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 3a55_1_B DATA FIRST_RESID 20 DATA SEQUENCE KLKDFGKTVP VGIDEENGMI KVSFMLTQQF YEIKPTKENE QYIGMLRQAV DATA SEQUENCE KNESPVHIFL KPNSNEIGKV ESASPEDVRY FKTILTKEVK GQTNKLASVI DATA SEQUENCE PDVATLNSLF NQIKNQScGT STASSPcITF RYPVDGCYAR AHKMRQILMN DATA SEQUENCE NGYDCEKQFV YGNLKASTGT ccVAWSYHVA ILVSYKNASG VTEKRIIDPS DATA SEQUENCE LFSSGPVTDT AWRNACVNTS cGSASVSSYA NTAGNVYYRS PSNSYLYDNN DATA SEQUENCE LINTNcVLTK FSLLSGcSPS PAPDVSScGF 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.646 176.600 0.076 0.000 0.988 20 K CA 0.000 56.318 56.287 0.051 0.000 0.838 20 K CB 0.000 32.527 32.500 0.044 0.000 1.064 21 L N 2.312 123.587 121.223 0.086 0.000 2.485 21 L HA 0.127 4.468 4.340 0.001 0.000 0.275 21 L C 0.852 177.842 176.870 0.200 0.000 1.207 21 L CA 0.395 55.321 54.840 0.143 0.000 0.855 21 L CB 0.258 42.407 42.059 0.151 0.000 1.114 21 L HN -0.096 nan 8.230 nan 0.000 0.485 22 K N 2.919 123.441 120.400 0.203 0.000 2.258 22 K HA 0.057 4.377 4.320 0.001 0.000 0.284 22 K C -0.754 175.962 176.600 0.193 0.000 1.051 22 K CA -0.497 55.904 56.287 0.190 0.000 0.923 22 K CB 0.962 33.567 32.500 0.176 0.000 1.046 22 K HN 0.444 nan 8.250 nan 0.000 0.474 23 D N 4.761 125.238 120.400 0.129 0.000 2.344 23 D HA -0.047 4.593 4.640 0.001 0.000 0.253 23 D C 0.494 176.783 176.300 -0.019 0.000 1.255 23 D CA -0.154 53.796 54.000 -0.084 0.000 0.894 23 D CB -0.002 40.796 40.800 -0.005 0.000 1.067 23 D HN 0.482 nan 8.370 nan 0.000 0.492 24 F N 3.572 123.401 119.950 -0.202 0.000 2.615 24 F HA 0.206 4.733 4.527 0.001 0.000 0.297 24 F C 1.345 177.070 175.800 -0.126 0.000 1.124 24 F CA 1.190 59.133 58.000 -0.095 0.000 1.451 24 F CB 0.105 39.068 39.000 -0.061 0.000 1.103 24 F HN 0.567 nan 8.300 nan 0.000 0.569 25 G N 1.257 109.972 108.800 -0.142 0.000 2.584 25 G HA2 -0.194 3.766 3.960 0.001 0.000 0.229 25 G HA3 -0.194 3.766 3.960 0.001 0.000 0.229 25 G C -0.872 173.870 174.900 -0.263 0.000 1.320 25 G CA -0.464 44.461 45.100 -0.292 0.000 0.891 25 G HN 0.228 nan 8.290 nan 0.000 0.573 26 K N 0.318 120.563 120.400 -0.259 0.000 2.130 26 K HA 0.773 5.093 4.320 0.001 0.000 0.268 26 K C 0.083 176.627 176.600 -0.094 0.000 0.983 26 K CA 0.015 56.207 56.287 -0.158 0.000 0.893 26 K CB 1.568 34.072 32.500 0.006 0.000 1.066 26 K HN 0.953 nan 8.250 nan 0.000 0.450 27 T N -0.410 113.940 114.554 -0.340 0.000 2.739 27 T HA 0.344 4.694 4.350 0.001 0.000 0.303 27 T C -1.656 172.690 174.700 -0.591 0.000 1.389 27 T CA -0.585 61.270 62.100 -0.408 0.000 1.001 27 T CB 1.373 70.029 68.868 -0.353 0.000 1.436 27 T HN 0.127 nan 8.240 nan 0.000 0.500 28 V N 4.806 124.466 119.914 -0.424 0.000 2.357 28 V HA 0.502 4.622 4.120 0.001 0.000 0.284 28 V C -2.114 173.943 176.094 -0.061 0.000 1.018 28 V CA -1.709 60.423 62.300 -0.279 0.000 0.841 28 V CB 1.411 33.115 31.823 -0.197 0.000 0.991 28 V HN 0.688 nan 8.190 nan 0.000 0.437 29 P HA 0.156 nan 4.420 nan 0.000 0.275 29 P C 0.356 177.749 177.300 0.154 0.000 1.227 29 P CA 0.100 63.357 63.100 0.260 0.000 0.781 29 P CB 1.716 33.567 31.700 0.252 0.000 0.906 30 V N -0.670 119.352 119.914 0.180 0.000 3.432 30 V HA 0.620 4.740 4.120 0.001 0.000 0.298 30 V C 0.449 176.611 176.094 0.114 0.000 1.464 30 V CA 0.369 62.745 62.300 0.126 0.000 1.046 30 V CB 0.149 32.064 31.823 0.154 0.000 0.887 30 V HN 0.690 nan 8.190 nan 0.000 0.441 31 G N 0.037 108.919 108.800 0.137 0.000 2.732 31 G HA2 0.672 4.633 3.960 0.001 0.000 0.296 31 G HA3 0.672 4.633 3.960 0.001 0.000 0.296 31 G C -1.989 172.992 174.900 0.134 0.000 1.448 31 G CA -0.452 44.728 45.100 0.134 0.000 0.911 31 G HN 0.373 nan 8.290 nan 0.000 0.528 32 I N 0.997 121.633 120.570 0.110 0.000 2.548 32 I HA 0.466 4.637 4.170 0.001 0.000 0.287 32 I C -1.683 174.476 176.117 0.071 0.000 1.103 32 I CA -0.847 60.508 61.300 0.091 0.000 1.049 32 I CB 2.112 40.159 38.000 0.078 0.000 1.232 32 I HN 0.305 nan 8.210 nan 0.000 0.429 33 D N 7.087 127.519 120.400 0.054 0.000 2.440 33 D HA 0.160 4.801 4.640 0.001 0.000 0.252 33 D C -0.447 175.847 176.300 -0.011 0.000 1.180 33 D CA -0.068 53.945 54.000 0.022 0.000 0.894 33 D CB 1.894 42.705 40.800 0.018 0.000 1.111 33 D HN 0.602 nan 8.370 nan 0.000 0.544 34 E N 2.134 122.333 120.200 -0.001 0.000 2.338 34 E HA 0.040 4.391 4.350 0.001 0.000 0.231 34 E C -0.151 176.438 176.600 -0.017 0.000 1.231 34 E CA -0.417 55.978 56.400 -0.008 0.000 1.490 34 E CB 0.254 29.957 29.700 0.005 0.000 1.360 34 E HN 0.405 nan 8.360 nan 0.000 0.435 35 E N -0.131 120.050 120.200 -0.031 0.000 2.408 35 E HA -0.054 4.296 4.350 0.001 0.000 0.259 35 E C -0.090 176.489 176.600 -0.036 0.000 1.110 35 E CA -0.599 55.782 56.400 -0.032 0.000 0.929 35 E CB 0.266 29.940 29.700 -0.042 0.000 0.971 35 E HN -0.026 nan 8.360 nan 0.000 0.438 36 N N 1.320 120.003 118.700 -0.029 0.000 2.090 36 N HA -0.040 4.701 4.740 0.001 0.000 0.287 36 N C 0.451 175.941 175.510 -0.034 0.000 1.383 36 N CA 1.763 54.797 53.050 -0.027 0.000 0.899 36 N CB -0.418 38.055 38.487 -0.024 0.000 1.251 36 N HN 0.785 nan 8.380 nan 0.000 0.492 37 G N 2.104 110.886 108.800 -0.030 0.000 3.145 37 G HA2 -0.146 3.815 3.960 0.001 0.000 0.195 37 G HA3 -0.146 3.815 3.960 0.001 0.000 0.195 37 G C -0.135 174.747 174.900 -0.029 0.000 2.278 37 G CA 0.159 45.239 45.100 -0.032 0.000 1.441 37 G HN 0.618 nan 8.290 nan 0.000 0.452 38 M N -0.302 119.275 119.600 -0.038 0.000 3.502 38 M HA 0.700 5.181 4.480 0.001 0.000 0.310 38 M C -1.461 174.819 176.300 -0.033 0.000 1.458 38 M CA -0.786 54.496 55.300 -0.030 0.000 0.782 38 M CB 1.939 34.519 32.600 -0.032 0.000 1.942 38 M HN 0.168 nan 8.290 nan 0.000 0.438 39 I N 2.297 122.855 120.570 -0.021 0.000 2.382 39 I HA 0.327 4.497 4.170 0.001 0.000 0.285 39 I C -0.927 175.180 176.117 -0.018 0.000 1.007 39 I CA -0.686 60.607 61.300 -0.010 0.000 1.142 39 I CB 1.422 39.434 38.000 0.020 0.000 1.289 39 I HN 0.437 nan 8.210 nan 0.000 0.453 40 K N 5.960 126.330 120.400 -0.050 0.000 2.183 40 K HA 0.642 4.963 4.320 0.001 0.000 0.274 40 K C -0.833 175.806 176.600 0.065 0.000 1.009 40 K CA -0.693 55.561 56.287 -0.056 0.000 0.888 40 K CB 2.455 34.767 32.500 -0.313 0.000 1.078 40 K HN 0.272 nan 8.250 nan 0.000 0.459 41 V N 1.917 121.895 119.914 0.106 0.000 2.555 41 V HA 0.272 4.393 4.120 0.001 0.000 0.302 41 V C -0.340 175.764 176.094 0.017 0.000 1.038 41 V CA -0.812 61.519 62.300 0.051 0.000 0.887 41 V CB 1.859 33.654 31.823 -0.048 0.000 0.991 41 V HN 0.769 nan 8.190 nan 0.000 0.434 42 S N 4.041 119.768 115.700 0.044 0.000 2.501 42 S HA 0.840 5.311 4.470 0.001 0.000 0.301 42 S C -0.992 173.631 174.600 0.040 0.000 1.096 42 S CA -0.400 57.810 58.200 0.016 0.000 1.063 42 S CB 1.249 64.538 63.200 0.149 0.000 1.042 42 S HN 0.422 nan 8.310 nan 0.000 0.494 43 F N 1.702 121.703 119.950 0.085 0.000 2.579 43 F HA 0.528 5.055 4.527 0.001 0.000 0.324 43 F C 0.541 176.331 175.800 -0.018 0.000 1.058 43 F CA -2.084 55.914 58.000 -0.003 0.000 0.944 43 F CB 0.936 39.882 39.000 -0.090 0.000 1.245 43 F HN 0.555 nan 8.300 nan 0.000 0.477 44 M N 1.691 121.355 119.600 0.107 0.000 2.252 44 M HA 0.278 4.758 4.480 0.001 0.000 0.329 44 M C 0.704 176.711 176.300 -0.488 0.000 1.101 44 M CA -0.063 55.069 55.300 -0.280 0.000 1.117 44 M CB 0.452 32.937 32.600 -0.191 0.000 1.563 44 M HN 0.743 nan 8.290 nan 0.000 0.445 45 L N 0.629 121.068 121.223 -1.307 0.000 3.153 45 L HA -0.221 4.120 4.340 0.001 0.000 0.369 45 L C 0.823 177.565 176.870 -0.213 0.000 3.110 45 L CA 2.901 57.178 54.840 -0.938 0.000 2.423 45 L CB -2.081 39.562 42.059 -0.693 0.000 2.474 45 L HN 1.177 nan 8.230 nan 0.000 0.797 46 T N 0.705 115.301 114.554 0.071 0.000 2.940 46 T HA 0.207 4.557 4.350 0.001 0.000 0.309 46 T C 0.962 175.891 174.700 0.381 0.000 1.056 46 T CA 0.803 63.112 62.100 0.349 0.000 1.137 46 T CB 0.858 70.010 68.868 0.473 0.000 0.976 46 T HN 0.470 nan 8.240 nan 0.000 0.547 47 Q N 2.054 121.994 119.800 0.234 0.000 2.403 47 Q HA 0.130 4.470 4.340 0.001 0.000 0.203 47 Q C 0.629 176.639 176.000 0.015 0.000 0.932 47 Q CA 0.250 56.025 55.803 -0.046 0.000 0.945 47 Q CB 0.374 28.832 28.738 -0.467 0.000 1.045 47 Q HN 0.682 nan 8.270 nan 0.000 0.511 48 Q N 0.078 119.944 119.800 0.109 0.000 2.299 48 Q HA 0.220 4.561 4.340 0.001 0.000 0.246 48 Q C -0.818 175.137 176.000 -0.076 0.000 0.935 48 Q CA -0.354 55.459 55.803 0.017 0.000 0.887 48 Q CB 0.778 29.516 28.738 -0.000 0.000 1.223 48 Q HN 0.078 nan 8.270 nan 0.000 0.439 49 F N 1.156 121.091 119.950 -0.024 0.000 2.389 49 F HA 0.263 4.790 4.527 0.001 0.000 0.337 49 F C -0.166 175.459 175.800 -0.292 0.000 1.112 49 F CA 0.004 57.968 58.000 -0.060 0.000 1.192 49 F CB 0.450 39.420 39.000 -0.050 0.000 1.185 49 F HN 0.402 nan 8.300 nan 0.000 0.552 50 Y N 0.167 120.431 120.300 -0.060 0.000 2.621 50 Y HA 0.530 5.081 4.550 0.001 0.000 0.334 50 Y C -0.377 175.471 175.900 -0.087 0.000 1.074 50 Y CA -1.015 56.983 58.100 -0.171 0.000 1.149 50 Y CB 1.866 40.036 38.460 -0.483 0.000 1.302 50 Y HN 0.556 nan 8.280 nan 0.000 0.501 51 E N 0.864 121.111 120.200 0.078 0.000 2.408 51 E HA 0.713 5.063 4.350 0.001 0.000 0.275 51 E C -1.908 174.729 176.600 0.061 0.000 0.935 51 E CA -1.036 55.389 56.400 0.041 0.000 0.775 51 E CB 3.223 32.922 29.700 -0.002 0.000 1.277 51 E HN 0.591 nan 8.360 nan 0.000 0.455 52 I N 0.715 121.317 120.570 0.053 0.000 2.656 52 I HA 0.343 4.513 4.170 0.001 0.000 0.292 52 I C -1.290 174.860 176.117 0.055 0.000 1.144 52 I CA -0.884 60.458 61.300 0.070 0.000 1.038 52 I CB 1.804 39.864 38.000 0.099 0.000 1.244 52 I HN 0.502 nan 8.210 nan 0.000 0.420 53 K N 7.794 128.229 120.400 0.057 0.000 2.401 53 K HA 0.258 4.578 4.320 0.001 0.000 0.278 53 K C -2.305 174.323 176.600 0.045 0.000 1.018 53 K CA -1.262 55.050 56.287 0.042 0.000 0.981 53 K CB 0.308 32.833 32.500 0.041 0.000 0.933 53 K HN 0.315 nan 8.250 nan 0.000 0.477 54 P HA 0.017 nan 4.420 nan 0.000 