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 1i9b_1_C DATA FIRST_RESID 1 DATA SEQUENCE FDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.808 175.800 0.013 0.000 0.967 1 F CA 0.000 58.022 58.000 0.037 0.000 1.383 1 F CB 0.000 39.028 39.000 0.047 0.000 1.145 2 D N 0.964 121.419 120.400 0.092 0.000 2.340 2 D HA 0.572 5.212 4.640 -0.000 0.000 0.243 2 D C 0.957 177.232 176.300 -0.043 0.000 0.988 2 D CA -0.754 53.266 54.000 0.033 0.000 0.959 2 D CB 1.411 42.217 40.800 0.011 0.000 1.226 2 D HN 0.386 nan 8.370 nan 0.000 0.509 3 R N 0.829 121.300 120.500 -0.049 0.000 2.165 3 R HA -0.299 4.041 4.340 -0.000 0.000 0.254 3 R C 2.087 178.322 176.300 -0.108 0.000 1.153 3 R CA 2.052 58.095 56.100 -0.095 0.000 0.971 3 R CB -0.885 29.381 30.300 -0.057 0.000 0.878 3 R HN 0.630 nan 8.270 nan 0.000 0.449 4 A N 1.492 124.262 122.820 -0.083 0.000 1.883 4 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 4 A C 1.681 179.216 177.584 -0.083 0.000 1.186 4 A CA 1.928 53.916 52.037 -0.080 0.000 0.624 4 A CB -0.437 18.508 19.000 -0.092 0.000 0.822 4 A HN 0.246 nan 8.150 nan 0.000 0.444 5 D N 0.036 120.356 120.400 -0.134 0.000 2.144 5 D HA -0.115 4.524 4.640 -0.000 0.000 0.199 5 D C 1.943 178.153 176.300 -0.150 0.000 0.984 5 D CA 1.289 55.186 54.000 -0.171 0.000 0.834 5 D CB -0.343 40.237 40.800 -0.366 0.000 0.955 5 D HN 0.562 nan 8.370 nan 0.000 0.465 6 I N 0.693 121.129 120.570 -0.224 0.000 2.163 6 I HA -0.231 3.938 4.170 -0.000 0.000 0.240 6 I C 2.553 178.497 176.117 -0.289 0.000 1.081 6 I CA 0.760 61.828 61.300 -0.387 0.000 1.353 6 I CB -0.316 37.270 38.000 -0.690 0.000 1.054 6 I HN -0.062 nan 8.210 nan 0.000 0.407 7 L N -0.321 120.783 121.223 -0.200 0.000 2.042 7 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 7 L C 2.763 179.600 176.870 -0.055 0.000 1.076 7 L CA 1.546 56.313 54.840 -0.121 0.000 0.749 7 L CB -0.839 41.173 42.059 -0.077 0.000 0.893 7 L HN 0.252 nan 8.230 nan 0.000 0.432 8 Y N 1.366 121.583 120.300 -0.139 0.000 2.165 8 Y HA -0.295 4.255 4.550 -0.000 0.000 0.286 8 Y C 2.389 178.232 175.900 -0.095 0.000 1.155 8 Y CA 1.798 59.832 58.100 -0.110 0.000 1.164 8 Y CB -0.274 38.112 38.460 -0.123 0.000 0.978 8 Y HN 0.234 nan 8.280 nan 0.000 0.513 9 N N 0.464 119.039 118.700 -0.208 0.000 2.080 9 N HA -0.161 4.579 4.740 -0.000 0.000 0.189 9 N C 2.004 177.397 175.510 -0.194 0.000 1.036 9 N CA 1.999 54.902 53.050 -0.246 0.000 0.846 9 N CB -0.644 37.788 38.487 -0.092 0.000 1.015 9 N HN 0.431 nan 8.380 nan 0.000 0.423 10 I N 0.936 121.431 120.570 -0.125 0.000 2.194 10 I HA -0.295 3.874 4.170 -0.000 0.000 0.246 10 I C 2.598 178.665 176.117 -0.083 0.000 1.093 10 I CA 1.109 62.369 61.300 -0.065 0.000 1.355 10 I CB -0.203 37.771 38.000 -0.045 0.000 1.046 10 I HN 0.164 nan 8.210 nan 0.000 0.413 11 R N 0.646 121.072 120.500 -0.123 0.000 2.073 11 R HA -0.237 4.103 4.340 -0.000 0.000 0.234 11 R C 2.308 178.517 176.300 -0.152 0.000 1.134 11 R CA 1.707 57.739 56.100 -0.113 0.000 0.952 11 R CB -0.129 30.112 30.300 -0.099 0.000 0.850 11 R HN 0.234 nan 8.270 nan 0.000 0.433 12 Q N -0.536 119.094 119.800 -0.283 0.000 2.297 12 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 12 Q C 1.583 177.484 176.000 -0.164 0.000 0.962 12 Q CA 1.955 57.587 55.803 -0.286 0.000 0.879 12 Q CB 0.371 28.782 28.738 -0.545 0.000 0.947 12 Q HN 0.592 nan 8.270 nan 0.000 0.462 13 T N -4.780 109.697 114.554 -0.128 0.000 2.969 13 T HA 0.251 4.600 4.350 -0.000 0.000 0.250 13 T C 0.993 175.680 174.700 -0.021 0.000 1.021 13 T CA 0.074 62.137 62.100 -0.062 0.000 1.003 13 T CB 0.104 68.946 68.868 -0.044 0.000 1.040 13 T HN 0.035 nan 8.240 nan 0.000 0.492 14 S N 1.307 116.998 115.700 -0.014 0.000 2.584 14 S HA 0.386 4.856 4.470 -0.000 0.000 0.270 14 S C -0.190 174.430 174.600 0.034 0.000 1.346 14 S CA -0.501 57.715 58.200 0.027 0.000 1.018 14 S CB 0.170 63.395 63.200 0.042 0.000 0.899 14 S HN 0.481 nan 8.310 nan 0.000 0.542 15 R N 3.136 123.676 120.500 0.066 0.000 2.576 15 R HA 0.232 4.572 4.340 -0.000 0.000 0.283 15 R C -2.387 173.995 176.300 0.137 0.000 1.493 15 R CA -1.514 54.630 56.100 0.074 0.000 1.170 15 R CB 1.347 31.679 30.300 0.054 0.000 1.189 15 R HN 0.421 nan 8.270 nan 0.000 0.542 16 P HA -0.145 nan 4.420 nan 0.000 0.221 16 P C 0.264 177.713 177.300 0.247 0.000 1.145 16 P CA 1.083 64.287 63.100 0.173 0.000 0.795 16 P CB 0.332 32.074 31.700 0.069 0.000 0.775 17 D N -1.481 119.038 120.400 0.198 0.000 2.340 17 D HA 0.050 4.690 4.640 -0.000 0.000 0.220 17 D C 0.040 176.492 176.300 0.252 0.000 1.039 17 D CA 0.454 54.584 54.000 0.216 0.000 0.866 17 D CB 0.333 41.205 40.800 0.119 0.000 0.913 17 D HN 0.037 nan 8.370 nan 0.000 0.523 18 V N 2.087 122.129 119.914 0.213 0.000 2.378 18 V HA 0.255 4.374 4.120 -0.000 0.000 0.288 18 V C 0.331 176.213 176.094 -0.354 0.000 1.016 18 V CA -1.052 61.253 62.300 0.008 0.000 0.840 18 V CB 2.330 34.143 31.823 -0.016 0.000 0.994 18 V HN -0.016 nan 8.190 nan 0.000 0.431 19 I N 7.488 127.661 120.570 -0.663 0.000 2.668 19 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 19 I C -1.567 174.045 176.117 -0.843 0.000 1.168 19 I CA -1.426 59.013 61.300 -1.434 0.000 1.424 19 I CB 1.547 38.947 38.000 -1.000 0.000 1.377 19 I HN 0.500 nan 8.210 nan 0.000 0.560 20 P HA 0.002 nan 4.420 nan 0.000 0.262 20 P C -0.300 176.831 177.300 -0.282 0.000 1.647 20 P CA 0.141 63.020 63.100 -0.369 0.000 0.865 20 P CB -0.498 31.086 31.700 -0.193 0.000 1.834 21 T N 0.658 115.034 114.554 -0.295 0.000 2.884 21 T HA 0.165 4.515 4.350 -0.000 0.000 0.298 21 T C -0.056 174.575 174.700 -0.116 0.000 0.998 21 T CA -0.216 61.766 62.100 -0.196 0.000 1.124 21 T CB 0.189 68.942 68.868 -0.193 0.000 0.931 21 T HN 0.118 nan 8.240 nan 0.000 0.531 22 Q N 4.298 124.050 119.800 -0.079 0.000 2.425 22 Q HA 0.578 4.918 4.340 -0.000 0.000 0.254 22 Q C 0.106 176.083 176.000 -0.038 0.000 1.032 22 Q CA -0.743 55.030 55.803 -0.050 0.000 0.798 22 Q CB 1.251 29.968 28.738 -0.036 0.000 1.210 22 Q HN 0.771 nan 8.270 nan 0.000 0.491 23 R N 0.450 120.930 120.500 -0.034 0.000 3.906 23 R HA -0.200 4.140 4.340 -0.000 0.000 0.449 23 R C -0.140 176.147 176.300 -0.021 0.000 0.241 23 R CA 1.445 57.532 56.100 -0.023 0.000 1.420 23 R CB -1.004 29.287 30.300 -0.016 0.000 1.053 23 R HN 0.803 nan 8.270 nan 0.000 0.539 24 D N 1.406 121.800 120.400 -0.011 0.000 2.378 24 D HA -0.061 4.579 4.640 -0.000 0.000 0.227 24 D C 0.044 176.341 176.300 -0.004 0.000 1.012 24 D CA 0.675 54.673 54.000 -0.003 0.000 0.905 24 D CB -0.180 40.621 40.800 0.002 0.000 0.895 24 D HN 0.177 nan 8.370 nan 0.000 0.532 25 R N 1.679 122.171 120.500 -0.013 0.000 2.489 25 R HA 0.201 4.540 4.340 -0.000 0.000 0.287 25 R C -2.255 174.030 176.300 -0.024 0.000 1.053 25 R CA -1.185 54.908 56.100 -0.013 0.000 1.036 25 R CB 0.267 30.558 30.300 -0.014 0.000 0.966 25 R HN 0.010 nan 8.270 nan 0.000 0.432 26 P HA 0.048 nan 4.420 nan 0.000 0.274 26 P C -0.627 176.653 177.300 -0.033 0.000 1.256 26 P CA -0.429 62.658 63.100 -0.022 0.000 0.795 26 P CB 0.615 32.324 31.700 0.014 0.000 1.038 27 V N 1.037 120.916 119.914 -0.058 0.000 2.432 27 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 27 V