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 1ux2_1_E DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.325 176.600 -0.459 0.000 1.382 0 E CA 0.000 56.181 56.400 -0.366 0.000 0.976 0 E CB 0.000 29.448 29.700 -0.420 0.000 0.812 1 F N 3.434 123.420 119.950 0.060 0.000 2.460 1 F HA 0.271 4.798 4.527 0.000 0.000 0.341 1 F C 0.045 175.835 175.800 -0.017 0.000 1.130 1 F CA -1.162 56.840 58.000 0.003 0.000 0.962 1 F CB 1.048 40.026 39.000 -0.036 0.000 1.171 1 F HN 0.018 nan 8.300 nan 0.000 0.436 2 D N 1.473 121.950 120.400 0.130 0.000 2.414 2 D HA 0.212 4.852 4.640 0.000 0.000 0.251 2 D C 1.102 177.406 176.300 0.007 0.000 1.252 2 D CA -0.551 53.485 54.000 0.060 0.000 0.999 2 D CB 0.693 41.511 40.800 0.028 0.000 1.093 2 D HN 0.462 nan 8.370 nan 0.000 0.515 3 R N -0.284 120.204 120.500 -0.019 0.000 2.105 3 R HA -0.108 4.232 4.340 0.000 0.000 0.239 3 R C 2.093 178.346 176.300 -0.078 0.000 1.135 3 R CA 1.565 57.623 56.100 -0.070 0.000 0.967 3 R CB -0.572 29.704 30.300 -0.039 0.000 0.861 3 R HN 0.595 nan 8.270 nan 0.000 0.442 4 A N 1.437 124.233 122.820 -0.040 0.000 1.902 4 A HA -0.193 4.127 4.320 0.000 0.000 0.217 4 A C 1.505 179.079 177.584 -0.017 0.000 1.181 4 A CA 1.764 53.782 52.037 -0.030 0.000 0.623 4 A CB -0.309 18.673 19.000 -0.031 0.000 0.818 4 A HN 0.166 nan 8.150 nan 0.000 0.443 5 D N 0.056 120.448 120.400 -0.014 0.000 2.117 5 D HA -0.099 4.541 4.640 0.000 0.000 0.198 5 D C 1.866 178.107 176.300 -0.098 0.000 0.982 5 D CA 1.165 55.176 54.000 0.018 0.000 0.828 5 D CB -0.366 40.510 40.800 0.127 0.000 0.967 5 D HN 0.528 nan 8.370 nan 0.000 0.464 6 I N 0.426 120.836 120.570 -0.267 0.000 2.179 6 I HA -0.239 3.931 4.170 0.000 0.000 0.242 6 I C 2.387 178.285 176.117 -0.365 0.000 1.088 6 I CA 0.757 61.728 61.300 -0.549 0.000 1.357 6 I CB -0.135 37.330 38.000 -0.891 0.000 1.051 6 I HN -0.051 nan 8.210 nan 0.000 0.409 7 L N -0.817 120.276 121.223 -0.216 0.000 2.093 7 L HA -0.231 4.109 4.340 0.000 0.000 0.208 7 L C 2.609 179.446 176.870 -0.056 0.000 1.085 7 L CA 1.260 56.023 54.840 -0.128 0.000 0.755 7 L CB -0.648 41.364 42.059 -0.078 0.000 0.904 7 L HN 0.222 nan 8.230 nan 0.000 0.435 8 Y N 1.206 121.427 120.300 -0.130 0.000 2.128 8 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 8 Y C 2.474 178.312 175.900 -0.103 0.000 1.154 8 Y CA 1.825 59.868 58.100 -0.095 0.000 1.149 8 Y CB -0.254 38.161 38.460 -0.075 0.000 0.976 8 Y HN 0.228 nan 8.280 nan 0.000 0.505 9 N N 0.584 119.199 118.700 -0.140 0.000 2.104 9 N HA -0.203 4.537 4.740 0.000 0.000 0.190 9 N C 2.009 177.390 175.510 -0.215 0.000 1.024 9 N CA 2.012 54.926 53.050 -0.227 0.000 0.853 9 N CB -0.583 37.778 38.487 -0.209 0.000 1.008 9 N HN 0.461 nan 8.380 nan 0.000 0.424 10 I N 0.800 121.263 120.570 -0.178 0.000 2.179 10 I HA -0.221 3.949 4.170 0.000 0.000 0.242 10 I C 2.651 178.701 176.117 -0.113 0.000 1.088 10 I CA 0.934 62.165 61.300 -0.115 0.000 1.357 10 I CB -0.158 37.786 38.000 -0.093 0.000 1.051 10 I HN 0.111 nan 8.210 nan 0.000 0.409 11 R N 0.581 120.997 120.500 -0.139 0.000 2.120 11 R HA -0.168 4.172 4.340 0.000 0.000 0.234 11 R C 2.098 178.297 176.300 -0.167 0.000 1.123 11 R CA 1.288 57.313 56.100 -0.125 0.000 0.975 11 R CB -0.015 30.223 30.300 -0.102 0.000 0.866 11 R HN 0.413 nan 8.270 nan 0.000 0.446 12 Q N -0.867 118.764 119.800 -0.282 0.000 2.311 12 Q HA -0.033 4.307 4.340 0.000 0.000 0.203 12 Q C 1.502 177.403 176.000 -0.165 0.000 0.954 12 Q CA 1.732 57.365 55.803 -0.283 0.000 0.885 12 Q CB 0.567 29.010 28.738 -0.492 0.000 0.963 12 Q HN 0.518 nan 8.270 nan 0.000 0.471 13 T N -4.814 109.661 114.554 -0.132 0.000 2.986 13 T HA 0.151 4.501 4.350 0.000 0.000 0.264 13 T C 0.802 175.480 174.700 -0.037 0.000 0.964 13 T CA -0.057 61.997 62.100 -0.077 0.000 0.895 13 T CB 0.281 69.105 68.868 -0.073 0.000 1.163 13 T HN -0.008 nan 8.240 nan 0.000 0.517 14 S N 1.586 117.269 115.700 -0.029 0.000 2.533 14 S HA 0.380 4.850 4.470 0.000 0.000 0.282 14 S C -0.127 174.488 174.600 0.025 0.000 1.304 14 S CA -0.572 57.637 58.200 0.015 0.000 1.063 14 S CB 0.132 63.349 63.200 0.030 0.000 0.881 14 S HN 0.442 nan 8.310 nan 0.000 0.493 15 R N 5.177 125.705 120.500 0.048 0.000 2.278 15 R HA 0.315 4.655 4.340 0.000 0.000 0.322 15 R C -1.940 174.430 176.300 0.117 0.000 1.058 15 R CA -1.848 54.285 56.100 0.055 0.000 0.991 15 R CB 0.996 31.315 30.300 0.031 0.000 1.140 15 R HN 0.488 nan 8.270 nan 0.000 0.518 16 P HA -0.084 nan 4.420 nan 0.000 0.226 16 P C -0.085 177.370 177.300 0.257 0.000 1.153 16 P CA 0.919 64.127 63.100 0.180 0.000 0.777 16 P CB 0.403 32.155 31.700 0.086 0.000 0.794 17 D N -1.198 119.321 120.400 0.198 0.000 2.339 17 D HA 0.046 4.686 4.640 0.000 0.000 0.217 17 D C 0.151 176.600 176.300 0.248 0.000 1.050 17 D CA 0.398 54.531 54.000 0.221 0.000 0.856 17 D CB 0.442 41.316 40.800 0.123 0.000 0.922 17 D HN 0.057 nan 8.370 nan 0.000 0.518 18 V N 2.397 122.412 119.914 0.168 0.000 2.328 18 V HA 0.227 4.347 4.120 0.000 0.000 0.278 18 V C 0.432 176.278 176.094 -0.413 0.000 1.021 18 V CA -1.027 61.251 62.300 -0.037 0.000 0.838 18 V CB 1.980 33.777 31.823 -0.043 0.000 0.999 18 V HN 0.015 nan 8.190 nan 0.000 0.447 19 I N 8.188 128.385 120.570 -0.623 0.000 2.668 19 I HA 0.185 4.355 4.170 0.000 0.000 0.285 19 I C -1.374 174.237 176.117 -0.842 0.000 1.168 19 I CA -1.237 59.277 61.300 -1.310 0.000 1.424 19 I CB 1.413 38.901 38.000 -0.854 0.000 1.377 19 I HN 0.487 nan 8.210 nan 0.000 0.560 20 P HA 0.081 nan 4.420 nan 0.000 0.220 20 P C -0.366 176.751 177.300 -0.306 0.000 1.778 20 P CA -0.359 62.497 63.100 -0.407 0.000 0.912 20 P CB -1.003 30.551 31.700 -0.244 0.000 1.861 21 T N -1.524 112.845 114.554 -0.309 0.000 2.930 21 T HA 0.251 4.602 4.350 0.000 0.000 0.306 21 T C -0.059 174.567 174.700 -0.123 0.000 1.045 21 T CA -0.285 61.697 62.100 -0.197 0.000 1.134 21 T CB 1.029 69.790 68.868 -0.179 0.000 0.961 21 T HN 0.163 nan 8.240 nan 0.000 0.545 22 Q N 1.012 120.761 119.800 -0.085 0.000 2.323 22 Q HA 0.457 4.798 4.340 0.000 0.000 0.271 22 Q C 0.031 176.006 176.000 -0.040 0.000 1.048 22 Q CA -0.751 55.019 55.803 -0.056 0.000 0.792 22 Q CB 1.173 29.884 28.738 -0.044 0.000 1.280 22 Q HN 0.763 nan 8.270 nan 0.000 0.441 23 R N 2.605 123.086 120.500 -0.032 0.000 4.000 23 R HA -0.261 4.079 4.340 0.000 0.000 0.348 23 R C -0.689 175.598 176.300 -0.022 0.000 1.204 23 R CA 0.923 57.009 56.100 -0.023 0.000 0.987 23 R CB -1.444 28.846 30.300 -0.017 0.000 1.446 23 R HN 1.017 nan 8.270 nan 0.000 0.555 24 D N -1.020 119.362 120.400 -0.030 0.000 3.068 24 D HA -0.153 4.487 4.640 0.000 0.000 0.218 24 D C -0.492 175.794 176.300 -0.022 0.000 1.145 24 D CA 1.546 55.530 54.000 -0.026 0.000 0.896 24 D CB -0.194 40.598 40.800 -0.014 0.000 1.105 24 D HN 0.438 nan 8.370 nan 0.000 0.423 25 R N 0.496 120.979 120.500 -0.028 0.000 2.500 25 R HA 0.537 4.877 4.340 0.000 0.000 0.277 25 R C -2.144 174.133 176.300 -0.037 0.000 1.026 25 R CA -1.551 54.536 56.100 -0.022 0.000 1.058 25 R CB 0.528 30.819 30.300 -0.016 0.000 1.078 25 R HN 0.071 nan 8.270 nan 0.000 0.509 26 P HA -0.003 nan 4.420 nan 0.000 0.269 26 P C -0.250 177.026 177.300 -0.041 0.000 1.209 