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 1uw6_1_Q 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 0.000 176.315 176.600 -0.475 0.000 1.382 0 E CA 0.000 56.203 56.400 -0.328 0.000 0.976 0 E CB 0.000 29.620 29.700 -0.134 0.000 0.812 1 F N 2.619 122.608 119.950 0.065 0.000 2.492 1 F HA 0.440 4.967 4.527 -0.000 0.000 0.327 1 F C 0.591 176.383 175.800 -0.013 0.000 1.079 1 F CA -0.614 57.388 58.000 0.003 0.000 0.967 1 F CB 1.167 40.137 39.000 -0.049 0.000 1.169 1 F HN 0.419 nan 8.300 nan 0.000 0.472 2 D N 0.197 120.688 120.400 0.151 0.000 2.478 2 D HA 0.342 4.982 4.640 -0.000 0.000 0.263 2 D C 0.903 177.208 176.300 0.008 0.000 1.153 2 D CA -0.697 53.343 54.000 0.067 0.000 1.038 2 D CB 0.666 41.486 40.800 0.032 0.000 1.120 2 D HN 0.435 nan 8.370 nan 0.000 0.564 3 R N -0.365 120.123 120.500 -0.020 0.000 2.091 3 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 3 R C 2.129 178.379 176.300 -0.084 0.000 1.136 3 R CA 1.878 57.934 56.100 -0.072 0.000 0.959 3 R CB -0.610 29.666 30.300 -0.040 0.000 0.856 3 R HN 0.606 nan 8.270 nan 0.000 0.437 4 A N 1.411 124.205 122.820 -0.044 0.000 1.892 4 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 4 A C 1.576 179.147 177.584 -0.023 0.000 1.188 4 A CA 2.050 54.067 52.037 -0.034 0.000 0.631 4 A CB -0.505 18.473 19.000 -0.036 0.000 0.822 4 A HN 0.231 nan 8.150 nan 0.000 0.447 5 D N -0.049 120.340 120.400 -0.019 0.000 2.097 5 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 5 D C 1.895 178.125 176.300 -0.117 0.000 0.989 5 D CA 1.343 55.351 54.000 0.013 0.000 0.827 5 D CB -0.422 40.453 40.800 0.126 0.000 0.966 5 D HN 0.540 nan 8.370 nan 0.000 0.456 6 I N 0.552 120.949 120.570 -0.288 0.000 2.163 6 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 6 I C 2.426 178.315 176.117 -0.381 0.000 1.085 6 I CA 0.837 61.785 61.300 -0.587 0.000 1.347 6 I CB -0.165 37.256 38.000 -0.966 0.000 1.044 6 I HN -0.049 nan 8.210 nan 0.000 0.408 7 L N -1.012 120.078 121.223 -0.223 0.000 2.109 7 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 7 L C 2.603 179.442 176.870 -0.052 0.000 1.086 7 L CA 1.134 55.896 54.840 -0.130 0.000 0.760 7 L CB -0.689 41.320 42.059 -0.082 0.000 0.910 7 L HN 0.203 nan 8.230 nan 0.000 0.437 8 Y N 1.457 121.679 120.300 -0.130 0.000 2.097 8 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 8 Y C 2.505 178.344 175.900 -0.102 0.000 1.152 8 Y CA 1.921 59.964 58.100 -0.095 0.000 1.136 8 Y CB -0.287 38.128 38.460 -0.075 0.000 0.975 8 Y HN 0.223 nan 8.280 nan 0.000 0.498 9 N N 0.506 119.125 118.700 -0.135 0.000 2.104 9 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 9 N C 2.011 177.397 175.510 -0.207 0.000 1.024 9 N CA 1.991 54.909 53.050 -0.219 0.000 0.853 9 N CB -0.591 37.776 38.487 -0.199 0.000 1.008 9 N HN 0.469 nan 8.380 nan 0.000 0.424 10 I N 0.741 121.207 120.570 -0.174 0.000 2.179 10 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 10 I C 2.637 178.689 176.117 -0.108 0.000 1.088 10 I CA 0.983 62.217 61.300 -0.110 0.000 1.357 10 I CB -0.163 37.784 38.000 -0.088 0.000 1.051 10 I HN 0.112 nan 8.210 nan 0.000 0.409 11 R N 0.450 120.870 120.500 -0.135 0.000 2.081 11 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 11 R C 2.336 178.540 176.300 -0.160 0.000 1.131 11 R CA 1.311 57.339 56.100 -0.120 0.000 0.960 11 R CB -0.022 30.218 30.300 -0.100 0.000 0.856 11 R HN 0.335 nan 8.270 nan 0.000 0.436 12 Q N -0.623 119.010 119.800 -0.278 0.000 2.224 12 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 12 Q C 1.528 177.430 176.000 -0.165 0.000 0.970 12 Q CA 1.931 57.562 55.803 -0.286 0.000 0.865 12 Q CB 0.268 28.707 28.738 -0.498 0.000 0.922 12 Q HN 0.522 nan 8.270 nan 0.000 0.445 13 T N -3.296 111.179 114.554 -0.131 0.000 3.040 13 T HA 0.123 4.473 4.350 -0.000 0.000 0.266 13 T C 0.574 175.252 174.700 -0.038 0.000 1.005 13 T CA 0.014 62.069 62.100 -0.075 0.000 0.906 13 T CB 0.051 68.878 68.868 -0.068 0.000 1.082 13 T HN 0.116 nan 8.240 nan 0.000 0.531 14 S N 2.745 118.424 115.700 -0.036 0.000 2.546 14 S HA 0.226 4.696 4.470 -0.000 0.000 0.290 14 S C 0.130 174.740 174.600 0.016 0.000 1.262 14 S CA -0.656 57.547 58.200 0.005 0.000 1.083 14 S CB 0.151 63.353 63.200 0.003 0.000 0.859 14 S HN 0.262 nan 8.310 nan 0.000 0.495 15 R N 4.031 124.555 120.500 0.040 0.000 2.790 15 R HA 0.271 4.611 4.340 -0.000 0.000 0.274 15 R C -2.064 174.301 176.300 0.108 0.000 1.334 15 R CA -2.222 53.908 56.100 0.049 0.000 1.543 15 R CB 0.491 30.806 30.300 0.025 0.000 1.154 15 R HN 