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 3i2c_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASKSVS SSAYSFFHWY QQKPGQPPKL DATA SEQUENCE LIYLASNLQS GVPARFSGSG SGTDFTLNIH PVEAEDAATY YcQHSGELPF DATA SEQUENCE TFGSGTKLEI KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE THKTSTSPIV KSFNRNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.220 176.300 -0.133 0.000 2.045 1 D CA 0.000 53.955 54.000 -0.076 0.000 0.868 1 D CB 0.000 40.771 40.800 -0.049 0.000 0.688 2 I N 1.547 121.957 120.570 -0.267 0.000 2.347 2 I HA 0.189 4.359 4.170 -0.000 0.000 0.294 2 I C -0.182 175.770 176.117 -0.275 0.000 1.090 2 I CA -0.171 60.914 61.300 -0.358 0.000 1.314 2 I CB 0.689 38.220 38.000 -0.782 0.000 1.423 2 I HN 0.111 nan 8.210 nan 0.000 0.503 3 V N 7.810 127.645 119.914 -0.132 0.000 2.350 3 V HA 0.337 4.457 4.120 -0.000 0.000 0.276 3 V C 0.226 176.304 176.094 -0.026 0.000 1.028 3 V CA -0.723 61.538 62.300 -0.066 0.000 0.860 3 V CB 0.988 32.795 31.823 -0.026 0.000 0.990 3 V HN 0.401 nan 8.190 nan 0.000 0.453 4 L N 4.595 125.807 121.223 -0.019 0.000 2.276 4 L HA 0.450 4.790 4.340 -0.000 0.000 0.286 4 L C 0.330 177.245 176.870 0.076 0.000 1.061 4 L CA -0.043 54.815 54.840 0.030 0.000 0.807 4 L CB 1.140 43.184 42.059 -0.024 0.000 1.177 4 L HN 0.560 nan 8.230 nan 0.000 0.429 5 T N 3.162 117.779 114.554 0.105 0.000 2.801 5 T HA 0.259 4.609 4.350 -0.000 0.000 0.306 5 T C -0.095 174.691 174.700 0.142 0.000 1.020 5 T CA -0.415 61.750 62.100 0.108 0.000 0.948 5 T CB 0.986 69.910 68.868 0.092 0.000 0.962 5 T HN 0.494 nan 8.240 nan 0.000 0.465 6 Q N 2.216 122.104 119.800 0.147 0.000 2.235 6 Q HA 0.601 4.941 4.340 -0.000 0.000 0.250 6 Q C -0.352 175.739 176.000 0.150 0.000 0.909 6 Q CA -0.517 55.397 55.803 0.184 0.000 0.910 6 Q CB 0.992 29.849 28.738 0.198 0.000 1.223 6 Q HN 0.824 nan 8.270 nan 0.000 0.432 7 S N 2.059 117.856 115.700 0.163 0.000 2.535 7 S HA 0.634 5.104 4.470 -0.000 0.000 0.272 7 S C -2.865 171.803 174.600 0.114 0.000 1.149 7 S CA -1.302 56.968 58.200 0.117 0.000 0.888 7 S CB 1.953 65.209 63.200 0.093 0.000 1.110 7 S HN 0.373 nan 8.310 nan 0.000 0.463 8 P HA 0.458 nan 4.420 nan 0.000 0.282 8 P C 0.643 177.988 177.300 0.075 0.000 1.287 8 P CA -0.473 62.667 63.100 0.068 0.000 0.792 8 P CB 0.637 32.367 31.700 0.049 0.000 1.163 9 A N -0.600 122.256 122.820 0.060 0.000 2.072 9 A HA 0.183 4.503 4.320 -0.000 0.000 0.216 9 A C 1.000 178.617 177.584 0.054 0.000 1.156 9 A CA 1.317 53.388 52.037 0.055 0.000 0.701 9 A CB -0.594 18.433 19.000 0.044 0.000 0.816 9 A HN 0.674 nan 8.150 nan 0.000 0.458 10 S N -1.323 114.411 115.700 0.055 0.000 2.558 10 S HA 0.556 5.025 4.470 -0.000 0.000 0.277 10 S C -1.166 173.466 174.600 0.055 0.000 1.143 10 S CA -0.239 57.997 58.200 0.061 0.000 0.865 10 S CB 0.413 63.644 63.200 0.051 0.000 1.102 10 S HN 1.164 nan 8.310 nan 0.000 0.454 11 L N 1.083 122.344 121.223 0.063 0.000 2.479 11 L HA 1.081 5.421 4.340 -0.000 0.000 0.255 11 L C -1.093 175.820 176.870 0.070 0.000 1.026 11 L CA -1.213 53.658 54.840 0.052 0.000 0.842 11 L CB 1.493 43.570 42.059 0.030 0.000 1.444 11 L HN 0.960 nan 8.230 nan 0.000 0.409 12 A N 1.688 124.549 122.820 0.068 0.000 2.335 12 A HA 0.798 5.118 4.320 -0.000 0.000 0.304 12 A C -0.712 176.912 177.584 0.065 0.000 1.118 12 A CA -0.259 51.834 52.037 0.094 0.000 0.757 12 A CB 1.565 20.642 19.000 0.128 0.000 1.188 12 A HN 1.468 nan 8.150 nan 0.000 0.460 13 V N 0.312 120.257 119.914 0.051 0.000 2.962 13 V HA 0.852 4.972 4.120 -0.000 0.000 0.313 13 V C -0.043 176.056 176.094 0.008 0.000 1.099 13 V CA -0.560 61.753 62.300 0.021 0.000 0.971 13 V CB 1.677 33.497 31.823 -0.006 0.000 1.028 13 V HN 0.752 nan 8.190 nan 0.000 0.430 14 S N 2.758 118.456 115.700 -0.002 0.000 2.617 14 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 14 S C -0.155 174.422 174.600 -0.038 0.000 1.292 14 S CA -0.430 57.758 58.200 -0.020 0.000 1.010 14 S CB 0.904 64.097 63.200 -0.012 0.000 0.944 14 S HN 0.708 nan 8.310 nan 0.000 0.536 15 L N 2.387 123.579 121.223 -0.051 0.000 2.559 15 L HA 0.274 4.613 4.340 -0.000 0.000 0.274 15 L C 1.550 178.380 176.870 -0.068 0.000 1.205 15 L CA 1.404 56.206 54.840 -0.062 0.000 0.907 15 L CB -0.553 41.469 42.059 -0.062 0.000 1.153 15 L HN 1.023 nan 8.230 nan 0.000 0.490 16 G N 1.492 110.233 108.800 -0.099 0.000 2.241 16 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 16 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 16 G C 0.404 175.235 174.900 -0.113 0.000 0.998 16 G CA 0.158 45.177 45.100 -0.134 0.000 0.621 16 G HN 0.550 nan 8.290 nan 0.000 0.519 17 Q N 0.035 119.808 119.800 -0.046 0.000 2.316 17 Q HA 0.709 5.049 4.340 -0.000 0.000 0.215 17 Q C 0.712 176.754 176.000 0.070 0.000 1.020 17 Q CA -0.378 55.441 55.803 0.026 0.000 0.970 17 Q CB 0.374 29.115 28.738 0.006 0.000 1.187 17 Q HN 0.458 nan 8.270 nan 0.000 0.546 18 R N -0.093 120.463 120.500 0.093 0.000 2.368 18 R HA 0.706 5.046 4.340 -0.000 0.000 0.302 18 R C -1.577 174.699 176.300 -0.040 0.000 1.002 18 R CA -0.239 55.891 56.100 0.051 0.000 0.929 18 R CB 0.882 31.170 30.300 -0.021 0.000 1.073 18 R HN 0.585 nan 8.270 nan 0.000 0.464 19 A N 2.777 125.541 122.820 -0.094 0.000 2.343 19 A HA 0.535 4.855 4.320 -0.000 0.000 0.316 19 A C -1.085 176.398 177.584 -0.167 0.000 1.104 19 A CA -0.570 51.391 52.037 -0.127 0.000 0.768 19 A CB 1.969 20.873 19.000 -0.160 0.000 1.213 19 A HN 0.674 nan 8.150 nan 0.000 0.456 20 T N 2.715 117.188 114.554 -0.136 0.000 2.840 20 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 20 T C -0.694 173.934 174.700 -0.120 0.000 0.991 20 T CA 0.053 62.068 62.100 -0.141 0.000 0.964 20 T CB 0.486 69.296 68.868 -0.096 0.000 0.954 20 T HN 0.453 nan 8.240 nan 0.000 0.438 21 I N 2.649 123.115 120.570 -0.174 0.000 2.418 21 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 21 I C 0.158 176.301 176.117 0.044 0.000 1.008 21 I CA -0.473 60.772 61.300 -0.091 0.000 1.104 21 I CB 1.822 39.714 38.000 -0.181 0.000 1.264 21 I HN 0.500 nan 8.210 nan 0.000 0.438 22 S N 4.373 120.183 115.700 0.183 0.000 2.608 22 S HA 0.573 5.043 4.470 -0.000 0.000 0.291 22 S C -0.865 173.987 174.600 0.419 0.000 1.146 22 S CA -0.614 57.750 58.200 0.274 0.000 1.043 22 S CB 1.914 65.209 63.200 0.158 0.000 1.037 22 S HN 0.728 nan 8.310 nan 0.000 0.520 23 c N 3.084 121.961 118.600 0.461 0.000 2.551 23 c HA 0.617 5.186 4.570 -0.000 0.000 0.332 23 c C -0.671 173.635 174.090 0.361 0.000 1.139 23 c CA -0.567 56.012 56.329 0.416 0.000 1.328 23 c CB 0.488 43.256 42.510 0.430 0.000 1.903 23 c HN 0.990 nan 8.230 nan 0.000 0.459 24 R N 3.063 123.726 120.500 0.272 0.000 2.664 24 R HA 0.826 5.166 4.340 -0.000 0.000 0.286 24 R C -0.608 175.837 176.300 0.242 0.000 0.967 24 R CA -0.309 55.928 56.100 0.229 0.000 0.933 24 R CB 2.037 32.422 30.300 0.142 0.000 1.146 24 R HN 0.857 nan 8.270 nan 0.000 0.468 25 A N 1.140 124.106 122.820 0.243 0.000 2.386 25 A HA 0.474 4.794 4.320 -0.000 0.000 0.311 25 A C -0.438 177.205 177.584 0.098 0.000 1.068 25 A CA -0.756 51.396 52.037 0.192 0.000 0.743 25 A CB 1.437 20.634 19.000 0.328 0.000 1.258 25 A HN 0.761 nan 8.150 nan 0.000 0.429 26 S N 1.320 117.043 115.700 0.038 0.000 2.576 26 S HA 0.450 4.919 4.470 -0.000 0.000 0.276 26 S C -0.202 174.400 174.600 0.005 0.000 1.339 26 S CA -0.513 57.696 58.200 0.014 0.000 1.039 26 S CB 0.343 63.538 63.200 -0.008 0.000 0.902 26 S HN 0.571 nan 8.310 nan 0.000 0.516 27 K N 1.333 121.736 120.400 0.006 0.000 2.144 27 K HA 0.612 4.932 4.320 -0.000 0.000 0.270 27 K C 0.267 176.856 176.600 -0.019 0.000 1.005 27 K CA -0.453 55.834 56.287 0.001 0.000 0.932 27 K CB 1.076 33.578 32.500 0.003 0.000 1.021 27 K HN 0.526 nan 