D HN 0.312 nan 8.370 nan 0.000 0.496 353 Y N -0.223 120.199 120.300 0.203 0.000 2.362 353 Y HA 0.441 4.992 4.550 0.001 0.000 0.326 353 Y C -1.672 174.303 175.900 0.126 0.000 1.083 353 Y CA -0.977 57.207 58.100 0.139 0.000 1.073 353 Y CB 1.612 40.121 38.460 0.083 0.000 1.211 353 Y HN -0.333 nan 8.280 nan 0.000 0.433 354 V N 5.958 125.769 119.914 -0.172 0.000 2.407 354 V HA 0.338 4.459 4.120 0.001 0.000 0.291 354 V C -0.359 175.617 176.094 -0.197 0.000 1.018 354 V CA -0.972 61.289 62.300 -0.065 0.000 0.842 354 V CB 1.402 33.254 31.823 0.048 0.000 0.996 354 V HN 0.671 nan 8.190 nan 0.000 0.426 355 E N 2.846 123.006 120.200 -0.066 0.000 2.366 355 E HA 0.155 4.505 4.350 0.001 0.000 0.266 355 E C 0.103 176.684 176.600 -0.031 0.000 1.051 355 E CA -0.418 55.956 56.400 -0.043 0.000 0.884 355 E CB 1.160 30.898 29.700 0.062 0.000 1.006 355 E HN 0.565 nan 8.360 nan 0.000 0.417 356 K N 1.974 122.358 120.400 -0.027 0.000 2.550 356 K HA -0.140 4.181 4.320 0.001 0.000 0.280 356 K C -0.596 175.978 176.600 -0.044 0.000 0.987 356 K CA 0.682 56.952 56.287 -0.030 0.000 1.048 356 K CB 0.304 32.789 32.500 -0.024 0.000 0.879 356 K HN 0.288 nan 8.250 nan 0.000 0.491 357 D N 3.772 124.128 120.400 -0.073 0.000 2.474 357 D HA 0.142 4.782 4.640 0.001 0.000 0.234 357 D C 0.233 176.453 176.300 -0.134 0.000 1.323 357 D CA -0.462 53.490 54.000 -0.080 0.000 0.915 357 D CB 0.531 41.304 40.800 -0.045 0.000 1.487 357 D HN 0.491 nan 8.370 nan 0.000 0.524 358 R N 0.685 121.074 120.500 -0.184 0.000 2.193 358 R HA -0.063 4.277 4.340 0.001 0.000 0.229 358 R C 1.795 177.979 176.300 -0.194 0.000 1.110 358 R CA 1.150 57.081 56.100 -0.280 0.000 0.988 358 R CB -0.523 29.599 30.300 -0.296 0.000 0.871 358 R HN 0.491 nan 8.270 nan 0.000 0.458 359 S N 0.109 115.737 115.700 -0.120 0.000 2.507 359 S HA -0.029 4.442 4.470 0.001 0.000 0.235 359 S C 1.478 176.038 174.600 -0.066 0.000 0.988 359 S CA 0.551 58.702 58.200 -0.081 0.000 0.944 359 S CB 0.033 63.198 63.200 -0.058 0.000 0.762 359 S HN 0.265 nan 8.310 nan 0.000 0.526 360 R N 0.104 120.560 120.500 -0.073 0.000 2.543 360 R HA 0.329 4.670 4.340 0.001 0.000 0.323 360 R C 1.071 177.348 176.300 -0.038 0.000 1.002 360 R CA 0.280 56.351 56.100 -0.049 0.000 1.106 360 R CB 0.489 30.762 30.300 -0.045 0.000 1.280 360 R HN 0.489 nan 8.270 nan 0.000 0.549 361 G N 1.826 110.572 108.800 -0.090 0.000 2.143 361 G HA2 -0.270 3.690 3.960 0.001 0.000 0.248 361 G HA3 -0.270 3.690 3.960 0.001 0.000 0.248 361 G C 0.107 174.999 174.900 -0.013 0.000 0.991 361 G CA -0.115 44.935 45.100 -0.083 0.000 0.689 361 G HN 0.282 nan 8.290 nan 0.000 0.522 362 I N 0.730 121.260 120.570 -0.067 0.000 2.281 362 I HA 0.319 4.489 4.170 0.001 0.000 0.293 362 I C 1.289 177.355 176.117 -0.086 0.000 1.085 362 I CA -0.915 60.390 61.300 0.009 0.000 1.257 362 I CB 0.407 38.415 38.000 0.014 0.000 1.430 362 I HN 0.069 nan 8.210 nan 0.000 0.489 363 Y N 5.111 125.301 120.300 -0.184 0.000 2.420 363 Y HA 0.140 4.690 4.550 0.001 0.000 0.292 363 Y C 0.317 175.880 175.900 -0.561 0.000 1.119 363 Y CA 0.653 58.505 58.100 -0.412 0.000 1.229 363 Y CB 0.015 38.087 38.460 -0.646 0.000 1.026 363 Y HN 0.305 nan 8.280 nan 0.000 0.554 364 F N -1.681 118.362 119.950 0.156 0.000 2.576 364 F HA 0.373 4.900 4.527 0.001 0.000 0.313 364 F C 0.223 176.000 175.800 -0.038 0.000 1.078 364 F CA -1.762 56.277 58.000 0.064 0.000 0.921 364 F CB 1.018 40.048 39.000 0.050 0.000 1.232 364 F HN -0.494 nan 8.300 nan 0.000 0.459 365 T N 1.841 116.464 114.554 0.116 0.000 2.888 365 T HA 0.203 4.553 4.350 0.001 0.000 0.301 365 T C -0.387 174.197 174.700 -0.192 0.000 1.001 365 T CA 0.054 62.097 62.100 -0.095 0.000 1.147 365 T CB 0.476 69.271 68.868 -0.121 0.000 0.931 365 T HN 0.423 nan 8.240 nan 0.000 0.541 366 Q N 2.792 122.387 119.800 -0.342 0.000 2.341 366 Q HA 0.314 4.654 4.340 0.001 0.000 0.268 366 Q C -1.399 174.257 176.000 -0.573 0.000 1.013 366 Q CA -0.650 54.886 55.803 -0.446 0.000 0.798 366 Q CB 1.160 29.652 28.738 -0.410 0.000 1.253 366 Q HN 0.487 nan 8.270 nan 0.000 0.457 367 D N 3.912 124.033 120.400 -0.466 0.000 2.329 367 D HA 0.245 4.885 4.640 0.001 0.000 0.232 367 D C -1.042 175.131 176.300 -0.211 