0.231 54 P C -0.859 176.453 177.300 0.020 0.000 1.811 54 P CA -0.218 62.897 63.100 0.025 0.000 1.051 54 P CB -0.046 31.662 31.700 0.014 0.000 1.951 55 T N -2.203 112.367 114.554 0.027 0.000 2.942 55 T HA 0.407 4.758 4.350 0.001 0.000 0.289 55 T C 1.181 175.885 174.700 0.006 0.000 1.044 55 T CA -0.812 61.299 62.100 0.017 0.000 1.023 55 T CB 2.101 70.984 68.868 0.024 0.000 1.123 55 T HN -0.182 nan 8.240 nan 0.000 0.512 56 K N 0.901 121.298 120.400 -0.005 0.000 2.063 56 K HA -0.165 4.156 4.320 0.001 0.000 0.208 56 K C 2.102 178.677 176.600 -0.043 0.000 1.048 56 K CA 2.254 58.529 56.287 -0.021 0.000 0.928 56 K CB -0.497 31.991 32.500 -0.019 0.000 0.713 56 K HN 0.866 nan 8.250 nan 0.000 0.442 57 E N -0.880 119.300 120.200 -0.032 0.000 2.204 57 E HA -0.161 4.190 4.350 0.001 0.000 0.194 57 E C 1.017 177.549 176.600 -0.112 0.000 0.989 57 E CA 1.205 57.571 56.400 -0.058 0.000 0.824 57 E CB -0.215 29.482 29.700 -0.006 0.000 0.756 57 E HN 0.203 nan 8.360 nan 0.000 0.477 58 N N 1.046 119.729 118.700 -0.028 0.000 2.353 58 N HA -0.065 4.676 4.740 0.001 0.000 0.185 58 N C 1.407 176.898 175.510 -0.032 0.000 1.098 58 N CA 0.674 53.746 53.050 0.036 0.000 0.872 58 N CB 0.199 38.782 38.487 0.159 0.000 0.970 58 N HN 0.463 nan 8.380 nan 0.000 0.467 59 E N 0.867 121.027 120.200 -0.066 0.000 2.171 59 E HA -0.273 4.078 4.350 0.001 0.000 0.197 59 E C 1.556 178.122 176.600 -0.057 0.000 0.997 59 E CA 1.300 57.675 56.400 -0.042 0.000 0.810 59 E CB 0.153 29.827 29.700 -0.044 0.000 0.738 59 E HN 0.258 nan 8.360 nan 0.000 0.467 60 Q N -1.032 118.676 119.800 -0.153 0.000 2.123 60 Q HA -0.097 4.243 4.340 0.001 0.000 0.196 60 Q C 1.686 177.667 176.000 -0.032 0.000 0.958 60 Q CA 1.192 56.914 55.803 -0.134 0.000 0.841 60 Q CB -0.099 28.490 28.738 -0.248 0.000 0.915 60 Q HN 0.369 nan 8.270 nan 0.000 0.455 61 Y N 0.294 120.612 120.300 0.030 0.000 2.151 61 Y HA -0.258 4.292 4.550 0.001 0.000 0.284 61 Y C 1.943 177.872 175.900 0.050 0.000 1.166 61 Y CA 1.030 59.157 58.100 0.044 0.000 1.163 61 Y CB -0.651 37.840 38.460 0.051 0.000 0.974 61 Y HN 0.158 nan 8.280 nan 0.000 0.511 62 I N -0.513 120.172 120.570 0.192 0.000 2.226 62 I HA -0.237 3.934 4.170 0.001 0.000 0.245 62 I C 2.696 178.868 176.117 0.092 0.000 1.100 62 I CA 1.459 62.834 61.300 0.125 0.000 1.374 62 I CB -0.932 37.120 38.000 0.086 0.000 1.057 62 I HN 0.259 nan 8.210 nan 0.000 0.413 63 G N 0.794 109.635 108.800 0.069 0.000 2.446 63 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 63 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 63 G C 1.722 176.660 174.900 0.063 0.000 1.168 63 G CA 0.750 45.880 45.100 0.051 0.000 0.771 63 G HN 0.246 nan 8.290 nan 0.000 0.551 64 M N -0.080 119.572 119.600 0.087 0.000 2.117 64 M HA 0.050 4.531 4.480 0.001 0.000 0.262 64 M C 2.558 178.908 176.300 0.083 0.000 1.065 64 M CA 1.053 56.407 55.300 0.089 0.000 1.114 64 M CB -0.411 32.264 32.600 0.126 0.000 1.361 64 M HN 0.135 nan 8.290 nan 0.000 0.408 65 L N -0.502 120.783 121.223 0.104 0.000 2.046 65 L HA -0.199 4.141 4.340 0.001 0.000 0.208 65 L C 2.688 179.606 176.870 0.080 0.000 1.077 65 L CA 1.370 56.271 54.840 0.103 0.000 0.747 65 L CB -0.621 41.516 42.059 0.130 0.000 0.896 65 L HN 0.265 nan 8.230 nan 0.000 0.432 66 R N -0.373 120.169 120.500 0.069 0.000 2.081 66 R HA -0.230 4.111 4.340 0.001 0.000 0.235 66 R C 2.303 178.627 176.300 0.040 0.000 1.131 66 R CA 1.615 57.747 56.100 0.053 0.000 0.960 66 R CB -0.356 29.971 30.300 0.044 0.000 0.856 66 R HN 0.277 nan 8.270 nan 0.000 0.436 67 Q N 0.747 120.569 119.800 0.037 0.000 2.084 67 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 67 Q C 1.947 177.959 176.000 0.020 0.000 0.978 67 Q CA 2.017 57.835 55.803 0.026 0.000 0.844 67 Q CB -0.213 28.541 28.738 0.026 0.000 0.898 67 Q HN 0.348 nan 8.270 nan 0.000 0.426 68 A N -0.689 122.145 122.820 0.024 0.000 1.969 68 A HA -0.096 4.225 4.320 0.001 0.000 0.218 68 A C 2.249 179.839 177.584 0.011 0.000 1.169 68 A CA 1.455 53.496 52.037 0.007 0.000 0.635 68 A CB -0.691 18.309 19.000 -0.001 0.000 0.810 68 A HN 0.280 nan 8.150 nan 0.000 0.445 69 V N 0.276 120.210 119.914 0.033 0.000 2.307 69 V HA -0.270 3.850 4.120 0.001 0.000 0.245 69 V C 2.541 178.646 176.094 0.017 0.000 1.045 69 V CA 2.374 64.697 62.300 0.039 0.000 1.024 69 V CB -0.617 31.240 31.823 0.058 0.000 0.651 69 V HN 0.709 nan 8.190 nan 0.000 0.449 70 K N 0.269 120.678 120.400 0.014 0.000 2.032 70 K HA -0.209 4.112 4.320 0.001 0.000 0.209 70 K C 1.600 178.197 176.600 -0.006 0.000 1.048 70 K CA 1.993 58.282 56.287 0.003 0.000 0.927 70 K CB -0.126 32.378 32.500 0.006 0.000 0.712 70 K HN 0.432 nan 8.250 nan 0.000 0.441 71 N N 1.005 119.701 118.700 -0.006 0.000 2.280 71 N HA -0.058 4.683 4.740 0.001 0.000 0.192 71 N C -0.700 174.798 175.510 -0.020 0.000 1.109 71 N CA 0.300 53.343 53.050 -0.013 0.000 0.855 71 N CB 0.589 39.071 38.487 -0.009 0.000 0.974 71 N HN 0.291 nan 8.380 nan 0.000 0.482 72 E N 0.503 120.691 120.200 -0.020 0.000 2.252 72 E HA -0.182 4.168 4.350 0.001 0.000 0.218 72 E C -1.142 175.432 176.600 -0.044 0.000 1.253 72 E CA 0.140 56.524 56.400 -0.026 0.000 0.705 72 E CB -1.127 28.557 29.700 -0.026 0.000 1.172 72 E HN 0.082 nan 8.360 nan 0.000 0.369 73 S N 1.111 116.775 115.700 -0.060 0.000 2.568 73 S HA 0.604 5.074 4.470 0.001 0.000 0.302 73 S C -2.406 172.086 174.600 -0.179 0.000 1.082 73 S CA -1.143 57.004 58.200 -0.088 0.000 1.009 73 S CB 1.987 65.159 63.200 -0.046 0.000 1.069 73 S HN 0.203 nan 8.310 nan 0.000 0.500 74 P HA 0.373 nan 4.420 nan 0.000 0.274 74 P C -0.816 176.337 177.300 -0.245 0.000 1.231 74 P CA -0.358 62.454 63.100 -0.481 0.000 0.790 74 P CB 0.721 31.960 31.700 -0.768 0.000 0.951 75 V N -1.247 118.524 119.914 -0.238 0.000 3.160 75 V HA 0.503 4.624 4.120 0.001 0.000 0.310 75 V C -0.806 175.256 176.094 -0.053 0.000 1.181 75 V CA -1.031 61.219 62.300 -0.085 0.000 1.047 75 V CB 1.814 33.618 31.823 -0.031 0.000 1.068 75 V HN 0.660 nan 8.190 nan 0.000 0.441 76 H N 1.721 120.760 119.070 -0.051 0.000 2.556 76 H HA 0.637 5.193 4.556 0.001 0.000 0.310 76 H C -1.019 174.278 175.328 -0.051 0.000 1.057 76 H CA -0.991 55.023 56.048 -0.057 0.000 1.264 76 H CB 1.142 30.933 29.762 0.048 0.000 1.404 76 H HN 0.571 nan 8.280 nan 0.000 0.462 77 I N 6.492 127.131 120.570 0.116 0.000 2.359 77 I HA 0.148 4.319 4.170 0.001 0.000 0.294 77 I C -0.582 175.442 176.117 -0.154 0.000 0.987 77 I CA -0.286 61.025 61.300 0.017 0.000 1.225 77 I CB 0.728 38.687 38.000 -0.068 0.000 1.366 77 I HN 0.566 nan 8.210 nan 0.000 0.466 78 F N 6.034 125.982 119.950 -0.003 0.000 2.507 78 F HA 0.544 5.072 4.527 0.001 0.000 0.325 78 F C 0.009 175.824 175.800 0.024 0.000 1.116 78 F CA -0.623 57.380 58.000 0.006 0.000 0.930 78 F CB 1.673 40.617 39.000 -0.094 0.000 1.146 78 F HN 0.109 nan 8.300 nan 0.000 0.447 79 L N 3.086 124.443 121.223 0.223 0.000 2.334 79 L HA 0.490 4.830 4.340 0.001 0.000 0.273 79 L C -0.231 176.731 176.870 0.153 0.000 1.013 79 L CA -1.235 53.709 54.840 0.173 0.000 0.816 79 L CB 1.763 43.933 42.059 0.185 0.000 1.278 79 L HN 0.523 nan 8.230 nan 0.000 0.431 80 K N 2.217 122.687 120.400 0.116 0.000 2.401 80 K HA 0.180 4.500 4.320 0.001 0.000 0.278 80 K C -2.326 174.331 176.600 0.095 0.000 1.018 80 K CA -1.588 54.755 56.287 0.092 0.000 0.981 80 K CB 0.067 32.608 32.500 0.069 0.000 0.933 80 K HN 0.216 nan 8.250 nan 0.000 0.477 81 P HA -0.106 nan 4.420 nan 0.000 0.261 81 P C -0.491 176.854 177.300 0.076 0.000 1.173 81 P CA 0.532 63.684 63.100 0.087 0.000 0.760 81 P CB 0.297 32.039 31.700 0.071 0.000 0.783 82 N N -1.105 117.645 118.700 0.085 0.000 2.863 82 N HA -0.161 4.580 4.740 0.001 0.000 0.245 82 N C -0.052 175.493 175.510 0.059 0.000 1.001 82 N CA 1.703 54.796 53.050 0.072 0.000 0.901 82 N CB -1.701 36.818 38.487 0.054 0.000 1.124 82 N HN 0.615 nan 8.380 nan 0.000 0.582 83 S N -1.476 114.262 115.700 0.063 0.000 2.709 83 S HA 0.536 5.006 4.470 0.001 0.000 0.302 83 S C 0.235 174.855 174.600 0.032 0.000 1.127 83 S CA -0.841 57.379 58.200 0.033 0.000 0.905 83 S CB 1.787 65.004 63.200 0.028 0.000 1.151 83 S HN 0.169 nan 8.310 nan 0.000 0.510 84 N N 0.153 118.824 118.700 -0.049 0.000 2.279 84 N HA 0.117 4.858 4.740 0.001 0.000 0.226 84 N C -0.502 175.022 175.510 0.023 0.000 1.126 84 N CA -0.029 52.946 53.050 -0.124 0.000 0.846 84 N CB 0.313 38.442 38.487 -0.597 0.000 1.050 84 N HN 0.669 nan 8.380 nan 0.000 0.502 85 E N 1.761 121.990 120.200 0.048 0.000 2.223 85 E HA 0.141 4.491 4.350 0.001 0.000 0.282 85 E C -0.405 176.259 176.600 0.106 0.000 1.046 85 E CA -0.387 56.054 56.400 0.069 0.000 0.857 85 E CB 0.711 30.439 29.700 0.046 0.000 1.055 85 E HN 0.191 nan 8.360 nan 0.000 0.409 86 I N 4.522 125.162 120.570 0.116 0.000 2.436 86 I HA 0.074 4.244 4.170 0.001 0.000 0.289 86 I C 1.333 177.488 176.117 0.064 0.000 1.083 86 I CA 0.196 61.558 61.300 0.104 0.000 1.372 86 I CB 1.114 39.181 38.000 0.111 0.000 1.408 86 I HN 0.750 nan 8.210 nan 0.000 0.516 87 G N 5.819 114.649 108.800 0.049 0.000 2.719 87 G HA2 0.079 4.039 3.960 0.001 0.000 0.211 87 G HA3 0.079 4.039 3.960 0.001 0.000 0.211 87 G C 0.409 175.233 174.900 -0.127 0.000 1.140 87 G CA 0.105 45.215 45.100 0.017 0.000 0.790 87 G HN 0.544 nan 8.290 nan 0.000 0.529 88 K N -0.367 119.882 120.400 -0.251 0.000 2.557 88 K HA 0.507 4.827 4.320 0.001 0.000 0.261 88 K C -2.033 174.279 176.600 -0.480 0.000 0.932 88 K CA -0.557 55.298 56.287 -0.721 0.000 0.829 88 K CB 2.506 34.691 32.500 -0.526 0.000 1.358 88 K HN -0.127 nan 8.250 nan 0.000 0.430 89 V N 2.808 122.235 119.914 -0.813 0.000 2.588 89 V HA 0.461 4.581 4.120 0.001 0.000 0.304 89 V C -0.802 175.311 176.094 0.031 0.000 1.042 89 V CA -0.732 61.476 62.300 -0.153 0.000 0.877 89 V CB 1.715 33.542 31.823 0.006 0.000 0.996 89 V HN 0.800 nan 8.190 nan 0.000 0.425 90 E N 1.572 121.864 120.200 0.153 0.000 2.277 