8.250 nan 0.000 0.462 28 S N 0.412 116.096 115.700 -0.025 0.000 2.753 28 S HA 0.420 4.890 4.470 -0.000 0.000 0.302 28 S C 0.851 175.436 174.600 -0.025 0.000 1.104 28 S CA -0.879 57.303 58.200 -0.030 0.000 0.968 28 S CB 0.805 63.981 63.200 -0.041 0.000 1.278 28 S HN 0.310 nan 8.310 nan 0.000 0.549 29 V N 0.650 120.551 119.914 -0.023 0.000 2.339 29 V HA 0.193 4.313 4.120 -0.000 0.000 0.234 29 V C 1.330 177.410 176.094 -0.024 0.000 1.053 29 V CA 0.745 63.033 62.300 -0.020 0.000 1.042 29 V CB -0.710 31.105 31.823 -0.013 0.000 0.678 29 V HN 0.734 nan 8.190 nan 0.000 0.475 30 S N -0.097 115.591 115.700 -0.021 0.000 2.562 30 S HA 0.058 4.528 4.470 -0.000 0.000 0.281 30 S C 1.537 176.114 174.600 -0.038 0.000 1.333 30 S CA 0.475 58.663 58.200 -0.019 0.000 1.052 30 S CB 1.025 64.221 63.200 -0.007 0.000 0.884 30 S HN 0.409 nan 8.310 nan 0.000 0.506 31 S N 2.817 118.494 115.700 -0.038 0.000 2.399 31 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 31 S C 1.295 175.852 174.600 -0.072 0.000 1.022 31 S CA 1.199 59.361 58.200 -0.063 0.000 0.983 31 S CB -0.299 62.877 63.200 -0.039 0.000 0.803 31 S HN 0.765 nan 8.310 nan 0.000 0.480 32 S N 0.809 116.500 115.700 -0.015 0.000 3.716 32 S HA 0.475 4.945 4.470 -0.000 0.000 0.254 32 S C 0.330 174.938 174.600 0.014 0.000 1.209 32 S CA 0.115 58.334 58.200 0.032 0.000 1.026 32 S CB -0.394 62.834 63.200 0.047 0.000 1.625 32 S HN 0.533 nan 8.310 nan 0.000 0.500 33 A N 3.384 126.176 122.820 -0.047 0.000 2.185 33 A HA 0.612 4.931 4.320 -0.000 0.000 0.208 33 A C -0.098 177.477 177.584 -0.015 0.000 2.237 33 A CA -0.342 51.652 52.037 -0.072 0.000 1.587 33 A CB -0.371 18.548 19.000 -0.136 0.000 1.091 33 A HN 0.870 nan 8.150 nan 0.000 0.449 34 Y N 0.496 120.730 120.300 -0.110 0.000 2.908 34 Y HA -0.129 4.421 4.550 -0.000 0.000 0.107 34 Y C 0.294 175.781 175.900 -0.688 0.000 1.948 34 Y CA 0.324 58.297 58.100 -0.211 0.000 1.029 34 Y CB -1.694 36.744 38.460 -0.037 0.000 1.668 34 Y HN 0.646 nan 8.280 nan 0.000 0.326 35 S N 1.446 116.836 115.700 -0.517 0.000 2.503 35 S HA 0.948 5.418 4.470 -0.000 0.000 0.301 35 S C -0.664 173.594 174.600 -0.571 0.000 1.087 35 S CA -0.850 56.912 58.200 -0.731 0.000 1.042 35 S CB 2.013 65.105 63.200 -0.180 0.000 1.043 35 S HN 0.274 nan 8.310 nan 0.000 0.489 36 F N 0.562 120.451 119.950 -0.102 0.000 2.598 36 F HA 0.760 5.287 4.527 -0.000 0.000 0.327 36 F C -0.483 175.196 175.800 -0.202 0.000 1.057 36 F CA -1.671 56.291 58.000 -0.063 0.000 0.957 36 F CB 0.749 39.731 39.000 -0.030 0.000 1.278 36 F HN 0.492 nan 8.300 nan 0.000 0.484 37 F N 0.268 119.965 119.950 -0.422 0.000 2.538 37 F HA 0.609 5.135 4.527 -0.000 0.000 0.325 37 F C -0.099 175.198 175.800 -0.837 0.000 1.066 37 F CA -0.717 56.892 58.000 -0.652 0.000 0.946 37 F CB 1.522 39.880 39.000 -1.070 0.000 1.199 37 F HN 0.338 nan 8.300 nan 0.000 0.473 38 H N 0.516 119.471 119.070 -0.191 0.000 3.046 38 H HA 0.205 4.761 4.556 -0.000 0.000 0.361 38 H C -1.763 173.370 175.328 -0.326 0.000 1.235 38 H CA -1.025 54.935 56.048 -0.147 0.000 1.146 38 H CB 1.746 31.431 29.762 -0.129 0.000 1.859 38 H HN 0.615 nan 8.280 nan 0.000 0.548 39 W N 1.254 122.511 121.300 -0.072 0.000 2.736 39 W HA 0.492 5.152 4.660 -0.000 0.000 0.335 39 W C -0.994 175.390 176.519 -0.225 0.000 1.059 39 W CA -0.501 56.850 57.345 0.010 0.000 1.226 39 W CB 1.317 30.861 29.460 0.140 0.000 1.416 39 W HN 0.374 nan 8.180 nan 0.000 0.505 40 Y N 1.231 121.878 120.300 0.578 0.000 2.462 40 Y HA 0.337 4.886 4.550 -0.001 0.000 0.346 40 Y C -0.122 176.000 175.900 0.370 0.000 0.976 40 Y CA -1.318 57.022 58.100 0.400 0.000 1.044 40 Y CB 2.167 40.832 38.460 0.342 0.000 1.230 40 Y HN 0.278 nan 8.280 nan 0.000 0.455 41 Q N 3.219 123.198 119.800 0.299 0.000 2.322 41 Q HA 0.354 4.694 4.340 -0.000 0.000 0.265 41 Q C -1.418 174.576 176.000 -0.010 0.000 0.985 41 Q CA -0.821 54.947 55.803 -0.057 0.000 0.849 41 Q CB 1.671 30.352 28.738 -0.095 0.000 1.274 41 Q HN 0.809 nan 8.270 nan 0.000 0.449 42 Q N 4.140 123.899 119.800 -0.068 0.000 2.327 42 Q HA 0.350 4.689 4.340 -0.000 0.000 0.270 42 Q C -1.308 174.669 176.000 -0.038 0.000 1.022 42 Q CA -0.616 55.192 55.803 0.007 0.000 0.773 42 Q CB 1.266 30.074 28.738 0.118 0.000 1.251 42 Q HN 0.479 nan 8.270 nan 0.000 0.457 43 K N 4.261 124.647 120.400 -0.023 0.000 2.098 43 K HA 0.334 4.653 4.320 -0.000 0.000 0.258 43 K C -2.013 174.590 176.600 0.006 0.000 0.973 43 K CA -1.845 54.435 56.287 -0.012 0.000 0.898 43 K CB 0.994 33.491 32.500 -0.006 0.000 1.057 43 K HN 0.414 nan 8.250 nan 0.000 0.447 44 P HA -0.280 nan 4.420 nan 0.000 0.240 44 P C 0.667 177.977 177.300 0.017 0.000 0.765 44 P CA 1.682 64.795 63.100 0.023 0.000 1.100 44 P CB -0.129 31.582 31.700 0.019 0.000 0.753 45 G N -0.469 108.337 108.800 0.009 0.000 3.943 45 G HA2 0.230 4.190 3.960 -0.000 0.000 0.275 45 G HA3 0.230 4.190 3.960 -0.000 0.000 0.275 45 G C -0.190 174.707 174.900 -0.005 0.000 1.234 45 G CA -0.021 45.081 45.100 0.003 0.000 1.522 45 G HN 0.301 nan 8.290 nan 0.000 0.636 46 Q N 0.419 120.215 119.800 -0.007 0.000 2.389 46 Q HA 0.330 4.670 4.340 -0.000 0.000 0.277 46 Q C -2.648 173.339 176.000 -0.022 0.000 1.082 46 Q CA -1.992 53.805 55.803 -0.011 0.000 0.810 46 Q CB 3.182 31.917 28.738 -0.005 0.000 1.374 46 Q HN 0.121 nan 8.270 nan 0.000 0.422 47 P HA 0.096 nan 4.420 nan 0.000 0.268 47 P C -2.504 174.781 177.300 -0.025 0.000 1.205 47 P CA -1.012 62.060 63.100 -0.046 0.000 0.771 47 P CB -0.320 31.356 31.700 -0.041 0.000 0.858 48 P HA 0.069 nan 4.420 nan 0.000 0.267 48 P C -0.326 177.039 177.300 0.110 0.000 1.201 48 P CA 0.330 63.448 63.100 0.030 0.000 0.775 48 P CB 0.530 32.204 31.700 -0.043 0.000 0.854 49 K N 2.250 122.760 120.400 0.183 0.000 2.292 49 K HA 0.370 4.690 4.320 -0.000 0.000 0.257 49 K C -0.731 176.029 176.600 0.267 0.000 0.940 49 K CA -1.071 55.321 56.287 0.174 0.000 0.811 49 K CB 0.935 33.478 32.500 0.071 0.000 1.120 49 K HN 0.266 nan 8.250 nan 0.000 0.428 50 L N 5.814 127.191 121.223 0.257 0.000 2.477 50 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 50 L C -0.054 176.816 176.870 -0.001 0.000 1.157 50 L CA 0.526 55.411 54.840 0.075 0.000 0.889 50 L CB 0.372 42.492 42.059 0.101 0.000 1.158 50 L HN 0.898 nan 8.230 nan 0.000 0.473 51 L N 5.033 126.227 121.223 -0.049 0.000 2.356 51 L HA 0.333 4.672 4.340 -0.000 0.000 0.193 51 L C 0.226 177.106 176.870 0.018 0.000 1.087 51 L CA 0.270 55.068 54.840 -0.069 0.000 0.817 51 L CB 0.152 42.144 42.059 -0.112 0.000 1.035 51 L HN 0.490 nan 8.230 nan 0.000 0.482 52 I N -0.711 119.921 120.570 0.103 0.000 2.533 52 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 52 I C -1.263 174.984 176.117 0.218 0.000 1.056 52 I CA -0.797 60.580 61.300 0.129 0.000 1.057 52 I CB 2.172 40.268 38.000 0.160 0.000 1.240 52 I HN -0.015 nan 8.210 nan 0.000 0.423 53 Y N 5.543 125.945 120.300 0.169 0.000 2.387 53 Y HA 0.688 5.238 4.550 -0.001 0.000 0.336 53 Y C -0.017 175.910 175.900 0.046 0.000 1.067 53 Y CA -1.744 56.508 58.100 0.253 0.000 1.114 53 Y CB 1.016 39.638 38.460 0.271 0.000 1.208 53 Y HN 0.474 nan 8.280 nan 0.000 0.458 54 L N 3.096 124.281 121.223 -0.063 0.000 3.887 54 L HA -0.303 4.036 4.340 -0.000 0.000 0.546 54 L C 0.944 177.848 176.870 0.057 0.000 1.196 54 L CA 1.503 56.301 54.840 -0.069 0.000 0.777 54 L CB -1.502 40.606 42.059 0.082 0.000 1.346 54 L HN 1.677 nan 8.230 nan 0.000 0.810 55 A N 0.305 123.195 122.820 0.117 0.000 2.066 55 A HA -0.402 3.918 4.320 -0.000 0.000 0.231 55 A C 1.737 179.473 177.584 0.253 0.000 0.465 55 A CA 2.933 55.179 52.037 0.348 0.000 1.110 55 A CB -2.077 17.251 19.000 0.546 0.000 1.434 55 A HN 2.148 nan 8.150 nan 0.000 0.706 56 S N -1.434 114.324 115.700 