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 3iwz_1_A DATA FIRST_RESID 22 DATA SEQUENCE LDAGTIERFL AHSHRRRYPT RTDVFRPGDP AGTLYYVISG SVSIIAEEDD DATA SEQUENCE DRELVLGYFG SGEFVGEMGL FIESDTREVI LRTRTQCELA EISYERLQQL DATA SEQUENCE FQTSLSPDAP RILYAIGVQL SKRLLDTTRK ASRLAFLDVT DRIVRTLHDL DATA SEQUENCE SKEPEAMSHP QGTQLRVSRQ ELARLVGCSR EMAGRVLKKL QADGLLHARG DATA SEQUENCE KTVVLYG 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.941 176.870 0.118 0.000 1.165 22 L CA 0.000 54.927 54.840 0.145 0.000 0.813 22 L CB 0.000 42.171 42.059 0.186 0.000 0.961 23 D N 2.931 123.387 120.400 0.093 0.000 2.371 23 D HA 0.480 5.186 4.640 0.111 0.000 0.242 23 D C 1.223 177.574 176.300 0.085 0.000 1.218 23 D CA 0.228 54.275 54.000 0.079 0.000 0.945 23 D CB 1.121 41.958 40.800 0.061 0.000 1.137 23 D HN 0.567 nan 8.370 nan 0.000 0.464 24 A N 0.862 123.727 122.820 0.076 0.000 1.972 24 A HA 0.007 4.393 4.320 0.111 0.000 0.219 24 A C 2.081 179.710 177.584 0.075 0.000 1.169 24 A CA 1.768 53.851 52.037 0.077 0.000 0.635 24 A CB -1.457 17.582 19.000 0.065 0.000 0.810 24 A HN 0.692 nan 8.150 nan 0.000 0.446 25 G N -1.090 107.751 108.800 0.068 0.000 2.404 25 G HA2 -0.111 3.915 3.960 0.111 0.000 0.214 25 G HA3 -0.111 3.915 3.960 0.111 0.000 0.214 25 G C 1.583 176.535 174.900 0.087 0.000 1.189 25 G CA 1.545 46.687 45.100 0.068 0.000 0.789 25 G HN 0.403 nan 8.290 nan 0.000 0.533 26 T N 1.612 116.220 114.554 0.089 0.000 2.665 26 T HA -0.140 4.277 4.350 0.111 0.000 0.268 26 T C 2.372 177.158 174.700 0.143 0.000 1.035 26 T CA 1.303 63.469 62.100 0.110 0.000 1.151 26 T CB -0.227 68.696 68.868 0.092 0.000 0.862 26 T HN 0.241 nan 8.240 nan 0.000 0.438 27 I N 0.860 121.499 120.570 0.115 0.000 2.127 27 I HA -0.170 4.067 4.170 0.111 0.000 0.241 27 I C 2.790 178.978 176.117 0.117 0.000 1.075 27 I CA 1.240 62.597 61.300 0.094 0.000 1.334 27 I CB -0.360 37.686 38.000 0.077 0.000 1.040 27 I HN 0.138 nan 8.210 nan 0.000 0.405 28 E N 0.789 121.048 120.200 0.098 0.000 2.110 28 E HA -0.186 4.231 4.350 0.111 0.000 0.193 28 E C 2.278 178.933 176.600 0.091 0.000 0.988 28 E CA 1.110 57.558 56.400 0.080 0.000 0.804 28 E CB -0.310 29.428 29.700 0.063 0.000 0.745 28 E HN 0.465 nan 8.360 nan 0.000 0.458 29 R N -0.303 120.273 120.500 0.127 0.000 2.081 29 R HA -0.118 4.289 4.340 0.111 0.000 0.235 29 R C 2.339 178.782 176.300 0.239 0.000 1.131 29 R CA 1.255 57.450 56.100 0.158 0.000 0.960 29 R CB -0.467 29.932 30.300 0.164 0.000 0.856 29 R HN 0.171 nan 8.270 nan 0.000 0.436 30 F N 1.464 121.477 119.950 0.106 0.000 2.186 30 F HA -0.083 4.489 4.527 0.076 0.000 0.299 30 F C 1.764 177.626 175.800 0.102 0.000 1.090 30 F CA 1.251 59.323 58.000 0.119 0.000 1.307 30 F CB -0.131 38.914 39.000 0.074 0.000 1.019 30 F HN -0.112 nan 8.300 nan 0.000 0.489 31 L N -0.017 121.150 121.223 -0.094 0.000 2.376 31 L HA -0.053 4.353 4.340 0.111 0.000 0.219 31 L C 2.685 179.471 176.870 -0.141 0.000 1.133 31 L CA 0.708 55.432 54.840 -0.194 0.000 0.816 31 L CB -1.131 40.905 42.059 -0.039 0.000 0.933 31 L HN 0.260 nan 8.230 nan 0.000 0.449 32 A N -0.190 122.572 122.820 -0.098 0.000 1.972 32 A HA -0.212 4.174 4.320 0.111 0.000 0.219 32 A C 1.676 179.089 177.584 -0.285 0.000 1.169 32 A CA 1.509 53.438 52.037 -0.181 0.000 0.635 32 A CB -0.653 18.208 19.000 -0.231 0.000 0.810 32 A HN 0.493 nan 8.150 nan 0.000 0.446 33 H N -0.383 118.591 119.070 -0.159 0.000 2.551 33 H HA 0.229 4.821 4.556 0.061 0.000 0.271 33 H C 1.024 176.236 175.328 -0.194 0.000 0.984 33 H CA 0.361 56.316 56.048 -0.155 0.000 1.164 33 H CB 0.136 29.808 29.762 -0.150 0.000 1.437 33 H HN 0.513 nan 8.280 nan 0.000 0.550 34 S N -0.268 115.345 115.700 -0.145 0.000 2.672 34 S HA 0.116 4.652 4.470 0.111 0.000 0.276 34 S C -0.267 174.350 174.600 0.028 0.000 1.207 34 S CA -0.893 57.228 58.200 -0.130 0.000 1.002 34 S CB 1.406 64.464 63.200 -0.236 0.000 0.998 34 S HN 0.529 nan 8.310 nan 0.000 0.542 35 H N 1.321 120.363 119.070 -0.047 0.000 2.581 35 H HA 0.359 4.979 4.556 0.107 0.000 0.308 35 H C -0.299 175.057 175.328 0.047 0.000 1.040 35 H CA -0.845 55.199 56.048 -0.007 0.000 1.231 35 H CB 0.447 30.206 29.762 -0.005 0.000 1.396 35 H HN 0.576 nan 8.280 nan 0.000 0.467 36 R N 4.403 124.871 120.500 -0.055 0.000 2.340 36 R HA 0.326 4.732 4.340 0.111 0.000 0.300 36 R C -0.175 175.985 176.300 -0.233 0.000 1.069 36 R CA -0.443 55.614 56.100 -0.072 0.000 0.984 36 R CB 0.877 31.178 30.300 0.002 0.000 1.003 36 R HN 0.555 nan 8.270 nan 0.000 0.459 37 R N 2.572 123.003 120.500 -0.115 0.000 2.673 37 R HA 0.384 4.790 4.340 0.111 0.000 0.281 37 R C -0.504 175.713 176.300 -0.139 0.000 0.991 37 R CA -1.036 54.932 56.100 -0.220 0.000 0.896 37 R CB 2.387 32.498 30.300 -0.315 0.000 1.201 37 R HN 0.443 nan 8.270 nan 0.000 0.457 38 R N 2.217 122.573 120.500 -0.240 0.000 2.368 38 R HA 0.392 4.798 4.340 0.111 0.000 0.302 38 R C -0.743 175.381 176.300 -0.293 0.000 1.002 38 R CA -0.365 55.661 56.100 -0.123 0.000 0.929 38 R CB 0.995 31.247 30.300 -0.080 0.000 1.073 38 R HN 0.529 nan 8.270 nan 0.000 0.464 39 Y N 1.850 122.130 120.300 -0.034 0.000 2.425 39 Y HA 0.347 4.962 4.550 0.108 0.000 0.344 39 Y C -1.970 173.907 175.900 -0.038 0.000 0.969 39 Y CA -2.540 55.537 58.100 -0.039 0.000 1.052 39 Y CB 2.040 40.466 38.460 -0.058 0.000 1.215 39 Y HN 0.433 nan 8.280 nan 0.000 0.451 40 P HA 0.100 nan 4.420 nan 0.000 0.276 40 P C 0.012 177.341 177.300 0.048 0.000 1.261 40 P CA -0.456 62.674 63.100 0.050 0.000 0.800 40 P CB 0.723 32.439 31.700 0.027 0.000 1.066 41 T N 0.595 115.158 114.554 0.015 0.000 2.766 41 T HA 0.130 4.546 4.350 0.111 0.000 0.295 41 T C 0.504 175.200 174.700 -0.007 0.000 1.024 41 T CA 0.183 62.280 62.100 -0.005 0.000 1.018 41 T CB -0.346 68.512 68.868 -0.017 0.000 1.002 41 T HN 0.324 nan 8.240 nan 0.000 0.532 42 R N 0.557 121.044 120.500 -0.022 0.000 3.627 42 R HA -0.118 4.288 4.340 0.111 0.000 0.281 42 R C -0.260 176.030 176.300 -0.016 0.000 1.140 42 R CA 1.011 57.098 56.100 -0.021 0.000 0.761 42 R CB -2.505 27.787 30.300 -0.014 0.000 1.181 42 R HN 0.670 nan 8.270 nan 0.000 0.472 43 T N 0.323 114.864 114.554 -0.021 0.000 2.771 43 T HA 0.264 4.681 4.350 0.111 0.000 0.281 43 T C -0.432 174.230 174.700 -0.062 0.000 0.982 43 T CA -0.763 61.332 62.100 -0.009 0.000 0.978 43 T CB 1.390 70.290 68.868 0.053 0.000 0.930 43 T HN -0.036 nan 8.240 nan 0.000 0.447 44 D N 2.960 123.330 120.400 -0.051 0.000 2.344 44 D HA 0.150 4.857 4.640 0.111 0.000 0.253 44 D C 1.341 177.574 176.300 -0.111 0.000 1.255 44 D CA -0.268 53.674 54.000 -0.097 0.000 0.894 44 D CB 1.263 42.038 40.800 -0.042 0.000 1.067 44 D HN 0.193 nan 8.370 nan 0.000 0.492 45 V N 2.909 122.653 119.914 -0.282 0.000 2.515 45 V HA -0.058 4.129 4.120 0.111 0.000 0.250 45 V C 0.523 176.584 176.094 -0.056 0.000 1.058 45 V CA 1.202 63.324 62.300 -0.298 0.000 1.064 45 V CB -0.963 30.427 31.823 -0.722 0.000 0.675 45 V HN 0.534 nan 8.190 nan 0.000 0.461 46 F N -1.865 118.047 119.950 -0.065 0.000 2.725 46 F HA 0.766 5.358 4.527 0.108 0.000 0.309 46 F C -0.986 174.815 175.800 0.002 0.000 1.132 46 F CA -2.120 55.879 58.000 -0.002 0.000 0.957 46 F CB 0.820 39.841 39.000 0.035 0.000 1.286 46 F HN -0.239 nan 8.300 nan 0.000 0.440 47 R N 0.538 121.257 120.500 0.364 0.000 2.912 47 R HA 0.642 5.048 4.340 0.111 0.000 0.262 