90 E HA 0.530 4.880 4.350 0.001 0.000 0.266 90 E C -0.481 176.228 176.600 0.182 0.000 0.901 90 E CA -0.651 55.857 56.400 0.180 0.000 0.782 90 E CB 2.276 32.093 29.700 0.195 0.000 1.228 90 E HN 0.798 nan 8.360 nan 0.000 0.424 91 S N 0.578 116.365 115.700 0.146 0.000 2.573 91 S HA 0.407 4.877 4.470 0.001 0.000 0.277 91 S C 0.170 174.837 174.600 0.113 0.000 1.346 91 S CA -0.772 57.493 58.200 0.108 0.000 1.034 91 S CB 1.061 64.312 63.200 0.086 0.000 0.879 91 S HN 0.562 nan 8.310 nan 0.000 0.528 92 A N 2.199 125.059 122.820 0.066 0.000 2.286 92 A HA 0.656 4.977 4.320 0.001 0.000 0.286 92 A C 0.721 178.341 177.584 0.059 0.000 1.097 92 A CA -0.348 51.720 52.037 0.051 0.000 0.821 92 A CB 0.172 19.173 19.000 0.002 0.000 1.076 92 A HN 1.425 nan 8.150 nan 0.000 0.490 93 S N 0.779 116.516 115.700 0.062 0.000 2.632 93 S HA 0.410 4.880 4.470 0.001 0.000 0.267 93 S C -2.036 172.600 174.600 0.060 0.000 1.276 93 S CA -0.877 57.358 58.200 0.058 0.000 0.998 93 S CB 0.602 63.833 63.200 0.052 0.000 0.953 93 S HN 0.395 nan 8.310 nan 0.000 0.547 94 P HA -0.099 nan 4.420 nan 0.000 0.217 94 P C 1.441 178.780 177.300 0.064 0.000 1.148 94 P CA 1.007 64.137 63.100 0.051 0.000 0.828 94 P CB 0.068 31.791 31.700 0.038 0.000 0.783 95 E N -0.389 119.848 120.200 0.062 0.000 2.072 95 E HA -0.168 4.182 4.350 0.001 0.000 0.191 95 E C 1.522 178.194 176.600 0.120 0.000 0.985 95 E CA 1.091 57.532 56.400 0.068 0.000 0.801 95 E CB -0.450 29.272 29.700 0.037 0.000 0.750 95 E HN 0.248 nan 8.360 nan 0.000 0.452 96 D N 0.220 120.702 120.400 0.136 0.000 2.104 96 D HA -0.142 4.499 4.640 0.001 0.000 0.194 96 D C 2.154 178.660 176.300 0.343 0.000 0.994 96 D CA 0.882 55.037 54.000 0.259 0.000 0.830 96 D CB -0.372 40.545 40.800 0.196 0.000 0.959 96 D HN 0.043 nan 8.370 nan 0.000 0.452 97 V N 1.087 121.115 119.914 0.190 0.000 2.282 97 V HA -0.277 3.844 4.120 0.001 0.000 0.249 97 V C 2.610 178.793 176.094 0.149 0.000 1.057 97 V CA 1.929 64.316 62.300 0.145 0.000 1.032 97 V CB -0.498 31.369 31.823 0.074 0.000 0.645 97 V HN 0.141 nan 8.190 nan 0.000 0.447 98 R N -1.152 119.423 120.500 0.125 0.000 2.073 98 R HA -0.234 4.106 4.340 0.001 0.000 0.234 98 R C 2.410 178.768 176.300 0.097 0.000 1.134 98 R CA 2.212 58.367 56.100 0.092 0.000 0.952 98 R CB -0.535 29.811 30.300 0.076 0.000 0.850 98 R HN 0.592 nan 8.270 nan 0.000 0.433 99 Y N 0.325 120.632 120.300 0.012 0.000 2.097 99 Y HA -0.236 4.315 4.550 0.001 0.000 0.282 99 Y C 1.705 177.525 175.900 -0.133 0.000 1.152 99 Y CA 1.902 59.949 58.100 -0.089 0.000 1.136 99 Y CB -0.624 37.736 38.460 -0.166 0.000 0.975 99 Y HN 0.036 nan 8.280 nan 0.000 0.498 100 F N 0.556 120.412 119.950 -0.157 0.000 2.269 100 F HA -0.133 4.394 4.527 0.001 0.000 0.301 100 F C 2.296 177.963 175.800 -0.221 0.000 1.082 100 F CA 1.591 59.440 58.000 -0.251 0.000 1.360 100 F CB -0.324 38.627 39.000 -0.081 0.000 1.041 100 F HN -0.025 nan 8.300 nan 0.000 0.512 101 K N -0.393 120.014 120.400 0.010 0.000 2.211 101 K HA -0.137 4.183 4.320 0.001 0.000 0.203 101 K C 2.160 178.704 176.600 -0.093 0.000 1.050 101 K CA 1.729 58.001 56.287 -0.026 0.000 0.945 101 K CB -0.404 32.095 32.500 -0.002 0.000 0.732 101 K HN 0.365 nan 8.250 nan 0.000 0.451 102 T N -0.683 113.765 114.554 -0.176 0.000 2.985 102 T HA -0.046 4.304 4.350 0.001 0.000 0.266 102 T C 1.893 176.447 174.700 -0.244 0.000 1.076 102 T CA 0.818 62.804 62.100 -0.190 0.000 1.135 102 T CB -0.306 68.452 68.868 -0.184 0.000 0.890 102 T HN 0.352 nan 8.240 nan 0.000 0.480 103 I N -1.856 118.477 120.570 -0.396 0.000 3.265 103 I HA 0.465 4.636 4.170 0.001 0.000 0.282 103 I C 0.467 176.459 176.117 -0.209 0.000 1.207 103 I CA -0.312 60.755 61.300 -0.388 0.000 1.449 103 I CB 0.111 37.700 38.000 -0.686 0.000 1.121 103 I HN 0.072 nan 8.210 nan 0.000 0.442 104 L N 2.212 123.353 121.223 -0.137 0.000 2.313 104 L HA 0.562 4.902 4.340 0.001 0.000 0.273 104 L C -0.357 176.490 176.870 -0.038 0.000 1.028 104 L CA 0.173 54.988 54.840 -0.042 0.000 0.871 104 L CB 0.803 42.880 42.059 0.030 0.000 1.242 104 L HN 0.180 nan 8.230 nan 0.000 0.434 105 T N 2.136 116.677 114.554 -0.023 0.000 2.916 105 T HA 0.429 4.779 4.350 0.001 0.000 0.292 105 T C 0.593 175.250 174.700 -0.072 0.000 1.064 105 T CA -0.604 61.483 62.100 -0.022 0.000 1.011 105 T CB 1.291 70.178 68.868 0.031 0.000 1.152 105 T HN 0.445 nan 8.240 nan 0.000 0.510 106 K N 1.344 121.691 120.400 -0.089 0.000 2.404 106 K HA 0.223 4.543 4.320 0.001 0.000 0.194 106 K C 0.138 176.689 176.600 -0.081 0.000 1.023 106 K CA 0.021 56.212 56.287 -0.161 0.000 1.094 106 K CB 0.283 32.702 32.500 -0.135 0.000 0.841 106 K HN 0.526 nan 8.250 nan 0.000 0.523 107 E N 1.443 121.658 120.200 0.025 0.000 2.415 107 E HA 0.007 4.358 4.350 0.001 0.000 0.260 107 E C -0.492 176.244 176.600 0.227 0.000 1.016 107 E CA 0.022 56.476 56.400 0.090 0.000 0.924 107 E CB 1.082 30.833 29.700 0.084 0.000 0.961 107 E HN -0.232 nan 8.360 nan 0.000 0.459 108 V N 5.824 125.843 119.914 0.175 0.000 2.334 108 V HA 0.093 4.213 4.120 0.001 0.000 0.267 108 V C 0.470 176.649 176.094 0.141 0.000 1.040 108 V CA -0.282 62.185 62.300 0.280 0.000 0.866 108 V CB 0.467 32.420 31.823 0.216 0.000 1.019 108 V HN 0.388 nan 8.190 nan 0.000 0.468 109 K N 3.634 124.077 120.400 0.073 0.000 2.172 109 K HA 0.572 4.892 4.320 0.001 0.000 0.276 109 K C 0.595 177.154 176.600 -0.069 0.000 1.013 109 K CA -0.324 55.866 56.287 -0.162 0.000 0.913 109 K CB 1.815 33.949 32.500 -0.609 0.000 1.055 109 K HN 0.757 nan 8.250 nan 0.000 0.461 110 G N 1.380 110.148 108.800 -0.053 0.000 2.537 110 G HA2 0.090 4.050 3.960 0.001 0.000 0.273 110 G HA3 0.090 4.050 3.960 0.001 0.000 0.273 110 G C -0.595 174.294 174.900 -0.019 0.000 1.189 110 G CA -0.393 44.700 45.100 -0.012 0.000 0.881 110 G HN 0.367 nan 8.290 nan 0.000 0.535 111 Q N -0.267 119.537 119.800 0.007 0.000 2.290 111 Q HA 0.263 4.603 4.340 0.001 0.000 0.259 111 Q C 0.852 176.851 176.000 -0.001 0.000 0.941 111 Q CA -0.254 55.552 55.803 0.006 0.000 0.912 111 Q CB 1.602 30.354 28.738 0.024 0.000 1.244 111 Q HN 0.713 nan 8.270 nan 0.000 0.441 112 T N -0.864 113.684 114.554 -0.010 0.000 3.122 112 T HA 0.111 4.462 4.350 0.001 0.000 0.250 112 T C 0.678 175.371 174.700 -0.012 0.000 1.067 112 T CA -0.038 62.055 62.100 -0.012 0.000 0.966 112 T CB 0.091 68.949 68.868 -0.016 0.000 1.002 112 T HN 0.285 nan 8.240 nan 0.000 0.542 113 N N 2.196 120.889 118.700 -0.012 0.000 2.449 113 N HA 0.094 4.835 4.740 0.001 0.000 0.191 113 N C 0.067 175.564 175.510 -0.022 0.000 1.161 113 N CA 0.023 53.062 53.050 -0.018 0.000 0.863 113 N CB -0.346 38.129 38.487 -0.019 0.000 0.980 113 N HN 0.508 nan 8.380 nan 0.000 0.458 114 K N 0.695 121.085 120.400 -0.016 0.000 4.405 114 K HA -0.205 4.115 4.320 0.001 0.000 0.287 114 K C -1.397 175.187 176.600 -0.028 0.000 0.905 114 K CA 0.426 56.702 56.287 -0.018 0.000 0.867 114 K CB -1.383 31.103 32.500 -0.022 0.000 1.652 114 K HN 0.236 nan 8.250 nan 0.000 0.435 115 L N 1.753 122.968 121.223 -0.014 0.000 2.333 115 L HA 0.692 5.032 4.340 0.001 0.000 0.269 115 L C 0.414 177.293 176.870 0.015 0.000 1.010 115 L CA -0.781 54.048 54.840 -0.018 0.000 0.818 115 L CB 1.912 43.974 42.059 0.006 0.000 1.306 115 L HN 0.436 nan 8.230 nan 0.000 0.430 116 A N 0.383 123.220 122.820 0.027 0.000 2.320 116 A HA 0.412 4.732 4.320 0.001 0.000 0.287 116 A C 0.837 178.539 177.584 0.196 0.000 1.181 116 A CA -0.079 52.029 52.037 0.119 0.000 0.831 116 A CB 0.657 19.758 19.000 0.169 0.000 1.102 116 A HN 0.855 nan 8.150 nan 0.000 0.513 117 S N 1.601 117.378 115.700 0.128 0.000 2.527 117 S HA 0.137 4.607 4.470 0.001 0.000 0.222 117 S C 0.296 174.950 174.600 0.090 0.000 0.985 117 S CA 0.511 58.774 58.200 0.104 0.000 0.921 117 S CB -0.237 63.004 63.200 0.068 0.000 0.772 117 S HN 0.530 nan 8.310 nan 0.000 0.529 118 V N 2.400 122.374 119.914 0.100 0.000 2.444 118 V HA 0.482 4.602 4.120 0.001 0.000 0.294 118 V C -0.569 175.547 176.094 0.036 0.000 1.022 118 V CA -0.960 61.370 62.300 0.051 0.000 0.850 118 V CB 1.268 33.108 31.823 0.030 0.000 0.992 118 V HN 0.236 nan 8.190 nan 0.000 0.426 119 I N 8.476 128.995 120.570 -0.085 0.000 2.588 119 I HA 0.236 4.407 4.170 0.001 0.000 0.283 119 I C -0.829 175.261 176.117 -0.045 0.000 1.119 119 I CA -1.611 59.526 61.300 -0.272 0.000 1.419 119 I CB 1.118 38.883 38.000 -0.393 0.000 1.394 119 I HN 0.442 nan 8.210 nan 0.000 0.562 120 P HA -0.061 nan 4.420 nan 0.000 0.221 120 P C -0.718 176.617 177.300 0.058 0.000 1.150 120 P CA 1.149 64.279 63.100 0.051 0.000 0.800 120 P CB -0.004 31.744 31.700 0.080 0.000 0.787 121 D N -4.029 116.409 120.400 0.063 0.000 2.725 121 D HA 0.077 4.717 4.640 0.001 0.000 0.292 121 D C 0.612 176.950 176.300 0.063 0.000 1.288 121 D CA -0.867 53.191 54.000 0.096 0.000 0.784 121 D CB 0.353 41.184 40.800 0.052 0.000 1.308 121 D HN -0.356 nan 8.370 nan 0.000 0.429 122 V N 0.304 120.252 119.914 0.057 0.000 2.407 122 V HA -0.136 3.984 4.120 0.001 0.000 0.248 122 V C 2.540 178.561 176.094 -0.122 0.000 1.055 122 V CA 2.469 64.695 62.300 -0.123 0.000 1.049 122 V CB -1.127 30.651 31.823 -0.075 0.000 0.662 122 V HN 0.790 nan 8.190 nan 0.000 0.455 123 A N 0.054 122.843 122.820 -0.051 0.000 1.917 123 A HA -0.270 4.051 4.320 0.001 0.000 0.219 123 A C 2.410 179.969 177.584 -0.042 0.000 1.182 123 A CA 2.746 54.761 52.037 -0.038 0.000 0.633 123 A CB -1.011 17.983 19.000 -0.010 0.000 0.819 123 A HN 0.514 nan 8.150 nan 0.000 0.448 124 T N -0.137 114.390 114.554 -0.045 0.000 2.777 124 T HA -0.092 4.258 4.350 0.001 0.000 0.266 124 T C 1.830 176.466 174.700 -0.106 0.000 1.040 124 T CA 1.303 63.373 62.100 -0.050 0.000 1.141 124 T CB -0.378 68.462 68.868 -0.046 0.000 0.868 124 T HN 0.318 nan 8.240 nan 0.000 0.444 125 L N 2.195 123.313 121.223 -0.176 0.000 2.013 125 L HA -0.141 4.200 4.340 0.001 0.000 0.212 125 L C 1.932 178.725 176.870 -0.128 