0.579 nan 8.270 nan 0.000 0.601 16 P HA -0.049 nan 4.420 nan 0.000 0.226 16 P C -0.014 177.436 177.300 0.250 0.000 1.153 16 P CA 0.782 63.992 63.100 0.183 0.000 0.777 16 P CB 0.497 32.251 31.700 0.089 0.000 0.794 17 D N -0.665 119.845 120.400 0.184 0.000 2.339 17 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 17 D C 0.310 176.737 176.300 0.210 0.000 1.050 17 D CA 0.301 54.423 54.000 0.203 0.000 0.856 17 D CB 0.378 41.244 40.800 0.109 0.000 0.922 17 D HN 0.066 nan 8.370 nan 0.000 0.518 18 V N 2.438 122.430 119.914 0.131 0.000 2.328 18 V HA 0.207 4.327 4.120 -0.000 0.000 0.278 18 V C 0.499 176.352 176.094 -0.403 0.000 1.021 18 V CA -1.012 61.255 62.300 -0.055 0.000 0.838 18 V CB 1.895 33.687 31.823 -0.052 0.000 0.999 18 V HN 0.046 nan 8.190 nan 0.000 0.447 19 I N 8.291 128.492 120.570 -0.615 0.000 2.668 19 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 19 I C -1.383 174.217 176.117 -0.861 0.000 1.168 19 I CA -1.255 59.242 61.300 -1.338 0.000 1.424 19 I CB 1.398 38.862 38.000 -0.893 0.000 1.377 19 I HN 0.487 nan 8.210 nan 0.000 0.560 20 P HA 0.075 nan 4.420 nan 0.000 0.218 20 P C -0.175 176.949 177.300 -0.294 0.000 1.793 20 P CA -0.181 62.678 63.100 -0.402 0.000 0.941 20 P CB -0.419 31.148 31.700 -0.222 0.000 1.919 21 T N 2.300 116.678 114.554 -0.295 0.000 2.930 21 T HA 0.159 4.509 4.350 -0.000 0.000 0.306 21 T C 0.176 174.809 174.700 -0.112 0.000 1.045 21 T CA 0.189 62.175 62.100 -0.189 0.000 1.134 21 T CB 0.271 69.035 68.868 -0.173 0.000 0.961 21 T HN 0.320 nan 8.240 nan 0.000 0.545 22 Q N 3.746 123.501 119.800 -0.074 0.000 2.323 22 Q HA 0.376 4.716 4.340 -0.000 0.000 0.271 22 Q C -0.483 175.499 176.000 -0.031 0.000 1.048 22 Q CA -0.860 54.916 55.803 -0.046 0.000 0.792 22 Q CB 0.944 29.662 28.738 -0.033 0.000 1.280 22 Q HN 0.780 nan 8.270 nan 0.000 0.441 23 R N 2.462 122.948 120.500 -0.024 0.000 3.516 23 R HA -0.200 4.140 4.340 -0.000 0.000 0.271 23 R C -0.693 175.599 176.300 -0.013 0.000 1.098 23 R CA 0.992 57.083 56.100 -0.016 0.000 0.732 23 R CB -1.545 28.748 30.300 -0.011 0.000 1.152 23 R HN 0.974 nan 8.270 nan 0.000 0.455 24 D N -2.599 117.791 120.400 -0.017 0.000 3.061 24 D HA -0.273 4.367 4.640 -0.000 0.000 0.220 24 D C -0.025 176.271 176.300 -0.006 0.000 1.184 24 D CA 1.656 55.650 54.000 -0.010 0.000 0.922 24 D CB -0.643 40.157 40.800 -0.001 0.000 1.119 24 D HN 0.563 nan 8.370 nan 0.000 0.400 25 R N 1.276 121.769 120.500 -0.011 0.000 2.537 25 R HA 0.235 4.575 4.340 -0.000 0.000 0.280 25 R C -1.988 174.303 176.300 -0.014 0.000 1.058 25 R CA -1.000 55.096 56.100 -0.006 0.000 1.057 25 R CB 0.383 30.681 30.300 -0.004 0.000 0.973 25 R HN 0.068 nan 8.270 nan 0.000 0.438 26 P HA -0.034 nan 4.420 nan 0.000 0.269 26 P C -0.384 176.909 177.300 -0.012 0.000 1.209 26 P CA -0.091 63.005 63.100 -0.007 0.000 0.776 26 P CB 0.545 32.261 31.700 0.026 0.000 0.876 27 V N 2.374 122.261 119.914 -0.044 0.000 2.446 27 V HA 0.151 4.271 4.120 -0.000 0.000 0.276 27 V C 1.097 177.237 176.094 0.078 0.000 1.030 27 V CA -0.050 62.247 62.300 -0.005 0.000 1.033 27 V CB -0.231 31.536 31.823 -0.094 0.000 0.993 27 V HN 0.668 nan 8.190 nan 0.000 0.477 28 A N 6.346 129.231 122.820 0.108 0.000 2.395 28 A HA 0.542 4.862 4.320 -0.000 0.000 0.286 28 A C -0.237 177.465 177.584 0.197 0.000 1.193 28 A CA -0.195 51.917 52.037 0.126 0.000 0.852 28 A CB 0.077 19.137 19.000 0.099 0.000 1.118 28 A HN 0.650 nan 8.150 nan 0.000 0.524 29 V N 3.240 123.268 119.914 0.189 0.000 2.398 29 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 29 V C 0.325 176.534 176.094 0.193 0.000 1.026 29 V CA -0.352 62.091 62.300 0.239 0.000 0.868 29 V CB 1.700 33.635 31.823 0.186 0.000 0.982 29 V HN 0.853 nan 8.190 nan 0.000 0.443 30 S N 3.806 119.632 115.700 0.210 0.000 2.462 30 S HA 0.737 5.207 4.470 -0.000 0.000 0.294 30 S C -0.369 174.327 174.600 0.161 0.000 1.144 30 S CA -0.547 57.746 58.200 0.155 0.000 1.088 30 S CB 1.609 64.888 63.200 0.132 0.000 1.009 30 S HN 0.504 nan 8.310 nan 0.000 0.484 31 V N 1.984 121.972 119.914 0.123 0.000 2.735 31 V HA 0.850 4.970 4.120 -0.000 0.000 0.310 31 V C -0.250 175.889 176.094 0.075 0.000 1.061 31 V CA -0.687 61.679 62.300 0.110 0.000 0.913 31 V CB 1.876 33.760 31.823 0.102 0.000 1.005 31 V HN 0.798 nan 8.190 nan 0.000 0.428 32 S N 4.059 119.798 115.700 0.065 0.000 2.566 32 S HA 0.701 5.171 4.470 -0.000 0.000 0.273 32 S C -1.414 173.186 174.600 -0.000 0.000 1.157 32 S CA -0.581 57.639 58.200 0.034 0.000 0.938 32 S CB 1.156 64.393 63.200 0.061 