47 R C -3.033 173.393 176.300 0.211 0.000 1.057 47 R CA -2.309 53.935 56.100 0.239 0.000 0.981 47 R CB 1.688 32.061 30.300 0.121 0.000 1.201 47 R HN 0.315 nan 8.270 nan 0.000 0.484 48 P HA -0.049 nan 4.420 nan 0.000 0.262 48 P C 0.489 177.829 177.300 0.067 0.000 1.182 48 P CA 1.400 64.557 63.100 0.096 0.000 0.761 48 P CB 0.442 32.186 31.700 0.073 0.000 0.795 49 G N 1.986 110.811 108.800 0.042 0.000 2.232 49 G HA2 -0.181 3.845 3.960 0.111 0.000 0.226 49 G HA3 -0.181 3.845 3.960 0.111 0.000 0.226 49 G C 0.036 174.951 174.900 0.024 0.000 0.996 49 G CA -0.335 44.783 45.100 0.030 0.000 0.626 49 G HN 0.492 nan 8.290 nan 0.000 0.509 50 D N 2.332 122.751 120.400 0.031 0.000 2.382 50 D HA 0.447 5.153 4.640 0.111 0.000 0.240 50 D C -2.135 174.154 176.300 -0.019 0.000 1.146 50 D CA -0.984 53.031 54.000 0.025 0.000 0.897 50 D CB 0.615 41.457 40.800 0.070 0.000 1.197 50 D HN 0.106 nan 8.370 nan 0.000 0.432 51 P HA 0.110 nan 4.420 nan 0.000 0.264 51 P C -1.060 176.198 177.300 -0.069 0.000 1.193 51 P CA 0.079 63.164 63.100 -0.025 0.000 0.763 51 P CB 0.492 32.185 31.700 -0.012 0.000 0.810 52 A N 3.437 126.223 122.820 -0.056 0.000 2.540 52 A HA 0.559 4.946 4.320 0.111 0.000 0.340 52 A C 1.063 178.633 177.584 -0.023 0.000 1.424 52 A CA 0.043 52.045 52.037 -0.058 0.000 0.940 52 A CB -0.495 18.517 19.000 0.020 0.000 1.149 52 A HN 0.629 nan 8.150 nan 0.000 0.505 53 G N 0.805 109.442 108.800 -0.273 0.000 3.581 53 G HA2 0.382 4.409 3.960 0.111 0.000 0.248 53 G HA3 0.382 4.409 3.960 0.111 0.000 0.248 53 G C 0.321 174.651 174.900 -0.950 0.000 1.037 53 G CA 0.665 45.490 45.100 -0.458 0.000 0.902 53 G HN 0.958 nan 8.290 nan 0.000 0.512 54 T N -1.506 112.480 114.554 -0.947 0.000 2.906 54 T HA 0.706 5.123 4.350 0.111 0.000 0.295 54 T C -1.287 173.006 174.700 -0.680 0.000 1.061 54 T CA -0.805 60.802 62.100 -0.822 0.000 1.000 54 T CB 2.726 71.262 68.868 -0.554 0.000 1.103 54 T HN 0.218 nan 8.240 nan 0.000 0.486 55 L N 1.811 122.793 121.223 -0.401 0.000 2.317 55 L HA 0.723 5.129 4.340 0.111 0.000 0.281 55 L C -1.767 175.062 176.870 -0.068 0.000 1.024 55 L CA -0.813 54.032 54.840 0.009 0.000 0.810 55 L CB 0.913 43.133 42.059 0.268 0.000 1.240 55 L HN 0.780 nan 8.230 nan 0.000 0.427 56 Y N 3.896 124.386 120.300 0.315 0.000 2.468 56 Y HA 0.493 5.111 4.550 0.112 0.000 0.342 56 Y C -1.151 174.944 175.900 0.326 0.000 1.021 56 Y CA -0.240 58.025 58.100 0.276 0.000 1.079 56 Y CB 1.738 40.299 38.460 0.168 0.000 1.226 56 Y HN 0.552 nan 8.280 nan 0.000 0.460 57 Y N 1.677 122.142 120.300 0.275 0.000 2.338 57 Y HA 0.604 5.234 4.550 0.134 0.000 0.333 57 Y C -1.217 174.702 175.900 0.032 0.000 0.968 57 Y CA -1.353 56.758 58.100 0.018 0.000 1.123 57 Y CB 1.174 39.666 38.460 0.055 0.000 1.165 57 Y HN 0.396 nan 8.280 nan 0.000 0.452 58 V N 8.883 128.518 119.914 -0.464 0.000 2.405 58 V HA 0.044 4.231 4.120 0.111 0.000 0.264 58 V C 1.097 176.956 176.094 -0.391 0.000 1.048 58 V CA 0.542 62.655 62.300 -0.311 0.000 0.966 58 V CB 0.118 31.803 31.823 -0.230 0.000 1.015 58 V HN 0.932 nan 8.190 nan 0.000 0.477 59 I N 3.182 123.689 120.570 -0.104 0.000 2.339 59 I HA 0.016 4.252 4.170 0.111 0.000 0.245 59 I C 1.064 177.170 176.117 -0.018 0.000 1.096 59 I CA 0.934 62.236 61.300 0.004 0.000 1.408 59 I CB 0.264 38.338 38.000 0.124 0.000 1.092 59 I HN 0.763 nan 8.210 nan 0.000 0.423 60 S N -0.481 115.211 115.700 -0.014 0.000 2.579 60 S HA 0.763 5.300 4.470 0.111 0.000 0.272 60 S C -0.275 174.312 174.600 -0.022 0.000 1.141 60 S CA -0.131 58.061 58.200 -0.013 0.000 0.843 60 S CB 1.981 65.187 63.200 0.009 0.000 1.122 60 S HN 0.632 nan 8.310 nan 0.000 0.468 61 G N 0.591 109.374 108.800 -0.028 0.000 2.685 61 G HA2 0.275 4.301 3.960 0.111 0.000 0.387 61 G HA3 0.275 4.301 3.960 0.111 0.000 0.387 61 G C -0.374 174.497 174.900 -0.048 0.000 1.324 61 G CA -0.229 44.850 45.100 -0.036 0.000 0.878 61 G HN 1.947 nan 8.290 nan 0.000 0.527 62 S N -1.436 114.230 115.700 -0.058 0.000 2.548 62 S HA 0.898 5.434 4.470 0.111 0.000 0.286 62 S C -0.137 174.436 174.600 -0.045 0.000 1.098 62 S CA 0.577 58.745 58.200 -0.054 0.000 0.930 62 S CB 1.557 64.697 63.200 -0.100 0.000 1.070 62 S HN 2.262 nan 8.310 nan 0.000 0.480 63 V N 1.255 121.181 119.914 0.019 0.000 3.130 63 V HA 1.006 5.193 4.120 0.111 0.000 0.310 63 V C -0.502 175.701 176.094 0.182 0.000 1.158 63 V CA -0.605 61.712 62.300 0.030 0.000 1.029 63 V CB 1.463 33.257 31.823 -0.047 0.000 1.057 63 V HN 1.106 nan 8.190 nan 0.000 0.436 64 S N 2.185 117.975 115.700 0.149 0.000 2.568 64 S HA 0.844 5.381 4.470 0.111 0.000 0.293 64 S C -0.977 173.705 174.600 0.137 0.000 1.089 64 S CA -0.809 57.527 58.200 0.227 0.000 0.945 64 S CB 1.877 65.226 63.200 0.248 0.000 1.077 64 S HN 0.848 nan 8.310 nan 0.000 0.485 65 I N 2.390 123.075 120.570 0.192 0.000 2.362 65 I HA 0.481 4.717 4.170 0.111 0.000 0.289 65 I C -0.639 175.516 176.117 0.063 0.000 0.994 65 I CA -0.892 60.479 61.300 0.118 0.000 1.158 65 I CB 1.031 39.146 38.000 0.192 0.000 1.315 65 I HN 0.730 nan 8.210 nan 0.000 0.451 66 I N 4.850 125.439 120.570 0.031 0.000 2.498 66 I HA 0.565 4.801 4.170 0.111 0.000 0.290 66 I C 0.204 176.340 176.117 0.030 0.000 1.032 66 I CA -0.843 60.468 61.300 0.019 0.000 1.073 66 I CB 2.221 40.225 38.000 0.008 0.000 1.251 66 I HN 0.579 nan 8.210 nan 0.000 0.426 67 A N 5.191 128.024 122.820 0.021 0.000 2.301 67 A HA 0.486 4.873 4.320 0.111 0.000 0.298 67 A C -0.330 177.265 177.584 0.019 0.000 1.185 67 A CA -0.307 51.745 52.037 0.025 0.000 0.830 67 A CB 0.769 19.778 19.000 0.015 0.000 1.112 67 A HN 0.803 nan 8.150 nan 0.000 0.508 68 E N 1.440 121.655 120.200 0.025 0.000 2.202 68 E HA 0.435 4.852 4.350 0.111 0.000 0.272 68 E C -0.777 175.832 176.600 0.016 0.000 0.951 68 E CA -0.558 55.854 56.400 0.021 0.000 0.813 68 E CB 0.958 30.676 29.700 0.030 0.000 1.151 68 E HN 0.649 nan 8.360 nan 0.000 0.398 69 E N 1.464 121.670 120.200 0.011 0.000 2.299 69 E HA 0.131 4.547 4.350 0.111 0.000 0.260 69 E C -0.127 176.479 176.600 0.009 0.000 0.944 69 E CA -0.475 55.930 56.400 0.007 0.000 0.815 69 E CB 1.307 31.008 29.700 0.002 0.000 1.252 69 E HN 0.543 nan 8.360 nan 0.000 0.418 70 D N 0.398 120.802 120.400 0.007 0.000 2.311 70 D HA -0.177 4.529 4.640 0.111 0.000 0.212 70 D C 0.331 176.635 176.300 0.007 0.000 0.972 70 D CA 1.146 55.150 54.000 0.007 0.000 0.887 70 D CB 0.001 40.805 40.800 0.006 0.000 0.915 70 D HN 0.408 nan 8.370 nan 0.000 0.497 71 D N -0.854 119.549 120.400 0.005 0.000 2.463 71 D HA 0.114 4.820 4.640 0.111 0.000 0.224 71 D C -0.392 175.911 176.300 0.005 0.000 1.174 71 D CA -0.409 53.594 54.000 0.004 0.000 0.829 71 D CB 0.091 40.892 40.800 0.002 0.000 0.993 71 D HN -0.183 nan 8.370 nan 0.000 0.497 72 D N -0.427 119.978 120.400 0.007 0.000 2.945 72 D HA -0.194 4.512 4.640 0.111 0.000 0.225 72 D C -0.305 175.999 176.300 0.006 0.000 1.158 72 D CA 0.535 54.540 54.000 0.008 0.000 0.805 72 D CB -0.563 40.241 40.800 0.008 0.000 1.098 72 D HN 0.342 nan 8.370 nan 0.000 0.426 73 R N 0.690 121.192 120.500 0.004 0.000 2.349 73 R HA 0.417 4.824 4.340 0.111 0.000 0.299 73 R C -0.048 176.253 176.300 0.001 0.000 1.027 73 R CA -0.264 55.837 56.100 0.001 0.000 0.958 73 R CB 0.876 31.175 30.300 -0.002 0.000 1.047 73 R HN 0.176 nan 8.270 nan 0.000 0.468 74 E N 2.799 122.999 120.200 -0.000 0.000 