0.000 1.073 125 L CA 1.779 56.480 54.840 -0.233 0.000 0.753 125 L CB -0.730 41.043 42.059 -0.475 0.000 0.890 125 L HN 0.118 nan 8.230 nan 0.000 0.432 126 N N -1.037 117.595 118.700 -0.113 0.000 2.188 126 N HA -0.159 4.581 4.740 0.001 0.000 0.184 126 N C 2.063 177.605 175.510 0.054 0.000 1.018 126 N CA 1.340 54.369 53.050 -0.035 0.000 0.858 126 N CB -0.433 38.014 38.487 -0.068 0.000 0.989 126 N HN 0.485 nan 8.380 nan 0.000 0.426 127 S N 0.792 116.503 115.700 0.019 0.000 2.368 127 S HA 0.005 4.475 4.470 0.001 0.000 0.225 127 S C 1.999 176.625 174.600 0.044 0.000 1.030 127 S CA 0.660 58.882 58.200 0.036 0.000 0.999 127 S CB -0.245 62.973 63.200 0.029 0.000 0.844 127 S HN 0.219 nan 8.310 nan 0.000 0.459 128 L N -0.051 121.190 121.223 0.030 0.000 2.046 128 L HA -0.050 4.290 4.340 0.001 0.000 0.208 128 L C 2.333 179.220 176.870 0.029 0.000 1.077 128 L CA 1.786 56.642 54.840 0.027 0.000 0.747 128 L CB -0.673 41.383 42.059 -0.004 0.000 0.896 128 L HN 0.388 nan 8.230 nan 0.000 0.432 129 F N 1.283 121.190 119.950 -0.072 0.000 2.095 129 F HA -0.263 4.264 4.527 0.001 0.000 0.298 129 F C 2.444 178.218 175.800 -0.043 0.000 1.104 129 F CA 1.738 59.694 58.000 -0.073 0.000 1.232 129 F CB -0.240 38.700 39.000 -0.101 0.000 0.987 129 F HN 0.121 nan 8.300 nan 0.000 0.475 130 N N 0.428 119.162 118.700 0.057 0.000 2.166 130 N HA -0.185 4.556 4.740 0.001 0.000 0.186 130 N C 1.796 177.256 175.510 -0.083 0.000 1.019 130 N CA 1.510 54.549 53.050 -0.018 0.000 0.856 130 N CB -0.544 37.986 38.487 0.071 0.000 0.993 130 N HN 0.549 nan 8.380 nan 0.000 0.426 131 Q N 0.293 120.064 119.800 -0.050 0.000 2.124 131 Q HA 0.003 4.343 4.340 0.001 0.000 0.202 131 Q C 2.118 178.086 176.000 -0.054 0.000 0.977 131 Q CA 0.827 56.610 55.803 -0.033 0.000 0.850 131 Q CB -0.029 28.708 28.738 -0.002 0.000 0.901 131 Q HN 0.400 nan 8.270 nan 0.000 0.429 132 I N 0.664 121.169 120.570 -0.107 0.000 2.202 132 I HA -0.274 3.897 4.170 0.001 0.000 0.242 132 I C 2.473 178.544 176.117 -0.075 0.000 1.091 132 I CA 1.108 62.361 61.300 -0.077 0.000 1.368 132 I CB -0.171 37.756 38.000 -0.122 0.000 1.058 132 I HN 0.111 nan 8.210 nan 0.000 0.410 133 K N 0.838 121.052 120.400 -0.309 0.000 2.148 133 K HA -0.165 4.156 4.320 0.001 0.000 0.204 133 K C 1.752 178.321 176.600 -0.051 0.000 1.050 133 K CA 1.227 57.362 56.287 -0.254 0.000 0.942 133 K CB 0.017 32.262 32.500 -0.426 0.000 0.724 133 K HN 0.222 nan 8.250 nan 0.000 0.446 134 N N 0.827 119.498 118.700 -0.048 0.000 2.443 134 N HA -0.121 4.619 4.740 0.001 0.000 0.184 134 N C 0.953 176.475 175.510 0.021 0.000 1.037 134 N CA 0.842 53.889 53.050 -0.005 0.000 0.896 134 N CB 0.087 38.569 38.487 -0.008 0.000 0.959 134 N HN 0.251 nan 8.380 nan 0.000 0.442 135 Q N -0.109 119.716 119.800 0.041 0.000 2.280 135 Q HA 0.208 4.548 4.340 0.001 0.000 0.201 135 Q C -0.173 175.862 176.000 0.057 0.000 0.890 135 Q CA -0.033 55.793 55.803 0.038 0.000 0.947 135 Q CB 0.145 28.895 28.738 0.021 0.000 1.081 135 Q HN 0.110 nan 8.270 nan 0.000 0.502 136 S N 0.792 116.574 115.700 0.137 0.000 2.549 136 S HA 0.051 4.522 4.470 0.001 0.000 0.286 136 S C 0.407 175.057 174.600 0.083 0.000 1.314 136 S CA -0.374 57.941 58.200 0.192 0.000 1.062 136 S CB 0.466 63.829 63.200 0.272 0.000 0.865 136 S HN 0.322 nan 8.310 nan 0.000 0.498 137 c N 2.799 121.427 118.600 0.046 0.000 2.634 137 c HA 0.454 5.025 4.570 0.001 0.000 0.417 137 c C 1.819 175.943 174.090 0.057 0.000 1.334 137 c CA 0.849 57.199 56.329 0.034 0.000 1.829 137 c CB -0.807 41.716 42.510 0.021 0.000 2.665 137 c HN 1.224 nan 8.230 nan 0.000 0.614 138 G N 2.358 111.181 108.800 0.038 0.000 2.213 138 G HA2 -0.179 3.781 3.960 0.001 0.000 0.226 138 G HA3 -0.179 3.781 3.960 0.001 0.000 0.226 138 G C 0.091 175.012 174.900 0.035 0.000 0.992 138 G CA 0.314 45.437 45.100 0.038 0.000 0.632 138 G HN 1.101 nan 8.290 nan 0.000 0.511 139 T N -1.629 112.946 114.554 0.036 0.000 2.875 139 T HA 0.705 5.056 4.350 0.001 0.000 0.284 139 T C 1.196 175.908 174.700 0.020 0.000 0.995 139 T CA 0.647 62.765 62.100 0.029 0.000 1.060 139 T CB 1.923 70.811 68.868 0.033 0.000 0.967 139 T HN 0.169 nan 8.240 nan 0.000 0.476 140 S N 1.228 116.937 115.700 0.016 0.000 2.453 140 S HA -0.064 4.406 4.470 0.001 0.000 0.231 140 S C 2.278 176.884 174.600 0.009 0.000 1.005 140 S CA 1.306 59.512 58.200 0.011 0.000 0.949 140 S CB -0.601 62.605 63.200 0.010 0.000 0.774 140 S HN 0.997 nan 8.310 nan 0.000 0.510 141 T N 0.430 114.991 114.554 0.011 0.000 2.951 141 T HA 0.263 4.613 4.350 0.001 0.000 0.268 141 T C 0.817 175.521 174.700 0.007 0.000 1.073 141 T CA 0.577 62.682 62.100 0.009 0.000 1.134 141 T CB -0.318 68.556 68.868 0.010 0.000 0.884 141 T HN 0.295 nan 8.240 nan 0.000 0.479 142 A N 1.544 124.369 122.820 0.009 0.000 2.462 142 A HA 0.566 4.886 4.320 0.001 0.000 0.243 142 A C 0.508 178.091 177.584 -0.002 0.000 1.076 142 A CA -0.527 51.513 52.037 0.005 0.000 0.773 142 A CB 0.204 19.209 19.000 0.009 0.000 1.010 142 A HN 0.419 nan 8.150 nan 0.000 0.493 143 S N 0.594 116.290 115.700 -0.006 0.000 2.654 143 S HA 0.483 4.954 4.470 0.001 0.000 0.283 143 S C 0.399 174.989 174.600 -0.016 0.000 1.180 143 S CA -0.546 57.648 58.200 -0.010 0.000 1.021 143 S CB 1.251 64.445 63.200 -0.011 0.000 1.018 143 S HN 0.740 nan 8.310 nan 0.000 0.532 144 S N 2.875 118.565 115.700 -0.018 0.000 2.545 144 S HA 0.405 4.875 4.470 0.001 0.000 0.275 144 S C -2.284 172.299 174.600 -0.027 0.000 1.299 144 S CA -0.924 57.262 58.200 -0.023 0.000 1.048 144 S CB 0.130 63.317 63.200 -0.022 0.000 0.938 144 S HN 0.444 nan 8.310 nan 0.000 0.496 145 P HA 0.297 nan 4.420 nan 0.000 0.280 145 P C -0.236 177.035 177.300 -0.048 0.000 1.244 145 P CA -0.724 62.351 63.100 -0.042 0.000 0.784 145 P CB 0.036 31.705 31.700 -0.051 0.000 0.913 146 c N 2.173 120.745 118.600 -0.046 0.000 2.595 146 c HA 0.498 5.068 4.570 0.001 0.000 0.384 146 c C 0.704 174.727 174.090 -0.112 0.000 1.289 146 c CA -1.059 55.236 56.329 -0.057 0.000 2.372 146 c CB -0.622 41.869 42.510 -0.031 0.000 2.593 146 c HN 0.460 nan 8.230 nan 0.000 0.639 147 I N 2.518 122.973 120.570 -0.192 0.000 2.352 147 I HA 0.178 4.349 4.170 0.001 0.000 0.290 147 I C 1.267 177.109 176.117 -0.459 0.000 1.036 147 I CA 0.216 61.255 61.300 -0.433 0.000 1.336 147 I CB 1.228 38.753 38.000 -0.791 0.000 1.407 147 I HN 0.907 nan 8.210 nan 0.000 0.497 148 T N 2.470 116.841 114.554 -0.305 0.000 3.624 148 T HA 0.128 4.478 4.350 0.001 0.000 0.231 148 T C 0.993 175.696 174.700 0.005 0.000 0.865 148 T CA -0.273 61.791 62.100 -0.060 0.000 0.926 148 T CB -0.720 68.221 68.868 0.122 0.000 1.189 148 T HN 0.356 nan 8.240 nan 0.000 0.640 149 F N 2.216 122.223 119.950 0.094 0.000 2.202 149 F HA -0.051 4.476 4.527 0.001 0.000 0.301 149 F C 2.543 178.401 175.800 0.096 0.000 1.082 149 F CA 0.944 58.997 58.000 0.088 0.000 1.313 149 F CB -0.460 38.578 39.000 0.064 0.000 1.024 149 F HN 0.417 nan 8.300 nan 0.000 0.495 150 R N -0.794 119.871 120.500 0.275 0.000 2.316 150 R HA -0.151 4.189 4.340 0.001 0.000 0.202 150 R C -0.032 176.393 176.300 0.209 0.000 1.029 150 R CA 0.812 57.030 56.100 0.197 0.000 1.018 150 R CB -0.783 29.608 30.300 0.150 0.000 0.888 150 R HN 0.319 nan 8.270 nan 0.000 0.471 151 Y N 2.923 123.257 120.300 0.056 0.000 2.842 151 Y HA 0.375 4.926 4.550 0.001 0.000 0.334 151 Y C -2.159 173.751 175.900 0.017 0.000 1.019 151 Y CA -3.604 54.494 58.100 -0.004 0.000 1.258 151 Y CB 1.704 40.128 38.460 -0.061 0.000 1.106 151 Y HN -0.058 nan 8.280 nan 0.000 0.545 152 P HA -0.045 nan 4.420 nan 0.000 0.249 152 P C 1.205 178.435 177.300 -0.116 0.000 1.229 152 P CA 0.572 63.640 63.100 -0.052 0.000 0.788 152 P CB 0.625 32.381 31.700 0.095 0.000 1.072 153 V N -0.153 119.365 119.914 -0.661 0.000 2.332 153 V HA -0.114 4.006 4.120 0.001 0.000 0.248 153 V C 1.216 177.199 176.094 -0.185 0.000 1.055 153 V CA 2.023 64.040 62.300 -0.472 0.000 1.038 153 V CB -0.685 30.675 31.823 -0.772 0.000 0.651 153 V HN 0.235 nan 8.190 nan 0.000 0.450 154 D N -3.758 116.438 120.400 -0.339 0.000 2.692 154 D HA 0.466 5.106 4.640 0.001 0.000 0.303 154 D C 0.364 176.679 176.300 0.024 0.000 1.278 154 D CA 0.454 54.416 54.000 -0.063 0.000 0.852 154 D CB 1.441 42.317 40.800 0.127 0.000 1.375 154 D HN 0.243 nan 8.370 nan 0.000 0.453 155 G N -0.384 108.437 108.800 0.035 0.000 2.141 155 G HA2 -0.304 3.656 3.960 0.001 0.000 0.242 155 G HA3 -0.304 3.656 3.960 0.001 0.000 0.242 155 G C 1.402 176.001 174.900 -0.501 0.000 0.982 155 G CA 1.000 45.910 45.100 -0.317 0.000 0.662 155 G HN 0.973 nan 8.290 nan 0.000 0.527 156 C N -0.509 118.596 119.300 -0.326 0.000 2.411 156 C HA 0.012 4.472 4.460 0.001 0.000 0.279 156 C C 2.512 177.417 174.990 -0.141 0.000 1.288 156 C CA 1.731 60.643 59.018 -0.177 0.000 1.764 156 C CB -1.843 25.804 27.740 -0.155 0.000 1.974 156 C HN 1.043 nan 8.230 nan 0.000 0.498 157 Y N 2.189 122.476 120.300 -0.021 0.000 2.224 157 Y HA 0.159 4.709 4.550 0.001 0.000 0.289 157 Y C 2.532 178.437 175.900 0.009 0.000 1.146 157 Y CA 1.066 59.129 58.100 -0.062 0.000 1.182 157 Y CB -1.427 36.916 38.460 -0.195 0.000 0.983 157 Y HN 0.265 nan 8.280 nan 0.000 0.524 158 A N 1.477 124.122 122.820 -0.291 0.000 1.897 158 A HA -0.078 4.243 4.320 0.001 0.000 0.215 158 A C 2.320 179.930 177.584 0.043 0.000 1.181 158 A CA 1.180 53.254 52.037 0.061 0.000 0.620 158 A CB -0.559 18.371 19.000 -0.117 0.000 0.821 158 A HN 0.497 nan 8.150 nan 0.000 0.443 159 R N -0.287 120.166 120.500 -0.079 0.000 2.081 159 R HA -0.100 4.240 4.340 0.001 0.000 0.235 159 R C 2.448 178.768 176.300 0.033 0.000 1.131 159 R CA 1.268 57.316 56.100 -0.088 0.000 0.960 159 R CB -0.510 29.724 30.300 -0.110 0.000 0.856 159 R HN 0.495 nan 8.270 nan 0.000 0.436 160 A N 0.558 123.420 122.820 0.070 0.000 1.902 160 A HA -0.202 4.119 4.320 0.001 0.000 0.217 160 A C 1.842 179.536 177.584 0.183 0.000 1.181 160 A CA 