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 2eak_1_B DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS FQ 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.087 176.000 0.145 0.000 1.003 7 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 7 Q CB 0.000 28.794 28.738 0.094 0.000 1.108 8 A N 3.205 126.035 122.820 0.017 0.000 2.515 8 A HA 0.566 4.886 4.320 0.000 0.000 0.263 8 A C -1.877 175.736 177.584 0.048 0.000 1.096 8 A CA -0.219 51.816 52.037 -0.003 0.000 0.769 8 A CB -0.205 18.748 19.000 -0.078 0.000 1.040 8 A HN 0.387 nan 8.150 nan 0.000 0.505 9 P HA 0.223 nan 4.420 nan 0.000 0.278 9 P C -1.163 176.127 177.300 -0.016 0.000 1.238 9 P CA -0.060 63.084 63.100 0.074 0.000 0.794 9 P CB 0.390 32.093 31.700 0.006 0.000 0.955 10 Y N 1.192 121.593 120.300 0.168 0.000 2.404 10 Y HA 0.276 4.827 4.550 0.000 0.000 0.344 10 Y C 0.780 176.684 175.900 0.006 0.000 0.995 10 Y CA -0.113 58.031 58.100 0.074 0.000 1.201 10 Y CB 0.344 38.792 38.460 -0.020 0.000 1.151 10 Y HN 0.085 nan 8.280 nan 0.000 0.517 11 L N 2.867 124.175 121.223 0.142 0.000 2.295 11 L HA 0.282 4.623 4.340 0.000 0.000 0.285 11 L C 0.572 177.470 176.870 0.047 0.000 1.035 11 L CA -0.709 54.185 54.840 0.090 0.000 0.806 11 L CB 1.279 43.371 42.059 0.054 0.000 1.214 11 L HN 0.759 nan 8.230 nan 0.000 0.426 12 S N 1.623 117.333 115.700 0.017 0.000 3.491 12 S HA -0.109 4.361 4.470 0.000 0.000 0.371 12 S C -2.069 172.498 174.600 -0.054 0.000 0.980 12 S CA -0.192 57.991 58.200 -0.028 0.000 1.204 12 S CB -1.718 61.478 63.200 -0.008 0.000 0.915 12 S HN 0.531 nan 8.310 nan 0.000 0.482 13 P HA 0.465 nan 4.420 nan 0.000 0.276 13 P C 0.011 177.240 177.300 -0.118 0.000 1.230 13 P CA -0.184 62.797 63.100 -0.199 0.000 0.776 13 P CB 0.685 31.930 31.700 -0.758 0.000 0.888 14 A N 3.417 126.247 122.820 0.017 0.000 2.462 14 A HA 0.378 4.699 4.320 0.000 0.000 0.243 14 A C 0.345 177.974 177.584 0.074 0.000 1.076 14 A CA -0.343 51.715 52.037 0.036 0.000 0.773 14 A CB 0.011 19.045 19.000 0.057 0.000 1.010 14 A HN 0.531 nan 8.150 nan 0.000 0.493 15 V N 2.383 122.317 119.914 0.034 0.000 2.547 15 V HA 0.732 4.852 4.120 0.000 0.000 0.299 15 V C -2.235 173.879 176.094 0.033 0.000 1.040 15 V CA -1.914 60.416 62.300 0.050 0.000 0.913 15 V CB 1.141 32.977 31.823 0.022 0.000 0.992 15 V HN 0.874 nan 8.190 nan 0.000 0.449 16 P HA 0.259 nan 4.420 nan 0.000 0.268 16 P C -1.196 176.139 177.300 0.059 0.000 1.204 16 P CA 0.242 63.363 63.100 0.034 0.000 0.768 16 P CB 0.379 32.080 31.700 0.002 0.000 0.842 17 F N 1.644 121.521 119.950 -0.122 0.000 2.520 17 F HA 0.489 5.017 4.527 0.000 0.000 0.322 17 F C -0.735 174.899 175.800 -0.277 0.000 1.103 17 F CA -0.225 57.667 58.000 -0.180 0.000 0.926 17 F CB 1.884 40.775 39.000 -0.182 0.000 1.154 17 F HN 0.261 nan 8.300 nan 0.000 0.453 18 S N 3.077 117.946 115.700 -1.384 0.000 2.557 18 S HA 0.858 5.328 4.470 0.000 0.000 0.291 18 S C -0.530 173.007 174.600 -1.771 0.000 1.116 18 S CA -0.763 56.542 58.200 -1.491 0.000 0.992 18 S CB 1.628 63.941 63.200 -1.478 0.000 1.028 18 S HN 1.065 nan 8.310 nan 0.000 0.484 19 G N 0.952 109.027 108.800 -1.208 0.000 2.719 19 G HA2 0.568 4.528 3.960 0.000 0.000 0.298 19 G HA3 0.568 4.528 3.960 0.000 0.000 0.298 19 G C -0.905 174.005 174.900 0.016 0.000 1.411 19 G CA -0.575 44.181 45.100 -0.574 0.000 0.991 19 G HN 0.527 nan 8.290 nan 0.000 0.509 20 T N 1.807 116.545 114.554 0.306 0.000 2.901 20 T HA 0.289 4.639 4.350 0.000 0.000 0.301 20 T C 0.688 175.567 174.700 0.298 0.000 1.012 20 T CA 0.389 62.677 62.100 0.315 0.000 1.135 20 T CB 0.505 69.530 68.868 0.261 0.000 0.936 20 T HN 0.283 nan 8.240 nan 0.000 0.539 21 I N 3.122 123.824 120.570 0.221 0.000 2.365 21 I HA 0.199 4.369 4.170 0.000 0.000 0.291 21 I C 0.481 176.604 176.117 0.010 0.000 1.004 21 I CA -0.694 60.669 61.300 0.106 0.000 1.311 21 I CB 1.127 39.276 38.000 0.249 0.000 1.401 21 I HN 0.427 nan 8.210 nan 0.000 0.491 22 Q N 3.629 123.341 119.800 -0.146 0.000 2.288 22 Q HA 0.374 4.715 4.340 0.000 0.000 0.258 22 Q C 0.870 176.847 176.000 -0.038 0.000 0.957 22 Q CA 0.934 56.684 55.803 -0.089 0.000 0.919 22 Q CB 1.238 29.891 28.738 -0.142 0.000 1.185 22 Q HN 0.862 nan 8.270 nan 0.000 0.408 23 G N 2.287 111.091 108.800 0.005 0.000 2.184 23 G HA2 -0.178 3.782 3.960 0.000 0.000 0.264 23 G HA3 -0.178 3.782 3.960 0.000 0.000 0.264 23 G C 0.575 175.514 174.900 0.066 0.000 0.975 23 G CA 0.257 45.376 45.100 0.032 0.000 0.642 23 G HN 1.378 nan 8.290 nan 0.000 0.536 24 G N -1.096 107.754 108.800 0.083 0.000 2.894 24 G HA2 -0.055 3.905 3.960 0.000 0.000 0.247 24 G HA3 -0.055 3.905 3.960 0.000 0.000 0.247 24 G C 0.134 175.124 174.900 0.151 0.000 1.442 24 G CA -0.252 44.929 45.100 0.135 0.000 0.897 24 G HN 1.318 nan 8.290 nan 0.000 0.550 25 L N 1.147 122.487 121.223 0.194 0.000 2.534 25 L HA 0.154 4.494 4.340 0.000 0.000 0.271 25 L C 0.933 177.862 176.870 0.098 0.000 1.178 25 L CA 0.082 