2.191 74 E HA 0.266 4.682 4.350 0.111 0.000 0.274 74 E C -1.199 175.396 176.600 -0.008 0.000 0.948 74 E CA -0.971 55.429 56.400 -0.001 0.000 0.802 74 E CB 1.986 31.687 29.700 0.002 0.000 1.137 74 E HN 0.083 nan 8.360 nan 0.000 0.397 75 L N 3.082 124.299 121.223 -0.010 0.000 2.353 75 L HA 0.256 4.662 4.340 0.111 0.000 0.270 75 L C -1.256 175.597 176.870 -0.029 0.000 1.003 75 L CA -0.779 54.049 54.840 -0.021 0.000 0.862 75 L CB 1.444 43.491 42.059 -0.020 0.000 1.221 75 L HN 0.316 nan 8.230 nan 0.000 0.430 76 V N 6.745 126.630 119.914 -0.048 0.000 2.479 76 V HA 0.050 4.236 4.120 0.111 0.000 0.281 76 V C 1.380 177.404 176.094 -0.117 0.000 1.031 76 V CA 0.110 62.360 62.300 -0.083 0.000 1.038 76 V CB 0.884 32.636 31.823 -0.119 0.000 0.981 76 V HN 0.785 nan 8.190 nan 0.000 0.478 77 L N 4.145 125.317 121.223 -0.085 0.000 2.354 77 L HA 0.489 4.895 4.340 0.111 0.000 0.212 77 L C 1.086 177.877 176.870 -0.131 0.000 1.091 77 L CA 0.873 55.676 54.840 -0.061 0.000 0.828 77 L CB -0.152 41.924 42.059 0.029 0.000 0.973 77 L HN 0.841 nan 8.230 nan 0.000 0.461 78 G N -1.939 106.712 108.800 -0.249 0.000 2.328 78 G HA2 0.363 4.389 3.960 0.111 0.000 0.295 78 G HA3 0.363 4.389 3.960 0.111 0.000 0.295 78 G C -2.204 172.237 174.900 -0.766 0.000 1.413 78 G CA -0.651 44.117 45.100 -0.555 0.000 0.817 78 G HN -0.256 nan 8.290 nan 0.000 0.546 79 Y N -0.712 119.150 120.300 -0.730 0.000 2.429 79 Y HA 0.820 5.435 4.550 0.109 0.000 0.342 79 Y C -0.369 174.916 175.900 -1.024 0.000 1.004 79 Y CA -1.537 56.204 58.100 -0.599 0.000 1.075 79 Y CB 2.009 40.281 38.460 -0.313 0.000 1.214 79 Y HN 0.430 nan 8.280 nan 0.000 0.455 80 F N 0.518 120.537 119.950 0.115 0.000 2.561 80 F HA 0.727 5.320 4.527 0.111 0.000 0.313 80 F C 0.504 176.291 175.800 -0.023 0.000 1.126 80 F CA -0.986 57.030 58.000 0.026 0.000 0.918 80 F CB 1.956 40.956 39.000 0.000 0.000 1.199 80 F HN 0.584 nan 8.300 nan 0.000 0.444 81 G N 0.236 109.094 108.800 0.097 0.000 2.990 81 G HA2 0.473 4.499 3.960 0.111 0.000 0.208 81 G HA3 0.473 4.499 3.960 0.111 0.000 0.208 81 G C -0.805 174.061 174.900 -0.057 0.000 1.334 81 G CA -0.907 44.196 45.100 0.005 0.000 1.024 81 G HN 0.516 nan 8.290 nan 0.000 0.574 82 S N -0.568 115.081 115.700 -0.085 0.000 2.558 82 S HA 0.372 4.908 4.470 0.111 0.000 0.293 82 S C 1.369 175.844 174.600 -0.209 0.000 1.292 82 S CA 1.115 59.221 58.200 -0.157 0.000 1.063 82 S CB 0.653 63.808 63.200 -0.076 0.000 0.831 82 S HN 2.050 nan 8.310 nan 0.000 0.499 83 G N 1.864 110.369 108.800 -0.491 0.000 2.217 83 G HA2 -0.194 3.832 3.960 0.111 0.000 0.246 83 G HA3 -0.194 3.832 3.960 0.111 0.000 0.246 83 G C -0.188 174.441 174.900 -0.453 0.000 0.990 83 G CA -0.263 44.579 45.100 -0.430 0.000 0.627 83 G HN 0.616 nan 8.290 nan 0.000 0.522 84 E N -0.031 119.930 120.200 -0.400 0.000 2.301 84 E HA 0.564 4.980 4.350 0.111 0.000 0.275 84 E C -0.448 175.991 176.600 -0.269 0.000 1.030 84 E CA -0.408 55.887 56.400 -0.175 0.000 0.852 84 E CB 0.707 30.420 29.700 0.021 0.000 1.060 84 E HN 0.201 nan 8.360 nan 0.000 0.401 85 F N 1.387 121.362 119.950 0.042 0.000 2.408 85 F HA 0.263 4.849 4.527 0.097 0.000 0.344 85 F C 0.542 176.370 175.800 0.047 0.000 1.112 85 F CA -0.678 57.402 58.000 0.133 0.000 1.096 85 F CB 1.214 40.314 39.000 0.168 0.000 1.129 85 F HN 0.100 nan 8.300 nan 0.000 0.486 86 V N -0.443 119.645 119.914 0.290 0.000 3.102 86 V HA 0.910 5.096 4.120 0.111 0.000 0.312 86 V C 0.326 176.667 176.094 0.412 0.000 1.135 86 V CA -0.849 61.566 62.300 0.191 0.000 1.022 86 V CB 1.121 32.957 31.823 0.021 0.000 1.056 86 V HN 1.116 nan 8.190 nan 0.000 0.436 87 G N 1.295 110.358 108.800 0.438 0.000 2.198 87 G HA2 -0.243 3.784 3.960 0.111 0.000 0.260 87 G HA3 -0.243 3.784 3.960 0.111 0.000 0.260 87 G C 0.601 175.734 174.900 0.389 0.000 1.025 87 G CA 0.795 46.191 45.100 0.494 0.000 0.769 87 G HN 1.475 nan 8.290 nan 0.000 0.507 88 E N -0.191 120.212 120.200 0.337 0.000 2.318 88 E HA 0.018 4.434 4.350 0.111 0.000 0.193 88 E C 2.206 178.970 176.600 0.274 0.000 0.998 88 E CA 0.722 57.321 56.400 0.331 0.000 0.859 88 E CB -0.530 29.359 29.700 0.316 0.000 0.812 88 E HN 0.621 nan 8.360 nan 0.000 0.492 89 M N 1.412 121.143 119.600 0.219 0.000 2.103 89 M HA -0.154 4.392 4.480 0.111 0.000 0.255 89 M C 2.105 178.436 176.300 0.052 0.000 1.074 89 M CA 2.709 58.107 55.300 0.163 0.000 1.090 89 M CB -0.647 32.010 32.600 0.095 0.000 1.325 89 M HN 0.231 nan 8.290 nan 0.000 0.403 90 G N 0.165 108.953 108.800 -0.020 0.000 2.501 90 G HA2 -0.224 3.802 3.960 0.111 0.000 0.220 90 G HA3 -0.224 3.802 3.960 0.111 0.000 0.220 90 G C 1.195 175.488 174.900 -1.011 0.000 1.114 90 G CA 0.824 45.745 45.100 -0.297 0.000 0.757 90 G HN 0.497 nan 8.290 nan 0.000 0.559 91 L N -1.395 119.178 121.223 -1.082 0.000 2.478 91 L HA 0.397 4.803 4.340 0.111 0.000 0.223 91 L C 1.538 177.892 176.870 -0.860 0.000 1.140 91 L CA 1.087 55.248 54.840 -1.131 0.000 0.842 91 L CB -0.127 41.410 42.059 -0.871 0.000 0.953 91 L HN 0.189 nan 8.230 nan 0.000 0.452 92 F N -1.553 118.223 119.950 -0.289 0.000 2.699 92 F HA 0.339 4.932 4.527 0.110 0.000 0.295 92 F C 0.525 176.245 175.800 -0.133 0.000 1.052 92 F CA -0.509 57.393 58.000 -0.164 0.000 1.239 92 F CB 0.391 39.323 39.000 -0.114 0.000 1.018 92 F HN -0.304 nan 8.300 nan 0.000 0.627 93 I N 1.530 122.122 120.570 0.037 0.000 2.382 93 I HA 0.121 4.357 4.170 0.111 0.000 0.285 93 I C 0.227 176.320 176.117 -0.041 0.000 1.007 93 I CA -1.106 60.198 61.300 0.005 0.000 1.142 93 I CB 0.777 38.790 38.000 0.021 0.000 1.289 93 I HN 0.119 nan 8.210 nan 0.000 0.453 94 E N 4.606 124.783 120.200 -0.038 0.000 2.614 94 E HA 0.055 4.471 4.350 0.111 0.000 0.245 94 E C -0.580 176.011 176.600 -0.016 0.000 1.039 94 E CA 0.627 57.006 56.400 -0.035 0.000 0.948 94 E CB 0.479 30.165 29.700 -0.023 0.000 0.937 94 E HN 0.584 nan 8.360 nan 0.000 0.498 95 S N 3.570 119.267 115.700 -0.006 0.000 2.542 95 S HA 0.123 4.659 4.470 0.111 0.000 0.276 95 S C -0.537 174.078 174.600 0.025 0.000 1.148 95 S CA -0.809 57.396 58.200 0.009 0.000 0.886 95 S CB 1.412 64.617 63.200 0.009 0.000 1.109 95 S HN 0.540 nan 8.310 nan 0.000 0.458 96 D N 1.844 122.254 120.400 0.017 0.000 2.350 96 D HA 0.157 4.863 4.640 0.111 0.000 0.213 96 D C 0.696 177.000 176.300 0.007 0.000 1.031 96 D CA 0.859 54.869 54.000 0.016 0.000 0.861 96 D CB 0.619 41.425 40.800 0.010 0.000 0.926 96 D HN 0.711 nan 8.370 nan 0.000 0.520 97 T N -2.103 112.452 114.554 0.002 0.000 2.906 97 T HA 0.513 4.929 4.350 0.111 0.000 0.295 97 T C 0.044 174.725 174.700 -0.032 0.000 1.061 97 T CA -1.085 61.007 62.100 -0.013 0.000 1.000 97 T CB 2.623 71.491 68.868 0.000 0.000 1.103 97 T HN -0.296 nan 8.240 nan 0.000 0.486 98 R N 1.543 121.999 120.500 -0.075 0.000 2.582 98 R HA 0.338 4.744 4.340 0.111 0.000 0.271 98 R C 0.591 176.890 176.300 -0.001 0.000 1.078 98 R CA -0.460 55.571 56.100 -0.116 0.000 1.127 98 R CB 0.392 30.531 30.300 -0.268 0.000 1.038 98 R HN 0.772 nan 8.270 nan 0.000 0.500 99 E N 0.482 120.705 120.200 0.038 0.000 2.526 99 E HA 0.098 4.514 4.350 0.111 0.000 0.208 99 E C 0.437 177.095 176.600 0.097 0.000 0.997 99 E CA 0.130 56.565 56.400 0.059 0.000 0.961 99 E CB 0.685 30.412 29.700 0.045 0.000 1.030 99 E HN 0.442 nan 8.360 nan 0.000 0.483 100 V N -2.465 117.552 119.914 0.171 0.000 3.182 100 V HA 