1.536 53.623 52.037 0.084 0.000 0.623 160 A CB -0.602 18.398 19.000 -0.001 0.000 0.818 160 A HN 0.282 nan 8.150 nan 0.000 0.443 161 H N -0.680 118.479 119.070 0.149 0.000 2.423 161 H HA -0.001 4.555 4.556 0.001 0.000 0.297 161 H C 1.993 177.382 175.328 0.101 0.000 1.075 161 H CA 1.808 57.968 56.048 0.188 0.000 1.342 161 H CB 0.061 30.038 29.762 0.358 0.000 1.395 161 H HN 0.402 nan 8.280 nan 0.000 0.530 162 K N -0.117 120.366 120.400 0.139 0.000 2.103 162 K HA -0.024 4.296 4.320 0.001 0.000 0.204 162 K C 2.125 178.737 176.600 0.020 0.000 1.052 162 K CA 1.069 57.377 56.287 0.036 0.000 0.945 162 K CB -0.087 32.410 32.500 -0.006 0.000 0.722 162 K HN 0.247 nan 8.250 nan 0.000 0.443 163 M N -0.161 119.469 119.600 0.050 0.000 2.108 163 M HA -0.182 4.298 4.480 0.001 0.000 0.261 163 M C 2.313 178.629 176.300 0.026 0.000 1.066 163 M CA 1.745 57.082 55.300 0.061 0.000 1.107 163 M CB -0.308 32.350 32.600 0.097 0.000 1.356 163 M HN 0.138 nan 8.290 nan 0.000 0.406 164 R N 0.572 121.079 120.500 0.011 0.000 2.081 164 R HA -0.212 4.129 4.340 0.001 0.000 0.235 164 R C 2.160 178.438 176.300 -0.037 0.000 1.131 164 R CA 1.843 57.933 56.100 -0.017 0.000 0.960 164 R CB -0.319 29.956 30.300 -0.041 0.000 0.856 164 R HN 0.451 nan 8.270 nan 0.000 0.436 165 Q N 0.516 120.277 119.800 -0.065 0.000 2.096 165 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 165 Q C 2.052 178.041 176.000 -0.018 0.000 0.982 165 Q CA 1.932 57.700 55.803 -0.057 0.000 0.850 165 Q CB -0.100 28.602 28.738 -0.060 0.000 0.901 165 Q HN 0.503 nan 8.270 nan 0.000 0.422 166 I N 0.298 120.868 120.570 -0.001 0.000 2.226 166 I HA -0.305 3.865 4.170 0.001 0.000 0.245 166 I C 2.062 178.203 176.117 0.041 0.000 1.100 166 I CA 0.651 61.960 61.300 0.015 0.000 1.374 166 I CB -0.209 37.802 38.000 0.018 0.000 1.057 166 I HN 0.245 nan 8.210 nan 0.000 0.413 167 L N -0.136 121.120 121.223 0.055 0.000 2.042 167 L HA -0.246 4.095 4.340 0.001 0.000 0.210 167 L C 2.534 179.468 176.870 0.107 0.000 1.076 167 L CA 2.040 56.951 54.840 0.119 0.000 0.749 167 L CB -0.579 41.548 42.059 0.112 0.000 0.893 167 L HN 0.217 nan 8.230 nan 0.000 0.432 168 M N -1.156 118.467 119.600 0.039 0.000 2.159 168 M HA -0.184 4.296 4.480 0.001 0.000 0.263 168 M C 1.647 177.932 176.300 -0.025 0.000 1.063 168 M CA 1.197 56.496 55.300 -0.001 0.000 1.110 168 M CB -0.481 32.107 32.600 -0.021 0.000 1.374 168 M HN 0.268 nan 8.290 nan 0.000 0.411 169 N N 0.624 119.317 118.700 -0.011 0.000 2.443 169 N HA -0.088 4.653 4.740 0.001 0.000 0.184 169 N C 0.761 176.255 175.510 -0.026 0.000 1.037 169 N CA 0.872 53.911 53.050 -0.019 0.000 0.896 169 N CB -0.430 38.052 38.487 -0.007 0.000 0.959 169 N HN 0.479 nan 8.380 nan 0.000 0.442 170 N N -0.306 118.385 118.700 -0.015 0.000 2.236 170 N HA 0.078 4.818 4.740 0.001 0.000 0.196 170 N C 0.538 175.859 175.510 -0.316 0.000 1.114 170 N CA 0.394 53.416 53.050 -0.046 0.000 0.859 170 N CB 1.011 39.590 38.487 0.153 0.000 0.982 170 N HN 0.194 nan 8.380 nan 0.000 0.493 171 G N 0.920 109.553 108.800 -0.278 0.000 2.137 171 G HA2 -0.269 3.691 3.960 0.001 0.000 0.237 171 G HA3 -0.269 3.691 3.960 0.001 0.000 0.237 171 G C -0.526 174.052 174.900 -0.537 0.000 1.002 171 G CA 0.029 44.897 45.100 -0.387 0.000 0.702 171 G HN 0.375 nan 8.290 nan 0.000 0.515 172 Y N -0.439 119.862 120.300 0.000 0.000 2.509 172 Y HA 0.699 5.250 4.550 0.001 0.000 0.341 172 Y C 0.346 176.246 175.900 0.001 0.000 1.038 172 Y CA -1.088 57.015 58.100 0.005 0.000 1.089 172 Y CB 1.814 40.279 38.460 0.008 0.000 1.241 172 Y HN 0.103 nan 8.280 nan 0.000 0.468 173 D N 0.145 120.658 120.400 0.188 0.000 2.525 173 D HA 0.712 5.352 4.640 0.001 0.000 0.249 173 D C -0.982 175.375 176.300 0.094 0.000 1.072 173 D CA -0.214 53.850 54.000 0.107 0.000 1.067 173 D CB 1.989 42.833 40.800 0.073 0.000 1.282 173 D HN 0.737 nan 8.370 nan 0.000 0.587 174 C N -1.619 117.716 119.300 0.059 0.000 3.314 174 C HA 0.709 5.170 4.460 0.001 0.000 0.344 174 C C -0.507 174.502 174.990 0.032 0.000 1.461 174 C CA -0.803 58.236 59.018 0.034 0.000 1.249 174 C CB 0.708 28.453 27.740 0.007 0.000 1.632 174 C HN 0.611 nan 8.230 nan 0.000 0.452 175 E N 0.608 120.816 120.200 0.012 0.000 2.254 175 E HA 0.528 4.878 4.350 0.001 0.000 0.261 175 E C -0.653 175.933 176.600 -0.023 0.000 1.051 175 E CA -0.677 55.734 56.400 0.019 0.000 0.902 175 E CB 0.863 30.581 29.700 0.029 0.000 1.168 175 E HN 0.415 nan 8.360 nan 0.000 0.423 176 K N 1.519 121.914 120.400 -0.009 0.000 2.123 176 K HA 0.255 4.576 4.320 0.001 0.000 0.259 176 K C -0.800 175.734 176.600 -0.110 0.000 0.960 176 K CA -0.492 55.713 56.287 -0.137 0.000 0.872 176 K CB 1.695 34.094 32.500 -0.168 0.000 1.079 176 K HN 0.444 nan 8.250 nan 0.000 0.440 177 Q N 2.335 121.978 119.800 -0.263 0.000 2.333 177 Q HA 0.369 4.709 4.340 0.001 0.000 0.265 177 Q C -1.412 174.524 176.000 -0.107 0.000 0.989 177 Q CA -0.511 55.254 55.803 -0.064 0.000 0.842 177 Q CB 0.722 29.390 28.738 -0.116 0.000 1.262 177 Q HN 0.361 nan 8.270 nan 0.000 0.451 178 F N 2.760 122.819 119.950 0.182 0.000 2.415 178 F HA 0.465 4.992 4.527 0.001 0.000 0.348 178 F C -0.089 175.747 175.800 0.059 0.000 1.119 178 F CA -0.727 57.311 58.000 0.063 0.000 1.069 178 F CB 1.666 40.612 39.000 -0.090 0.000 1.124 178 F HN 0.276 nan 8.300 nan 0.000 0.472 179 V N 5.646 125.623 119.914 0.105 0.000 2.555 179 V HA 0.574 4.695 4.120 0.001 0.000 0.302 179 V C -1.495 174.566 176.094 -0.055 0.000 1.038 179 V CA -0.719 61.656 62.300 0.124 0.000 0.887 179 V CB 1.483 33.342 31.823 0.060 0.000 0.991 179 V HN 0.633 nan 8.190 nan 0.000 0.434 180 Y N 4.499 124.984 120.300 0.308 0.000 2.499 180 Y HA 0.949 5.499 4.550 0.001 0.000 0.347 180 Y C 0.662 176.702 175.900 0.234 0.000 0.987 180 Y CA 0.194 58.465 58.100 0.286 0.000 1.044 180 Y CB 2.514 41.111 38.460 0.228 0.000 1.245 180 Y HN 1.036 nan 8.280 nan 0.000 0.461 181 G N 1.163 110.202 108.800 0.399 0.000 2.368 181 G HA2 -0.031 3.929 3.960 0.001 0.000 0.269 181 G HA3 -0.031 3.929 3.960 0.001 0.000 0.269 181 G C -1.787 173.334 174.900 0.367 0.000 1.291 181 G CA -1.207 44.085 45.100 0.320 0.000 0.903 181 G HN 0.507 nan 8.290 nan 0.000 0.483 182 N N 1.127 120.000 118.700 0.288 0.000 2.868 182 N HA 0.443 5.183 4.740 0.001 0.000 0.252 182 N C -0.020 175.624 175.510 0.224 0.000 1.130 182 N CA -0.172 53.052 53.050 0.290 0.000 1.026 182 N CB -0.511 38.045 38.487 0.115 0.000 1.335 182 N HN 0.490 nan 8.380 nan 0.000 0.516 183 L N 1.952 123.348 121.223 0.288 0.000 2.357 183 L HA 0.507 4.847 4.340 0.001 0.000 0.273 183 L C 0.357 177.225 176.870 -0.003 0.000 1.080 183 L CA -0.593 54.340 54.840 0.156 0.000 0.803 183 L CB 1.123 43.340 42.059 0.263 0.000 1.174 183 L HN 0.224 nan 8.230 nan 0.000 0.443 184 K N 2.002 122.314 120.400 -0.146 0.000 2.525 184 K HA 0.790 5.110 4.320 0.001 0.000 0.254 184 K C -1.389 174.971 176.600 -0.400 0.000 0.934 184 K CA -0.595 55.500 56.287 -0.320 0.000 0.802 184 K CB 2.644 35.023 32.500 -0.202 0.000 1.295 184 K HN 0.688 nan 8.250 nan 0.000 0.433 185 A N 1.048 123.495 122.820 -0.623 0.000 2.498 185 A HA 0.700 5.021 4.320 0.001 0.000 0.298 185 A C -1.168 176.173 177.584 -0.406 0.000 1.075 185 A CA -0.665 51.066 52.037 -0.510 0.000 0.714 185 A CB 1.998 20.599 19.000 -0.664 0.000 1.299 185 A HN 0.471 nan 8.150 nan 0.000 0.407 186 S N -0.378 115.159 115.700 -0.272 0.000 2.472 186 S HA 0.494 4.964 4.470 0.001 0.000 0.303 186 S C 1.130 175.624 174.600 -0.178 0.000 1.099 186 S CA 0.279 58.354 58.200 -0.209 0.000 1.077 186 S CB 1.025 64.130 63.200 -0.159 0.000 1.031 186 S HN 1.360 nan 8.310 nan 0.000 0.487 187 T N 1.276 115.745 114.554 -0.142 0.000 3.113 187 T HA 0.333 4.684 4.350 0.001 0.000 0.256 187 T C 1.441 176.089 174.700 -0.087 0.000 1.131 187 T CA 0.850 62.891 62.100 -0.099 0.000 1.074 187 T CB -0.224 68.604 68.868 -0.065 0.000 0.944 187 T HN 1.564 nan 8.240 nan 0.000 0.516 188 G N 0.794 109.539 108.800 -0.092 0.000 2.238 188 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 188 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 188 G C 1.051 175.916 174.900 -0.058 0.000 0.996 188 G CA 0.799 45.855 45.100 -0.072 0.000 0.632 188 G HN 1.056 nan 8.290 nan 0.000 0.503 189 T N -2.925 111.594 114.554 -0.058 0.000 2.964 189 T HA 0.460 4.811 4.350 0.001 0.000 0.250 189 T C 1.082 175.747 174.700 -0.059 0.000 0.982 189 T CA 1.552 63.623 62.100 -0.049 0.000 0.959 189 T CB 0.174 69.022 68.868 -0.033 0.000 1.141 189 T HN 1.853 nan 8.240 nan 0.000 0.494 190 c N 0.199 118.753 118.600 -0.076 0.000 3.288 190 c HA 0.879 5.449 4.570 0.001 0.000 0.318 190 c C -0.459 173.550 174.090 -0.135 0.000 1.356 190 c CA -1.496 54.778 56.329 -0.092 0.000 1.359 190 c CB 1.087 43.550 42.510 -0.077 0.000 1.688 190 c HN 0.500 nan 8.230 nan 0.000 0.467 191 c N 1.721 120.227 118.600 -0.156 0.000 2.435 191 c HA 0.930 5.500 4.570 0.001 0.000 0.333 191 c C 0.388 174.315 174.090 -0.272 0.000 1.202 191 c CA -0.248 55.947 56.329 -0.223 0.000 1.830 191 c CB 1.021 43.411 42.510 -0.200 0.000 2.326 191 c HN 1.052 nan 8.230 nan 0.000 0.507 192 V N -0.040 119.618 119.914 -0.426 0.000 2.864 192 V HA 0.991 5.111 4.120 0.001 0.000 0.314 192 V C -0.210 175.487 176.094 -0.661 0.000 1.073 192 V CA -0.633 61.358 62.300 -0.516 0.000 0.956 192 V CB 1.470 32.934 31.823 -0.597 0.000 1.023 192 V HN 1.144 nan 8.190 nan 0.000 0.435 193 A N 3.066 125.608 122.820 -0.464 0.000 2.330 193 A HA 0.900 5.221 4.320 0.001 0.000 0.327 193 A C -1.185 176.298 177.584 -0.169 0.000 1.155 193 A CA -0.508 51.368 52.037 -0.269 0.000 0.803 193 A CB 0.979 19.986 19.000 0.011 0.000 1.208 193 A HN 0.867 nan 8.150 nan 0.000 0.477 194 W N 0.507 121.796 121.300 -0.017 0.000 3.033 194 W HA 0.386 5.046 4.660 0.001 0.000 0.336 194 W C 0.917 177.213 176.519 -0.371 0.000 1.173 194 W CA -0.578 56.631 57.345 -0.226 0.000 1.185 194 W CB 1.805 31.126 29.460 -0.232 