26 P CA -0.199 62.876 63.100 -0.041 0.000 0.776 26 P CB 0.525 32.219 31.700 -0.009 0.000 0.876 27 V N 2.021 121.891 119.914 -0.075 0.000 2.521 27 V HA 0.184 4.305 4.120 0.000 0.000 0.286 27 V C 1.089 177.211 176.094 0.048 0.000 1.034 27 V CA -0.092 62.189 62.300 -0.033 0.000 1.045 27 V CB -0.038 31.721 31.823 -0.106 0.000 0.974 27 V HN 0.686 nan 8.190 nan 0.000 0.480 28 A N 6.015 128.889 122.820 0.089 0.000 2.343 28 A HA 0.574 4.894 4.320 0.000 0.000 0.305 28 A C -0.288 177.406 177.584 0.184 0.000 1.308 28 A CA -0.301 51.803 52.037 0.111 0.000 0.949 28 A CB 0.103 19.157 19.000 0.089 0.000 1.148 28 A HN 0.673 nan 8.150 nan 0.000 0.545 29 V N 3.262 123.282 119.914 0.177 0.000 2.370 29 V HA 0.287 4.407 4.120 0.000 0.000 0.279 29 V C 0.475 176.677 176.094 0.181 0.000 1.029 29 V CA -0.298 62.139 62.300 0.228 0.000 0.870 29 V CB 1.384 33.307 31.823 0.167 0.000 0.984 29 V HN 0.832 nan 8.190 nan 0.000 0.451 30 S N 4.046 119.867 115.700 0.202 0.000 2.499 30 S HA 0.625 5.095 4.470 0.000 0.000 0.279 30 S C -0.257 174.431 174.600 0.147 0.000 1.219 30 S CA -0.453 57.835 58.200 0.146 0.000 1.062 30 S CB 1.381 64.657 63.200 0.127 0.000 0.978 30 S HN 0.496 nan 8.310 nan 0.000 0.489 31 V N 2.761 122.736 119.914 0.103 0.000 2.531 31 V HA 0.700 4.820 4.120 0.000 0.000 0.301 31 V C -0.204 175.921 176.094 0.052 0.000 1.034 31 V CA -0.561 61.789 62.300 0.083 0.000 0.865 31 V CB 1.878 33.736 31.823 0.059 0.000 0.995 31 V HN 0.765 nan 8.190 nan 0.000 0.424 32 S N 4.787 120.517 115.700 0.051 0.000 2.619 32 S HA 0.701 5.171 4.470 0.000 0.000 0.280 32 S C -1.096 173.503 174.600 -0.002 0.000 1.150 32 S CA -0.540 57.676 58.200 0.026 0.000 0.978 32 S CB 0.934 64.170 63.200 0.060 0.000 1.041 32 S HN 0.598 nan 8.310 nan 0.000 0.485 33 L N 4.640 125.795 121.223 -0.115 0.000 2.275 33 L HA 0.590 4.930 4.340 0.000 0.000 0.288 33 L C -0.203 176.486 176.870 -0.302 0.000 1.046 33 L CA -0.831 53.836 54.840 -0.287 0.000 0.805 33 L CB 1.010 42.636 42.059 -0.723 0.000 1.193 33 L HN 0.400 nan 8.230 nan 0.000 0.426 34 K N 4.106 124.399 120.400 -0.179 0.000 2.367 34 K HA 0.431 4.751 4.320 0.000 0.000 0.263 34 K C -0.780 175.684 176.600 -0.226 0.000 1.000 34 K CA -0.451 55.773 56.287 -0.104 0.000 0.891 34 K CB 1.349 33.912 32.500 0.105 0.000 1.117 34 K HN 0.195 nan 8.250 nan 0.000 0.443 35 F N 3.098 123.072 119.950 0.040 0.000 2.456 35 F HA 0.132 4.659 4.527 0.000 0.000 0.358 35 F C 1.704 177.612 175.800 0.180 0.000 1.095 35 F CA -0.327 57.747 58.000 0.123 0.000 1.216 35 F CB 0.551 39.592 39.000 0.067 0.000 1.125 35 F HN 0.345 nan 8.300 nan 0.000 0.549 36 I N 1.042 121.774 120.570 0.269 0.000 3.718 36 I HA 0.128 4.298 4.170 0.000 0.000 0.297 36 I C 0.327 176.345 176.117 -0.164 0.000 1.220 36 I CA 0.659 61.957 61.300 -0.004 0.000 1.381 36 I CB -0.362 37.540 38.000 -0.163 0.000 1.238 36 I HN 0.480 nan 8.210 nan 0.000 0.448 37 N N 0.230 118.956 118.700 0.043 0.000 2.504 37 N HA 0.441 5.181 4.740 0.000 0.000 0.268 37 N C -1.525 174.110 175.510 0.209 0.000 1.184 37 N CA -0.326 52.665 53.050 -0.098 0.000 0.875 37 N CB 2.871 41.297 38.487 -0.101 0.000 1.630 37 N HN -0.151 nan 8.380 nan 0.000 0.486 38 I N 3.195 123.899 120.570 0.224 0.000 2.382 38 I HA 0.294 4.464 4.170 0.000 0.000 0.285 38 I C 1.177 177.388 176.117 0.157 0.000 1.007 38 I CA -0.318 61.032 61.300 0.083 0.000 1.142 38 I CB 1.635 39.537 38.000 -0.163 0.000 1.289 38 I HN 0.433 nan 8.210 nan 0.000 0.453 39 L N 4.218 125.504 121.223 0.104 0.000 2.316 39 L HA 0.332 4.672 4.340 0.000 0.000 0.207 39 L C 0.663 177.651 176.870 0.196 0.000 1.070 39 L CA 0.681 55.613 54.840 0.153 0.000 0.820 39 L CB 0.265 42.382 42.059 0.097 0.000 0.992 39 L HN 0.579 nan 8.230 nan 0.000 0.466 40 E N -0.508 119.765 120.200 0.122 0.000 2.335 40 E HA 0.498 4.848 4.350 0.000 0.000 0.280 40 E C -1.779 174.853 176.600 0.053 0.000 0.918 40 E CA -0.322 56.162 56.400 0.140 0.000 0.765 40 E CB 3.046 32.807 29.700 0.102 0.000 1.218 40 E HN -0.277 nan 8.360 nan 0.000 0.425 41 V N 3.527 123.510 119.914 0.116 0.000 2.888 41 V HA 0.492 4.613 4.120 0.000 0.000 0.309 41 V C -1.012 175.162 176.094 0.132 0.000 1.114 41 V CA -0.853 61.494 62.300 0.078 0.000 0.940 41 V CB 2.227 34.058 31.823 0.015 0.000 1.021 41 V HN 0.628 nan 8.190 nan 0.000 0.426 42 N N 2.675 121.436 118.700 0.101 0.000 2.549 42 N HA 0.261 5.001 4.740 0.000 0.000 0.281 42 N C 0.432 175.986 175.510 0.075 0.000 1.084 42 N CA -0.297 52.805 53.050 0.088 0.000 0.862 42 N CB 2.218 40.746 38.487 0.069 0.000 1.333 42 N HN 0.823 nan 8.380 nan 0.000 0.523 43 E N 3.140 123.383 120.200 0.071 0.000 2.274 43 E HA -0.041 4.309 4.350 0.000 0.000 0.194 43 E C 1.342 177.965 176.600 0.039 0.000 0.996 43 E CA 0.628 57.058 56.400 0.050 0.000 0.840 43 E CB 0.376 30.101 29.700 0.041 0.000 0.772 43 E HN 0.574 nan 8.360 nan 0.000 0.491 44 I N 0.696 121.290 120.570 0.041 0.000 2.233 44 I HA -0.175 3.995 4.170 0.000 0.000 0.243 44 I C 2.644 178.781 176.117 0.033 0.000 1.093 44 I CA 1.606 62.926 61.300 0.033 0.000 1.380 44 I CB -1.586 36.432 38.000 0.031 0.000 1.067 44 I HN 0.190 nan 8.210 nan 0.000 0.413 45 T N -2.434 112.143 114.554 0.038 0.000 3.081 45 T HA 0.053 4.403 4.350 0.000 0.000 0.255 45 T C 0.778 175.504 174.700 0.044 0.000 1.113 45 T CA -0.048 62.075 62.100 0.038 0.000 1.082 45 T CB -0.278 68.612 68.868 0.037 0.000 0.939 45 T HN 0.246 nan 8.240 nan 0.000 0.506 46 N N 2.144 120.873 118.700 0.049 0.000 2.727 46 N HA -0.121 4.619 4.740 0.000 0.000 0.251 46 N C -1.110 174.443 175.510 0.072 0.000 1.040 46 N CA 0.786 53.870 53.050 0.058 0.000 0.712 46 N CB -1.182 37.335 38.487 0.050 0.000 0.912 46 N HN 0.768 nan 8.380 nan 0.000 0.545 47 E N -0.572 119.673 120.200 0.074 0.000 2.272 47 E HA 0.600 4.950 4.350 0.000 0.000 0.269 47 E C -0.191 176.458 176.600 0.081 0.000 0.877 47 E CA -0.988 55.459 56.400 0.079 0.000 0.755 47 E CB 2.398 32.132 29.700 0.056 0.000 1.192 47 E HN 0.140 nan 8.360 nan 0.000 0.422 48 V N -0.831 119.143 119.914 0.100 0.000 2.769 48 V HA 0.639 4.759 4.120 0.000 0.000 0.312 48 V C -0.892 175.259 176.094 0.095 0.000 1.061 48 V CA -0.814 61.524 62.300 0.063 0.000 0.931 48 V CB 2.118 33.934 31.823 -0.011 0.000 1.010 48 V HN 0.608 nan 8.190 nan 0.000 0.433 49 D N 1.945 122.377 120.400 0.053 0.000 2.408 49 D HA 0.728 5.368 4.640 0.000 0.000 0.243 49 D C -1.043 175.320 176.300 0.106 0.000 1.075 49 D CA -0.078 53.968 54.000 0.077 0.000 0.832 49 D CB 1.921 42.751 40.800 0.049 0.000 1.162 49 D HN 0.610 nan 8.370 nan 0.000 0.515 50 V N 2.857 122.898 119.914 0.213 0.000 3.049 50 V HA 0.488 4.608 4.120 0.000 0.000 0.309 50 V C -0.478 175.816 176.094 0.333 0.000 1.148 50 V CA -0.857 61.621 62.300 0.297 0.000 0.990 50 V CB 2.448 34.533 31.823 0.435 0.000 1.039 50 V HN 0.382 nan 8.190 nan 0.000 0.430 51 V N 4.170 124.267 119.914 0.305 0.000 2.448 51 V HA 0.694 4.814 4.120 0.000 0.000 0.295 51 V C -0.782 175.477 176.094 0.275 0.000 1.025 51 V CA -0.465 61.938 62.300 0.173 0.000 0.859 51 V CB 1.159 33.029 31.823 0.079 0.000 0.988 51 V HN 0.785 nan 8.190 nan 0.000 0.431 52 F N 1.779 121.785 119.950 0.094 0.000 2.613 52 F HA 0.813 5.340 4.527 0.000 