0.560 4.746 4.120 0.111 0.000 0.308 100 V C -0.340 175.920 176.094 0.277 0.000 1.240 100 V CA -1.190 61.223 62.300 0.189 0.000 1.063 100 V CB 2.059 33.984 31.823 0.169 0.000 1.076 100 V HN -0.125 nan 8.190 nan 0.000 0.446 101 I N 1.929 122.578 120.570 0.133 0.000 2.353 101 I HA 0.480 4.716 4.170 0.111 0.000 0.293 101 I C -0.830 175.188 176.117 -0.165 0.000 0.992 101 I CA -0.550 60.767 61.300 0.027 0.000 1.268 101 I CB 1.625 39.625 38.000 -0.000 0.000 1.387 101 I HN 0.550 nan 8.210 nan 0.000 0.478 102 L N 7.924 128.815 121.223 -0.555 0.000 2.298 102 L HA 0.526 4.933 4.340 0.111 0.000 0.284 102 L C -0.496 176.094 176.870 -0.467 0.000 1.013 102 L CA -0.083 54.344 54.840 -0.689 0.000 0.824 102 L CB 0.875 42.058 42.059 -1.460 0.000 1.221 102 L HN 0.582 nan 8.230 nan 0.000 0.418 103 R N 2.486 122.832 120.500 -0.256 0.000 2.686 103 R HA 0.662 5.068 4.340 0.111 0.000 0.286 103 R C -0.803 175.413 176.300 -0.140 0.000 0.969 103 R CA -0.334 55.661 56.100 -0.176 0.000 0.898 103 R CB 1.530 31.777 30.300 -0.089 0.000 1.183 103 R HN 0.778 nan 8.270 nan 0.000 0.456 104 T N 1.153 115.623 114.554 -0.139 0.000 2.869 104 T HA 0.288 4.704 4.350 0.111 0.000 0.295 104 T C 0.780 175.440 174.700 -0.068 0.000 0.987 104 T CA -0.778 61.256 62.100 -0.110 0.000 1.109 104 T CB 1.451 70.263 68.868 -0.094 0.000 0.932 104 T HN 0.491 nan 8.240 nan 0.000 0.518 105 R N 0.879 121.336 120.500 -0.072 0.000 2.307 105 R HA 0.221 4.627 4.340 0.111 0.000 0.200 105 R C 1.046 177.293 176.300 -0.088 0.000 0.893 105 R CA 0.495 56.541 56.100 -0.090 0.000 1.042 105 R CB 0.204 30.412 30.300 -0.154 0.000 1.059 105 R HN 0.972 nan 8.270 nan 0.000 0.530 106 T N -3.522 110.990 114.554 -0.070 0.000 2.696 106 T HA 0.277 4.693 4.350 0.111 0.000 0.291 106 T C -0.418 174.265 174.700 -0.028 0.000 1.095 106 T CA -0.758 61.310 62.100 -0.053 0.000 1.026 106 T CB 1.847 70.679 68.868 -0.059 0.000 1.390 106 T HN -0.063 nan 8.240 nan 0.000 0.513 107 Q N -0.551 119.241 119.800 -0.014 0.000 2.352 107 Q HA 0.504 4.910 4.340 0.111 0.000 0.260 107 Q C -1.255 174.756 176.000 0.018 0.000 0.976 107 Q CA -0.385 55.424 55.803 0.010 0.000 0.881 107 Q CB 0.267 29.009 28.738 0.006 0.000 1.235 107 Q HN 0.768 nan 8.270 nan 0.000 0.419 108 C N 2.874 122.211 119.300 0.061 0.000 2.994 108 C HA 0.520 5.046 4.460 0.111 0.000 0.304 108 C C -0.941 174.137 174.990 0.148 0.000 1.273 108 C CA -0.702 58.355 59.018 0.066 0.000 1.537 108 C CB 2.065 29.805 27.740 -0.001 0.000 2.001 108 C HN 0.868 nan 8.230 nan 0.000 0.471 109 E N 1.781 122.047 120.200 0.109 0.000 2.191 109 E HA 0.655 5.071 4.350 0.111 0.000 0.263 109 E C -1.702 174.984 176.600 0.144 0.000 0.881 109 E CA -0.175 56.309 56.400 0.139 0.000 0.757 109 E CB 1.185 30.933 29.700 0.079 0.000 1.147 109 E HN 0.551 nan 8.360 nan 0.000 0.414 110 L N 2.139 123.509 121.223 0.245 0.000 2.381 110 L HA 0.687 5.093 4.340 0.111 0.000 0.268 110 L C -0.288 176.752 176.870 0.284 0.000 0.997 110 L CA -0.974 54.006 54.840 0.234 0.000 0.818 110 L CB 2.000 44.162 42.059 0.172 0.000 1.310 110 L HN 0.490 nan 8.230 nan 0.000 0.416 111 A N 2.428 125.424 122.820 0.294 0.000 2.305 111 A HA 0.731 5.118 4.320 0.111 0.000 0.322 111 A C -0.604 177.132 177.584 0.254 0.000 1.187 111 A CA -0.396 51.785 52.037 0.242 0.000 0.825 111 A CB 0.773 19.921 19.000 0.247 0.000 1.164 111 A HN 0.801 nan 8.150 nan 0.000 0.498 112 E N 1.211 121.492 120.200 0.134 0.000 2.317 112 E HA 0.785 5.201 4.350 0.111 0.000 0.270 112 E C -1.316 175.252 176.600 -0.052 0.000 0.885 112 E CA -0.729 55.658 56.400 -0.021 0.000 0.760 112 E CB 2.171 31.797 29.700 -0.124 0.000 1.227 112 E HN 0.602 nan 8.360 nan 0.000 0.434 113 I N 1.266 121.766 120.570 -0.118 0.000 2.722 113 I HA 0.237 4.473 4.170 0.111 0.000 0.292 113 I C -0.810 175.206 176.117 -0.167 0.000 1.267 113 I CA -0.547 60.685 61.300 -0.113 0.000 1.036 113 I CB 2.177 40.111 38.000 -0.109 0.000 1.281 113 I HN 0.874 nan 8.210 nan 0.000 0.423 114 S N 5.246 120.841 115.700 -0.174 0.000 2.576 114 S HA 0.121 4.657 4.470 0.111 0.000 0.272 114 S C 0.730 175.238 174.600 -0.154 0.000 1.352 114 S CA -0.045 58.016 58.200 -0.231 0.000 1.021 114 S CB 0.505 63.610 63.200 -0.157 0.000 0.887 114 S HN 0.605 nan 8.310 nan 0.000 0.542 115 Y N 0.876 121.100 120.300 -0.127 0.000 2.163 115 Y HA -0.026 4.588 4.550 0.107 0.000 0.288 115 Y C 2.561 178.355 175.900 -0.178 0.000 1.136 115 Y CA 1.276 59.279 58.100 -0.163 0.000 1.147 115 Y CB -1.079 37.292 38.460 -0.148 0.000 0.987 115 Y HN 0.763 nan 8.280 nan 0.000 0.509 116 E N -0.120 120.099 120.200 0.032 0.000 2.049 116 E HA -0.293 4.123 4.350 0.111 0.000 0.198 116 E C 2.317 178.872 176.600 -0.075 0.000 1.007 116 E CA 1.566 57.949 56.400 -0.029 0.000 0.809 116 E CB -0.261 29.424 29.700 -0.025 0.000 0.749 116 E HN 0.163 nan 8.360 nan 0.000 0.450 117 R N 1.275 121.725 120.500 -0.084 0.000 2.083 117 R HA -0.175 4.231 4.340 0.111 0.000 0.237 117 R C 2.282 178.485 176.300 -0.162 0.000 1.137 117 R CA 1.152 57.190 56.100 -0.104 0.000 0.951 117 R CB -0.864 29.379 30.300 -0.094 0.000 0.851 117 R HN 0.190 nan 8.270 nan 0.000 0.434 118 L N 0.823 121.931 121.223 -0.192 0.000 2.012 118 L HA -0.184 4.222 4.340 0.111 0.000 0.210 118 L C 1.991 178.515 176.870 -0.577 0.000 1.073 118 L CA 1.947 56.580 54.840 -0.344 0.000 0.748 118 L CB -0.690 41.185 42.059 -0.307 0.000 0.891 118 L HN 0.330 nan 8.230 nan 0.000 0.431 119 Q N -0.855 118.686 119.800 -0.432 0.000 2.167 119 Q HA -0.262 4.144 4.340 0.111 0.000 0.202 119 Q C 2.170 178.093 176.000 -0.129 0.000 0.970 119 Q CA 1.717 57.322 55.803 -0.329 0.000 0.855 119 Q CB -0.161 28.468 28.738 -0.181 0.000 0.911 119 Q HN 0.717 nan 8.270 nan 0.000 0.438 120 Q N 0.803 120.531 119.800 -0.119 0.000 2.050 120 Q HA -0.151 4.256 4.340 0.111 0.000 0.202 120 Q C 2.172 178.148 176.000 -0.041 0.000 0.980 120 Q CA 0.929 56.696 55.803 -0.060 0.000 0.840 120 Q CB -0.037 28.663 28.738 -0.065 0.000 0.898 120 Q HN 0.354 nan 8.270 nan 0.000 0.424 121 L N -0.171 120.994 121.223 -0.096 0.000 2.079 121 L HA -0.184 4.222 4.340 0.111 0.000 0.210 121 L C 2.348 179.296 176.870 0.129 0.000 1.081 121 L CA 1.182 55.983 54.840 -0.065 0.000 0.752 121 L CB -0.497 41.446 42.059 -0.194 0.000 0.896 121 L HN 0.336 nan 8.230 nan 0.000 0.433 122 F N -0.108 119.813 119.950 -0.049 0.000 2.216 122 F HA -0.247 4.334 4.527 0.090 0.000 0.300 122 F C 2.521 178.302 175.800 -0.031 0.000 1.085 122 F CA 0.646 58.624 58.000 -0.036 0.000 1.326 122 F CB -0.041 38.932 39.000 -0.044 0.000 1.027 122 F HN 0.227 nan 8.300 nan 0.000 0.497 123 Q N -0.607 119.289 119.800 0.160 0.000 2.451 123 Q HA -0.041 4.366 4.340 0.111 0.000 0.206 123 Q C 1.313 177.343 176.000 0.050 0.000 0.947 123 Q CA 1.347 57.197 55.803 0.078 0.000 0.937 123 Q CB 0.287 29.054 28.738 0.049 0.000 1.025 123 Q HN 0.516 nan 8.270 nan 0.000 0.511 124 T N -5.269 109.317 114.554 0.054 0.000 2.709 124 T HA 0.128 4.544 4.350 0.111 0.000 0.147 124 T C 1.711 176.435 174.700 0.040 0.000 0.821 124 T CA 0.367 62.488 62.100 0.035 0.000 0.830 124 T CB -0.422 68.459 68.868 0.021 0.000 2.347 124 T HN -0.080 nan 8.240 nan 0.000 0.351 125 S N 2.022 117.741 115.700 0.032 0.000 2.377 125 S HA -0.016 4.520 4.470 0.111 0.000 0.224 125 S C 1.799 176.438 174.600 0.065 0.000 1.042 125 S CA 1.906 60.133 58.200 0.046 0.000 