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 2zjv_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWDSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKGRS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 D N 1.330 121.722 120.400 -0.013 0.000 2.414 2 D HA 0.183 4.817 4.640 -0.009 0.000 0.259 2 D C 1.196 177.459 176.300 -0.062 0.000 1.269 2 D CA -0.525 53.464 54.000 -0.019 0.000 1.028 2 D CB 0.544 41.336 40.800 -0.013 0.000 1.093 2 D HN 0.420 nan 8.370 nan 0.000 0.545 3 R N -0.389 120.079 120.500 -0.053 0.000 2.117 3 R HA -0.168 4.166 4.340 -0.009 0.000 0.243 3 R C 2.128 178.373 176.300 -0.091 0.000 1.143 3 R CA 1.802 57.852 56.100 -0.083 0.000 0.968 3 R CB -0.664 29.608 30.300 -0.046 0.000 0.863 3 R HN 0.614 nan 8.270 nan 0.000 0.444 4 A N 1.457 124.241 122.820 -0.061 0.000 1.933 4 A HA -0.193 4.122 4.320 -0.009 0.000 0.218 4 A C 1.570 179.131 177.584 -0.039 0.000 1.175 4 A CA 1.760 53.767 52.037 -0.050 0.000 0.628 4 A CB -0.274 18.694 19.000 -0.053 0.000 0.814 4 A HN 0.207 nan 8.150 nan 0.000 0.444 5 D N 0.172 120.538 120.400 -0.057 0.000 2.123 5 D HA -0.104 4.531 4.640 -0.009 0.000 0.200 5 D C 2.010 178.259 176.300 -0.085 0.000 0.976 5 D CA 1.011 54.995 54.000 -0.027 0.000 0.831 5 D CB -0.318 40.458 40.800 -0.039 0.000 0.974 5 D HN 0.343 nan 8.370 nan 0.000 0.469 6 I N 1.201 121.621 120.570 -0.249 0.000 2.069 6 I HA -0.236 3.928 4.170 -0.009 0.000 0.237 6 I C 2.617 178.532 176.117 -0.337 0.000 1.053 6 I CA 0.790 61.782 61.300 -0.514 0.000 1.311 6 I CB -1.375 36.178 38.000 -0.746 0.000 1.030 6 I HN 0.063 nan 8.210 nan 0.000 0.398 7 L N 0.786 121.885 121.223 -0.206 0.000 1.990 7 L HA -0.300 4.034 4.340 -0.009 0.000 0.213 7 L C 2.660 179.504 176.870 -0.044 0.000 1.072 7 L CA 1.990 56.763 54.840 -0.111 0.000 0.755 7 L CB -1.456 40.570 42.059 -0.055 0.000 0.889 7 L HN 0.281 nan 8.230 nan 0.000 0.432 8 Y N 1.105 121.335 120.300 -0.117 0.000 2.069 8 Y HA -0.349 4.196 4.550 -0.009 0.000 0.278 8 Y C 2.492 178.346 175.900 -0.077 0.000 1.175 8 Y CA 2.348 60.399 58.100 -0.082 0.000 1.134 8 Y CB -0.696 37.720 38.460 -0.074 0.000 0.965 8 Y HN 0.435 nan 8.280 nan 0.000 0.498 9 N N 0.488 119.085 118.700 -0.172 0.000 2.025 9 N HA -0.207 4.528 4.740 -0.009 0.000 0.194 9 N C 1.898 177.290 175.510 -0.196 0.000 1.044 9 N CA 1.979 54.888 53.050 -0.235 0.000 0.851 9 N CB -0.596 37.814 38.487 -0.129 0.000 1.036 9 N HN 0.344 nan 8.380 nan 0.000 0.422 10 I N 1.253 121.734 120.570 -0.147 0.000 2.118 10 I HA -0.249 3.915 4.170 -0.009 0.000 0.241 10 I C 2.345 178.415 176.117 -0.077 0.000 1.070 10 I CA 1.147 62.401 61.300 -0.076 0.000 1.327 10 I CB -1.178 36.785 38.000 -0.061 0.000 1.034 10 I HN 0.197 nan 8.210 nan 0.000 0.405 11 R N 0.589 121.027 120.500 -0.102 0.000 2.241 11 R HA -0.189 4.146 4.340 -0.009 0.000 0.224 11 R C 2.180 178.398 176.300 -0.137 0.000 1.101 11 R CA 1.175 57.223 56.100 -0.088 0.000 0.995 11 R CB -0.074 30.189 30.300 -0.062 0.000 0.870 11 R HN 0.516 nan 8.270 nan 0.000 0.463 12 Q N -0.985 118.673 119.800 -0.236 0.000 2.396 12 Q HA -0.023 4.311 4.340 -0.009 0.000 0.209 12 Q C 1.105 177.014 176.000 -0.151 0.000 0.906 12 Q CA 1.232 56.875 55.803 -0.267 0.000 0.927 12 Q CB 0.699 29.112 28.738 -0.542 0.000 1.069 12 Q HN 0.363 nan 8.270 nan 0.000 0.523 13 T N -3.026 111.464 114.554 -0.106 0.000 3.010 13 T HA 0.192 4.537 4.350 -0.009 0.000 0.257 13 T C 0.557 175.250 174.700 -0.011 0.000 1.020 13 T CA -0.012 62.058 62.100 -0.050 0.000 0.938 13 T CB 0.592 69.441 68.868 -0.033 0.000 1.049 13 T HN 0.035 nan 8.240 nan 0.000 0.522 14 S N 1.687 117.387 115.700 -0.001 0.000 2.505 14 S HA 0.385 4.849 4.470 -0.009 0.000 0.276 14 S C -0.096 174.531 174.600 0.046 0.000 1.274 14 S CA -0.711 57.515 58.200 0.043 0.000 1.053 14 S CB 0.017 63.252 63.200 0.057 0.000 0.919 14 S HN 0.511 nan 8.310 nan 0.000 0.490 15 R N 5.762 126.301 120.500 0.065 0.000 2.332 15 R HA 0.271 4.606 4.340 -0.009 0.000 0.306 15 R C -1.739 174.640 176.300 0.133 0.000 1.117 15 R CA -1.910 54.228 56.100 0.065 0.000 1.108 15 R CB 0.837 31.155 30.300 0.030 0.000 1.126 15 R HN 0.526 nan 8.270 nan 0.000 0.548 16 P HA -0.199 nan 4.420 nan 0.000 0.218 16 P C -0.101 177.352 177.300 0.255 0.000 1.146 16 P CA 1.349 64.559 63.100 0.183 0.000 0.813 16 P CB 0.370 32.122 31.700 0.086 0.000 0.778 17 D N -0.906 119.611 120.400 0.195 0.000 2.369 17 D HA 0.094 4.728 4.640 -0.009 0.000 0.211 17 D C 0.199 176.623 176.300 0.206 0.000 1.077 17 D CA 0.196 54.323 54.000 0.212 0.000 0.842 17 D CB 0.864 41.736 40.800 0.120 0.000 0.947 17 D HN 0.093 nan 8.370 nan 0.000 0.509 18 V N 2.512 122.506 119.914 0.133 0.000 2.334 18 V HA 0.226 4.340 4.120 -0.009 0.000 0.281 18 V C 0.453 176.355 176.094 -0.319 0.000 1.016 18 V CA -1.005 61.279 62.300 -0.027 0.000 0.832 18 V CB 2.126 33.925 31.823 -0.039 0.000 0.999 18 V HN 0.049 nan 8.190 nan 0.000 0.439 19 I N 8.191 128.466 120.570 -0.492 0.000 2.742 19 I HA 0.125 4.290 4.170 -0.009 0.000 0.287 19 I C -1.303 174.325 176.117 -0.816 0.000 1.186 19 I CA -1.107 59.509 61.300 -1.139 0.000 1.417 19 I CB 1.213 38.763 38.000 -0.749 0.000 1.377 19 I HN 0.501 nan 8.210 nan 0.000 0.556 20 P HA 0.037 nan 4.420 nan 0.000 0.235 20 P C -0.500 176.594 177.300 -0.344 0.000 1.765 20 P CA -0.147 62.675 63.100 -0.463 0.000 1.034 20 P CB -0.597 30.902 31.700 -0.333 0.000 1.984 21 T N 2.123 116.500 114.554 -0.295 0.000 2.779 21 T HA 0.081 4.426 4.350 -0.009 0.000 0.296 21 T C 0.345 174.975 174.700 -0.118 0.000 0.938 21 T CA 0.261 62.244 62.100 -0.195 0.000 1.119 21 T CB 0.243 69.012 68.868 -0.165 0.000 0.891 21 T HN 0.217 nan 8.240 nan 0.000 0.526 22 Q N 4.533 124.282 119.800 -0.085 0.000 2.296 22 Q HA 0.205 4.539 4.340 -0.009 0.000 0.263 22 Q C 0.932 176.907 176.000 -0.041 0.000 1.026 22 Q CA 0.059 55.832 55.803 -0.050 0.000 0.912 22 Q CB 0.155 28.874 28.738 -0.032 0.000 1.198 22 Q HN 0.526 nan 8.270 nan 0.000 0.407 23 R N 2.762 123.241 120.500 -0.035 0.000 3.793 23 R HA -0.307 4.028 4.340 -0.009 0.000 0.464 23 R C 0.549 176.832 176.300 -0.029 0.000 0.241 23 R CA 2.174 58.258 56.100 -0.027 0.000 1.464 23 R CB -1.510 28.779 30.300 -0.018 0.000 0.954 23 R HN 0.917 nan 8.270 nan 0.000 0.583 24 D N 1.221 121.609 120.400 -0.020 0.000 2.392 24 D HA 0.024 4.659 4.640 -0.009 0.000 0.206 24 D C 0.370 176.661 176.300 -0.015 0.000 1.046 24 D CA 0.419 54.409 54.000 -0.016 0.000 0.865 24 D CB 0.120 40.916 40.800 -0.007 0.000 0.969 24 D HN 0.406 nan 8.370 nan 0.000 0.509 25 R N 1.097 121.588 120.500 -0.016 0.000 2.640 25 R HA 0.195 4.529 4.340 -0.009 0.000 0.270 25 R C -2.061 174.226 176.300 -0.023 0.000 1.024 25 R CA -0.985 55.108 56.100 -0.011 0.000 1.085 25 R CB -0.586 29.710 30.300 -0.007 0.000 0.963 25 R HN 0.045 nan 8.270 nan 0.000 0.426 26 P HA -0.029 nan 4.420 nan 0.000 0.274 26 P C -0.423 176.856 177.300 -0.034 0.000 1.264 26 P CA -0.463 62.622 63.100 -0.024 0.000 0.795 26 P CB 0.444 32.149 31.700 0.009 0.000 1.064 27 V N 0.186 120.067 119.914 -0.054 0.000 2.432 27 V HA 0.349 4.464 4.120 -0.009 0.000 0.275 27 V C 0.809 176.935 176.094 0.054 0.000 1.043 27 V CA -0.502 61.777 62.300 -0.036 0.000 0.925 27 V CB 0.370 32.110 31.823 -0.139 0.000 0.985 27 V HN 0.669 nan 8.190 