0.000 1.088 367 D CA -0.209 53.690 54.000 -0.168 0.000 0.835 367 D CB 0.420 41.269 40.800 0.082 0.000 1.078 367 D HN 0.473 nan 8.370 nan 0.000 0.495 371 M N 3.994 123.675 119.600 0.135 0.000 2.260 371 M HA 0.185 4.665 4.480 0.001 0.000 0.348 371 M C -2.584 173.700 176.300 -0.026 0.000 1.342 371 M CA -0.776 54.564 55.300 0.067 0.000 1.040 371 M CB 0.249 32.922 32.600 0.123 0.000 1.810 371 M HN -0.145 nan 8.290 nan 0.000 0.453 372 P HA 0.107 nan 4.420 nan 0.000 0.268 372 P C -0.430 176.778 177.300 -0.154 0.000 1.208 372 P CA -0.077 62.982 63.100 -0.068 0.000 0.777 372 P CB 0.315 31.986 31.700 -0.048 0.000 0.875 373 G N 0.835 109.562 108.800 -0.122 0.000 2.507 373 G HA2 0.440 4.401 3.960 0.001 0.000 0.271 373 G HA3 0.440 4.401 3.960 0.001 0.000 0.271 373 G C -0.814 174.010 174.900 -0.126 0.000 1.189 373 G CA -0.391 44.611 45.100 -0.163 0.000 0.859 373 G HN 0.358 nan 8.290 nan 0.000 0.542 374 V N 2.206 122.032 119.914 -0.146 0.000 2.435 374 V HA 0.326 4.446 4.120 0.001 0.000 0.290 374 V C 0.308 176.376 176.094 -0.044 0.000 1.030 374 V CA -0.740 61.501 62.300 -0.099 0.000 0.881 374 V CB 1.581 33.312 31.823 -0.154 0.000 0.983 374 V HN 0.806 nan 8.190 nan 0.000 0.445 375 M N 9.343 128.938 119.600 -0.008 0.000 2.184 375 M HA 0.345 4.825 4.480 0.001 0.000 0.351 375 M C -2.351 173.894 176.300 -0.091 0.000 1.395 375 M CA -1.421 53.850 55.300 -0.048 0.000 1.117 375 M CB 0.768 33.309 32.600 -0.099 0.000 1.708 375 M HN 0.354 nan 8.290 nan 0.000 0.468 376 P HA 0.124 nan 4.420 nan 0.000 0.275 376 P C -1.269 175.879 177.300 -0.254 0.000 1.227 376 P CA -0.246 62.817 63.100 -0.062 0.000 0.781 376 P CB 0.689 32.452 31.700 0.105 0.000 0.906 377 V N 2.751 122.481 119.914 -0.306 0.000 2.407 377 V HA 0.502 4.622 4.120 0.001 0.000 0.291 377 V C 0.375 176.161 176.094 -0.514 0.000 1.018 377 V CA -0.818 61.212 62.300 -0.450 0.000 0.842 377 V CB 1.290 32.815 31.823 -0.498 0.000 0.996 377 V HN 0.690 nan 8.190 nan 0.000 0.426 378 A N 3.845 126.304 122.820 -0.601 0.000 2.260 378 A HA 0.827 5.147 4.320 0.001 0.000 0.308 378 A C 0.033 177.358 177.584 -0.432 0.000 1.254 378 A CA -0.227 51.491 52.037 -0.531 0.000 0.874 378 A CB 1.035 19.589 19.000 -0.743 0.000 1.153 378 A HN 0.823 nan 8.150 nan 0.000 0.527 379 S N 1.456 116.974 115.700 -0.304 0.000 2.533 379 S HA 0.749 5.219 4.470 0.001 0.000 0.271 379 S C -0.516 173.984 174.600 -0.167 0.000 1.143 379 S CA 0.371 58.427 58.200 -0.239 0.000 0.891 379 S CB 1.363 64.504 63.200 -0.099 0.000 1.105 379 S HN 2.569 nan 8.310 nan 0.000 0.468 380 G N 1.716 110.403 108.800 -0.189 0.000 2.949 380 G HA2 0.447 4.407 3.960 0.001 0.000 0.658 380 G HA3 0.447 4.407 3.960 0.001 0.000 0.658 380 G C 0.811 175.553 174.900 -0.264 0.000 1.194 380 G CA 0.277 45.275 45.100 -0.171 0.000 1.204 380 G HN 2.107 nan 8.290 nan 0.000 0.524 381 G N 0.372 109.039 108.800 -0.222 0.000 2.176 381 G HA2 -0.033 3.928 3.960 0.001 0.000 0.252 381 G HA3 -0.033 3.928 3.960 0.001 0.000 0.252 381 G C 0.628 175.483 174.900 -0.075 0.000 1.024 381 G CA 0.962 45.919 45.100 -0.240 0.000 0.755 381 G HN 2.285 nan 8.290 nan 0.000 0.507 382 I N -1.948 118.563 120.570 -0.099 0.000 2.577 382 I HA 0.948 5.118 4.170 0.001 0.000 0.305 382 I C 0.233 176.554 176.117 0.341 0.000 0.986 382 I CA -1.251 60.057 61.300 0.014 0.000 1.189 382 I CB 1.546 39.401 38.000 -0.242 0.000 1.355 382 I HN 0.343 nan 8.210 nan 0.000 0.476 383 H N 1.574 121.015 119.070 0.618 0.000 2.942 383 H HA 0.443 4.999 4.556 0.001 0.000 0.316 383 H C 0.640 176.127 175.328 0.264 0.000 1.323 383 H CA -0.425 55.785 56.048 0.270 0.000 1.144 383 H CB 0.617 30.272 29.762 -0.179 0.000 1.866 383 H HN 0.353 nan 8.280 nan 0.000 0.545 384 V N -2.869 117.201 119.914 0.260 0.000 2.370 384 V HA -0.266 3.855 4.120 0.001 0.000 0.252 384 V C 1.362 177.468 176.094 0.020 0.000 1.068 384 V CA 1.909 64.215 62.300 0.009 0.000 1.061 384 V CB -1.265 30.471 31.823 -0.144 0.000 0.656 384 V HN 0.787 nan 8.190 nan 0.000 0.455 385 W N -0.272 121.156 121.300 0.214 0.000 2.465 385 W HA 0.030 4.690 4.660 0.001 0.000 0.268 385 W C 2.640 179.115 176.519 -0.073 0.000 1.242 385 W CA 1.112 58.488 57.345 0.053 0.000 1.248 385 W CB -0.442 29.075 