1.086 125 S CB -0.949 62.267 63.200 0.027 0.000 0.995 125 S HN 0.482 nan 8.310 nan 0.000 0.428 126 L N 1.711 122.981 121.223 0.077 0.000 2.645 126 L HA 0.151 4.558 4.340 0.111 0.000 0.235 126 L C 2.224 179.152 176.870 0.096 0.000 1.150 126 L CA -0.041 54.879 54.840 0.133 0.000 0.911 126 L CB -0.534 41.672 42.059 0.245 0.000 1.077 126 L HN 0.306 nan 8.230 nan 0.000 0.438 127 S N 1.725 117.463 115.700 0.064 0.000 2.381 127 S HA -0.148 4.389 4.470 0.111 0.000 0.230 127 S C -0.222 174.353 174.600 -0.042 0.000 1.052 127 S CA 1.847 60.052 58.200 0.008 0.000 1.068 127 S CB -0.534 62.675 63.200 0.015 0.000 0.918 127 S HN 0.284 nan 8.310 nan 0.000 0.448 128 P HA 0.005 nan 4.420 nan 0.000 0.217 128 P C 0.533 177.806 177.300 -0.045 0.000 1.150 128 P CA 1.131 64.217 63.100 -0.024 0.000 0.832 128 P CB -0.095 31.608 31.700 0.004 0.000 0.787 129 D N -1.189 119.191 120.400 -0.034 0.000 2.349 129 D HA 0.087 4.793 4.640 0.111 0.000 0.215 129 D C 1.806 178.001 176.300 -0.175 0.000 1.016 129 D CA 0.411 54.385 54.000 -0.044 0.000 0.870 129 D CB -0.295 40.534 40.800 0.047 0.000 0.917 129 D HN 0.042 nan 8.370 nan 0.000 0.524 130 A N 2.247 124.855 122.820 -0.352 0.000 1.884 130 A HA -0.173 4.214 4.320 0.111 0.000 0.219 130 A C -0.126 177.170 177.584 -0.480 0.000 1.197 130 A CA 1.512 53.065 52.037 -0.807 0.000 0.637 130 A CB -1.573 16.945 19.000 -0.803 0.000 0.827 130 A HN 0.175 nan 8.150 nan 0.000 0.450 131 P HA -0.144 nan 4.420 nan 0.000 0.216 131 P C 1.597 178.863 177.300 -0.057 0.000 1.150 131 P CA 1.391 64.409 63.100 -0.135 0.000 0.837 131 P CB -0.102 31.537 31.700 -0.102 0.000 0.786 132 R N -0.923 119.544 120.500 -0.055 0.000 2.073 132 R HA 0.026 4.432 4.340 0.111 0.000 0.229 132 R C 2.354 178.680 176.300 0.043 0.000 1.120 132 R CA 1.094 57.211 56.100 0.027 0.000 0.967 132 R CB -0.800 29.514 30.300 0.025 0.000 0.862 132 R HN 0.226 nan 8.270 nan 0.000 0.436 133 I N 0.931 121.473 120.570 -0.046 0.000 2.252 133 I HA -0.281 3.955 4.170 0.111 0.000 0.245 133 I C 2.200 178.254 176.117 -0.105 0.000 1.102 133 I CA 1.218 62.463 61.300 -0.091 0.000 1.385 133 I CB -0.175 37.769 38.000 -0.093 0.000 1.064 133 I HN 0.164 nan 8.210 nan 0.000 0.414 134 L N -0.605 120.571 121.223 -0.079 0.000 2.046 134 L HA -0.261 4.145 4.340 0.111 0.000 0.208 134 L C 2.693 179.593 176.870 0.051 0.000 1.077 134 L CA 1.514 56.358 54.840 0.007 0.000 0.747 134 L CB -0.731 41.319 42.059 -0.016 0.000 0.896 134 L HN 0.252 nan 8.230 nan 0.000 0.432 135 Y N 0.660 120.938 120.300 -0.038 0.000 2.181 135 Y HA -0.245 4.368 4.550 0.106 0.000 0.288 135 Y C 2.461 178.363 175.900 0.004 0.000 1.146 135 Y CA 1.188 59.278 58.100 -0.016 0.000 1.164 135 Y CB -0.289 38.161 38.460 -0.016 0.000 0.982 135 Y HN 0.101 nan 8.280 nan 0.000 0.515 136 A N 0.438 123.264 122.820 0.010 0.000 1.902 136 A HA -0.173 4.213 4.320 0.111 0.000 0.217 136 A C 2.309 179.866 177.584 -0.045 0.000 1.181 136 A CA 1.965 54.000 52.037 -0.003 0.000 0.623 136 A CB -1.140 17.960 19.000 0.167 0.000 0.818 136 A HN 0.565 nan 8.150 nan 0.000 0.443 137 I N -0.336 120.182 120.570 -0.087 0.000 2.361 137 I HA -0.196 4.040 4.170 0.111 0.000 0.251 137 I C 2.602 178.649 176.117 -0.116 0.000 1.133 137 I CA 1.014 62.266 61.300 -0.080 0.000 1.413 137 I CB -0.506 37.449 38.000 -0.075 0.000 1.073 137 I HN 0.420 nan 8.210 nan 0.000 0.424 138 G N 0.354 109.047 108.800 -0.180 0.000 2.422 138 G HA2 -0.156 3.870 3.960 0.111 0.000 0.218 138 G HA3 -0.156 3.870 3.960 0.111 0.000 0.218 138 G C 1.703 176.451 174.900 -0.254 0.000 1.140 138 G CA 0.589 45.545 45.100 -0.240 0.000 0.775 138 G HN 0.232 nan 8.290 nan 0.000 0.545 139 V N 0.778 120.504 119.914 -0.314 0.000 2.343 139 V HA -0.246 3.941 4.120 0.111 0.000 0.247 139 V C 2.942 178.981 176.094 -0.090 0.000 1.051 139 V CA 2.240 64.398 62.300 -0.237 0.000 1.036 139 V CB -0.527 31.161 31.823 -0.224 0.000 0.654 139 V HN 0.478 nan 8.190 nan 0.000 0.451 140 Q N -0.491 119.286 119.800 -0.037 0.000 2.083 140 Q HA -0.092 4.315 4.340 0.111 0.000 0.198 140 Q C 2.339 178.338 176.000 -0.001 0.000 0.969 140 Q CA 1.276 57.097 55.803 0.030 0.000 0.838 140 Q CB -0.242 28.550 28.738 0.090 0.000 0.900 140 Q HN 0.515 nan 8.270 nan 0.000 0.436 141 L N 0.544 121.728 121.223 -0.065 0.000 2.046 141 L HA -0.188 4.219 4.340 0.111 0.000 0.208 141 L C 2.496 179.324 176.870 -0.071 0.000 1.077 141 L CA 0.963 55.746 54.840 -0.095 0.000 0.747 141 L CB -0.395 41.546 42.059 -0.198 0.000 0.896 141 L HN 0.169 nan 8.230 nan 0.000 0.432 142 S N -0.298 115.354 115.700 -0.080 0.000 2.356 142 S HA -0.184 4.352 4.470 0.111 0.000 0.223 142 S C 1.938 176.525 174.600 -0.021 0.000 1.032 142 S CA 1.268 59.433 58.200 -0.058 0.000 1.005 142 S CB -0.097 63.060 63.200 -0.072 0.000 0.867 142 S HN 0.341 nan 8.310 nan 0.000 0.449 143 K N 0.708 121.106 120.400 -0.002 0.000 2.032 143 K HA -0.058 4.328 4.320 0.111 0.000 0.209 143 K C 2.456 179.084 176.600 0.046 0.000 1.048 143 K CA 1.221 57.525 56.287 0.028 0.000 0.927 143 K CB -0.156 32.377 32.500 0.056 0.000 0.712 143 K HN 0.085 nan 8.250 nan 0.000 0.441 144 R N 0.679 121.221 120.500 0.070 0.000 2.081 144 R HA -0.122 4.284 4.340 0.111 0.000 0.235 144 R C 2.232 178.555 176.300 0.039 0.000 1.131 144 R CA 0.933 57.089 56.100 0.092 0.000 0.960 144 R CB -0.434 29.927 30.300 0.101 0.000 0.856 144 R HN 0.096 nan 8.270 nan 0.000 0.436 145 L N 0.284 121.512 121.223 0.007 0.000 2.046 145 L HA -0.110 4.296 4.340 0.111 0.000 0.208 145 L C 1.800 178.670 176.870 -0.001 0.000 1.077 145 L CA 1.526 56.362 54.840 -0.007 0.000 0.747 145 L CB -0.618 41.425 42.059 -0.027 0.000 0.896 145 L HN 0.167 nan 8.230 nan 0.000 0.432 146 L N -0.250 120.974 121.223 0.002 0.000 1.976 146 L HA -0.216 4.190 4.340 0.111 0.000 0.209 146 L C 2.145 179.017 176.870 0.004 0.000 1.071 146 L CA 2.057 56.898 54.840 0.003 0.000 0.746 146 L CB -1.191 40.870 42.059 0.004 0.000 0.890 146 L HN 0.310 nan 8.230 nan 0.000 0.432 147 D N -1.113 119.290 120.400 0.006 0.000 2.133 147 D HA -0.183 4.523 4.640 0.111 0.000 0.195 147 D C 2.058 178.354 176.300 -0.006 0.000 0.997 147 D CA 1.949 55.947 54.000 -0.003 0.000 0.840 147 D CB -0.433 40.362 40.800 -0.008 0.000 0.947 147 D HN 0.391 nan 8.370 nan 0.000 0.452 148 T N -0.186 114.370 114.554 0.003 0.000 2.821 148 T HA -0.087 4.330 4.350 0.111 0.000 0.267 148 T C 2.010 176.706 174.700 -0.007 0.000 1.046 148 T CA 1.421 63.520 62.100 -0.002 0.000 1.139 148 T CB -0.433 68.439 68.868 0.007 0.000 0.871 148 T HN 0.135 nan 8.240 nan 0.000 0.454 149 T N 1.762 116.314 114.554 -0.002 0.000 2.746 149 T HA -0.056 4.360 4.350 0.111 0.000 0.267 149 T C 2.158 176.861 174.700 0.005 0.000 1.039 149 T CA 1.011 63.111 62.100 0.001 0.000 1.142 149 T CB -0.125 68.746 68.868 0.004 0.000 0.866 149 T HN 0.355 nan 8.240 nan 0.000 0.444 150 R N 0.585 121.087 120.500 0.004 0.000 2.115 150 R HA 0.085 4.491 4.340 0.111 0.000 0.226 150 R C 2.549 178.848 176.300 -0.001 0.000 1.100 150 R CA 0.832 56.937 56.100 0.008 0.000 0.980 150 R CB -0.075 30.229 30.300 0.005 0.000 0.875 150 R HN 0.259 nan 8.270 nan 0.000 0.445 151 K N 0.679 121.070 120.400 -0.015 0.000 2.097 151 K HA -0.066 4.321 4.320 0.111 0.000 0.205 151 K C 2.012 178.590 176.600 -0.037 0.000 1.050 151 K CA 1.190 57.461 56.287 -0.027 0.000 0.938 151 K CB -0.014 32.464 