0.097 0.000 2.684 56 S HA 0.233 4.703 4.470 -0.000 0.000 0.268 56 S C 0.098 174.648 174.600 -0.083 0.000 1.075 56 S CA 0.327 58.542 58.200 0.025 0.000 1.184 56 S CB -0.104 63.109 63.200 0.023 0.000 1.129 56 S HN 0.707 nan 8.310 nan 0.000 0.630 57 N N 2.351 120.913 118.700 -0.231 0.000 2.520 57 N HA 0.372 5.112 4.740 -0.000 0.000 0.273 57 N C -0.963 174.259 175.510 -0.481 0.000 1.155 57 N CA -0.319 52.456 53.050 -0.459 0.000 0.967 57 N CB 1.378 39.315 38.487 -0.918 0.000 1.092 57 N HN 0.266 nan 8.380 nan 0.000 0.457 58 L N 1.650 122.709 121.223 -0.273 0.000 2.375 58 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 58 L C 0.200 177.051 176.870 -0.031 0.000 1.107 58 L CA -0.308 54.467 54.840 -0.107 0.000 0.806 58 L CB 0.999 43.049 42.059 -0.015 0.000 1.146 58 L HN 0.443 nan 8.230 nan 0.000 0.447 59 Q N 1.763 121.599 119.800 0.059 0.000 2.259 59 Q HA 0.344 4.684 4.340 -0.000 0.000 0.246 59 Q C -0.651 175.410 176.000 0.102 0.000 0.920 59 Q CA 0.008 55.903 55.803 0.154 0.000 0.895 59 Q CB 1.285 30.108 28.738 0.141 0.000 1.220 59 Q HN 0.727 nan 8.270 nan 0.000 0.439 60 S N 2.571 118.338 115.700 0.111 0.000 2.506 60 S HA 0.408 4.878 4.470 -0.000 0.000 0.291 60 S C 0.865 175.496 174.600 0.051 0.000 1.230 60 S CA 0.446 58.690 58.200 0.073 0.000 1.107 60 S CB -0.140 63.099 63.200 0.065 0.000 0.942 60 S HN 0.928 nan 8.310 nan 0.000 0.502 61 G N 1.772 110.598 108.800 0.045 0.000 2.339 61 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.209 61 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.209 61 G C 0.197 175.118 174.900 0.035 0.000 1.015 61 G CA -0.279 44.842 45.100 0.035 0.000 0.635 61 G HN 1.446 nan 8.290 nan 0.000 0.499 62 V N 0.904 120.835 119.914 0.027 0.000 2.555 62 V HA 0.694 4.814 4.120 -0.000 0.000 0.286 62 V C -1.366 174.785 176.094 0.095 0.000 1.044 62 V CA -1.688 60.623 62.300 0.018 0.000 1.026 62 V CB 0.700 32.462 31.823 -0.102 0.000 0.981 62 V HN 0.196 nan 8.190 nan 0.000 0.480 63 P HA 0.274 nan 4.420 nan 0.000 0.271 63 P C 0.777 178.180 177.300 0.172 0.000 1.233 63 P CA 0.207 63.402 63.100 0.159 0.000 0.789 63 P CB 0.600 32.400 31.700 0.166 0.000 0.951 64 A N 1.972 124.851 122.820 0.098 0.000 2.234 64 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 64 A C 1.638 179.257 177.584 0.059 0.000 1.167 64 A CA 1.133 53.212 52.037 0.070 0.000 0.698 64 A CB -0.882 18.141 19.000 0.039 0.000 0.779 64 A HN 0.620 nan 8.150 nan 0.000 0.475 65 R N -2.074 118.456 120.500 0.050 0.000 2.297 65 R HA 0.214 4.554 4.340 -0.000 0.000 0.197 65 R C -0.689 175.493 176.300 -0.196 0.000 0.943 65 R CA -0.096 55.959 56.100 -0.076 0.000 1.038 65 R CB -0.175 30.029 30.300 -0.160 0.000 0.957 65 R HN 0.382 nan 8.270 nan 0.000 0.484 66 F N 2.246 122.183 119.950 -0.021 0.000 2.410 66 F HA 0.278 4.805 4.527 -0.001 0.000 0.349 66 F C 0.395 176.164 175.800 -0.052 0.000 1.117 66 F CA -0.362 57.612 58.000 -0.044 0.000 1.104 66 F CB 1.620 40.611 39.000 -0.015 0.000 1.122 66 F HN -0.013 nan 8.300 nan 0.000 0.483 67 S N 1.429 117.161 115.700 0.054 0.000 2.569 67 S HA 0.938 5.407 4.470 -0.000 0.000 0.280 67 S C -0.551 174.029 174.600 -0.034 0.000 1.111 67 S CA -0.964 57.243 58.200 0.012 0.000 0.887 67 S CB 1.821 65.010 63.200 -0.018 0.000 1.095 67 S HN 0.847 nan 8.310 nan 0.000 0.476 68 G N 0.180 108.979 108.800 -0.002 0.000 2.533 68 G HA2 0.803 4.763 3.960 -0.000 0.000 0.304 68 G HA3 0.803 4.763 3.960 -0.000 0.000 0.304 68 G C -0.745 174.188 174.900 0.055 0.000 1.263 68 G CA -0.480 44.639 45.100 0.032 0.000 0.964 68 G HN 1.593 nan 8.290 nan 0.000 0.479 69 S N -1.414 114.341 115.700 0.091 0.000 2.672 69 S HA 0.945 5.415 4.470 -0.000 0.000 0.271 69 S C -0.296 174.282 174.600 -0.037 0.000 1.171 69 S CA -0.011 58.203 58.200 0.022 0.000 0.817 69 S CB 1.589 64.766 63.200 -0.039 0.000 1.150 69 S HN 2.612 nan 8.310 nan 0.000 0.478 70 G N -0.154 108.501 108.800 -0.241 0.000 2.317 70 G HA2 0.433 4.393 3.960 -0.000 0.000 0.445 70 G HA3 0.433 4.393 3.960 -0.000 0.000 0.445 70 G C -1.257 173.195 174.900 -0.747 0.000 1.486 70 G CA -0.371 44.364 45.100 -0.608 0.000 0.991 70 G HN 1.213 nan 8.290 nan 0.000 0.660 71 S N -0.197 115.087 115.700 -0.694 0.000 2.526 71 S HA 0.830 5.300 4.470 -0.000 0.000 0.293 71 S C 1.190 175.523 174.600 -0.444 0.000 1.092 71 S CA 0.778 58.699 58.200 -0.465 0.000 0.980 71 S CB 1.420 64.474 63.200 -0.243 0.000 1.048 71 S HN 2.636 nan 8.310 nan 0.000 0.483 72 G N 2.738 111.393 108.800 -0.241 0.000 3.024 72 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.339 72 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.339 72 G C 1.183 176.084 174.900 0.002 0.000 1.200 72 G CA 1.889 46.941 45.100 -0.081 0.000 0.968 72 G HN 1.325 nan 8.290 nan 0.000 0.593 73 T N -2.021 112.512 114.554 -0.036 0.000 2.990 73 T HA 0.398 4.747 4.350 -0.000 0.000 0.249 73 T C 0.467 175.206 174.700 0.065 0.000 1.039 73 T CA 1.178 63.328 62.100 0.082 0.000 1.036 73 T CB 0.393 69.301 68.868 0.067 0.000 0.994 73 T HN 0.430 nan 8.240 nan 0.000 0.489 74 D N 0.697 121.002 120.400 -0.159 0.000 2.280 74 D HA 0.588 5.228 4.640 -0.000 0.000 0.236 74 D C -1.301 174.759 176.300 -0.399 0.000 1.082 74 D CA -0.232 53.688 54.000 -0.132 0.000 0.834 74 D CB 0.893 41.629 40.800 -0.105 0.000 1.100 74 D HN 0.256 nan 8.370 nan 0.000 0.486 75 F N 0.732 120.639 119.950 -0.072 0.000 2.576 75 F HA 0.555 5.082 4.527 -0.000 0.000 0.313 75 F C 0.230 176.179 175.800 0.250 0.000 1.078 75 F CA -0.668 57.340 58.000 0.013 0.000 0.921 75 F CB 2.491 41.402 39.000 -0.149 0.000 1.232 75 F HN 0.034 nan 8.300 nan 0.000 0.459 76 T N 3.301 118.083 114.554 0.380 0.000 2.916 76 T HA 0.539 4.889 4.350 -0.000 0.000 0.298 76 T C -1.752 172.902 174.700 -0.075 0.000 1.031 76 T CA -0.496 61.694 62.100 0.151 0.000 0.993 76 T CB 1.796 70.674 68.868 0.016 0.000 1.045 76 T HN 0.416 nan 8.240 nan 0.000 0.454 77 L N 3.734 124.672 121.223 -0.474 0.000 2.313 77 L HA 0.600 4.940 4.340 -0.000 0.000 0.283 77 L C -0.714 175.905 176.870 -0.420 0.000 1.013 77 L CA -0.324 54.083 54.840 -0.721 0.000 0.816 77 L CB 1.077 42.242 42.059 -1.492 0.000 1.236 77 L HN 0.485 nan 8.230 nan 0.000 0.419 78 N N 6.036 124.562 118.700 -0.291 0.000 2.400 78 N HA 0.509 5.249 4.740 -0.000 0.000 0.288 78 N C -1.210 174.125 175.510 -0.290 0.000 1.024 78 N CA -0.264 52.645 53.050 -0.236 0.000 0.894 78 N CB 2.080 40.472 38.487 -0.159 0.000 1.173 78 N HN 0.552 nan 8.380 nan 0.000 0.487 79 I N 2.196 122.566 120.570 -0.334 0.000 2.411 79 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 79 I C -0.723 175.251 176.117 -0.238 0.000 1.012 79 I CA -0.540 60.474 61.300 -0.477 0.000 1.119 79 I CB 1.059 38.684 38.000 -0.624 0.000 1.261 79 I HN 0.495 nan 8.210 nan 0.000 0.448 80 H N 7.583 126.467 119.070 -0.311 0.000 3.128 80 H HA 0.434 4.990 4.556 0.000 0.000 0.336 80 H C -2.982 172.248 175.328 -0.164 0.000 1.026 80 H CA -1.170 54.759 56.048 -0.200 0.000 1.376 80 H CB 2.406 32.078 29.762 -0.149 0.000 1.882 80 H HN 0.255 nan 8.280 nan 0.000 0.479 81 P HA 0.165 nan 4.420 nan 0.000 0.282 81 P C -0.588 176.533 177.300 -0.299 0.000 1.249 81 P CA -0.560 62.198 63.100 -0.569 0.000 0.806 81 P CB 1.908 33.316 31.700 -0.488 0.000 0.984 82 V N 3.024 122.806 119.914 -0.220 0.000 2.555 82 V HA 0.121 4.240 4.120 -0.000 0.000 0.286 82 V C 0.788 176.815 176.094 -0.112 0.000 1.044 82 V CA 0.226 62.431 62.300 -0.159 0.000 1.026 82 V CB 0.100 31.855 31.823 -0.113 0.000 0.981 82 V HN 0.556 nan 8.190 nan 0.000 0.480 83 E N 2.690 122.844 120.200 -0.075 0.000 2.263 83 E HA 0.566 4.916 4.350 -0.000 0.000 0.264 83 E C 0.844 177.437 176.600 -0.012 0.000 0.923 83 E CA -0.410 55.966 56.400 -0.041 0.000 0.802 83 E CB 1.904 