nan 0.000 0.466 28 A N 5.726 128.599 122.820 0.089 0.000 2.343 28 A HA 0.634 4.948 4.320 -0.009 0.000 0.305 28 A C -0.374 177.323 177.584 0.188 0.000 1.308 28 A CA -0.260 51.847 52.037 0.116 0.000 0.949 28 A CB 0.163 19.219 19.000 0.093 0.000 1.148 28 A HN 0.651 nan 8.150 nan 0.000 0.545 29 V N 2.938 122.966 119.914 0.189 0.000 2.459 29 V HA 0.441 4.555 4.120 -0.009 0.000 0.295 29 V C 0.162 176.371 176.094 0.192 0.000 1.029 29 V CA -0.396 62.053 62.300 0.248 0.000 0.874 29 V CB 1.920 33.870 31.823 0.211 0.000 0.985 29 V HN 0.865 nan 8.190 nan 0.000 0.438 30 S N 3.691 119.515 115.700 0.206 0.000 2.475 30 S HA 0.737 5.201 4.470 -0.009 0.000 0.298 30 S C -0.479 174.205 174.600 0.140 0.000 1.119 30 S CA -0.646 57.640 58.200 0.144 0.000 1.085 30 S CB 1.790 65.061 63.200 0.118 0.000 1.028 30 S HN 0.452 nan 8.310 nan 0.000 0.489 31 V N 2.229 122.201 119.914 0.096 0.000 2.487 31 V HA 0.742 4.856 4.120 -0.009 0.000 0.298 31 V C -0.234 175.883 176.094 0.039 0.000 1.028 31 V CA -0.537 61.806 62.300 0.073 0.000 0.860 31 V CB 1.719 33.571 31.823 0.048 0.000 0.991 31 V HN 0.852 nan 8.190 nan 0.000 0.427 32 S N 5.534 121.255 115.700 0.034 0.000 2.736 32 S HA 0.639 5.104 4.470 -0.009 0.000 0.285 32 S C -1.055 173.535 174.600 -0.017 0.000 1.163 32 S CA -0.559 57.649 58.200 0.012 0.000 1.025 32 S CB 0.667 63.894 63.200 0.045 0.000 1.030 32 S HN 0.599 nan 8.310 nan 0.000 0.486 33 L N 4.655 125.803 121.223 -0.125 0.000 2.276 33 L HA 0.514 4.849 4.340 -0.009 0.000 0.286 33 L C -0.046 176.662 176.870 -0.271 0.000 1.061 33 L CA -0.443 54.229 54.840 -0.280 0.000 0.807 33 L CB 1.233 42.861 42.059 -0.719 0.000 1.177 33 L HN 0.588 nan 8.230 nan 0.000 0.429 34 K N 4.335 124.654 120.400 -0.136 0.000 2.423 34 K HA 0.344 4.659 4.320 -0.009 0.000 0.234 34 K C -0.946 175.576 176.600 -0.131 0.000 1.051 34 K CA -0.441 55.818 56.287 -0.048 0.000 1.021 34 K CB 0.581 33.145 32.500 0.105 0.000 1.474 34 K HN 0.220 nan 8.250 nan 0.000 0.474 35 F N 3.243 123.230 119.950 0.062 0.000 2.571 35 F HA -0.087 4.436 4.527 -0.006 0.000 0.390 35 F C 1.371 177.241 175.800 0.117 0.000 1.043 35 F CA 0.047 58.115 58.000 0.113 0.000 1.164 35 F CB 0.188 39.237 39.000 0.082 0.000 1.049 35 F HN 0.440 nan 8.300 nan 0.000 0.552 36 I N 1.636 122.257 120.570 0.086 0.000 3.462 36 I HA 0.055 4.220 4.170 -0.009 0.000 0.290 36 I C 0.579 176.559 176.117 -0.228 0.000 1.236 36 I CA 0.685 61.871 61.300 -0.190 0.000 1.418 36 I CB -0.740 36.960 38.000 -0.499 0.000 1.102 36 I HN 0.550 nan 8.210 nan 0.000 0.441 37 N N 0.402 119.074 118.700 -0.047 0.000 3.134 37 N HA 0.246 4.981 4.740 -0.009 0.000 0.235 37 N C -1.634 173.924 175.510 0.079 0.000 1.092 37 N CA -0.309 52.593 53.050 -0.248 0.000 1.038 37 N CB 1.786 40.147 38.487 -0.210 0.000 1.684 37 N HN -0.143 nan 8.380 nan 0.000 0.551 38 I N 4.357 125.001 120.570 0.124 0.000 2.330 38 I HA 0.299 4.463 4.170 -0.009 0.000 0.286 38 I C 0.937 177.038 176.117 -0.027 0.000 1.025 38 I CA -0.435 60.871 61.300 0.011 0.000 1.197 38 I CB 0.937 38.839 38.000 -0.164 0.000 1.358 38 I HN 0.350 nan 8.210 nan 0.000 0.467 39 L N 3.754 124.961 121.223 -0.026 0.000 2.822 39 L HA 0.296 4.630 4.340 -0.009 0.000 0.153 39 L C 0.927 177.797 176.870 0.001 0.000 1.695 39 L CA -0.674 54.183 54.840 0.028 0.000 2.336 39 L CB -0.060 42.021 42.059 0.036 0.000 2.854 39 L HN 0.471 nan 8.230 nan 0.000 0.610 40 E N -0.201 120.029 120.200 0.050 0.000 2.696 40 E HA 0.008 4.353 4.350 -0.009 0.000 0.270 40 E C -1.364 175.242 176.600 0.010 0.000 0.958 40 E CA 0.197 56.638 56.400 0.067 0.000 0.964 40 E CB 0.436 30.169 29.700 0.056 0.000 0.948 40 E HN 0.180 nan 8.360 nan 0.000 0.472 41 V N 4.528 124.484 119.914 0.071 0.000 2.971 41 V HA 0.386 4.500 4.120 -0.009 0.000 0.309 41 V C -0.619 175.549 176.094 0.122 0.000 1.130 41 V CA -0.944 61.391 62.300 0.057 0.000 0.964 41 V CB 2.295 34.118 31.823 -0.000 0.000 1.029 41 V HN 0.726 nan 8.190 nan 0.000 0.427 42 N N 2.004 120.765 118.700 0.103 0.000 2.594 42 N HA 0.199 4.933 4.740 -0.009 0.000 0.280 42 N C 0.411 175.971 175.510 0.083 0.000 1.156 42 N CA -0.250 52.855 53.050 0.092 0.000 0.831 42 N CB 2.316 40.844 38.487 0.070 0.000 1.379 42 N HN 0.927 nan 8.380 nan 0.000 0.536 43 E N 3.644 123.894 120.200 0.082 0.000 2.268 43 E HA -0.051 4.294 4.350 -0.009 0.000 0.195 43 E C 1.331 177.959 176.600 0.047 0.000 0.995 43 E CA 0.708 57.145 56.400 0.061 0.000 0.836 43 E CB 0.313 30.044 29.700 0.051 0.000 0.763 43 E HN 0.569 nan 8.360 nan 0.000 0.491 44 I N 1.078 121.676 120.570 0.047 0.000 2.233 44 I HA -0.172 3.992 4.170 -0.009 0.000 0.243 44 I C 2.463 178.603 176.117 0.038 0.000 1.093 44 I CA 1.763 63.085 61.300 0.038 0.000 1.380 44 I CB -1.391 36.630 38.000 0.035 0.000 1.067 44 I HN 0.259 nan 8.210 nan 0.000 0.413 45 T N -2.561 112.019 114.554 0.043 0.000 3.086 45 T HA 0.135 4.479 4.350 -0.009 0.000 0.250 45 T C 0.535 175.265 174.700 0.050 0.000 1.074 45 T CA -0.353 61.773 62.100 0.042 0.000 0.988 45 T CB -0.322 68.570 68.868 0.039 0.000 0.988 45 T HN 0.226 nan 8.240 nan 0.000 0.530 46 N N 2.404 121.138 118.700 0.057 0.000 2.608 46 N HA -0.133 4.602 4.740 -0.009 0.000 0.273 46 N C -0.939 174.618 175.510 0.078 0.000 1.133 46 N CA 0.971 54.061 53.050 0.067 0.000 0.726 46 N CB -0.991 37.532 38.487 0.061 0.000 0.890 46 N HN 0.769 nan 8.380 nan 0.000 0.548 47 E N -0.986 119.264 120.200 0.083 0.000 2.352 47 E HA 0.595 4.939 4.350 -0.009 0.000 0.280 47 E C -0.640 176.009 176.600 0.082 0.000 0.930 47 E CA -0.952 55.499 56.400 0.085 0.000 0.765 47 E CB 2.333 32.070 29.700 0.061 0.000 1.219 47 E HN 0.139 nan 8.360 nan 0.000 0.434 48 V N -1.303 118.669 119.914 0.096 0.000 3.007 48 V HA 0.609 4.724 4.120 -0.009 0.000 0.311 48 V C -0.996 175.146 176.094 0.080 0.000 1.120 48 V CA -0.880 61.450 62.300 0.050 0.000 0.980 48 V CB 2.276 34.096 31.823 -0.005 0.000 1.033 48 V HN 0.683 nan 8.190 nan 0.000 0.429 49 D N 1.895 122.312 120.400 0.029 0.000 2.460 49 D HA 0.564 5.198 4.640 -0.009 0.000 0.232 49 D C -0.807 175.545 176.300 0.087 0.000 1.079 49 D CA 0.111 54.144 54.000 0.055 0.000 0.864 49 D CB 1.771 42.584 40.800 0.022 0.000 1.048 49 D HN 0.526 nan 8.370 nan 0.000 0.523 50 V N 2.615 122.672 119.914 0.238 0.000 2.732 50 V HA 0.496 4.610 4.120 -0.009 0.000 0.310 50 V C 0.269 176.584 176.094 0.368 0.000 1.053 50 V CA -0.802 61.691 62.300 0.322 0.000 0.957 50 V CB 2.272 34.385 31.823 0.483 0.000 1.018 50 V HN 0.237 nan 8.190 nan 0.000 0.452 51 V N 4.391 124.495 119.914 0.317 0.000 2.487 51 V HA 0.691 4.805 4.120 -0.009 0.000 0.298 51 V C -0.812 175.427 176.094 0.242 0.000 1.028 51 V CA -0.438 61.953 62.300 0.151 0.000 0.860 51 V CB 1.209 33.058 31.823 0.043 0.000 0.991 51 V HN 0.815 nan 8.190 nan 0.000 0.427 52 F N 1.996 121.965 119.950 0.032 0.000 2.641 52 F HA 0.736 5.257 4.527 -0.010 0.000 0.308 52 F C -1.666 174.168 175.800 0.058 0.000 1.105 52 F CA -1.442 56.495 58.000 -0.106 0.000 0.964 52 F CB 1.163 39.964 39.000 -0.332 0.000 1.294 52 F HN 0.322 nan 8.300 nan 0.000 0.442 53 W N 3.032 124.335 121.300 0.005 0.000 2.358 53 W HA 0.396 5.053 4.660 -0.005 0.000 0.307 53 W C -0.080 176.444 176.519 0.008 0.000 1.203 53 W CA -0.833 56.458 57.345 -0.090 0.000 1.279 53 W CB 