0.000 1.425 194 W HN 0.861 nan 8.180 nan 0.000 0.536 195 S N 0.348 115.764 115.700 -0.473 0.000 2.478 195 S HA 0.048 4.519 4.470 0.001 0.000 0.222 195 S C -0.044 174.686 174.600 0.217 0.000 1.008 195 S CA 0.896 58.865 58.200 -0.384 0.000 0.928 195 S CB -0.091 62.802 63.200 -0.512 0.000 0.781 195 S HN 0.457 nan 8.310 nan 0.000 0.518 196 Y N -0.792 119.544 120.300 0.060 0.000 2.656 196 Y HA 0.770 5.320 4.550 0.001 0.000 0.334 196 Y C -1.162 174.724 175.900 -0.023 0.000 1.179 196 Y CA -1.531 56.584 58.100 0.025 0.000 1.050 196 Y CB 0.440 38.877 38.460 -0.037 0.000 1.308 196 Y HN 0.131 nan 8.280 nan 0.000 0.456 197 H N 0.846 119.721 119.070 -0.325 0.000 2.928 197 H HA 0.821 5.377 4.556 0.001 0.000 0.371 197 H C -1.948 173.343 175.328 -0.061 0.000 1.186 197 H CA -0.969 54.751 56.048 -0.546 0.000 1.134 197 H CB 2.269 31.670 29.762 -0.603 0.000 1.824 197 H HN 0.910 nan 8.280 nan 0.000 0.554 198 V N 2.170 121.793 119.914 -0.486 0.000 2.971 198 V HA 0.924 5.045 4.120 0.001 0.000 0.309 198 V C -1.385 174.411 176.094 -0.497 0.000 1.130 198 V CA 0.314 62.370 62.300 -0.407 0.000 0.964 198 V CB 1.432 32.901 31.823 -0.590 0.000 1.029 198 V HN 1.195 nan 8.190 nan 0.000 0.427 199 A N 5.138 127.636 122.820 -0.536 0.000 2.568 199 A HA 0.860 5.180 4.320 0.001 0.000 0.291 199 A C -0.813 176.481 177.584 -0.483 0.000 1.159 199 A CA -0.445 51.285 52.037 -0.512 0.000 0.679 199 A CB 1.435 20.017 19.000 -0.696 0.000 1.285 199 A HN 1.690 nan 8.150 nan 0.000 0.428 200 I N -1.142 119.230 120.570 -0.331 0.000 2.472 200 I HA 0.698 4.869 4.170 0.001 0.000 0.290 200 I C -0.714 175.227 176.117 -0.293 0.000 1.016 200 I CA -0.541 60.616 61.300 -0.237 0.000 1.348 200 I CB 1.032 38.966 38.000 -0.110 0.000 1.417 200 I HN 0.461 nan 8.210 nan 0.000 0.521 201 L N 7.522 128.613 121.223 -0.219 0.000 2.318 201 L HA 0.525 4.865 4.340 0.001 0.000 0.277 201 L C -0.743 176.073 176.870 -0.090 0.000 1.008 201 L CA -0.334 54.393 54.840 -0.188 0.000 0.846 201 L CB 1.344 43.305 42.059 -0.163 0.000 1.220 201 L HN 0.544 nan 8.230 nan 0.000 0.423 202 V N 3.824 123.695 119.914 -0.071 0.000 2.394 202 V HA 0.515 4.635 4.120 0.001 0.000 0.282 202 V C 0.371 176.498 176.094 0.055 0.000 1.031 202 V CA -0.470 61.817 62.300 -0.022 0.000 0.881 202 V CB 1.484 33.276 31.823 -0.052 0.000 0.982 202 V HN 0.824 nan 8.190 nan 0.000 0.451 203 S N 4.482 120.213 115.700 0.051 0.000 2.525 203 S HA 0.756 5.227 4.470 0.001 0.000 0.278 203 S C -0.802 173.864 174.600 0.111 0.000 1.234 203 S CA -0.399 57.835 58.200 0.058 0.000 1.058 203 S CB 0.712 63.917 63.200 0.008 0.000 0.983 203 S HN 0.760 nan 8.310 nan 0.000 0.495 204 Y N -0.026 120.228 120.300 -0.077 0.000 2.609 204 Y HA 0.626 5.176 4.550 0.001 0.000 0.336 204 Y C -1.193 174.672 175.900 -0.058 0.000 1.129 204 Y CA -1.482 56.566 58.100 -0.088 0.000 1.040 204 Y CB 0.642 39.035 38.460 -0.112 0.000 1.310 204 Y HN 0.171 nan 8.280 nan 0.000 0.460 205 K N 3.390 123.735 120.400 -0.092 0.000 2.258 205 K HA 0.184 4.505 4.320 0.001 0.000 0.284 205 K C -0.250 176.284 176.600 -0.111 0.000 1.051 205 K CA -0.289 55.909 56.287 -0.148 0.000 0.923 205 K CB 0.692 33.170 32.500 -0.037 0.000 1.046 205 K HN 1.001 nan 8.250 nan 0.000 0.474 206 N N 1.055 119.622 118.700 -0.222 0.000 2.328 206 N HA 0.044 4.784 4.740 0.001 0.000 0.277 206 N C 0.814 176.323 175.510 -0.002 0.000 1.286 206 N CA 0.130 53.138 53.050 -0.069 0.000 0.949 206 N CB -0.016 38.400 38.487 -0.118 0.000 1.136 206 N HN 0.329 nan 8.380 nan 0.000 0.550 207 A N -1.202 121.629 122.820 0.018 0.000 2.121 207 A HA -0.018 4.303 4.320 0.001 0.000 0.218 207 A C 1.467 179.051 177.584 -0.001 0.000 1.154 207 A CA 1.098 53.144 52.037 0.015 0.000 0.679 207 A CB -0.739 18.271 19.000 0.017 0.000 0.795 207 A HN 0.624 nan 8.150 nan 0.000 0.458 208 S N -1.648 114.043 115.700 -0.015 0.000 2.554 208 S HA 0.399 4.870 4.470 0.001 0.000 0.226 208 S C 1.221 175.806 174.600 -0.025 0.000 0.980 208 S CA 0.479 58.669 58.200 -0.018 0.000 0.939 208 S CB 0.304 63.492 63.200 -0.021 0.000 0.832 208 S HN 1.513 nan 8.310 nan 0.000 0.486 209 G N 1.375 110.156 108.800 -0.031 0.000 2.143 209 G HA2 -0.239 3.722 3.960 0.001 0.000 0.248 209 G HA3 -0.239 3.722 3.960 0.001 0.000 0.248 209 G C 0.036 174.902 174.900 -0.056 0.000 0.991 209 G CA 0.155 45.233 45.100 -0.035 0.000 0.689 209 G HN 0.429 nan 8.290 nan 0.000 0.522 210 V N 0.967 120.833 119.914 -0.080 0.000 2.481 210 V HA 0.545 4.666 4.120 0.001 0.000 0.286 210 V C 0.990 176.983 176.094 -0.169 0.000 1.042 210 V CA -0.105 62.136 62.300 -0.098 0.000 0.928 210 V CB 1.689 33.463 31.823 -0.082 0.000 0.986 210 V HN 0.296 nan 8.190 nan 0.000 0.462 211 T N 5.470 119.930 114.554 -0.156 0.000 2.814 211 T HA 0.304 4.654 4.350 0.001 0.000 0.297 211 T C -0.077 174.464 174.700 -0.265 0.000 0.956 211 T CA -0.043 61.926 62.100 -0.218 0.000 1.123 211 T CB 0.229 69.021 68.868 -0.127 0.000 0.902 211 T HN 0.733 nan 8.240 nan 0.000 0.528 212 E N 1.976 121.890 120.200 -0.476 0.000 2.339 212 E HA 0.531 4.882 4.350 0.001 0.000 0.262 212 E C -0.568 175.883 176.600 -0.248 0.000 0.934 212 E CA -1.102 55.072 56.400 -0.377 0.000 0.802 212 E CB 1.954 31.391 29.700 -0.439 0.000 1.275 212 E HN 0.412 nan 8.360 nan 0.000 0.427 213 K N 1.215 121.593 120.400 -0.038 0.000 2.371 213 K HA 0.549 4.869 4.320 0.001 0.000 0.251 213 K C -0.687 175.968 176.600 0.093 0.000 0.934 213 K CA -0.996 55.326 56.287 0.059 0.000 0.798 213 K CB 1.864 34.365 32.500 0.002 0.000 1.204 213 K HN 0.178 nan 8.250 nan 0.000 0.427 214 R N 1.739 122.275 120.500 0.061 0.000 2.725 214 R HA 0.454 4.795 4.340 0.001 0.000 0.277 214 R C -0.475 175.726 176.300 -0.166 0.000 0.987 214 R CA -0.950 55.112 56.100 -0.063 0.000 0.901 214 R CB 1.325 31.565 30.300 -0.100 0.000 1.207 214 R HN 0.552 nan 8.270 nan 0.000 0.463 215 I N 3.481 123.890 120.570 -0.267 0.000 2.474 215 I HA 0.271 4.441 4.170 0.001 0.000 0.287 215 I C 0.680 176.621 176.117 -0.293 0.000 1.048 215 I CA -0.268 60.782 61.300 -0.417 0.000 1.383 215 I CB 0.585 38.146 38.000 -0.731 0.000 1.412 215 I HN 0.419 nan 8.210 nan 0.000 0.531 216 I N 5.396 125.825 120.570 -0.234 0.000 2.362 216 I HA 0.235 4.405 4.170 0.001 0.000 0.289 216 I C -0.525 175.545 176.117 -0.078 0.000 0.994 216 I CA -0.146 61.121 61.300 -0.055 0.000 1.158 216 I CB 1.430 39.455 38.000 0.042 0.000 1.315 216 I HN 0.443 nan 8.210 nan 0.000 0.451 217 D N 8.635 129.060 120.400 0.042 0.000 2.527 217 D HA 0.251 4.891 4.640 0.001 0.000 0.242 217 D C -2.223 174.137 176.300 0.100 0.000 1.285 217 D CA -1.555 52.510 54.000 0.108 0.000 0.886 217 D CB 1.642 42.614 40.800 0.287 0.000 1.402 217 D HN 0.074 nan 8.370 nan 0.000 0.528 218 P HA -0.082 nan 4.420 nan 0.000 0.231 218 P C 1.300 178.445 177.300 -0.258 0.000 1.158 218 P CA 0.763 63.578 63.100 -0.474 0.000 0.763 218 P CB 0.208 31.128 31.700 -1.300 0.000 0.805 219 S N -1.718 113.992 115.700 0.016 0.000 2.453 219 S HA -0.012 4.459 4.470 0.001 0.000 0.231 219 S C 1.536 176.232 174.600 0.161 0.000 1.005 219 S CA 0.860 59.203 58.200 0.239 0.000 0.949 219 S CB -0.902 62.539 63.200 0.402 0.000 0.774 219 S HN 0.142 nan 8.310 nan 0.000 0.510 220 L N -1.821 119.506 121.223 0.173 0.000 2.766 220 L HA 0.500 4.841 4.340 0.001 0.000 0.241 220 L C -0.648 175.996 176.870 -0.376 0.000 1.080 220 L CA 0.081 54.893 54.840 -0.046 0.000 0.909 220 L CB 0.541 42.661 42.059 0.101 0.000 1.277 220 L HN 0.192 nan 8.230 nan 0.000 0.510 221 F N -0.238 119.787 119.950 0.125 0.000 2.610 221 F HA 0.178 4.705 4.527 0.001 0.000 0.355 221 F C 1.139 176.996 175.800 0.095 0.000 1.140 221 F CA -0.593 57.460 58.000 0.089 0.000 1.037 221 F CB 1.537 40.589 39.000 0.088 0.000 1.287 221 F HN -0.165 nan 8.300 nan 0.000 0.457 222 S N -0.695 115.115 115.700 0.184 0.000 2.496 222 S HA -0.100 4.371 4.470 0.001 0.000 0.224 222 S C 1.815 176.584 174.600 0.282 0.000 0.996 222 S CA 0.851 59.165 58.200 0.189 0.000 0.927 222 S CB -0.204 63.048 63.200 0.086 0.000 0.774 222 S HN 0.560 nan 8.310 nan 0.000 0.524 223 S N 0.432 116.217 115.700 0.141 0.000 2.470 223 S HA 0.564 5.035 4.470 0.001 0.000 0.222 223 S C 0.968 175.348 174.600 -0.367 0.000 1.024 223 S CA 0.270 58.470 58.200 -0.000 0.000 0.931 223 S CB -0.082 63.112 63.200 -0.011 0.000 0.791 223 S HN 1.048 nan 8.310 nan 0.000 0.513 224 G N 0.485 108.833 108.800 -0.753 0.000 2.315 224 G HA2 0.453 4.413 3.960 0.001 0.000 0.294 224 G HA3 0.453 4.413 3.960 0.001 0.000 0.294 224 G C -3.590 170.736 174.900 -0.956 0.000 1.300 224 G CA -0.971 43.180 45.100 -1.583 0.000 0.843 224 G HN 0.073 nan 8.290 nan 0.000 0.527 225 P HA 0.420 nan 4.420 nan 0.000 0.269 225 P C 0.047 177.145 177.300 -0.337 0.000 1.209 225 P CA -0.135 62.745 63.100 -0.366 0.000 0.776 225 P CB 1.217 32.724 31.700 -0.321 0.000 0.876 226 V N -1.262 118.454 119.914 -0.331 0.000 3.102 226 V HA 0.728 4.848 4.120 0.001 0.000 0.312 226 V C 0.013 175.947 176.094 -0.267 0.000 1.135 226 V CA -1.004 61.070 62.300 -0.376 0.000 1.022 226 V CB 1.272 32.644 31.823 -0.752 0.000 1.056 226 V HN 0.629 nan 8.190 nan 0.000 0.436 227 T N -0.540 113.895 114.554 -0.199 0.000 2.900 227 T HA 0.123 4.473 4.350 0.001 0.000 0.307 227 T C 0.856 175.505 174.700 -0.085 0.000 1.065 227 T CA 0.581 62.614 62.100 -0.111 0.000 1.105 227 T CB 0.668 69.499 68.868 -0.062 0.000 0.979 227 T HN 1.039 nan 8.240 nan 0.000 0.544 228 D N 1.538 121.905 120.400 -0.056 0.000 2.219 228 D HA -0.115 4.525 4.640 0.001 0.000 0.205 228 D C 1.688 178.036 176.300 0.081 0.000 0.970 228 D CA 1.174 55.180 54.000 0.011 0.000 0.851 228 D CB -1.143 39.599 40.800 -0.095 0.000 0.943 228 D HN 0.595 nan 8.370 nan 0.000 0.488 229 T N 0.614 115.184 114.554 0.027 0.000 2.708 229 T HA -0.056 4.294 4.350 0.001 0.000 0.266 229 T C 2.132 176.872 174.700 0.067 0.000 1.037 229 T CA 2.077 64.203 62.100 0.044 0.000 1.146 229 T CB -0.486 68.404 68.868 