29.460 0.096 0.000 1.118 385 W HN 0.350 nan 8.180 nan 0.000 0.587 386 H N -0.711 118.475 119.070 0.194 0.000 2.547 386 H HA -0.032 4.525 4.556 0.001 0.000 0.272 386 H C 1.885 177.306 175.328 0.155 0.000 0.989 386 H CA 1.083 57.203 56.048 0.120 0.000 1.214 386 H CB -0.409 29.366 29.762 0.022 0.000 1.389 386 H HN 0.189 nan 8.280 nan 0.000 0.577 387 M N 1.464 121.216 119.600 0.252 0.000 2.082 387 M HA -0.074 4.406 4.480 0.001 0.000 0.258 387 M C -0.930 175.470 176.300 0.165 0.000 1.069 387 M CA 1.595 57.019 55.300 0.206 0.000 1.102 387 M CB -0.877 31.788 32.600 0.109 0.000 1.336 387 M HN 0.057 nan 8.290 nan 0.000 0.404 388 P HA -0.092 nan 4.420 nan 0.000 0.215 388 P C 1.138 178.513 177.300 0.124 0.000 1.157 388 P CA 2.241 65.412 63.100 0.118 0.000 0.868 388 P CB -0.357 31.413 31.700 0.117 0.000 0.788 389 A N -0.781 122.128 122.820 0.149 0.000 1.933 389 A HA -0.160 4.160 4.320 0.001 0.000 0.218 389 A C 2.221 179.886 177.584 0.135 0.000 1.175 389 A CA 1.460 53.575 52.037 0.129 0.000 0.628 389 A CB -1.657 17.434 19.000 0.152 0.000 0.814 389 A HN 0.109 nan 8.150 nan 0.000 0.444 390 L N -0.685 120.654 121.223 0.193 0.000 2.027 390 L HA -0.138 4.202 4.340 0.001 0.000 0.206 390 L C 2.495 179.533 176.870 0.280 0.000 1.074 390 L CA 1.015 56.022 54.840 0.279 0.000 0.745 390 L CB -0.583 41.620 42.059 0.239 0.000 0.898 390 L HN 0.227 nan 8.230 nan 0.000 0.433 391 V N -0.335 119.690 119.914 0.185 0.000 2.407 391 V HA -0.250 3.870 4.120 0.001 0.000 0.248 391 V C 2.586 178.746 176.094 0.110 0.000 1.055 391 V CA 1.724 64.111 62.300 0.145 0.000 1.049 391 V CB -0.504 31.381 31.823 0.104 0.000 0.662 391 V HN 0.478 nan 8.190 nan 0.000 0.455 392 E N 0.292 120.542 120.200 0.082 0.000 2.072 392 E HA -0.168 4.183 4.350 0.001 0.000 0.191 392 E C 2.172 178.762 176.600 -0.017 0.000 0.985 392 E CA 1.436 57.857 56.400 0.035 0.000 0.801 392 E CB -0.077 29.641 29.700 0.031 0.000 0.750 392 E HN 0.608 nan 8.360 nan 0.000 0.452 393 I N -0.342 120.193 120.570 -0.059 0.000 2.163 393 I HA -0.240 3.931 4.170 0.001 0.000 0.240 393 I C 2.038 177.932 176.117 -0.371 0.000 1.081 393 I CA 1.121 62.252 61.300 -0.281 0.000 1.353 393 I CB -0.227 37.486 38.000 -0.477 0.000 1.054 393 I HN 0.029 nan 8.210 nan 0.000 0.407 394 F N 0.265 120.208 119.950 -0.011 0.000 2.446 394 F HA 0.308 4.835 4.527 0.001 0.000 0.292 394 F C 1.668 177.467 175.800 -0.002 0.000 1.096 394 F CA 0.675 58.666 58.000 -0.014 0.000 1.438 394 F CB -0.664 38.324 39.000 -0.020 0.000 1.107 394 F HN 0.163 nan 8.300 nan 0.000 0.546 395 G N 0.730 109.629 108.800 0.165 0.000 2.598 395 G HA2 -0.288 3.672 3.960 0.001 0.000 0.244 395 G HA3 -0.288 3.672 3.960 0.001 0.000 0.244 395 G C 0.223 175.194 174.900 0.118 0.000 1.302 395 G CA 0.166 45.334 45.100 0.112 0.000 0.903 395 G HN 0.163 nan 8.290 nan 0.000 0.575 396 D N 0.517 120.969 120.400 0.087 0.000 2.234 396 D HA 0.079 4.719 4.640 0.001 0.000 0.205 396 D C 0.893 177.233 176.300 0.067 0.000 0.962 396 D CA 1.075 55.120 54.000 0.074 0.000 0.855 396 D CB -0.084 40.757 40.800 0.070 0.000 0.951 396 D HN 0.349 nan 8.370 nan 0.000 0.500 397 D N 0.817 121.261 120.400 0.074 0.000 2.713 397 D HA 0.464 5.105 4.640 0.001 0.000 0.229 397 D C -0.358 175.965 176.300 0.038 0.000 1.136 397 D CA 0.109 54.143 54.000 0.056 0.000 1.010 397 D CB 0.112 40.949 40.800 0.062 0.000 1.084 397 D HN 0.022 nan 8.370 nan 0.000 0.495 398 A N 0.091 122.905 122.820 -0.010 0.000 2.610 398 A HA 0.538 4.858 4.320 0.001 0.000 0.291 398 A C -1.212 176.281 177.584 -0.151 0.000 1.086 398 A CA -0.751 51.217 52.037 -0.116 0.000 0.677 398 A CB 1.487 20.389 19.000 -0.164 0.000 1.278 398 A HN 0.360 nan 8.150 nan 0.000 0.414 399 C N 1.685 120.837 119.300 -0.247 0.000 2.351 399 C HA 0.779 5.239 4.460 0.001 0.000 0.326 399 C C -0.803 174.036 174.990 -0.251 0.000 1.272 399 C CA -0.578 58.333 59.018 -0.179 0.000 1.650 399 C CB -0.869 26.760 27.740 -0.184 0.000 2.257 399 C HN 0.660 nan 8.230 nan 0.000 0.505 400 L N 6.382 127.513 121.223 -0.153 0.000 2.287 400 L HA 0.516 4.856 4.340 0.001 0.000 0.287 400 L C -0.135 176.587 176.870 -0.247 0.000 1.022 400 L CA -0.119 54.572 54.840 -0.248 0.000 0.814 400 L CB 1.137 