55.002 54.840 0.133 0.000 0.907 25 L CB 0.402 42.522 42.059 0.102 0.000 1.164 25 L HN 0.510 nan 8.230 nan 0.000 0.482 26 Q N 1.778 121.593 119.800 0.026 0.000 2.240 26 Q HA 0.268 4.609 4.340 0.000 0.000 0.260 26 Q C -0.820 175.115 176.000 -0.108 0.000 1.018 26 Q CA -0.812 55.021 55.803 0.050 0.000 0.898 26 Q CB 1.742 30.523 28.738 0.072 0.000 1.301 26 Q HN 0.402 nan 8.270 nan 0.000 0.469 27 D N -0.689 119.725 120.400 0.024 0.000 2.348 27 D HA 0.321 4.961 4.640 0.000 0.000 0.253 27 D C 0.863 177.149 176.300 -0.022 0.000 1.161 27 D CA 1.398 55.381 54.000 -0.029 0.000 0.876 27 D CB 0.433 41.315 40.800 0.136 0.000 1.160 27 D HN 0.698 nan 8.370 nan 0.000 0.459 28 G N 3.342 112.109 108.800 -0.055 0.000 2.199 28 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 28 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 28 G C 0.491 175.395 174.900 0.008 0.000 0.982 28 G CA 0.122 45.214 45.100 -0.014 0.000 0.632 28 G HN 0.552 nan 8.290 nan 0.000 0.529 29 L N 1.192 122.416 121.223 0.000 0.000 2.455 29 L HA 0.351 4.691 4.340 0.000 0.000 0.272 29 L C 0.237 177.168 176.870 0.103 0.000 1.174 29 L CA 0.352 55.233 54.840 0.068 0.000 0.869 29 L CB 0.612 42.719 42.059 0.080 0.000 1.130 29 L HN 0.385 nan 8.230 nan 0.000 0.474 30 Q N 5.401 125.293 119.800 0.152 0.000 2.348 30 Q HA 0.440 4.780 4.340 0.000 0.000 0.265 30 Q C -1.199 174.942 176.000 0.234 0.000 0.998 30 Q CA -0.573 55.333 55.803 0.172 0.000 0.831 30 Q CB 2.247 31.059 28.738 0.124 0.000 1.251 30 Q HN 0.494 nan 8.270 nan 0.000 0.456 31 I N 1.951 122.703 120.570 0.303 0.000 2.339 31 I HA 0.247 4.417 4.170 0.000 0.000 0.290 31 I C -0.088 176.207 176.117 0.296 0.000 0.994 31 I CA -0.148 61.320 61.300 0.280 0.000 1.191 31 I CB 1.843 40.122 38.000 0.464 0.000 1.343 31 I HN 0.394 nan 8.210 nan 0.000 0.458 32 T N 5.611 120.236 114.554 0.118 0.000 2.795 32 T HA 0.557 4.907 4.350 0.000 0.000 0.282 32 T C -0.207 174.541 174.700 0.080 0.000 0.980 32 T CA -0.521 61.656 62.100 0.129 0.000 1.012 32 T CB 1.386 70.335 68.868 0.136 0.000 0.936 32 T HN 0.206 nan 8.240 nan 0.000 0.457 33 V N 4.163 124.151 119.914 0.123 0.000 2.350 33 V HA 0.423 4.543 4.120 0.000 0.000 0.285 33 V C -0.147 175.917 176.094 -0.050 0.000 1.014 33 V CA -0.914 61.426 62.300 0.068 0.000 0.831 33 V CB 1.124 33.105 31.823 0.264 0.000 1.000 33 V HN 0.872 nan 8.190 nan 0.000 0.433 34 N N 3.449 121.881 118.700 -0.447 0.000 2.407 34 N HA 0.783 5.523 4.740 0.000 0.000 0.277 34 N C -0.053 174.969 175.510 -0.812 0.000 0.995 34 N CA 0.051 52.657 53.050 -0.740 0.000 0.903 34 N CB 1.779 39.503 38.487 -1.271 0.000 1.218 34 N HN 0.848 nan 8.380 nan 0.000 0.487 35 G N 0.335 108.439 108.800 -1.160 0.000 2.570 35 G HA2 0.475 4.435 3.960 0.000 0.000 0.310 35 G HA3 0.475 4.435 3.960 0.000 0.000 0.310 35 G C -1.488 172.721 174.900 -1.151 0.000 1.266 35 G CA -0.506 43.996 45.100 -0.996 0.000 0.825 35 G HN 0.540 nan 8.290 nan 0.000 0.483 36 T N -2.367 111.823 114.554 -0.608 0.000 2.893 36 T HA 0.634 4.984 4.350 0.000 0.000 0.293 36 T C -0.600 174.073 174.700 -0.044 0.000 1.027 36 T CA -0.581 61.355 62.100 -0.272 0.000 0.988 36 T CB 1.670 70.430 68.868 -0.179 0.000 1.043 36 T HN 0.776 nan 8.240 nan 0.000 0.461 37 V N 4.048 124.023 119.914 0.101 0.000 2.555 37 V HA 0.261 4.381 4.120 0.000 0.000 0.286 37 V C 0.679 176.700 176.094 -0.122 0.000 1.044 37 V CA -0.608 61.662 62.300 -0.050 0.000 1.026 37 V CB 0.369 32.158 31.823 -0.057 0.000 0.981 37 V HN 0.773 nan 8.190 nan 0.000 0.480 38 L N 4.553 125.688 121.223 -0.147 0.000 2.452 38 L HA 0.400 4.740 4.340 0.000 0.000 0.267 38 L C 0.486 177.259 176.870 -0.161 0.000 1.188 38 L CA 0.206 54.968 54.840 -0.129 0.000 0.821 38 L CB 1.162 43.161 42.059 -0.101 0.000 1.102 38 L HN 0.831 nan 8.230 nan 0.000 0.470 39 S N 0.687 116.313 115.700 -0.124 0.000 2.496 39 S HA 0.611 5.081 4.470 0.000 0.000 0.221 39 S C -0.609 173.943 174.600 -0.081 0.000 1.260 39 S CA -0.496 57.631 58.200 -0.121 0.000 1.181 39 S CB 1.169 64.297 63.200 -0.119 0.000 1.136 39 S HN 0.735 nan 8.310 nan 0.000 0.467 40 S N 1.846 117.504 115.700 -0.070 0.000 2.556 40 S HA 0.675 5.145 4.470 0.000 0.000 0.280 40 S C -0.541 174.029 174.600 -0.049 0.000 1.141 40 S CA -0.198 57.957 58.200 -0.076 0.000 0.883 40 S CB 0.832 63.980 63.200 -0.087 0.000 1.103 40 S HN 1.632 nan 8.310 nan 0.000 0.453 41 S N 1.964 117.640 115.700 -0.041 0.000 3.367 41 S HA -0.037 4.434 4.470 0.000 0.000 0.479 41 S C 1.219 175.788 174.600 -0.050 0.000 0.735 41 S CA 0.557 58.732 58.200 -0.042 0.000 1.365 41 S CB -1.379 61.792 63.200 -0.050 0.000 1.037 41 S HN 1.842 nan 8.310 nan 0.000 0.752 42 G N 3.395 112.179 108.800 -0.025 0.000 1.947 42 G HA2 0.013 3.973 3.960 0.000 0.000 0.335 42 G HA3 0.013 3.973 3.960 0.000 0.000 0.335 42 G C 1.158 176.058 174.900 -0.000 0.000 1.418 42 G CA 1.364 46.457 45.100 -0.012 0.000 1.050 42 G HN 1.451 nan 8.290 nan 0.000 0.421 43 T N -3.383 111.206 