1.133 30.517 29.460 -0.127 0.000 1.264 53 W HN 0.743 nan 8.180 nan 0.000 0.474 54 Q N 3.202 123.112 119.800 0.183 0.000 2.490 54 Q HA 0.074 4.408 4.340 -0.009 0.000 0.226 54 Q C 0.070 176.087 176.000 0.029 0.000 1.132 54 Q CA -0.140 55.759 55.803 0.160 0.000 0.928 54 Q CB 0.489 29.332 28.738 0.175 0.000 1.299 54 Q HN 0.427 nan 8.270 nan 0.000 0.528 55 Q N 2.777 122.612 119.800 0.059 0.000 2.307 55 Q HA 0.129 4.464 4.340 -0.009 0.000 0.261 55 Q C -1.115 174.930 176.000 0.076 0.000 1.051 55 Q CA 0.365 56.190 55.803 0.037 0.000 0.911 55 Q CB 0.671 29.443 28.738 0.057 0.000 1.227 55 Q HN 0.505 nan 8.270 nan 0.000 0.418 56 T N 3.406 118.026 114.554 0.109 0.000 2.809 56 T HA 0.468 4.812 4.350 -0.009 0.000 0.284 56 T C -0.730 174.131 174.700 0.269 0.000 0.992 56 T CA -0.615 61.634 62.100 0.248 0.000 0.957 56 T CB 1.648 70.746 68.868 0.384 0.000 0.942 56 T HN 0.454 nan 8.240 nan 0.000 0.439 57 T N 2.701 117.424 114.554 0.281 0.000 2.916 57 T HA 0.854 5.198 4.350 -0.009 0.000 0.292 57 T C -1.137 173.801 174.700 0.397 0.000 1.055 57 T CA -0.977 61.213 62.100 0.150 0.000 1.009 57 T CB 1.536 70.436 68.868 0.052 0.000 1.118 57 T HN 0.878 nan 8.240 nan 0.000 0.497 58 W N -0.450 120.915 121.300 0.107 0.000 2.900 58 W HA 0.694 5.348 4.660 -0.010 0.000 0.382 58 W C -1.771 174.811 176.519 0.104 0.000 1.108 58 W CA -0.901 56.518 57.345 0.124 0.000 1.132 58 W CB 0.461 30.047 29.460 0.210 0.000 1.474 58 W HN 0.737 nan 8.180 nan 0.000 0.566 59 S N 0.665 116.590 115.700 0.374 0.000 2.542 59 S HA 0.575 5.040 4.470 -0.009 0.000 0.293 59 S C -1.978 172.802 174.600 0.300 0.000 1.089 59 S CA -0.341 57.975 58.200 0.194 0.000 0.961 59 S CB 1.561 64.820 63.200 0.099 0.000 1.062 59 S HN 0.654 nan 8.310 nan 0.000 0.483 60 D N 1.897 122.412 120.400 0.192 0.000 2.328 60 D HA 0.347 4.981 4.640 -0.009 0.000 0.243 60 D C 1.016 177.370 176.300 0.091 0.000 1.324 60 D CA -0.437 53.663 54.000 0.168 0.000 0.966 60 D CB 0.646 41.610 40.800 0.273 0.000 1.324 60 D HN 0.534 nan 8.370 nan 0.000 0.549 61 R N 0.561 121.090 120.500 0.048 0.000 2.117 61 R HA -0.135 4.200 4.340 -0.009 0.000 0.243 61 R C 1.773 178.098 176.300 0.042 0.000 1.143 61 R CA 1.891 58.009 56.100 0.029 0.000 0.968 61 R CB -0.660 29.645 30.300 0.009 0.000 0.863 61 R HN 0.560 nan 8.270 nan 0.000 0.444 62 T N -0.749 113.830 114.554 0.041 0.000 2.969 62 T HA -0.093 4.252 4.350 -0.009 0.000 0.271 62 T C 1.715 176.460 174.700 0.075 0.000 1.127 62 T CA 1.009 63.135 62.100 0.043 0.000 1.102 62 T CB -0.183 68.701 68.868 0.026 0.000 0.855 62 T HN 0.216 nan 8.240 nan 0.000 0.536 63 L N 0.120 121.408 121.223 0.108 0.000 2.585 63 L HA 0.472 4.806 4.340 -0.009 0.000 0.226 63 L C 1.755 178.788 176.870 0.272 0.000 1.113 63 L CA -0.333 54.610 54.840 0.171 0.000 0.876 63 L CB -0.546 41.623 42.059 0.184 0.000 1.072 63 L HN 0.288 nan 8.230 nan 0.000 0.468 64 A N 0.974 123.889 122.820 0.160 0.000 2.492 64 A HA 0.208 4.523 4.320 -0.009 0.000 0.236 64 A C -0.746 176.993 177.584 0.258 0.000 1.078 64 A CA 0.305 52.403 52.037 0.100 0.000 0.773 64 A CB -0.102 18.895 19.000 -0.005 0.000 1.023 64 A HN 0.443 nan 8.150 nan 0.000 0.504 65 W N 0.312 121.603 121.300 -0.015 0.000 3.275 65 W HA 0.520 5.175 4.660 -0.009 0.000 0.306 65 W C -1.464 175.040 176.519 -0.024 0.000 1.259 65 W CA -0.949 56.387 57.345 -0.014 0.000 1.194 65 W CB 0.373 29.829 29.460 -0.007 0.000 1.375 65 W HN 0.678 nan 8.180 nan 0.000 0.564 66 D N 1.804 122.275 120.400 0.118 0.000 2.338 66 D HA 0.260 4.895 4.640 -0.009 0.000 0.255 66 D C 0.657 176.986 176.300 0.048 0.000 1.237 66 D CA 0.359 54.353 54.000 -0.010 0.000 0.883 66 D CB 1.135 41.937 40.800 0.003 0.000 1.087 66 D HN 0.514 nan 8.370 nan 0.000 0.485 67 S N 1.714 117.342 115.700 -0.121 0.000 2.526 67 S HA 0.078 4.543 4.470 -0.009 0.000 0.247 67 S C 1.436 176.009 174.600 -0.046 0.000 1.076 67 S CA -0.032 58.159 58.200 -0.014 0.000 1.105 67 S CB -0.152 62.968 63.200 -0.134 0.000 0.793 67 S HN 0.390 nan 8.310 nan 0.000 0.458 68 S N 1.516 117.132 115.700 -0.140 0.000 2.345 68 S HA -0.110 4.354 4.470 -0.009 0.000 0.219 68 S C 1.270 175.781 174.600 -0.149 0.000 1.031 68 S CA 0.592 58.641 58.200 -0.253 0.000 0.984 68 S CB -0.713 62.160 63.200 -0.545 0.000 0.874 68 S HN 0.738 nan 8.310 nan 0.000 0.451 69 H N 1.432 120.539 119.070 0.060 0.000 2.594 69 H HA 0.504 5.054 4.556 -0.009 0.000 0.279 69 H C 0.423 175.794 175.328 0.071 0.000 1.042 69 H CA 0.274 56.354 56.048 0.055 0.000 1.177 69 H CB -0.040 29.750 29.762 0.045 0.000 1.524 69 H HN 0.601 nan 8.280 nan 0.000 0.537 70 S N -0.350 115.453 115.700 0.172 0.000 2.667 70 S HA 0.595 5.060 4.470 -0.009 0.000 0.292 70 S C -3.027 171.694 174.600 0.203 0.000 1.126 70 S CA -1.801 56.506 58.200 0.179 0.000 0.881 70 S CB 2.698 66.016 63.200 0.197 0.000 1.132 70 S HN -0.205 nan 8.310 nan 0.000 0.492 71 P HA 0.143 nan 4.420 nan 0.000 0.269 71 P C -0.226 177.283 177.300 0.349 0.000 1.211 71 P CA 0.025 63.257 63.100 0.220 0.000 0.781 71 P CB 0.242 32.050 31.700 0.181 0.000 0.877 72 D N 0.421 120.941 120.400 0.200 0.000 2.501 72 D HA 0.073 4.708 4.640 -0.009 0.000 0.224 72 D C -0.090 176.251 176.300 0.068 0.000 1.202 72 D CA 0.121 54.147 54.000 0.043 0.000 0.829 72 D CB 0.578 41.322 40.800 -0.094 0.000 1.023 72 D HN 0.370 nan 8.370 nan 0.000 0.499 73 Q N 0.427 120.387 119.800 0.266 0.000 2.403 73 Q HA 0.397 4.732 4.340 -0.009 0.000 0.267 73 Q C -1.633 174.500 176.000 0.222 0.000 0.991 73 Q CA -0.794 55.144 55.803 0.224 0.000 0.906 73 Q CB 3.225 32.013 28.738 0.083 0.000 1.422 73 Q HN 0.127 nan 8.270 nan 0.000 0.400 74 V N -1.500 118.535 119.914 0.201 0.000 3.087 74 V HA 0.698 4.813 4.120 -0.009 0.000 0.306 74 V C -0.542 175.583 176.094 0.051 0.000 1.187 74 V CA -0.864 61.489 62.300 0.088 0.000 0.999 74 V CB 2.135 33.965 31.823 0.012 0.000 1.049 74 V HN 0.636 nan 8.190 nan 0.000 0.431 75 S N 1.518 117.228 115.700 0.017 0.000 2.499 75 S HA 0.795 5.259 4.470 -0.009 0.000 0.279 75 S C -0.316 174.281 174.600 -0.006 0.000 1.219 75 S CA -0.447 57.755 58.200 0.004 0.000 1.062 75 S CB 1.181 64.379 63.200 -0.003 0.000 0.978 75 S HN 0.842 nan 8.310 nan 0.000 0.489 76 V N 4.942 124.851 119.914 -0.008 0.000 2.789 76 V HA 0.431 4.546 4.120 -0.009 0.000 0.311 76 V C -2.680 173.396 176.094 -0.029 0.000 1.073 76 V CA -2.510 59.780 62.300 -0.016 0.000 0.921 76 V CB 1.765 33.583 31.823 -0.008 0.000 1.009 76 V HN 0.544 nan 8.190 nan 0.000 0.426 77 P HA 0.233 nan 4.420 nan 0.000 0.267 77 P C 1.255 178.509 177.300 -0.077 0.000 1.209 77 P CA -0.128 62.943 63.100 -0.048 0.000 0.763 77 P CB 0.426 32.106 31.700 -0.033 0.000 0.816 78 I N 1.321 121.800 120.570 -0.152 0.000 2.423 78 I HA -0.255 3.910 4.170 -0.009 0.000 0.254 78 I C 1.557 177.600 176.117 -0.124 0.000 1.151 78 I CA 1.894 63.066 61.300 -0.214 0.000 1.421 78 I CB -1.007 36.720 38.000 -0.454 0.000 1.079 78 I HN 0.219 nan 8.210 nan 0.000 0.431 79 S N 0.585 116.232 115.700 -0.089 0.000 2.469 79 S HA -0.059 4.405 4.470 -0.009 0.000 0.238 79 S C 1.779 176.362 174.600 -0.028 0.000 0.998 79 S CA 1.149 59.315 58.200 -0.057 0.000 0.957 79 S CB -0.546 62.629 63.200 -0.042 0.000 0.764 79 S HN 0.568 nan 8.310 nan 0.000 0.514 80 S N 0.954 116.642 115.700 -0.021 0.000 