0.000 0.310 52 F C -1.521 174.343 175.800 0.107 0.000 1.085 52 F CA -1.443 56.529 58.000 -0.046 0.000 0.945 52 F CB 1.292 40.117 39.000 -0.290 0.000 1.298 52 F HN 0.315 nan 8.300 nan 0.000 0.455 53 W N 2.481 123.798 121.300 0.028 0.000 2.335 53 W HA 0.414 5.075 4.660 0.000 0.000 0.306 53 W C -0.142 176.408 176.519 0.053 0.000 1.216 53 W CA -0.898 56.416 57.345 -0.052 0.000 1.237 53 W CB 1.094 30.510 29.460 -0.074 0.000 1.243 53 W HN 0.697 nan 8.180 nan 0.000 0.493 54 Q N 2.833 122.767 119.800 0.223 0.000 2.673 54 Q HA 0.063 4.403 4.340 0.000 0.000 0.224 54 Q C 0.183 176.221 176.000 0.064 0.000 1.226 54 Q CA -0.169 55.753 55.803 0.199 0.000 1.019 54 Q CB 0.383 29.246 28.738 0.208 0.000 1.312 54 Q HN 0.415 nan 8.270 nan 0.000 0.566 55 Q N 2.336 122.197 119.800 0.103 0.000 2.286 55 Q HA 0.087 4.427 4.340 0.000 0.000 0.265 55 Q C -1.085 174.981 176.000 0.109 0.000 1.080 55 Q CA 0.477 56.328 55.803 0.080 0.000 0.906 55 Q CB 0.546 29.355 28.738 0.119 0.000 1.227 55 Q HN 0.417 nan 8.270 nan 0.000 0.409 56 T N 3.492 118.135 114.554 0.148 0.000 2.809 56 T HA 0.452 4.802 4.350 0.000 0.000 0.284 56 T C -0.456 174.456 174.700 0.352 0.000 0.992 56 T CA -0.719 61.556 62.100 0.293 0.000 0.957 56 T CB 1.456 70.569 68.868 0.409 0.000 0.942 56 T HN 0.650 nan 8.240 nan 0.000 0.439 57 T N 0.466 115.225 114.554 0.341 0.000 2.893 57 T HA 0.866 5.216 4.350 0.000 0.000 0.291 57 T C -1.162 173.810 174.700 0.454 0.000 1.028 57 T CA -1.012 61.219 62.100 0.218 0.000 0.995 57 T CB 1.692 70.603 68.868 0.072 0.000 1.051 57 T HN 0.910 nan 8.240 nan 0.000 0.470 58 W N 0.003 121.369 121.300 0.110 0.000 2.937 58 W HA 0.746 5.407 4.660 0.000 0.000 0.360 58 W C -1.422 175.153 176.519 0.094 0.000 1.215 58 W CA -0.996 56.420 57.345 0.119 0.000 1.183 58 W CB 0.834 30.415 29.460 0.202 0.000 1.458 58 W HN 0.757 nan 8.180 nan 0.000 0.574 59 S N 1.127 116.976 115.700 0.249 0.000 2.472 59 S HA 0.472 4.942 4.470 0.000 0.000 0.303 59 S C -1.612 173.115 174.600 0.211 0.000 1.099 59 S CA -0.356 57.902 58.200 0.096 0.000 1.077 59 S CB 1.053 64.290 63.200 0.062 0.000 1.031 59 S HN 0.509 nan 8.310 nan 0.000 0.487 60 D N 2.906 123.374 120.400 0.113 0.000 2.358 60 D HA 0.321 4.962 4.640 0.000 0.000 0.253 60 D C 0.669 177.002 176.300 0.055 0.000 1.288 60 D CA -0.419 53.663 54.000 0.137 0.000 0.950 60 D CB 0.869 41.828 40.800 0.264 0.000 1.197 60 D HN 0.589 nan 8.370 nan 0.000 0.550 61 R N 0.570 121.084 120.500 0.023 0.000 2.235 61 R HA -0.037 4.303 4.340 0.000 0.000 0.213 61 R C 1.812 178.121 176.300 0.015 0.000 1.059 61 R CA 1.417 57.520 56.100 0.003 0.000 0.997 61 R CB 0.164 30.459 30.300 -0.009 0.000 0.884 61 R HN 0.457 nan 8.270 nan 0.000 0.462 62 T N -1.866 112.702 114.554 0.023 0.000 3.072 62 T HA 0.025 4.375 4.350 0.000 0.000 0.266 62 T C 1.646 176.376 174.700 0.050 0.000 1.127 62 T CA 0.591 62.707 62.100 0.026 0.000 1.107 62 T CB -0.002 68.873 68.868 0.013 0.000 0.910 62 T HN 0.147 nan 8.240 nan 0.000 0.513 63 L N 0.503 121.771 121.223 0.075 0.000 2.446 63 L HA 0.403 4.744 4.340 0.000 0.000 0.219 63 L C 1.855 178.851 176.870 0.210 0.000 1.116 63 L CA -0.174 54.743 54.840 0.128 0.000 0.844 63 L CB -0.637 41.503 42.059 0.135 0.000 0.970 63 L HN 0.307 nan 8.230 nan 0.000 0.457 64 A N 0.676 123.559 122.820 0.104 0.000 2.520 64 A HA 0.182 4.502 4.320 0.000 0.000 0.235 64 A C -0.717 176.972 177.584 0.174 0.000 1.065 64 A CA 0.087 52.144 52.037 0.034 0.000 0.764 64 A CB -0.213 18.754 19.000 -0.055 0.000 1.002 64 A HN 0.418 nan 8.150 nan 0.000 0.502 65 W N 1.294 122.565 121.300 -0.049 0.000 3.062 65 W HA 0.559 5.219 4.660 0.000 0.000 0.336 65 W C -0.651 175.888 176.519 0.034 0.000 1.224 65 W CA -1.132 56.178 57.345 -0.058 0.000 1.159 65 W CB 0.992 30.352 29.460 -0.167 0.000 1.454 65 W HN 0.516 nan 8.180 nan 0.000 0.569 66 N N 1.616 120.508 118.700 0.319 0.000 2.399 66 N HA 0.066 4.806 4.740 0.000 0.000 0.259 66 N C 0.284 176.012 175.510 0.362 0.000 1.160 66 N CA 0.581 53.787 53.050 0.260 0.000 0.946 66 N CB 0.980 39.672 38.487 0.341 0.000 1.156 66 N HN 0.575 nan 8.380 nan 0.000 0.489 67 S N 0.821 116.570 115.700 0.082 0.000 2.574 67 S HA 0.014 4.484 4.470 0.000 0.000 0.242 67 S C 1.481 176.105 174.600 0.040 0.000 0.982 67 S CA -0.192 58.094 58.200 0.144 0.000 0.977 67 S CB -0.285 62.896 63.200 -0.033 0.000 0.814 67 S HN 0.452 nan 8.310 nan 0.000 0.464 68 S N 1.517 117.205 115.700 -0.020 0.000 2.400 68 S HA -0.133 4.337 4.470 0.000 0.000 0.232 68 S C 0.935 175.238 174.600 -0.495 0.000 1.025 68 S CA 0.750 58.801 58.200 -0.247 0.000 0.993 68 S CB -0.715 62.328 63.200 -0.261 0.000 0.808 68 S HN 0.802 nan 8.310 nan 0.000 0.478 69 H N 0.274 119.383 119.070 0.065 0.000 2.637 69 H HA 0.542 5.098 4.556 0.000 0.000 0.245 69 H C -0.603 174.771 175.328 0.076 0.000 1.190 69 H CA -0.239 55.835 56.048 0.043 0.000 0.934 69 H CB 0.448 30.208 29.762 -0.003 0.000 1.950 69 H HN 0.281 nan 8.280 nan 0.000 0.614 70 S N 1.150 116.977 115.700 0.213 0.000 2.595 70 S HA 0.416 4.886 4.470 0.000 0.000 0.281 70 S C -2.665 172.100 174.600 0.274 0.000 1.117 70 S CA -1.277 57.088 58.200 0.275 0.000 0.873 70 S CB 2.647 66.123 63.200 0.459 0.000 1.108 70 S HN -0.013 nan 8.310 nan 0.000 0.477 71 P HA 0.064 nan 4.420 nan 0.000 0.265 71 P C -0.055 177.497 177.300 0.420 0.000 1.187 71 P CA 0.237 63.487 63.100 0.249 0.000 0.766 71 P CB 0.301 32.114 31.700 0.187 0.000 0.820 72 D N 1.381 121.947 120.400 0.275 0.000 2.369 72 D HA 0.012 4.652 4.640 0.000 0.000 0.211 72 D C -0.057 176.374 176.300 0.218 0.000 1.077 72 D CA 0.387 54.496 54.000 0.182 0.000 0.842 72 D CB 0.387 41.180 40.800 -0.011 0.000 0.947 72 D HN 0.402 nan 8.370 nan 0.000 0.509 73 Q N -0.111 119.902 119.800 0.356 0.000 2.340 73 Q HA 0.529 4.869 4.340 0.000 0.000 0.276 73 Q C -1.295 174.853 176.000 0.246 0.000 1.048 73 Q CA -1.007 54.971 55.803 0.292 0.000 0.832 73 Q CB 3.329 32.139 28.738 0.120 0.000 1.373 73 Q HN 0.089 nan 8.270 nan 0.000 0.409 74 V N -1.944 118.090 119.914 0.199 0.000 3.114 74 V HA 0.739 4.859 4.120 0.000 0.000 0.308 74 V C -0.706 175.412 176.094 0.040 0.000 1.168 74 V CA -0.838 61.500 62.300 0.063 0.000 1.015 74 V CB 2.173 33.967 31.823 -0.048 0.000 1.050 74 V HN 0.673 nan 8.190 nan 0.000 0.433 75 S N 1.192 116.896 115.700 0.007 0.000 2.480 75 S HA 0.823 5.293 4.470 0.000 0.000 0.286 75 S C -0.431 174.160 174.600 -0.015 0.000 1.180 75 S CA -0.533 57.666 58.200 -0.003 0.000 1.075 75 S CB 1.389 64.585 63.200 -0.007 0.000 0.996 75 S HN 0.844 nan 8.310 nan 0.000 0.487 76 V N 4.712 124.616 119.914 -0.017 0.000 2.638 76 V HA 0.413 4.533 4.120 0.000 0.000 0.306 76 V C -2.556 173.517 176.094 -0.035 0.000 1.052 76 V CA -2.379 59.905 62.300 -0.027 0.000 0.885 76 V CB 1.819 33.630 31.823 -0.021 0.000 0.999 76 V HN 0.597 nan 8.190 nan 0.000 0.424 77 P HA 0.163 nan 4.420 nan 0.000 0.264 77 P C 1.202 178.458 177.300 -0.074 0.000 1.193 77 P CA 0.000 63.072 63.100 -0.048 0.000 0.763 77 P CB 0.411 32.090 31.700 -0.036 0.000 0.810 78 I N 1.225 121.715 120.570 -0.134 0.000 2.530 78 I HA -0.240 3.930 4.170 0.000 0.000 0.257 78 I C 1.739 177.786 176.117 -0.116 0.000 1.179 78 I CA 1.924 