43.152 42.059 -0.074 0.000 1.217 400 L HN 0.635 nan 8.230 nan 0.000 0.420 401 Q N 3.497 123.015 119.800 -0.471 0.000 2.322 401 Q HA 0.527 4.867 4.340 0.001 0.000 0.265 401 Q C -1.502 174.174 176.000 -0.541 0.000 0.985 401 Q CA -0.435 55.178 55.803 -0.318 0.000 0.849 401 Q CB 2.435 31.066 28.738 -0.178 0.000 1.274 401 Q HN 0.425 nan 8.270 nan 0.000 0.449 402 F N 0.966 120.893 119.950 -0.039 0.000 2.434 402 F HA 0.348 4.875 4.527 0.001 0.000 0.367 402 F C 0.893 176.676 175.800 -0.029 0.000 1.093 402 F CA -0.662 57.314 58.000 -0.040 0.000 1.085 402 F CB 1.303 40.282 39.000 -0.035 0.000 1.322 402 F HN 0.735 nan 8.300 nan 0.000 0.452 403 G N 1.609 110.460 108.800 0.085 0.000 2.658 403 G HA2 0.044 4.004 3.960 0.001 0.000 0.217 403 G HA3 0.044 4.004 3.960 0.001 0.000 0.217 403 G C 1.788 176.738 174.900 0.084 0.000 1.319 403 G CA 0.597 45.738 45.100 0.069 0.000 0.885 403 G HN 0.745 nan 8.290 nan 0.000 0.553 404 G N 0.690 109.529 108.800 0.066 0.000 2.475 404 G HA2 0.008 3.968 3.960 0.001 0.000 0.220 404 G HA3 0.008 3.968 3.960 0.001 0.000 0.220 404 G C 1.672 176.604 174.900 0.052 0.000 1.125 404 G CA 1.426 46.574 45.100 0.081 0.000 0.755 404 G HN 0.730 nan 8.290 nan 0.000 0.565 405 G N -0.929 107.853 108.800 -0.031 0.000 2.679 405 G HA2 0.156 4.117 3.960 0.001 0.000 0.212 405 G HA3 0.156 4.117 3.960 0.001 0.000 0.212 405 G C 1.445 176.398 174.900 0.089 0.000 1.137 405 G CA 1.565 46.549 45.100 -0.193 0.000 0.787 405 G HN 0.426 nan 8.290 nan 0.000 0.534 406 T N 0.242 114.900 114.554 0.173 0.000 3.182 406 T HA 0.093 4.443 4.350 0.001 0.000 0.244 406 T C 1.965 176.784 174.700 0.198 0.000 0.981 406 T CA -0.102 62.098 62.100 0.167 0.000 1.182 406 T CB -0.072 68.853 68.868 0.094 0.000 1.043 406 T HN 0.045 nan 8.240 nan 0.000 0.424 407 L N 1.649 122.966 121.223 0.155 0.000 2.551 407 L HA 0.243 4.583 4.340 0.001 0.000 0.228 407 L C 2.248 179.236 176.870 0.198 0.000 1.153 407 L CA 0.880 55.802 54.840 0.137 0.000 0.851 407 L CB -0.318 41.788 42.059 0.079 0.000 0.959 407 L HN 0.376 nan 8.230 nan 0.000 0.451 408 G N -3.027 105.961 108.800 0.314 0.000 3.088 408 G HA2 -0.079 3.881 3.960 0.001 0.000 0.217 408 G HA3 -0.079 3.881 3.960 0.001 0.000 0.217 408 G C 0.553 175.678 174.900 0.375 0.000 1.159 408 G CA -0.295 45.048 45.100 0.405 0.000 0.760 408 G HN 0.291 nan 8.290 nan 0.000 0.550 409 H N 1.991 121.218 119.070 0.262 0.000 2.928 409 H HA 0.076 4.632 4.556 0.001 0.000 0.338 409 H C -1.078 174.208 175.328 -0.070 0.000 1.047 409 H CA -1.060 54.990 56.048 0.003 0.000 1.435 409 H CB 2.016 31.795 29.762 0.028 0.000 1.428 409 H HN 0.012 nan 8.280 nan 0.000 0.590 410 P HA -0.139 nan 4.420 nan 0.000 0.221 410 P C 0.703 178.196 177.300 0.322 0.000 1.145 410 P CA 1.119 64.165 63.100 -0.089 0.000 0.795 410 P CB 0.082 31.619 31.700 -0.272 0.000 0.775 411 W N 0.186 121.652 121.300 0.277 0.000 3.220 411 W HA 0.503 5.164 4.660 0.001 0.000 0.328 411 W C 1.120 177.694 176.519 0.092 0.000 1.205 411 W CA 0.435 57.881 57.345 0.169 0.000 1.773 411 W CB -0.686 28.871 29.460 0.162 0.000 1.086 411 W HN 0.058 nan 8.180 nan 0.000 0.622 412 G N 0.943 109.930 108.800 0.312 0.000 2.549 412 G HA2 -0.287 3.673 3.960 0.001 0.000 0.404 412 G HA3 -0.287 3.673 3.960 0.001 0.000 0.404 412 G C 0.642 175.576 174.900 0.057 0.000 1.292 412 G CA -0.164 45.023 45.100 0.146 0.000 0.935 412 G HN -0.032 nan 8.290 nan 0.000 0.512 413 N N -0.005 118.702 118.700 0.011 0.000 2.106 413 N HA 0.028 4.768 4.740 0.001 0.000 0.188 413 N C 2.728 178.183 175.510 -0.092 0.000 1.029 413 N CA 2.647 55.678 53.050 -0.032 0.000 0.848 413 N CB -0.692 37.767 38.487 -0.046 0.000 1.007 413 N HN 1.084 nan 8.380 nan 0.000 0.423 414 A N 1.359 124.113 122.820 -0.110 0.000 1.877 414 A HA -0.027 4.293 4.320 0.001 0.000 0.216 414 A C -0.217 177.279 177.584 -0.147 0.000 1.186 414 A CA 1.290 53.246 52.037 -0.136 0.000 0.620 414 A CB -1.516 17.398 19.000 -0.142 0.000 0.822 414 A HN 0.224 nan 8.150 nan 0.000 0.443 415 P HA -0.072 nan 4.420 nan 0.000 0.217 415 P C 1.702 178.643 177.300 -0.597 0.000 1.150 415 P CA 1.635 64.570 63.100 -0.276 0.000 0.832 415 P CB -0.318 31.307 31.700 -0.125 0.000 0.787 416 G N 0.227 108.673 