2.503 80 S HA 0.397 4.861 4.470 -0.009 0.000 0.217 80 S C 0.487 175.108 174.600 0.034 0.000 0.999 80 S CA -0.125 58.076 58.200 0.002 0.000 0.914 80 S CB -0.192 63.006 63.200 -0.004 0.000 0.782 80 S HN 0.435 nan 8.310 nan 0.000 0.520 81 L N -0.230 121.019 121.223 0.043 0.000 2.332 81 L HA 0.569 4.903 4.340 -0.009 0.000 0.269 81 L C -0.414 176.542 176.870 0.142 0.000 1.016 81 L CA -1.118 53.800 54.840 0.130 0.000 0.809 81 L CB 0.690 42.856 42.059 0.178 0.000 1.280 81 L HN 0.293 nan 8.230 nan 0.000 0.447 82 W N 1.657 122.995 121.300 0.063 0.000 2.272 82 W HA 0.581 5.236 4.660 -0.009 0.000 0.318 82 W C -1.347 175.121 176.519 -0.085 0.000 1.255 82 W CA -0.324 57.009 57.345 -0.020 0.000 1.200 82 W CB 0.914 30.349 29.460 -0.043 0.000 1.170 82 W HN 0.077 nan 8.180 nan 0.000 0.549 83 V N 8.136 127.300 119.914 -1.250 0.000 2.638 83 V HA 0.330 4.444 4.120 -0.009 0.000 0.306 83 V C -1.891 173.096 176.094 -1.845 0.000 1.052 83 V CA -2.232 59.225 62.300 -1.406 0.000 0.885 83 V CB 1.881 33.334 31.823 -0.617 0.000 0.999 83 V HN 0.507 nan 8.190 nan 0.000 0.424 84 P HA 0.021 nan 4.420 nan 0.000 0.264 84 P C -0.419 176.597 177.300 -0.473 0.000 1.179 84 P CA 0.138 62.643 63.100 -0.992 0.000 0.763 84 P CB 0.304 31.645 31.700 -0.598 0.000 0.806 85 D N 3.680 123.985 120.400 -0.158 0.000 3.134 85 D HA 0.056 4.691 4.640 -0.009 0.000 0.248 85 D C 0.065 176.425 176.300 0.099 0.000 1.273 85 D CA -0.073 53.925 54.000 -0.003 0.000 0.904 85 D CB -0.606 40.276 40.800 0.137 0.000 1.089 85 D HN 0.235 nan 8.370 nan 0.000 0.478 86 L N 0.287 121.538 121.223 0.047 0.000 2.483 86 L HA 0.438 4.773 4.340 -0.009 0.000 0.275 86 L C 0.581 177.501 176.870 0.083 0.000 1.220 86 L CA -0.215 54.679 54.840 0.091 0.000 0.833 86 L CB 0.517 42.609 42.059 0.055 0.000 1.102 86 L HN 0.288 nan 8.230 nan 0.000 0.490 87 A N 1.525 124.406 122.820 0.101 0.000 2.540 87 A HA 0.684 4.999 4.320 -0.009 0.000 0.297 87 A C -0.653 176.961 177.584 0.051 0.000 1.056 87 A CA -0.458 51.612 52.037 0.056 0.000 0.700 87 A CB 1.318 20.305 19.000 -0.023 0.000 1.280 87 A HN 0.752 nan 8.150 nan 0.000 0.398 88 A N 1.659 124.530 122.820 0.085 0.000 2.395 88 A HA 0.498 4.813 4.320 -0.009 0.000 0.286 88 A C 0.461 178.184 177.584 0.233 0.000 1.193 88 A CA -0.134 51.988 52.037 0.142 0.000 0.852 88 A CB -0.692 18.554 19.000 0.411 0.000 1.118 88 A HN 0.915 nan 8.150 nan 0.000 0.524 89 Y N 2.055 122.484 120.300 0.215 0.000 2.256 89 Y HA -0.233 4.311 4.550 -0.009 0.000 0.288 89 Y C 2.012 178.028 175.900 0.193 0.000 1.155 89 Y CA 1.153 59.398 58.100 0.242 0.000 1.203 89 Y CB 0.057 38.670 38.460 0.255 0.000 0.980 89 Y HN 0.865 nan 8.280 nan 0.000 0.530 90 N N 0.362 119.274 118.700 0.352 0.000 2.273 90 N HA 0.183 4.917 4.740 -0.009 0.000 0.231 90 N C -0.300 175.383 175.510 0.288 0.000 1.134 90 N CA 0.147 53.364 53.050 0.279 0.000 0.856 90 N CB 0.021 38.656 38.487 0.247 0.000 1.068 90 N HN 0.024 nan 8.380 nan 0.000 0.510 91 A N 1.232 124.194 122.820 0.238 0.000 2.388 91 A HA 0.467 4.781 4.320 -0.009 0.000 0.257 91 A C 1.003 178.557 177.584 -0.050 0.000 1.095 91 A CA -0.649 51.394 52.037 0.010 0.000 0.791 91 A CB -0.005 18.943 19.000 -0.087 0.000 1.029 91 A HN 0.500 nan 8.150 nan 0.000 0.489 92 I N -0.058 120.437 120.570 -0.125 0.000 3.833 92 I HA 0.396 4.561 4.170 -0.009 0.000 0.328 92 I C 0.051 176.102 176.117 -0.110 0.000 1.554 92 I CA 0.142 61.396 61.300 -0.077 0.000 1.116 92 I CB -0.192 37.788 38.000 -0.033 0.000 1.182 92 I HN 0.465 nan 8.210 nan 0.000 0.459 93 S N 0.794 116.396 115.700 -0.163 0.000 2.542 93 S HA 0.404 4.869 4.470 -0.009 0.000 0.276 93 S C -0.824 173.678 174.600 -0.163 0.000 1.148 93 S CA -0.992 57.120 58.200 -0.147 0.000 0.886 93 S CB 1.622 64.731 63.200 -0.152 0.000 1.109 93 S HN 0.390 nan 8.310 nan 0.000 0.458 94 K N 1.966 122.291 120.400 -0.125 0.000 2.326 94 K HA 0.391 4.706 4.320 -0.009 0.000 0.275 94 K C -2.453 174.079 176.600 -0.113 0.000 1.018 94 K CA -1.341 54.876 56.287 -0.117 0.000 0.962 94 K CB -0.376 32.065 32.500 -0.097 0.000 0.953 94 K HN 0.482 nan 8.250 nan 0.000 0.475 95 P HA -0.058 nan 4.420 nan 0.000 0.264 95 P C -0.980 176.270 177.300 -0.084 0.000 1.193 95 P CA 0.317 63.366 63.100 -0.085 0.000 0.763 95 P CB 0.581 32.257 31.700 -0.040 0.000 0.810 96 E N 2.740 122.881 120.200 -0.100 0.000 2.042 96 E HA 0.235 4.580 4.350 -0.009 0.000 0.260 96 E C -0.579 175.964 176.600 -0.095 0.000 0.975 96 E CA -0.766 55.583 56.400 -0.084 0.000 0.799 96 E CB 0.557 30.211 29.700 -0.077 0.000 1.131 96 E HN 0.191 nan 8.360 nan 0.000 0.423 97 V N 6.741 126.611 119.914 -0.074 0.000 2.421 97 V HA -0.039 4.075 4.120 -0.009 0.000 0.271 97 V C 1.207 177.264 176.094 -0.061 0.000 1.031 97 V CA 0.434 62.689 62.300 -0.075 0.000 1.032 97 V CB 0.407 32.214 31.823 -0.027 0.000 1.009 97 V HN 0.734 nan 8.190 nan 0.000 0.477 98 L N 4.206 125.386 121.223 -0.071 0.000 2.592 98 L HA 0.156 4.490 4.340 -0.009 0.000 0.227 98 L C 1.097 177.937 176.870 -0.050 0.000 1.127 98 L CA 0.189 55.000 54.840 -0.049 0.000 0.884 98 L CB -0.457 41.581 42.059 -0.035 0.000 1.065 98 L HN 0.810 nan 8.230 nan 0.000 0.457 99 T N -3.704 110.809 114.554 -0.068 0.000 2.942 99 T HA 0.567 4.911 4.350 -0.009 0.000 0.289 99 T C -2.667 172.009 174.700 -0.041 0.000 1.044 99 T CA -2.217 59.837 62.100 -0.077 0.000 1.023 99 T CB 1.527 70.306 68.868 -0.149 0.000 1.123 99 T HN -0.281 nan 8.240 nan 0.000 0.512 100 P HA 0.108 nan 4.420 nan 0.000 0.264 100 P C -0.477 176.849 177.300 0.044 0.000 1.183 100 P CA 0.021 63.118 63.100 -0.006 0.000 0.763 100 P CB 0.136 31.825 31.700 -0.018 0.000 0.807 101 Q N 2.315 122.153 119.800 0.063 0.000 3.006 101 Q HA 0.270 4.605 4.340 -0.009 0.000 0.260 101 Q C -0.483 175.554 176.000 0.062 0.000 1.356 101 Q CA -0.044 55.839 55.803 0.134 0.000 1.070 101 Q CB -0.228 28.555 28.738 0.076 0.000 1.507 101 Q HN 0.405 nan 8.270 nan 0.000 0.568 102 L N 0.377 121.671 121.223 0.119 0.000 2.362 102 L HA 0.810 5.145 4.340 -0.009 0.000 0.271 102 L C -0.243 176.691 176.870 0.107 0.000 1.002 102 L CA -0.962 53.905 54.840 0.044 0.000 0.818 102 L CB 1.708 43.781 42.059 0.023 0.000 1.298 102 L HN 0.296 nan 8.230 nan 0.000 0.420 103 A N 2.184 125.008 122.820 0.007 0.000 2.282 103 A HA 0.879 5.193 4.320 -0.009 0.000 0.324 103 A C -0.808 176.775 177.584 -0.001 0.000 1.119 103 A CA -0.593 51.465 52.037 0.034 0.000 0.880 103 A CB 1.449 20.401 19.000 -0.080 0.000 1.294 103 A HN 0.638 nan 8.150 nan 0.000 0.493 104 R N -0.326 120.155 120.500 -0.032 0.000 2.393 104 R HA 0.576 4.911 4.340 -0.009 0.000 0.315 104 R C -1.667 174.602 176.300 -0.051 0.000 0.952 104 R CA -0.239 55.843 56.100 -0.029 0.000 0.842 104 R CB 1.290 31.569 30.300 -0.036 0.000 1.163 104 R HN 0.433 nan 8.270 nan 0.000 0.450 105 V N 5.152 125.080 119.914 0.024 0.000 2.384 105 V HA 0.434 4.549 4.120 -0.009 0.000 0.287 105 V C -0.220 175.965 176.094 0.150 0.000 1.020 105 V CA -0.909 61.433 62.300 0.069 0.000 0.850 105 V CB 1.754 33.670 31.823 0.155 0.000 0.987 105 V HN 0.456 nan 8.190 nan 0.000 0.436 106 V N 3.982 123.892 119.914 -0.007 0.000 2.644 106 V HA 0.196 4.311 4.120 -0.009 0.000 0.295 106 V C 1.588 177.389 176.094 -0.488 0.000 1.053 106 V CA 0.368 62.579 62.300 -0.147 0.000 