C 0.431 176.555 176.094 0.051 0.000 1.043 27 V CA -0.409 61.870 62.300 -0.035 0.000 0.925 27 V CB 0.524 32.261 31.823 -0.143 0.000 0.985 27 V HN 0.604 nan 8.190 nan 0.000 0.466 28 A N 6.056 128.930 122.820 0.091 0.000 2.343 28 A HA 0.599 4.919 4.320 -0.000 0.000 0.305 28 A C -0.363 177.337 177.584 0.192 0.000 1.308 28 A CA -0.242 51.865 52.037 0.117 0.000 0.949 28 A CB 0.068 19.124 19.000 0.093 0.000 1.148 28 A HN 0.639 nan 8.150 nan 0.000 0.545 29 V N 3.467 123.496 119.914 0.191 0.000 2.398 29 V HA 0.502 4.622 4.120 -0.000 0.000 0.286 29 V C 0.426 176.634 176.094 0.191 0.000 1.026 29 V CA -0.256 62.195 62.300 0.250 0.000 0.868 29 V CB 1.607 33.552 31.823 0.205 0.000 0.982 29 V HN 0.971 nan 8.190 nan 0.000 0.443 30 S N 4.535 120.358 115.700 0.205 0.000 2.451 30 S HA 0.828 5.298 4.470 -0.000 0.000 0.301 30 S C -0.791 173.899 174.600 0.149 0.000 1.116 30 S CA -0.666 57.622 58.200 0.147 0.000 1.093 30 S CB 1.715 64.989 63.200 0.122 0.000 1.017 30 S HN 0.400 nan 8.310 nan 0.000 0.482 31 V N 2.085 122.063 119.914 0.107 0.000 2.628 31 V HA 0.863 4.983 4.120 -0.000 0.000 0.306 31 V C -0.100 176.029 176.094 0.057 0.000 1.045 31 V CA -0.629 61.723 62.300 0.086 0.000 0.905 31 V CB 1.773 33.630 31.823 0.058 0.000 0.997 31 V HN 1.017 nan 8.190 nan 0.000 0.436 32 S N 4.358 120.088 115.700 0.049 0.000 2.653 32 S HA 0.563 5.033 4.470 -0.000 0.000 0.268 32 S C -1.210 173.392 174.600 0.004 0.000 1.153 32 S CA -0.577 57.642 58.200 0.032 0.000 1.036 32 S CB 0.507 63.746 63.200 0.066 0.000 1.103 32 S HN 0.593 nan 8.310 nan 0.000 0.466 33 L N 4.586 125.749 121.223 -0.099 0.000 2.326 33 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 33 L C -0.023 176.700 176.870 -0.245 0.000 1.092 33 L CA -0.690 53.992 54.840 -0.262 0.000 0.810 33 L CB 0.871 42.511 42.059 -0.698 0.000 1.153 33 L HN 0.449 nan 8.230 nan 0.000 0.439 34 K N 4.237 124.525 120.400 -0.187 0.000 2.507 34 K HA 0.399 4.718 4.320 -0.000 0.000 0.253 34 K C -0.859 175.600 176.600 -0.234 0.000 0.969 34 K CA -0.449 55.778 56.287 -0.100 0.000 0.908 34 K CB 1.327 33.835 32.500 0.014 0.000 1.127 34 K HN 0.218 nan 8.250 nan 0.000 0.437 35 F N 2.981 122.959 119.950 0.046 0.000 2.495 35 F HA 0.060 4.587 4.527 -0.000 0.000 0.365 35 F C 1.758 177.636 175.800 0.129 0.000 1.090 35 F CA -0.238 57.836 58.000 0.122 0.000 1.235 35 F CB 0.450 39.527 39.000 0.128 0.000 1.119 35 F HN 0.352 nan 8.300 nan 0.000 0.562 36 I N 1.198 121.843 120.570 0.124 0.000 3.616 36 I HA 0.113 4.283 4.170 -0.000 0.000 0.296 36 I C 0.453 176.410 176.117 -0.267 0.000 1.226 36 I CA 0.686 61.916 61.300 -0.115 0.000 1.394 36 I CB -0.495 37.358 38.000 -0.245 0.000 1.171 36 I HN 0.544 nan 8.210 nan 0.000 0.442 37 N N 0.149 118.798 118.700 -0.086 0.000 3.043 37 N HA 0.387 5.127 4.740 -0.000 0.000 0.243 37 N C -1.695 173.868 175.510 0.089 0.000 1.347 37 N CA -0.348 52.545 53.050 -0.261 0.000 0.896 37 N CB 2.323 40.691 38.487 -0.199 0.000 1.501 37 N HN -0.162 nan 8.380 nan 0.000 0.504 38 I N 3.258 123.888 120.570 0.101 0.000 2.411 38 I HA 0.287 4.457 4.170 -0.000 0.000 0.284 38 I C 1.092 177.242 176.117 0.054 0.000 1.012 38 I CA -0.396 60.914 61.300 0.017 0.000 1.119 38 I CB 1.727 39.633 38.000 -0.156 0.000 1.261 38 I HN 0.456 nan 8.210 nan 0.000 0.448 39 L N 4.370 125.617 121.223 0.040 0.000 2.221 39 L HA 0.294 4.634 4.340 -0.000 0.000 0.202 39 L C 0.383 177.338 176.870 0.143 0.000 1.074 39 L CA 0.721 55.625 54.840 0.107 0.000 0.795 39 L CB 0.081 42.186 42.059 0.076 0.000 0.960 39 L HN 0.544 nan 8.230 nan 0.000 0.458 40 E N -0.295 119.943 120.200 0.063 0.000 2.292 40 E HA 0.552 4.902 4.350 -0.000 0.000 0.272 40 E C -1.504 175.114 176.600 0.028 0.000 0.881 40 E CA -0.377 56.083 56.400 0.099 0.000 0.754 40 E CB 3.430 33.184 29.700 0.089 0.000 1.201 40 E HN -0.229 nan 8.360 nan 0.000 0.425 41 V N 2.520 122.494 119.914 0.100 0.000 2.789 41 V HA 0.467 4.586 4.120 -0.000 0.000 0.311 41 V C -0.712 175.466 176.094 0.140 0.000 1.073 41 V CA -0.852 61.498 62.300 0.084 0.000 0.921 41 V CB 2.210 34.072 31.823 0.064 0.000 1.009 41 V HN 0.608 nan 8.190 nan 0.000 0.426 42 N N 2.234 121.000 118.700 0.111 0.000 2.581 42 N HA 0.224 4.964 4.740 -0.000 0.000 0.279 42 N C 0.399 175.960 175.510 0.085 0.000 1.124 42 N CA -0.282 52.825 53.050 0.096 0.000 0.833 42 N CB 2.160 40.693 38.487 0.076 0.000 1.338 42 N HN 0.844 nan 8.380 nan 0.000 0.533 43 E N 3.278 123.528 120.200 0.082 0.000 2.274 43 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 43 E C 1.390 178.019 176.600 0.049 0.000 0.996 43 E CA 0.566 57.003 56.400 0.062 0.000 0.840 43 E CB 0.368 30.099 29.700 0.051 0.000 0.772 43 E HN 0.572 nan 8.360 nan 0.000 0.491 44 I N 0.894 121.494 120.570 0.049 0.000 2.286 44 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 44 I C 2.527 178.668 176.117 0.040 0.000 1.104 44 I CA 1.649 62.973 61.300 0.040 0.000 1.397 44 I CB -1.288 36.734 38.000 0.037 0.000 1.072 44 I HN 0.222 nan 8.210 nan 0.000 0.417 45 T N -3.259 111.322 114.554 0.046 0.000 3.060 45 T HA 0.132 4.482 4.350 -0.000 0.000 0.249 45 T C 0.686 175.418 174.700 0.053 0.000 1.079 45 T CA -0.092 62.035 62.100 0.046 0.000 1.013 45 T CB -0.538 68.356 68.868 0.044 0.000 0.975 45 T HN 0.349 nan 8.240 nan 0.000 0.518 46 N N 1.710 120.446 118.700 0.060 0.000 2.708 46 N HA -0.133 4.607 4.740 -0.000 0.000 0.255 46 N C -1.236 174.324 175.510 0.083 0.000 1.046 46 N CA 0.388 53.480 53.050 0.070 0.000 0.715 46 N CB -0.669 37.855 38.487 0.062 0.000 0.895 46 N HN 0.694 nan 8.380 nan 0.000 0.545 47 E N 0.057 120.308 120.200 0.085 0.000 2.272 47 E HA 0.570 4.920 4.350 -0.000 0.000 0.269 47 E C -0.868 175.789 176.600 0.095 0.000 0.877 47 E CA -0.802 55.652 56.400 0.091 0.000 0.755 47 E CB 2.663 32.403 29.700 0.067 0.000 1.192 47 E HN -0.063 nan 8.360 nan 0.000 0.422 48 V N 2.050 122.038 119.914 0.124 0.000 2.680 48 V HA 0.282 4.402 4.120 -0.000 0.000 0.309 48 V C -0.845 175.334 176.094 0.142 0.000 1.052 48 V CA -0.738 61.620 62.300 0.097 0.000 0.908 48 V CB 2.133 33.993 31.823 0.060 0.000 1.001 48 V HN 0.661 nan 8.190 nan 0.000 0.431 49 D N 2.990 123.438 120.400 0.081 0.000 2.453 49 D HA 0.514 5.154 4.640 -0.000 0.000 0.238 49 D C -1.217 175.150 176.300 0.111 0.000 1.088 49 D CA 0.100 54.159 54.000 0.100 0.000 0.854 49 D CB 1.839 42.674 40.800 0.059 0.000 1.076 49 D HN 0.323 nan 8.370 nan 0.000 0.533 50 V N 3.597 123.651 119.914 0.235 0.000 3.001 50 V HA 0.592 4.712 4.120 -0.000 0.000 0.314 50 V C -0.955 175.326 176.094 0.313 0.000 1.099 50 V CA -0.519 61.941 62.300 0.267 0.000 0.989 50 V CB 2.444 34.464 31.823 0.329 0.000 1.040 50 V HN 0.282 nan 8.190 nan 0.000 0.434 51 V N 5.579 125.646 119.914 0.256 0.000 2.555 51 V HA 0.756 4.876 4.120 -0.000 0.000 0.302 51 V C -0.654 175.546 176.094 0.176 0.000 1.038 51 V CA -0.383 61.976 62.300 0.098 0.000 0.887 51 V CB 1.349 33.185 31.823 0.023 0.000 0.991 51 V HN 0.897 nan 8.190 nan 0.000 0.434 52 F N 1.456 121.403 119.950 -0.005 0.000 2.741 52 F HA 0.732 5.258 4.527 -0.000 0.000 0.313 52 F C -2.092 173.736 175.800 0.046 0.000 1.153 52 F CA -1.528 56.377 58.000 -0.159 0.000 0.931 52 F CB 1.242 39.963 39.000 -0.464 0.000 