114.554 0.057 0.000 3.058 43 T HA 0.460 4.810 4.350 0.000 0.000 0.278 43 T C 0.638 175.479 174.700 0.235 0.000 0.974 43 T CA -0.255 61.940 62.100 0.159 0.000 0.893 43 T CB 0.316 69.253 68.868 0.115 0.000 1.138 43 T HN 0.426 nan 8.240 nan 0.000 0.529 44 R N 0.697 121.279 120.500 0.136 0.000 2.725 44 R HA 0.719 5.059 4.340 0.000 0.000 0.277 44 R C -1.571 174.805 176.300 0.126 0.000 0.987 44 R CA -0.944 55.176 56.100 0.034 0.000 0.901 44 R CB 2.036 32.278 30.300 -0.096 0.000 1.207 44 R HN 0.392 nan 8.270 nan 0.000 0.463 45 F N -0.433 119.435 119.950 -0.136 0.000 2.629 45 F HA 0.935 5.462 4.527 0.000 0.000 0.316 45 F C -1.544 174.104 175.800 -0.254 0.000 1.081 45 F CA -1.131 56.775 58.000 -0.156 0.000 0.954 45 F CB 1.950 40.877 39.000 -0.122 0.000 1.337 45 F HN 0.577 nan 8.300 nan 0.000 0.474 46 A N 1.697 124.436 122.820 -0.135 0.000 2.455 46 A HA 0.729 5.049 4.320 0.000 0.000 0.300 46 A C -2.050 175.476 177.584 -0.096 0.000 1.040 46 A CA -0.797 51.057 52.037 -0.305 0.000 0.697 46 A CB 1.627 20.502 19.000 -0.209 0.000 1.265 46 A HN 0.861 nan 8.150 nan 0.000 0.407 47 V N 2.377 122.194 119.914 -0.162 0.000 2.384 47 V HA 0.385 4.505 4.120 0.000 0.000 0.287 47 V C -0.362 175.504 176.094 -0.381 0.000 1.020 47 V CA -0.542 61.634 62.300 -0.207 0.000 0.850 47 V CB 1.347 33.076 31.823 -0.157 0.000 0.987 47 V HN 0.914 nan 8.190 nan 0.000 0.436 48 N N 4.057 122.520 118.700 -0.395 0.000 2.354 48 N HA 0.598 5.338 4.740 0.000 0.000 0.287 48 N C -1.375 173.864 175.510 -0.452 0.000 1.016 48 N CA -0.481 52.404 53.050 -0.274 0.000 0.871 48 N CB 1.724 40.176 38.487 -0.059 0.000 1.299 48 N HN 0.504 nan 8.380 nan 0.000 0.482 49 F N 2.420 122.280 119.950 -0.150 0.000 2.371 49 F HA 0.302 4.829 4.527 0.000 0.000 0.363 49 F C 0.717 176.563 175.800 0.076 0.000 1.122 49 F CA -0.435 57.547 58.000 -0.030 0.000 1.129 49 F CB 0.768 39.747 39.000 -0.034 0.000 1.173 49 F HN 0.388 nan 8.300 nan 0.000 0.489 50 Q N 0.507 120.418 119.800 0.185 0.000 2.615 50 Q HA 0.615 4.955 4.340 0.000 0.000 0.298 50 Q C -1.430 174.664 176.000 0.157 0.000 1.023 50 Q CA -1.203 54.688 55.803 0.146 0.000 0.768 50 Q CB 1.977 30.751 28.738 0.060 0.000 1.500 50 Q HN 0.312 nan 8.270 nan 0.000 0.441 51 T N 1.325 115.957 114.554 0.130 0.000 2.781 51 T HA 0.595 4.945 4.350 0.000 0.000 0.305 51 T C 0.252 175.028 174.700 0.127 0.000 1.001 51 T CA 0.468 62.644 62.100 0.127 0.000 0.950 51 T CB 0.359 69.287 68.868 0.100 0.000 0.955 51 T HN 1.005 nan 8.240 nan 0.000 0.471 52 G N 2.471 111.381 108.800 0.183 0.000 2.645 52 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 52 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 52 G C -0.101 175.064 174.900 0.441 0.000 1.331 52 G CA -0.419 44.836 45.100 0.257 0.000 0.890 52 G HN 0.511 nan 8.290 nan 0.000 0.572 53 F N 1.303 121.230 119.950 -0.038 0.000 2.704 53 F HA 0.246 4.774 4.527 0.000 0.000 0.304 53 F C 2.701 178.471 175.800 -0.051 0.000 1.094 53 F CA 0.839 58.803 58.000 -0.059 0.000 1.275 53 F CB 0.115 39.072 39.000 -0.072 0.000 1.073 53 F HN 0.615 nan 8.300 nan 0.000 0.586 54 S N -0.351 115.427 115.700 0.130 0.000 2.406 54 S HA 0.132 4.602 4.470 0.000 0.000 0.228 54 S C 2.036 176.641 174.600 0.009 0.000 1.020 54 S CA 1.040 59.271 58.200 0.051 0.000 0.965 54 S CB -0.525 62.691 63.200 0.026 0.000 0.798 54 S HN 0.531 nan 8.310 nan 0.000 0.488 55 G N 1.210 110.009 108.800 -0.002 0.000 2.143 55 G HA2 -0.299 3.662 3.960 0.000 0.000 0.249 55 G HA3 -0.299 3.662 3.960 0.000 0.000 0.249 55 G C 0.468 175.308 174.900 -0.100 0.000 0.981 55 G CA 0.423 45.498 45.100 -0.041 0.000 0.665 55 G HN 0.611 nan 8.290 nan 0.000 0.528 56 N N 0.175 118.825 118.700 -0.082 0.000 2.416 56 N HA 0.117 4.857 4.740 0.000 0.000 0.177 56 N C -0.123 175.303 175.510 -0.141 0.000 1.036 56 N CA 0.620 53.594 53.050 -0.127 0.000 0.901 56 N CB 0.272 38.711 38.487 -0.080 0.000 0.976 56 N HN 0.367 nan 8.380 nan 0.000 0.444 57 D N 0.893 121.245 120.400 -0.079 0.000 2.420 57 D HA 0.262 4.902 4.640 0.000 0.000 0.255 57 D C -0.831 175.472 176.300 0.004 0.000 1.185 57 D CA -0.126 53.848 54.000 -0.043 0.000 0.904 57 D CB 1.470 42.273 40.800 0.005 0.000 1.102 57 D HN 0.062 nan 8.370 nan 0.000 0.534 58 I N 1.913 122.472 120.570 -0.017 0.000 2.390 58 I HA 0.219 4.389 4.170 0.000 0.000 0.283 58 I C 1.383 177.619 176.117 0.198 0.000 1.016 58 I CA -0.446 60.902 61.300 0.080 0.000 1.151 58 I CB 1.907 39.932 38.000 0.043 0.000 1.293 58 I HN 0.294 nan 8.210 nan 0.000 0.458 59 A N 6.526 129.520 122.820 0.290 0.000 1.902 59 A HA -0.071 4.249 4.320 0.000 0.000 0.217 59 A C 0.595 178.511 177.584 0.552 0.000 1.181 59 A CA 1.630 53.916 52.037 0.415 0.000 0.623 59 A CB 0.087 19.370 19.000 0.472 0.000 0.818 59 A HN 0.531 nan 8.150 nan 0.000 0.443 60 F N -0.371 119.714 119.950 0.225 0.000 2.617 60 F HA 0.509 5.036 4.527 0.000 0.000 0.325 60 F C -1.025 174.829 175.800 0.091 0.000 1.179 60 F CA -1.985 56.027 