108.800 -0.591 0.000 2.421 416 G HA2 -0.249 3.712 3.960 0.001 0.000 0.216 416 G HA3 -0.249 3.712 3.960 0.001 0.000 0.216 416 G C 1.662 176.455 174.900 -0.177 0.000 1.171 416 G CA 0.964 45.846 45.100 -0.363 0.000 0.775 416 G HN 0.311 nan 8.290 nan 0.000 0.543 417 A N 1.266 123.997 122.820 -0.148 0.000 1.877 417 A HA 0.241 4.561 4.320 0.001 0.000 0.216 417 A C 2.845 180.353 177.584 -0.127 0.000 1.186 417 A CA 2.389 54.357 52.037 -0.115 0.000 0.620 417 A CB -0.915 18.026 19.000 -0.099 0.000 0.822 417 A HN 0.839 nan 8.150 nan 0.000 0.443 418 A N -0.145 122.594 122.820 -0.135 0.000 1.908 418 A HA 0.113 4.434 4.320 0.001 0.000 0.218 418 A C 2.510 180.034 177.584 -0.101 0.000 1.181 418 A CA 2.259 54.235 52.037 -0.102 0.000 0.627 418 A CB -1.050 17.895 19.000 -0.092 0.000 0.818 418 A HN 1.097 nan 8.150 nan 0.000 0.445 419 A N 0.286 123.021 122.820 -0.142 0.000 1.883 419 A HA -0.246 4.074 4.320 0.001 0.000 0.217 419 A C 1.906 179.406 177.584 -0.139 0.000 1.186 419 A CA 1.898 53.867 52.037 -0.113 0.000 0.624 419 A CB -0.900 18.059 19.000 -0.068 0.000 0.822 419 A HN 0.712 nan 8.150 nan 0.000 0.444 420 N N -1.234 117.343 118.700 -0.205 0.000 2.166 420 N HA -0.166 4.574 4.740 0.001 0.000 0.186 420 N C 1.968 177.358 175.510 -0.201 0.000 1.019 420 N CA 1.340 54.186 53.050 -0.339 0.000 0.856 420 N CB -0.126 38.042 38.487 -0.532 0.000 0.993 420 N HN 0.445 nan 8.380 nan 0.000 0.426 421 R N 1.108 121.535 120.500 -0.122 0.000 2.075 421 R HA 0.003 4.344 4.340 0.001 0.000 0.232 421 R C 1.761 178.043 176.300 -0.031 0.000 1.126 421 R CA 1.019 57.082 56.100 -0.062 0.000 0.963 421 R CB -0.736 29.536 30.300 -0.047 0.000 0.858 421 R HN -0.003 nan 8.270 nan 0.000 0.435 422 V N 1.022 120.928 119.914 -0.013 0.000 2.287 422 V HA -0.245 3.876 4.120 0.001 0.000 0.248 422 V C 2.376 178.471 176.094 0.002 0.000 1.053 422 V CA 2.038 64.364 62.300 0.042 0.000 1.027 422 V CB -1.035 30.860 31.823 0.119 0.000 0.646 422 V HN 0.558 nan 8.190 nan 0.000 0.447 423 A N -0.189 122.602 122.820 -0.049 0.000 1.883 423 A HA -0.233 4.087 4.320 0.001 0.000 0.217 423 A C 2.184 179.747 177.584 -0.034 0.000 1.186 423 A CA 2.282 54.279 52.037 -0.067 0.000 0.624 423 A CB -0.656 18.269 19.000 -0.126 0.000 0.822 423 A HN 0.467 nan 8.150 nan 0.000 0.444 424 L N 0.104 121.309 121.223 -0.030 0.000 1.989 424 L HA -0.179 4.162 4.340 0.001 0.000 0.211 424 L C 2.227 179.102 176.870 0.008 0.000 1.071 424 L CA 2.573 57.419 54.840 0.009 0.000 0.749 424 L CB -0.709 41.362 42.059 0.021 0.000 0.890 424 L HN 0.528 nan 8.230 nan 0.000 0.431 425 E N -0.461 119.737 120.200 -0.003 0.000 2.106 425 E HA -0.196 4.154 4.350 0.001 0.000 0.192 425 E C 2.137 178.723 176.600 -0.023 0.000 0.984 425 E CA 1.012 57.407 56.400 -0.008 0.000 0.806 425 E CB -0.280 29.415 29.700 -0.009 0.000 0.750 425 E HN 0.678 nan 8.360 nan 0.000 0.458 426 A N 0.940 123.742 122.820 -0.030 0.000 1.877 426 A HA -0.197 4.124 4.320 0.001 0.000 0.216 426 A C 2.463 180.031 177.584 -0.026 0.000 1.186 426 A CA 1.256 53.265 52.037 -0.046 0.000 0.620 426 A CB -0.861 18.113 19.000 -0.044 0.000 0.822 426 A HN 0.345 nan 8.150 nan 0.000 0.443 427 C N -1.099 118.198 119.300 -0.006 0.000 2.429 427 C HA -0.066 4.394 4.460 0.001 0.000 0.277 427 C C 3.057 178.056 174.990 0.016 0.000 1.262 427 C CA 1.501 60.527 59.018 0.014 0.000 1.733 427 C CB -1.498 26.262 27.740 0.035 0.000 2.010 427 C HN 0.654 nan 8.230 nan 0.000 0.483 428 T N 0.235 114.798 114.554 0.015 0.000 2.708 428 T HA -0.275 4.076 4.350 0.001 0.000 0.266 428 T C 1.855 176.558 174.700 0.005 0.000 1.037 428 T CA 1.811 63.921 62.100 0.018 0.000 1.146 428 T CB -0.433 68.448 68.868 0.021 0.000 0.865 428 T HN 0.671 nan 8.240 nan 0.000 0.435 429 Q N 0.640 120.434 119.800 -0.011 0.000 2.061 429 Q HA -0.143 4.197 4.340 0.001 0.000 0.204 429 Q C 2.499 178.488 176.000 -0.019 0.000 0.984 429 Q CA 1.620 57.410 55.803 -0.023 0.000 0.846 429 Q CB -0.319 28.390 28.738 -0.048 0.000 0.902 429 Q HN 0.546 nan 8.270 nan 0.000 0.421 430 A N 1.283 124.093 122.820 -0.017 0.000 1.877 430 A HA -0.220 4.100 4.320 0.001 0.000 0.216 430 A C 2.148 179.733 177.584 0.001 0.000 1.186 430 A CA 1.518 53.548 52.037 -0.010 0.000 