1.335 52 F HN 0.322 nan 8.300 nan 0.000 0.460 53 W N 2.496 123.805 121.300 0.015 0.000 2.291 53 W HA 0.459 5.119 4.660 -0.000 0.000 0.312 53 W C -0.057 176.491 176.519 0.048 0.000 1.061 53 W CA -0.955 56.345 57.345 -0.076 0.000 1.296 53 W CB 1.396 30.775 29.460 -0.135 0.000 1.223 53 W HN 0.735 nan 8.180 nan 0.000 0.421 54 Q N 2.715 122.657 119.800 0.236 0.000 3.027 54 Q HA 0.024 4.364 4.340 -0.000 0.000 0.260 54 Q C 0.484 176.514 176.000 0.051 0.000 1.379 54 Q CA -0.097 55.826 55.803 0.200 0.000 1.038 54 Q CB 0.153 29.016 28.738 0.209 0.000 1.578 54 Q HN 0.442 nan 8.270 nan 0.000 0.571 55 Q N 1.926 121.778 119.800 0.086 0.000 2.257 55 Q HA 0.029 4.368 4.340 -0.000 0.000 0.273 55 Q C -1.034 175.019 176.000 0.089 0.000 1.153 55 Q CA 0.486 56.323 55.803 0.057 0.000 0.922 55 Q CB 0.458 29.256 28.738 0.098 0.000 1.242 55 Q HN 0.355 nan 8.270 nan 0.000 0.409 56 T N 3.309 117.935 114.554 0.120 0.000 2.885 56 T HA 0.584 4.933 4.350 -0.000 0.000 0.285 56 T C -0.748 174.120 174.700 0.280 0.000 1.019 56 T CA -0.554 61.698 62.100 0.253 0.000 1.010 56 T CB 1.912 71.013 68.868 0.387 0.000 1.022 56 T HN 0.480 nan 8.240 nan 0.000 0.466 57 T N 2.405 117.164 114.554 0.342 0.000 2.956 57 T HA 0.669 5.019 4.350 -0.000 0.000 0.312 57 T C -1.568 173.371 174.700 0.399 0.000 1.151 57 T CA -0.911 61.311 62.100 0.204 0.000 1.024 57 T CB 1.083 69.999 68.868 0.081 0.000 1.140 57 T HN 0.817 nan 8.240 nan 0.000 0.473 58 W N 0.539 121.908 121.300 0.114 0.000 2.895 58 W HA 0.807 5.466 4.660 -0.000 0.000 0.377 58 W C -1.542 175.036 176.519 0.099 0.000 1.191 58 W CA -0.949 56.470 57.345 0.122 0.000 1.179 58 W CB 0.840 30.422 29.460 0.202 0.000 1.469 58 W HN 0.601 nan 8.180 nan 0.000 0.577 59 S N 1.044 116.911 115.700 0.278 0.000 2.532 59 S HA 0.405 4.875 4.470 -0.000 0.000 0.299 59 S C -1.910 172.810 174.600 0.201 0.000 1.105 59 S CA -0.420 57.844 58.200 0.106 0.000 1.018 59 S CB 1.014 64.251 63.200 0.062 0.000 1.021 59 S HN 0.485 nan 8.310 nan 0.000 0.483 60 D N 3.126 123.598 120.400 0.121 0.000 2.389 60 D HA 0.313 4.953 4.640 -0.000 0.000 0.256 60 D C 0.858 177.198 176.300 0.066 0.000 1.239 60 D CA -0.407 53.675 54.000 0.138 0.000 0.925 60 D CB 0.756 41.701 40.800 0.242 0.000 1.145 60 D HN 0.547 nan 8.370 nan 0.000 0.542 61 R N 0.457 120.978 120.500 0.034 0.000 2.193 61 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 61 R C 1.771 178.091 176.300 0.033 0.000 1.110 61 R CA 1.523 57.632 56.100 0.014 0.000 0.988 61 R CB 0.042 30.341 30.300 -0.002 0.000 0.871 61 R HN 0.435 nan 8.270 nan 0.000 0.458 62 T N -1.911 112.671 114.554 0.046 0.000 3.113 62 T HA 0.023 4.373 4.350 -0.000 0.000 0.263 62 T C 1.569 176.324 174.700 0.092 0.000 1.143 62 T CA 0.616 62.749 62.100 0.055 0.000 1.090 62 T CB -0.011 68.882 68.868 0.042 0.000 0.922 62 T HN 0.163 nan 8.240 nan 0.000 0.521 63 L N 0.234 121.527 121.223 0.117 0.000 2.590 63 L HA 0.481 4.821 4.340 -0.000 0.000 0.227 63 L C 1.629 178.667 176.870 0.281 0.000 1.099 63 L CA -0.391 54.563 54.840 0.191 0.000 0.872 63 L CB -0.385 41.787 42.059 0.189 0.000 1.088 63 L HN 0.247 nan 8.230 nan 0.000 0.479 64 A N 1.010 123.909 122.820 0.132 0.000 2.498 64 A HA 0.227 4.547 4.320 -0.000 0.000 0.239 64 A C -0.894 176.792 177.584 0.171 0.000 1.068 64 A CA 0.089 52.140 52.037 0.023 0.000 0.766 64 A CB -0.279 18.682 19.000 -0.065 0.000 1.003 64 A HN 0.416 nan 8.150 nan 0.000 0.497 65 W N 1.839 123.144 121.300 0.008 0.000 3.127 65 W HA 0.528 5.187 4.660 -0.000 0.000 0.330 65 W C -0.723 175.779 176.519 -0.028 0.000 1.187 65 W CA -1.096 56.262 57.345 0.022 0.000 1.198 65 W CB 0.583 30.090 29.460 0.078 0.000 1.408 65 W HN 0.770 nan 8.180 nan 0.000 0.529 66 N N 1.151 119.903 118.700 0.088 0.000 2.492 66 N HA 0.205 4.945 4.740 -0.000 0.000 0.260 66 N C 0.537 176.038 175.510 -0.015 0.000 1.215 66 N CA 0.889 53.883 53.050 -0.093 0.000 0.923 66 N CB 0.783 39.173 38.487 -0.161 0.000 1.092 66 N HN 0.615 nan 8.380 nan 0.000 0.448 67 S N -0.174 115.437 115.700 -0.149 0.000 2.937 67 S HA 0.008 4.478 4.470 -0.000 0.000 0.252 67 S C 1.149 175.658 174.600 -0.152 0.000 1.022 67 S CA -0.287 57.892 58.200 -0.035 0.000 1.079 67 S CB -0.102 63.087 63.200 -0.018 0.000 1.035 67 S HN 0.596 nan 8.310 nan 0.000 0.594 68 S N 1.583 117.067 115.700 -0.361 0.000 2.462 68 S HA -0.145 4.324 4.470 -0.000 0.000 0.243 68 S C 0.404 174.803 174.600 -0.335 0.000 1.003 68 S CA 0.737 58.676 58.200 -0.434 0.000 0.970 68 S CB -0.759 62.072 63.200 -0.616 0.000 0.762 68 S HN 0.768 nan 8.310 nan 0.000 0.510 69 H N 0.944 120.014 119.070 0.000 0.000 2.490 69 H HA 0.617 5.173 4.556 -0.000 0.000 0.230 69 H C -0.220 175.153 175.328 0.075 0.000 1.417 69 H CA -0.212 55.850 56.048 0.023 0.000 1.449 69 H CB -0.207 29.555 29.762 -0.000 0.000 1.649 69 H HN 0.470 nan 8.280 nan 0.000 0.519 70 S N 0.109 115.908 115.700 0.164 0.000 2.735 70 S HA 0.255 4.725 4.470 -0.000 0.000 0.276 70 S C -3.464 171.261 174.600 0.209 0.000 0.957 70 S CA -1.172 57.147 58.200 0.199 0.000 0.933 70 S CB 1.384 64.745 63.200 0.268 0.000 1.182 70 S HN 0.049 nan 8.310 nan 0.000 0.459 71 P HA 0.327 nan 4.420 nan 0.000 0.270 71 P C -0.220 177.302 177.300 0.371 0.000 1.223 71 P CA -0.213 63.016 63.100 0.214 0.000 0.785 71 P CB 0.267 32.066 31.700 0.164 0.000 0.923 72 D N 0.329 120.879 120.400 0.251 0.000 2.369 72 D HA 0.040 4.680 4.640 -0.000 0.000 0.211 72 D C 0.270 176.737 176.300 0.278 0.000 1.077 72 D CA 0.540 54.639 54.000 0.166 0.000 0.842 72 D CB 0.685 41.461 40.800 -0.040 0.000 0.947 72 D HN 0.462 nan 8.370 nan 0.000 0.509 73 Q N 0.495 120.514 119.800 0.365 0.000 2.379 73 Q HA 0.522 4.862 4.340 -0.000 0.000 0.278 73 Q C -1.074 175.064 176.000 0.231 0.000 1.068 73 Q CA -0.874 55.118 55.803 0.315 0.000 0.816 73 Q CB 3.637 32.459 28.738 0.140 0.000 1.387 73 Q HN -0.022 nan 8.270 nan 0.000 0.413 74 V N -2.106 117.913 119.914 0.176 0.000 3.147 74 V HA 0.673 4.793 4.120 -0.000 0.000 0.306 74 V C -0.787 175.325 176.094 0.030 0.000 1.209 74 V CA -0.853 61.472 62.300 0.041 0.000 1.023 74 V CB 2.180 33.953 31.823 -0.083 0.000 1.059 74 V HN 0.652 nan 8.190 nan 0.000 0.435 75 S N 1.462 117.163 115.700 0.000 0.000 2.438 75 S HA 0.732 5.202 4.470 -0.000 0.000 0.293 75 S C -0.329 174.260 174.600 -0.017 0.000 1.141 75 S CA -0.422 57.776 58.200 -0.004 0.000 1.080 75 S CB 1.098 64.293 63.200 -0.009 0.000 0.978 75 S HN 0.758 nan 8.310 nan 0.000 0.479 76 V N 6.282 126.187 119.914 -0.015 0.000 2.555 76 V HA 0.420 4.539 4.120 -0.000 0.000 0.302 76 V C -2.391 173.682 176.094 -0.036 0.000 1.038 76 V CA -2.368 59.918 62.300 -0.024 0.000 0.887 76 V CB 1.658 33.474 31.823 -0.012 0.000 0.991 76 V HN 0.569 nan 8.190 nan 0.000 0.434 77 P HA 0.200 nan 4.420 nan 0.000 0.271 77 P C 0.980 178.230 177.300 -0.082 0.000 1.216 77 P CA -0.239 62.828 63.100 -0.054 0.000 0.776 77 P CB 0.552 32.227 31.700 -0.041 0.000 0.881 78 I N 1.905 122.390 120.570 -0.143 0.000 2.315 78 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 78 I C 1.872 177.910 176.117 -0.133 0.000 1.125 78 I CA 2.013 63.181 61.300 -0.221 0.000 1.392 78 I CB -1.651 36.128 38.000 -0.369 0.000 1.065 78 I HN 0.355 nan 8.210 nan 