31.591 29.700 -0.022 0.000 1.228 83 E HN 0.612 nan 8.360 nan 0.000 0.417 84 A N 1.663 124.471 122.820 -0.020 0.000 1.986 84 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 84 A C 1.837 179.425 177.584 0.006 0.000 1.171 84 A CA 2.102 54.127 52.037 -0.021 0.000 0.640 84 A CB -0.673 18.303 19.000 -0.039 0.000 0.811 84 A HN 0.762 nan 8.150 nan 0.000 0.451 85 E N -0.538 119.680 120.200 0.030 0.000 2.478 85 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 85 E C 0.108 176.774 176.600 0.110 0.000 1.046 85 E CA 0.952 57.385 56.400 0.055 0.000 0.870 85 E CB -0.300 29.435 29.700 0.059 0.000 0.818 85 E HN 0.475 nan 8.360 nan 0.000 0.527 86 D N 1.612 122.096 120.400 0.140 0.000 2.363 86 D HA 0.051 4.691 4.640 -0.000 0.000 0.220 86 D C 0.265 176.721 176.300 0.260 0.000 0.994 86 D CA 0.561 54.716 54.000 0.258 0.000 0.890 86 D CB 0.136 41.055 40.800 0.197 0.000 0.906 86 D HN 0.279 nan 8.370 nan 0.000 0.530 87 A N 0.740 123.644 122.820 0.140 0.000 2.535 87 A HA 0.469 4.788 4.320 -0.000 0.000 0.290 87 A C 0.442 178.082 177.584 0.093 0.000 1.270 87 A CA 0.389 52.495 52.037 0.114 0.000 0.937 87 A CB -0.406 18.617 19.000 0.038 0.000 1.096 87 A HN 0.181 nan 8.150 nan 0.000 0.534 88 A N 2.225 125.114 122.820 0.114 0.000 2.493 88 A HA 0.846 5.166 4.320 -0.000 0.000 0.300 88 A C -0.238 177.306 177.584 -0.067 0.000 1.152 88 A CA -0.450 51.558 52.037 -0.048 0.000 0.643 88 A CB 0.547 19.398 19.000 -0.248 0.000 1.316 88 A HN 0.653 nan 8.150 nan 0.000 0.469 89 T N 0.599 115.045 114.554 -0.179 0.000 2.855 89 T HA 0.648 4.998 4.350 -0.000 0.000 0.281 89 T C -1.548 172.975 174.700 -0.295 0.000 1.007 89 T CA 0.197 62.222 62.100 -0.126 0.000 1.009 89 T CB 0.580 69.410 68.868 -0.064 0.000 0.983 89 T HN 0.353 nan 8.240 nan 0.000 0.455 90 Y N 1.314 121.596 120.300 -0.030 0.000 2.364 90 Y HA 0.566 5.116 4.550 -0.000 0.000 0.340 90 Y C -0.686 175.265 175.900 0.085 0.000 0.975 90 Y CA -0.973 57.227 58.100 0.167 0.000 1.089 90 Y CB 1.349 39.961 38.460 0.254 0.000 1.192 90 Y HN 0.586 nan 8.280 nan 0.000 0.454 91 Y N 1.698 122.343 120.300 0.575 0.000 2.409 91 Y HA 0.516 5.066 4.550 -0.001 0.000 0.343 91 Y C 0.084 176.199 175.900 0.359 0.000 0.973 91 Y CA -1.382 56.984 58.100 0.445 0.000 1.064 91 Y CB 1.319 39.986 38.460 0.344 0.000 1.207 91 Y HN 0.735 nan 8.280 nan 0.000 0.452 92 c N 1.768 120.412 118.600 0.074 0.000 2.382 92 c HA 0.765 5.335 4.570 -0.000 0.000 0.363 92 c C -0.382 173.614 174.090 -0.155 0.000 1.213 92 c CA -0.598 55.409 56.329 -0.537 0.000 2.363 92 c CB 1.213 43.090 42.510 -1.054 0.000 2.397 92 c HN 0.865 nan 8.230 nan 0.000 0.573 93 Q N 0.849 120.434 119.800 -0.359 0.000 2.416 93 Q HA 0.356 4.696 4.340 -0.000 0.000 0.281 93 Q C -1.744 173.872 176.000 -0.640 0.000 1.067 93 Q CA -0.252 55.309 55.803 -0.402 0.000 0.809 93 Q CB 2.095 30.759 28.738 -0.124 0.000 1.418 93 Q HN 1.058 nan 8.270 nan 0.000 0.411 94 H N 1.247 119.881 119.070 -0.726 0.000 2.524 94 H HA 0.474 5.030 4.556 -0.000 0.000 0.353 94 H C -1.116 173.830 175.328 -0.637 0.000 1.136 94 H CA -0.239 55.357 56.048 -0.753 0.000 1.193 94 H CB 2.271 31.604 29.762 -0.715 0.000 1.558 94 H HN 0.619 nan 8.280 nan 0.000 0.515 95 S N 2.120 117.091 115.700 -1.215 0.000 2.687 95 S HA 0.194 4.664 4.470 -0.000 0.000 0.247 95 S C 1.247 175.083 174.600 -1.273 0.000 1.050 95 S CA 0.176 57.634 58.200 -1.237 0.000 1.063 95 S CB 0.613 63.648 63.200 -0.275 0.000 1.039 95 S HN 0.837 nan 8.310 nan 0.000 0.580 96 G N 2.417 110.444 108.800 -1.289 0.000 2.586 96 G HA2 0.070 4.030 3.960 -0.000 0.000 0.199 96 G HA3 0.070 4.030 3.960 -0.000 0.000 0.199 96 G C 0.019 174.651 174.900 -0.446 0.000 1.614 96 G CA -0.239 44.364 45.100 -0.829 0.000 0.921 96 G HN 0.577 nan 8.290 nan 0.000 0.428 97 E N 0.789 120.864 120.200 -0.208 0.000 2.414 97 E HA 0.250 4.600 4.350 -0.000 0.000 0.263 97 E C -0.336 176.304 176.600 0.065 0.000 1.000 97 E CA -0.373 56.015 56.400 -0.020 0.000 0.914 97 E CB 0.705 30.419 29.700 0.023 0.000 0.948 97 E HN 0.210 nan 8.360 nan 0.000 0.444 98 L N 3.463 124.752 121.223 0.110 0.000 2.467 98 L HA 0.220 4.559 4.340 -0.000 0.000 0.270 98 L C -1.508 175.435 176.870 0.122 0.000 1.205 98 L CA -1.767 53.180 54.840 0.179 0.000 0.828 98 L CB -0.323 41.829 42.059 0.155 0.000 1.101 98 L HN 0.583 nan 8.230 nan 0.000 0.479 99 P HA 0.190 nan 4.420 nan 0.000 0.276 99 P C -0.830 176.635 177.300 0.274 0.000 1.244 99 P CA -0.496 62.721 63.100 0.195 0.000 0.801 99 P CB 0.526 32.295 31.700 0.115 0.000 1.006 100 F N 0.988 120.933 119.950 -0.008 0.000 2.538 100 F HA 0.241 4.767 4.527 -0.000 0.000 0.371 100 F C 1.542 177.285 175.800 -0.095 0.000 1.087 100 F CA 0.552 58.508 58.000 -0.074 0.000 1.250 100 F CB -0.091 38.813 39.000 -0.159 0.000 1.110 100 F HN 0.255 nan 8.300 nan 0.000 0.570 101 T N 0.756 115.294 114.554 -0.027 0.000 2.906 101 T HA 0.751 5.101 4.350 -0.000 0.000 0.295 101 T C -0.904 173.622 174.700 -0.290 0.000 1.061 101 T CA -0.814 61.238 62.100 -0.080 0.000 1.000 101 T CB 1.352 70.179 68.868 -0.068 0.000 1.103 101 T HN 0.163 nan 8.240 nan 0.000 0.486 102 F N 0.377 120.321 119.950 -0.010 0.000 2.507 102 F HA 0.704 5.231 4.527 -0.000 0.000 0.327 102 F C 1.258 177.076 175.800 0.030 0.000 1.068 102 F CA -0.535 57.462 58.000 -0.005 0.000 0.965 102 F CB 1.744 40.730 39.000 -0.023 0.000 1.192 102 F HN 1.015 nan 8.300 nan 0.000 0.476 103 G N 0.001 108.960 108.800 0.265 0.000 2.616 103 G HA2 0.208 4.168 3.960 -0.000 0.000 0.268 103 G HA3 0.208 4.168 3.960 -0.000 0.000 0.268 103 G C 0.745 175.835 174.900 0.316 0.000 1.213 103 G CA -0.297 44.934 45.100 0.219 0.000 0.926 103 G HN 0.653 nan 8.290 nan 0.000 0.523 104 S N -1.051 114.780 115.700 0.218 0.000 2.428 104 S HA 0.289 4.758 4.470 -0.000 0.000 0.230 104 S C 1.132 175.833 174.600 0.168 0.000 1.014 104 S CA 1.526 59.842 58.200 0.193 0.000 0.957 104 S CB -0.655 62.621 63.200 0.127 0.000 0.784 104 S HN 2.073 nan 8.310 nan 0.000 0.499 105 G N -0.764 108.061 108.800 0.041 0.000 2.640 105 G HA2 0.028 3.988 3.960 -0.000 0.000 0.686 105 G HA3 0.028 3.988 3.960 -0.000 0.000 0.686 105 G C -0.795 174.040 174.900 -0.108 0.000 1.229 105 G CA -0.496 44.396 45.100 -0.348 0.000 0.796 105 G HN 0.255 nan 8.290 nan 0.000 0.654 106 T N 1.761 116.263 114.554 -0.087 0.000 3.031 106 T HA 0.502 4.852 4.350 -0.000 0.000 0.305 106 T C -0.146 174.631 174.700 0.129 0.000 0.985 106 T CA -0.702 61.443 62.100 0.075 0.000 1.008 106 T CB 1.743 70.710 68.868 0.166 0.000 1.005 106 T HN 0.712 nan 8.240 nan 0.000 0.444 107 K N 3.744 124.206 120.400 0.104 0.000 2.183 107 K HA 0.494 4.814 4.320 -0.000 0.000 0.274 107 K C -0.793 175.909 176.600 0.169 0.000 1.009 107 K CA -0.728 55.639 56.287 0.134 0.000 0.888 107 K CB 0.878 33.432 32.500 0.092 0.000 1.078 107 K HN 0.528 nan 8.250 nan 0.000 0.459 108 L N 4.774 126.138 121.223 0.235 0.000 2.259 108 L HA 0.220 4.560 4.340 -0.000 0.000 0.288 108 L C -0.054 176.919 176.870 0.172 0.000 1.051 108 L CA -0.319 54.642 54.840 0.202 0.000 0.824 108 L CB 0.874 43.102 42.059 0.283 0.000 1.206 108 L HN 0.690 nan 8.230 nan 0.000 0.429 109 E N 4.343 124.638 120.200 0.158 0.000 2.290 109 E HA 0.151 4.500 4.350 -0.000 0.000 0.277 109 E C -0.476 176.209 176.600 0.142 0.000 1.035 109 E CA -0.525 55.990 56.400 0.191 0.000 0.873 109 E CB 1.279 31.115 29.700 0.226 0.000 1.029 109 E HN 0.387 nan 8.360 nan 0.000 0.419 110 I N 4.329 124.962 120.570 0.106 0.000 2.337 110 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 110 I C 0.684 176.803 176.117 0.004 0.000 1.046 110 I CA -0.011 61.306 61.300 0.028 0.000 1.324 110 I CB 0.581 38.562 38.000 -0.032 0.000 1.409 110 I HN 0.289 nan 8.210 nan 0.000 0.494 111 K N 7.568 127.978 