0.000 1.087 32 S HN 0.642 nan 8.310 nan 0.000 0.474 33 L N 4.826 125.976 121.223 -0.121 0.000 2.272 33 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 33 L C -0.151 176.498 176.870 -0.367 0.000 1.032 33 L CA -0.832 53.819 54.840 -0.316 0.000 0.810 33 L CB 1.253 42.844 42.059 -0.779 0.000 1.205 33 L HN 0.490 nan 8.230 nan 0.000 0.422 34 K N 4.482 124.780 120.400 -0.169 0.000 2.292 34 K HA 0.395 4.715 4.320 -0.000 0.000 0.270 34 K C -0.759 175.721 176.600 -0.200 0.000 1.062 34 K CA -0.424 55.809 56.287 -0.091 0.000 0.916 34 K CB 1.016 33.610 32.500 0.155 0.000 1.166 34 K HN 0.214 nan 8.250 nan 0.000 0.458 35 F N 2.959 122.935 119.950 0.043 0.000 2.467 35 F HA 0.068 4.595 4.527 -0.000 0.000 0.362 35 F C 1.699 177.591 175.800 0.154 0.000 1.090 35 F CA -0.323 57.748 58.000 0.118 0.000 1.202 35 F CB 0.449 39.486 39.000 0.060 0.000 1.113 35 F HN 0.348 nan 8.300 nan 0.000 0.541 36 I N 1.018 121.711 120.570 0.206 0.000 3.300 36 I HA 0.116 4.286 4.170 -0.000 0.000 0.279 36 I C 0.488 176.471 176.117 -0.224 0.000 1.172 36 I CA 0.693 61.946 61.300 -0.078 0.000 1.431 36 I CB -0.509 37.327 38.000 -0.273 0.000 1.240 36 I HN 0.473 nan 8.210 nan 0.000 0.453 37 N N 0.159 118.863 118.700 0.006 0.000 2.484 37 N HA 0.473 5.213 4.740 -0.000 0.000 0.269 37 N C -1.510 174.129 175.510 0.215 0.000 1.237 37 N CA -0.347 52.639 53.050 -0.107 0.000 0.838 37 N CB 3.097 41.525 38.487 -0.099 0.000 1.593 37 N HN -0.148 nan 8.380 nan 0.000 0.485 38 I N 2.976 123.683 120.570 0.229 0.000 2.411 38 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 38 I C 1.160 177.363 176.117 0.142 0.000 1.012 38 I CA -0.298 61.049 61.300 0.078 0.000 1.119 38 I CB 1.668 39.533 38.000 -0.224 0.000 1.261 38 I HN 0.433 nan 8.210 nan 0.000 0.448 39 L N 4.229 125.513 121.223 0.102 0.000 2.298 39 L HA 0.314 4.654 4.340 -0.000 0.000 0.209 39 L C 0.735 177.715 176.870 0.182 0.000 1.084 39 L CA 0.671 55.602 54.840 0.152 0.000 0.816 39 L CB 0.156 42.276 42.059 0.101 0.000 0.967 39 L HN 0.584 nan 8.230 nan 0.000 0.460 40 E N -0.328 119.934 120.200 0.104 0.000 2.363 40 E HA 0.491 4.841 4.350 -0.000 0.000 0.281 40 E C -1.825 174.796 176.600 0.036 0.000 0.953 40 E CA -0.384 56.088 56.400 0.121 0.000 0.778 40 E CB 2.942 32.700 29.700 0.098 0.000 1.220 40 E HN -0.258 nan 8.360 nan 0.000 0.431 41 V N 3.570 123.539 119.914 0.091 0.000 2.760 41 V HA 0.479 4.599 4.120 -0.000 0.000 0.309 41 V C -0.957 175.206 176.094 0.115 0.000 1.077 41 V CA -0.864 61.476 62.300 0.066 0.000 0.910 41 V CB 2.182 34.016 31.823 0.018 0.000 1.008 41 V HN 0.638 nan 8.190 nan 0.000 0.424 42 N N 2.752 121.507 118.700 0.091 0.000 2.540 42 N HA 0.285 5.025 4.740 -0.000 0.000 0.275 42 N C 0.435 175.986 175.510 0.069 0.000 1.053 42 N CA -0.298 52.800 53.050 0.080 0.000 0.876 42 N CB 2.281 40.808 38.487 0.065 0.000 1.284 42 N HN 0.812 nan 8.380 nan 0.000 0.518 43 E N 3.161 123.400 120.200 0.064 0.000 2.274 43 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 43 E C 1.348 177.969 176.600 0.035 0.000 0.996 43 E CA 0.537 56.963 56.400 0.044 0.000 0.840 43 E CB 0.379 30.100 29.700 0.036 0.000 0.772 43 E HN 0.572 nan 8.360 nan 0.000 0.491 44 I N 0.754 121.347 120.570 0.038 0.000 2.193 44 I HA -0.181 3.989 4.170 -0.000 0.000 0.240 44 I C 2.670 178.806 176.117 0.032 0.000 1.084 44 I CA 1.628 62.946 61.300 0.031 0.000 1.365 44 I CB -1.589 36.428 38.000 0.030 0.000 1.064 44 I HN 0.191 nan 8.210 nan 0.000 0.410 45 T N -2.295 112.282 114.554 0.037 0.000 3.081 45 T HA 0.030 4.380 4.350 -0.000 0.000 0.255 45 T C 0.807 175.534 174.700 0.044 0.000 1.113 45 T CA 0.011 62.133 62.100 0.038 0.000 1.082 45 T CB -0.311 68.579 68.868 0.038 0.000 0.939 45 T HN 0.253 nan 8.240 nan 0.000 0.506 46 N N 2.062 120.791 118.700 0.048 0.000 2.727 46 N HA -0.123 4.617 4.740 -0.000 0.000 0.251 46 N C -1.053 174.500 175.510 0.071 0.000 1.040 46 N CA 0.791 53.874 53.050 0.056 0.000 0.712 46 N CB -1.185 37.331 38.487 0.048 0.000 0.912 46 N HN 0.767 nan 8.380 nan 0.000 0.545 47 E N -0.592 119.652 120.200 0.074 0.000 2.266 47 E HA 0.648 4.998 4.350 -0.000 0.000 0.268 47 E C -0.233 176.420 176.600 0.087 0.000 0.879 47 E CA -1.009 55.441 56.400 0.084 0.000 0.762 47 E CB 2.414 32.152 29.700 0.063 0.000 1.199 47 E HN 0.138 nan 8.360 nan 0.000 0.422 48 V N -0.836 119.143 119.914 0.109 0.000 2.789 48 V HA 0.603 4.723 4.120 -0.000 0.000 0.311 48 V C -1.079 175.089 176.094 0.124 0.000 1.073 48 V CA -0.888 61.458 62.300 0.076 0.000 0.921 48 V CB 2.123 33.948 31.823 0.004 