0.000 0.424 79 S N -0.986 114.660 115.700 -0.091 0.000 2.515 79 S HA -0.018 4.451 4.470 -0.000 0.000 0.231 79 S C 1.713 176.294 174.600 -0.031 0.000 0.987 79 S CA 0.751 58.916 58.200 -0.059 0.000 0.936 79 S CB -0.260 62.912 63.200 -0.047 0.000 0.766 79 S HN 0.334 nan 8.310 nan 0.000 0.528 80 S N 0.720 116.405 115.700 -0.024 0.000 2.540 80 S HA 0.469 4.939 4.470 -0.000 0.000 0.218 80 S C 0.150 174.772 174.600 0.035 0.000 0.977 80 S CA -0.369 57.830 58.200 -0.001 0.000 0.918 80 S CB -0.082 63.111 63.200 -0.012 0.000 0.806 80 S HN 0.403 nan 8.310 nan 0.000 0.496 81 L N -0.358 120.894 121.223 0.049 0.000 2.309 81 L HA 0.604 4.943 4.340 -0.000 0.000 0.261 81 L C -0.751 176.215 176.870 0.161 0.000 1.021 81 L CA -1.102 53.822 54.840 0.139 0.000 0.823 81 L CB 1.161 43.322 42.059 0.171 0.000 1.366 81 L HN 0.300 nan 8.230 nan 0.000 0.423 82 W N 1.713 123.070 121.300 0.095 0.000 2.261 82 W HA 0.605 5.265 4.660 -0.001 0.000 0.323 82 W C -1.300 175.222 176.519 0.004 0.000 1.243 82 W CA -0.225 57.138 57.345 0.031 0.000 1.210 82 W CB 0.952 30.422 29.460 0.018 0.000 1.149 82 W HN 0.086 nan 8.180 nan 0.000 0.562 83 V N 7.368 126.567 119.914 -1.193 0.000 2.789 83 V HA 0.355 4.475 4.120 -0.000 0.000 0.311 83 V C -2.020 172.940 176.094 -1.889 0.000 1.073 83 V CA -2.278 59.243 62.300 -1.298 0.000 0.921 83 V CB 2.074 33.552 31.823 -0.575 0.000 1.009 83 V HN 0.471 nan 8.190 nan 0.000 0.426 84 P HA 0.081 nan 4.420 nan 0.000 0.264 84 P C -0.467 176.557 177.300 -0.460 0.000 1.193 84 P CA -0.016 62.514 63.100 -0.950 0.000 0.763 84 P CB 0.251 31.606 31.700 -0.576 0.000 0.810 85 D N 4.442 124.730 120.400 -0.187 0.000 2.934 85 D HA 0.024 4.664 4.640 -0.000 0.000 0.237 85 D C 0.023 176.360 176.300 0.062 0.000 1.158 85 D CA 0.026 54.002 54.000 -0.039 0.000 0.971 85 D CB -0.475 40.377 40.800 0.087 0.000 1.123 85 D HN 0.260 nan 8.370 nan 0.000 0.467 86 L N 0.312 121.541 121.223 0.009 0.000 2.467 86 L HA 0.444 4.784 4.340 -0.000 0.000 0.270 86 L C 0.594 177.499 176.870 0.058 0.000 1.205 86 L CA -0.301 54.574 54.840 0.059 0.000 0.828 86 L CB 0.742 42.819 42.059 0.030 0.000 1.101 86 L HN 0.286 nan 8.230 nan 0.000 0.479 87 A N 1.821 124.693 122.820 0.088 0.000 2.547 87 A HA 0.732 5.052 4.320 -0.000 0.000 0.297 87 A C -0.745 176.868 177.584 0.048 0.000 1.056 87 A CA -0.509 51.566 52.037 0.064 0.000 0.688 87 A CB 1.542 20.586 19.000 0.072 0.000 1.282 87 A HN 0.725 nan 8.150 nan 0.000 0.400 88 A N 1.594 124.464 122.820 0.084 0.000 2.343 88 A HA 0.534 4.853 4.320 -0.000 0.000 0.305 88 A C 0.335 178.068 177.584 0.248 0.000 1.308 88 A CA -0.383 51.736 52.037 0.137 0.000 0.949 88 A CB -0.480 18.738 19.000 0.364 0.000 1.148 88 A HN 0.839 nan 8.150 nan 0.000 0.545 89 Y N 2.137 122.560 120.300 0.205 0.000 2.181 89 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 89 Y C 1.959 177.963 175.900 0.173 0.000 1.179 89 Y CA 1.923 60.147 58.100 0.207 0.000 1.179 89 Y CB -0.372 38.202 38.460 0.190 0.000 0.973 89 Y HN 0.832 nan 8.280 nan 0.000 0.519 90 N N -0.132 118.787 118.700 0.363 0.000 2.273 90 N HA 0.278 5.018 4.740 -0.000 0.000 0.231 90 N C -0.032 175.642 175.510 0.274 0.000 1.134 90 N CA 0.324 53.548 53.050 0.290 0.000 0.856 90 N CB -0.128 38.524 38.487 0.274 0.000 1.068 90 N HN 0.073 nan 8.380 nan 0.000 0.510 91 A N 0.653 123.576 122.820 0.171 0.000 2.440 91 A HA 0.326 4.646 4.320 -0.000 0.000 0.251 91 A C 0.961 178.462 177.584 -0.138 0.000 1.089 91 A CA -0.409 51.521 52.037 -0.178 0.000 0.779 91 A CB 0.173 19.056 19.000 -0.195 0.000 1.022 91 A HN 0.396 nan 8.150 nan 0.000 0.492 92 I N 1.161 121.602 120.570 -0.215 0.000 3.968 92 I HA 0.032 4.201 4.170 -0.000 0.000 0.328 92 I C 0.693 176.733 176.117 -0.128 0.000 1.290 92 I CA 0.820 62.052 61.300 -0.113 0.000 1.163 92 I CB 0.139 38.099 38.000 -0.066 0.000 1.024 92 I HN 0.796 nan 8.210 nan 0.000 0.413 93 S N -0.005 115.580 115.700 -0.191 0.000 2.651 93 S HA 0.466 4.936 4.470 -0.000 0.000 0.279 93 S C -0.656 173.843 174.600 -0.167 0.000 1.148 93 S CA -1.001 57.109 58.200 -0.151 0.000 0.837 93 S CB 1.918 65.035 63.200 -0.139 0.000 1.138 93 S HN 0.113 nan 8.310 nan 0.000 0.478 94 K N -0.421 119.901 120.400 -0.129 0.000 2.107 94 K HA 0.554 4.873 4.320 -0.000 0.000 0.251 94 K C -2.970 173.562 176.600 -0.113 0.000 1.012 94 K CA -1.802 54.412 56.287 -0.123 0.000 0.920 94 K CB -0.737 31.700 32.500 -0.105 0.000 1.033 94 K HN 0.269 nan 8.250 nan 0.000 0.478 95 P HA -0.006 nan 4.420 nan 0.000 0.267 95 P C -1.153 176.098 177.300 -0.081 0.000 1.209 95 P CA 0.032 63.083 63.100 -0.081 0.000 0.763 95 P CB 0.495 32.165 31.700 -0.051 0.000 0.816 96 E N 3.391 123.537 120.200 -0.091 0.000 2.042 96 E HA 0.214 4.564 4.350 -0.000 0.000 0.260 96 E C -0.859 175.687 176.600 -0.089 0.000 0.975 96 E CA -0.659 55.695 56.400 -0.077 0.000 0.799 96 E CB 0.278 29.937 29.700 -0.067 0.000 1.131 96 E HN 0.108 nan 8.360 nan 0.000 0.423 97 V N 6.896 126.766 119.914 -0.073 0.000 2.421 97 V HA -0.034 4.086 4.120 -0.000 0.000 0.271 97 V C 1.275 177.331 176.094 -0.063 0.000 1.031 97 V CA 0.358 62.614 62.300 -0.074 0.000 1.032 97 V CB 0.549 32.353 31.823 -0.032 0.000 1.009 97 V HN 0.808 nan 8.190 nan 0.000 0.477 98 L N 4.105 125.283 121.223 -0.076 0.000 2.509 98 L HA 0.110 4.449 4.340 -0.000 0.000 0.222 98 L C 1.211 178.050 176.870 -0.051 0.000 1.123 98 L CA 0.415 55.222 54.840 -0.055 0.000 0.856 98 L CB -0.281 41.749 42.059 -0.048 0.000 0.985 98 L HN 0.840 nan 8.230 nan 0.000 0.456 99 T N -3.799 110.715 114.554 -0.066 0.000 2.942 99 T HA 0.539 4.889 4.350 -0.000 0.000 0.289 99 T C -2.632 172.048 174.700 -0.034 0.000 1.044 99 T CA -2.178 59.882 62.100 -0.067 0.000 1.023 99 T CB 1.429 70.221 68.868 -0.126 0.000 1.123 99 T HN -0.294 nan 8.240 nan 0.000 0.512 100 P HA 0.130 nan 4.420 nan 0.000 0.262 100 P C -0.406 176.919 177.300 0.041 0.000 1.182 100 P CA 0.047 63.144 63.100 -0.004 0.000 0.761 100 P CB 0.145 31.835 31.700 -0.016 0.000 0.795 101 Q N 2.236 122.066 119.800 0.051 0.000 3.247 101 Q HA 0.213 4.552 4.340 -0.000 0.000 0.326 101 Q C -0.394 175.624 176.000 0.030 0.000 1.402 101 Q CA -0.034 55.831 55.803 0.103 0.000 0.994 101 Q CB -0.356 28.413 28.738 0.050 0.000 1.647 101 Q HN 0.408 nan 8.270 nan 0.000 0.523 102 L N 0.111 121.379 121.223 0.076 0.000 2.334 102 L HA 0.814 5.153 4.340 -0.000 0.000 0.273 102 L C -0.141 176.774 176.870 0.076 0.000 1.013 102 L CA -0.976 53.876 54.840 0.021 0.000 0.816 102 L CB 1.570 43.635 42.059 0.010 0.000 1.278 102 L HN 0.225 nan 8.230 nan 0.000 0.431 103 A N 2.061 124.883 122.820 0.003 0.000 2.346 103 A HA 0.870 5.190 4.320 -0.000 0.000 0.313 103 A C -0.936 176.654 177.584 0.009 0.000 1.140 103 A CA -0.632 51.429 52.037 0.040 0.000 0.826 103 A CB 1.675 20.645 19.000 -0.051 0.000 1.332 103 A HN 0.646 nan 8.150 nan 0.000 0.457 104 R N -0.121 120.375 120.500 -0.007 0.000 2.387 104 R HA 0.595 4.935 4.340 -0.000 0.000 0.314 104 R C -1.770 174.518 176.300 -0.019 0.000 0.958 104 R CA -0.195 55.901 56.100 -0.007 0.000 0.846 104 R CB 1.259 31.550 30.300 -0.015 0.000 1.147 104 R HN 0.456 nan 8.270 nan 0.000 0.447 105 V N 5.366 125.312 119.914 0.053 0.000 2.409 105 