58.000 0.019 0.000 0.965 60 F CB 1.021 39.738 39.000 -0.472 0.000 1.232 60 F HN 0.250 nan 8.300 nan 0.000 0.461 61 H N 6.403 125.494 119.070 0.035 0.000 2.541 61 H HA 0.487 5.043 4.556 0.000 0.000 0.316 61 H C -1.942 173.173 175.328 -0.354 0.000 1.043 61 H CA -0.593 55.391 56.048 -0.108 0.000 1.232 61 H CB 0.976 30.872 29.762 0.224 0.000 1.406 61 H HN 0.475 nan 8.280 nan 0.000 0.469 62 F N 5.640 125.038 119.950 -0.920 0.000 2.445 62 F HA 0.349 4.876 4.527 0.000 0.000 0.348 62 F C -1.150 174.156 175.800 -0.824 0.000 1.125 62 F CA -0.759 56.761 58.000 -0.800 0.000 0.983 62 F CB 0.921 39.504 39.000 -0.696 0.000 1.198 62 F HN 0.640 nan 8.300 nan 0.000 0.436 63 N N 7.586 125.576 118.700 -1.182 0.000 2.727 63 N HA 0.435 5.175 4.740 0.000 0.000 0.252 63 N C -3.131 171.721 175.510 -1.096 0.000 1.283 63 N CA -2.201 50.188 53.050 -1.102 0.000 0.782 63 N CB 1.301 39.169 38.487 -1.031 0.000 1.199 63 N HN 0.120 nan 8.380 nan 0.000 0.520 64 P HA 0.112 nan 4.420 nan 0.000 0.265 64 P C -0.858 175.833 177.300 -1.015 0.000 1.193 64 P CA 0.337 62.700 63.100 -1.228 0.000 0.765 64 P CB 0.482 31.240 31.700 -1.571 0.000 0.823 65 R N 2.993 122.898 120.500 -0.993 0.000 2.473 65 R HA 0.327 4.667 4.340 0.000 0.000 0.303 65 R C -0.672 175.232 176.300 -0.661 0.000 1.002 65 R CA -0.520 55.106 56.100 -0.790 0.000 0.884 65 R CB 0.819 30.506 30.300 -1.022 0.000 1.173 65 R HN 0.396 nan 8.270 nan 0.000 0.464 66 F N 2.435 122.266 119.950 -0.198 0.000 2.669 66 F HA 0.212 4.739 4.527 0.000 0.000 0.353 66 F C 0.217 175.989 175.800 -0.047 0.000 1.192 66 F CA 0.019 57.970 58.000 -0.082 0.000 1.317 66 F CB 0.167 39.144 39.000 -0.038 0.000 1.652 66 F HN 0.291 nan 8.300 nan 0.000 0.608 67 E N -0.174 120.051 120.200 0.042 0.000 2.343 67 E HA 0.224 4.575 4.350 0.000 0.000 0.278 67 E C -0.953 175.760 176.600 0.189 0.000 0.910 67 E CA -1.048 55.416 56.400 0.106 0.000 0.757 67 E CB 1.548 31.301 29.700 0.089 0.000 1.218 67 E HN 0.136 nan 8.360 nan 0.000 0.435 68 D N 1.648 122.130 120.400 0.138 0.000 2.697 68 D HA -0.216 4.424 4.640 0.000 0.000 0.238 68 D C 0.826 177.188 176.300 0.104 0.000 1.152 68 D CA 1.745 55.808 54.000 0.104 0.000 0.666 68 D CB -1.203 39.644 40.800 0.078 0.000 1.037 68 D HN 0.993 nan 8.370 nan 0.000 0.423 69 G N -0.995 107.864 108.800 0.098 0.000 2.241 69 G HA2 0.069 4.029 3.960 0.000 0.000 0.244 69 G HA3 0.069 4.029 3.960 0.000 0.000 0.244 69 G C 0.693 175.655 174.900 0.103 0.000 0.998 69 G CA 0.714 45.867 45.100 0.087 0.000 0.621 69 G HN 1.710 nan 8.290 nan 0.000 0.519 70 G N -0.951 107.924 108.800 0.126 0.000 3.439 70 G HA2 0.490 4.450 3.960 0.000 0.000 0.686 70 G HA3 0.490 4.450 3.960 0.000 0.000 0.686 70 G C -0.431 174.523 174.900 0.091 0.000 1.075 70 G CA 0.214 45.332 45.100 0.029 0.000 0.926 70 G HN 2.234 nan 8.290 nan 0.000 0.485 71 Y N -0.935 119.260 120.300 -0.176 0.000 2.597 71 Y HA 0.800 5.351 4.550 0.000 0.000 0.340 71 Y C -0.518 175.240 175.900 -0.237 0.000 1.097 71 Y CA -1.788 56.225 58.100 -0.144 0.000 1.037 71 Y CB 1.434 39.825 38.460 -0.115 0.000 1.305 71 Y HN 0.629 nan 8.280 nan 0.000 0.463 72 V N 2.838 122.688 119.914 -0.108 0.000 2.459 72 V HA 0.489 4.609 4.120 0.000 0.000 0.295 72 V C -0.504 175.464 176.094 -0.209 0.000 1.029 72 V CA -0.944 61.145 62.300 -0.351 0.000 0.874 72 V CB 1.453 33.117 31.823 -0.264 0.000 0.985 72 V HN 0.720 nan 8.190 nan 0.000 0.438 73 V N 3.675 123.372 119.914 -0.361 0.000 2.407 73 V HA 0.335 4.456 4.120 0.000 0.000 0.278 73 V C -0.033 175.920 176.094 -0.235 0.000 1.037 73 V CA -0.257 61.928 62.300 -0.192 0.000 0.900 73 V CB 1.348 33.060 31.823 -0.185 0.000 0.983 73 V HN 1.022 nan 8.190 nan 0.000 0.459 74 C N 5.433 124.725 119.300 -0.013 0.000 2.351 74 C HA 0.749 5.209 4.460 0.000 0.000 0.326 74 C C 0.275 175.382 174.990 0.195 0.000 1.272 74 C CA -0.603 58.459 59.018 0.073 0.000 1.650 74 C CB 0.799 28.676 27.740 0.229 0.000 2.257 74 C HN 0.949 nan 8.230 nan 0.000 0.505 75 N N 0.059 118.900 118.700 0.234 0.000 3.106 75 N HA 0.573 5.313 4.740 0.000 0.000 0.253 75 N C -1.558 174.325 175.510 0.620 0.000 1.506 75 N CA -0.202 53.129 53.050 0.469 0.000 0.876 75 N CB 2.312 41.006 38.487 0.344 0.000 1.452 75 N HN 0.615 nan 8.380 nan 0.000 0.542 76 T N 0.700 115.659 114.554 0.676 0.000 2.886 76 T HA 0.449 4.800 4.350 0.000 0.000 0.292 76 T C -0.720 174.179 174.700 0.331 0.000 1.012 76 T CA -0.571 61.847 62.100 0.529 0.000 0.982 76 T CB 1.629 70.782 68.868 0.475 0.000 1.018 76 T HN 0.344 nan 8.240 nan 0.000 0.451 77 R N 2.405 122.875 120.500 -0.050 0.000 2.343 77 R HA 0.415 4.755 4.340 0.000 0.000 0.320 77 R C -1.042 175.138 176.300 -0.201 0.000 0.956 77 R CA -0.507 55.308 56.100 -0.475 0.000 0.836 77 R CB 0.815 30.390 30.300 -1.208 0.000 1.151 77 R HN 0.657 nan 8.270 nan 0.000 0.450 78 Q N 3.099 122.815 119.800 -0.140 0.000 2.310 78 Q HA 0.182 4.522 4.340 0.000 0.000 0.270 78 Q C -0.628 175.322 176.000 -0.084 0.000 