0.987 106 V CB 1.704 33.432 31.823 -0.158 0.000 1.006 106 V HN 1.074 nan 8.190 nan 0.000 0.472 107 S N 1.946 117.018 115.700 -1.046 0.000 2.441 107 S HA -0.240 4.225 4.470 -0.009 0.000 0.242 107 S C 1.188 175.282 174.600 -0.844 0.000 1.018 107 S CA 1.625 58.709 58.200 -1.861 0.000 0.988 107 S CB -0.565 61.585 63.200 -1.749 0.000 0.778 107 S HN 0.986 nan 8.310 nan 0.000 0.498 108 D N 0.377 120.498 120.400 -0.465 0.000 2.355 108 D HA 0.251 4.886 4.640 -0.009 0.000 0.218 108 D C 1.434 177.642 176.300 -0.153 0.000 1.004 108 D CA 0.685 54.532 54.000 -0.255 0.000 0.880 108 D CB -0.748 39.942 40.800 -0.182 0.000 0.911 108 D HN 0.653 nan 8.370 nan 0.000 0.528 109 G N -0.453 108.263 108.800 -0.139 0.000 2.179 109 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.220 109 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.220 109 G C -0.111 174.760 174.900 -0.047 0.000 0.990 109 G CA -0.277 44.804 45.100 -0.032 0.000 0.646 109 G HN 0.274 nan 8.290 nan 0.000 0.517 110 E N 0.486 120.626 120.200 -0.100 0.000 2.344 110 E HA 0.466 4.811 4.350 -0.009 0.000 0.270 110 E C 0.224 176.691 176.600 -0.222 0.000 1.021 110 E CA 0.010 56.328 56.400 -0.136 0.000 0.887 110 E CB 1.637 31.265 29.700 -0.120 0.000 0.997 110 E HN 0.309 nan 8.360 nan 0.000 0.429 111 V N 4.713 124.364 119.914 -0.440 0.000 2.495 111 V HA 0.375 4.490 4.120 -0.009 0.000 0.298 111 V C -0.380 175.264 176.094 -0.749 0.000 1.031 111 V CA -0.992 60.891 62.300 -0.694 0.000 0.871 111 V CB 1.673 32.749 31.823 -1.245 0.000 0.988 111 V HN 0.431 nan 8.190 nan 0.000 0.432 112 L N 5.224 126.176 121.223 -0.451 0.000 2.356 112 L HA 0.723 5.058 4.340 -0.009 0.000 0.277 112 L C -1.603 175.207 176.870 -0.101 0.000 0.996 112 L CA -0.367 54.319 54.840 -0.256 0.000 0.822 112 L CB 1.613 43.593 42.059 -0.132 0.000 1.256 112 L HN 0.660 nan 8.230 nan 0.000 0.413 113 Y N 6.194 126.394 120.300 -0.166 0.000 2.354 113 Y HA 0.630 5.175 4.550 -0.008 0.000 0.330 113 Y C -1.274 174.626 175.900 -0.000 0.000 1.011 113 Y CA -1.304 56.770 58.100 -0.043 0.000 1.099 113 Y CB 1.841 40.362 38.460 0.102 0.000 1.179 113 Y HN 0.721 nan 8.280 nan 0.000 0.442 114 M N 10.621 129.991 119.600 -0.384 0.000 1.949 114 M HA 0.394 4.869 4.480 -0.009 0.000 0.234 114 M C -3.147 172.824 176.300 -0.548 0.000 0.855 114 M CA -1.573 53.482 55.300 -0.409 0.000 0.800 114 M CB 1.089 33.544 32.600 -0.243 0.000 1.697 114 M HN 0.393 nan 8.290 nan 0.000 0.357 115 P HA 0.195 nan 4.420 nan 0.000 0.281 115 P C -0.763 176.350 177.300 -0.312 0.000 1.249 115 P CA -0.218 62.579 63.100 -0.506 0.000 0.810 115 P CB 1.540 32.928 31.700 -0.520 0.000 1.008 116 S N 2.160 117.714 115.700 -0.243 0.000 2.465 116 S HA 0.416 4.881 4.470 -0.009 0.000 0.279 116 S C -0.133 174.360 174.600 -0.178 0.000 1.201 116 S CA -0.605 57.562 58.200 -0.056 0.000 1.053 116 S CB -0.801 62.416 63.200 0.028 0.000 0.953 116 S HN 0.256 nan 8.310 nan 0.000 0.488 117 I N 4.800 125.138 120.570 -0.387 0.000 2.465 117 I HA 0.467 4.632 4.170 -0.009 0.000 0.291 117 I C 0.056 175.847 176.117 -0.543 0.000 1.014 117 I CA -0.748 60.236 61.300 -0.526 0.000 1.093 117 I CB 2.004 39.570 38.000 -0.723 0.000 1.267 117 I HN 0.544 nan 8.210 nan 0.000 0.431 118 R N 6.039 126.385 120.500 -0.256 0.000 2.393 118 R HA 0.613 4.948 4.340 -0.009 0.000 0.310 118 R C -1.105 175.138 176.300 -0.095 0.000 0.968 118 R CA -0.307 55.721 56.100 -0.120 0.000 0.867 118 R CB 1.611 31.873 30.300 -0.064 0.000 1.124 118 R HN 0.748 nan 8.270 nan 0.000 0.450 119 Q N 3.021 122.811 119.800 -0.016 0.000 2.527 119 Q HA 0.323 4.658 4.340 -0.009 0.000 0.280 119 Q C -1.567 174.232 176.000 -0.334 0.000 0.977 119 Q CA -0.883 54.803 55.803 -0.194 0.000 0.837 119 Q CB 1.815 30.412 28.738 -0.235 0.000 1.454 119 Q HN 0.617 nan 8.270 nan 0.000 0.387 120 R N 1.861 122.088 120.500 -0.454 0.000 2.294 120 R HA 0.526 4.861 4.340 -0.009 0.000 0.319 120 R C -1.123 174.864 176.300 -0.522 0.000 0.984 120 R CA -0.147 55.759 56.100 -0.324 0.000 0.861 120 R CB 0.876 31.090 30.300 -0.143 0.000 1.104 120 R HN 0.323 nan 8.270 nan 0.000 0.451 121 F N -0.225 119.754 119.950 0.049 0.000 2.556 121 F HA 0.385 4.906 4.527 -0.010 0.000 0.327 121 F C 0.672 176.497 175.800 0.041 0.000 1.059 121 F CA -0.943 57.086 58.000 0.048 0.000 0.953 121 F CB 2.026 41.054 39.000 0.047 0.000 1.227 121 F HN 0.268 nan 8.300 nan 0.000 0.478 122 S N 1.746 117.589 115.700 0.239 0.000 2.438 122 S HA 0.753 5.217 4.470 -0.009 0.000 0.316 122 S C -0.749 173.944 174.600 0.155 0.000 1.084 122 S CA -0.387 57.905 58.200 0.154 0.000 1.107 122 S CB -0.339 62.929 63.200 0.113 0.000 0.981 122 S HN 0.847 nan 8.310 nan 0.000 0.466 123 c N 2.355 121.032 118.600 0.127 0.000 3.314 123 c HA 0.594 5.159 4.570 -0.009 0.000 0.344 123 c C -0.681 173.459 174.090 0.084 0.000 1.461 123 c CA -1.063 55.326 56.329 0.099 0.000 1.249 123 c CB 0.705 43.266 42.510 0.085 0.000 1.632 123 c HN 0.681 nan 8.230 nan 0.000 0.452 124 D N 0.537 120.976 120.400 0.066 0.000 2.358 124 D HA 0.347 4.981 4.640 -0.009 0.000 0.258 124 D C 0.616 176.950 176.300 0.056 0.000 1.223 124 D CA 0.366 54.395 54.000 0.049 0.000 0.886 124 D CB 1.323 42.141 40.800 0.028 0.000 1.120 124 D HN 0.507 nan 8.370 nan 0.000 0.482 125 V N 2.526 122.469 119.914 0.048 0.000 3.556 125 V HA -0.023 4.092 4.120 -0.009 0.000 0.287 125 V C 0.960 177.038 176.094 -0.027 0.000 1.422 125 V CA -0.110 62.212 62.300 0.037 0.000 1.038 125 V CB -0.085 31.794 31.823 0.093 0.000 0.850 125 V HN 0.633 nan 8.190 nan 0.000 0.437 126 S N 1.767 117.457 115.700 -0.016 0.000 2.544 126 S HA 0.381 4.846 4.470 -0.009 0.000 0.290 126 S C 1.311 175.874 174.600 -0.062 0.000 1.276 126 S CA 0.733 58.918 58.200 -0.025 0.000 1.075 126 S CB 0.483 63.676 63.200 -0.013 0.000 0.849 126 S HN 1.487 nan 8.310 nan 0.000 0.494 127 G N 1.447 110.210 108.800 -0.061 0.000 2.175 127 G HA2 -0.292 3.663 3.960 -0.009 0.000 0.244 127 G HA3 -0.292 3.663 3.960 -0.009 0.000 0.244 127 G C 0.570 175.393 174.900 -0.127 0.000 0.982 127 G CA 0.108 45.159 45.100 -0.082 0.000 0.641 127 G HN 1.442 nan 8.290 nan 0.000 0.527 128 V N 0.469 120.295 119.914 -0.147 0.000 2.568 128 V HA -0.022 4.093 4.120 -0.009 0.000 0.253 128 V C 1.582 177.621 176.094 -0.091 0.000 1.072 128 V CA 2.727 64.903 62.300 -0.205 0.000 1.084 128 V CB -0.025 31.730 31.823 -0.112 0.000 0.676 128 V HN 0.413 nan 8.190 nan 0.000 0.469 129 D N 0.480 120.850 120.400 -0.049 0.000 2.706 129 D HA 0.159 4.793 4.640 -0.009 0.000 0.236 129 D C 0.528 176.798 176.300 -0.050 0.000 1.231 129 D CA 0.654 54.630 54.000 -0.042 0.000 0.828 129 D CB -0.014 40.775 40.800 -0.020 0.000 1.015 129 D HN 0.739 nan 8.370 nan 0.000 0.484 130 T N -4.360 110.154 114.554 -0.065 0.000 2.831 130 T HA 0.300 4.645 4.350 -0.009 0.000 0.287 130 T C 1.120 175.783 174.700 -0.061 0.000 1.070 130 T CA -0.601 61.465 62.100 -0.057 0.000 1.010 130 T CB 2.102 70.937 68.868 -0.055 0.000 1.264 130 T HN -0.167 nan 8.240 nan 0.000 0.532 131 E N 0.016 120.186 120.200 -0.050 0.000 2.107 131 E HA -0.100 4.245 4.350 -0.009 0.000 0.191 131 E C 2.169 178.736 176.600 -0.056 0.000 0.982 131 E CA 1.375 57.747 56.400 -0.047 0.000 0.809 131 E CB -0.046 29.632 29.700 -0.037 0.000 0.756 131 E HN 0.726 nan 