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 105 V C -0.324 175.901 176.094 0.219 0.000 1.020 105 V CA -0.943 61.421 62.300 0.107 0.000 0.848 105 V CB 1.764 33.700 31.823 0.189 0.000 0.990 105 V HN 0.508 nan 8.190 nan 0.000 0.430 106 V N 3.897 123.831 119.914 0.034 0.000 2.567 106 V HA 0.186 4.306 4.120 -0.000 0.000 0.289 106 V C 1.583 177.379 176.094 -0.497 0.000 1.049 106 V CA 0.347 62.581 62.300 -0.109 0.000 0.969 106 V CB 1.595 33.337 31.823 -0.136 0.000 0.995 106 V HN 1.080 nan 8.190 nan 0.000 0.471 107 S N 1.994 117.049 115.700 -1.075 0.000 2.441 107 S HA -0.235 4.235 4.470 -0.000 0.000 0.242 107 S C 1.177 175.216 174.600 -0.934 0.000 1.018 107 S CA 1.555 58.566 58.200 -1.981 0.000 0.988 107 S CB -0.497 61.680 63.200 -1.705 0.000 0.778 107 S HN 0.975 nan 8.310 nan 0.000 0.498 108 D N 0.477 120.570 120.400 -0.512 0.000 2.328 108 D HA 0.209 4.849 4.640 -0.000 0.000 0.226 108 D C 1.315 177.503 176.300 -0.188 0.000 1.066 108 D CA 0.583 54.407 54.000 -0.293 0.000 0.861 108 D CB -0.529 40.146 40.800 -0.208 0.000 0.912 108 D HN 0.609 nan 8.370 nan 0.000 0.521 109 G N 0.514 109.207 108.800 -0.179 0.000 2.157 109 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.239 109 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.239 109 G C 0.019 174.868 174.900 -0.085 0.000 0.982 109 G CA 0.119 45.178 45.100 -0.069 0.000 0.650 109 G HN 0.492 nan 8.290 nan 0.000 0.527 110 E N 0.308 120.432 120.200 -0.127 0.000 2.316 110 E HA 0.549 4.898 4.350 -0.000 0.000 0.275 110 E C 0.143 176.606 176.600 -0.228 0.000 1.029 110 E CA -0.222 56.084 56.400 -0.157 0.000 0.871 110 E CB 1.224 30.847 29.700 -0.128 0.000 1.022 110 E HN 0.353 nan 8.360 nan 0.000 0.418 111 V N 5.529 125.180 119.914 -0.437 0.000 2.540 111 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 111 V C -0.967 174.745 176.094 -0.637 0.000 1.035 111 V CA -0.989 60.936 62.300 -0.625 0.000 0.873 111 V CB 1.475 32.619 31.823 -1.130 0.000 0.992 111 V HN 0.483 nan 8.190 nan 0.000 0.428 112 L N 5.128 126.135 121.223 -0.360 0.000 2.372 112 L HA 0.523 4.863 4.340 -0.000 0.000 0.274 112 L C -1.087 175.763 176.870 -0.034 0.000 0.988 112 L CA -0.609 54.119 54.840 -0.187 0.000 0.833 112 L CB 1.041 43.041 42.059 -0.099 0.000 1.236 112 L HN 0.740 nan 8.230 nan 0.000 0.410 113 Y N 4.787 125.028 120.300 -0.098 0.000 2.326 113 Y HA 0.614 5.164 4.550 -0.001 0.000 0.329 113 Y C -0.615 175.293 175.900 0.014 0.000 0.973 113 Y CA -1.285 56.815 58.100 0.001 0.000 1.162 113 Y CB 1.935 40.490 38.460 0.157 0.000 1.147 113 Y HN 0.663 nan 8.280 nan 0.000 0.456 114 M N 10.810 130.227 119.600 -0.305 0.000 1.986 114 M HA 0.396 4.875 4.480 -0.000 0.000 0.247 114 M C -3.095 172.876 176.300 -0.547 0.000 0.851 114 M CA -1.631 53.433 55.300 -0.394 0.000 0.785 114 M CB 0.938 33.370 32.600 -0.280 0.000 1.554 114 M HN 0.403 nan 8.290 nan 0.000 0.361 115 P HA 0.221 nan 4.420 nan 0.000 0.281 115 P C -0.893 176.205 177.300 -0.335 0.000 1.249 115 P CA -0.267 62.529 63.100 -0.507 0.000 0.810 115 P CB 1.621 32.986 31.700 -0.559 0.000 1.008 116 S N 2.070 117.617 115.700 -0.254 0.000 2.452 116 S HA 0.464 4.934 4.470 -0.000 0.000 0.284 116 S C -0.158 174.317 174.600 -0.208 0.000 1.171 116 S CA -0.667 57.476 58.200 -0.095 0.000 1.064 116 S CB -0.786 62.428 63.200 0.024 0.000 0.967 116 S HN 0.251 nan 8.310 nan 0.000 0.484 117 I N 4.671 124.982 120.570 -0.431 0.000 2.474 117 I HA 0.498 4.667 4.170 -0.000 0.000 0.294 117 I C 0.157 175.965 176.117 -0.515 0.000 1.005 117 I CA -0.772 60.215 61.300 -0.523 0.000 1.113 117 I CB 1.908 39.499 38.000 -0.682 0.000 1.289 117 I HN 0.510 nan 8.210 nan 0.000 0.436 118 R N 5.821 126.176 120.500 -0.241 0.000 2.393 118 R HA 0.590 4.930 4.340 -0.000 0.000 0.310 118 R C -1.083 175.179 176.300 -0.064 0.000 0.968 118 R CA -0.322 55.714 56.100 -0.106 0.000 0.867 118 R CB 1.426 31.693 30.300 -0.055 0.000 1.124 118 R HN 0.754 nan 8.270 nan 0.000 0.450 119 Q N 3.171 122.999 119.800 0.046 0.000 2.527 119 Q HA 0.312 4.652 4.340 -0.000 0.000 0.280 119 Q C -1.430 174.481 176.000 -0.149 0.000 0.977 119 Q CA -0.893 54.864 55.803 -0.077 0.000 0.837 119 Q CB 1.715 30.392 28.738 -0.103 0.000 1.454 119 Q HN 0.584 nan 8.270 nan 0.000 0.387 120 R N 1.765 122.066 120.500 -0.332 0.000 2.486 120 R HA 0.590 4.930 4.340 -0.000 0.000 0.286 120 R C -0.984 174.994 176.300 -0.538 0.000 0.999 120 R CA -0.192 55.769 56.100 -0.232 0.000 0.993 120 R CB 0.847 31.084 30.300 -0.104 0.000 1.084 120 R HN 0.385 nan 8.270 nan 0.000 0.487 121 F N -0.883 119.099 119.950 0.053 0.000 2.603 121 F HA 0.279 4.806 4.527 -0.001 0.000 0.317 121 F C 0.357 176.184 175.800 0.045 0.000 1.066 121 F CA -0.878 57.154 58.000 0.053 0.000 0.941 121 F CB 2.065 41.098 39.000 0.055 0.000 1.291 121 F HN 0.263 nan 8.300 nan 0.000 0.472 122 S N 1.771 117.620 115.700 0.249 0.000 2.448 122 S HA 0.764 5.234 4.470 -0.000 0.000 0.320 122 S C -0.735 173.961 174.600 0.160 0.000 1.071 122 S CA -0.332 57.964 58.200 0.159 0.000 1.113 122 S CB -0.357 62.912 63.200 0.116 0.000 0.972 122 S HN 0.852 nan 8.310 nan 0.000 0.465 123 c N 2.273 120.951 118.600 0.130 0.000 3.305 123 c HA 0.604 5.173 4.570 -0.000 0.000 0.353 123 c C -0.706 173.434 174.090 0.083 0.000 1.494 123 c CA -1.007 55.382 56.329 0.100 0.000 1.225 123 c CB 0.611 43.171 42.510 0.083 0.000 1.684 123 c HN 0.610 nan 8.230 nan 0.000 0.446 124 D N 0.813 121.253 120.400 0.066 0.000 2.342 124 D HA 0.317 4.957 4.640 -0.000 0.000 0.260 124 D C 0.854 177.190 176.300 0.060 0.000 1.278 124 D CA 0.358 54.389 54.000 0.052 0.000 0.910 124 D CB 1.255 42.074 40.800 0.031 0.000 1.079 124 D HN 0.454 nan 8.370 nan 0.000 0.496 125 V N 2.583 122.532 119.914 0.058 0.000 3.307 125 V HA -0.064 4.056 4.120 -0.000 0.000 0.253 125 V C 1.070 177.158 176.094 -0.010 0.000 1.149 125 V CA 0.377 62.712 62.300 0.058 0.000 1.112 125 V CB -0.273 31.603 31.823 0.090 0.000 0.777 125 V HN 0.651 nan 8.190 nan 0.000 0.464 126 S N 1.497 117.195 115.700 -0.004 0.000 2.593 126 S HA 0.293 4.763 4.470 -0.000 0.000 0.300 126 S C 1.280 175.845 174.600 -0.059 0.000 1.267 126 S CA 0.567 58.755 58.200 -0.020 0.000 1.065 126 S CB 0.272 63.466 63.200 -0.009 0.000 0.807 126 S HN 1.363 nan 8.310 nan 0.000 0.499 127 G N 1.656 110.416 108.800 -0.065 0.000 2.179 127 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 127 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 127 G C 0.609 175.417 174.900 -0.153 0.000 0.990 127 G CA -0.016 45.026 45.100 -0.096 0.000 0.646 127 G HN 1.007 nan 8.290 nan 0.000 0.517 128 V N 0.944 120.754 119.914 -0.173 0.000 2.250 128 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 128 V C 1.675 177.704 176.094 -0.110 0.000 1.060 128 V CA 2.462 64.620 62.300 -0.237 0.000 1.030 128 V CB -0.209 31.574 31.823 -0.067 0.000 0.643 128 V HN 0.486 nan 8.190 nan 0.000 0.445 129 D N 0.355 120.730 120.400 -0.042 0.000 2.896 129 D HA 0.236 4.876 4.640 -0.000 0.000 0.240 129 D C -0.117 176.156 176.300 -0.044 0.000 1.193 129 D CA 0.329 54.312 54.000 -0.028 0.000 0.983 129 D CB -0.107 40.690 40.800 -0.006 0.000 1.074 129 D HN 0.374 nan 8.370 nan 0.000 0.496 130 T N 0.066 114.581 114.554 -0.066 0.000 