0.000 1.009 48 V HN 0.589 nan 8.190 nan 0.000 0.426 49 D N 2.296 122.741 120.400 0.075 0.000 2.344 49 D HA 0.720 5.360 4.640 -0.000 0.000 0.239 49 D C -0.863 175.514 176.300 0.129 0.000 1.064 49 D CA -0.025 54.035 54.000 0.101 0.000 0.829 49 D CB 1.842 42.680 40.800 0.063 0.000 1.129 49 D HN 0.624 nan 8.370 nan 0.000 0.506 50 V N 2.976 123.044 119.914 0.257 0.000 2.962 50 V HA 0.518 4.638 4.120 -0.000 0.000 0.313 50 V C -0.347 175.972 176.094 0.375 0.000 1.099 50 V CA -0.897 61.604 62.300 0.335 0.000 0.971 50 V CB 2.374 34.485 31.823 0.479 0.000 1.028 50 V HN 0.349 nan 8.190 nan 0.000 0.430 51 V N 4.158 124.267 119.914 0.324 0.000 2.409 51 V HA 0.670 4.790 4.120 -0.000 0.000 0.291 51 V C -0.800 175.450 176.094 0.261 0.000 1.020 51 V CA -0.445 61.956 62.300 0.168 0.000 0.848 51 V CB 1.160 33.023 31.823 0.067 0.000 0.990 51 V HN 0.772 nan 8.190 nan 0.000 0.430 52 F N 1.616 121.611 119.950 0.076 0.000 2.613 52 F HA 0.802 5.329 4.527 -0.000 0.000 0.314 52 F C -1.302 174.558 175.800 0.099 0.000 1.075 52 F CA -1.783 56.170 58.000 -0.077 0.000 0.945 52 F CB 1.167 39.970 39.000 -0.328 0.000 1.310 52 F HN 0.306 nan 8.300 nan 0.000 0.467 53 W N 2.295 123.612 121.300 0.027 0.000 2.358 53 W HA 0.391 5.051 4.660 -0.000 0.000 0.307 53 W C -0.026 176.520 176.519 0.045 0.000 1.203 53 W CA -0.926 56.399 57.345 -0.033 0.000 1.279 53 W CB 0.769 30.211 29.460 -0.029 0.000 1.264 53 W HN 0.689 nan 8.180 nan 0.000 0.474 54 Q N 3.024 122.964 119.800 0.233 0.000 2.566 54 Q HA 0.053 4.393 4.340 -0.000 0.000 0.221 54 Q C 0.187 176.237 176.000 0.083 0.000 1.195 54 Q CA -0.161 55.760 55.803 0.197 0.000 0.967 54 Q CB 0.388 29.256 28.738 0.218 0.000 1.337 54 Q HN 0.457 nan 8.270 nan 0.000 0.553 55 Q N 2.602 122.471 119.800 0.116 0.000 2.286 55 Q HA 0.109 4.449 4.340 -0.000 0.000 0.265 55 Q C -1.144 174.929 176.000 0.121 0.000 1.080 55 Q CA 0.379 56.240 55.803 0.096 0.000 0.906 55 Q CB 0.613 29.424 28.738 0.122 0.000 1.227 55 Q HN 0.419 nan 8.270 nan 0.000 0.409 56 T N 3.284 117.931 114.554 0.154 0.000 2.824 56 T HA 0.466 4.816 4.350 -0.000 0.000 0.282 56 T C -0.761 174.151 174.700 0.354 0.000 0.993 56 T CA -0.542 61.732 62.100 0.289 0.000 0.967 56 T CB 1.875 70.975 68.868 0.385 0.000 0.960 56 T HN 0.425 nan 8.240 nan 0.000 0.441 57 T N 3.303 118.094 114.554 0.395 0.000 2.952 57 T HA 0.716 5.066 4.350 -0.000 0.000 0.305 57 T C -1.714 173.250 174.700 0.439 0.000 1.064 57 T CA -0.745 61.497 62.100 0.236 0.000 1.008 57 T CB 0.869 69.808 68.868 0.119 0.000 1.078 57 T HN 0.775 nan 8.240 nan 0.000 0.459 58 W N 1.538 122.905 121.300 0.113 0.000 2.926 58 W HA 0.736 5.396 4.660 -0.000 0.000 0.361 58 W C -1.416 175.167 176.519 0.106 0.000 1.195 58 W CA -0.978 56.443 57.345 0.126 0.000 1.177 58 W CB 0.485 30.070 29.460 0.208 0.000 1.453 58 W HN 0.594 nan 8.180 nan 0.000 0.571 59 S N 1.272 117.120 115.700 0.247 0.000 2.472 59 S HA 0.501 4.971 4.470 -0.000 0.000 0.303 59 S C -1.607 173.127 174.600 0.223 0.000 1.099 59 S CA -0.377 57.879 58.200 0.093 0.000 1.077 59 S CB 1.320 64.561 63.200 0.068 0.000 1.031 59 S HN 0.566 nan 8.310 nan 0.000 0.487 60 D N 2.887 123.360 120.400 0.123 0.000 2.358 60 D HA 0.323 4.963 4.640 -0.000 0.000 0.253 60 D C 0.742 177.081 176.300 0.065 0.000 1.288 60 D CA -0.440 53.653 54.000 0.153 0.000 0.950 60 D CB 0.849 41.822 40.800 0.288 0.000 1.197 60 D HN 0.657 nan 8.370 nan 0.000 0.550 61 R N 0.535 121.053 120.500 0.031 0.000 2.285 61 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 61 R C 1.761 178.072 176.300 0.017 0.000 1.068 61 R CA 1.310 57.415 56.100 0.008 0.000 1.004 61 R CB -0.028 30.269 30.300 -0.005 0.000 0.873 61 R HN 0.430 nan 8.270 nan 0.000 0.467 62 T N -1.490 113.080 114.554 0.027 0.000 3.051 62 T HA -0.004 4.346 4.350 -0.000 0.000 0.269 62 T C 1.674 176.409 174.700 0.058 0.000 1.127 62 T CA 0.707 62.827 62.100 0.032 0.000 1.107 62 T CB -0.054 68.827 68.868 0.021 0.000 0.898 62 T HN 0.173 nan 8.240 nan 0.000 0.517 63 L N 0.390 121.662 121.223 0.081 0.000 2.477 63 L HA 0.428 4.768 4.340 -0.000 0.000 0.220 63 L C 1.770 178.765 176.870 0.210 0.000 1.106 63 L CA -0.260 54.662 54.840 0.137 0.000 0.851 63 L CB -0.537 41.610 42.059 0.147 0.000 0.994 63 L HN 0.282 nan 8.230 nan 0.000 0.462 64 A N 0.775 123.651 122.820 0.093 0.000 2.498 64 A HA 0.213 4.533 4.320 -0.000 0.000 0.239 64 A C -0.791 176.878 177.584 0.141 0.000 1.068 64 A CA 0.028 52.068 52.037 0.004 0.000 0.766 64 A CB -0.227 18.734 19.000 -0.066 0.000 1.003 64 A HN 0.410 nan 