0.620 430 A CB -0.736 18.261 19.000 -0.005 0.000 0.822 430 A HN 0.431 nan 8.150 nan 0.000 0.443 431 R N 0.105 120.610 120.500 0.008 0.000 2.080 431 R HA -0.177 4.163 4.340 0.001 0.000 0.236 431 R C 1.938 178.244 176.300 0.009 0.000 1.137 431 R CA 1.992 58.100 56.100 0.014 0.000 0.943 431 R CB -0.590 29.724 30.300 0.022 0.000 0.846 431 R HN 0.738 nan 8.270 nan 0.000 0.431 432 N N 0.056 118.760 118.700 0.007 0.000 2.205 432 N HA -0.173 4.567 4.740 0.001 0.000 0.186 432 N C 1.151 176.661 175.510 -0.000 0.000 1.015 432 N CA 1.219 54.272 53.050 0.004 0.000 0.862 432 N CB -0.033 38.455 38.487 0.002 0.000 0.986 432 N HN 0.430 nan 8.380 nan 0.000 0.429 433 E N -0.422 119.775 120.200 -0.004 0.000 2.511 433 E HA 0.027 4.377 4.350 0.001 0.000 0.196 433 E C 0.915 177.513 176.600 -0.003 0.000 1.066 433 E CA 0.149 56.545 56.400 -0.007 0.000 0.871 433 E CB 0.293 29.985 29.700 -0.014 0.000 0.863 433 E HN 0.478 nan 8.360 nan 0.000 0.520 434 G N 1.647 110.448 108.800 0.001 0.000 2.163 434 G HA2 -0.239 3.722 3.960 0.001 0.000 0.213 434 G HA3 -0.239 3.722 3.960 0.001 0.000 0.213 434 G C 0.153 175.056 174.900 0.005 0.000 0.991 434 G CA -0.454 44.648 45.100 0.003 0.000 0.653 434 G HN 0.068 nan 8.290 nan 0.000 0.518 435 R N 0.492 120.995 120.500 0.006 0.000 2.539 435 R HA 0.361 4.702 4.340 0.001 0.000 0.275 435 R C -0.757 175.551 176.300 0.014 0.000 1.077 435 R CA -0.367 55.739 56.100 0.009 0.000 1.097 435 R CB 0.668 30.974 30.300 0.008 0.000 1.018 435 R HN 0.198 nan 8.270 nan 0.000 0.483 436 D N 2.974 123.384 120.400 0.016 0.000 2.411 436 D HA 0.075 4.715 4.640 0.001 0.000 0.225 436 D C 1.044 177.360 176.300 0.027 0.000 1.156 436 D CA -0.165 53.846 54.000 0.019 0.000 0.874 436 D CB 0.682 41.492 40.800 0.017 0.000 1.034 436 D HN 0.408 nan 8.370 nan 0.000 0.502 437 L N 3.024 124.265 121.223 0.031 0.000 2.191 437 L HA -0.108 4.232 4.340 0.001 0.000 0.212 437 L C 2.319 179.219 176.870 0.049 0.000 1.103 437 L CA 1.021 55.887 54.840 0.043 0.000 0.769 437 L CB -0.293 41.794 42.059 0.048 0.000 0.908 437 L HN 0.462 nan 8.230 nan 0.000 0.438 438 A N -0.181 122.662 122.820 0.038 0.000 1.972 438 A HA -0.203 4.117 4.320 0.001 0.000 0.219 438 A C 2.487 180.095 177.584 0.039 0.000 1.169 438 A CA 1.648 53.707 52.037 0.037 0.000 0.635 438 A CB -0.343 18.671 19.000 0.023 0.000 0.810 438 A HN 0.383 nan 8.150 nan 0.000 0.446 439 R N -1.094 119.428 120.500 0.036 0.000 2.191 439 R HA 0.109 4.449 4.340 0.001 0.000 0.196 439 R C 1.067 177.392 176.300 0.042 0.000 0.991 439 R CA 0.687 56.808 56.100 0.034 0.000 1.075 439 R CB 0.241 30.556 30.300 0.025 0.000 1.040 439 R HN 0.539 nan 8.270 nan 0.000 0.526 440 E N -0.573 119.653 120.200 0.043 0.000 2.474 440 E HA 0.095 4.446 4.350 0.001 0.000 0.195 440 E C 1.359 177.996 176.600 0.062 0.000 1.039 440 E CA 0.188 56.615 56.400 0.046 0.000 0.881 440 E CB 0.831 30.551 29.700 0.034 0.000 0.970 440 E HN 0.423 nan 8.360 nan 0.000 0.486 441 G N 1.780 110.625 108.800 0.074 0.000 2.491 441 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 441 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 441 G C 1.535 176.513 174.900 0.130 0.000 1.180 441 G CA 0.984 46.141 45.100 0.095 0.000 0.774 441 G HN 0.399 nan 8.290 nan 0.000 0.562 442 G N 0.809 109.706 108.800 0.161 0.000 2.476 442 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 442 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 442 G C 1.490 176.510 174.900 0.200 0.000 1.164 442 G CA 1.437 46.682 45.100 0.241 0.000 0.768 442 G HN 0.374 nan 8.290 nan 0.000 0.560 443 D N 0.219 120.692 120.400 0.122 0.000 2.117 443 D HA -0.089 4.552 4.640 0.001 0.000 0.197 443 D C 2.784 179.123 176.300 0.065 0.000 0.987 443 D CA 0.815 54.868 54.000 0.088 0.000 0.829 443 D CB -0.533 40.303 40.800 0.060 0.000 0.961 443 D HN 0.225 nan 8.370 nan 0.000 0.460 444 V N 1.642 121.587 119.914 0.053 0.000 2.295 444 V HA -0.222 3.899 4.120 0.001 0.000 0.246 444 V C 2.485 178.581 176.094 0.003 0.000 1.049 444 V CA 1.056 63.369 62.300 0.023 0.000 1.024 444 V CB -0.261 31.574 31.823 0.020 0.000 0.648 444 V HN 0.164 nan 8.190 nan 0.000 0.447 445 I N -0.117 120.452 120.570 -0.002 0.000 2.179 445 I HA -0.178 