63.107 61.300 -0.196 0.000 1.440 78 I CB -0.895 36.843 38.000 -0.436 0.000 1.087 78 I HN 0.264 nan 8.210 nan 0.000 0.440 79 S N 0.593 116.244 115.700 -0.082 0.000 2.442 79 S HA -0.104 4.366 4.470 0.000 0.000 0.236 79 S C 1.777 176.360 174.600 -0.028 0.000 1.007 79 S CA 1.378 59.547 58.200 -0.052 0.000 0.965 79 S CB -0.672 62.504 63.200 -0.040 0.000 0.773 79 S HN 0.553 nan 8.310 nan 0.000 0.504 80 S N 0.792 116.478 115.700 -0.024 0.000 2.605 80 S HA 0.478 4.948 4.470 0.000 0.000 0.217 80 S C 0.054 174.670 174.600 0.027 0.000 0.958 80 S CA -0.325 57.871 58.200 -0.007 0.000 0.919 80 S CB -0.206 62.982 63.200 -0.020 0.000 0.780 80 S HN 0.439 nan 8.310 nan 0.000 0.507 81 L N -0.029 121.220 121.223 0.044 0.000 2.371 81 L HA 0.517 4.858 4.340 0.000 0.000 0.262 81 L C -0.819 176.153 176.870 0.169 0.000 1.006 81 L CA -0.984 53.934 54.840 0.130 0.000 0.818 81 L CB 1.602 43.745 42.059 0.140 0.000 1.354 81 L HN 0.335 nan 8.230 nan 0.000 0.415 82 W N 2.995 124.347 121.300 0.086 0.000 2.190 82 W HA 0.486 5.146 4.660 0.000 0.000 0.330 82 W C -1.087 175.457 176.519 0.040 0.000 1.299 82 W CA 0.116 57.484 57.345 0.039 0.000 1.215 82 W CB 0.763 30.236 29.460 0.021 0.000 1.147 82 W HN 0.097 nan 8.180 nan 0.000 0.563 83 V N 8.207 127.504 119.914 -1.029 0.000 2.841 83 V HA 0.364 4.484 4.120 0.000 0.000 0.310 83 V C -1.811 173.127 176.094 -1.926 0.000 1.090 83 V CA -2.086 59.506 62.300 -1.180 0.000 0.930 83 V CB 2.137 33.628 31.823 -0.553 0.000 1.014 83 V HN 0.484 nan 8.190 nan 0.000 0.425 84 P HA 0.111 nan 4.420 nan 0.000 0.268 84 P C -0.501 176.487 177.300 -0.520 0.000 1.204 84 P CA -0.048 62.354 63.100 -1.164 0.000 0.768 84 P CB 0.455 31.742 31.700 -0.688 0.000 0.842 85 D N 3.741 124.012 120.400 -0.214 0.000 2.885 85 D HA 0.033 4.673 4.640 0.000 0.000 0.234 85 D C 0.101 176.457 176.300 0.094 0.000 1.129 85 D CA 0.013 54.002 54.000 -0.018 0.000 0.991 85 D CB -0.740 40.133 40.800 0.122 0.000 1.137 85 D HN 0.279 nan 8.370 nan 0.000 0.459 86 L N 0.358 121.602 121.223 0.036 0.000 2.397 86 L HA 0.509 4.849 4.340 0.000 0.000 0.271 86 L C 0.529 177.470 176.870 0.118 0.000 1.148 86 L CA -0.527 54.375 54.840 0.103 0.000 0.825 86 L CB 1.012 43.108 42.059 0.061 0.000 1.117 86 L HN 0.287 nan 8.230 nan 0.000 0.456 87 A N 2.360 125.291 122.820 0.185 0.000 2.455 87 A HA 0.761 5.082 4.320 0.000 0.000 0.300 87 A C -0.589 177.103 177.584 0.180 0.000 1.040 87 A CA -0.564 51.562 52.037 0.148 0.000 0.697 87 A CB 1.566 20.619 19.000 0.087 0.000 1.265 87 A HN 0.735 nan 8.150 nan 0.000 0.407 88 A N 1.438 124.359 122.820 0.167 0.000 2.396 88 A HA 0.509 4.829 4.320 0.000 0.000 0.279 88 A C 0.310 178.080 177.584 0.310 0.000 1.165 88 A CA -0.286 51.867 52.037 0.192 0.000 0.824 88 A CB -0.345 18.893 19.000 0.396 0.000 1.100 88 A HN 0.815 nan 8.150 nan 0.000 0.516 89 Y N 2.121 122.538 120.300 0.195 0.000 2.256 89 Y HA -0.170 4.381 4.550 0.000 0.000 0.288 89 Y C 1.934 177.929 175.900 0.159 0.000 1.155 89 Y CA 1.793 60.010 58.100 0.195 0.000 1.203 89 Y CB -0.348 38.208 38.460 0.161 0.000 0.980 89 Y HN 0.849 nan 8.280 nan 0.000 0.530 90 N N -0.022 118.886 118.700 0.347 0.000 2.238 90 N HA 0.230 4.970 4.740 0.000 0.000 0.222 90 N C 0.118 175.821 175.510 0.321 0.000 1.133 90 N CA 0.291 53.512 53.050 0.285 0.000 0.854 90 N CB -0.209 38.424 38.487 0.243 0.000 1.041 90 N HN 0.032 nan 8.380 nan 0.000 0.510 91 A N 1.239 124.220 122.820 0.267 0.000 2.462 91 A HA 0.404 4.724 4.320 0.000 0.000 0.243 91 A C 1.115 178.657 177.584 -0.070 0.000 1.076 91 A CA -0.509 51.505 52.037 -0.038 0.000 0.773 91 A CB -0.105 18.835 19.000 -0.098 0.000 1.010 91 A HN 0.513 nan 8.150 nan 0.000 0.493 92 I N 0.015 120.492 120.570 -0.154 0.000 4.147 92 I HA 0.311 4.481 4.170 0.000 0.000 0.329 92 I C 0.323 176.369 176.117 -0.119 0.000 1.424 92 I CA 0.213 61.458 61.300 -0.092 0.000 1.127 92 I CB -0.031 37.943 38.000 -0.043 0.000 1.128 92 I HN 0.457 nan 8.210 nan 0.000 0.417 93 S N 0.038 115.631 115.700 -0.179 0.000 2.588 93 S HA 0.503 4.973 4.470 0.000 0.000 0.275 93 S C -0.635 173.874 174.600 -0.150 0.000 1.130 93 S CA -0.847 57.265 58.200 -0.147 0.000 0.855 93 S CB 2.120 65.235 63.200 -0.142 0.000 1.116 93 S HN 0.222 nan 8.310 nan 0.000 0.472 94 K N 1.649 121.981 120.400 -0.114 0.000 2.436 94 K HA 0.265 4.585 4.320 0.000 0.000 0.275 94 K C -2.327 174.215 176.600 -0.097 0.000 0.999 94 K CA -1.608 54.618 56.287 -0.102 0.000 0.980 94 K CB 0.159 32.610 32.500 -0.083 0.000 0.919 94 K HN 0.452 nan 8.250 nan 0.000 0.484 95 P HA -0.032 nan 4.420 nan 0.000 0.266 95 P C -1.149 176.108 177.300 -0.071 0.000 1.215 95 P CA 0.284 63.346 63.100 -0.062 0.000 0.763 95 P CB 0.514 32.202 31.700 -0.020 0.000 0.806 96 E N 3.407 123.556 120.200 -0.084 0.000 2.044 96 E HA 0.218 4.568 4.350 0.000 0.000 0.282 96 E C -0.734 175.813 176.600 -0.088 0.000 1.031 96 E CA -0.686 55.670 56.400 -0.073 0.000 0.824 96 E CB 0.468 30.130 29.700 -0.064 0.000 1.076 96 E HN 0.143 nan 8.360 nan 0.000 0.395 97 V N 7.110 126.983 119.914 -0.068 0.000 2.455 97 V HA 0.017 4.137 4.120 0.000 0.000 0.273 97 V C 1.206 177.265 176.094 -0.059 0.000 1.045 97 V CA 0.098 62.356 62.300 -0.071 0.000 0.976 97 V CB 0.993 32.799 31.823 -0.029 0.000 0.993 97 V HN 0.804 nan 8.190 nan 0.000 0.475 98 L N 3.935 125.115 121.223 -0.072 0.000 2.477 98 L HA 0.122 4.462 4.340 0.000 0.000 0.220 98 L C 1.143 177.985 176.870 -0.047 0.000 1.106 98 L CA 0.397 55.207 54.840 -0.050 0.000 0.851 98 L CB -0.194 41.841 42.059 -0.040 0.000 0.994 98 L HN 0.813 nan 8.230 nan 0.000 0.462 99 T N -3.292 111.225 114.554 -0.062 0.000 2.942 99 T HA 0.536 4.886 4.350 0.000 0.000 0.289 99 T C -2.604 172.076 174.700 -0.034 0.000 1.044 99 T CA -2.140 59.919 62.100 -0.067 0.000 1.023 99 T CB 1.207 69.997 68.868 -0.130 0.000 1.123 99 T HN -0.272 nan 8.240 nan 0.000 0.512 100 P HA 0.093 nan 4.420 nan 0.000 0.262 100 P C -0.006 177.319 177.300 0.041 0.000 1.182 100 P CA -0.117 62.980 63.100 -0.004 0.000 0.761 100 P CB 0.229 31.919 31.700 -0.017 0.000 0.795 101 Q N 2.861 122.693 119.800 0.054 0.000 3.223 101 Q HA 0.146 4.486 4.340 0.000 0.000 0.299 101 Q C -0.205 175.824 176.000 0.049 0.000 1.385 101 Q CA 0.377 56.240 55.803 0.100 0.000 0.942 101 Q CB -0.441 28.317 28.738 0.034 0.000 1.748 101 Q HN 0.496 nan 8.270 nan 0.000 0.523 102 L N -0.029 121.252 121.223 0.097 0.000 2.342 102 L HA 0.775 5.115 4.340 0.000 0.000 0.271 102 L C -0.171 176.758 176.870 0.098 0.000 1.008 102 L CA -1.000 53.862 54.840 0.036 0.000 0.818 102 L CB 1.809 43.877 42.059 0.015 0.000 1.296 102 L HN 0.172 nan 8.230 nan 0.000 0.427 103 A N 1.910 124.741 122.820 0.018 0.000 2.322 103 A HA 0.838 5.158 4.320 0.000 0.000 0.327 103 A C -0.865 176.722 177.584 0.005 0.000 1.134 103 A CA -0.630 51.438 52.037 0.053 0.000 0.831 103 A CB 1.592 20.571 19.000 -0.036 0.000 1.288 103 A HN 0.666 nan 8.150 nan 0.000 0.472 104 R N 0.278 120.770 120.500 -0.013 0.000 2.255 104 R HA 0.571 4.911 4.340 0.000 0.000 0.326 104 R C -1.533 174.741 176.300 -0.044 0.000 0.986 104 R CA -0.067 56.020 56.100 -0.020 0.000 0.847 104 R CB 0.983 31.268 30.300 -0.025 0.000 1.111 104 R HN 0.444 nan 8.270 