0.036 0.000 0.865 229 T HN 0.403 nan 8.240 nan 0.000 0.435 230 A N 0.294 123.138 122.820 0.039 0.000 1.933 230 A HA -0.108 4.212 4.320 0.001 0.000 0.218 230 A C 2.048 179.731 177.584 0.164 0.000 1.175 230 A CA 1.601 53.669 52.037 0.053 0.000 0.628 230 A CB -1.084 17.873 19.000 -0.073 0.000 0.814 230 A HN 0.712 nan 8.150 nan 0.000 0.444 231 W N 0.806 122.052 121.300 -0.091 0.000 2.355 231 W HA -0.149 4.511 4.660 0.001 0.000 0.309 231 W C 2.342 178.972 176.519 0.185 0.000 1.206 231 W CA 1.918 59.315 57.345 0.087 0.000 1.284 231 W CB -0.247 29.185 29.460 -0.046 0.000 1.145 231 W HN 0.229 nan 8.180 nan 0.000 0.502 232 R N 0.015 120.539 120.500 0.041 0.000 2.096 232 R HA -0.171 4.169 4.340 0.001 0.000 0.235 232 R C 1.863 178.124 176.300 -0.065 0.000 1.127 232 R CA 1.562 57.567 56.100 -0.158 0.000 0.968 232 R CB -0.824 29.461 30.300 -0.026 0.000 0.861 232 R HN 0.218 nan 8.270 nan 0.000 0.440 233 N N 1.072 119.791 118.700 0.031 0.000 2.149 233 N HA -0.143 4.598 4.740 0.001 0.000 0.188 233 N C 1.563 177.094 175.510 0.034 0.000 1.019 233 N CA 1.516 54.594 53.050 0.047 0.000 0.857 233 N CB -0.294 38.239 38.487 0.077 0.000 0.997 233 N HN 0.229 nan 8.380 nan 0.000 0.426 234 A N -0.276 122.589 122.820 0.076 0.000 2.121 234 A HA -0.062 4.258 4.320 0.001 0.000 0.218 234 A C 2.106 179.649 177.584 -0.069 0.000 1.154 234 A CA 0.704 52.757 52.037 0.026 0.000 0.679 234 A CB -0.529 18.533 19.000 0.103 0.000 0.795 234 A HN 0.423 nan 8.150 nan 0.000 0.458 235 C N -0.777 118.468 119.300 -0.091 0.000 2.626 235 C HA 0.250 4.710 4.460 0.001 0.000 0.266 235 C C 1.209 176.169 174.990 -0.051 0.000 1.317 235 C CA 0.528 59.506 59.018 -0.066 0.000 1.716 235 C CB -1.261 26.425 27.740 -0.089 0.000 1.819 235 C HN 0.572 nan 8.230 nan 0.000 0.578 236 V N -0.931 118.955 119.914 -0.046 0.000 2.562 236 V HA 0.363 4.484 4.120 0.001 0.000 0.274 236 V C -0.407 175.661 176.094 -0.044 0.000 1.075 236 V CA -0.314 61.969 62.300 -0.028 0.000 1.204 236 V CB -0.550 31.278 31.823 0.009 0.000 1.478 236 V HN 0.308 nan 8.190 nan 0.000 0.622 237 N N 2.568 121.218 118.700 -0.083 0.000 2.415 237 N HA 0.101 4.842 4.740 0.001 0.000 0.250 237 N C 1.434 176.897 175.510 -0.079 0.000 1.127 237 N CA 0.790 53.790 53.050 -0.084 0.000 0.945 237 N CB 1.675 40.090 38.487 -0.121 0.000 1.196 237 N HN 0.771 nan 8.380 nan 0.000 0.499 238 T N -0.884 113.639 114.554 -0.053 0.000 3.113 238 T HA -0.119 4.231 4.350 0.001 0.000 0.263 238 T C 1.754 176.422 174.700 -0.053 0.000 1.143 238 T CA 0.884 62.955 62.100 -0.047 0.000 1.090 238 T CB -0.236 68.614 68.868 -0.030 0.000 0.922 238 T HN 0.397 nan 8.240 nan 0.000 0.521 239 S N 0.187 115.852 115.700 -0.059 0.000 2.474 239 S HA -0.064 4.406 4.470 0.001 0.000 0.235 239 S C 1.873 176.429 174.600 -0.073 0.000 0.997 239 S CA 0.416 58.581 58.200 -0.060 0.000 0.949 239 S CB -1.120 62.044 63.200 -0.059 0.000 0.766 239 S HN 0.666 nan 8.310 nan 0.000 0.517 240 c N 1.320 119.865 118.600 -0.091 0.000 2.696 240 c HA 0.663 5.233 4.570 0.001 0.000 0.264 240 c C 1.600 175.632 174.090 -0.095 0.000 1.288 240 c CA -0.073 56.191 56.329 -0.108 0.000 1.717 240 c CB -1.464 40.956 42.510 -0.151 0.000 1.893 240 c HN 0.954 nan 8.230 nan 0.000 0.577 241 G N 0.407 109.161 108.800 -0.078 0.000 2.334 241 G HA2 0.184 4.144 3.960 0.001 0.000 0.315 241 G HA3 0.184 4.144 3.960 0.001 0.000 0.315 241 G C -0.468 174.396 174.900 -0.059 0.000 1.284 241 G CA -0.226 44.833 45.100 -0.069 0.000 0.985 241 G HN 0.585 nan 8.290 nan 0.000 0.504 242 S N -0.527 115.141 115.700 -0.054 0.000 2.572 242 S HA 0.767 5.237 4.470 0.001 0.000 0.279 242 S C 0.323 174.902 174.600 -0.034 0.000 1.341 242 S CA 1.000 59.176 58.200 -0.040 0.000 1.043 242 S CB 1.472 64.649 63.200 -0.039 0.000 0.887 242 S HN 2.463 nan 8.310 nan 0.000 0.516 243 A N 1.742 124.553 122.820 -0.015 0.000 2.566 243 A HA 0.789 5.109 4.320 0.001 0.000 0.297 243 A C -0.416 177.184 177.584 0.026 0.000 1.059 243 A CA -0.391 51.649 52.037 0.004 0.000 0.691 243 A CB 1.225 20.215 19.000 -0.017 0.000 1.282 243 A HN 2.060 nan 8.150 nan 0.000 0.401 244 S N -0.137 115.598 115.700 0.058 0.000 2.552 244 S HA 0.666 5.137 4.470 0.001 0.000 0.272 244 S C -1.188 173.478 174.600 0.110 0.000 1.150 244 S CA -0.682 57.561 58.200 0.072 0.000 0.849 244 S CB 1.025 64.263 63.200 0.063 0.000 1.113 244 S HN 1.398 nan 8.310 nan 0.000 0.458 245 V N 2.731 122.715 119.914 0.116 0.000 2.465 245 V HA 0.414 4.534 4.120 0.001 0.000 0.279 245 V C 0.807 177.000 176.094 0.164 0.000 1.045 245 V CA -0.200 62.195 62.300 0.159 0.000 0.938 245 V CB 1.339 33.259 31.823 0.161 0.000 0.986 245 V HN 1.080 nan 8.190 nan 0.000 0.467 246 S N 2.262 118.082 115.700 0.200 0.000 2.475 246 S HA 0.158 4.629 4.470 0.001 0.000 0.224 246 S C 0.546 175.247 174.600 0.168 0.000 1.042 246 S CA 0.490 58.790 58.200 0.166 0.000 0.935 246 S CB 0.306 63.604 63.200 0.164 0.000 0.801 246 S HN 0.977 nan 8.310 nan 0.000 0.509 247 S N 0.132 115.985 115.700 0.256 0.000 2.595 247 S HA 0.639 5.110 4.470 0.001 0.000 0.270 247 S C -1.458 173.415 174.600 0.456 0.000 1.145 247 S CA -1.110 57.239 58.200 0.248 0.000 0.825 247 S CB 1.060 64.337 63.200 0.129 0.000 1.107 247 S HN 0.469 nan 8.310 nan 0.000 0.461 248 Y N -0.639 119.842 120.300 0.302 0.000 2.588 248 Y HA 0.931 5.482 4.550 0.001 0.000 0.343 248 Y C -1.068 175.025 175.900 0.322 0.000 1.065 248 Y CA -0.890 57.430 58.100 0.367 0.000 1.038 248 Y CB 1.183 39.816 38.460 0.288 0.000 1.297 248 Y HN 1.318 nan 8.280 nan 0.000 0.467 249 A N 2.784 125.950 122.820 0.577 0.000 2.488 249 A HA 0.590 4.910 4.320 0.001 0.000 0.298 249 A C -1.828 176.051 177.584 0.492 0.000 1.044 249 A CA -1.078 51.180 52.037 0.369 0.000 0.693 249 A CB 1.220 20.377 19.000 0.262 0.000 1.272 249 A HN 0.746 nan 8.150 nan 0.000 0.402 250 N N 1.475 120.400 118.700 0.376 0.000 2.479 250 N HA 0.643 5.384 4.740 0.001 0.000 0.285 250 N C 0.059 175.713 175.510 0.239 0.000 1.075 250 N CA 0.206 53.435 53.050 0.299 0.000 0.967 250 N CB 1.679 40.308 38.487 0.238 0.000 1.137 250 N HN 0.855 nan 8.380 nan 0.000 0.472 251 T N -2.655 112.028 114.554 0.214 0.000 2.887 251 T HA 0.765 5.115 4.350 0.001 0.000 0.292 251 T C -0.097 174.653 174.700 0.083 0.000 1.087 251 T CA -1.028 61.149 62.100 0.128 0.000 1.009 251 T CB 1.276 70.161 68.868 0.027 0.000 1.203 251 T HN 0.454 nan 8.240 nan 0.000 0.518 252 A N 0.377 123.224 122.820 0.045 0.000 2.555 252 A HA 0.491 4.811 4.320 0.001 0.000 0.233 252 A C 1.738 179.367 177.584 0.075 0.000 1.060 252 A CA 0.195 52.270 52.037 0.063 0.000 0.759 252 A CB -0.779 18.270 19.000 0.081 0.000 0.995 252 A HN 1.401 nan 8.150 nan 0.000 0.506 253 G N 1.418 110.271 108.800 0.089 0.000 2.450 253 G HA2 -0.293 3.667 3.960 0.001 0.000 0.220 253 G HA3 -0.293 3.667 3.960 0.001 0.000 0.220 253 G C 1.101 176.119 174.900 0.197 0.000 1.130 253 G CA 1.127 46.292 45.100 0.109 0.000 0.760 253 G HN 0.981 nan 8.290 nan 0.000 0.557 254 N N 0.515 119.341 118.700 0.209 0.000 2.550 254 N HA -0.041 4.700 4.740 0.001 0.000 0.186 254 N C 0.536 176.314 175.510 0.447 0.000 1.110 254 N CA 0.145 53.407 53.050 0.353 0.000 0.912 254 N CB -0.493 38.161 38.487 0.279 0.000 0.968 254 N HN 0.135 nan 8.380 nan 0.000 0.448 255 V N 2.231 122.253 119.914 0.181 0.000 2.479 255 V HA -0.055 4.065 4.120 0.001 0.000 0.281 255 V C 1.135 177.313 176.094 0.139 0.000 1.031 255 V CA -0.270 61.954 62.300 -0.127 0.000 1.038 255 V CB -0.015 31.519 31.823 -0.482 0.000 0.981 255 V HN 0.230 nan 8.190 nan 0.000 0.478 256 Y N 5.446 125.660 120.300 -0.144 0.000 2.269 256 Y HA 0.051 4.601 4.550 0.001 0.000 0.294 256 Y C 0.640 176.682 175.900 0.237 0.000 1.120 256 Y CA 0.623 58.644 58.100 -0.131 0.000 1.159 256 Y CB 0.497 38.842 38.460 -0.190 0.000 1.024 256 Y HN 0.582 nan 8.280 nan 0.000 0.532 257 Y N 0.995 121.279 120.300 -0.026 0.000 2.470 257 Y HA 0.426 4.977 4.550 0.001 0.000 0.341 257 Y C -1.263 174.350 175.900 -0.478 0.000 1.021 257 Y CA -1.637 56.349 58.100 -0.190 0.000 1.025 257 Y CB 0.955 39.263 38.460 -0.254 0.000 1.266 257 Y HN -0.134 nan 8.280 nan 0.000 0.448 258 R N 4.403 123.772 120.500 -1.885 0.000 2.387 258 R HA 0.590 4.930 4.340 0.001 0.000 0.314 258 R C -0.684 174.715 176.300 -1.501 0.000 0.958 258 R CA -0.418 54.865 56.100 -1.362 0.000 0.846 258 R CB 1.188 30.788 30.300 -1.167 0.000 1.147 258 R HN 0.876 nan 8.270 nan 0.000 0.447 259 S N 3.748 118.947 115.700 -0.836 0.000 2.632 259 S HA 0.288 4.758 4.470 0.001 0.000 0.267 259 S C -1.858 172.502 174.600 -0.400 0.000 1.276 259 S CA -1.150 56.790 58.200 -0.433 0.000 0.998 259 S CB 1.379 64.523 63.200 -0.094 0.000 0.953 259 S HN 0.515 nan 8.310 nan 0.000 0.547 260 P HA 0.050 nan 4.420 nan 0.000 0.225 260 P C 0.650 177.777 177.300 -0.288 0.000 1.148 260 P CA 0.813 63.631 63.100 -0.470 0.000 0.779 260 P CB -0.077 31.430 31.700 -0.322 0.000 0.780 261 S N -1.087 114.489 115.700 -0.205 0.000 2.605 261 S HA 0.063 4.534 4.470 0.001 0.000 0.217 261 S C 0.637 175.125 174.600 -0.185 0.000 0.958 261 S CA -0.034 58.071 58.200 -0.159 0.000 0.919 261 S CB -1.067 62.066 63.200 -0.112 0.000 0.780 261 S HN 0.151 nan 8.310 nan 0.000 0.507 262 N N 1.359 119.922 118.700 -0.229 0.000 2.776 262 N HA -0.162 4.578 4.740 0.001 0.000 0.249 262 N C -0.913 174.376 175.510 -0.368 0.000 1.111 262 N CA 0.588 53.488 53.050 -0.251 0.000 0.711 262 N CB -1.718 36.645 38.487 -0.208 0.000 1.065 262 N HN 0.260 nan 8.380 nan 0.000 0.556 263 S N 0.194 115.722 115.700 -0.287 0.000 2.616 263 S HA 0.578 5.049 4.470 0.001 0.000 0.277 263 S C -0.615 173.886 174.600 -0.165 0.000 1.234 263 S CA -0.344 57.692 58.200 -0.272 0.000 1.028 263 S CB 0.847 63.963 63.200 -0.139 0.000 0.988 263 S HN 0.241 nan 8.310 nan 0.000 0.522 264 Y N 1.027 121.200 120.300 -0.211 0.000 2.429 264 Y HA 0.639 5.189 4.550 0.001 0.000 0.342 264 Y C -0.245 175.455 175.900 -0.333 0.000 1.004 