2.843 130 T HA 0.147 4.497 4.350 -0.000 0.000 0.302 130 T C 1.049 175.710 174.700 -0.065 0.000 1.232 130 T CA -0.579 61.485 62.100 -0.061 0.000 1.009 130 T CB 2.302 71.129 68.868 -0.068 0.000 1.254 130 T HN -0.080 nan 8.240 nan 0.000 0.504 131 E N 1.067 121.236 120.200 -0.052 0.000 2.072 131 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 131 E C 2.248 178.813 176.600 -0.058 0.000 0.985 131 E CA 1.532 57.903 56.400 -0.048 0.000 0.801 131 E CB -0.196 29.482 29.700 -0.037 0.000 0.750 131 E HN 0.656 nan 8.360 nan 0.000 0.452 132 S N -0.287 115.376 115.700 -0.062 0.000 2.527 132 S HA 0.131 4.601 4.470 -0.000 0.000 0.222 132 S C 1.280 175.820 174.600 -0.100 0.000 0.985 132 S CA 0.667 58.827 58.200 -0.068 0.000 0.921 132 S CB -0.170 62.996 63.200 -0.056 0.000 0.772 132 S HN 0.344 nan 8.310 nan 0.000 0.529 133 G N 1.359 110.085 108.800 -0.125 0.000 2.682 133 G HA2 0.118 4.078 3.960 -0.000 0.000 0.256 133 G HA3 0.118 4.078 3.960 -0.000 0.000 0.256 133 G C -0.005 174.751 174.900 -0.240 0.000 1.333 133 G CA -0.309 44.665 45.100 -0.211 0.000 0.904 133 G HN 1.474 nan 8.290 nan 0.000 0.569 134 A N -1.604 120.967 122.820 -0.414 0.000 2.299 134 A HA 0.887 5.207 4.320 -0.000 0.000 0.332 134 A C 0.201 177.669 177.584 -0.194 0.000 1.131 134 A CA 0.579 52.425 52.037 -0.318 0.000 0.844 134 A CB 1.558 20.327 19.000 -0.385 0.000 1.251 134 A HN 1.531 nan 8.150 nan 0.000 0.486 135 T N 1.017 115.537 114.554 -0.057 0.000 2.934 135 T HA 0.333 4.683 4.350 -0.000 0.000 0.328 135 T C -0.838 173.887 174.700 0.042 0.000 1.068 135 T CA -0.179 61.925 62.100 0.007 0.000 1.018 135 T CB 0.326 69.183 68.868 -0.018 0.000 1.009 135 T HN 0.793 nan 8.240 nan 0.000 0.471 136 c N 5.795 124.447 118.600 0.085 0.000 2.265 136 c HA 0.592 5.161 4.570 -0.000 0.000 0.332 136 c C 0.282 174.343 174.090 -0.048 0.000 1.248 136 c CA -0.764 55.586 56.329 0.036 0.000 1.727 136 c CB -1.017 41.520 42.510 0.044 0.000 2.348 136 c HN 0.842 nan 8.230 nan 0.000 0.519 137 R N 5.267 125.752 120.500 -0.025 0.000 2.346 137 R HA 0.697 5.037 4.340 -0.000 0.000 0.311 137 R C -0.904 175.364 176.300 -0.052 0.000 0.983 137 R CA -0.263 55.816 56.100 -0.036 0.000 0.880 137 R CB 1.239 31.542 30.300 0.005 0.000 1.100 137 R HN 0.701 nan 8.270 nan 0.000 0.453 138 I N 2.995 123.501 120.570 -0.107 0.000 2.418 138 I HA 0.287 4.456 4.170 -0.000 0.000 0.287 138 I C -0.354 175.715 176.117 -0.080 0.000 1.008 138 I CA -0.688 60.523 61.300 -0.147 0.000 1.104 138 I CB 1.748 39.487 38.000 -0.435 0.000 1.264 138 I HN 0.340 nan 8.210 nan 0.000 0.438 139 K N 8.044 128.442 120.400 -0.003 0.000 2.265 139 K HA 0.663 4.983 4.320 -0.000 0.000 0.267 139 K C -0.781 175.631 176.600 -0.314 0.000 0.994 139 K CA -0.573 55.682 56.287 -0.053 0.000 0.860 139 K CB 2.244 34.834 32.500 0.150 0.000 1.099 139 K HN 0.602 nan 8.250 nan 0.000 0.448 140 I N -1.216 119.140 120.570 -0.357 0.000 2.533 140 I HA 0.789 4.959 4.170 -0.000 0.000 0.290 140 I C -0.540 175.364 176.117 -0.355 0.000 1.056 140 I CA -0.573 60.467 61.300 -0.434 0.000 1.057 140 I CB 2.230 40.137 38.000 -0.155 0.000 1.240 140 I HN 0.664 nan 8.210 nan 0.000 0.423 141 G N 2.799 111.381 108.800 -0.363 0.000 2.645 141 G HA2 0.403 4.363 3.960 -0.000 0.000 0.292 141 G HA3 0.403 4.363 3.960 -0.000 0.000 0.292 141 G C -1.366 173.651 174.900 0.195 0.000 1.415 141 G CA -0.690 44.411 45.100 0.001 0.000 0.785 141 G HN 0.774 nan 8.290 nan 0.000 0.483 142 S N -0.628 115.233 115.700 0.267 0.000 2.558 142 S HA 0.024 4.494 4.470 -0.000 0.000 0.288 142 S C 0.896 175.734 174.600 0.397 0.000 1.318 142 S CA 0.016 58.410 58.200 0.324 0.000 1.056 142 S CB 0.221 63.634 63.200 0.355 0.000 0.853 142 S HN 0.572 nan 8.310 nan 0.000 0.505 143 W N 3.457 124.831 121.300 0.123 0.000 2.576 143 W HA -0.029 4.631 4.660 -0.000 0.000 0.275 143 W C 1.558 178.049 176.519 -0.047 0.000 1.241 143 W CA 1.233 58.596 57.345 0.030 0.000 1.328 143 W CB -0.207 29.255 29.460 0.004 0.000 1.092 143 W HN 0.930 nan 8.180 nan 0.000 0.586 144 T N -3.797 110.810 114.554 0.088 0.000 2.975 144 T HA 0.162 4.512 4.350 -0.000 0.000 0.257 144 T C -0.352 174.287 174.700 -0.101 0.000 1.003 144 T CA -0.003 62.040 62.100 -0.094 0.000 0.932 144 T CB -0.142 68.624 68.868 -0.169 0.000 1.087 144 T HN -0.071 nan 8.240 nan 0.000 0.512 145 H N 2.780 121.977 119.070 0.212 0.000 2.488 145 H HA 0.445 5.001 4.556 -0.000 0.000 0.322 145 H C 0.542 175.908 175.328 0.063 0.000 1.078 145 H CA -0.919 55.159 56.048 0.051 0.000 1.260 145 H CB 0.724 30.510 29.762 0.040 0.000 1.425 145 H HN 0.449 nan 8.280 nan 0.000 0.471 146 H N 0.148 119.222 119.070 0.006 0.000 2.509 146 H HA 0.088 4.644 4.556 -0.000 0.000 0.360 146 H C 0.895 176.139 175.328 -0.139 0.000 1.398 146 H CA -0.077 55.699 56.048 -0.454 0.000 1.429 146 H CB 0.844 30.191 29.762 -0.692 0.000 1.611 146 H HN 0.691 nan 8.280 nan 0.000 0.606 147 S N 0.427 116.173 115.700 0.076 0.000 2.440 147 S HA -0.214 4.255 4.470 -0.000 0.000 0.240 147 S C 1.676 176.350 174.600 0.124 0.000 1.014 147 S CA 1.281 59.533 58.200 0.086 0.000 0.980 147 S CB -0.453 62.761 63.200 0.023 0.000 0.775 147 S HN 0.649 nan 8.310 nan 0.000 0.499 148 R N 0.954 121.618 120.500 0.272 0.000 2.240 148 R HA 0.161 4.501 4.340 -0.000 0.000 0.203 148 R C 1.994 178.369 176.300 0.125 0.000 1.011 148 R CA 1.181 57.394 56.100 0.188 0.000 1.007 148 R CB -0.057 30.354 30.300 0.185 0.000 0.911 148 R HN 0.663 nan 8.270 nan 0.000 0.468 149 E N -0.195 120.053 120.200 0.081 0.000 2.288 149 E HA 0.205 4.555 4.350 -0.000 0.000 0.200 149 E C 0.290 176.844 176.600 -0.076 0.000 0.880 149 E CA 0.314 56.679 56.400 -0.059 0.000 0.971 149 E CB 0.809 30.427 29.700 -0.137 0.000 0.954 149 E HN 0.068 nan 8.360 nan 0.000 0.489 150 I N 1.493 122.066 120.570 0.005 0.000 2.545 150 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 150 I C -0.881 175.290 176.117 0.091 0.000 1.040 150 I CA -0.794 60.533 61.300 0.046 0.000 1.068 150 I CB 2.208 40.276 38.000 0.113 0.000 1.251 150 I HN -0.027 nan 8.210 nan 0.000 0.424 151 S N 5.530 121.282 115.700 0.088 0.000 2.557 151 S HA 0.761 5.230 4.470 -0.000 0.000 0.291 151 S C -0.712 173.951 174.600 0.105 0.000 1.116 151 S CA -0.715 57.541 58.200 0.094 0.000 0.992 151 S CB 1.765 65.007 63.200 0.071 0.000 1.028 151 S HN 0.487 nan 8.310 nan 0.000 0.484 152 V N -0.452 119.527 119.914 0.108 0.000 2.547 152 V HA 0.803 4.922 4.120 -0.000 0.000 0.299 152 V C -1.110 175.036 176.094 0.087 0.000 1.040 152 V CA -0.503 61.859 62.300 0.104 0.000 0.913 152 V CB 1.498 33.381 31.823 0.100 0.000 0.992 152 V HN 0.965 nan 8.190 nan 0.000 0.449 153 D N 3.691 124.141 120.400 0.084 0.000 2.857 153 D HA 0.487 5.127 4.640 -0.000 0.000 0.227 153 D C -2.959 173.380 176.300 0.064 0.000 1.192 153 D CA -0.998 53.043 54.000 0.069 0.000 0.857 153 D CB 2.971 43.811 40.800 0.068 0.000 1.645 153 D HN 0.385 nan 8.370 nan 0.000 0.482 154 P HA 0.217 nan 4.420 nan 0.000 0.286 154 P C 0.035 177.365 177.300 0.051 0.000 1.293 154 P CA 0.109 63.237 63.100 0.046 0.000 0.770 154 P CB 0.738 32.461 31.700 0.037 0.000 1.206 155 T N -5.507 109.077 114.554 0.049 0.000 2.572 155 T HA 0.262 4.612 4.350 -0.000 0.000 0.274 