nan 0.000 0.452 105 V N 5.475 125.400 119.914 0.019 0.000 2.448 105 V HA 0.443 4.564 4.120 0.000 0.000 0.295 105 V C -0.287 175.884 176.094 0.129 0.000 1.025 105 V CA -0.869 61.461 62.300 0.050 0.000 0.859 105 V CB 1.798 33.695 31.823 0.124 0.000 0.988 105 V HN 0.504 nan 8.190 nan 0.000 0.431 106 V N 3.612 123.515 119.914 -0.018 0.000 2.716 106 V HA 0.248 4.368 4.120 0.000 0.000 0.304 106 V C 1.466 177.284 176.094 -0.459 0.000 1.053 106 V CA 0.294 62.512 62.300 -0.137 0.000 0.984 106 V CB 1.853 33.589 31.823 -0.145 0.000 1.021 106 V HN 1.052 nan 8.190 nan 0.000 0.467 107 S N 1.117 116.259 115.700 -0.929 0.000 2.500 107 S HA -0.164 4.306 4.470 0.000 0.000 0.239 107 S C 1.032 175.128 174.600 -0.840 0.000 0.989 107 S CA 1.231 58.380 58.200 -1.752 0.000 0.951 107 S CB -0.487 61.661 63.200 -1.753 0.000 0.759 107 S HN 0.964 nan 8.310 nan 0.000 0.523 108 D N 0.008 120.129 120.400 -0.464 0.000 2.328 108 D HA 0.272 4.912 4.640 0.000 0.000 0.221 108 D C 1.329 177.521 176.300 -0.180 0.000 1.072 108 D CA 0.448 54.287 54.000 -0.268 0.000 0.850 108 D CB -0.587 40.100 40.800 -0.188 0.000 0.922 108 D HN 0.553 nan 8.370 nan 0.000 0.516 109 G N 0.183 108.873 108.800 -0.184 0.000 2.157 109 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 109 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 109 G C -0.068 174.769 174.900 -0.106 0.000 0.979 109 G CA 0.055 45.103 45.100 -0.085 0.000 0.650 109 G HN 0.493 nan 8.290 nan 0.000 0.529 110 E N 0.420 120.534 120.200 -0.143 0.000 2.259 110 E HA 0.528 4.878 4.350 0.000 0.000 0.281 110 E C 0.326 176.769 176.600 -0.262 0.000 1.037 110 E CA -0.318 55.973 56.400 -0.182 0.000 0.854 110 E CB 1.141 30.760 29.700 -0.136 0.000 1.051 110 E HN 0.278 nan 8.360 nan 0.000 0.409 111 V N 5.816 125.429 119.914 -0.501 0.000 2.427 111 V HA 0.386 4.506 4.120 0.000 0.000 0.286 111 V C -0.482 175.227 176.094 -0.642 0.000 1.034 111 V CA -0.820 61.066 62.300 -0.690 0.000 0.893 111 V CB 1.108 32.188 31.823 -1.239 0.000 0.982 111 V HN 0.525 nan 8.190 nan 0.000 0.452 112 L N 5.591 126.603 121.223 -0.352 0.000 2.319 112 L HA 0.531 4.871 4.340 0.000 0.000 0.281 112 L C -0.989 175.867 176.870 -0.024 0.000 1.005 112 L CA -0.346 54.393 54.840 -0.168 0.000 0.828 112 L CB 1.257 43.262 42.059 -0.090 0.000 1.227 112 L HN 0.620 nan 8.230 nan 0.000 0.415 113 Y N 4.598 124.851 120.300 -0.078 0.000 2.338 113 Y HA 0.664 5.214 4.550 0.000 0.000 0.333 113 Y C -0.734 175.184 175.900 0.030 0.000 0.968 113 Y CA -1.567 56.544 58.100 0.019 0.000 1.123 113 Y CB 1.972 40.542 38.460 0.184 0.000 1.165 113 Y HN 0.644 nan 8.280 nan 0.000 0.452 114 M N 10.364 129.754 119.600 -0.349 0.000 2.353 114 M HA 0.381 4.861 4.480 0.000 0.000 0.218 114 M C -2.907 173.063 176.300 -0.551 0.000 1.044 114 M CA -1.753 53.304 55.300 -0.405 0.000 0.615 114 M CB 0.759 33.190 32.600 -0.282 0.000 1.531 114 M HN 0.360 nan 8.290 nan 0.000 0.378 115 P HA 0.109 nan 4.420 nan 0.000 0.271 115 P C -0.634 176.477 177.300 -0.316 0.000 1.216 115 P CA 0.022 62.823 63.100 -0.500 0.000 0.776 115 P CB 1.293 32.689 31.700 -0.507 0.000 0.881 116 S N 2.425 117.980 115.700 -0.242 0.000 2.513 116 S HA 0.478 4.948 4.470 0.000 0.000 0.276 116 S C -0.199 174.288 174.600 -0.189 0.000 1.254 116 S CA -0.613 57.540 58.200 -0.078 0.000 1.053 116 S CB -0.557 62.674 63.200 0.052 0.000 0.958 116 S HN 0.262 nan 8.310 nan 0.000 0.491 117 I N 4.485 124.831 120.570 -0.373 0.000 2.498 117 I HA 0.457 4.627 4.170 0.000 0.000 0.290 117 I C 0.039 175.869 176.117 -0.479 0.000 1.032 117 I CA -0.696 60.310 61.300 -0.489 0.000 1.073 117 I CB 2.024 39.580 38.000 -0.741 0.000 1.251 117 I HN 0.503 nan 8.210 nan 0.000 0.426 118 R N 5.643 126.008 120.500 -0.225 0.000 2.294 118 R HA 0.556 4.896 4.340 0.000 0.000 0.319 118 R C -1.085 175.174 176.300 -0.068 0.000 0.984 118 R CA -0.322 55.718 56.100 -0.099 0.000 0.861 118 R CB 1.464 31.737 30.300 -0.044 0.000 1.104 118 R HN 0.703 nan 8.270 nan 0.000 0.451 119 Q N 3.156 122.972 119.800 0.027 0.000 2.391 119 Q HA 0.332 4.673 4.340 0.000 0.000 0.279 119 Q C -1.368 174.490 176.000 -0.236 0.000 1.028 119 Q CA -0.846 54.889 55.803 -0.114 0.000 0.836 119 Q CB 2.050 30.739 28.738 -0.080 0.000 1.414 119 Q HN 0.570 nan 8.270 nan 0.000 0.397 120 R N 1.640 121.900 120.500 -0.399 0.000 2.486 120 R HA 0.609 4.949 4.340 0.000 0.000 0.286 120 R C -1.037 174.880 176.300 -0.639 0.000 0.999 120 R CA -0.185 55.725 56.100 -0.316 0.000 0.993 120 R CB 0.960 31.174 30.300 -0.143 0.000 1.084 120 R HN 0.346 nan 8.270 nan 0.000 0.487 121 F N -0.633 119.343 119.950 0.043 0.000 2.576 121 F HA 0.280 4.807 4.527 0.000 0.000 0.313 121 F C 0.254 176.072 175.800 0.030 0.000 1.078 121 F CA -0.862 57.161 58.000 0.037 0.000 0.921 121 F CB 2.250 41.267 39.000 0.029 0.000 1.232 121 F HN 0.312 nan 8.300 nan 0.000 0.459 122 S N 2.437 118.276 115.700 0.232 0.000 2.422 122 S HA 0.770 5.241 4.470 0.000 0.000 0.298 122 S C -0.655 174.034 174.600 0.148 0.000 1.118 122 S CA -0.265 58.025 58.200 0.149 0.000 1.083 122 S CB -0.266 62.998 63.200 0.107 0.000 0.971 122 S HN 0.901 nan 8.310 nan 0.000 0.478 123 c N 2.348 121.018 118.600 0.116 0.000 3.284 123 c HA 0.581 5.151 4.570 0.000 0.000 0.348 123 c C -0.817 173.316 174.090 0.070 0.000 1.448 123 c CA -1.032 55.348 56.329 0.085 0.000 1.223 123 c CB 0.424 42.974 42.510 0.066 0.000 1.588 123 c HN 0.643 nan 8.230 nan 0.000 0.451 124 D N 0.692 121.122 120.400 0.051 0.000 2.346 124 D HA 0.359 4.999 4.640 0.000 0.000 0.260 124 D C 0.820 177.140 176.300 0.034 0.000 1.252 124 D CA 0.226 54.245 54.000 0.033 0.000 0.895 124 D CB 1.081 41.889 40.800 0.013 0.000 1.097 124 D HN 0.472 nan 8.370 nan 0.000 0.489 125 V N 2.589 122.522 119.914 0.031 0.000 3.660 125 V HA -0.010 4.110 4.120 0.000 0.000 0.276 125 V C 1.021 177.085 176.094 -0.050 0.000 1.317 125 V CA 0.166 62.477 62.300 0.017 0.000 1.097 125 V CB -0.476 31.389 31.823 0.071 0.000 0.863 125 V HN 0.626 nan 8.190 nan 0.000 0.438 126 S N 1.430 117.108 115.700 -0.037 0.000 2.552 126 S HA 0.373 4.843 4.470 0.000 0.000 0.289 126 S C 1.343 175.892 174.600 -0.085 0.000 1.304 126 S CA 0.581 58.754 58.200 -0.044 0.000 1.063 126 S CB 0.661 63.846 63.200 -0.026 0.000 0.848 126 S HN 1.408 nan 8.310 nan 0.000 0.499 127 G N 1.315 110.069 108.800 -0.078 0.000 2.159 127 G HA2 -0.301 3.660 3.960 0.000 0.000 0.256 127 G HA3 -0.301 3.660 3.960 0.000 0.000 0.256 127 G C 0.612 175.424 174.900 -0.147 0.000 0.977 127 G CA 0.232 45.274 45.100 -0.097 0.000 0.652 127 G HN 1.482 nan 8.290 nan 0.000 0.531 128 V N 0.446 120.254 119.914 -0.176 0.000 2.469 128 V HA -0.040 4.080 4.120 0.000 0.000 0.251 128 V C 1.810 177.847 176.094 -0.095 0.000 1.064 128 V CA 2.994 65.146 62.300 -0.247 0.000 1.066 128 V CB -0.004 31.703 31.823 -0.194 0.000 0.667 128 V HN 0.418 nan 8.190 nan 0.000 0.461 129 D N 0.067 120.444 120.400 -0.039 0.000 2.460 129 D HA 0.155 4.795 4.640 0.000 0.000 0.229 129 D C 0.499 176.782 176.300 -0.028 0.000 1.170 129 D CA 0.552 54.545 54.000 -0.011 0.000 0.827 129 D CB -0.207 40.600 40.800 0.011 0.000 0.973 129 D HN 0.732 nan 8.370 nan 0.000 0.496 130 T N -4.291 110.232 114.554 -0.051 0.000 2.927 130 T HA 0.338 4.688 4.350 0.000 0.000 0.286 130 T C 1.148 175.818 174.700 -0.051 0.000 1.040 130 T CA -0.673 61.399 62.100 -0.047 0.000 1.010 130 T CB 1.722 70.560 68.868 -0.050 0.000 1.177 130 T HN -0.159 nan 8.240 nan 0.000 0.546 131 E N 0.209 120.384 120.200 -0.041 0.000 2.150 131 E HA -0.085 4.265 4.350 0.000 0.000 0.193 131 E C 2.078 178.648 176.600 -0.051 0.000 0.985 131 E CA 0.918 57.294 56.400 -0.039 0.000 0.814 131 E CB -0.090 29.592 29.700 -0.030 0.000 0.752 131 E HN 0.627 nan 8.360 nan 0.000 0.466 132 S N -0.563 115.103 115.700 -0.057 0.000 2.406 132 S HA 0.050 4.520 4.470 0.000 0.000 0.228 132 S C 0.855 175.397 174.600 -0.097 0.000 1.020 132 S CA 0.638 58.799 58.200 -0.066 0.000 0.965 132 S CB 0.058 63.223 63.200 -0.059 0.000 0.798 132 S HN 0.552 nan 8.310 nan 0.000 0.488 133 G N 0.561 109.286 108.800 -0.125 0.000 2.796 133 G HA2 0.134 4.094 3.960 0.000 0.000 0.571 133 G HA3 0.134 4.094 3.960 0.000 0.000 0.571 133 G C -0.362 174.380 174.900 -0.264 0.000 1.370 133 G CA -0.694 44.278 45.100 -0.212 0.000 0.856 133 G HN 0.806 nan 8.290 nan 0.000 0.538 134 A N -0.783 121.753 122.820 -0.472 0.000 2.295 134 A HA 0.875 5.195 4.320 0.000 0.000 0.318 134 A C 0.412 177.824 177.584 -0.287 0.000 1.134 134 A CA 0.579 52.366 52.037 -0.417 0.000 0.827 134 A CB 1.276 19.920 19.000 -0.592 0.000 1.136 134 A HN 1.569 nan 8.150 nan 0.000 0.493 135 T N 1.414 115.895 114.554 -0.121 0.000 2.842 135 T HA 0.335 4.685 4.350 0.000 0.000 0.308 135 T C -0.696 174.011 174.700 0.012 0.000 1.041 135 T CA -0.159 61.918 62.100 -0.037 0.000 0.964 135 T CB 0.267 69.108 68.868 -0.044 0.000 0.972 135 T HN 0.763 nan 8.240 nan 0.000 0.460 136 c N 5.777 124.418 118.600 0.069 0.000 2.285 136 c HA 0.578 5.148 4.570 0.000 0.000 0.335 136 c C 0.270 174.320 174.090 -0.066 0.000 1.267 136 c CA -0.789 55.556 56.329 0.027 0.000 1.762 136 c CB -0.789 41.753 42.510 0.052 0.000 2.365 136 c HN 0.838 nan 8.230 nan 0.000 0.527 137 R N 5.361 125.828 120.500 -0.055 0.000 2.294 137 R HA 0.655 4.995 4.340 0.000 0.000 0.319 137 R C -0.983 175.246 176.300 -0.117 0.000 0.984 137 R CA -0.285 55.772 56.100 -0.072 0.000 0.861 137 R CB 1.268 31.554 30.300 -0.024 0.000 1.104 137 R HN 0.701 nan 8.270 nan 0.000 0.451 138 I N 3.061 123.518 120.570 -0.188 0.000 2.389 138 I HA 0.274 4.444 4.170 0.000 0.000 0.288 138 I C -0.232 175.774 176.117 -0.185 0.000 0.999 138 I CA -0.598 60.534 61.300 -0.281 0.000 1.129 138 I CB 1.716 39.352 38.000 -0.606 0.000 1.288 138 I HN 0.308 nan 8.210 nan 0.000 0.444 139 K N 7.190 127.512 120.400 -0.131 0.000 2.240 139 K HA 0.649 4.969 4.320 0.000 0.000 0.271 139 K C -0.949 175.404 176.600 -0.411 0.000 1.018 139 K CA -0.463 55.698 56.287 -0.211 0.000 0.874 139 K CB 1.855 34.285 32.500 -0.117 0.000 1.098 139 K HN 0.468 nan 8.250 nan 0.000 0.458 140 I N 1.873 122.219 120.570 -0.373 0.000 2.406 140 I HA 0.462 4.632 4.170 0.000 0.000 0.290 140 I C 0.229 176.167 176.117 -0.298 0.000 0.999 140 I CA -0.438 60.676 61.300 -0.311 0.000 1.124 140 I CB 2.108 40.037 38.000 -0.119 0.000 1.289 140 I HN 0.700 nan 8.210 nan 0.000 0.441 141 G N 2.692 111.351 108.800 -0.234 0.000 2.684 141 G HA2 0.401 4.361 3.960 0.000 0.000 0.290 141 G HA3 0.401 4.361 3.960 0.000 0.000 0.290 141 G C -1.330 173.756 174.900 0.311 0.000 1.425 141 G CA -0.594 44.562 45.100 0.093 0.000 0.822 141 G HN 0.447 nan 8.290 nan 0.000 0.482 142 S N -0.126 115.774 115.700 0.333 0.000 2.525 142 S HA 0.024 4.494 4.470 0.000 0.000 0.285 142 S C 1.065 175.929 174.600 0.440 0.000 1.283 142 S CA -0.250 58.169 58.200 0.365 0.000 1.072 142 S CB 0.122 63.537 63.200 0.359 0.000 0.867 142 S HN 0.574 nan 8.310 nan 0.000 0.492 143 W N 3.893 125.299 121.300 0.176 0.000 2.388 143 W HA -0.110 4.550 4.660 0.000 0.000 0.294 143 W C 1.676 178.213 176.519 0.030 0.000 1.212 143 W CA 1.604 58.998 57.345 0.081 0.000 1.271 143 W CB -0.166 29.316 29.460 0.036 0.000 1.126 143 W HN 0.924 nan 8.180 nan 0.000 0.535 144 T N -4.430 110.198 114.554 0.123 0.000 3.016 144 T HA 0.164 4.514 4.350 0.000 0.000 0.271 144 T C 0.068 174.770 174.700 0.004 0.000 0.968 144 T CA -0.160 61.926 62.100 -0.024 0.000 0.891 144 T CB -0.301 68.510 68.868 -0.094 0.000 1.149 144 T HN -0.104 nan 8.240 nan 0.000 0.524 145 H N 2.832 122.047 119.070 0.243 0.000 2.488 145 H HA 0.411 4.967 4.556 0.000 0.000 0.322 145 H C 0.146 175.476 175.328 0.003 0.000 1.078 145 H CA -0.534 55.553 56.048 0.065 0.000 1.260 145 H CB 1.060 30.851 29.762 0.049 0.000 1.425 145 H HN 0.630 nan 8.280 nan 0.000 0.471 146 H N -0.455 118.566 119.070 -0.082 0.000 2.509 146 H HA 0.095 4.651 4.556 0.000 0.000 0.360 146 H C 1.334 176.547 175.328 -0.192 0.000 1.398 146 H CA -0.184 55.542 56.048 -0.536 0.000 1.429 146 H CB 0.471 29.788 29.762 -0.741 0.000 1.611 146 H HN 0.447 nan 8.280 nan 0.000 0.606 147 S N -0.500 115.212 115.700 0.019 0.000 2.442 147 S HA -0.171 4.299 4.470 0.000 0.000 0.236 147 S C 1.597 176.242 174.600 0.074 0.000 1.007 147 S CA 0.912 59.140 58.200 0.047 0.000 0.965 147 S CB -0.385 62.829 63.200 0.024 0.000 0.773 147 S HN 0.664 nan 8.310 nan 0.000 0.504 148 R N 0.749 121.357 120.500 0.180 0.000 2.276 148 R HA 0.172 4.512 4.340 0.000 0.000 0.203 148 R C 1.738 178.033 176.300 -0.008 0.000 1.017 148 R CA 1.071 57.234 56.100 0.106 0.000 1.010 148 R CB -0.048 30.370 30.300 0.196 0.000 0.900 148 R HN 0.643 nan 8.270 nan 0.000 0.469 149 E N -0.285 119.849 120.200 -0.110 0.000 2.332 149 E HA 0.216 4.566 4.350 0.000 0.000 0.202 149 E C 0.133 176.652 176.600 -0.135 0.000 0.877 149 E CA 0.309 56.611 56.400 -0.163 0.000 0.979 149 E CB 0.864 30.432 29.700 -0.220 0.000 0.969 149 E HN 0.061 nan 8.360 nan 0.000 0.495 150 I N 1.720 122.258 120.570 -0.052 0.000 2.478 150 I HA 0.155 4.325 4.170 0.000 0.000 0.287 150 I C -0.675 175.473 176.117 0.052 0.000 1.042 150 I CA -0.737 60.571 61.300 0.014 0.000 1.067 150 I CB 2.054 40.104 38.000 0.084 0.000 1.233 150 I HN -0.036 nan 8.210 nan 0.000 0.431 151 S N 5.819 121.551 115.700 0.055 0.000 2.525 151 S HA 0.740 5.211 4.470 0.000 0.000 0.290 151 S C -0.688 173.964 174.600 0.086 0.000 1.152 151 S CA -0.646 57.594 58.200 0.068 0.000 1.072 151 S CB 2.041 65.272 63.200 0.053 0.000 1.027 151 S HN 0.288 nan 8.310 nan 0.000 0.500 152 V N 3.326 123.294 119.914 0.090 0.000 2.409 152 V HA 0.493 4.613 4.120 0.000 0.000 0.291 152 V C -1.020 175.119 176.094 0.075 0.000 1.020 152 V CA -0.620 61.735 62.300 0.091 0.000 0.848 152 V CB 1.519 33.399 31.823 0.095 0.000 0.990 152 V HN 0.985 nan 8.190 nan 0.000 0.430 153 D N 6.160 126.605 120.400 0.075 0.000 2.619 153 D HA 0.428 5.068 4.640 0.000 0.000 0.241 153 D C -2.845 173.490 176.300 0.058 0.000 1.087 153 D CA -1.457 52.580 54.000 0.061 0.000 0.851 153 D CB 2.720 43.558 40.800 0.063 0.000 1.474 153 D HN 0.238 nan 8.370 nan 0.000 0.478 154 P HA 0.067 nan 4.420 nan 0.000 0.276 154 P C 0.119 177.445 177.300 0.044 0.000 1.230 154 P CA -0.095 63.028 63.100 0.037 0.000 0.776 154 P CB 0.607 32.322 31.700 0.026 0.000 0.888 155 T N 1.591 116.175 114.554 0.050 0.000 2.667 155 T HA 0.134 4.484 4.350 0.000 0.000 0.305 155 T C 0.370 175.095 