8.360 nan 0.000 0.459 132 S N -0.500 115.164 115.700 -0.060 0.000 2.406 132 S HA 0.082 4.546 4.470 -0.009 0.000 0.228 132 S C 1.245 175.786 174.600 -0.098 0.000 1.020 132 S CA 0.669 58.829 58.200 -0.067 0.000 0.965 132 S CB -0.132 63.033 63.200 -0.058 0.000 0.798 132 S HN 0.441 nan 8.310 nan 0.000 0.488 133 G N 1.158 109.884 108.800 -0.124 0.000 2.584 133 G HA2 0.267 4.222 3.960 -0.009 0.000 0.229 133 G HA3 0.267 4.222 3.960 -0.009 0.000 0.229 133 G C -0.193 174.557 174.900 -0.250 0.000 1.320 133 G CA -0.259 44.714 45.100 -0.211 0.000 0.891 133 G HN 1.551 nan 8.290 nan 0.000 0.573 134 A N -1.619 120.946 122.820 -0.425 0.000 2.384 134 A HA 0.901 5.216 4.320 -0.009 0.000 0.312 134 A C -0.074 177.384 177.584 -0.210 0.000 1.113 134 A CA 0.567 52.404 52.037 -0.334 0.000 0.779 134 A CB 1.913 20.662 19.000 -0.420 0.000 1.307 134 A HN 1.561 nan 8.150 nan 0.000 0.436 135 T N 1.266 115.780 114.554 -0.066 0.000 2.912 135 T HA 0.326 4.671 4.350 -0.009 0.000 0.326 135 T C -0.732 173.992 174.700 0.041 0.000 1.080 135 T CA -0.135 61.965 62.100 0.001 0.000 1.000 135 T CB 0.168 69.025 68.868 -0.018 0.000 1.008 135 T HN 0.805 nan 8.240 nan 0.000 0.473 136 c N 6.150 124.807 118.600 0.094 0.000 2.303 136 c HA 0.522 5.087 4.570 -0.009 0.000 0.341 136 c C 0.367 174.432 174.090 -0.041 0.000 1.244 136 c CA -0.827 55.530 56.329 0.046 0.000 1.765 136 c CB -1.066 41.478 42.510 0.056 0.000 2.379 136 c HN 0.804 nan 8.230 nan 0.000 0.530 137 R N 5.791 126.276 120.500 -0.026 0.000 2.255 137 R HA 0.596 4.930 4.340 -0.009 0.000 0.326 137 R C -0.865 175.394 176.300 -0.069 0.000 0.986 137 R CA -0.247 55.829 56.100 -0.040 0.000 0.847 137 R CB 1.158 31.457 30.300 -0.003 0.000 1.111 137 R HN 0.701 nan 8.270 nan 0.000 0.452 138 I N 3.393 123.880 120.570 -0.139 0.000 2.362 138 I HA 0.237 4.401 4.170 -0.009 0.000 0.289 138 I C -0.162 175.873 176.117 -0.137 0.000 0.994 138 I CA -0.614 60.553 61.300 -0.220 0.000 1.158 138 I CB 1.535 39.220 38.000 -0.525 0.000 1.315 138 I HN 0.329 nan 8.210 nan 0.000 0.451 139 K N 7.526 127.891 120.400 -0.059 0.000 2.240 139 K HA 0.655 4.969 4.320 -0.009 0.000 0.271 139 K C -0.916 175.499 176.600 -0.308 0.000 1.018 139 K CA -0.341 55.894 56.287 -0.087 0.000 0.874 139 K CB 1.740 34.307 32.500 0.112 0.000 1.098 139 K HN 0.479 nan 8.250 nan 0.000 0.458 140 I N 1.798 122.171 120.570 -0.329 0.000 2.509 140 I HA 0.585 4.749 4.170 -0.009 0.000 0.293 140 I C 0.245 176.164 176.117 -0.329 0.000 1.020 140 I CA -0.614 60.474 61.300 -0.354 0.000 1.088 140 I CB 2.200 40.109 38.000 -0.151 0.000 1.267 140 I HN 0.794 nan 8.210 nan 0.000 0.430 141 G N 2.684 111.291 108.800 -0.321 0.000 2.488 141 G HA2 0.307 4.262 3.960 -0.009 0.000 0.301 141 G HA3 0.307 4.262 3.960 -0.009 0.000 0.301 141 G C -1.458 173.566 174.900 0.207 0.000 1.339 141 G CA -0.484 44.616 45.100 0.001 0.000 0.803 141 G HN 0.486 nan 8.290 nan 0.000 0.482 142 S N -0.954 114.938 115.700 0.320 0.000 2.579 142 S HA 0.216 4.681 4.470 -0.009 0.000 0.275 142 S C 0.726 175.599 174.600 0.455 0.000 1.345 142 S CA 0.062 58.484 58.200 0.369 0.000 1.031 142 S CB 0.451 63.891 63.200 0.399 0.000 0.892 142 S HN 0.595 nan 8.310 nan 0.000 0.529 143 W N 2.676 124.065 121.300 0.149 0.000 2.640 143 W HA 0.005 4.660 4.660 -0.009 0.000 0.271 143 W C 1.567 177.996 176.519 -0.151 0.000 1.218 143 W CA 1.041 58.393 57.345 0.012 0.000 1.382 143 W CB -0.273 29.196 29.460 0.015 0.000 1.067 143 W HN 0.888 nan 8.180 nan 0.000 0.590 144 T N -3.186 111.351 114.554 -0.028 0.000 3.010 144 T HA 0.201 4.546 4.350 -0.009 0.000 0.257 144 T C 0.132 174.749 174.700 -0.138 0.000 1.020 144 T CA 0.094 62.077 62.100 -0.194 0.000 0.938 144 T CB -0.315 68.417 68.868 -0.225 0.000 1.049 144 T HN -0.092 nan 8.240 nan 0.000 0.522 145 H N 2.803 122.035 119.070 0.270 0.000 2.504 145 H HA 0.408 4.959 4.556 -0.009 0.000 0.322 145 H C -0.061 175.383 175.328 0.193 0.000 1.055 145 H CA -0.660 55.471 56.048 0.138 0.000 1.231 145 H CB 0.954 30.770 29.762 0.091 0.000 1.417 145 H HN 0.600 nan 8.280 nan 0.000 0.472 146 H N -0.583 118.545 119.070 0.097 0.000 2.505 146 H HA 0.123 4.674 4.556 -0.009 0.000 0.358 146 H C 1.304 176.577 175.328 -0.090 0.000 1.304 146 H CA -0.310 55.524 56.048 -0.357 0.000 1.393 146 H CB 0.487 29.862 29.762 -0.645 0.000 1.591 146 H HN 0.467 nan 8.280 nan 0.000 0.595 147 S N 0.131 115.887 115.700 0.093 0.000 2.421 147 S HA -0.335 4.129 4.470 -0.009 0.000 0.239 147 S C 1.716 176.396 174.600 0.134 0.000 1.054 147 S CA 1.693 59.953 58.200 0.100 0.000 1.035 147 S CB -0.515 62.707 63.200 0.037 0.000 0.840 147 S HN 0.719 nan 8.310 nan 0.000 0.475 148 R N 0.663 121.335 120.500 0.287 0.000 2.240 148 R HA 0.183 4.518 4.340 -0.009 0.000 0.203 148 R C 2.135 178.477 176.300 0.070 0.000 1.011 148 R CA 1.046 57.256 56.100 0.183 0.000 1.007 148 R CB -0.056 30.401 30.300 0.261 0.000 0.911 148 R HN 0.619 nan 8.270 nan 0.000 0.468 149 E N -0.420 119.758 120.200 -0.036 0.000 2.244 149 E HA 0.212 4.556 4.350 -0.009 0.000 0.196 149 E C 0.116 176.678 176.600 -0.063 0.000 0.939 149 E CA 0.436 56.778 56.400 -0.097 0.000 0.884 149 E CB 0.770 30.378 29.700 -0.153 0.000 0.850 149 E HN 0.061 nan 8.360 nan 0.000 0.481 150 I N 0.493 121.074 120.570 0.019 0.000 2.722 150 I HA 0.177 4.341 4.170 -0.009 0.000 0.295 150 I C -1.035 175.140 176.117 0.098 0.000 1.161 150 I CA -0.815 60.524 61.300 0.065 0.000 1.032 150 I CB 2.353 40.437 38.000 0.139 0.000 1.244 150 I HN -0.094 nan 8.210 nan 0.000 0.421 151 S N 4.924 120.681 115.700 0.094 0.000 2.521 151 S HA 0.805 5.269 4.470 -0.009 0.000 0.295 151 S C -0.831 173.834 174.600 0.109 0.000 1.098 151 S CA -0.647 57.610 58.200 0.096 0.000 0.999 151 S CB 1.881 65.126 63.200 0.074 0.000 1.034 151 S HN 0.482 nan 8.310 nan 0.000 0.483 152 V N -0.342 119.637 119.914 0.108 0.000 2.407 152 V HA 0.733 4.847 4.120 -0.009 0.000 0.291 152 V C -1.427 174.716 176.094 0.082 0.000 1.018 152 V CA -0.631 61.731 62.300 0.103 0.000 0.842 152 V CB 0.835 32.720 31.823 0.103 0.000 0.996 152 V HN 0.851 nan 8.190 nan 0.000 0.426 153 D N 6.534 126.981 120.400 0.078 0.000 2.502 153 D HA 0.519 5.154 4.640 -0.009 0.000 0.249 153 D C -2.793 173.542 176.300 0.058 0.000 1.092 153 D CA -1.152 52.886 54.000 0.062 0.000 0.839 153 D CB 2.736 43.572 40.800 0.059 0.000 1.264 153 D HN 0.528 nan 8.370 nan 0.000 0.511 154 P HA 0.037 nan 4.420 nan 0.000 0.271 154 P C -0.407 176.917 177.300 0.040 0.000 1.233 154 P CA -0.349 62.773 63.100 0.037 0.000 0.764 154 P CB 0.363 32.078 31.700 0.024 0.000 0.825 155 T N 2.859 117.440 114.554 0.045 0.000 2.642 155 T HA -0.009 4.336 4.350 -0.009 0.000 0.258 155 T C 1.535 176.257 174.700 0.037 0.000 1.022 155 T CA 0.633 62.760 62.100 0.044 0.000 1.266 155 T CB -0.953 67.944 68.868 0.049 0.000 0.987 155 T HN 0.504 nan 8.240 nan 0.000 0.518 156 T N 0.300 114.873 114.554 0.033 0.000 3.427 156 T HA -0.054 4.291 4.350 -0.009 0.000 0.256 156 T C 0.705 175.421 174.700 0.027 0.000 1.172 156 T CA -0.242 61.875 62.100 0.028 0.000 1.018 156 T CB -0.762 68.120 68.868 0.024 0.000 0.981 156 T HN 0.818 nan 8.240 nan 0.000 0.555 157 E N 1.640 121.859 120.200 0.032 0.000 2.311 157 E HA -0.037 4.308 4.350 -0.009 0.000 0.247 157 E C -0.127 