1.025 78 Q CA -0.859 54.909 55.803 -0.059 0.000 0.772 78 Q CB 1.764 30.507 28.738 0.009 0.000 1.253 78 Q HN 0.654 nan 8.270 nan 0.000 0.450 79 N N 1.496 120.151 118.700 -0.075 0.000 2.740 79 N HA -0.234 4.506 4.740 0.000 0.000 0.248 79 N C 0.529 175.980 175.510 -0.099 0.000 1.062 79 N CA 1.548 54.557 53.050 -0.068 0.000 0.704 79 N CB -1.002 37.463 38.487 -0.037 0.000 0.968 79 N HN 1.145 nan 8.380 nan 0.000 0.547 80 G N -2.711 105.990 108.800 -0.164 0.000 2.205 80 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 80 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 80 G C 0.044 174.795 174.900 -0.249 0.000 0.980 80 G CA 0.643 45.625 45.100 -0.197 0.000 0.632 80 G HN 0.709 nan 8.290 nan 0.000 0.533 81 S N -0.538 115.027 115.700 -0.225 0.000 2.532 81 S HA 0.655 5.126 4.470 0.000 0.000 0.301 81 S C -0.367 174.096 174.600 -0.228 0.000 1.083 81 S CA -0.659 57.430 58.200 -0.185 0.000 1.025 81 S CB 1.204 64.380 63.200 -0.038 0.000 1.056 81 S HN 0.361 nan 8.310 nan 0.000 0.494 82 W N 1.171 122.479 121.300 0.013 0.000 2.237 82 W HA 0.550 5.210 4.660 0.000 0.000 0.335 82 W C 1.000 177.549 176.519 0.051 0.000 1.230 82 W CA -0.349 57.012 57.345 0.026 0.000 1.253 82 W CB 0.526 29.989 29.460 0.006 0.000 1.129 82 W HN 0.836 nan 8.180 nan 0.000 0.590 83 G N 1.728 110.759 108.800 0.384 0.000 2.606 83 G HA2 0.546 4.506 3.960 0.000 0.000 0.262 83 G HA3 0.546 4.506 3.960 0.000 0.000 0.262 83 G C -2.512 172.526 174.900 0.229 0.000 1.394 83 G CA -1.203 44.049 45.100 0.253 0.000 1.044 83 G HN 0.240 nan 8.290 nan 0.000 0.553 84 P HA 0.202 nan 4.420 nan 0.000 0.276 84 P C -0.561 176.833 177.300 0.156 0.000 1.230 84 P CA -0.025 63.154 63.100 0.131 0.000 0.776 84 P CB 1.224 32.980 31.700 0.093 0.000 0.888 85 E N 1.881 122.149 120.200 0.113 0.000 2.360 85 E HA 0.088 4.438 4.350 0.000 0.000 0.269 85 E C -0.154 176.522 176.600 0.126 0.000 1.022 85 E CA -0.014 56.455 56.400 0.115 0.000 0.887 85 E CB 0.537 30.266 29.700 0.047 0.000 0.990 85 E HN 0.415 nan 8.360 nan 0.000 0.426 86 E N 3.234 123.545 120.200 0.186 0.000 2.081 86 E HA 0.233 4.583 4.350 0.000 0.000 0.276 86 E C -0.571 176.102 176.600 0.122 0.000 0.950 86 E CA -0.342 56.158 56.400 0.167 0.000 0.776 86 E CB 1.196 31.057 29.700 0.268 0.000 1.094 86 E HN 0.168 nan 8.360 nan 0.000 0.402 87 R N 2.421 122.962 120.500 0.068 0.000 2.532 87 R HA 0.468 4.808 4.340 0.000 0.000 0.295 87 R C -0.454 175.864 176.300 0.030 0.000 0.968 87 R CA -0.923 55.215 56.100 0.063 0.000 0.916 87 R CB 1.345 31.663 30.300 0.031 0.000 1.124 87 R HN 0.147 nan 8.270 nan 0.000 0.463 88 K N 1.167 121.598 120.400 0.052 0.000 2.507 88 K HA 0.246 4.566 4.320 0.000 0.000 0.251 88 K C -0.466 176.208 176.600 0.124 0.000 0.943 88 K CA -0.445 55.849 56.287 0.013 0.000 0.794 88 K CB 1.604 34.010 32.500 -0.157 0.000 1.188 88 K HN 0.692 nan 8.250 nan 0.000 0.428 89 T N 0.276 114.855 114.554 0.041 0.000 2.946 89 T HA 0.309 4.660 4.350 0.000 0.000 0.295 89 T C -0.200 174.577 174.700 0.128 0.000 1.143 89 T CA -0.084 62.040 62.100 0.040 0.000 0.944 89 T CB -0.308 68.493 68.868 -0.113 0.000 1.800 89 T HN 0.824 nan 8.240 nan 0.000 0.590 90 H N -0.687 118.473 119.070 0.150 0.000 2.604 90 H HA -0.132 4.424 4.556 0.000 0.000 0.321 90 H C 0.035 175.440 175.328 0.128 0.000 1.132 90 H CA 0.115 56.244 56.048 0.134 0.000 1.129 90 H CB -1.527 28.320 29.762 0.142 0.000 1.526 90 H HN 0.561 nan 8.280 nan 0.000 0.415 91 M N 2.858 122.544 119.600 0.144 0.000 2.269 91 M HA 0.051 4.531 4.480 0.000 0.000 0.350 91 M C -1.586 174.610 176.300 -0.173 0.000 1.429 91 M CA -1.053 54.222 55.300 -0.042 0.000 1.063 91 M CB 0.686 33.255 32.600 -0.052 0.000 1.841 91 M HN 0.036 nan 8.290 nan 0.000 0.455 92 P HA 0.249 nan 4.420 nan 0.000 0.236 92 P C -1.405 175.432 177.300 -0.770 0.000 1.749 92 P CA 0.226 62.964 63.100 -0.604 0.000 0.994 92 P CB -0.456 30.750 31.700 -0.823 0.000 1.599 93 F N -0.423 119.475 119.950 -0.087 0.000 2.588 93 F HA 0.625 5.152 4.527 0.000 0.000 0.314 93 F C 0.255 176.221 175.800 0.277 0.000 1.069 93 F CA -0.822 57.235 58.000 0.094 0.000 0.931 93 F CB 2.357 41.424 39.000 0.112 0.000 1.260 93 F HN -0.243 nan 8.300 nan 0.000 0.465 94 Q N 1.842 121.946 119.800 0.507 0.000 2.309 94 Q HA 0.330 4.671 4.340 0.000 0.000 0.273 94 Q C -1.425 174.623 176.000 0.080 0.000 1.040 94 Q CA -0.977 55.017 55.803 0.318 0.000 0.834 94 Q CB 1.976 30.811 28.738 0.161 0.000 1.345 94 Q HN 0.573 nan 8.270 nan 0.000 0.414 95 K N 1.276 121.558 120.400 -0.196 0.000 2.530 95 K HA 0.036 4.356 4.320 0.000 0.000 0.280 95 K C 0.716 177.238 176.600 -0.131 0.000 1.004 95 K CA 1.556 57.647 56.287 -0.327 0.000 1.071 95 K CB 0.054 32.356 32.500 -0.329 0.000 0.876 95 K HN 0.969 nan 8.250 nan 0.000 0.487 96 G N 2.305 111.031 108.800 -0.123 0.000 2.168 96 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 96 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 96 G C -0.039 174.842 174.900 -0.032 0.000 0.977 96 G CA 0.149 45.206 45.100 -0.072 0.000 0.659 96 G HN 0.398 nan 8.290 nan 0.000 0.533 97 M N 0.736 120.344 119.600 0.013 0.000 2.456 97 M HA 0.434 4.914 4.480 0.000 0.000 0.324 97 M C -2.456 173.896 176.300 0.087 0.000 1.124 97 M CA -2.838 52.490 55.300 0.048 0.000 0.959 97 M CB 1.504 34.149 32.600 0.075 0.000 1.692 97 M HN -0.064 nan 8.290 nan 0.000 0.444 98 P HA 0.346 nan 4.420 nan 0.000 0.271 98 P C -1.349 175.973 177.300 0.036 0.000 1.216 98 P CA 0.007 63.055 63.100 -0.086 0.000 0.776 98 P CB 0.107 31.740 31.700 -0.112 0.000 0.881 99 F N -0.813 119.131 119.950 -0.011 0.000 2.588 99 F HA 0.630 5.157 4.527 0.000 0.000 0.310 99 F C -1.042 174.739 175.800 -0.031 0.000 1.082 99 F CA -1.530 56.481 58.000 0.017 0.000 0.929 99 F CB 1.498 40.630 39.000 0.220 0.000 1.254 99 F HN 0.104 nan 8.300 nan 0.000 0.455 100 D N 2.887 123.369 120.400 0.136 0.000 2.453 100 D HA 0.435 5.075 4.640 0.000 0.000 0.238 100 D C -1.761 174.618 176.300 0.132 0.000 1.088 100 D CA -0.280 53.757 54.000 0.060 0.000 0.854 100 D CB 1.362 42.162 40.800 0.000 0.000 1.076 100 D HN 0.666 nan 8.370 nan 0.000 0.533 101 L N 5.355 126.703 121.223 0.210 0.000 2.265 101 L HA 0.494 4.834 4.340 0.000 0.000 0.289 101 L C -1.431 175.374 176.870 -0.107 0.000 1.033 101 L CA -0.810 54.060 54.840 0.049 0.000 0.814 101 L CB 0.928 43.124 42.059 0.228 0.000 1.203 101 L HN 0.606 nan 8.230 nan 0.000 0.423 102 C N 5.612 124.763 119.300 -0.248 0.000 2.379 102 C HA 0.658 5.118 4.460 0.000 0.000 0.323 102 C C -0.734 174.072 174.990 -0.307 0.000 1.262 102 C CA -0.704 58.226 59.018 -0.146 0.000 1.581 102 C CB 0.147 27.869 27.740 -0.029 0.000 2.221 102 C HN 0.684 nan 8.230 nan 0.000 0.497 103 F N 6.004 126.019 119.950 0.107 0.000 2.403 103 F HA 0.497 5.024 4.527 0.000 0.000 0.355 103 F C -0.052 175.812 175.800 0.106 0.000 1.119 103 F CA -0.686 57.389 58.000 0.124 0.000 1.007 103 F CB 1.253 40.348 39.000 0.157 0.000 1.194 103 F HN 0.341 nan 8.300 nan 0.000 0.443 104 L N 5.484 126.833 121.223 0.209 0.000 2.255 104 L HA 0.511 4.851 4.340 0.000 0.000 0.289 104 L C -0.602 176.275 176.870 0.011 0.000 1.046 104 L CA -0.490 54.407 54.840 0.096 0.000 0.816 104 L CB 0.806 42.888 42.059 0.037 0.000 1.197 104 L HN 0.337 nan 8.230 nan 0.000 0.427 105 V N 6.433 126.284 119.914 -0.105 0.000 2.439 105 V HA 0.240 4.360 4.120 0.000 0.000 0.271 105 V C 0.424 176.323 176.094 -0.324 0.000 1.040 105 V CA -0.163 61.884 62.300 -0.421 0.000 1.002 105 V CB 0.323 31.771 31.823 -0.625 0.000 1.000 105 V HN 0.813 nan 8.190 nan 0.000 0.477 106 Q N 2.443 122.069 119.800 -0.289 0.000 2.378 106 Q HA 0.372 4.712 4.340 0.000 0.000 0.276 106 Q C 1.282 177.341 176.000 0.097 0.000 1.083 106 Q CA -0.194 55.544 55.803 -0.108 0.000 0.856 106 Q CB 1.876 30.539 28.738 -0.124 0.000 1.383 106 Q HN 0.790 nan 8.270 nan 0.000 0.458 107 S N -0.025 115.758 115.700 0.139 0.000 2.351 107 S HA -0.224 4.246 4.470 0.000 0.000 0.220 107 S C 1.852 176.630 174.600 0.296 0.000 1.035 107 S CA 1.984 60.327 58.200 0.238 0.000 1.031 107 S CB -0.544 62.729 63.200 0.122 0.000 0.928 107 S HN 0.694 nan 8.310 nan 0.000 0.433 108 S N 1.772 117.555 115.700 0.138 0.000 2.524 108 S HA 0.187 4.657 4.470 0.000 0.000 0.216 108 S C 0.108 174.575 174.600 -0.223 0.000 0.987 108 S CA 0.187 58.461 58.200 0.124 0.000 0.909 108 S CB -0.459 62.836 63.200 0.158 0.000 0.781 108 S HN 0.802 nan 8.310 nan 0.000 0.521 109 D N -0.677 119.395 120.400 -0.547 0.000 2.692 109 D HA 0.356 4.996 4.640 0.000 0.000 0.303 109 D C -1.463 174.301 176.300 -0.894 0.000 1.278 109 D CA -0.870 52.551 54.000 -0.965 0.000 0.852 109 D CB -0.166 40.050 40.800 -0.974 0.000 1.375 109 D HN 0.061 nan 8.370 nan 0.000 0.453 110 F N 0.247 119.863 119.950 -0.557 0.000 2.408 110 F HA 0.386 4.913 4.527 0.000 0.000 0.344 110 F C 1.072 176.772 175.800 -0.167 0.000 1.112 110 F CA -0.522 57.322 58.000 -0.260 0.000 1.096 110 F CB 1.682 40.554 39.000 -0.214 0.000 1.129 110 F HN 0.050 nan 8.300 nan 0.000 0.486 111 K N 3.413 123.860 120.400 0.078 0.000 2.240 111 K HA 0.577 4.897 4.320 0.000 0.000 0.271 111 K C -1.484 175.172 176.600 0.094 0.000 1.018 111 K CA -0.419 55.894 56.287 0.044 0.000 0.874 111 K CB 1.023 33.519 32.500 -0.008 0.000 1.098 111 K HN 0.471 nan 8.250 nan 0.000 0.458 112 V N 5.908 125.864 119.914 0.070 0.000 2.357 112 V HA 0.326 4.447 4.120 0.000 0.000 0.284 112 V C -0.457 175.614 176.094 -0.039 0.000 1.018 112 V CA -0.868 61.394 62.300 -0.065 0.000 0.841 112 V CB 1.262 33.067 31.823 -0.029 0.000 0.991 112 V HN 0.805 nan 8.190 nan 0.000 0.437 113 M N 5.352 124.878 119.600 -0.125 0.000 2.300 113 M HA 0.554 5.034 4.480 0.000 0.000 0.348 113 M C -0.554 175.674 176.300 -0.119 0.000 1.151 113 M CA -0.273 54.989 55.300 -0.063 0.000 1.046 113 M CB 1.785 34.356 32.600 -0.049 0.000 1.647 113 M HN 0.361 nan 8.290 nan 0.000 0.451 114 V N 4.486 124.345 119.914 -0.091 0.000 2.448 114 V HA 