174.700 0.043 0.000 1.022 155 T CA -0.058 62.074 62.100 0.053 0.000 0.995 155 T CB -0.444 68.463 68.868 0.064 0.000 1.026 155 T HN 0.419 nan 8.240 nan 0.000 0.527 156 T N 1.543 116.122 114.554 0.042 0.000 2.853 156 T HA 0.134 4.485 4.350 0.000 0.000 0.298 156 T C 0.198 174.920 174.700 0.036 0.000 0.978 156 T CA -0.526 61.595 62.100 0.035 0.000 1.152 156 T CB 0.192 69.080 68.868 0.032 0.000 0.914 156 T HN 0.638 nan 8.240 nan 0.000 0.539 157 E N 3.416 123.632 120.200 0.028 0.000 2.129 157 E HA 0.064 4.414 4.350 0.000 0.000 0.283 157 E C 0.766 177.377 176.600 0.018 0.000 1.080 157 E CA -0.573 55.841 56.400 0.023 0.000 0.867 157 E CB 0.285 29.994 29.700 0.015 0.000 1.056 157 E HN 0.811 nan 8.360 nan 0.000 0.404 158 N N 2.623 121.336 118.700 0.021 0.000 2.445 158 N HA -0.043 4.697 4.740 0.000 0.000 0.204 158 N C 0.347 175.858 175.510 0.001 0.000 1.098 158 N CA -0.018 53.041 53.050 0.015 0.000 0.859 158 N CB 0.229 38.732 38.487 0.027 0.000 1.249 158 N HN 0.363 nan 8.380 nan 0.000 0.462 159 S N 0.221 115.914 115.700 -0.011 0.000 2.623 159 S HA 0.241 4.711 4.470 0.000 0.000 0.287 159 S C -0.311 174.248 174.600 -0.068 0.000 1.123 159 S CA -0.643 57.529 58.200 -0.047 0.000 1.016 159 S CB 0.860 64.010 63.200 -0.083 0.000 1.233 159 S HN 0.105 nan 8.310 nan 0.000 0.512 160 D N 0.055 120.391 120.400 -0.107 0.000 2.382 160 D HA 0.210 4.850 4.640 0.000 0.000 0.245 160 D C -0.131 176.089 176.300 -0.133 0.000 1.120 160 D CA -0.112 53.822 54.000 -0.109 0.000 0.890 160 D CB 1.008 41.737 40.800 -0.117 0.000 1.201 160 D HN 0.482 nan 8.370 nan 0.000 0.433 161 D N 0.531 120.876 120.400 -0.091 0.000 2.289 161 D HA -0.018 4.622 4.640 0.000 0.000 0.207 161 D C 0.897 177.150 176.300 -0.079 0.000 0.966 161 D CA 0.594 54.552 54.000 -0.070 0.000 0.868 161 D CB 0.295 41.064 40.800 -0.052 0.000 0.943 161 D HN 0.113 nan 8.370 nan 0.000 0.514 162 S N -0.006 115.640 115.700 -0.090 0.000 2.582 162 S HA 0.038 4.508 4.470 0.000 0.000 0.234 162 S C 1.336 175.904 174.600 -0.055 0.000 0.961 162 S CA -0.317 57.865 58.200 -0.030 0.000 0.953 162 S CB 0.280 63.467 63.200 -0.022 0.000 0.800 162 S HN 0.231 nan 8.310 nan 0.000 0.471 163 E N 0.801 120.866 120.200 -0.225 0.000 2.085 163 E HA -0.185 4.165 4.350 0.000 0.000 0.194 163 E C 0.265 176.662 176.600 -0.338 0.000 0.994 163 E CA 1.455 57.619 56.400 -0.393 0.000 0.801 163 E CB 0.019 29.275 29.700 -0.740 0.000 0.743 163 E HN 0.626 nan 8.360 nan 0.000 0.453 164 Y N -1.498 118.766 120.300 -0.061 0.000 2.531 164 Y HA 0.227 4.777 4.550 0.000 0.000 0.249 164 Y C -0.165 175.667 175.900 -0.112 0.000 1.168 164 Y CA -0.790 57.208 58.100 -0.170 0.000 1.226 164 Y CB -0.095 38.051 38.460 -0.523 0.000 1.177 164 Y HN -0.036 nan 8.280 nan 0.000 0.527 165 F N 1.087 121.009 119.950 -0.047 0.000 2.443 165 F HA 0.334 4.861 4.527 0.000 0.000 0.353 165 F C 0.981 176.768 175.800 -0.022 0.000 1.101 165 F CA -0.706 57.279 58.000 -0.024 0.000 1.226 165 F CB 0.758 39.751 39.000 -0.011 0.000 1.140 165 F HN -0.189 nan 8.300 nan 0.000 0.557 166 S N 4.627 119.928 115.700 -0.665 0.000 2.544 166 S HA -0.031 4.439 4.470 0.000 0.000 0.290 166 S C 1.120 175.498 174.600 -0.371 0.000 1.276 166 S CA -0.099 57.828 58.200 -0.456 0.000 1.075 166 S CB 0.292 63.256 63.200 -0.394 0.000 0.849 166 S HN 0.825 nan 8.310 nan 0.000 0.494 167 Q N 3.981 123.576 119.800 -0.341 0.000 2.436 167 Q HA -0.089 4.251 4.340 0.000 0.000 0.209 167 Q C 0.189 175.961 176.000 -0.380 0.000 0.965 167 Q CA 1.380 56.966 55.803 -0.363 0.000 0.910 167 Q CB -0.218 28.215 28.738 -0.509 0.000 0.980 167 Q HN 0.893 nan 8.270 nan 0.000 0.491 168 Y N 0.555 120.825 120.300 -0.051 0.000 2.449 168 Y HA 0.284 4.834 4.550 0.000 0.000 0.254 168 Y C 1.003 176.881 175.900 -0.035 0.000 1.140 168 Y CA -0.579 57.500 58.100 -0.035 0.000 1.272 168 Y CB 0.446 38.884 38.460 -0.036 0.000 1.114 168 Y HN 0.027 nan 8.280 nan 0.000 0.525 169 S N 0.710 116.431 115.700 0.036 0.000 2.563 169 S HA -0.006 4.464 4.470 0.000 0.000 0.284 169 S C 1.536 176.193 174.600 0.094 0.000 1.331 169 S CA -0.316 57.932 58.200 0.080 0.000 1.047 169 S CB 0.674 63.910 63.200 0.061 0.000 0.859 169 S HN 0.454 nan 8.310 nan 0.000 0.514 170 R N 1.587 122.092 120.500 0.009 0.000 2.237 170 R HA 0.039 4.380 4.340 0.000 0.000 0.219 170 R C -0.287 175.767 176.300 -0.411 0.000 1.080 170 R CA 0.872 56.803 56.100 -0.282 0.000 0.995 170 R CB -0.026 29.938 30.300 -0.561 0.000 0.875 170 R HN 0.539 nan 8.270 nan 0.000 0.462 171 F N 0.027 120.107 119.950 0.217 0.000 2.557 171 F HA 0.285 4.812 4.527 0.000 0.000 0.336 171 F C 0.219 176.198 175.800 0.297 0.000 1.058 171 F CA -1.150 57.007 58.000 0.263 0.000 0.988 171 F CB 1.153 40.361 39.000 0.346 0.000 1.275 171 F HN -0.098 nan 8.300 nan 0.000 0.488 172 E N 0.364 120.783 120.200 0.365 0.000 2.340 172 E HA 0.583 4.933 4.350 0.000 0.000 0.273 172 E C -1.594 174.974 176.600 -0.054 0.000 0.891 172 E CA -0.792 55.695 56.400 0.145 0.000 0.757 172 E CB 2.426 32.187 29.700 0.102 0.000 1.231 172 E HN 0.509 nan 8.360 nan 0.000 0.439 173 I N 3.265 123.641 120.570 -0.323 0.000 2.342 173 I HA 0.091 4.261 4.170 0.000 0.000 0.291 173 I C 0.846 176.867 176.117 -0.159 0.000 1.010 173 I CA -0.396 60.708 61.300 -0.327 0.000 1.308 173 I CB 0.879 38.546 38.000 -0.555 0.000 1.400 173 I HN 0.587 nan 8.210 nan 0.000 0.488 174 L N 4.316 125.477 121.223 -0.104 0.000 2.221 174 L HA 0.272 4.612 4.340 0.000 0.000 0.202 174 L C 0.499 177.324 176.870 -0.076 0.000 1.074 174 L CA 0.830 55.625 54.840 -0.075 0.000 0.795 174 L CB 0.065 42.087 42.059 -0.061 0.000 0.960 174 L HN 0.622 nan 8.230 nan 0.000 0.458 175 D N -1.027 119.323 120.400 -0.084 0.000 2.769 175 D HA 0.323 4.963 4.640 0.000 0.000 0.219 175 D C -1.646 174.611 176.300 -0.072 0.000 1.245 175 D CA -0.138 53.822 54.000 -0.068 0.000 0.801 175 D CB 3.515 44.286 40.800 -0.049 0.000 1.598 175 D HN -0.352 nan 8.370 nan 0.000 0.485 176 V N 2.289 122.178 119.914 -0.042 0.000 2.407 176 V HA 0.483 4.603 4.120 0.000 0.000 0.291 176 V C 0.226 176.325 176.094 0.009 0.000 1.018 176 V CA -0.466 61.833 62.300 -0.002 0.000 0.842 176 V CB 1.534 33.402 31.823 0.076 0.000 0.996 176 V HN 0.671 nan 8.190 nan 0.000 0.426 177 T N 2.268 116.825 114.554 0.005 0.000 2.863 177 T HA 0.713 5.064 4.350 0.000 0.000 0.285 177 T C -0.843 173.862 174.700 0.008 0.000 1.009 177 T CA -0.784 61.319 62.100 0.004 0.000 0.989 177 T CB 2.079 70.944 68.868 -0.006 0.000 1.004 177 T HN 0.561 nan 8.240 nan 0.000 0.455 178 Q N 2.024 121.828 119.800 0.008 0.000 2.321 178 Q HA 0.482 4.822 4.340 0.000 0.000 0.270 178 Q C -0.801 175.202 176.000 0.006 0.000 1.032 178 Q CA -0.934 54.871 55.803 0.004 0.000 0.784 178 Q CB 2.758 31.500 28.738 0.006 0.000 1.264 178 Q HN 0.863 nan 8.270 nan 0.000 0.448 179 K N 0.800 121.202 120.400 0.003 0.000 2.444 179 K HA 0.528 4.848 4.320 0.000 0.000 0.252 179 K C -1.094 175.514 176.600 0.014 0.000 0.993 179 K CA -1.068 55.225 56.287 0.010 0.000 0.847 179 K CB 2.256 34.761 32.500 0.009 0.000 1.340 179 K HN 0.171 nan 8.250 nan 0.000 0.446 180 K N 2.394 122.807 120.400 0.022 0.000 2.389 180 K HA 0.238 4.559 4.320 0.000 0.000 0.261 180 