120.400 0.016 0.000 2.276 111 K HA 0.348 4.668 4.320 -0.000 0.000 0.283 111 K C -0.138 176.353 176.600 -0.182 0.000 1.044 111 K CA -0.381 55.909 56.287 0.005 0.000 0.944 111 K CB 1.177 33.738 32.500 0.101 0.000 1.012 111 K HN 0.614 nan 8.250 nan 0.000 0.472 112 R N 2.479 122.719 120.500 -0.434 0.000 2.710 112 R HA 0.346 4.686 4.340 -0.000 0.000 0.270 112 R C -1.574 174.535 176.300 -0.318 0.000 1.021 112 R CA -0.529 55.312 56.100 -0.431 0.000 0.889 112 R CB 1.422 31.379 30.300 -0.572 0.000 1.243 112 R HN 0.693 nan 8.270 nan 0.000 0.464 113 A N 2.097 124.843 122.820 -0.123 0.000 2.520 113 A HA 0.125 4.444 4.320 -0.000 0.000 0.235 113 A C -0.390 177.279 177.584 0.142 0.000 1.065 113 A CA 0.194 52.244 52.037 0.022 0.000 0.764 113 A CB -0.103 18.909 19.000 0.020 0.000 1.002 113 A HN 0.677 nan 8.150 nan 0.000 0.502 114 D N 0.274 120.809 120.400 0.225 0.000 2.478 114 D HA 0.420 5.059 4.640 -0.000 0.000 0.234 114 D C 0.173 176.633 176.300 0.266 0.000 1.154 114 D CA 1.844 56.027 54.000 0.306 0.000 0.874 114 D CB 0.689 41.606 40.800 0.195 0.000 1.198 114 D HN 0.839 nan 8.370 nan 0.000 0.455 115 A N 0.879 123.915 122.820 0.360 0.000 2.488 115 A HA 0.670 4.989 4.320 -0.000 0.000 0.295 115 A C -0.655 177.140 177.584 0.352 0.000 1.045 115 A CA -0.603 51.610 52.037 0.292 0.000 0.703 115 A CB 1.392 20.537 19.000 0.241 0.000 1.271 115 A HN 0.546 nan 8.150 nan 0.000 0.400 116 A N 3.407 126.377 122.820 0.251 0.000 2.371 116 A HA 0.743 5.063 4.320 -0.000 0.000 0.257 116 A C -2.309 175.371 177.584 0.161 0.000 1.089 116 A CA -1.331 50.837 52.037 0.219 0.000 0.794 116 A CB -0.293 18.800 19.000 0.155 0.000 1.029 116 A HN 0.577 nan 8.150 nan 0.000 0.488 117 P HA 0.178 nan 4.420 nan 0.000 0.276 117 P C -0.496 176.854 177.300 0.083 0.000 1.230 117 P CA 0.091 63.249 63.100 0.097 0.000 0.776 117 P CB 0.650 32.284 31.700 -0.111 0.000 0.888 118 T N 2.664 117.285 114.554 0.112 0.000 2.723 118 T HA 0.300 4.650 4.350 -0.000 0.000 0.297 118 T C 0.294 175.056 174.700 0.103 0.000 0.925 118 T CA -0.296 61.858 62.100 0.090 0.000 1.030 118 T CB 0.126 69.046 68.868 0.087 0.000 0.905 118 T HN 0.334 nan 8.240 nan 0.000 0.502 119 V N 2.435 122.393 119.914 0.072 0.000 2.547 119 V HA 0.916 5.036 4.120 -0.000 0.000 0.299 119 V C -0.581 175.562 176.094 0.081 0.000 1.040 119 V CA -0.501 61.844 62.300 0.076 0.000 0.913 119 V CB 1.963 33.786 31.823 0.000 0.000 0.992 119 V HN 0.800 nan 8.190 nan 0.000 0.449 120 S N 6.438 122.221 115.700 0.139 0.000 2.614 120 S HA 0.594 5.064 4.470 -0.000 0.000 0.275 120 S C -0.664 173.954 174.600 0.030 0.000 1.161 120 S CA -0.408 57.828 58.200 0.060 0.000 0.969 120 S CB 1.475 64.765 63.200 0.150 0.000 1.059 120 S HN 1.067 nan 8.310 nan 0.000 0.482 121 I N 2.422 122.909 120.570 -0.138 0.000 2.566 121 I HA 0.699 4.869 4.170 -0.000 0.000 0.303 121 I C -1.695 174.201 176.117 -0.368 0.000 0.983 121 I CA -0.987 60.302 61.300 -0.018 0.000 1.235 121 I CB 0.791 38.886 38.000 0.158 0.000 1.386 121 I HN 0.640 nan 8.210 nan 0.000 0.494 122 F N 5.546 125.503 119.950 0.013 0.000 2.573 122 F HA 0.473 5.000 4.527 -0.001 0.000 0.316 122 F C -2.339 173.279 175.800 -0.303 0.000 1.148 122 F CA -1.868 56.040 58.000 -0.152 0.000 0.940 122 F CB 1.464 40.389 39.000 -0.126 0.000 1.214 122 F HN 0.266 nan 8.300 nan 0.000 0.448 123 P HA 0.238 nan 4.420 nan 0.000 0.273 123 P C -2.608 174.502 177.300 -0.318 0.000 1.250 123 P CA -1.251 61.390 63.100 -0.765 0.000 0.793 123 P CB 0.036 31.168 31.700 -0.948 0.000 1.011 124 P HA 0.074 nan 4.420 nan 0.000 0.272 124 P C -0.348 176.826 177.300 -0.209 0.000 1.223 124 P CA -0.061 62.843 63.100 -0.326 0.000 0.784 124 P CB 0.130 31.488 31.700 -0.570 0.000 0.923 125 S N 0.315 115.921 115.700 -0.157 0.000 2.565 125 S HA 0.112 4.582 4.470 -0.000 0.000 0.276 125 S C 1.106 175.657 174.600 -0.083 0.000 1.326 125 S CA -0.392 57.748 58.200 -0.099 0.000 1.045 125 S CB 0.345 63.496 63.200 -0.082 0.000 0.918 125 S HN 0.328 nan 8.310 nan 0.000 0.505 126 S N 1.701 117.371 115.700 -0.049 0.000 2.440 126 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 126 S C 1.693 176.276 174.600 -0.028 0.000 1.010 126 S CA 1.417 59.602 58.200 -0.026 0.000 0.972 126 S CB -0.417 62.778 63.200 -0.009 0.000 0.774 126 S HN 0.887 nan 8.310 nan 0.000 0.501 127 E N 1.344 121.522 120.200 -0.037 0.000 2.076 127 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 127 E C 2.175 178.750 176.600 -0.041 0.000 0.979 127 E CA 0.601 56.982 56.400 -0.033 0.000 0.807 127 E CB -0.288 29.393 29.700 -0.033 0.000 0.761 127 E HN 0.565 nan 8.360 nan 0.000 0.454 128 Q N 1.403 121.167 119.800 -0.060 0.000 2.079 128 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 128 Q C 2.381 178.341 176.000 -0.066 0.000 0.974 128 Q CA 0.790 56.551 55.803 -0.071 0.000 0.840 128 Q CB -0.029 28.648 28.738 -0.102 0.000 0.898 128 Q HN 0.280 nan 8.270 nan 0.000 0.430 129 L N 0.499 121.680 121.223 -0.070 0.000 2.043 129 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 129 L C 2.407 179.267 176.870 -0.016 0.000 1.075 129 L CA 1.823 56.637 54.840 -0.043 0.000 0.752 129 L CB -0.847 41.198 42.059 -0.023 0.000 0.891 129 L HN 0.361 nan 8.230 nan 0.000 0.432 130 T N -1.457 113.087 114.554 -0.016 0.000 2.822 130 T HA -0.139 4.210 4.350 -0.000 0.000 0.270 130 T C 1.391 176.086 174.700 -0.009 0.000 1.064 130 T CA 1.375 63.470 62.100 -0.008 0.000 1.131 130 T CB -0.333 68.529 68.868 -0.009 0.000 0.858 130 T HN 0.492 nan 8.240 nan 0.000 0.483 131 S N -0.017 115.673 115.700 -0.017 0.000 2.484 131 S HA 0.573 5.043 4.470 -0.000 0.000 0.242 131 S C 1.469 176.058 174.600 -0.017 0.000 1.158 131 S CA -0.044 58.146 58.200 -0.017 0.000 1.162 131 S CB 0.065 63.252 63.200 -0.021 0.000 0.850 131 S HN 0.650 nan 8.310 nan 0.000 0.477 132 G N 0.059 108.853 108.800 -0.010 0.000 2.220 132 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.269 132 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.269 132 G C 0.449 175.342 174.900 -0.013 0.000 0.977 132 G CA -0.059 45.039 45.100 -0.004 0.000 0.634 132 G HN 1.306 nan 8.290 nan 0.000 0.539 133 G N -1.027 107.752 108.800 -0.035 0.000 2.473 133 G HA2 0.872 4.832 3.960 -0.000 0.000 0.321 133 G HA3 0.872 4.832 3.960 -0.000 0.000 0.321 133 G C -0.548 174.287 174.900 -0.109 0.000 1.200 133 G CA -0.028 45.036 45.100 -0.060 0.000 0.963 133 G HN 1.642 nan 8.290 nan 0.000 0.483 134 A N 0.557 123.285 122.820 -0.153 0.000 2.476 134 A HA 0.709 5.029 4.320 -0.000 0.000 0.280 134 A C -0.383 177.020 177.584 -0.303 0.000 1.081 134 A CA -0.461 51.400 52.037 -0.293 0.000 0.753 134 A CB 1.325 20.061 19.000 -0.440 0.000 1.248 134 A HN 0.723 nan 8.150 nan 0.000 0.424 135 S N 1.014 116.539 115.700 -0.292 0.000 2.437 135 S HA 0.583 5.053 4.470 -0.000 0.000 0.305 135 S C -0.234 174.197 174.600 -0.281 0.000 1.109 135 S CA -0.470 57.570 58.200 -0.266 0.000 1.099 135 S CB 1.407 64.488 63.200 -0.198 0.000 1.004 135 S HN 0.649 nan 8.310 nan 0.000 0.475 136 V N 4.257 123.992 119.914 -0.298 0.000 2.370 136 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 136 V C -0.197 175.840 176.094 -0.096 0.000 1.023 136 V CA -0.617 61.579 62.300 -0.172 0.000 0.857 136 V CB 1.413 33.147 31.823 -0.149 0.000 0.985 136 V HN 0.646 nan 8.190 nan 0.000 0.443 137 V N 3.896 123.849 119.914 0.066 0.000 2.581 137 V HA 0.490 4.609 4.120 -0.000 0.000 0.303 137 V C -0.236 175.972 176.094 0.189 0.000 1.041 137 V CA -0.461 61.853 62.300 0.023 0.000 0.907 137 V CB 1.945 33.595 31.823 -0.289 0.000 0.994 137 V HN 0.989 nan 8.190 nan 0.000 0.442 138 c N 5.431 124.104 118.600 0.121 0.000 2.441 138 c HA 0.728 5.297 4.570 -0.000 0.000 0.318 138 c C -0.981 173.047 174.090 -0.104 