32.500 -0.037 0.000 0.718 151 K HN 0.131 nan 8.250 nan 0.000 0.442 152 A N 0.731 123.529 122.820 -0.037 0.000 1.902 152 A HA -0.148 4.239 4.320 0.111 0.000 0.217 152 A C 2.164 179.693 177.584 -0.092 0.000 1.181 152 A CA 2.078 54.078 52.037 -0.061 0.000 0.623 152 A CB -0.618 18.354 19.000 -0.047 0.000 0.818 152 A HN 0.333 nan 8.150 nan 0.000 0.443 153 S N -0.348 115.331 115.700 -0.035 0.000 2.359 153 S HA -0.175 4.361 4.470 0.111 0.000 0.224 153 S C 2.054 176.654 174.600 0.000 0.000 1.035 153 S CA 1.489 59.700 58.200 0.017 0.000 1.018 153 S CB -0.340 62.933 63.200 0.122 0.000 0.876 153 S HN 0.607 nan 8.310 nan 0.000 0.448 154 R N 0.583 121.087 120.500 0.008 0.000 2.115 154 R HA 0.080 4.486 4.340 0.111 0.000 0.230 154 R C 2.109 178.386 176.300 -0.039 0.000 1.111 154 R CA 0.846 56.953 56.100 0.012 0.000 0.976 154 R CB -0.414 29.892 30.300 0.009 0.000 0.870 154 R HN 0.360 nan 8.270 nan 0.000 0.445 155 L N -0.292 120.880 121.223 -0.084 0.000 2.217 155 L HA -0.053 4.353 4.340 0.111 0.000 0.211 155 L C 2.351 179.115 176.870 -0.177 0.000 1.107 155 L CA 0.807 55.585 54.840 -0.103 0.000 0.783 155 L CB -0.205 41.797 42.059 -0.094 0.000 0.919 155 L HN 0.217 nan 8.230 nan 0.000 0.442 156 A N -1.221 121.399 122.820 -0.334 0.000 2.044 156 A HA 0.048 4.435 4.320 0.111 0.000 0.213 156 A C 1.421 178.618 177.584 -0.645 0.000 1.169 156 A CA 0.709 52.378 52.037 -0.613 0.000 0.724 156 A CB -0.056 18.326 19.000 -1.031 0.000 0.840 156 A HN 0.355 nan 8.150 nan 0.000 0.463 157 F N -0.879 119.067 119.950 -0.006 0.000 2.746 157 F HA 0.452 5.045 4.527 0.110 0.000 0.320 157 F C 0.103 175.899 175.800 -0.006 0.000 1.097 157 F CA -0.599 57.397 58.000 -0.006 0.000 1.195 157 F CB 0.232 39.228 39.000 -0.007 0.000 1.056 157 F HN -0.096 nan 8.300 nan 0.000 0.562 158 L N 1.191 122.484 121.223 0.117 0.000 2.346 158 L HA 0.396 4.803 4.340 0.111 0.000 0.274 158 L C -0.453 176.439 176.870 0.037 0.000 1.007 158 L CA -1.235 53.650 54.840 0.075 0.000 0.818 158 L CB 1.512 43.605 42.059 0.057 0.000 1.284 158 L HN -0.010 nan 8.230 nan 0.000 0.424 159 D N 0.951 121.370 120.400 0.033 0.000 2.360 159 D HA -0.014 4.692 4.640 0.111 0.000 0.242 159 D C 0.907 177.213 176.300 0.010 0.000 1.184 159 D CA -0.433 53.578 54.000 0.018 0.000 0.930 159 D CB 1.255 42.066 40.800 0.018 0.000 1.161 159 D HN 0.215 nan 8.370 nan 0.000 0.447 160 V N 1.183 121.099 119.914 0.003 0.000 2.469 160 V HA -0.264 3.923 4.120 0.111 0.000 0.251 160 V C 1.903 177.997 176.094 0.000 0.000 1.064 160 V CA 2.683 64.981 62.300 -0.002 0.000 1.066 160 V CB -0.782 31.038 31.823 -0.005 0.000 0.667 160 V HN 0.776 nan 8.190 nan 0.000 0.461 161 T N -0.028 114.527 114.554 0.003 0.000 2.746 161 T HA -0.155 4.261 4.350 0.111 0.000 0.267 161 T C 1.579 176.285 174.700 0.010 0.000 1.039 161 T CA 1.741 63.843 62.100 0.004 0.000 1.142 161 T CB -0.409 68.462 68.868 0.005 0.000 0.866 161 T HN 0.585 nan 8.240 nan 0.000 0.444 162 D N 0.852 121.261 120.400 0.015 0.000 2.178 162 D HA -0.011 4.695 4.640 0.111 0.000 0.202 162 D C 2.363 178.676 176.300 0.022 0.000 0.974 162 D CA 0.747 54.760 54.000 0.021 0.000 0.841 162 D CB -0.172 40.642 40.800 0.023 0.000 0.953 162 D HN 0.349 nan 8.370 nan 0.000 0.478 163 R N 0.181 120.689 120.500 0.014 0.000 2.090 163 R HA 0.067 4.473 4.340 0.111 0.000 0.228 163 R C 2.482 178.785 176.300 0.006 0.000 1.110 163 R CA 0.447 56.551 56.100 0.008 0.000 0.973 163 R CB -0.097 30.201 30.300 -0.003 0.000 0.869 163 R HN 0.232 nan 8.270 nan 0.000 0.440 164 I N 0.938 121.510 120.570 0.002 0.000 2.286 164 I HA -0.228 4.009 4.170 0.111 0.000 0.245 164 I C 2.489 178.608 176.117 0.003 0.000 1.104 164 I CA 1.053 62.350 61.300 -0.006 0.000 1.397 164 I CB -0.225 37.766 38.000 -0.015 0.000 1.072 164 I HN 0.033 nan 8.210 nan 0.000 0.417 165 V N -0.770 119.161 119.914 0.029 0.000 2.295 165 V HA -0.233 3.953 4.120 0.111 0.000 0.246 165 V C 2.432 178.633 176.094 0.178 0.000 1.049 165 V CA 1.435 63.785 62.300 0.084 0.000 1.024 165 V CB -1.036 30.849 31.823 0.104 0.000 0.648 165 V HN 0.317 nan 8.190 nan 0.000 0.447 166 R N 0.347 120.918 120.500 0.119 0.000 2.120 166 R HA -0.082 4.324 4.340 0.111 0.000 0.234 166 R C 2.472 178.826 176.300 0.089 0.000 1.123 166 R CA 1.893 58.059 56.100 0.111 0.000 0.975 166 R CB -0.827 29.500 30.300 0.046 0.000 0.866 166 R HN 0.603 nan 8.270 nan 0.000 0.446 167 T N 1.486 116.064 114.554 0.039 0.000 2.857 167 T HA -0.014 4.402 4.350 0.111 0.000 0.266 167 T C 1.837 176.532 174.700 -0.008 0.000 1.048 167 T CA 0.801 62.905 62.100 0.006 0.000 1.139 167 T CB -0.025 68.835 68.868 -0.014 0.000 0.874 167 T HN 0.132 nan 8.240 nan 0.000 0.455 168 L N 0.091 121.290 121.223 -0.040 0.000 2.201 168 L HA -0.086 4.320 4.340 0.111 0.000 0.212 168 L C 2.610 179.370 176.870 -0.183 0.000 1.105 168 L CA 1.098 55.860 54.840 -0.129 0.000 0.775 168 L CB -0.485 41.451 42.059 -0.205 0.000 0.913 168 L HN 0.381 nan 8.230 nan 0.000 0.440 169 H N -0.470 118.582 119.070 -0.029 0.000 2.470 169 H HA -0.066 4.556 4.556 0.110 0.000 0.289 169 H C 1.503 176.821 175.328 -0.017 0.000 1.033 169 H CA 1.011 57.045 56.048 -0.022 0.000 1.331 169 H CB 0.277 30.028 29.762 -0.018 0.000 1.414 169 H HN 0.383 nan 8.280 nan 0.000 0.545 170 D N 0.678 121.125 120.400 0.079 0.000 2.120 170 D HA -0.069 4.638 4.640 0.111 0.000 0.202 170 D C 2.458 178.768 176.300 0.017 0.000 0.972 170 D CA 0.233 54.256 54.000 0.038 0.000 0.837 170 D CB -0.202 40.605 40.800 0.012 0.000 0.989 170 D HN 0.259 nan 8.370 nan 0.000 0.469 171 L N 1.366 122.592 121.223 0.006 0.000 2.079 171 L HA -0.177 4.229 4.340 0.111 0.000 0.210 171 L C 2.415 179.278 176.870 -0.012 0.000 1.081 171 L CA 1.440 56.284 54.840 0.006 0.000 0.752 171 L CB -0.565 41.494 42.059 -0.000 0.000 0.896 171 L HN 0.072 nan 8.230 nan 0.000 0.433 172 S N -1.061 114.623 115.700 -0.027 0.000 2.561 172 S HA -0.124 4.413 4.470 0.111 0.000 0.225 172 S C 1.778 176.381 174.600 0.005 0.000 0.977 172 S CA 0.610 58.794 58.200 -0.026 0.000 0.926 172 S CB -0.027 63.140 63.200 -0.054 0.000 0.769 172 S HN 0.205 nan 8.310 nan 0.000 0.533 173 K N 1.692 122.102 120.400 0.016 0.000 2.379 173 K HA 0.298 4.684 4.320 0.111 0.000 0.194 173 K C 0.428 177.034 176.600 0.011 0.000 1.031 173 K CA 0.016 56.316 56.287 0.021 0.000 1.037 173 K CB -0.033 32.484 32.500 0.028 0.000 0.824 173 K HN 0.488 nan 8.250 nan 0.000 0.516 174 E N 0.291 120.493 120.200 0.004 0.000 2.373 174 E HA 0.087 4.503 4.350 0.111 0.000 0.267 174 E C -1.937 174.660 176.600 -0.006 0.000 1.032 174 E CA -1.793 54.606 56.400 -0.002 0.000 0.889 174 E CB 1.159 30.857 29.700 -0.003 0.000 0.984 174 E HN -0.059 nan 8.360 nan 0.000 0.425 175 P HA -0.188 nan 4.420 nan 0.000 0.220 175 P C 0.476 177.768 177.300 -0.014 0.000 1.144 175 P CA 1.141 64.237 63.100 -0.006 0.000 0.800 175 P CB 0.201 31.898 31.700 -0.004 0.000 0.772 176 E N 0.027 120.212 120.200 -0.025 0.000 2.338 176 E HA -0.056 4.360 4.350 0.111 0.000 0.197 176 E C 0.375 176.956 176.600 -0.032 0.000 1.007 176 E CA -0.096 56.282 56.400 -0.038 0.000 0.849 176 E CB -0.319 29.342 29.700 -0.065 0.000 0.774 176 E HN 0.066 nan 8.360 nan 0.000 0.506 177 A N 1.992 124.799 122.820 -0.022 0.000 2.535 177 A HA 0.041 4.428 4.320 0.111 0.000 0.290 177 A C 0.278 177.859 177.584 -0.005 0.000 1.270 177 A CA 0.123 52.150 