3.993 4.170 0.001 0.000 0.242 445 I C 2.649 178.701 176.117 -0.110 0.000 1.088 445 I CA 1.596 62.826 61.300 -0.118 0.000 1.357 445 I CB -1.261 36.582 38.000 -0.262 0.000 1.051 445 I HN 0.313 nan 8.210 nan 0.000 0.409 446 R N 0.300 120.812 120.500 0.021 0.000 2.091 446 R HA -0.125 4.216 4.340 0.001 0.000 0.238 446 R C 2.497 178.829 176.300 0.053 0.000 1.136 446 R CA 1.691 57.836 56.100 0.076 0.000 0.959 446 R CB -0.283 30.112 30.300 0.158 0.000 0.856 446 R HN 0.286 nan 8.270 nan 0.000 0.437 447 S N 0.587 116.314 115.700 0.046 0.000 2.368 447 S HA -0.142 4.328 4.470 0.001 0.000 0.225 447 S C 2.043 176.688 174.600 0.075 0.000 1.030 447 S CA 1.277 59.506 58.200 0.049 0.000 0.999 447 S CB -0.140 63.073 63.200 0.022 0.000 0.844 447 S HN 0.488 nan 8.310 nan 0.000 0.459 448 A N 0.397 123.247 122.820 0.049 0.000 1.930 448 A HA -0.118 4.202 4.320 0.001 0.000 0.217 448 A C 2.387 180.055 177.584 0.139 0.000 1.175 448 A CA 1.341 53.445 52.037 0.111 0.000 0.627 448 A CB -1.213 17.810 19.000 0.039 0.000 0.815 448 A HN 0.609 nan 8.150 nan 0.000 0.443 449 C N -0.606 118.711 119.300 0.028 0.000 2.413 449 C HA -0.099 4.361 4.460 0.001 0.000 0.276 449 C C 2.658 177.676 174.990 0.046 0.000 1.236 449 C CA 1.446 60.461 59.018 -0.005 0.000 1.735 449 C CB -1.070 26.643 27.740 -0.045 0.000 2.031 449 C HN 0.623 nan 8.230 nan 0.000 0.474 450 K N -1.181 119.269 120.400 0.084 0.000 2.209 450 K HA -0.188 4.132 4.320 0.001 0.000 0.204 450 K C 1.706 178.390 176.600 0.140 0.000 1.048 450 K CA 1.531 57.875 56.287 0.095 0.000 0.940 450 K CB -0.127 32.432 32.500 0.098 0.000 0.729 450 K HN 0.751 nan 8.250 nan 0.000 0.451 451 W N 0.458 121.751 121.300 -0.010 0.000 2.574 451 W HA 0.133 4.793 4.660 0.001 0.000 0.282 451 W C 0.460 176.978 176.519 -0.001 0.000 1.197 451 W CA 0.326 57.668 57.345 -0.005 0.000 1.376 451 W CB 0.281 29.735 29.460 -0.011 0.000 1.091 451 W HN -0.265 nan 8.180 nan 0.000 0.569 452 S N 1.039 116.680 115.700 -0.099 0.000 2.422 452 S HA 0.291 4.761 4.470 0.001 0.000 0.308 452 S C -1.605 172.903 174.600 -0.154 0.000 1.097 452 S CA -1.541 56.473 58.200 -0.309 0.000 1.099 452 S CB 1.301 64.442 63.200 -0.097 0.000 0.976 452 S HN -0.133 nan 8.310 nan 0.000 0.471 453 P HA -0.026 nan 4.420 nan 0.000 0.217 453 P C 0.907 178.167 177.300 -0.067 0.000 1.150 453 P CA 0.903 64.014 63.100 0.018 0.000 0.832 453 P CB 0.204 32.003 31.700 0.165 0.000 0.787 454 E N -0.519 119.651 120.200 -0.049 0.000 2.058 454 E HA -0.168 4.182 4.350 0.001 0.000 0.194 454 E C 1.848 178.348 176.600 -0.168 0.000 0.997 454 E CA 0.889 57.184 56.400 -0.174 0.000 0.801 454 E CB -1.261 28.391 29.700 -0.081 0.000 0.746 454 E HN 0.100 nan 8.360 nan 0.000 0.450 455 L N 0.371 121.520 121.223 -0.124 0.000 2.056 455 L HA -0.013 4.328 4.340 0.001 0.000 0.207 455 L C 2.025 178.791 176.870 -0.173 0.000 1.078 455 L CA 1.958 56.725 54.840 -0.121 0.000 0.749 455 L CB -0.919 41.090 42.059 -0.084 0.000 0.901 455 L HN 0.113 nan 8.230 nan 0.000 0.433 456 A N -0.309 122.415 122.820 -0.160 0.000 1.908 456 A HA -0.178 4.143 4.320 0.001 0.000 0.218 456 A C 2.472 179.916 177.584 -0.233 0.000 1.181 456 A CA 2.061 54.010 52.037 -0.147 0.000 0.627 456 A CB -1.219 17.732 19.000 -0.082 0.000 0.818 456 A HN 0.580 nan 8.150 nan 0.000 0.445 457 A N -0.256 122.318 122.820 -0.410 0.000 1.902 457 A HA 0.144 4.465 4.320 0.001 0.000 0.217 457 A C 2.525 179.704 177.584 -0.674 0.000 1.181 457 A CA 2.215 53.864 52.037 -0.646 0.000 0.623 457 A CB -1.047 17.174 19.000 -1.299 0.000 0.818 457 A HN 1.096 nan 8.150 nan 0.000 0.443 458 A N -1.000 121.487 122.820 -0.554 0.000 1.877 458 A HA -0.174 4.146 4.320 0.001 0.000 0.216 458 A C 2.310 179.775 177.584 -0.199 0.000 1.186 458 A CA 1.672 53.465 52.037 -0.406 0.000 0.620 458 A CB -1.326 17.699 19.000 0.041 0.000 0.822 458 A HN 0.600 nan 8.150 nan 0.000 0.443 459 C N -0.705 118.505 119.300 -0.151 0.000 2.413 459 C HA -0.092 4.368 4.460 0.001 0.000 0.277 459 C C 2.707 177.856 174.990 0.265 0.000 1.265 459 C CA 1.255 60.293 59.018 0.033 0.000 1.752 459 C CB -0.978 26.670 27.740 -0.154 0.000 1.998 459 C HN 0.695 nan 8.230 nan 0.000 0.489 460 E N 0.838 121.030 120.200 -0.014 0.000 2.072 