8.150 nan 0.000 0.497 65 W N 1.745 123.020 121.300 -0.043 0.000 3.031 65 W HA 0.574 5.234 4.660 0.000 0.000 0.337 65 W C -0.640 175.915 176.519 0.060 0.000 1.187 65 W CA -1.216 56.102 57.345 -0.045 0.000 1.166 65 W CB 0.906 30.250 29.460 -0.193 0.000 1.437 65 W HN 0.544 nan 8.180 nan 0.000 0.551 66 N N 1.458 120.365 118.700 0.346 0.000 2.452 66 N HA 0.050 4.790 4.740 -0.000 0.000 0.266 66 N C 0.201 175.941 175.510 0.382 0.000 1.175 66 N CA 0.581 53.795 53.050 0.274 0.000 0.945 66 N CB 1.714 40.389 38.487 0.314 0.000 1.063 66 N HN 0.633 nan 8.380 nan 0.000 0.472 67 S N 1.688 117.457 115.700 0.115 0.000 2.540 67 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 67 S C 1.284 175.917 174.600 0.055 0.000 1.008 67 S CA 0.263 58.540 58.200 0.129 0.000 0.939 67 S CB -0.042 63.093 63.200 -0.110 0.000 0.865 67 S HN 0.580 nan 8.310 nan 0.000 0.499 68 S N 1.191 116.864 115.700 -0.044 0.000 2.423 68 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 68 S C 0.809 175.080 174.600 -0.548 0.000 1.028 68 S CA 1.190 59.216 58.200 -0.290 0.000 1.000 68 S CB -0.538 62.449 63.200 -0.355 0.000 0.797 68 S HN 0.753 nan 8.310 nan 0.000 0.487 69 H N -0.206 118.904 119.070 0.066 0.000 2.777 69 H HA 0.534 5.090 4.556 -0.000 0.000 0.244 69 H C -0.521 174.852 175.328 0.075 0.000 1.185 69 H CA -0.215 55.858 56.048 0.042 0.000 0.945 69 H CB 0.488 30.246 29.762 -0.008 0.000 1.994 69 H HN 0.200 nan 8.280 nan 0.000 0.638 70 S N 1.128 116.957 115.700 0.214 0.000 2.618 70 S HA 0.417 4.887 4.470 -0.000 0.000 0.277 70 S C -2.647 172.114 174.600 0.268 0.000 1.138 70 S CA -1.196 57.167 58.200 0.272 0.000 0.844 70 S CB 2.653 66.134 63.200 0.468 0.000 1.127 70 S HN -0.025 nan 8.310 nan 0.000 0.474 71 P HA 0.076 nan 4.420 nan 0.000 0.265 71 P C -0.061 177.484 177.300 0.408 0.000 1.187 71 P CA 0.241 63.483 63.100 0.237 0.000 0.766 71 P CB 0.300 32.101 31.700 0.168 0.000 0.820 72 D N 1.626 122.195 120.400 0.282 0.000 2.369 72 D HA 0.003 4.643 4.640 -0.000 0.000 0.211 72 D C -0.063 176.378 176.300 0.235 0.000 1.077 72 D CA 0.402 54.536 54.000 0.224 0.000 0.842 72 D CB 0.508 41.323 40.800 0.026 0.000 0.947 72 D HN 0.406 nan 8.370 nan 0.000 0.509 73 Q N -0.031 119.961 119.800 0.320 0.000 2.377 73 Q HA 0.534 4.874 4.340 -0.000 0.000 0.279 73 Q C -1.185 174.961 176.000 0.244 0.000 1.049 73 Q CA -1.067 54.900 55.803 0.273 0.000 0.825 73 Q CB 3.345 32.152 28.738 0.114 0.000 1.401 73 Q HN 0.092 nan 8.270 nan 0.000 0.404 74 V N -2.039 117.999 119.914 0.205 0.000 3.114 74 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 74 V C -0.626 175.497 176.094 0.047 0.000 1.168 74 V CA -0.847 61.497 62.300 0.072 0.000 1.015 74 V CB 2.115 33.919 31.823 -0.032 0.000 1.050 74 V HN 0.682 nan 8.190 nan 0.000 0.433 75 S N 1.384 117.092 115.700 0.014 0.000 2.499 75 S HA 0.778 5.248 4.470 -0.000 0.000 0.279 75 S C -0.363 174.234 174.600 -0.006 0.000 1.219 75 S CA -0.477 57.727 58.200 0.006 0.000 1.062 75 S CB 1.261 64.461 63.200 -0.001 0.000 0.978 75 S HN 0.834 nan 8.310 nan 0.000 0.489 76 V N 5.164 125.076 119.914 -0.004 0.000 2.638 76 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 76 V C -2.521 173.559 176.094 -0.023 0.000 1.052 76 V CA -2.356 59.935 62.300 -0.015 0.000 0.885 76 V CB 1.785 33.604 31.823 -0.007 0.000 0.999 76 V HN 0.589 nan 8.190 nan 0.000 0.424 77 P HA 0.152 nan 4.420 nan 0.000 0.265 77 P C 1.150 178.408 177.300 -0.071 0.000 1.193 77 P CA 0.043 63.118 63.100 -0.042 0.000 0.765 77 P CB 0.443 32.123 31.700 -0.033 0.000 0.823 78 I N 1.025 121.515 120.570 -0.133 0.000 2.567 78 I HA -0.200 3.970 4.170 -0.000 0.000 0.257 78 I C 1.669 177.714 176.117 -0.121 0.000 1.184 78 I CA 1.651 62.831 61.300 -0.200 0.000 1.451 78 I CB -0.841 36.889 38.000 -0.451 0.000 1.089 78 I HN 0.231 nan 8.210 nan 0.000 0.441 79 S N 0.384 116.033 115.700 -0.085 0.000 2.442 79 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 79 S C 1.788 176.371 174.600 -0.029 0.000 1.007 79 S CA 1.295 59.463 58.200 -0.054 0.000 0.965 79 S CB -0.662 62.513 63.200 -0.042 0.000 0.773 79 S HN 0.535 nan 8.310 nan 0.000 0.504 80 S N 0.732 116.417 115.700 -0.024 0.000 2.575 80 S HA 0.463 4.933 4.470 -0.000 0.000 0.215 80 S C 0.116 174.734 174.600 0.031 0.000 0.966 80 S CA -0.283 57.914 58.200 -0.005 0.000 0.911 80 S CB -0.193 62.997 63.200 -0.017 0.000 0.780 80 S HN 0.435 nan 8.310 nan 0.000 0.514 81 L N 0.091 121.341 121.223 0.045 0.000 2.370 81 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 81 L C -0.753 176.221 