0.384 4.505 4.120 0.000 0.000 0.295 114 V C -0.077 175.940 176.094 -0.129 0.000 1.025 114 V CA -0.911 61.279 62.300 -0.183 0.000 0.859 114 V CB 1.519 33.066 31.823 -0.459 0.000 0.988 114 V HN 0.924 nan 8.190 nan 0.000 0.431 115 N N 4.076 122.730 118.700 -0.077 0.000 2.727 115 N HA -0.220 4.521 4.740 0.000 0.000 0.249 115 N C 1.157 176.645 175.510 -0.036 0.000 1.048 115 N CA 1.550 54.572 53.050 -0.048 0.000 0.714 115 N CB -1.100 37.346 38.487 -0.068 0.000 0.959 115 N HN 1.536 nan 8.380 nan 0.000 0.544 116 G N -1.998 106.787 108.800 -0.026 0.000 2.176 116 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 116 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 116 G C -0.049 174.845 174.900 -0.009 0.000 0.979 116 G CA 0.417 45.509 45.100 -0.013 0.000 0.641 116 G HN 0.414 nan 8.290 nan 0.000 0.530 117 I N 1.001 121.563 120.570 -0.013 0.000 2.441 117 I HA 0.503 4.673 4.170 0.000 0.000 0.295 117 I C 0.591 176.729 176.117 0.035 0.000 0.994 117 I CA -1.645 59.660 61.300 0.008 0.000 1.144 117 I CB 1.323 39.327 38.000 0.006 0.000 1.314 117 I HN 0.117 nan 8.210 nan 0.000 0.445 118 L N 5.556 126.806 121.223 0.046 0.000 2.584 118 L HA -0.047 4.293 4.340 0.000 0.000 0.272 118 L C 0.213 177.175 176.870 0.154 0.000 1.195 118 L CA 0.920 55.802 54.840 0.071 0.000 0.920 118 L CB -0.103 41.981 42.059 0.042 0.000 1.173 118 L HN 0.563 nan 8.230 nan 0.000 0.489 119 F N 6.261 126.216 119.950 0.008 0.000 2.480 119 F HA 0.373 4.900 4.527 0.000 0.000 0.280 119 F C 0.252 176.117 175.800 0.108 0.000 1.002 119 F CA 0.812 58.844 58.000 0.053 0.000 1.325 119 F CB 0.422 39.459 39.000 0.061 0.000 1.134 119 F HN 0.306 nan 8.300 nan 0.000 0.646 120 V N -0.498 119.393 119.914 -0.039 0.000 3.147 120 V HA 0.526 4.646 4.120 0.000 0.000 0.306 120 V C -1.565 174.553 176.094 0.040 0.000 1.209 120 V CA -0.915 61.329 62.300 -0.094 0.000 1.023 120 V CB 1.570 33.339 31.823 -0.091 0.000 1.059 120 V HN 0.188 nan 8.190 nan 0.000 0.435 121 Q N 1.795 121.601 119.800 0.010 0.000 2.312 121 Q HA 0.581 4.922 4.340 0.000 0.000 0.263 121 Q C -1.939 174.060 176.000 -0.003 0.000 0.995 121 Q CA -0.535 55.237 55.803 -0.052 0.000 0.853 121 Q CB 3.039 31.675 28.738 -0.171 0.000 1.300 121 Q HN 0.896 nan 8.270 nan 0.000 0.448 122 Y N 1.708 121.855 120.300 -0.254 0.000 2.329 122 Y HA 0.374 4.924 4.550 0.000 0.000 0.328 122 Y C -1.424 174.279 175.900 -0.329 0.000 0.992 122 Y CA -1.067 56.883 58.100 -0.250 0.000 1.151 122 Y CB 0.832 38.968 38.460 -0.540 0.000 1.150 122 Y HN 0.566 nan 8.280 nan 0.000 0.450 123 F N 4.793 124.442 119.950 -0.501 0.000 2.538 123 F HA 0.148 4.675 4.527 0.000 0.000 0.371 123 F C 0.762 176.330 175.800 -0.386 0.000 1.087 123 F CA 0.220 57.977 58.000 -0.406 0.000 1.250 123 F CB 0.286 39.121 39.000 -0.275 0.000 1.110 123 F HN 0.544 nan 8.300 nan 0.000 0.570 124 H N 3.389 122.503 119.070 0.072 0.000 3.070 124 H HA 0.064 4.620 4.556 0.000 0.000 0.313 124 H C 0.855 176.250 175.328 0.111 0.000 0.997 124 H CA 0.299 56.435 56.048 0.147 0.000 1.438 124 H CB 0.648 30.499 29.762 0.149 0.000 1.455 124 H HN 0.568 nan 8.280 nan 0.000 0.575 125 R N 2.287 122.950 120.500 0.271 0.000 2.279 125 R HA 0.120 4.460 4.340 0.000 0.000 0.195 125 R C -0.273 176.134 176.300 0.177 0.000 0.905 125 R CA 0.315 56.521 56.100 0.177 0.000 1.044 125 R CB 0.896 31.308 30.300 0.187 0.000 1.056 125 R HN 0.436 nan 8.270 nan 0.000 0.535 126 V N -0.991 119.060 119.914 0.229 0.000 3.040 126 V HA 0.588 4.708 4.120 0.000 0.000 0.312 126 V C -2.722 173.443 176.094 0.118 0.000 1.115 126 V CA -2.741 59.653 62.300 0.158 0.000 0.998 126 V CB 2.086 34.009 31.823 0.166 0.000 1.042 126 V HN -0.112 nan 8.190 nan 0.000 0.433 127 P HA 0.379 nan 4.420 nan 0.000 0.275 127 P C -0.884 176.377 177.300 -0.066 0.000 1.228 127 P CA -0.038 62.973 63.100 -0.149 0.000 0.786 127 P CB 0.592 32.189 31.700 -0.173 0.000 0.927 128 F N -2.303 117.551 119.950 -0.160 0.000 2.432 128 F HA 0.630 5.157 4.527 0.000 0.000 0.329 128 F C 0.837 176.597 175.800 -0.066 0.000 1.076 128 F CA -1.201 56.747 58.000 -0.086 0.000 1.018 128 F CB -0.011 38.899 39.000 -0.149 0.000 1.201 128 F HN 0.469 nan 8.300 nan 0.000 0.489 129 H N 0.677 119.830 119.070 0.139 0.000 2.423 129 H HA 0.613 5.169 4.556 0.000 0.000 0.227 129 H C 1.244 176.664 175.328 0.154 0.000 1.596 129 H CA -0.126 56.071 56.048 0.249 0.000 1.207 129 H CB -0.076 29.830 29.762 0.240 0.000 1.595 129 H HN 1.002 nan 8.280 nan 0.000 0.534 130 R N 0.603 121.182 120.500 0.131 0.000 2.189 130 R HA 0.108 4.448 4.340 0.000 0.000 0.223 130 R C 1.525 177.917 176.300 0.153 0.000 1.092 130 R CA 1.239 57.407 56.100 0.113 0.000 0.989 130 R CB -1.234 29.121 30.300 0.092 0.000 0.876 130 R HN 0.922 nan 8.270 nan 0.000 0.457 131 V N 1.251 121.293 119.914 0.214 0.000 2.415 131 V HA 0.312 4.432 4.120 0.000 0.000 0.267 131 V C -0.373 175.860 176.094 0.232 0.000 1.042 131 V CA -0.176 62.275 62.300 0.250 0.000 1.000 