0.000 1.222 138 c CA -0.660 55.694 56.329 0.042 0.000 1.474 138 c CB 0.394 42.872 42.510 -0.053 0.000 2.125 138 c HN 0.682 nan 8.230 nan 0.000 0.479 139 F N 6.105 126.168 119.950 0.189 0.000 2.411 139 F HA 0.559 5.087 4.527 0.001 0.000 0.352 139 F C 0.167 176.013 175.800 0.077 0.000 1.123 139 F CA -0.944 57.132 58.000 0.126 0.000 1.044 139 F CB 1.216 40.324 39.000 0.179 0.000 1.135 139 F HN 0.338 nan 8.300 nan 0.000 0.461 140 L N 4.728 126.107 121.223 0.262 0.000 2.335 140 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 140 L C -0.457 176.599 176.870 0.310 0.000 1.037 140 L CA -0.580 54.363 54.840 0.171 0.000 0.895 140 L CB 0.121 42.175 42.059 -0.009 0.000 1.266 140 L HN 0.432 nan 8.230 nan 0.000 0.439 141 N N 2.323 121.172 118.700 0.249 0.000 2.489 141 N HA 0.274 5.013 4.740 -0.000 0.000 0.284 141 N C 0.251 175.886 175.510 0.207 0.000 1.158 141 N CA -0.500 52.666 53.050 0.194 0.000 0.965 141 N CB 0.978 39.506 38.487 0.069 0.000 1.195 141 N HN 0.418 nan 8.380 nan 0.000 0.506 142 N N 0.300 119.052 118.700 0.086 0.000 2.705 142 N HA -0.212 4.528 4.740 -0.000 0.000 0.255 142 N C -0.904 174.677 175.510 0.118 0.000 1.008 142 N CA 0.625 53.697 53.050 0.037 0.000 0.742 142 N CB -1.341 37.169 38.487 0.038 0.000 0.906 142 N HN 0.426 nan 8.380 nan 0.000 0.541 143 F N -0.998 119.012 119.950 0.101 0.000 2.497 143 F HA 0.790 5.317 4.527 0.000 0.000 0.331 143 F C -0.254 175.726 175.800 0.301 0.000 1.060 143 F CA -1.281 56.775 58.000 0.093 0.000 0.989 143 F CB 0.949 39.844 39.000 -0.175 0.000 1.245 143 F HN 0.013 nan 8.300 nan 0.000 0.486 144 Y N 1.488 122.038 120.300 0.417 0.000 2.482 144 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 144 Y C -2.987 173.246 175.900 0.556 0.000 1.091 144 Y CA -2.456 55.906 58.100 0.436 0.000 1.027 144 Y CB 2.438 41.048 38.460 0.250 0.000 1.306 144 Y HN 0.457 nan 8.280 nan 0.000 0.446 145 P HA 0.249 nan 4.420 nan 0.000 0.282 145 P C -0.038 177.260 177.300 -0.005 0.000 1.287 145 P CA -0.348 62.308 63.100 -0.740 0.000 0.792 145 P CB 1.031 32.342 31.700 -0.649 0.000 1.163 146 K N -0.353 119.862 120.400 -0.308 0.000 2.218 146 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 146 K C -0.053 176.615 176.600 0.114 0.000 1.046 146 K CA 1.264 57.303 56.287 -0.414 0.000 0.933 146 K CB -0.389 31.535 32.500 -0.961 0.000 0.728 146 K HN 0.411 nan 8.250 nan 0.000 0.454 147 D N 1.022 121.456 120.400 0.057 0.000 2.383 147 D HA 0.135 4.774 4.640 -0.000 0.000 0.252 147 D C -0.221 176.189 176.300 0.184 0.000 1.166 147 D CA 0.579 54.622 54.000 0.072 0.000 0.879 147 D CB 1.038 41.834 40.800 -0.006 0.000 1.164 147 D HN 0.208 nan 8.370 nan 0.000 0.462 148 I N 1.746 122.401 120.570 0.141 0.000 2.947 148 I HA 0.233 4.403 4.170 -0.000 0.000 0.301 148 I C -1.752 174.419 176.117 0.089 0.000 1.453 148 I CA -0.672 60.650 61.300 0.036 0.000 0.984 148 I CB 2.686 40.481 38.000 -0.341 0.000 1.333 148 I HN 0.191 nan 8.210 nan 0.000 0.475 149 N N 3.518 122.228 118.700 0.016 0.000 2.287 149 N HA 0.617 5.357 4.740 -0.000 0.000 0.289 149 N C -2.138 173.350 175.510 -0.037 0.000 1.066 149 N CA -0.469 52.601 53.050 0.034 0.000 0.841 149 N CB 2.503 41.009 38.487 0.031 0.000 1.599 149 N HN 0.375 nan 8.380 nan 0.000 0.476 150 V N 3.108 123.000 119.914 -0.037 0.000 2.409 150 V HA 0.586 4.706 4.120 -0.000 0.000 0.291 150 V C -1.184 174.841 176.094 -0.114 0.000 1.020 150 V CA -0.437 61.781 62.300 -0.137 0.000 0.848 150 V CB 0.891 32.596 31.823 -0.197 0.000 0.990 150 V HN 0.655 nan 8.190 nan 0.000 0.430 151 K N 6.260 126.558 120.400 -0.171 0.000 2.235 151 K HA 0.468 4.788 4.320 -0.000 0.000 0.266 151 K C -1.461 175.032 176.600 -0.178 0.000 0.980 151 K CA -0.162 56.072 56.287 -0.088 0.000 0.849 151 K CB 1.631 34.103 32.500 -0.047 0.000 1.098 151 K HN 0.664 nan 8.250 nan 0.000 0.445 152 W N 2.272 123.576 121.300 0.005 0.000 2.365 152 W HA 0.330 4.989 4.660 -0.001 0.000 0.316 152 W C 0.002 176.518 176.519 -0.006 0.000 1.164 152 W CA -0.465 56.887 57.345 0.012 0.000 1.204 152 W CB 1.194 30.670 29.460 0.026 0.000 1.213 152 W HN 0.210 nan 8.180 nan 0.000 0.539 153 K N 3.591 124.127 120.400 0.227 0.000 2.450 153 K HA 0.470 4.789 4.320 -0.000 0.000 0.257 153 K C -0.959 175.660 176.600 0.031 0.000 0.953 153 K CA -0.328 56.011 56.287 0.086 0.000 0.844 153 K CB 0.992 33.497 32.500 0.008 0.000 1.103 153 K HN 0.362 nan 8.250 nan 0.000 0.429 154 I N 4.510 125.044 120.570 -0.060 0.000 2.306 154 I HA 0.151 4.321 4.170 -0.000 0.000 0.288 154 I C -0.115 175.845 176.117 -0.261 0.000 1.036 154 I CA -0.257 60.885 61.300 -0.262 0.000 1.221 154 I CB 0.689 38.520 38.000 -0.282 0.000 1.385 154 I HN 0.755 nan 8.210 nan 0.000 0.472 155 D N 4.733 124.964 120.400 -0.283 0.000 3.798 155 D HA -0.216 4.424 4.640 -0.000 0.000 0.150 155 D C 1.222 177.462 176.300 -0.099 0.000 0.953 155 D CA 1.743 55.649 54.000 -0.156 0.000 1.089 155 D CB -0.684 40.082 40.800 -0.056 0.000 0.535 155 D HN 0.712 nan 8.370 nan 0.000 0.563 156 G N -0.320 108.444 108.800 -0.059 0.000 3.383 156 G HA2 0.417 4.377 3.960 -0.000 0.000 0.251 156 G HA3 0.417 4.377 3.960 -0.000 0.000 0.251 156 G C -0.326 174.554 174.900 -0.034 0.000 1.203 156 G CA 0.679 45.754 45.100 -0.042 0.000 0.852 156 G HN 0.280 nan 8.290 nan 0.000 0.531 157 S N -0.604 115.069 115.700 -0.044 0.000 2.542 157 S HA 0.437 4.907 4.470 -0.000 0.000 0.293 157 S C -0.773 173.813 174.600 -0.022 0.000 1.089 157 S CA -0.784 57.396 58.200 -0.034 0.000 0.961 157 S CB 2.705 65.879 63.200 -0.044 0.000 1.062 157 S HN 0.288 nan 8.310 nan 0.000 0.483 158 E N 0.763 120.961 120.200 -0.003 0.000 2.331 158 E HA 0.350 4.699 4.350 -0.000 0.000 0.272 158 E C -0.578 176.038 176.600 0.027 0.000 1.036 158 E CA -0.494 55.921 56.400 0.024 0.000 0.864 158 E CB 0.668 30.384 29.700 0.026 0.000 1.035 158 E HN 0.377 nan 8.360 nan 0.000 0.408 159 R N 3.036 123.576 120.500 0.067 0.000 2.358 159 R HA 0.156 4.495 4.340 -0.000 0.000 0.309 159 R C -1.350 174.994 176.300 0.073 0.000 1.026 159 R CA -0.210 55.921 56.100 0.051 0.000 0.909 159 R CB 0.711 31.036 30.300 0.042 0.000 1.153 159 R HN 0.395 nan 8.270 nan 0.000 0.515 160 Q N 2.520 122.348 119.800 0.046 0.000 2.462 160 Q HA 0.410 4.750 4.340 -0.000 0.000 0.247 160 Q C 0.067 176.079 176.000 0.020 0.000 1.044 160 Q CA 0.184 56.015 55.803 0.047 0.000 0.803 160 Q CB 1.662 30.430 28.738 0.050 0.000 1.190 160 Q HN 0.866 nan 8.270 nan 0.000 0.507 161 N N 0.810 119.511 118.700 0.003 0.000 2.836 161 N HA 0.119 4.859 4.740 -0.000 0.000 0.311 161 N C 0.890 176.387 175.510 -0.022 0.000 0.752 161 N CA 0.197 53.242 53.050 -0.008 0.000 1.351 161 N CB 0.030 38.508 38.487 -0.015 0.000 1.334 161 N HN 0.394 nan 8.380 nan 0.000 1.396 162 G N 1.127 109.894 108.800 -0.054 0.000 4.420 162 G HA2 0.499 4.459 3.960 -0.000 0.000 0.299 162 G HA3 0.499 4.459 3.960 -0.000 0.000 0.299 162 G C -0.626 174.210 174.900 -0.108 0.000 1.343 162 G CA 0.060 45.117 45.100 -0.073 0.000 1.272 162 G HN 0.497 nan 8.290 nan 0.000 0.610 163 V N 1.121 120.997 119.914 -0.063 0.000 2.394 163 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 163 V C -0.474 175.626 176.094 0.010 0.000 1.031 163 V CA -0.807 61.465 62.300 -0.046 0.000 0.881 163 V CB 1.636 33.489 31.823 0.049 0.000 0.982 163 V HN 0.263 nan 8.190 nan 0.000 0.451 164 L N 5.824 127.049 121.223 0.003 0.000 2.372 164 L HA 0.623 4.963 4.340 -0.000 0.000 0.274 164 L C -0.363 176.521 176.870 0.024 0.000 0.988 164 L CA 0.020 54.873 54.840 0.020 0.000 0.833 164 L CB 1.598 43.651 42.059 -0.009 0.000 1.236 164 L HN 0.587 nan 8.230 nan 0.000 0.410 165 N N 1.962 120.684 118.700 0.036 0.000 2.443 165 N HA 0.692 5.431 4.740 -0.000 0.000 0.293 165 N C -1.175 174.292 