176.870 0.175 0.000 1.002 81 L CA -0.973 53.948 54.840 0.134 0.000 0.818 81 L CB 1.539 43.692 42.059 0.157 0.000 1.325 81 L HN 0.331 nan 8.230 nan 0.000 0.418 82 W N 3.322 124.667 121.300 0.074 0.000 2.210 82 W HA 0.449 5.109 4.660 -0.000 0.000 0.330 82 W C -1.054 175.467 176.519 0.003 0.000 1.334 82 W CA 0.144 57.501 57.345 0.021 0.000 1.227 82 W CB 0.714 30.176 29.460 0.003 0.000 1.178 82 W HN 0.099 nan 8.180 nan 0.000 0.560 83 V N 8.544 127.835 119.914 -1.038 0.000 2.709 83 V HA 0.347 4.467 4.120 -0.000 0.000 0.308 83 V C -1.826 173.122 176.094 -1.910 0.000 1.062 83 V CA -2.145 59.411 62.300 -1.240 0.000 0.901 83 V CB 2.007 33.491 31.823 -0.565 0.000 1.003 83 V HN 0.463 nan 8.190 nan 0.000 0.425 84 P HA 0.112 nan 4.420 nan 0.000 0.265 84 P C -0.417 176.565 177.300 -0.531 0.000 1.193 84 P CA -0.068 62.341 63.100 -1.152 0.000 0.765 84 P CB 0.373 31.668 31.700 -0.675 0.000 0.823 85 D N 3.480 123.740 120.400 -0.234 0.000 3.032 85 D HA 0.025 4.665 4.640 -0.000 0.000 0.241 85 D C 0.098 176.429 176.300 0.052 0.000 1.196 85 D CA -0.061 53.907 54.000 -0.052 0.000 0.927 85 D CB -0.710 40.145 40.800 0.091 0.000 1.129 85 D HN 0.275 nan 8.370 nan 0.000 0.458 86 L N 0.396 121.627 121.223 0.013 0.000 2.485 86 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 86 L C 0.669 177.598 176.870 0.099 0.000 1.207 86 L CA -0.155 54.745 54.840 0.101 0.000 0.855 86 L CB 0.602 42.716 42.059 0.091 0.000 1.114 86 L HN 0.263 nan 8.230 nan 0.000 0.485 87 A N 2.527 125.447 122.820 0.167 0.000 2.515 87 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 87 A C -0.665 177.048 177.584 0.215 0.000 1.059 87 A CA -0.552 51.528 52.037 0.072 0.000 0.698 87 A CB 1.644 20.530 19.000 -0.189 0.000 1.289 87 A HN 0.736 nan 8.150 nan 0.000 0.404 88 A N 0.792 123.727 122.820 0.191 0.000 2.302 88 A HA 0.552 4.872 4.320 -0.000 0.000 0.295 88 A C 0.009 177.772 177.584 0.299 0.000 1.235 88 A CA -0.303 51.932 52.037 0.331 0.000 0.876 88 A CB -0.320 18.962 19.000 0.470 0.000 1.133 88 A HN 0.833 nan 8.150 nan 0.000 0.533 89 Y N 1.964 122.383 120.300 0.199 0.000 2.352 89 Y HA -0.138 4.412 4.550 0.000 0.000 0.292 89 Y C 1.971 177.977 175.900 0.175 0.000 1.136 89 Y CA 1.932 60.160 58.100 0.213 0.000 1.227 89 Y CB 0.061 38.669 38.460 0.246 0.000 0.991 89 Y HN 0.826 nan 8.280 nan 0.000 0.545 90 N N -0.068 118.849 118.700 0.361 0.000 2.251 90 N HA 0.215 4.955 4.740 -0.000 0.000 0.217 90 N C -0.006 175.683 175.510 0.297 0.000 1.124 90 N CA 0.281 53.504 53.050 0.289 0.000 0.843 90 N CB -0.185 38.455 38.487 0.256 0.000 1.024 90 N HN 0.035 nan 8.380 nan 0.000 0.501 91 A N 1.159 124.103 122.820 0.207 0.000 2.425 91 A HA 0.447 4.767 4.320 -0.000 0.000 0.249 91 A C 1.086 178.606 177.584 -0.107 0.000 1.084 91 A CA -0.591 51.390 52.037 -0.093 0.000 0.781 91 A CB -0.055 18.837 19.000 -0.178 0.000 1.019 91 A HN 0.499 nan 8.150 nan 0.000 0.490 92 I N -0.084 120.384 120.570 -0.170 0.000 4.147 92 I HA 0.295 4.465 4.170 -0.000 0.000 0.329 92 I C 0.329 176.371 176.117 -0.126 0.000 1.424 92 I CA 0.172 61.411 61.300 -0.101 0.000 1.127 92 I CB -0.041 37.934 38.000 -0.042 0.000 1.128 92 I HN 0.445 nan 8.210 nan 0.000 0.417 93 S N 0.569 116.158 115.700 -0.186 0.000 2.627 93 S HA 0.554 5.024 4.470 -0.000 0.000 0.283 93 S C -0.608 173.891 174.600 -0.168 0.000 1.127 93 S CA -0.980 57.128 58.200 -0.155 0.000 0.863 93 S CB 1.778 64.893 63.200 -0.141 0.000 1.121 93 S HN 0.235 nan 8.310 nan 0.000 0.479 94 K N 0.577 120.898 120.400 -0.132 0.000 2.355 94 K HA 0.317 4.637 4.320 -0.000 0.000 0.270 94 K C -2.733 173.798 176.600 -0.114 0.000 1.003 94 K CA -1.508 54.704 56.287 -0.125 0.000 0.957 94 K CB -0.689 31.750 32.500 -0.103 0.000 0.939 94 K HN 0.389 nan 8.250 nan 0.000 0.482 95 P HA 0.016 nan 4.420 nan 0.000 0.265 95 P C -0.738 176.519 177.300 -0.072 0.000 1.222 95 P CA 0.187 63.247 63.100 -0.067 0.000 0.767 95 P CB 0.323 32.011 31.700 -0.020 0.000 0.801 96 E N 3.088 123.239 120.200 -0.082 0.000 2.129 96 E HA 0.201 4.551 4.350 -0.000 0.000 0.283 96 E C -0.656 175.894 176.600 -0.083 0.000 1.080 96 E CA -0.606 55.751 56.400 -0.071 0.000 0.867 96 E CB 0.455 30.117 29.700 -0.064 0.000 1.056 96 E HN 0.160 nan 8.360 nan 0.000 0.404 97 V N 7.188 127.066 119.914 -0.061 0.000 2.432 97 V HA 0.052 4.172 4.120 -0.000 0.000 0.271 97 V C 1.103 177.167 176.094 -0.050 0.000 1.046 97 V CA -0.055 62.209 62.300 -0.059 0.000 0.945 97 V CB 1.072 32.886 31.823 -0.016 0.000 0.992 97 V HN 0.787 nan 8.190 nan 0.000 0.471 98 L N 3.727 