52.037 -0.017 0.000 0.937 177 A CB -0.557 18.437 19.000 -0.011 0.000 1.096 177 A HN 0.398 nan 8.150 nan 0.000 0.534 178 M N 3.769 123.367 119.600 -0.004 0.000 2.246 178 M HA 0.146 4.692 4.480 0.111 0.000 0.350 178 M C 0.742 177.063 176.300 0.035 0.000 1.406 178 M CA 0.202 55.509 55.300 0.011 0.000 1.089 178 M CB 0.475 33.081 32.600 0.009 0.000 1.782 178 M HN 0.702 nan 8.290 nan 0.000 0.457 179 S N 3.656 119.380 115.700 0.040 0.000 2.584 179 S HA 0.154 4.691 4.470 0.111 0.000 0.270 179 S C -0.719 173.951 174.600 0.116 0.000 1.346 179 S CA -0.288 57.952 58.200 0.065 0.000 1.018 179 S CB 0.373 63.599 63.200 0.043 0.000 0.899 179 S HN 0.856 nan 8.310 nan 0.000 0.542 180 H N 2.206 121.286 119.070 0.017 0.000 3.012 180 H HA 0.375 4.997 4.556 0.110 0.000 0.367 180 H C -2.509 172.836 175.328 0.028 0.000 1.211 180 H CA -1.512 54.553 56.048 0.029 0.000 1.139 180 H CB 1.650 31.437 29.762 0.042 0.000 1.838 180 H HN 0.362 nan 8.280 nan 0.000 0.550 181 P HA -0.037 nan 4.420 nan 0.000 0.222 181 P C 0.589 178.027 177.300 0.231 0.000 1.147 181 P CA 1.255 64.389 63.100 0.057 0.000 0.790 181 P CB 0.365 31.997 31.700 -0.112 0.000 0.780 182 Q N -1.775 118.366 119.800 0.569 0.000 2.282 182 Q HA 0.336 4.742 4.340 0.111 0.000 0.206 182 Q C 0.965 177.024 176.000 0.098 0.000 0.878 182 Q CA 0.287 56.165 55.803 0.125 0.000 0.944 182 Q CB 0.705 29.367 28.738 -0.126 0.000 1.100 182 Q HN 0.211 nan 8.270 nan 0.000 0.509 183 G N 0.025 108.926 108.800 0.169 0.000 2.272 183 G HA2 -0.094 3.932 3.960 0.111 0.000 0.068 183 G HA3 -0.094 3.932 3.960 0.111 0.000 0.068 183 G C -0.895 174.063 174.900 0.097 0.000 1.073 183 G CA -0.605 44.564 45.100 0.115 0.000 1.154 183 G HN 0.046 nan 8.290 nan 0.000 0.429 184 T N 1.749 116.325 114.554 0.037 0.000 2.812 184 T HA 0.597 5.013 4.350 0.111 0.000 0.282 184 T C -0.585 174.092 174.700 -0.039 0.000 0.990 184 T CA -0.327 61.782 62.100 0.015 0.000 0.960 184 T CB 1.889 70.751 68.868 -0.010 0.000 0.948 184 T HN 0.524 nan 8.240 nan 0.000 0.438 185 Q N 4.088 123.893 119.800 0.007 0.000 2.421 185 Q HA 0.279 4.686 4.340 0.111 0.000 0.242 185 Q C -0.955 175.019 176.000 -0.044 0.000 1.024 185 Q CA -0.533 55.255 55.803 -0.024 0.000 0.891 185 Q CB 0.248 29.035 28.738 0.081 0.000 1.222 185 Q HN 0.446 nan 8.270 nan 0.000 0.483 186 L N 2.903 124.073 121.223 -0.088 0.000 2.479 186 L HA 0.379 4.785 4.340 0.111 0.000 0.249 186 L C 0.369 177.197 176.870 -0.071 0.000 1.178 186 L CA 0.058 54.850 54.840 -0.080 0.000 0.811 186 L CB 0.305 42.304 42.059 -0.101 0.000 1.187 186 L HN 0.439 nan 8.230 nan 0.000 0.480 187 R N 0.350 120.808 120.500 -0.070 0.000 2.513 187 R HA 0.671 5.077 4.340 0.111 0.000 0.283 187 R C -2.057 174.199 176.300 -0.074 0.000 1.535 187 R CA -0.221 55.838 56.100 -0.070 0.000 1.315 187 R CB 0.343 30.598 30.300 -0.076 0.000 1.163 187 R HN 0.361 nan 8.270 nan 0.000 0.573 188 V N 1.886 121.765 119.914 -0.059 0.000 2.925 188 V HA 0.635 4.822 4.120 0.111 0.000 0.311 188 V C -0.321 175.752 176.094 -0.035 0.000 1.104 188 V CA -0.812 61.464 62.300 -0.041 0.000 0.954 188 V CB 2.256 34.062 31.823 -0.028 0.000 1.022 188 V HN 0.725 nan 8.190 nan 0.000 0.427 189 S N 2.735 118.422 115.700 -0.023 0.000 2.718 189 S HA 0.556 5.092 4.470 0.111 0.000 0.300 189 S C 0.726 175.318 174.600 -0.014 0.000 1.117 189 S CA -0.778 57.411 58.200 -0.019 0.000 1.002 189 S CB 1.887 65.077 63.200 -0.016 0.000 1.092 189 S HN 0.622 nan 8.310 nan 0.000 0.542 190 R N 0.666 121.157 120.500 -0.014 0.000 2.105 190 R HA -0.107 4.299 4.340 0.111 0.000 0.239 190 R C 2.438 178.733 176.300 -0.008 0.000 1.135 190 R CA 2.015 58.107 56.100 -0.013 0.000 0.967 190 R CB -0.532 29.761 30.300 -0.012 0.000 0.861 190 R HN 0.730 nan 8.270 nan 0.000 0.442 191 Q N 0.384 120.181 119.800 -0.005 0.000 2.016 191 Q HA -0.146 4.261 4.340 0.111 0.000 0.200 191 Q C 1.991 177.995 176.000 0.005 0.000 0.978 191 Q CA 0.954 56.756 55.803 -0.001 0.000 0.833 191 Q CB -0.082 28.655 28.738 -0.000 0.000 0.895 191 Q HN 0.260 nan 8.270 nan 0.000 0.427 192 E N 0.855 121.063 120.200 0.013 0.000 2.085 192 E HA -0.178 4.238 4.350 0.111 0.000 0.194 192 E C 2.061 178.677 176.600 0.026 0.000 0.994 192 E CA 0.713 57.135 56.400 0.036 0.000 0.801 192 E CB -0.226 29.512 29.700 0.063 0.000 0.743 192 E HN 0.166 nan 8.360 nan 0.000 0.453 193 L N 1.010 122.239 121.223 0.011 0.000 2.012 193 L HA -0.169 4.237 4.340 0.111 0.000 0.210 193 L C 2.254 179.119 176.870 -0.008 0.000 1.073 193 L CA 2.198 57.037 54.840 -0.002 0.000 0.748 193 L CB -1.008 41.043 42.059 -0.014 0.000 0.891 193 L HN 0.057 nan 8.230 nan 0.000 0.431 194 A N -0.626 122.189 122.820 -0.007 0.000 1.908 194 A HA -0.236 4.150 4.320 0.111 0.000 0.218 194 A C 2.388 179.965 177.584 -0.011 0.000 1.181 194 A CA 1.878 53.910 52.037 -0.010 0.000 0.627 194 A CB -0.530 18.465 19.000 -0.007 0.000 0.818 194 A HN 0.526 nan 8.150 nan 0.000 0.445 195 R N -0.723 119.773 120.500 -0.007 0.000 2.115 195 R HA 0.045 4.451 4.340 0.111 0.000 0.230 195 R C 1.933 178.216 176.300 -0.028 0.000 1.111 195 R CA 1.183 57.277 56.100 -0.011 0.000 0.976 195 R CB -0.439 29.861 30.300 0.001 0.000 0.870 195 R HN 0.500 nan 8.270 nan 0.000 0.445 196 L N 0.556 121.760 121.223 -0.032 0.000 2.156 196 L HA -0.071 4.335 4.340 0.111 0.000 0.208 196 L C 1.944 178.783 176.870 -0.051 0.000 1.095 196 L CA 0.772 55.576 54.840 -0.060 0.000 0.770 196 L CB -0.023 42.000 42.059 -0.059 0.000 0.914 196 L HN 0.108 nan 8.230 nan 0.000 0.439 197 V N -4.310 115.584 119.914 -0.035 0.000 3.427 197 V HA 0.490 4.676 4.120 0.111 0.000 0.305 197 V C 0.992 177.070 176.094 -0.028 0.000 1.412 197 V CA 0.062 62.344 62.300 -0.031 0.000 1.086 197 V CB -0.301 31.508 31.823 -0.023 0.000 0.964 197 V HN 0.365 nan 8.190 nan 0.000 0.439 198 G N 1.333 110.117 108.800 -0.027 0.000 2.359 198 G HA2 -0.238 3.788 3.960 0.111 0.000 0.298 198 G HA3 -0.238 3.788 3.960 0.111 0.000 0.298 198 G C 0.080 174.968 174.900 -0.020 0.000 1.030 198 G CA 0.665 45.751 45.100 -0.024 0.000 1.149 198 G HN 1.816 nan 8.290 nan 0.000 0.512 199 C N -1.029 118.262 119.300 -0.016 0.000 3.213 199 C HA 0.973 5.499 4.460 0.111 0.000 0.319 199 C C 0.954 175.937 174.990 -0.011 0.000 1.386 199 C CA -0.084 58.926 59.018 -0.013 0.000 1.494 199 C CB 1.484 29.216 27.740 -0.013 0.000 1.905 199 C HN 1.720 nan 8.230 nan 0.000 0.456 200 S N 0.723 116.418 115.700 -0.009 0.000 2.614 200 S HA 0.282 4.818 4.470 0.111 0.000 0.265 200 S C 1.060 175.655 174.600 -0.007 0.000 1.303 200 S CA -0.083 58.112 58.200 -0.007 0.000 1.000 200 S CB 0.583 63.779 63.200 -0.006 0.000 0.935 200 S HN 1.086 nan 8.310 nan 0.000 0.551 201 R N 0.958 121.454 120.500 -0.006 0.000 2.081 201 R HA -0.174 4.232 4.340 0.111 0.000 0.235 201 R C 2.222 178.518 176.300 -0.007 0.000 1.131 201 R CA 2.099 58.196 56.100 -0.006 0.000 0.960 201 R CB -0.650 29.648 30.300 -0.005 0.000 0.856 201 R HN 0.963 nan 8.270 nan 0.000 0.436 202 E N 0.413 120.610 120.200 -0.006 0.000 2.077 202 E HA -0.259 4.158 4.350 0.111 0.000 0.193 202 E C 1.903 178.499 176.600 -0.007 0.000 0.989 202 E CA 1.649 58.045 56.400 -0.006 0.000 0.800 202 E CB -0.570 29.127 29.700 -0.004 0.000 0.746 202 E HN 0.261 nan 8.360 nan 0.000 0.452 203 M N 1.171 120.767 119.600 -0.007 0.000 2.117 203 M HA 0.046 4.592 4.480 0.111 0.000 0.262 203 M C 2.215 