264 Y CA -1.576 56.314 58.100 -0.350 0.000 1.075 264 Y CB 1.109 39.313 38.460 -0.427 0.000 1.214 264 Y HN 0.456 nan 8.280 nan 0.000 0.455 265 L N 3.352 124.465 121.223 -0.183 0.000 2.329 265 L HA 0.650 4.991 4.340 0.001 0.000 0.279 265 L C -1.812 174.881 176.870 -0.296 0.000 1.014 265 L CA -0.772 53.977 54.840 -0.151 0.000 0.814 265 L CB 0.923 43.005 42.059 0.039 0.000 1.257 265 L HN 0.470 nan 8.230 nan 0.000 0.424 266 Y N 1.971 122.293 120.300 0.037 0.000 2.528 266 Y HA 0.534 5.084 4.550 0.001 0.000 0.335 266 Y C -0.308 175.598 175.900 0.010 0.000 1.093 266 Y CA -0.564 57.572 58.100 0.060 0.000 1.134 266 Y CB 1.641 40.124 38.460 0.039 0.000 1.253 266 Y HN 0.611 nan 8.280 nan 0.000 0.478 267 D N 0.208 120.683 120.400 0.124 0.000 2.968 267 D HA 0.199 4.839 4.640 0.001 0.000 0.301 267 D C -0.048 176.340 176.300 0.147 0.000 1.226 267 D CA -0.080 53.907 54.000 -0.022 0.000 0.746 267 D CB -0.165 40.119 40.800 -0.860 0.000 1.278 267 D HN 0.419 nan 8.370 nan 0.000 0.544 268 N N 0.500 119.305 118.700 0.176 0.000 2.205 268 N HA -0.135 4.605 4.740 0.001 0.000 0.186 268 N C 0.878 176.434 175.510 0.076 0.000 1.015 268 N CA 0.805 53.939 53.050 0.140 0.000 0.862 268 N CB -0.063 38.466 38.487 0.071 0.000 0.986 268 N HN 0.498 nan 8.380 nan 0.000 0.429 269 N N 0.355 119.087 118.700 0.054 0.000 2.273 269 N HA 0.153 4.893 4.740 0.001 0.000 0.231 269 N C -0.320 175.196 175.510 0.010 0.000 1.134 269 N CA -0.059 53.004 53.050 0.021 0.000 0.856 269 N CB 0.398 38.892 38.487 0.012 0.000 1.068 269 N HN 0.030 nan 8.380 nan 0.000 0.510 270 L N 0.388 121.626 121.223 0.026 0.000 4.232 270 L HA -0.282 4.059 4.340 0.001 0.000 0.415 270 L C 0.905 177.750 176.870 -0.040 0.000 1.168 270 L CA -0.186 54.661 54.840 0.013 0.000 0.966 270 L CB -1.534 40.533 42.059 0.014 0.000 2.052 270 L HN 0.389 nan 8.230 nan 0.000 0.887 271 I N -0.171 120.365 120.570 -0.058 0.000 2.163 271 I HA -0.262 3.908 4.170 0.001 0.000 0.243 271 I C 2.372 178.388 176.117 -0.168 0.000 1.085 271 I CA 2.159 63.405 61.300 -0.090 0.000 1.347 271 I CB -0.941 37.020 38.000 -0.065 0.000 1.044 271 I HN 0.553 nan 8.210 nan 0.000 0.408 272 N N 0.411 118.941 118.700 -0.283 0.000 2.135 272 N HA -0.140 4.600 4.740 0.001 0.000 0.186 272 N C 1.741 177.202 175.510 -0.082 0.000 1.027 272 N CA 1.854 54.692 53.050 -0.353 0.000 0.849 272 N CB 0.189 38.255 38.487 -0.701 0.000 1.002 272 N HN 0.265 nan 8.380 nan 0.000 0.425 273 T N 1.770 116.312 114.554 -0.020 0.000 2.635 273 T HA -0.118 4.232 4.350 0.001 0.000 0.267 273 T C 1.566 176.274 174.700 0.013 0.000 1.040 273 T CA 1.300 63.474 62.100 0.123 0.000 1.156 273 T CB -0.351 68.615 68.868 0.163 0.000 0.863 273 T HN 0.306 nan 8.240 nan 0.000 0.430 274 N N 0.320 119.004 118.700 -0.027 0.000 2.244 274 N HA -0.061 4.680 4.740 0.001 0.000 0.183 274 N C 2.111 177.573 175.510 -0.081 0.000 1.016 274 N CA 0.722 53.742 53.050 -0.050 0.000 0.866 274 N CB -0.845 37.615 38.487 -0.045 0.000 0.980 274 N HN 0.427 nan 8.380 nan 0.000 0.430 275 c N 0.244 118.785 118.600 -0.098 0.000 2.446 275 c HA 0.047 4.617 4.570 0.001 0.000 0.277 275 c C 2.688 176.673 174.090 -0.175 0.000 1.275 275 c CA 0.358 56.614 56.329 -0.123 0.000 1.727 275 c CB -0.913 41.516 42.510 -0.134 0.000 2.010 275 c HN 0.178 nan 8.230 nan 0.000 0.486 276 V N 1.294 121.094 119.914 -0.189 0.000 2.358 276 V HA -0.188 3.932 4.120 0.001 0.000 0.246 276 V C 2.478 178.312 176.094 -0.432 0.000 1.047 276 V CA 2.178 64.258 62.300 -0.366 0.000 1.035 276 V CB -0.679 30.997 31.823 -0.244 0.000 0.658 276 V HN 0.586 nan 8.190 nan 0.000 0.452 277 L N -0.320 120.773 121.223 -0.216 0.000 2.042 277 L HA -0.208 4.132 4.340 0.001 0.000 0.210 277 L C 2.634 179.440 176.870 -0.108 0.000 1.076 277 L CA 2.072 56.833 54.840 -0.132 0.000 0.749 277 L CB -1.111 40.893 42.059 -0.090 0.000 0.893 277 L HN 0.352 nan 8.230 nan 0.000 0.432 278 T N -0.583 113.902 114.554 -0.117 0.000 2.746 278 T HA -0.147 4.204 4.350 0.001 0.000 0.267 278 T C 1.917 176.566 174.700 -0.085 0.000 1.039 278 T CA 1.007 63.057 62.100 -0.084 0.000 1.142 278 T CB -0.068 68.754 68.868 -0.077 0.000 0.866 278 T HN 0.197 nan 8.240 nan 0.000 0.444 279 K N 0.682 120.984 120.400 -0.163 0.000 2.147 279 K HA -0.003 4.318 4.320 0.001 0.000 0.205 279 K C 1.345 177.978 176.600 0.056 0.000 1.049 279 K CA 1.005 57.216 56.287 -0.126 0.000 0.936 279 K CB -0.310 32.029 32.500 -0.269 0.000 0.722 279 K HN 0.393 nan 8.250 nan 0.000 0.446 280 F N 0.440 120.349 119.950 -0.069 0.000 2.693 280 F HA 0.190 4.717 4.527 0.001 0.000 0.303 280 F C 2.159 177.864 175.800 -0.159 0.000 1.097 280 F CA -0.759 57.152 58.000 -0.149 0.000 1.330 280 F CB -0.613 38.365 39.000 -0.036 0.000 1.067 280 F HN -0.107 nan 8.300 nan 0.000 0.565 281 S N 0.381 116.113 115.700 0.054 0.000 2.383 281 S HA -0.123 4.348 4.470 0.001 0.000 0.229 281 S C 1.812 176.404 174.600 -0.014 0.000 1.030 281 S CA 1.279 59.485 58.200 0.009 0.000 1.002 281 S CB -0.153 63.041 63.200 -0.011 0.000 0.829 281 S HN 0.420 nan 8.310 nan 0.000 0.467 282 L N 0.997 122.198 121.223 -0.037 0.000 2.607 282 L HA 0.356 4.696 4.340 0.001 0.000 0.228 282 L C -0.087 176.727 176.870 -0.095 0.000 1.123 282 L CA -0.155 54.655 54.840 -0.050 0.000 0.890 282 L CB -0.093 41.942 42.059 -0.039 0.000 1.103 282 L HN 0.204 nan 8.230 nan 0.000 0.468 283 L N -0.802 120.309 121.223 -0.187 0.000 2.343 283 L HA 0.496 4.836 4.340 0.001 0.000 0.275 283 L C 0.132 176.909 176.870 -0.154 0.000 1.056 283 L CA -0.127 54.504 54.840 -0.348 0.000 0.804 283 L CB 1.677 43.128 42.059 -1.014 0.000 1.203 283 L HN -0.090 nan 8.230 nan 0.000 0.440 284 S N 0.419 116.109 115.700 -0.015 0.000 2.533 284 S HA 0.790 5.261 4.470 0.001 0.000 0.271 284 S C -0.305 174.397 174.600 0.171 0.000 1.143 284 S CA 0.328 58.604 58.200 0.127 0.000 0.891 284 S CB 1.604 64.843 63.200 0.064 0.000 1.105 284 S HN 1.203 nan 8.310 nan 0.000 0.468 285 G N 1.973 110.873 108.800 0.166 0.000 2.568 285 G HA2 -0.202 3.758 3.960 0.001 0.000 0.222 285 G HA3 -0.202 3.758 3.960 0.001 0.000 0.222 285 G C 0.632 175.568 174.900 0.060 0.000 1.321 285 G CA -0.063 45.088 45.100 0.085 0.000 0.893 285 G HN 1.343 nan 8.290 nan 0.000 0.569 286 c N 1.308 119.908 118.600 0.001 0.000 2.791 286 c HA 0.653 5.224 4.570 0.001 0.000 0.270 286 c C 1.446 175.526 174.090 -0.017 0.000 1.257 286 c CA 0.638 56.929 56.329 -0.064 0.000 1.699 286 c CB -1.851 40.600 42.510 -0.097 0.000 1.904 286 c HN 1.236 nan 8.230 nan 0.000 0.603 287 S N 0.700 116.439 115.700 0.065 0.000 2.568 287 S HA 0.682 5.153 4.470 0.001 0.000 0.293 287 S C -3.204 171.499 174.600 0.170 0.000 1.089 287 S CA -1.126 57.126 58.200 0.087 0.000 0.945 287 S CB 1.596 64.816 63.200 0.035 0.000 1.077 287 S HN 0.083 nan 8.310 nan 0.000 0.485 288 P HA 0.316 nan 4.420 nan 0.000 0.271 288 P C -0.778 176.585 177.300 0.105 0.000 1.216 288 P CA -0.158 62.997 63.100 0.091 0.000 0.776 288 P CB 1.108 32.842 31.700 0.055 0.000 0.881 289 S N 2.639 118.363 115.700 0.041 0.000 2.677 289 S HA 0.546 5.017 4.470 0.001 0.000 0.283 289 S C -2.657 171.941 174.600 -0.003 0.000 1.159 289 S CA -1.295 56.907 58.200 0.005 0.000 1.001 289 S CB 0.183 63.359 63.200 -0.039 0.000 1.032 289 S HN 0.180 nan 8.310 nan 0.000 0.487 290 P HA 0.338 nan 4.420 nan 0.000 0.268 290 P C -0.460 176.890 177.300 0.083 0.000 1.208 290 P CA -0.334 62.776 63.100 0.016 0.000 0.777 290 P CB 0.321 32.035 31.700 0.024 0.000 0.875 291 A N 3.518 126.407 122.820 0.115 0.000 2.448 291 A HA 0.388 4.708 4.320 0.001 0.000 0.239 291 A C -1.909 175.821 177.584 0.243 0.000 1.080 291 A CA -0.791 51.343 52.037 0.162 0.000 0.779 291 A CB -1.352 17.712 19.000 0.108 0.000 1.026 291 A HN 0.444 nan 8.150 nan 0.000 0.499 292 P HA 0.109 nan 4.420 nan 0.000 0.271 292 P C -0.512 176.987 177.300 0.332 0.000 1.233 292 P CA -0.363 62.898 63.100 0.270 0.000 0.789 292 P CB 0.270 32.109 31.700 0.233 0.000 0.951 293 D N 0.425 120.961 120.400 0.226 0.000 2.487 293 D HA -0.008 4.633 4.640 0.001 0.000 0.243 293 D C 0.646 177.022 176.300 0.128 0.000 1.154 293 D CA 0.241 54.348 54.000 0.178 0.000 0.876 293 D CB 0.330 41.197 40.800 0.112 0.000 1.161 293 D HN 0.116 nan 8.370 nan 0.000 0.478 294 V N 1.210 121.189 119.914 0.109 0.000 3.276 294 V HA 0.123 4.244 4.120 0.001 0.000 0.319 294 V C 1.538 177.616 176.094 -0.026 0.000 1.427 294 V CA 0.461 62.769 62.300 0.014 0.000 1.102 294 V CB -0.284 31.540 31.823 0.001 0.000 1.020 294 V HN 0.487 nan 8.190 nan 0.000 0.456 295 S N 1.557 117.231 115.700 -0.045 0.000 2.447 295 S HA -0.173 4.297 4.470 0.001 0.000 0.233 295 S C 1.990 176.538 174.600 -0.086 0.000 1.006 295 S CA 1.514 59.653 58.200 -0.101 0.000 0.957 295 S CB -0.652 62.446 63.200 -0.171 0.000 0.773 295 S HN 1.065 nan 8.310 nan 0.000 0.507 296 S N 0.206 115.864 115.700 -0.069 0.000 2.481 296 S HA 0.069 4.539 4.470 0.001 0.000 0.231 296 S C 0.850 175.398 174.600 -0.086 0.000 0.996 296 S CA 0.045 58.204 58.200 -0.068 0.000 0.942 296 S CB -1.274 61.894 63.200 -0.052 0.000 0.768 296 S HN 0.582 nan 8.310 nan 0.000 0.520 297 c N 2.661 121.197 118.600 -0.106 0.000 2.629 297 c HA 0.722 5.293 4.570 0.001 0.000 0.410 297 c C 1.442 175.404 174.090 -0.212 0.000 1.339 297 c CA -0.519 55.716 56.329 -0.157 0.000 1.810 297 c CB -0.394 42.015 42.510 -0.169 0.000 2.549 297 c HN 0.665 nan 8.230 nan 0.000 0.589 298 G N 1.540 110.200 108.800 -0.233 0.000 2.990 298 G HA2 0.825 4.786 3.960 0.001 0.000 0.208 298 G HA3 0.825 4.786 3.960 0.001 0.000 0.208 298 G C -1.037 173.580 174.900 -0.472 0.000 1.334 298 G CA -0.332 44.641 45.100 -0.212 0.000 1.024 298 G HN 0.532 nan 8.290 nan 0.000 0.574 299 F N 0.000 119.950 119.950 -0.001 0.000 2.286 299 F HA 0.000 4.527 4.527 0.001 0.000 0.279 299 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 299 F CB 0.000 39.004 39.000 0.007 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574