460 E HA -0.138 4.212 4.350 0.001 0.000 0.191 460 E C 2.154 178.658 176.600 -0.161 0.000 0.985 460 E CA 1.308 57.674 56.400 -0.057 0.000 0.801 460 E CB -0.068 29.555 29.700 -0.127 0.000 0.750 460 E HN 0.460 nan 8.360 nan 0.000 0.452 461 V N -0.051 119.631 119.914 -0.386 0.000 2.427 461 V HA -0.170 3.950 4.120 0.001 0.000 0.248 461 V C 1.605 177.405 176.094 -0.491 0.000 1.051 461 V CA 1.335 63.266 62.300 -0.615 0.000 1.048 461 V CB -0.375 30.746 31.823 -1.169 0.000 0.666 461 V HN 0.374 nan 8.190 nan 0.000 0.456 462 W N -0.364 120.874 121.300 -0.104 0.000 2.991 462 W HA 0.341 5.001 4.660 0.001 0.000 0.391 462 W C 1.860 178.260 176.519 -0.197 0.000 1.054 462 W CA -0.923 56.271 57.345 -0.252 0.000 1.856 462 W CB -0.279 28.818 29.460 -0.607 0.000 1.132 462 W HN 0.255 nan 8.180 nan 0.000 0.601 463 K N 1.299 121.745 120.400 0.077 0.000 2.059 463 K HA -0.208 4.113 4.320 0.001 0.000 0.212 463 K C 1.165 177.562 176.600 -0.338 0.000 1.050 463 K CA 1.675 57.820 56.287 -0.237 0.000 0.927 463 K CB 0.252 32.669 32.500 -0.138 0.000 0.714 463 K HN -0.093 nan 8.250 nan 0.000 0.447 464 E N 0.386 120.485 120.200 -0.169 0.000 2.465 464 E HA 0.031 4.381 4.350 0.001 0.000 0.191 464 E C -0.080 176.456 176.600 -0.108 0.000 1.053 464 E CA 0.089 56.398 56.400 -0.151 0.000 0.869 464 E CB 0.370 30.002 29.700 -0.113 0.000 0.977 464 E HN 0.238 nan 8.360 nan 0.000 0.483 465 I N 1.982 122.520 120.570 -0.053 0.000 2.312 465 I HA 0.202 4.373 4.170 0.001 0.000 0.291 465 I C 0.355 176.473 176.117 0.001 0.000 1.031 465 I CA -0.106 61.173 61.300 -0.036 0.000 1.293 465 I CB 0.196 38.230 38.000 0.057 0.000 1.403 465 I HN -0.265 nan 8.210 nan 0.000 0.484 466 K N 5.566 125.834 120.400 -0.220 0.000 2.482 466 K HA 0.623 4.943 4.320 0.001 0.000 0.257 466 K C -1.457 174.891 176.600 -0.420 0.000 0.969 466 K CA -0.586 55.615 56.287 -0.144 0.000 0.842 466 K CB 2.575 35.043 32.500 -0.053 0.000 1.359 466 K HN 0.153 nan 8.250 nan 0.000 0.441 467 F N 1.517 121.566 119.950 0.165 0.000 2.532 467 F HA 0.305 4.832 4.527 0.001 0.000 0.365 467 F C -0.469 175.406 175.800 0.125 0.000 1.112 467 F CA -0.546 57.569 58.000 0.192 0.000 1.082 467 F CB 1.512 40.656 39.000 0.240 0.000 1.319 467 F HN 0.289 nan 8.300 nan 0.000 0.457 468 E N 3.817 124.020 120.200 0.004 0.000 2.235 468 E HA 0.526 4.876 4.350 0.001 0.000 0.252 468 E C -1.289 175.114 176.600 -0.329 0.000 0.886 468 E CA -0.428 55.934 56.400 -0.063 0.000 0.767 468 E CB 1.698 31.346 29.700 -0.086 0.000 1.205 468 E HN 0.328 nan 8.360 nan 0.000 0.421 469 F N 0.384 120.384 119.950 0.083 0.000 2.629 469 F HA 0.217 4.744 4.527 0.001 0.000 0.316 469 F C 0.166 175.997 175.800 0.052 0.000 1.081 469 F CA -1.197 56.842 58.000 0.066 0.000 0.954 469 F CB 1.413 40.457 39.000 0.074 0.000 1.337 469 F HN 0.233 nan 8.300 nan 0.000 0.474 470 D N 0.864 121.415 120.400 0.251 0.000 2.458 470 D HA 0.114 4.755 4.640 0.001 0.000 0.243 470 D C -0.446 175.938 176.300 0.141 0.000 1.146 470 D CA 0.479 54.570 54.000 0.152 0.000 0.877 470 D CB 0.757 41.629 40.800 0.119 0.000 1.176 470 D HN 0.398 nan 8.370 nan 0.000 0.461 471 T N 5.776 120.396 114.554 0.108 0.000 2.814 471 T HA 0.103 4.454 4.350 0.001 0.000 0.297 471 T C 1.442 176.189 174.700 0.079 0.000 0.956 471 T CA -0.725 61.431 62.100 0.094 0.000 1.123 471 T CB 0.730 69.650 68.868 0.087 0.000 0.902 471 T HN 0.295 nan 8.240 nan 0.000 0.528 472 I N 1.738 122.350 120.570 0.069 0.000 2.296 472 I HA 0.020 4.190 4.170 0.001 0.000 0.242 472 I C 1.435 177.597 176.117 0.076 0.000 1.087 472 I CA 0.888 62.224 61.300 0.061 0.000 1.393 472 I CB -0.702 37.322 38.000 0.040 0.000 1.093 472 I HN 0.562 nan 8.210 nan 0.000 0.421 473 D N 2.925 123.376 120.400 0.086 0.000 2.600 473 D HA 0.064 4.705 4.640 0.001 0.000 0.226 473 D C 0.331 176.718 176.300 0.145 0.000 1.119 473 D CA 0.187 54.260 54.000 0.122 0.000 1.051 473 D CB -0.056 40.816 40.800 0.120 0.000 1.106 473 D HN 0.115 nan 8.370 nan 0.000 0.491 474 K N 0.000 120.472 120.400 0.120 0.000 2.780 474 K HA 0.000 4.320 4.320 0.001 0.000 0.191 474 K CA 0.000 56.350 56.287 0.106 0.000 0.838 474 K CB 0.000 32.546 32.500 0.076 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543