124.914 121.223 -0.060 0.000 2.554 98 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 98 L C 1.075 177.920 176.870 -0.041 0.000 1.104 98 L CA 0.338 55.153 54.840 -0.042 0.000 0.866 98 L CB -0.014 42.028 42.059 -0.029 0.000 1.047 98 L HN 0.812 nan 8.230 nan 0.000 0.468 99 T N -3.219 111.301 114.554 -0.056 0.000 2.940 99 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 99 T C -2.625 172.056 174.700 -0.032 0.000 1.045 99 T CA -2.070 59.990 62.100 -0.066 0.000 1.018 99 T CB 1.253 70.043 68.868 -0.130 0.000 1.151 99 T HN -0.274 nan 8.240 nan 0.000 0.529 100 P HA 0.176 nan 4.420 nan 0.000 0.265 100 P C -0.473 176.856 177.300 0.048 0.000 1.193 100 P CA -0.138 62.961 63.100 -0.002 0.000 0.765 100 P CB 0.169 31.860 31.700 -0.015 0.000 0.823 101 Q N 2.118 121.957 119.800 0.064 0.000 3.247 101 Q HA 0.255 4.595 4.340 -0.000 0.000 0.326 101 Q C -0.504 175.543 176.000 0.078 0.000 1.402 101 Q CA -0.050 55.833 55.803 0.133 0.000 0.994 101 Q CB -0.296 28.483 28.738 0.069 0.000 1.647 101 Q HN 0.408 nan 8.270 nan 0.000 0.523 102 L N 0.394 121.696 121.223 0.131 0.000 2.346 102 L HA 0.772 5.112 4.340 -0.000 0.000 0.276 102 L C -0.259 176.701 176.870 0.151 0.000 1.006 102 L CA -0.996 53.885 54.840 0.069 0.000 0.817 102 L CB 1.671 43.750 42.059 0.033 0.000 1.272 102 L HN 0.219 nan 8.230 nan 0.000 0.421 103 A N 2.410 125.271 122.820 0.069 0.000 2.320 103 A HA 0.786 5.106 4.320 -0.000 0.000 0.334 103 A C -0.612 176.992 177.584 0.034 0.000 1.147 103 A CA -0.598 51.501 52.037 0.103 0.000 0.820 103 A CB 1.305 20.317 19.000 0.020 0.000 1.218 103 A HN 0.689 nan 8.150 nan 0.000 0.482 104 R N 0.793 121.300 120.500 0.012 0.000 2.229 104 R HA 0.539 4.879 4.340 -0.000 0.000 0.328 104 R C -1.431 174.851 176.300 -0.030 0.000 1.009 104 R CA -0.003 56.094 56.100 -0.005 0.000 0.864 104 R CB 0.801 31.093 30.300 -0.014 0.000 1.085 104 R HN 0.424 nan 8.270 nan 0.000 0.453 105 V N 5.728 125.660 119.914 0.030 0.000 2.409 105 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 105 V C -0.271 175.897 176.094 0.124 0.000 1.020 105 V CA -0.893 61.440 62.300 0.055 0.000 0.848 105 V CB 1.761 33.663 31.823 0.133 0.000 0.990 105 V HN 0.503 nan 8.190 nan 0.000 0.430 106 V N 3.944 123.840 119.914 -0.030 0.000 2.644 106 V HA 0.199 4.319 4.120 -0.000 0.000 0.295 106 V C 1.566 177.374 176.094 -0.476 0.000 1.053 106 V CA 0.401 62.614 62.300 -0.144 0.000 0.987 106 V CB 1.762 33.497 31.823 -0.147 0.000 1.006 106 V HN 1.069 nan 8.190 nan 0.000 0.472 107 S N 1.461 116.614 115.700 -0.912 0.000 2.465 107 S HA -0.187 4.283 4.470 -0.000 0.000 0.241 107 S C 1.110 175.192 174.600 -0.863 0.000 1.000 107 S CA 1.332 58.477 58.200 -1.757 0.000 0.964 107 S CB -0.504 61.694 63.200 -1.671 0.000 0.763 107 S HN 0.972 nan 8.310 nan 0.000 0.512 108 D N 0.021 120.137 120.400 -0.473 0.000 2.340 108 D HA 0.275 4.915 4.640 -0.000 0.000 0.220 108 D C 1.395 177.580 176.300 -0.193 0.000 1.039 108 D CA 0.586 54.420 54.000 -0.276 0.000 0.866 108 D CB -0.575 40.113 40.800 -0.187 0.000 0.913 108 D HN 0.596 nan 8.370 nan 0.000 0.523 109 G N -0.294 108.384 108.800 -0.203 0.000 2.179 109 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 109 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 109 G C -0.120 174.710 174.900 -0.117 0.000 0.990 109 G CA -0.308 44.731 45.100 -0.101 0.000 0.646 109 G HN 0.275 nan 8.290 nan 0.000 0.517 110 E N 0.383 120.493 120.200 -0.151 0.000 2.360 110 E HA 0.488 4.838 4.350 -0.000 0.000 0.269 110 E C 0.292 176.736 176.600 -0.260 0.000 1.022 110 E CA -0.053 56.238 56.400 -0.183 0.000 0.887 110 E CB 1.877 31.494 29.700 -0.138 0.000 0.990 110 E HN 0.313 nan 8.360 nan 0.000 0.426 111 V N 3.724 123.356 119.914 -0.470 0.000 2.604 111 V HA 0.376 4.496 4.120 -0.000 0.000 0.305 111 V C -0.471 175.284 176.094 -0.565 0.000 1.043 111 V CA -1.023 60.901 62.300 -0.627 0.000 0.888 111 V CB 1.832 32.948 31.823 -1.177 0.000 0.995 111 V HN 0.439 nan 8.190 nan 0.000 0.429 112 L N 4.819 125.853 121.223 -0.314 0.000 2.343 112 L HA 0.643 4.983 4.340 -0.000 0.000 0.278 112 L C -1.542 175.329 176.870 0.002 0.000 0.996 112 L CA -0.335 54.419 54.840 -0.144 0.000 0.831 112 L CB 1.388 43.404 42.059 -0.071 0.000 1.232 112 L HN 0.665 nan 8.230 nan 0.000 0.413 113 Y N 6.065 126.339 120.300 -0.045 0.000 2.331 113 Y HA 0.663 5.213 4.550 -0.000 0.000 0.334 113 Y C -0.952 174.988 175.900 0.066 0.000 0.960 113 Y CA -1.292 56.840 58.100 0.054 0.000 1.130 113 Y CB 1.819 40.416 38.460 0.227 0.000 1.164 113 Y HN 0.743 