K C -1.189 175.433 176.600 0.036 0.000 1.014 180 K CA -0.505 55.801 56.287 0.032 0.000 0.920 180 K CB 0.829 33.349 32.500 0.033 0.000 1.149 180 K HN 0.676 nan 8.250 nan 0.000 0.444 181 N N 1.101 119.830 118.700 0.049 0.000 2.495 181 N HA 0.246 4.986 4.740 0.000 0.000 0.280 181 N C -0.805 174.744 175.510 0.064 0.000 1.168 181 N CA -0.385 52.698 53.050 0.054 0.000 0.978 181 N CB 1.585 40.116 38.487 0.072 0.000 1.191 181 N HN 0.396 nan 8.380 nan 0.000 0.497 182 S N -0.298 115.426 115.700 0.040 0.000 2.539 182 S HA 0.418 4.889 4.470 0.000 0.000 0.235 182 S C -0.322 174.271 174.600 -0.013 0.000 1.326 182 S CA -0.825 57.396 58.200 0.034 0.000 1.183 182 S CB 0.336 63.548 63.200 0.020 0.000 1.073 182 S HN 0.253 nan 8.310 nan 0.000 0.480 183 V N 1.868 121.765 119.914 -0.028 0.000 2.547 183 V HA 0.626 4.746 4.120 0.000 0.000 0.299 183 V C 0.165 176.067 176.094 -0.321 0.000 1.040 183 V CA -0.564 61.587 62.300 -0.249 0.000 0.913 183 V CB 1.837 33.368 31.823 -0.487 0.000 0.992 183 V HN 0.763 nan 8.190 nan 0.000 0.449 184 T N 3.975 118.309 114.554 -0.366 0.000 2.772 184 T HA 0.619 4.969 4.350 0.000 0.000 0.288 184 T C -0.823 173.690 174.700 -0.311 0.000 0.994 184 T CA -0.062 61.900 62.100 -0.230 0.000 0.951 184 T CB 0.242 69.052 68.868 -0.098 0.000 0.933 184 T HN 0.460 nan 8.240 nan 0.000 0.447 185 Y N 0.556 120.880 120.300 0.040 0.000 2.545 185 Y HA 0.392 4.942 4.550 0.000 0.000 0.324 185 Y C 1.923 177.815 175.900 -0.013 0.000 1.220 185 Y CA -0.958 57.139 58.100 -0.005 0.000 1.290 185 Y CB 0.805 39.231 38.460 -0.056 0.000 1.355 185 Y HN 0.490 nan 8.280 nan 0.000 0.516 186 S N -0.386 115.404 115.700 0.151 0.000 2.515 186 S HA -0.132 4.338 4.470 0.000 0.000 0.231 186 S C 1.853 176.476 174.600 0.038 0.000 0.987 186 S CA 1.075 59.315 58.200 0.066 0.000 0.936 186 S CB -0.648 62.579 63.200 0.045 0.000 0.766 186 S HN 0.876 nan 8.310 nan 0.000 0.528 187 C N 0.237 119.555 119.300 0.030 0.000 2.466 187 C HA 0.234 4.694 4.460 0.000 0.000 0.278 187 C C 0.955 175.950 174.990 0.009 0.000 1.288 187 C CA -0.794 58.212 59.018 -0.020 0.000 1.722 187 C CB -1.573 26.102 27.740 -0.109 0.000 2.017 187 C HN 0.548 nan 8.230 nan 0.000 0.488 188 C N -0.063 119.273 119.300 0.060 0.000 2.551 188 C HA 0.484 4.944 4.460 0.000 0.000 0.332 188 C C -1.865 173.177 174.990 0.087 0.000 1.139 188 C CA -0.690 58.382 59.018 0.090 0.000 1.328 188 C CB 0.821 28.675 27.740 0.190 0.000 1.903 188 C HN 0.257 nan 8.230 nan 0.000 0.459 189 P HA 0.003 nan 4.420 nan 0.000 0.239 189 P C 0.284 177.563 177.300 -0.035 0.000 1.184 189 P CA 1.205 64.303 63.100 -0.003 0.000 0.760 189 P CB 0.387 32.074 31.700 -0.022 0.000 0.884 190 E N -0.819 119.360 120.200 -0.036 0.000 2.303 190 E HA 0.658 5.009 4.350 0.000 0.000 0.254 190 E C -0.730 175.832 176.600 -0.065 0.000 0.979 190 E CA -1.206 55.109 56.400 -0.142 0.000 0.843 190 E CB 1.360 30.820 29.700 -0.400 0.000 1.245 190 E HN -0.164 nan 8.360 nan 0.000 0.413 191 A N 1.184 123.907 122.820 -0.161 0.000 2.304 191 A HA 0.536 4.856 4.320 0.000 0.000 0.323 191 A C -1.642 175.845 177.584 -0.163 0.000 1.195 191 A CA -0.309 51.694 52.037 -0.057 0.000 0.826 191 A CB 0.271 19.245 19.000 -0.042 0.000 1.184 191 A HN 0.519 nan 8.150 nan 0.000 0.496 192 Y N 1.052 121.458 120.300 0.178 0.000 2.341 192 Y HA 0.377 4.928 4.550 0.000 0.000 0.337 192 Y C 0.609 176.651 175.900 0.236 0.000 1.014 192 Y CA -0.287 57.954 58.100 0.235 0.000 1.111 192 Y CB 1.575 40.191 38.460 0.261 0.000 1.194 192 Y HN 0.673 nan 8.280 nan 0.000 0.462 193 E N 2.560 122.936 120.200 0.294 0.000 2.266 193 E HA 0.289 4.640 4.350 0.000 0.000 0.277 193 E C -1.254 175.495 176.600 0.248 0.000 1.018 193 E CA -0.618 55.915 56.400 0.221 0.000 0.840 193 E CB 1.158 30.942 29.700 0.139 0.000 1.082 193 E HN 0.685 nan 8.360 nan 0.000 0.395 194 D N -0.863 119.646 120.400 0.180 0.000 2.661 194 D HA 0.366 5.006 4.640 0.000 0.000 0.228 194 D C -1.248 175.071 176.300 0.031 0.000 1.183 194 D CA -0.783 53.263 54.000 0.076 0.000 0.844 194 D CB 1.160 41.965 40.800 0.008 0.000 1.555 194 D HN 0.090 nan 8.370 nan 0.000 0.453 195 V N 0.669 120.571 119.914 -0.020 0.000 2.439 195 V HA 0.328 4.448 4.120 0.000 0.000 0.282 195 V C -0.075 175.984 176.094 -0.058 0.000 1.039 195 V CA -0.574 61.713 62.300 -0.021 0.000 0.913 195 V CB 1.213 33.026 31.823 -0.017 0.000 0.983 195 V HN 0.645 nan 8.190 nan 0.000 0.460 196 E N 4.056 124.237 120.200 -0.032 0.000 2.113 196 E HA 0.470 4.820 4.350 0.000 0.000 0.273 196 E C -1.397 175.178 176.600 -0.041 0.000 0.924 196 E CA -0.488 55.888 56.400 -0.040 0.000 0.764 196 E CB 1.686 31.383 29.700 -0.005 0.000 1.104 196 E HN 0.505 nan 8.360 nan 0.000 0.406 197 V N 3.779 123.653 119.914 -0.068 0.000 2.383 197 V HA 0.218 4.338 4.120 0.000 0.000 0.275 197 V C -0.172 175.897 176.094 -0.041 0.000 1.036 197 V CA -0.615 61.661 62.300 -0.040 0.000 0.889 197 V CB 1.471 33.268 31.823 -0.043 0.000 0.985 197 V HN 0.609 nan 8.190 nan 0.000 0.459 198 S N 5.915 121.599 115.700 -0.026 0.000 2.420 198 S HA 0.499 4.969 4.470 0.000 0.000 0.313 198 S C -0.464 174.093 174.600 -0.071 0.000 1.079 198 S CA -0.373 57.799 58.200 -0.046 0.000 1.104 198 S CB 0.962 64.143 63.200 -0.031 0.000 0.969 198 S HN 0.585 nan 8.310 nan 0.000 0.471 199 L N 4.581 125.717 121.223 -0.145 0.000 2.259 199 L HA 0.493 4.833 4.340 0.000 0.000 0.288 199 L C -0.366 176.467 176.870 -0.062 0.000 1.051 199 L CA -0.287 54.392 54.840 -0.267 0.000 0.824 199 L CB 0.299 41.936 42.059 -0.704 0.000 1.206 199 L HN 0.455 nan 8.230 nan 0.000 0.429 200 N N 5.438 124.105 118.700 -0.055 0.000 2.420 200 N HA 0.466 5.206 4.740 0.000 0.000 0.249 200 N C -1.175 174.350 175.510 0.024 0.000 1.033 200 N CA -0.178 52.859 53.050 -0.021 0.000 0.944 200 N CB 0.238 38.690 38.487 -0.059 0.000 1.113 200 N HN 0.476 nan 8.380 nan 0.000 0.502 201 F N 1.177 121.017 119.950 -0.184 0.000 2.643 201 F HA 0.735 5.262 4.527 0.000 0.000 0.314 201 F C -0.797 174.970 175.800 -0.055 0.000 1.096 201 F CA -1.285 56.618 58.000 -0.163 0.000 0.953 201 F CB 1.386 40.239 39.000 -0.246 0.000 1.345 201 F HN 0.383 nan 8.300 nan 0.000 0.468 202 R N 1.333 121.836 120.500 0.006 0.000 2.739 202 R HA 0.452 4.792 4.340 0.000 0.000 0.271 202 R C -1.684 174.781 176.300 0.275 0.000 1.010 202 R CA -1.213 54.879 56.100 -0.013 0.000 0.897 202 R CB 1.918 32.187 30.300 -0.052 0.000 1.236 202 R HN 0.777 nan 8.270 nan 0.000 0.466 203 K N 2.065 122.607 120.400 0.237 0.000 2.401 203 K HA 0.064 4.385 4.320 0.000 0.000 0.278 203 K C -0.556 176.046 176.600 0.003 0.000 1.018 203 K CA 0.109 56.439 56.287 0.072 0.000 0.981 203 K CB 0.653 33.151 32.500 -0.004 0.000 0.933 203 K HN 0.465 nan 8.250 nan 0.000 0.477 204 K N 1.243 121.613 120.400 -0.050 0.000 2.355 204 K HA 0.066 4.386 4.320 0.000 0.000 0.270 204 K C 0.540 177.119 176.600 -0.035 0.000 1.003 204 K CA -0.233 56.041 56.287 -0.023 0.000 0.957 204 K CB 0.815 33.303 32.500 -0.021 0.000 0.939 204 K HN 0.709 nan 8.250 nan 0.000 0.482 205 G N 0.000 108.789 108.800 -0.018 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 45.089 45.100 -0.018 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925