155 T C -0.552 174.177 174.700 0.048 0.000 0.949 155 T CA -0.635 61.496 62.100 0.052 0.000 1.126 155 T CB -0.776 68.129 68.868 0.062 0.000 1.478 155 T HN 0.168 nan 8.240 nan 0.000 0.492 156 T N 2.155 116.740 114.554 0.052 0.000 2.341 156 T HA -0.031 4.319 4.350 -0.000 0.000 0.216 156 T C 0.916 175.645 174.700 0.047 0.000 1.109 156 T CA 0.899 63.030 62.100 0.051 0.000 1.555 156 T CB -0.556 68.350 68.868 0.063 0.000 1.075 156 T HN 0.625 nan 8.240 nan 0.000 0.466 157 E N 2.141 122.363 120.200 0.036 0.000 2.442 157 E HA -0.050 4.299 4.350 -0.000 0.000 0.195 157 E C 1.786 178.400 176.600 0.023 0.000 1.030 157 E CA -0.091 56.327 56.400 0.029 0.000 0.869 157 E CB 0.173 29.887 29.700 0.022 0.000 0.857 157 E HN 0.514 nan 8.360 nan 0.000 0.505 158 N N 1.744 120.458 118.700 0.023 0.000 2.030 158 N HA -0.112 4.628 4.740 -0.000 0.000 0.194 158 N C 0.516 176.033 175.510 0.012 0.000 1.074 158 N CA 1.198 54.257 53.050 0.015 0.000 0.860 158 N CB -0.885 37.612 38.487 0.017 0.000 1.055 158 N HN 0.056 nan 8.380 nan 0.000 0.429 159 S N 1.730 117.441 115.700 0.018 0.000 4.263 159 S HA -0.214 4.256 4.470 -0.000 0.000 0.508 159 S C -0.045 174.544 174.600 -0.018 0.000 1.062 159 S CA -0.101 58.102 58.200 0.006 0.000 0.854 159 S CB -0.527 62.701 63.200 0.047 0.000 0.878 159 S HN 0.420 nan 8.310 nan 0.000 0.448 160 D N 1.838 122.206 120.400 -0.053 0.000 2.520 160 D HA 0.034 4.674 4.640 -0.000 0.000 0.243 160 D C 0.724 176.989 176.300 -0.057 0.000 1.160 160 D CA -0.018 53.946 54.000 -0.060 0.000 0.877 160 D CB 0.314 41.065 40.800 -0.082 0.000 1.150 160 D HN 0.464 nan 8.370 nan 0.000 0.494 161 D N 1.862 122.243 120.400 -0.032 0.000 2.362 161 D HA -0.149 4.491 4.640 -0.000 0.000 0.215 161 D C 0.847 177.137 176.300 -0.016 0.000 0.978 161 D CA 1.258 55.252 54.000 -0.010 0.000 0.921 161 D CB -0.018 40.767 40.800 -0.025 0.000 0.895 161 D HN 0.408 nan 8.370 nan 0.000 0.494 162 S N -1.061 114.610 115.700 -0.048 0.000 2.902 162 S HA 0.090 4.560 4.470 -0.000 0.000 0.250 162 S C 0.984 175.572 174.600 -0.021 0.000 1.046 162 S CA -0.617 57.580 58.200 -0.006 0.000 1.069 162 S CB -0.045 63.112 63.200 -0.070 0.000 0.967 162 S HN 0.267 nan 8.310 nan 0.000 0.530 163 E N 0.248 120.346 120.200 -0.169 0.000 2.418 163 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 163 E C 0.342 176.705 176.600 -0.396 0.000 1.026 163 E CA 0.629 56.843 56.400 -0.311 0.000 0.862 163 E CB -0.318 29.108 29.700 -0.456 0.000 0.799 163 E HN 0.689 nan 8.360 nan 0.000 0.518 164 Y N -0.776 119.500 120.300 -0.040 0.000 2.445 164 Y HA 0.269 4.818 4.550 -0.001 0.000 0.247 164 Y C 0.183 176.019 175.900 -0.107 0.000 1.129 164 Y CA -1.302 56.700 58.100 -0.163 0.000 1.251 164 Y CB 0.140 38.304 38.460 -0.493 0.000 1.176 164 Y HN -0.007 nan 8.280 nan 0.000 0.522 165 F N 1.238 121.172 119.950 -0.027 0.000 2.563 165 F HA 0.187 4.714 4.527 -0.000 0.000 0.363 165 F C 1.062 176.853 175.800 -0.015 0.000 1.123 165 F CA -0.267 57.725 58.000 -0.013 0.000 1.307 165 F CB 0.635 39.633 39.000 -0.003 0.000 1.115 165 F HN -0.197 nan 8.300 nan 0.000 0.592 166 S N 3.813 119.130 115.700 -0.639 0.000 2.564 166 S HA 0.082 4.552 4.470 -0.000 0.000 0.278 166 S C 0.872 175.293 174.600 -0.299 0.000 1.333 166 S CA -0.308 57.668 58.200 -0.374 0.000 1.048 166 S CB 0.741 63.742 63.200 -0.333 0.000 0.900 166 S HN 0.782 nan 8.310 nan 0.000 0.505 167 Q N 3.269 122.879 119.800 -0.317 0.000 2.331 167 Q HA -0.028 4.312 4.340 -0.000 0.000 0.203 167 Q C 0.346 176.089 176.000 -0.428 0.000 0.944 167 Q CA 1.071 56.649 55.803 -0.375 0.000 0.892 167 Q CB -0.303 28.103 28.738 -0.553 0.000 0.983 167 Q HN 0.893 nan 8.270 nan 0.000 0.482 168 Y N 1.451 121.745 120.300 -0.010 0.000 2.490 168 Y HA 0.231 4.780 4.550 -0.000 0.000 0.281 168 Y C 1.005 176.910 175.900 0.009 0.000 1.174 168 Y CA -0.270 57.830 58.100 -0.000 0.000 1.295 168 Y CB 0.234 38.688 38.460 -0.009 0.000 1.062 168 Y HN 0.011 nan 8.280 nan 0.000 0.522 169 S N 0.801 116.541 115.700 0.067 0.000 2.560 169 S HA 0.007 4.476 4.470 -0.000 0.000 0.284 169 S C 1.565 176.270 174.600 0.175 0.000 1.327 169 S CA -0.444 57.831 58.200 0.126 0.000 1.055 169 S CB 0.719 63.971 63.200 0.086 0.000 0.868 169 S HN 0.520 nan 8.310 nan 0.000 0.506 170 R N 1.884 122.488 120.500 0.173 0.000 2.285 170 R HA 0.087 4.427 4.340 -0.000 0.000 0.213 170 R C -0.446 175.640 176.300 -0.358 0.000 1.068 170 R CA 0.978 56.999 56.100 -0.131 0.000 1.004 170 R CB 0.016 30.157 30.300 -0.265 0.000 0.873 170 R HN 0.603 nan 8.270 nan 0.000 0.467 171 F N -0.761 119.322 119.950 0.222 0.000 2.661 171 F HA 0.367 4.894 4.527 -0.001 0.000 0.347 171 F C -0.200 175.773 175.800 0.288 0.000 1.086 171 F CA -1.222 56.934 58.000 0.260 0.000 1.016 171 F CB 1.047 40.269 39.000 0.369 0.000 1.368 171 F HN -0.083 nan 8.300 nan 0.000 0.505 172 E N -0.084 120.340 120.200 0.373 0.000 2.383 172 E HA 0.614 4.964 4.350 -0.000 0.000 0.275 172 E C -1.778 174.777 176.600 -0.076 0.000 0.918 172 E CA -0.789 55.675 56.400 0.106 0.000 0.764 172 E CB 2.501 32.244 29.700 0.071 0.000 1.252 172 E HN 0.504 nan 8.360 nan 0.000 0.449 173 I N 3.055 123.419 120.570 -0.343 0.000 2.331 173 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 173 I C 0.918 176.935 176.117 -0.166 0.000 0.998 173 I CA -0.573 60.539 61.300 -0.314 0.000 1.267 173 I CB 1.066 38.745 38.000 -0.535 0.000 1.386 173 I HN 0.571 nan 8.210 nan 0.000 0.476 174 L N 3.738 124.898 121.223 -0.104 0.000 2.130 174 L HA 0.217 4.557 4.340 -0.000 0.000 0.200 174 L C 0.277 177.098 176.870 -0.081 0.000 1.075 174 L CA 0.903 55.695 54.840 -0.080 0.000 0.768 174 L CB -0.089 41.931 42.059 -0.065 0.000 0.933 174 L HN 0.616 nan 8.230 nan 0.000 0.451 175 D N -2.052 118.297 120.400 -0.085 0.000 2.623 175 D HA 0.473 5.113 4.640 -0.000 0.000 0.241 175 D C -1.546 174.706 176.300 -0.079 0.000 1.241 175 D CA -0.244 53.714 54.000 -0.071 0.000 0.788 175 D CB 2.544 43.315 40.800 -0.049 0.000 1.413 175 D HN -0.262 nan 8.370 nan 0.000 0.429 176 V N 1.594 121.478 119.914 -0.050 0.000 2.623 176 V HA 0.736 4.856 4.120 -0.000 0.000 0.304 176 V C -0.413 175.684 176.094 0.004 0.000 1.054 176 V CA -0.567 61.717 62.300 -0.027 0.000 0.882 176 V CB 1.701 33.542 31.823 0.031 0.000 1.002 176 V HN 0.786 nan 8.190 nan 0.000 0.424 177 T N 1.760 116.317 114.554 0.004 0.000 2.909 177 T HA 0.753 5.103 4.350 -0.000 0.000 0.299 177 T C -1.117 173.593 174.700 0.016 0.000 1.073 177 T CA -0.914 61.192 62.100 0.011 0.000 0.999 177 T CB 2.238 71.106 68.868 0.002 0.000 1.098 177 T HN 0.578 nan 8.240 nan 0.000 0.477 178 Q N 1.356 121.168 119.800 0.020 0.000 2.321 178 Q HA 0.536 4.876 4.340 -0.000 0.000 0.270 178 Q C -1.346 174.666 176.000 0.020 0.000 1.032 178 Q CA -0.958 54.856 55.803 0.018 0.000 0.784 178 Q CB 2.847 31.598 28.738 0.021 0.000 1.264 178 Q HN 0.608 nan 8.270 nan 0.000 0.448 179 K N 2.110 122.523 120.400 0.021 0.000 2.579 179 K HA 0.259 4.578 4.320 -0.000 0.000 0.250 179 K C -0.892 175.728 176.600 0.034 0.000 0.952 179 K CA -0.910 55.393 56.287 0.026 0.000 0.857 179 K CB 1.634 34.148 32.500 0.023 0.000 1.123 179 K HN 0.440 nan 8.250 nan 0.000 0.433 180 K N 1.857 122.280 120.400 0.039 0.000 