175.510 -0.072 0.000 1.159 165 N CA -0.556 52.441 53.050 -0.088 0.000 0.904 165 N CB 2.107 40.493 38.487 -0.168 0.000 1.214 165 N HN 0.411 nan 8.380 nan 0.000 0.513 166 S N 0.159 115.701 115.700 -0.264 0.000 2.566 166 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 166 S C -1.937 172.590 174.600 -0.122 0.000 1.157 166 S CA -0.719 57.462 58.200 -0.032 0.000 0.938 166 S CB 0.547 63.769 63.200 0.036 0.000 1.087 166 S HN 0.400 nan 8.310 nan 0.000 0.474 167 W N 3.375 124.748 121.300 0.123 0.000 2.666 167 W HA 0.367 5.027 4.660 -0.000 0.000 0.334 167 W C 0.468 177.061 176.519 0.123 0.000 1.051 167 W CA -0.653 56.776 57.345 0.139 0.000 1.224 167 W CB 1.876 31.410 29.460 0.122 0.000 1.405 167 W HN 0.781 nan 8.180 nan 0.000 0.513 168 T N -0.942 113.806 114.554 0.324 0.000 2.882 168 T HA 0.167 4.517 4.350 -0.000 0.000 0.287 168 T C 0.131 174.994 174.700 0.271 0.000 1.014 168 T CA -0.642 61.588 62.100 0.218 0.000 1.049 168 T CB 1.460 70.394 68.868 0.110 0.000 1.001 168 T HN 0.209 nan 8.240 nan 0.000 0.525 169 D N 1.118 121.622 120.400 0.172 0.000 2.368 169 D HA 0.038 4.678 4.640 -0.000 0.000 0.240 169 D C 0.484 176.811 176.300 0.045 0.000 1.169 169 D CA -0.021 54.073 54.000 0.157 0.000 0.906 169 D CB 0.563 41.417 40.800 0.090 0.000 1.187 169 D HN 0.642 nan 8.370 nan 0.000 0.435 170 Q N 1.031 120.806 119.800 -0.042 0.000 2.304 170 Q HA -0.085 4.255 4.340 -0.000 0.000 0.301 170 Q C -0.606 175.240 176.000 -0.256 0.000 1.063 170 Q CA 0.222 55.737 55.803 -0.480 0.000 0.947 170 Q CB 0.491 28.996 28.738 -0.389 0.000 1.201 170 Q HN 0.304 nan 8.270 nan 0.000 0.389 171 D N 1.055 121.278 120.400 -0.295 0.000 2.389 171 D HA 0.025 4.665 4.640 -0.000 0.000 0.247 171 D C 0.278 176.506 176.300 -0.120 0.000 1.128 171 D CA 0.211 54.113 54.000 -0.163 0.000 0.884 171 D CB 0.933 41.641 40.800 -0.154 0.000 1.194 171 D HN 0.474 nan 8.370 nan 0.000 0.441 172 S N 2.590 118.248 115.700 -0.071 0.000 2.461 172 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 172 S C 1.483 176.058 174.600 -0.041 0.000 1.005 172 S CA 0.445 58.619 58.200 -0.043 0.000 0.942 172 S CB 0.081 63.269 63.200 -0.020 0.000 0.776 172 S HN 0.491 nan 8.310 nan 0.000 0.514 173 K N 1.093 121.464 120.400 -0.049 0.000 2.157 173 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 173 K C 0.295 176.863 176.600 -0.054 0.000 1.030 173 K CA 0.808 57.070 56.287 -0.041 0.000 0.965 173 K CB -0.014 32.465 32.500 -0.034 0.000 0.877 173 K HN 0.350 nan 8.250 nan 0.000 0.460 174 D N -0.686 119.676 120.400 -0.064 0.000 2.423 174 D HA 0.049 4.689 4.640 -0.000 0.000 0.255 174 D C -0.474 175.757 176.300 -0.115 0.000 1.174 174 D CA -0.354 53.600 54.000 -0.078 0.000 1.008 174 D CB 1.511 42.273 40.800 -0.063 0.000 1.101 174 D HN -0.088 nan 8.370 nan 0.000 0.516 175 S N -0.889 114.721 115.700 -0.150 0.000 2.526 175 S HA 0.249 4.718 4.470 -0.000 0.000 0.245 175 S C -0.035 174.410 174.600 -0.258 0.000 1.103 175 S CA -0.564 57.510 58.200 -0.210 0.000 1.095 175 S CB -0.650 62.409 63.200 -0.236 0.000 0.826 175 S HN 0.678 nan 8.310 nan 0.000 0.468 176 T N -0.859 113.556 114.554 -0.232 0.000 2.927 176 T HA 0.693 5.043 4.350 -0.000 0.000 0.281 176 T C -0.529 173.901 174.700 -0.450 0.000 0.998 176 T CA -0.512 61.464 62.100 -0.207 0.000 1.019 176 T CB 0.787 69.601 68.868 -0.089 0.000 1.061 176 T HN 0.166 nan 8.240 nan 0.000 0.518 177 Y N -0.436 119.663 120.300 -0.336 0.000 2.567 177 Y HA 0.647 5.197 4.550 0.000 0.000 0.333 177 Y C 0.541 176.012 175.900 -0.714 0.000 1.106 177 Y CA -0.782 57.021 58.100 -0.495 0.000 1.157 177 Y CB 2.460 40.559 38.460 -0.601 0.000 1.277 177 Y HN 0.788 nan 8.280 nan 0.000 0.490 178 S N 2.226 117.836 115.700 -0.149 0.000 2.546 178 S HA 0.624 5.094 4.470 -0.000 0.000 0.274 178 S C -1.182 173.525 174.600 0.178 0.000 1.121 178 S CA -0.912 57.307 58.200 0.031 0.000 0.887 178 S CB 2.019 65.233 63.200 0.024 0.000 1.094 178 S HN 0.614 nan 8.310 nan 0.000 0.474 179 M N 1.813 121.559 119.600 0.242 0.000 2.658 179 M HA 0.673 5.153 4.480 -0.000 0.000 0.295 179 M C -1.463 174.846 176.300 0.015 0.000 1.248 179 M CA -0.460 54.786 55.300 -0.089 0.000 0.843 179 M CB 2.255 34.696 32.600 -0.266 0.000 1.749 179 M HN 0.695 nan 8.290 nan 0.000 0.464 180 S N 1.261 116.895 115.700 -0.109 0.000 2.614 180 S HA 0.531 5.001 4.470 -0.000 0.000 0.275 180 S C -1.672 172.882 174.600 -0.076 0.000 1.161 180 S CA -0.441 57.782 58.200 0.037 0.000 0.969 180 S CB 1.681 64.989 63.200 0.180 0.000 1.059 180 S HN 0.698 nan 8.310 nan 0.000 0.482 181 S N 3.100 118.797 115.700 -0.006 0.000 2.519 181 S HA 0.729 5.199 4.470 -0.000 0.000 0.309 181 S C -1.013 173.702 174.600 0.192 0.000 1.100 181 S CA -0.292 57.977 58.200 0.116 0.000 1.059 181 S CB 1.262 64.609 63.200 0.245 0.000 1.008 181 S HN 0.713 nan 8.310 nan 0.000 0.478 182 T N 5.385 119.973 114.554 0.056 0.000 2.864 182 T HA 0.356 4.706 4.350 -0.000 0.000 0.310 182 T C -0.851 173.694 174.700 -0.259 0.000 1.040 182 T CA -0.387 61.657 62.100 -0.093 0.000 0.977 182 T CB 0.774 69.581 68.868 -0.102 0.000 0.976 182 T HN 0.531 nan 8.240 nan 0.000 0.459 183 L N 4.592 125.458 121.223 -0.595 0.000 2.281 183 L HA 0.530 4.870 4.340 -0.000 0.000 0.285 183 L C -0.175 176.439 176.870 -0.426 0.000 1.074 183 L CA 0.323 54.742 54.840 -0.702 0.000 0.817 183 L CB 0.545 41.794 42.059 -1.351 0.000 1.168 183 L HN 0.540 nan 8.230 nan 0.000 0.434 184 T N 6.879 121.270 114.554 -0.272 0.000 2.893 184 T HA 0.553 4.903 4.350 -0.000 0.000 0.324 184 T C -0.029 174.590 174.700 -0.136 0.000 1.082 184 T CA -0.378 61.608 62.100 -0.190 0.000 0.983 184 T CB 0.181 68.967 68.868 -0.137 0.000 1.005 184 T HN 0.458 nan 8.240 nan 0.000 0.475 185 L N 1.755 122.906 121.223 -0.121 0.000 2.376 185 L HA 0.719 5.059 4.340 -0.000 0.000 0.267 185 L C 1.189 178.042 176.870 -0.029 0.000 1.035 185 L CA -1.336 53.476 54.840 -0.047 0.000 0.800 185 L CB 0.569 42.639 42.059 0.018 0.000 1.290 185 L HN 0.516 nan 8.230 nan 0.000 0.462 186 T N -3.348 111.214 114.554 0.013 0.000 2.882 186 T HA 0.157 4.507 4.350 -0.000 0.000 0.287 186 T C 0.826 175.566 174.700 0.067 0.000 1.014 186 T CA -0.570 61.543 62.100 0.023 0.000 1.049 186 T CB 1.285 70.171 68.868 0.029 0.000 1.001 186 T HN 0.703 nan 8.240 nan 0.000 0.525 187 K N 0.536 120.970 120.400 0.058 0.000 2.063 187 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 187 K C 1.484 178.176 176.600 0.152 0.000 1.048 187 K CA 1.961 58.312 56.287 0.107 0.000 0.928 187 K CB -0.371 32.168 32.500 0.065 0.000 0.713 187 K HN 0.660 nan 8.250 nan 0.000 0.442 188 D N 0.747 121.208 120.400 0.101 0.000 2.127 188 D HA -0.222 4.417 4.640 -0.000 0.000 0.190 188 D C 1.737 178.107 176.300 0.116 0.000 1.000 188 D CA 2.015 56.068 54.000 0.089 0.000 0.839 188 D CB -0.155 40.682 40.800 0.062 0.000 0.955 188 D HN 0.616 nan 8.370 nan 0.000 0.446 189 E N -0.941 119.345 120.200 0.143 0.000 2.442 189 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 189 E C 1.935 178.703 176.600 0.280 0.000 1.030 189 E CA 0.110 56.626 56.400 0.194 0.000 0.869 189 E CB -0.415 29.385 29.700 0.167 0.000 0.857 189 E HN 0.354 nan 8.360 nan 0.000 0.505 190 Y N 1.728 122.111 120.300 0.139 0.000 2.200 190 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 190 Y C 1.893 177.927 175.900 0.224 0.000 1.137 190 Y CA 1.891 60.098 58.100 0.178 0.000 1.163 190 Y CB 0.080 38.572 38.460 0.054 0.000 0.988 190 Y HN 0.020 nan 8.280 nan 0.000 0.518 191 E N 0.277 120.518 120.200 0.070 0.000 2.216 191 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 191 E C 1.894 178.465 176.600 -0.049 0.000 0.988 191 E CA 1.005 57.384 56.400 -0.034 0.000 0.834 191 E CB -0.127 29.603 29.700 0.050 0.000 0.772 191 