131 V CB 0.995 33.029 31.823 0.352 0.000 1.015 131 V HN 0.591 nan 8.190 nan 0.000 0.478 132 D N 1.795 122.317 120.400 0.202 0.000 2.440 132 D HA 0.246 4.886 4.640 0.000 0.000 0.216 132 D C 0.258 176.690 176.300 0.220 0.000 1.150 132 D CA -0.189 53.924 54.000 0.190 0.000 0.832 132 D CB 0.531 41.420 40.800 0.148 0.000 0.992 132 D HN 0.577 nan 8.370 nan 0.000 0.502 133 T N 0.296 114.978 114.554 0.214 0.000 3.097 133 T HA 0.367 4.717 4.350 0.000 0.000 0.332 133 T C -1.208 173.514 174.700 0.037 0.000 1.269 133 T CA -0.683 61.499 62.100 0.137 0.000 1.076 133 T CB 1.916 70.855 68.868 0.119 0.000 1.209 133 T HN 0.169 nan 8.240 nan 0.000 0.474 134 I N 1.951 122.489 120.570 -0.054 0.000 2.441 134 I HA 0.730 4.900 4.170 0.000 0.000 0.295 134 I C -0.774 175.169 176.117 -0.290 0.000 0.994 134 I CA -0.148 61.000 61.300 -0.253 0.000 1.144 134 I CB 1.194 39.059 38.000 -0.224 0.000 1.314 134 I HN 0.603 nan 8.210 nan 0.000 0.445 135 S N 5.524 121.035 115.700 -0.315 0.000 2.536 135 S HA 0.716 5.187 4.470 0.000 0.000 0.287 135 S C -1.094 173.425 174.600 -0.134 0.000 1.101 135 S CA -0.599 57.448 58.200 -0.254 0.000 0.950 135 S CB 2.200 65.233 63.200 -0.280 0.000 1.056 135 S HN 0.413 nan 8.310 nan 0.000 0.481 136 V N 3.123 123.029 119.914 -0.012 0.000 2.709 136 V HA 0.709 4.829 4.120 0.000 0.000 0.308 136 V C -0.859 175.267 176.094 0.053 0.000 1.062 136 V CA -0.892 61.431 62.300 0.040 0.000 0.901 136 V CB 1.848 33.721 31.823 0.083 0.000 1.003 136 V HN 1.062 nan 8.190 nan 0.000 0.425 137 N N 2.008 120.750 118.700 0.069 0.000 2.825 137 N HA 0.896 5.636 4.740 0.000 0.000 0.253 137 N C -0.224 175.346 175.510 0.100 0.000 1.426 137 N CA 0.099 53.186 53.050 0.062 0.000 0.851 137 N CB 2.014 40.523 38.487 0.037 0.000 1.470 137 N HN 1.273 nan 8.380 nan 0.000 0.517 138 G N -0.638 108.208 108.800 0.076 0.000 2.416 138 G HA2 -0.090 3.870 3.960 0.000 0.000 0.203 138 G HA3 -0.090 3.870 3.960 0.000 0.000 0.203 138 G C -0.888 174.056 174.900 0.072 0.000 1.227 138 G CA -0.221 44.934 45.100 0.092 0.000 1.041 138 G HN 0.937 nan 8.290 nan 0.000 0.546 139 S N 0.983 116.740 115.700 0.095 0.000 3.697 139 S HA 0.475 4.945 4.470 0.000 0.000 0.207 139 S C 0.358 174.917 174.600 -0.067 0.000 1.459 139 S CA 0.373 58.583 58.200 0.015 0.000 1.122 139 S CB -0.589 62.616 63.200 0.009 0.000 1.311 139 S HN 1.656 nan 8.310 nan 0.000 0.487 140 V N -0.622 119.232 119.914 -0.100 0.000 2.914 140 V HA 0.625 4.745 4.120 0.000 0.000 0.314 140 V C -0.627 175.394 176.094 -0.121 0.000 1.084 140 V CA -1.115 61.074 62.300 -0.185 0.000 0.963 140 V CB 1.909 33.523 31.823 -0.347 0.000 1.025 140 V HN 0.339 nan 8.190 nan 0.000 0.432 141 Q N 1.929 121.645 119.800 -0.140 0.000 2.309 141 Q HA 0.720 5.061 4.340 0.000 0.000 0.264 141 Q C -1.731 174.151 176.000 -0.196 0.000 1.008 141 Q CA -0.820 54.902 55.803 -0.136 0.000 0.853 141 Q CB 2.191 30.857 28.738 -0.120 0.000 1.314 141 Q HN 0.865 nan 8.270 nan 0.000 0.448 142 L N 2.074 123.184 121.223 -0.187 0.000 2.329 142 L HA 0.362 4.702 4.340 0.000 0.000 0.279 142 L C 0.494 177.228 176.870 -0.227 0.000 1.014 142 L CA -0.346 54.345 54.840 -0.248 0.000 0.814 142 L CB 1.994 43.910 42.059 -0.238 0.000 1.257 142 L HN 0.771 nan 8.230 nan 0.000 0.424 143 S N 1.197 116.720 115.700 -0.295 0.000 2.398 143 S HA 0.131 4.601 4.470 0.000 0.000 0.220 143 S C -0.561 174.021 174.600 -0.032 0.000 1.046 143 S CA 0.585 58.678 58.200 -0.179 0.000 0.953 143 S CB 0.286 63.347 63.200 -0.231 0.000 0.856 143 S HN 0.608 nan 8.310 nan 0.000 0.506 144 Y N -1.273 118.939 120.300 -0.146 0.000 2.624 144 Y HA 0.697 5.247 4.550 0.000 0.000 0.334 144 Y C -1.606 174.214 175.900 -0.134 0.000 1.155 144 Y CA -1.528 56.500 58.100 -0.120 0.000 1.046 144 Y CB 0.599 39.011 38.460 -0.081 0.000 1.316 144 Y HN -0.122 nan 8.280 nan 0.000 0.457 145 I N 3.301 123.915 120.570 0.074 0.000 2.389 145 I HA 0.585 4.756 4.170 0.000 0.000 0.288 145 I C -0.599 175.490 176.117 -0.047 0.000 0.999 145 I CA -0.575 60.716 61.300 -0.015 0.000 1.129 145 I CB 1.847 39.811 38.000 -0.061 0.000 1.288 145 I HN 0.799 nan 8.210 nan 0.000 0.444 146 S N 5.454 121.066 115.700 -0.147 0.000 2.599 146 S HA 0.787 5.257 4.470 0.000 0.000 0.294 146 S C -0.954 173.386 174.600 -0.434 0.000 1.094 146 S CA -0.724 57.355 58.200 -0.201 0.000 0.931 146 S CB 1.802 65.034 63.200 0.053 0.000 1.093 146 S HN 0.305 nan 8.310 nan 0.000 0.488 147 F N 0.774 120.802 119.950 0.131 0.000 2.551 147 F HA 0.672 5.199 4.527 0.000 0.000 0.316 147 F C 0.289 176.139 175.800 0.084 0.000 1.089 147 F CA -0.694 57.382 58.000 0.127 0.000 0.915 147 F CB 2.170 41.240 39.000 0.116 0.000 1.186 147 F HN 0.823 nan 8.300 nan 0.000 0.456 148 Q N 0.000 119.951 119.800 0.252 0.000 2.315 148 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 148 Q CA 0.000 55.899 55.803 0.159 0.000 1.022 148 Q CB 0.000 28.801 28.738 0.106 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481