2.276 180 K HA 0.209 4.529 4.320 -0.000 0.000 0.259 180 K C -0.277 176.358 176.600 0.058 0.000 1.001 180 K CA 0.100 56.418 56.287 0.052 0.000 0.927 180 K CB 0.457 32.990 32.500 0.055 0.000 0.969 180 K HN 0.364 nan 8.250 nan 0.000 0.490 181 N N -0.210 118.538 118.700 0.079 0.000 2.761 181 N HA 0.406 5.146 4.740 -0.000 0.000 0.283 181 N C -1.428 174.141 175.510 0.098 0.000 1.377 181 N CA -0.944 52.156 53.050 0.083 0.000 0.791 181 N CB 1.977 40.524 38.487 0.100 0.000 1.540 181 N HN 0.612 nan 8.380 nan 0.000 0.539 182 S N 0.434 116.183 115.700 0.081 0.000 2.680 182 S HA 0.453 4.923 4.470 -0.000 0.000 0.262 182 S C -1.554 173.068 174.600 0.037 0.000 1.138 182 S CA -0.526 57.723 58.200 0.081 0.000 1.072 182 S CB -0.035 63.194 63.200 0.048 0.000 1.097 182 S HN 0.245 nan 8.310 nan 0.000 0.468 183 V N 3.730 123.675 119.914 0.052 0.000 2.581 183 V HA 0.657 4.777 4.120 -0.000 0.000 0.303 183 V C 0.213 176.182 176.094 -0.207 0.000 1.041 183 V CA -0.637 61.563 62.300 -0.167 0.000 0.907 183 V CB 2.098 33.688 31.823 -0.389 0.000 0.994 183 V HN 0.779 nan 8.190 nan 0.000 0.442 184 T N 3.621 117.986 114.554 -0.314 0.000 2.779 184 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 184 T C -1.085 173.425 174.700 -0.316 0.000 0.987 184 T CA -0.140 61.874 62.100 -0.144 0.000 0.966 184 T CB 0.537 69.364 68.868 -0.068 0.000 0.933 184 T HN 0.429 nan 8.240 nan 0.000 0.442 185 Y N 0.989 121.319 120.300 0.048 0.000 2.387 185 Y HA 0.297 4.847 4.550 -0.000 0.000 0.336 185 Y C 1.921 177.815 175.900 -0.010 0.000 1.067 185 Y CA -1.163 56.932 58.100 -0.008 0.000 1.114 185 Y CB 1.227 39.644 38.460 -0.072 0.000 1.208 185 Y HN 0.727 nan 8.280 nan 0.000 0.458 186 S N -0.517 115.246 115.700 0.106 0.000 2.387 186 S HA -0.281 4.189 4.470 -0.000 0.000 0.230 186 S C 1.943 176.578 174.600 0.057 0.000 1.035 186 S CA 1.446 59.680 58.200 0.057 0.000 1.014 186 S CB -1.281 61.939 63.200 0.034 0.000 0.836 186 S HN 0.938 nan 8.310 nan 0.000 0.466 187 C N 1.112 120.449 119.300 0.062 0.000 2.425 187 C HA 0.199 4.658 4.460 -0.000 0.000 0.277 187 C C 1.250 176.252 174.990 0.019 0.000 1.280 187 C CA -0.849 58.173 59.018 0.008 0.000 1.744 187 C CB -1.930 25.771 27.740 -0.065 0.000 1.989 187 C HN 0.643 nan 8.230 nan 0.000 0.491 188 C N 0.836 120.184 119.300 0.080 0.000 2.364 188 C HA 0.468 4.927 4.460 -0.000 0.000 0.324 188 C C -0.923 174.171 174.990 0.173 0.000 1.234 188 C CA -0.779 58.316 59.018 0.128 0.000 1.417 188 C CB 0.908 28.726 27.740 0.130 0.000 2.101 188 C HN 0.268 nan 8.230 nan 0.000 0.466 189 P HA -0.179 nan 4.420 nan 0.000 0.216 189 P C 0.616 177.928 177.300 0.020 0.000 1.167 189 P CA 1.617 64.750 63.100 0.054 0.000 0.914 189 P CB 0.202 31.923 31.700 0.035 0.000 0.793 190 E N -0.887 119.309 120.200 -0.006 0.000 2.602 190 E HA 0.442 4.792 4.350 -0.000 0.000 0.255 190 E C -0.054 176.467 176.600 -0.131 0.000 1.268 190 E CA -0.589 55.705 56.400 -0.178 0.000 1.007 190 E CB 0.440 29.853 29.700 -0.477 0.000 1.208 190 E HN -0.030 nan 8.360 nan 0.000 0.584 191 A N 0.655 123.340 122.820 -0.225 0.000 2.306 191 A HA 0.484 4.803 4.320 -0.000 0.000 0.314 191 A C -1.368 176.089 177.584 -0.213 0.000 1.164 191 A CA -0.421 51.558 52.037 -0.097 0.000 0.822 191 A CB 0.205 19.171 19.000 -0.058 0.000 1.130 191 A HN 0.493 nan 8.150 nan 0.000 0.496 192 Y N 1.364 121.801 120.300 0.228 0.000 2.376 192 Y HA 0.285 4.834 4.550 -0.000 0.000 0.326 192 Y C 0.467 176.527 175.900 0.266 0.000 0.970 192 Y CA -0.363 57.898 58.100 0.268 0.000 1.248 192 Y CB 1.143 39.776 38.460 0.289 0.000 1.117 192 Y HN 0.736 nan 8.280 nan 0.000 0.476 193 E N 2.578 122.950 120.200 0.287 0.000 2.404 193 E HA 0.245 4.595 4.350 -0.000 0.000 0.261 193 E C -0.879 175.882 176.600 0.269 0.000 1.074 193 E CA 0.130 56.667 56.400 0.229 0.000 0.917 193 E CB 0.653 30.445 29.700 0.153 0.000 0.965 193 E HN 0.694 nan 8.360 nan 0.000 0.433 194 D N -1.572 118.952 120.400 0.207 0.000 2.663 194 D HA 0.269 4.909 4.640 -0.000 0.000 0.233 194 D C -1.545 174.805 176.300 0.083 0.000 1.240 194 D CA -0.723 53.363 54.000 0.143 0.000 0.774 194 D CB 0.783 41.709 40.800 0.211 0.000 1.443 194 D HN 0.136 nan 8.370 nan 0.000 0.441 195 V N 0.673 120.599 119.914 0.021 0.000 2.394 195 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 195 V C -0.126 175.964 176.094 -0.008 0.000 1.031 195 V CA -0.585 61.724 62.300 0.016 0.000 0.881 195 V CB 1.255 33.082 31.823 0.007 0.000 0.982 195 V HN 0.641 nan 8.190 nan 0.000 0.451 196 E N 4.001 124.210 120.200 0.014 0.000 2.134 196 E HA 0.541 4.890 4.350 -0.000 0.000 0.278 196 E C -1.498 175.098 176.600 -0.006 0.000 0.959 196 E CA -0.450 55.955 56.400 0.009 0.000 0.783 196 E CB 1.760 31.483 29.700 0.038 0.000 1.095 196 E HN 0.488 nan 8.360 nan 0.000 0.399 197 V N 3.689 123.584 119.914 -0.030 0.000 2.384 197 V HA 0.258 4.377 4.120 -0.000 0.000 0.287 197 V C -0.299 175.779 176.094 -0.027 0.000 1.020 197 V CA -0.690 61.599 62.300 -0.018 0.000 0.850 197 V CB 1.713 33.523 31.823 -0.023 0.000 0.987 197 V HN 0.624 nan 8.190 nan 0.000 0.436 198 S N 5.330 121.017 115.700 -0.021 0.000 2.422 198 S HA 0.534 5.004 4.470 -0.000 0.000 0.308 198 S C -0.468 174.079 174.600 -0.088 0.000 1.097 198 S CA -0.339 57.835 58.200 -0.044 0.000 1.099 198 S CB 1.028 64.214 63.200 -0.024 0.000 0.976 198 S HN 0.580 nan 8.310 nan 0.000 0.471 199 L N 4.932 126.060 121.223 -0.157 0.000 2.272 199 L HA 0.498 4.837 4.340 -0.000 0.000 0.284 199 L C -0.391 176.447 176.870 -0.053 0.000 1.045 199 L CA -0.321 54.343 54.840 -0.292 0.000 0.842 199 L CB 0.288 41.938 42.059 -0.681 0.000 1.224 199 L HN 0.503 nan 8.230 nan 0.000 0.430 200 N N 5.098 123.770 118.700 -0.046 0.000 2.439 200 N HA 0.509 5.249 4.740 -0.000 0.000 0.249 200 N C -1.058 174.485 175.510 0.056 0.000 1.003 200 N CA -0.292 52.763 53.050 0.008 0.000 0.942 200 N CB 0.322 38.782 38.487 -0.045 0.000 1.115 200 N HN 0.420 nan 8.380 nan 0.000 0.505 201 F N 1.073 120.916 119.950 -0.179 0.000 2.726 201 F HA 0.756 5.283 4.527 -0.000 0.000 0.324 201 F C -0.818 174.951 175.800 -0.053 0.000 1.140 201 F CA -1.331 56.576 58.000 -0.156 0.000 0.964 201 F CB 1.058 39.929 39.000 -0.214 0.000 1.399 201 F HN 0.454 nan 8.300 nan 0.000 0.491 202 R N 0.580 120.987 120.500 -0.155 0.000 2.712 202 R HA 0.403 4.743 4.340 -0.000 0.000 0.272 202 R C -1.770 174.628 176.300 0.163 0.000 1.032 202 R CA -1.169 54.827 56.100 -0.175 0.000 0.874 202 R CB 1.701 31.924 30.300 -0.129 0.000 1.256 202 R HN 0.854 nan 8.270 nan 0.000 0.468 203 K N 2.064 122.547 120.400 0.139 0.000 2.401 203 K HA 0.084 4.404 4.320 -0.000 0.000 0.278 203 K C -0.623 175.958 176.600 -0.033 0.000 1.018 203 K CA -0.076 56.215 56.287 0.006 0.000 0.981 203 K CB 0.679 33.123 32.500 -0.093 0.000 0.933 203 K HN 0.489 nan 8.250 nan 0.000 0.477 204 K N 1.888 122.248 120.400 -0.067 0.000 2.448 204 K HA 0.026 4.346 4.320 -0.000 0.000 0.278 204 K C 0.373 176.945 176.600 -0.047 0.000 1.009 204 K CA 0.013 56.283 56.287 -0.029 0.000 0.995 204 K CB 0.813 33.302 32.500 -0.018 0.000 0.917 204 K HN 0.765 nan 8.250 nan 0.000 0.481 205 G N 0.000 108.782 108.800 -0.030 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925