E HN 0.635 nan 8.360 nan 0.000 0.479 192 R N -0.990 119.502 120.500 -0.013 0.000 2.319 192 R HA 0.143 4.483 4.340 -0.000 0.000 0.204 192 R C -0.285 175.814 176.300 -0.335 0.000 0.954 192 R CA 0.260 56.283 56.100 -0.128 0.000 1.066 192 R CB -0.128 30.103 30.300 -0.115 0.000 0.991 192 R HN 0.117 nan 8.270 nan 0.000 0.486 193 H N -1.434 117.588 119.070 -0.081 0.000 2.894 193 H HA 0.291 4.846 4.556 -0.000 0.000 0.368 193 H C -0.410 174.787 175.328 -0.218 0.000 1.181 193 H CA -0.883 55.073 56.048 -0.154 0.000 1.146 193 H CB 2.000 31.659 29.762 -0.171 0.000 1.839 193 H HN 0.002 nan 8.280 nan 0.000 0.557 194 N N -0.649 117.933 118.700 -0.198 0.000 2.559 194 N HA 0.016 4.755 4.740 -0.000 0.000 0.247 194 N C -0.372 174.944 175.510 -0.322 0.000 1.063 194 N CA 0.254 53.194 53.050 -0.184 0.000 0.876 194 N CB 0.799 39.217 38.487 -0.116 0.000 1.608 194 N HN 0.330 nan 8.380 nan 0.000 0.467 195 S N -0.371 115.050 115.700 -0.465 0.000 2.499 195 S HA 0.391 4.861 4.470 -0.000 0.000 0.279 195 S C -1.565 172.588 174.600 -0.744 0.000 1.219 195 S CA -0.443 57.497 58.200 -0.433 0.000 1.062 195 S CB 0.029 63.082 63.200 -0.246 0.000 0.978 195 S HN 0.248 nan 8.310 nan 0.000 0.489 196 Y N 2.616 122.683 120.300 -0.389 0.000 2.363 196 Y HA 0.337 4.887 4.550 -0.000 0.000 0.325 196 Y C 0.463 176.271 175.900 -0.153 0.000 0.984 196 Y CA -0.670 57.229 58.100 -0.336 0.000 1.248 196 Y CB 1.846 39.878 38.460 -0.713 0.000 1.116 196 Y HN 0.519 nan 8.280 nan 0.000 0.470 197 T N 2.706 117.316 114.554 0.094 0.000 2.824 197 T HA 0.307 4.657 4.350 -0.000 0.000 0.280 197 T C -0.903 173.758 174.700 -0.066 0.000 0.995 197 T CA -0.437 61.674 62.100 0.019 0.000 1.009 197 T CB 0.895 69.744 68.868 -0.032 0.000 0.955 197 T HN 0.719 nan 8.240 nan 0.000 0.452 198 c N 4.446 122.896 118.600 -0.250 0.000 2.293 198 c HA 0.541 5.111 4.570 -0.000 0.000 0.323 198 c C -0.012 173.847 174.090 -0.386 0.000 1.240 198 c CA -0.589 55.360 56.329 -0.633 0.000 1.497 198 c CB -0.887 41.211 42.510 -0.687 0.000 2.171 198 c HN 0.973 nan 8.230 nan 0.000 0.465 199 E N 3.717 123.692 120.200 -0.374 0.000 2.114 199 E HA 0.615 4.965 4.350 -0.000 0.000 0.266 199 E C -0.562 175.918 176.600 -0.200 0.000 0.896 199 E CA -0.159 56.112 56.400 -0.215 0.000 0.750 199 E CB 1.433 31.046 29.700 -0.146 0.000 1.121 199 E HN 0.867 nan 8.360 nan 0.000 0.413 200 A N 3.736 126.463 122.820 -0.155 0.000 2.267 200 A HA 0.390 4.710 4.320 -0.000 0.000 0.315 200 A C -0.263 177.273 177.584 -0.081 0.000 1.297 200 A CA -0.555 51.398 52.037 -0.139 0.000 0.865 200 A CB 1.063 19.970 19.000 -0.157 0.000 1.165 200 A HN 0.509 nan 8.150 nan 0.000 0.513 201 T N 3.279 117.798 114.554 -0.059 0.000 2.806 201 T HA 0.487 4.836 4.350 -0.000 0.000 0.290 201 T C -0.333 174.386 174.700 0.032 0.000 0.966 201 T CA 0.155 62.245 62.100 -0.017 0.000 1.060 201 T CB 0.181 69.038 68.868 -0.018 0.000 0.927 201 T HN 0.748 nan 8.240 nan 0.000 0.485 202 H N 1.409 120.429 119.070 -0.084 0.000 3.008 202 H HA 0.307 4.863 4.556 -0.000 0.000 0.354 202 H C 0.716 176.022 175.328 -0.037 0.000 1.252 202 H CA -0.756 55.240 56.048 -0.086 0.000 1.117 202 H CB 1.784 31.469 29.762 -0.128 0.000 1.857 202 H HN 0.539 nan 8.280 nan 0.000 0.547 203 K N 0.355 120.281 120.400 -0.790 0.000 2.103 203 K HA -0.108 4.211 4.320 -0.000 0.000 0.207 203 K C 1.340 177.761 176.600 -0.298 0.000 1.048 203 K CA 2.112 58.106 56.287 -0.489 0.000 0.930 203 K CB -0.199 31.991 32.500 -0.517 0.000 0.716 203 K HN 0.668 nan 8.250 nan 0.000 0.444 204 T N -1.846 112.531 114.554 -0.294 0.000 3.113 204 T HA -0.012 4.337 4.350 -0.000 0.000 0.263 204 T C 0.823 175.533 174.700 0.016 0.000 1.143 204 T CA 0.266 62.354 62.100 -0.019 0.000 1.090 204 T CB 0.057 69.024 68.868 0.165 0.000 0.922 204 T HN 0.070 nan 8.240 nan 0.000 0.521 205 S N 0.252 115.949 115.700 -0.004 0.000 2.536 205 S HA 0.461 4.931 4.470 -0.000 0.000 0.271 205 S C 0.997 175.592 174.600 -0.009 0.000 1.134 205 S CA -0.125 58.081 58.200 0.010 0.000 0.897 205 S CB 1.775 64.995 63.200 0.034 0.000 1.094 205 S HN 0.338 nan 8.310 nan 0.000 0.473 206 T N 0.687 115.237 114.554 -0.007 0.000 2.942 206 T HA 0.145 4.495 4.350 -0.000 0.000 0.265 206 T C 1.061 175.755 174.700 -0.010 0.000 1.062 206 T CA 0.911 63.004 62.100 -0.011 0.000 1.139 206 T CB -0.420 68.443 68.868 -0.008 0.000 0.883 206 T HN 0.821 nan 8.240 nan 0.000 0.468 207 S N 2.714 118.410 115.700 -0.006 0.000 2.565 207 S HA 0.565 5.035 4.470 -0.000 0.000 0.290 207 S C -2.988 171.605 174.600 -0.011 0.000 1.150 207 S CA -1.683 56.512 58.200 -0.009 0.000 1.058 207 S CB 1.281 64.476 63.200 -0.008 0.000 1.032 207 S HN 0.142 nan 8.310 nan 0.000 0.510 208 P HA 0.221 nan 4.420 nan 0.000 0.267 208 P C -0.580 176.702 177.300 -0.030 0.000 1.205 208 P CA -0.188 62.895 63.100 -0.029 0.000 0.765 208 P CB 0.084 31.759 31.700 -0.041 0.000 0.828 209 I N 3.236 123.787 120.570 -0.031 0.000 2.587 209 I HA 0.042 4.211 4.170 -0.000 0.000 0.284 209 I C 0.440 176.524 176.117 -0.056 0.000 1.134 209 I CA 0.073 61.354 61.300 -0.032 0.000 1.410 209 I CB 0.358 38.344 38.000 -0.024 0.000 1.392 209 I HN 0.053 nan 8.210 nan 0.000 0.545 210 V N 7.405 127.291 119.914 -0.047 0.000 2.448 210 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 210 V C -0.007 176.060 176.094 -0.044 0.000 1.025 210 V CA -0.843 61.422 62.300 -0.058 0.000 0.859 210 V CB 1.611 33.406 31.823 -0.047 0.000 0.988 210 V HN 0.529 nan 8.190 nan 0.000 0.431 211 K N 2.358 122.725 120.400 -0.056 0.000 2.259 211 K HA 0.789 5.109 4.320 -0.000 0.000 0.252 211 K C -0.616 175.986 176.600 0.003 0.000 0.936 211 K CA -0.425 55.847 56.287 -0.024 0.000 0.810 211 K CB 2.260 34.742 32.500 -0.029 0.000 1.143 211 K HN 0.642 nan 8.250 nan 0.000 0.427 212 S N 1.373 117.103 115.700 0.050 0.000 2.618 212 S HA 0.825 5.295 4.470 -0.000 0.000 0.277 212 S C -1.772 172.946 174.600 0.196 0.000 1.138 212 S CA -0.786 57.460 58.200 0.077 0.000 0.844 212 S CB 0.710 63.917 63.200 0.013 0.000 1.127 212 S HN 0.452 nan 8.310 nan 0.000 0.474 213 F N 1.383 121.405 119.950 0.119 0.000 2.596 213 F HA 0.699 5.226 4.527 0.000 0.000 0.311 213 F C -0.940 174.960 175.800 0.168 0.000 1.116 213 F CA -0.978 57.092 58.000 0.117 0.000 0.957 213 F CB 0.872 39.936 39.000 0.106 0.000 1.250 213 F HN 0.477 nan 8.300 nan 0.000 0.444 214 N N 2.277 121.104 118.700 0.211 0.000 2.518 214 N HA 0.301 5.041 4.740 -0.000 0.000 0.283 214 N C 0.845 176.549 175.510 0.323 0.000 1.119 214 N CA -0.499 52.631 53.050 0.134 0.000 0.983 214 N CB 1.531 40.069 38.487 0.085 0.000 1.139 214 N HN 0.836 nan 8.380 nan 0.000 0.465 215 R N 2.149 122.802 120.500 0.255 0.000 2.241 215 R HA 0.020 4.360 4.340 -0.000 0.000 0.224 215 R C 0.134 176.558 176.300 0.207 0.000 1.101 215 R CA 1.110 57.401 56.100 0.318 0.000 0.995 215 R CB -0.098 30.288 30.300 0.144 0.000 0.870 215 R HN 0.660 nan 8.270 nan 0.000 0.463 216 N N 0.924 119.709 118.700 0.142 0.000 2.434 216 N HA -0.039 4.700 4.740 -0.000 0.000 0.196 216 N C -0.910 174.656 175.510 0.093 0.000 1.183 216 N CA 0.214 53.320 53.050 0.094 0.000 0.849 216 N CB 0.391 38.912 38.487 0.058 0.000 0.992 216 N HN 0.194 nan 8.380 nan 0.000 0.460 217 E N 0.361 120.635 120.200 0.124 0.000 2.489 217 E HA 0.263 4.613 4.350 -0.000 0.000 0.232 217 E C 0.104 176.750 176.600 0.077 0.000 0.990 217 E CA -0.504 55.951 56.400 0.092 0.000 0.768 217 E CB -0.008 29.746 29.700 0.089 0.000 1.270 217 E HN 0.220 nan 8.360 nan 0.000 0.423 218 C N 0.000 119.338 119.300 0.063 0.000 2.653 218 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 218 C CA 0.000 59.046 59.018 0.046 0.000 1.963 218 C CB 0.000 27.768 27.740 0.047 0.000 2.134 218 C HN 0.000 nan 8.230 nan 0.000 0.568