178.509 176.300 -0.010 0.000 1.065 203 M CA 2.076 57.371 55.300 -0.008 0.000 1.114 203 M CB -0.690 31.905 32.600 -0.007 0.000 1.361 203 M HN 0.259 nan 8.290 nan 0.000 0.408 204 A N -0.576 122.237 122.820 -0.011 0.000 1.933 204 A HA 0.056 4.442 4.320 0.111 0.000 0.218 204 A C 2.360 179.935 177.584 -0.016 0.000 1.175 204 A CA 1.687 53.716 52.037 -0.015 0.000 0.628 204 A CB -1.756 17.235 19.000 -0.014 0.000 0.814 204 A HN 0.614 nan 8.150 nan 0.000 0.444 205 G N -0.642 108.150 108.800 -0.013 0.000 2.408 205 G HA2 -0.222 3.804 3.960 0.111 0.000 0.217 205 G HA3 -0.222 3.804 3.960 0.111 0.000 0.217 205 G C 1.709 176.602 174.900 -0.012 0.000 1.150 205 G CA 1.117 46.209 45.100 -0.013 0.000 0.776 205 G HN 0.555 nan 8.290 nan 0.000 0.542 206 R N -0.161 120.333 120.500 -0.010 0.000 2.075 206 R HA 0.039 4.445 4.340 0.111 0.000 0.232 206 R C 2.567 178.861 176.300 -0.011 0.000 1.126 206 R CA 1.193 57.288 56.100 -0.009 0.000 0.963 206 R CB -0.540 29.757 30.300 -0.006 0.000 0.858 206 R HN 0.182 nan 8.270 nan 0.000 0.435 207 V N 0.944 120.850 119.914 -0.013 0.000 2.407 207 V HA -0.217 3.969 4.120 0.111 0.000 0.248 207 V C 2.255 178.334 176.094 -0.024 0.000 1.055 207 V CA 1.634 63.924 62.300 -0.016 0.000 1.049 207 V CB -0.387 31.426 31.823 -0.016 0.000 0.662 207 V HN 0.340 nan 8.190 nan 0.000 0.455 208 L N 0.502 121.708 121.223 -0.029 0.000 2.046 208 L HA -0.191 4.216 4.340 0.111 0.000 0.208 208 L C 2.707 179.557 176.870 -0.034 0.000 1.077 208 L CA 1.884 56.700 54.840 -0.041 0.000 0.747 208 L CB -0.681 41.353 42.059 -0.041 0.000 0.896 208 L HN 0.442 nan 8.230 nan 0.000 0.432 209 K N -0.340 120.047 120.400 -0.020 0.000 2.283 209 K HA -0.176 4.210 4.320 0.111 0.000 0.202 209 K C 1.987 178.580 176.600 -0.010 0.000 1.048 209 K CA 0.773 57.052 56.287 -0.012 0.000 0.948 209 K CB -0.165 32.332 32.500 -0.006 0.000 0.742 209 K HN 0.134 nan 8.250 nan 0.000 0.458 210 K N 2.169 122.561 120.400 -0.012 0.000 2.031 210 K HA 0.022 4.409 4.320 0.111 0.000 0.205 210 K C 2.137 178.730 176.600 -0.012 0.000 1.049 210 K CA 0.840 57.122 56.287 -0.008 0.000 0.939 210 K CB -0.261 32.235 32.500 -0.007 0.000 0.717 210 K HN 0.218 nan 8.250 nan 0.000 0.438 211 L N 0.865 122.073 121.223 -0.026 0.000 2.131 211 L HA -0.166 4.240 4.340 0.111 0.000 0.210 211 L C 2.878 179.717 176.870 -0.052 0.000 1.092 211 L CA 1.308 56.124 54.840 -0.040 0.000 0.759 211 L CB -0.366 41.654 42.059 -0.065 0.000 0.903 211 L HN 0.349 nan 8.230 nan 0.000 0.435 212 Q N 0.216 119.989 119.800 -0.046 0.000 2.016 212 Q HA -0.184 4.222 4.340 0.111 0.000 0.200 212 Q C 2.350 178.357 176.000 0.011 0.000 0.978 212 Q CA 1.663 57.448 55.803 -0.030 0.000 0.833 212 Q CB -0.111 28.623 28.738 -0.007 0.000 0.895 212 Q HN 0.461 nan 8.270 nan 0.000 0.427 213 A N 0.757 123.583 122.820 0.010 0.000 2.024 213 A HA -0.208 4.178 4.320 0.111 0.000 0.220 213 A C 1.493 179.092 177.584 0.025 0.000 1.164 213 A CA 1.878 53.926 52.037 0.019 0.000 0.643 213 A CB -0.546 18.461 19.000 0.012 0.000 0.806 213 A HN 0.457 nan 8.150 nan 0.000 0.451 214 D N -1.436 118.974 120.400 0.018 0.000 2.363 214 D HA 0.219 4.925 4.640 0.111 0.000 0.220 214 D C 1.479 177.808 176.300 0.048 0.000 0.994 214 D CA 1.180 55.196 54.000 0.025 0.000 0.890 214 D CB -0.094 40.714 40.800 0.014 0.000 0.906 214 D HN 0.601 nan 8.370 nan 0.000 0.530 215 G N 0.197 109.036 108.800 0.065 0.000 2.159 215 G HA2 -0.302 3.725 3.960 0.111 0.000 0.256 215 G HA3 -0.302 3.725 3.960 0.111 0.000 0.256 215 G C 0.929 175.938 174.900 0.182 0.000 0.977 215 G CA 0.363 45.550 45.100 0.145 0.000 0.652 215 G HN 0.312 nan 8.290 nan 0.000 0.531 216 L N -0.587 120.648 121.223 0.021 0.000 2.418 216 L HA 0.562 4.969 4.340 0.111 0.000 0.218 216 L C 1.073 177.658 176.870 -0.476 0.000 1.125 216 L CA 1.842 56.648 54.840 -0.057 0.000 0.835 216 L CB -0.199 41.833 42.059 -0.045 0.000 0.953 216 L HN 0.874 nan 8.230 nan 0.000 0.454 217 L N -4.939 115.850 121.223 -0.724 0.000 3.207 217 L HA 0.436 4.842 4.340 0.111 0.000 0.286 217 L C -0.928 175.604 176.870 -0.564 0.000 0.968 217 L CA -1.025 53.093 54.840 -1.203 0.000 1.023 217 L CB 1.007 42.658 42.059 -0.680 0.000 1.564 217 L HN 0.060 nan 8.230 nan 0.000 0.384 218 H N -0.309 118.489 119.070 -0.453 0.000 2.946 218 H HA 1.008 5.630 4.556 0.111 0.000 0.365 218 H C -1.483 173.765 175.328 -0.133 0.000 1.197 218 H CA -0.649 55.301 56.048 -0.165 0.000 1.131 218 H CB 1.962 31.718 29.762 -0.010 0.000 1.849 218 H HN 1.194 nan 8.280 nan 0.000 0.555 219 A N 1.375 124.245 122.820 0.085 0.000 2.527 219 A HA 0.699 5.085 4.320 0.111 0.000 0.293 219 A C -0.890 176.745 177.584 0.085 0.000 1.117 219 A CA -0.960 51.086 52.037 0.016 0.000 0.723 219 A CB 2.175 21.155 19.000 -0.034 0.000 1.313 219 A HN 0.863 nan 8.150 nan 0.000 0.411 220 R N 0.671 121.199 120.500 0.047 0.000 2.585 220 R HA 0.476 4.882 4.340 0.111 0.000 0.288 220 R C 0.698 177.009 176.300 0.019 0.000 1.194 220 R CA 0.614 56.743 56.100 0.048 0.000 1.006 220 R CB 0.644 30.992 30.300 0.080 0.000 1.229 220 R HN 2.400 nan 8.270 nan 0.000 0.412 221 G N 4.461 113.267 108.800 0.010 0.000 2.952 221 G HA2 -0.446 3.580 3.960 0.111 0.000 0.346 221 G HA3 -0.446 3.580 3.960 0.111 0.000 0.346 221 G C 0.386 175.280 174.900 -0.009 0.000 1.191 221 G CA 1.093 46.193 45.100 0.000 0.000 0.961 221 G HN 0.596 nan 8.290 nan 0.000 0.588 222 K N 0.691 121.083 120.400 -0.012 0.000 2.414 222 K HA 0.349 4.735 4.320 0.111 0.000 0.204 222 K C -0.174 176.408 176.600 -0.031 0.000 1.026 222 K CA 0.270 56.543 56.287 -0.024 0.000 1.108 222 K CB 1.087 33.572 32.500 -0.026 0.000 0.855 222 K HN 0.271 nan 8.250 nan 0.000 0.517 223 T N 1.424 115.963 114.554 -0.024 0.000 2.791 223 T HA 0.305 4.722 4.350 0.111 0.000 0.288 223 T C -0.708 173.951 174.700 -0.069 0.000 0.999 223 T CA -0.451 61.629 62.100 -0.034 0.000 0.952 223 T CB 1.762 70.630 68.868 0.001 0.000 0.938 223 T HN -0.227 nan 8.240 nan 0.000 0.444 224 V N 4.600 124.444 119.914 -0.117 0.000 2.384 224 V HA 0.384 4.571 4.120 0.111 0.000 0.287 224 V C -0.071 175.851 176.094 -0.287 0.000 1.020 224 V CA -0.761 61.420 62.300 -0.198 0.000 0.850 224 V CB 1.816 33.535 31.823 -0.172 0.000 0.987 224 V HN 0.684 nan 8.190 nan 0.000 0.436 225 V N 6.560 126.170 119.914 -0.507 0.000 2.304 225 V HA 0.305 4.491 4.120 0.111 0.000 0.269 225 V C -0.103 175.656 176.094 -0.557 0.000 1.036 225 V CA -0.452 61.501 62.300 -0.579 0.000 0.840 225 V CB 1.179 32.420 31.823 -0.971 0.000 1.036 225 V HN 0.651 nan 8.190 nan 0.000 0.466 226 L N 7.014 128.024 121.223 -0.355 0.000 2.313 226 L HA 0.406 4.812 4.340 0.111 0.000 0.282 226 L C -0.326 176.485 176.870 -0.098 0.000 1.092 226 L CA 0.150 54.794 54.840 -0.326 0.000 0.831 226 L CB 0.079 41.963 42.059 -0.292 0.000 1.159 226 L HN 0.507 nan 8.230 nan 0.000 0.442 227 Y N 4.674 124.896 120.300 -0.130 0.000 2.346 227 Y HA 0.574 5.191 4.550 0.110 0.000 0.330 227 Y C 1.170 177.064 175.900 -0.010 0.000 1.178 227 Y CA -0.137 57.925 58.100 -0.063 0.000 1.331 227 Y CB 1.222 39.666 38.460 -0.028 0.000 1.253 227 Y HN 0.830 nan 8.280 nan 0.000 0.529 228 G N 0.000 108.904 108.800 0.174 0.000 5.446 228 G HA2 0.000 4.026 3.960 0.111 0.000 0.244 228 G HA3 0.000 4.026 3.960 0.111 0.000 0.244 228 G CA 0.000 45.173 45.100 0.122 0.000 0.502 228 G HN 0.000 nan 8.290 nan 0.000 0.925