176.492 176.600 0.032 0.000 1.215 157 E CA -0.384 56.036 56.400 0.033 0.000 0.957 157 E CB -0.546 29.179 29.700 0.041 0.000 1.020 157 E HN 0.507 nan 8.360 nan 0.000 0.461 158 N N 3.318 122.032 118.700 0.024 0.000 2.386 158 N HA -0.082 4.652 4.740 -0.009 0.000 0.273 158 N C -0.929 174.593 175.510 0.020 0.000 1.331 158 N CA 0.201 53.263 53.050 0.019 0.000 0.891 158 N CB 0.458 38.953 38.487 0.013 0.000 1.139 158 N HN 0.474 nan 8.380 nan 0.000 0.487 159 S N 2.258 117.970 115.700 0.021 0.000 2.840 159 S HA 0.218 4.683 4.470 -0.009 0.000 0.307 159 S C -1.508 173.095 174.600 0.004 0.000 1.180 159 S CA -0.801 57.410 58.200 0.018 0.000 0.846 159 S CB 1.276 64.501 63.200 0.041 0.000 1.233 159 S HN 0.642 nan 8.310 nan 0.000 0.548 160 D N 0.215 120.605 120.400 -0.017 0.000 2.283 160 D HA 0.349 4.984 4.640 -0.009 0.000 0.248 160 D C 0.529 176.821 176.300 -0.014 0.000 1.072 160 D CA -0.069 53.912 54.000 -0.033 0.000 0.929 160 D CB 0.897 41.652 40.800 -0.074 0.000 1.182 160 D HN 0.420 nan 8.370 nan 0.000 0.433 161 D N 0.502 120.896 120.400 -0.011 0.000 2.165 161 D HA -0.112 4.522 4.640 -0.009 0.000 0.213 161 D C 1.185 177.497 176.300 0.020 0.000 0.983 161 D CA 0.964 54.972 54.000 0.014 0.000 0.881 161 D CB -0.347 40.444 40.800 -0.015 0.000 1.028 161 D HN 0.467 nan 8.370 nan 0.000 0.457 162 S N 0.670 116.355 115.700 -0.024 0.000 2.840 162 S HA 0.019 4.484 4.470 -0.009 0.000 0.235 162 S C 1.298 175.914 174.600 0.026 0.000 0.968 162 S CA -0.083 58.129 58.200 0.020 0.000 1.026 162 S CB 0.225 63.403 63.200 -0.038 0.000 0.788 162 S HN 0.202 nan 8.310 nan 0.000 0.487 163 E N 0.850 121.006 120.200 -0.072 0.000 2.085 163 E HA -0.209 4.135 4.350 -0.009 0.000 0.194 163 E C 0.359 176.748 176.600 -0.352 0.000 0.994 163 E CA 1.352 57.587 56.400 -0.276 0.000 0.801 163 E CB -0.058 29.363 29.700 -0.465 0.000 0.743 163 E HN 0.804 nan 8.360 nan 0.000 0.453 164 Y N -1.533 118.756 120.300 -0.018 0.000 2.500 164 Y HA 0.206 4.751 4.550 -0.009 0.000 0.246 164 Y C -0.005 175.819 175.900 -0.128 0.000 1.146 164 Y CA -0.795 57.226 58.100 -0.131 0.000 1.230 164 Y CB 0.168 38.420 38.460 -0.346 0.000 1.214 164 Y HN -0.011 nan 8.280 nan 0.000 0.526 165 F N 1.043 120.974 119.950 -0.032 0.000 2.545 165 F HA 0.203 4.721 4.527 -0.014 0.000 0.348 165 F C 0.978 176.749 175.800 -0.048 0.000 1.163 165 F CA -0.234 57.746 58.000 -0.035 0.000 1.331 165 F CB 0.702 39.698 39.000 -0.007 0.000 1.138 165 F HN -0.187 nan 8.300 nan 0.000 0.602 166 S N 3.771 118.980 115.700 -0.817 0.000 2.505 166 S HA 0.092 4.557 4.470 -0.009 0.000 0.276 166 S C 0.874 175.226 174.600 -0.414 0.000 1.274 166 S CA -0.328 57.550 58.200 -0.536 0.000 1.053 166 S CB 0.619 63.539 63.200 -0.467 0.000 0.919 166 S HN 0.764 nan 8.310 nan 0.000 0.490 167 Q N 3.986 123.578 119.800 -0.346 0.000 2.230 167 Q HA -0.104 4.231 4.340 -0.009 0.000 0.202 167 Q C 0.460 176.304 176.000 -0.260 0.000 0.963 167 Q CA 1.455 57.075 55.803 -0.305 0.000 0.866 167 Q CB -0.377 28.091 28.738 -0.450 0.000 0.931 167 Q HN 0.874 nan 8.270 nan 0.000 0.452 168 Y N 1.429 121.708 120.300 -0.035 0.000 2.546 168 Y HA 0.184 4.727 4.550 -0.012 0.000 0.287 168 Y C 1.396 177.291 175.900 -0.007 0.000 1.158 168 Y CA -0.194 57.895 58.100 -0.017 0.000 1.307 168 Y CB -0.157 38.289 38.460 -0.024 0.000 1.036 168 Y HN 0.075 nan 8.280 nan 0.000 0.532 169 S N 0.565 116.307 115.700 0.069 0.000 2.580 169 S HA 0.012 4.477 4.470 -0.009 0.000 0.261 169 S C 1.529 176.243 174.600 0.189 0.000 1.366 169 S CA -0.277 57.990 58.200 0.111 0.000 0.996 169 S CB 0.772 63.978 63.200 0.010 0.000 0.902 169 S HN 0.460 nan 8.310 nan 0.000 0.566 170 R N -0.132 120.523 120.500 0.258 0.000 2.312 170 R HA 0.229 4.564 4.340 -0.009 0.000 0.205 170 R C -0.580 175.589 176.300 -0.217 0.000 0.904 170 R CA 0.200 56.302 56.100 0.004 0.000 1.052 170 R CB 0.141 30.375 30.300 -0.109 0.000 1.014 170 R HN 0.515 nan 8.270 nan 0.000 0.503 171 F N 0.223 120.312 119.950 0.232 0.000 2.613 171 F HA 0.333 4.862 4.527 0.003 0.000 0.342 171 F C 0.084 176.072 175.800 0.314 0.000 1.066 171 F CA -1.198 56.967 58.000 0.274 0.000 1.002 171 F CB 1.116 40.348 39.000 0.385 0.000 1.319 171 F HN -0.115 nan 8.300 nan 0.000 0.495 172 E N 0.379 120.790 120.200 0.352 0.000 2.383 172 E HA 0.500 4.844 4.350 -0.009 0.000 0.275 172 E C -1.696 174.830 176.600 -0.125 0.000 0.918 172 E CA -0.876 55.584 56.400 0.100 0.000 0.764 172 E CB 2.286 32.037 29.700 0.086 0.000 1.252 172 E HN 0.269 nan 8.360 nan 0.000 0.449 173 I N 3.010 123.330 120.570 -0.417 0.000 2.441 173 I HA 0.080 4.244 4.170 -0.009 0.000 0.287 173 I C 1.067 177.089 176.117 -0.159 0.000 1.049 173 I CA -0.230 60.853 61.300 -0.361 0.000 1.381 173 I CB 0.785 38.491 38.000 -0.491 0.000 1.409 173 I HN 0.770 nan 8.210 nan 0.000 0.523 174 L N 3.427 124.590 121.223 -0.100 0.000 2.362 174 L HA 0.210 4.545 4.340 -0.009 0.000 0.204 174 L C 0.127 176.957 176.870 -0.067 0.000 1.060 174 L CA 0.568 55.367 54.840 -0.069 0.000 0.827 174 L CB 0.193 42.218 42.059 -0.055 0.000 1.027 174 L HN 0.640 nan 8.230 nan 0.000 0.474 175 D N -2.020 118.336 120.400 -0.073 0.000 2.728 175 D HA 0.405 5.040 4.640 -0.009 0.000 0.249 175 D C -1.618 174.649 176.300 -0.056 0.000 1.225 175 D CA -0.211 53.756 54.000 -0.056 0.000 0.748 175 D CB 2.099 42.876 40.800 -0.038 0.000 1.326 175 D HN -0.273 nan 8.370 nan 0.000 0.426 176 V N 1.284 121.182 119.914 -0.026 0.000 2.733 176 V HA 0.702 4.816 4.120 -0.009 0.000 0.306 176 V C -0.636 175.469 176.094 0.018 0.000 1.084 176 V CA -0.609 61.693 62.300 0.003 0.000 0.905 176 V CB 1.946 33.809 31.823 0.068 0.000 1.010 176 V HN 0.766 nan 8.190 nan 0.000 0.424 177 T N 1.195 115.759 114.554 0.016 0.000 2.864 177 T HA 0.487 4.832 4.350 -0.009 0.000 0.299 177 T C -0.723 173.985 174.700 0.014 0.000 1.011 177 T CA -0.848 61.260 62.100 0.013 0.000 0.975 177 T CB 1.470 70.341 68.868 0.005 0.000 0.962 177 T HN 0.519 nan 8.240 nan 0.000 0.448 178 Q N 3.072 122.882 119.800 0.016 0.000 2.369 178 Q HA 0.260 4.594 4.340 -0.009 0.000 0.247 178 Q C -0.401 175.606 176.000 0.011 0.000 1.083 178 Q CA -0.158 55.650 55.803 0.008 0.000 0.905 178 Q CB 1.407 30.149 28.738 0.007 0.000 1.305 178 Q HN 0.665 nan 8.270 nan 0.000 0.465 179 K N 3.050 123.456 120.400 0.010 0.000 2.265 179 K HA 0.198 4.513 4.320 -0.009 0.000 0.267 179 K C -0.402 176.211 176.600 0.021 0.000 0.994 179 K CA -0.501 55.795 56.287 0.015 0.000 0.860 179 K CB 1.197 33.706 32.500 0.015 0.000 1.099 179 K HN 0.341 nan 8.250 nan 0.000 0.448 180 K N 3.859 124.275 120.400 0.027 0.000 2.295 180 K HA 0.073 4.388 4.320 -0.009 0.000 0.270 180 K C -0.767 175.858 176.600 0.041 0.000 1.011 180 K CA 0.077 56.386 56.287 0.037 0.000 0.953 180 K CB 0.651 33.174 32.500 0.039 0.000 0.956 180 K HN 0.784 nan 8.250 nan 0.000 0.477 181 N N 0.393 119.127 118.700 0.057 0.000 3.344 181 N HA 0.183 4.918 4.740 -0.009 0.000 0.296 181 N C -1.965 173.593 175.510 0.079 0.000 1.571 181 N CA -0.616 52.470 53.050 0.060 0.000 0.844 181 N CB 2.020 40.546 38.487 0.064 0.000 1.718 181 N HN 0.519 nan 8.380 nan 0.000 0.589 182 S N 0.099 115.841 115.700 0.070 0.000 2.564 182 S HA 0.732 5.196 4.470 -0.009 0.000 0.274 182 S C -1.820 172.806 174.600 0.044 0.000 1.124 182 S CA -0.370 57.872 58.200 0.070 0.000 0.869 182 S CB 1.429 64.645 63.200 0.027 0.000 1.105 182 S HN 0.255 nan 8.310 nan 0.000 0.472 183 V N 2.584 122.515 119.914 0.028 0.000 2.808 183 V HA 0.674 4.789 4.120 -0.009 0.000 0.308 183 V C -0.461 175.441 176.094 -0.319 0.000 1.099 183 V CA -0.558 61.658 62.300 -0.140 0.000 0.920 183 V CB 2.110 33.868 31.823 -0.109 0.000 1.014 183 V HN 0.998 nan 8.190 nan 0.000 0.425 184 T N 2.697 116.924 114.554 -0.544 0.000 2.907 184 T HA 0.843 5.188 4.350 -0.009 0.000 0.290 184 T C -1.412 172.770 174.700 -0.863 0.000 1.066 184 T CA -0.506 61.278 62.100 -0.526 0.000 1.012 184 T CB 1.906 70.641 68.868 -0.220 0.000 1.184 184 T HN 0.497 nan 8.240 nan 0.000 0.522 185 Y N -1.054 119.254 120.300 0.014 0.000 2.805 185 Y HA 0.459 5.004 4.550 -0.009 0.000 0.323 185 Y C 1.239 177.130 175.900 -0.015 0.000 1.279 185 Y CA -1.170 56.919 58.100 -0.017 0.000 1.103 185 Y CB 1.189 39.618 38.460 -0.053 0.000 1.324 185 Y HN 0.530 nan 8.280 nan 0.000 0.498 186 S N -0.397 115.402 115.700 0.164 0.000 2.605 186 S HA -0.019 4.446 4.470 -0.009 0.000 0.217 186 S C 1.282 175.919 174.600 0.062 0.000 0.958 186 S CA 0.535 58.782 58.200 0.078 0.000 0.919 186 S CB -0.682 62.549 63.200 0.053 0.000 0.780 186 S HN 0.779 nan 8.310 nan 0.000 0.507 187 C N -0.175 119.176 119.300 0.085 0.000 2.541 187 C HA 0.356 4.810 4.460 -0.009 0.000 0.284 187 C C 0.880 175.901 174.990 0.051 0.000 1.341 187 C CA -0.712 58.329 59.018 0.038 0.000 1.732 187 C CB -1.096 26.637 27.740 -0.012 0.000 2.126 187 C HN 0.474 nan 8.230 nan 0.000 0.505 188 C N 1.499 120.859 119.300 0.100 0.000 2.482 188 C HA 0.508 4.962 4.460 -0.009 0.000 0.317 188 C C -1.103 173.922 174.990 0.059 0.000 1.197 188 C CA -0.876 58.194 59.018 0.086 0.000 1.432 188 C CB 1.299 29.128 27.740 0.149 0.000 2.062 188 C HN 0.414 nan 8.230 nan 0.000 0.471 189 P HA -0.106 nan 4.420 nan 0.000 0.222 189 P C 0.336 177.573 177.300 -0.104 0.000 1.147 189 P CA 1.425 64.496 63.100 -0.049 0.000 0.790 189 P CB 0.178 31.843 31.700 -0.059 0.000 0.780 190 E N 0.987 121.089 120.200 -0.164 0.000 2.390 190 E HA 0.400 4.744 4.350 -0.009 0.000 0.261 190 E C -0.159 176.262 176.600 -0.299 0.000 1.076 190 E CA -0.575 55.636 56.400 -0.314 0.000 0.905 190 E CB 0.821 30.165 29.700 -0.593 0.000 0.984 190 E HN -0.001 nan 8.360 nan 0.000 0.427 191 A N 2.153 124.784 122.820 -0.315 0.000 2.306 191 A HA 0.531 4.846 4.320 -0.009 0.000 0.330 191 A C -1.373 176.002 177.584 -0.348 0.000 1.146 191 A CA -0.732 51.161 52.037 -0.239 0.000 0.827 191 A CB 0.477 19.404 19.000 -0.123 0.000 1.178 191 A HN 0.561 nan 8.150 nan 0.000 0.490 192 Y N 1.054 121.398 120.300 0.073 0.000 2.345 192 Y HA 0.319 4.864 4.550 -0.009 0.000 0.331 192 Y C 0.439 176.446 175.900 0.178 0.000 0.959 192 Y CA -0.394 57.803 58.100 0.163 0.000 1.204 192 Y CB 1.155 39.739 38.460 0.207 0.000 1.135 192 Y HN 0.710 nan 8.280 nan 0.000 0.477 193 E N 2.811 123.162 120.200 0.252 0.000 2.398 193 E HA 0.204 4.549 4.350 -0.009 0.000 0.263 193 E C -0.821 175.927 176.600 0.246 0.000 1.046 193 E CA 0.140 56.661 56.400 0.201 0.000 0.908 193 E CB 0.632 30.415 29.700 0.139 0.000 0.963 193 E HN 0.713 nan 8.360 nan 0.000 0.431 194 D N -1.037 119.476 120.400 0.188 0.000 2.626 194 D HA 0.432 5.066 4.640 -0.009 0.000 0.278 194 D C -1.458 174.879 176.300 0.061 0.000 1.211 194 D CA -0.765 53.309 54.000 0.122 0.000 0.903 194 D CB 0.906 41.806 40.800 0.166 0.000 1.408 194 D HN 0.150 nan 8.370 nan 0.000 0.454 195 V N -0.029 119.885 119.914 -0.001 0.000 2.487 195 V HA 0.399 4.513 4.120 -0.009 0.000 0.298 195 V C -0.543 175.532 176.094 -0.031 0.000 1.028 195 V CA -0.751 61.545 62.300 -0.006 0.000 0.860 195 V CB 1.414 33.227 31.823 -0.016 0.000 0.991 195 V HN 0.525 nan 8.190 nan 0.000 0.427 196 E N 3.057 123.252 120.200 -0.008 0.000 2.081 196 E HA 0.390 4.734 4.350 -0.009 0.000 0.281 196 E C -0.991 175.592 176.600 -0.027 0.000 0.986 196 E CA -0.381 56.010 56.400 -0.014 0.000 0.796 196 E CB 1.835 31.543 29.700 0.013 0.000 1.085 196 E HN 0.499 nan 8.360 nan 0.000 0.398 197 V N 3.540 123.419 119.914 -0.057 0.000 2.304 197 V HA 0.080 4.195 4.120 -0.009 0.000 0.262 197 V C 0.174 176.260 176.094 -0.013 0.000 1.061 197 V CA -0.387 61.895 62.300 -0.030 0.000 0.872 197 V CB 0.942 32.724 31.823 -0.069 0.000 1.077 197 V HN 0.561 nan 8.190 nan 0.000 0.480 198 S N 5.351 121.048 115.700 -0.006 0.000 2.430 198 S HA 0.382 4.847 4.470 -0.009 0.000 0.282 198 S C -0.266 174.304 174.600 -0.049 0.000 1.186 198 S CA -0.221 57.965 58.200 -0.023 0.000 1.060 198 S CB 0.303 63.495 63.200 -0.013 0.000 0.966 198 S HN 0.531 nan 8.310 nan 0.000 0.501 199 L N 6.001 127.157 121.223 -0.112 0.000 2.262 199 L HA 0.404 4.738 4.340 -0.009 0.000 0.288 199 L C -0.031 176.821 176.870 -0.029 0.000 1.035 199 L CA 0.013 54.712 54.840 -0.236 0.000 0.820 199 L CB 0.691 42.384 42.059 -0.610 0.000 1.204 199 L HN 0.576 nan 8.230 nan 0.000 0.424 200 N N 5.484 124.168 118.700 -0.028 0.000 2.501 200 N HA 0.450 5.184 4.740 -0.009 0.000 0.245 200 N C -1.420 174.129 175.510 0.065 0.000 0.974 200 N CA -0.378 52.681 53.050 0.016 0.000 0.941 200 N CB 0.710 39.174 38.487 -0.038 0.000 1.122 200 N HN 0.455 nan 8.380 nan 0.000 0.507 201 F N 1.543 121.400 119.950 -0.155 0.000 2.664 201 F HA 0.687 5.208 4.527 -0.010 0.000 0.317 201 F C -1.056 174.742 175.800 -0.003 0.000 1.108 201 F CA -1.272 56.657 58.000 -0.119 0.000 0.957 201 F CB 0.962 39.857 39.000 -0.174 0.000 1.365 201 F HN 0.402 nan 8.300 nan 0.000 0.475 202 R N 0.658 121.136 120.500 -0.035 0.000 2.716 202 R HA 0.468 4.803 4.340 -0.009 0.000 0.271 202 R C -1.780 174.594 176.300 0.123 0.000 1.028 202 R CA -1.190 54.869 56.100 -0.069 0.000 0.883 202 R CB 1.779 32.021 30.300 -0.096 0.000 1.250 202 R HN 0.815 nan 8.270 nan 0.000 0.465 203 K N 1.944 122.332 120.400 -0.020 0.000 2.350 203 K HA 0.111 4.426 4.320 -0.009 0.000 0.279 203 K C -0.691 175.805 176.600 -0.172 0.000 1.027 203 K CA -0.174 55.929 56.287 -0.307 0.000 0.969 203 K CB 0.687 32.971 32.500 -0.360 0.000 0.954 203 K HN 0.491 nan 8.250 nan 0.000 0.474 204 K N 1.863 122.158 120.400 -0.175 0.000 2.350 204 K HA 0.071 4.385 4.320 -0.009 0.000 0.279 204 K C 0.357 176.906 176.600 -0.084 0.000 1.027 204 K CA -0.256 55.984 56.287 -0.078 0.000 0.969 204 K CB 0.753 33.232 32.500 -0.036 0.000 0.954 204 K HN 0.714 nan 8.250 nan 0.000 0.474 205 G N 2.770 111.538 108.800 -0.052 0.000 2.299 205 G HA2 -0.058 3.897 3.960 -0.009 0.000 0.256 205 G HA3 -0.058 3.897 3.960 -0.009 0.000 0.256 205 G C -0.281 174.596 174.900 -0.038 0.000 1.259 205 G CA -0.403 44.670 45.100 -0.045 0.000 0.943 205 G HN 0.534 nan 8.290 nan 0.000 0.479 206 R N 2.211 122.686 120.500 -0.042 0.000 2.435 206 R HA 0.326 4.660 4.340 -0.009 0.000 0.325 206 R C 0.252 176.540 176.300 -0.019 0.000 1.149 206 R CA 0.575 56.657 56.100 -0.031 0.000 0.995 206 R CB -0.114 30.167 30.300 -0.033 0.000 1.008 206 R HN 0.775 nan 8.270 nan 0.000 0.470 207 S N 0.000 115.693 115.700 -0.012 0.000 2.498 207 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 207 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 207 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 207 S HN 0.000 nan 8.310 nan 0.000 0.517