nan 8.280 nan 0.000 0.458 114 M N 10.473 129.842 119.600 -0.383 0.000 2.067 114 M HA 0.393 4.873 4.480 -0.000 0.000 0.214 114 M C -2.929 173.080 176.300 -0.485 0.000 0.891 114 M CA -1.708 53.380 55.300 -0.355 0.000 0.697 114 M CB 0.836 33.319 32.600 -0.195 0.000 1.616 114 M HN 0.353 nan 8.290 nan 0.000 0.354 115 P HA 0.139 nan 4.420 nan 0.000 0.275 115 P C -0.606 176.542 177.300 -0.253 0.000 1.227 115 P CA -0.036 62.795 63.100 -0.449 0.000 0.781 115 P CB 1.404 32.821 31.700 -0.471 0.000 0.906 116 S N 2.571 118.155 115.700 -0.194 0.000 2.523 116 S HA 0.404 4.874 4.470 -0.000 0.000 0.275 116 S C -0.113 174.393 174.600 -0.157 0.000 1.281 116 S CA -0.571 57.619 58.200 -0.017 0.000 1.050 116 S CB -0.639 62.610 63.200 0.081 0.000 0.937 116 S HN 0.259 nan 8.310 nan 0.000 0.492 117 I N 4.748 125.103 120.570 -0.360 0.000 2.498 117 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 117 I C 0.070 175.869 176.117 -0.530 0.000 1.032 117 I CA -0.730 60.265 61.300 -0.509 0.000 1.073 117 I CB 2.037 39.607 38.000 -0.716 0.000 1.251 117 I HN 0.539 nan 8.210 nan 0.000 0.426 118 R N 5.791 126.144 120.500 -0.245 0.000 2.393 118 R HA 0.597 4.937 4.340 -0.000 0.000 0.310 118 R C -1.127 175.133 176.300 -0.066 0.000 0.968 118 R CA -0.300 55.736 56.100 -0.108 0.000 0.867 118 R CB 1.714 31.987 30.300 -0.046 0.000 1.124 118 R HN 0.746 nan 8.270 nan 0.000 0.450 119 Q N 2.678 122.500 119.800 0.036 0.000 2.472 119 Q HA 0.304 4.644 4.340 -0.000 0.000 0.281 119 Q C -1.746 174.131 176.000 -0.205 0.000 0.997 119 Q CA -0.870 54.865 55.803 -0.114 0.000 0.828 119 Q CB 2.176 30.836 28.738 -0.131 0.000 1.443 119 Q HN 0.602 nan 8.270 nan 0.000 0.390 120 R N 1.392 121.640 120.500 -0.419 0.000 2.604 120 R HA 0.719 5.059 4.340 -0.000 0.000 0.287 120 R C -1.549 174.444 176.300 -0.512 0.000 0.970 120 R CA -0.104 55.834 56.100 -0.271 0.000 0.946 120 R CB 0.956 31.178 30.300 -0.131 0.000 1.127 120 R HN 0.467 nan 8.270 nan 0.000 0.473 121 F N 0.447 120.425 119.950 0.045 0.000 2.591 121 F HA 0.284 4.811 4.527 0.000 0.000 0.309 121 F C -0.100 175.720 175.800 0.034 0.000 1.098 121 F CA -0.821 57.203 58.000 0.041 0.000 0.937 121 F CB 2.360 41.383 39.000 0.037 0.000 1.250 121 F HN 0.348 nan 8.300 nan 0.000 0.447 122 S N 2.812 118.653 115.700 0.235 0.000 2.452 122 S HA 0.762 5.232 4.470 -0.000 0.000 0.284 122 S C -0.583 174.105 174.600 0.146 0.000 1.171 122 S CA -0.212 58.079 58.200 0.151 0.000 1.064 122 S CB -0.194 63.074 63.200 0.113 0.000 0.967 122 S HN 0.938 nan 8.310 nan 0.000 0.484 123 c N 2.493 121.159 118.600 0.109 0.000 3.259 123 c HA 0.535 5.105 4.570 -0.000 0.000 0.344 123 c C -0.874 173.253 174.090 0.061 0.000 1.401 123 c CA -1.067 55.308 56.329 0.077 0.000 1.219 123 c CB 0.383 42.926 42.510 0.056 0.000 1.521 123 c HN 0.653 nan 8.230 nan 0.000 0.455 124 D N 0.823 121.248 120.400 0.041 0.000 2.349 124 D HA 0.324 4.964 4.640 -0.000 0.000 0.266 124 D C 0.869 177.184 176.300 0.024 0.000 1.293 124 D CA 0.306 54.320 54.000 0.023 0.000 0.926 124 D CB 1.010 41.812 40.800 0.003 0.000 1.090 124 D HN 0.475 nan 8.370 nan 0.000 0.502 125 V N 2.654 122.583 119.914 0.025 0.000 3.650 125 V HA -0.026 4.094 4.120 -0.000 0.000 0.271 125 V C 1.035 177.098 176.094 -0.052 0.000 1.281 125 V CA 0.267 62.574 62.300 0.012 0.000 1.120 125 V CB -0.486 31.375 31.823 0.063 0.000 0.856 125 V HN 0.615 nan 8.190 nan 0.000 0.443 126 S N 1.224 116.900 115.700 -0.041 0.000 2.552 126 S HA 0.383 4.853 4.470 -0.000 0.000 0.289 126 S C 1.333 175.879 174.600 -0.090 0.000 1.304 126 S CA 0.519 58.689 58.200 -0.049 0.000 1.063 126 S CB 0.747 63.928 63.200 -0.031 0.000 0.848 126 S HN 1.311 nan 8.310 nan 0.000 0.499 127 G N 1.198 109.948 108.800 -0.085 0.000 2.176 127 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 127 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 127 G C 0.618 175.425 174.900 -0.156 0.000 0.979 127 G CA 0.190 45.226 45.100 -0.106 0.000 0.641 127 G HN 1.394 nan 8.290 nan 0.000 0.530 128 V N 0.611 120.412 119.914 -0.189 0.000 2.469 128 V HA -0.029 4.091 4.120 -0.000 0.000 0.251 128 V C 1.874 177.901 176.094 -0.110 0.000 1.064 128 V CA 3.022 65.163 62.300 -0.265 0.000 1.066 128 V CB 0.022 31.704 31.823 -0.236 0.000 0.667 128 V HN 0.453 nan 8.190 nan 0.000 0.461 129 D N -0.208 120.162 120.400 -0.050 0.000 2.395 129 D HA 0.122 4.762 4.640 -0.000 0.000 0.226 129 D C 0.646 176.925 176.300 -0.034 0.000 1.146 129 D CA 0.565 54.554 54.000 -0.018 0.000 0.830 129 D CB -0.146 40.658 40.800 0.006 0.000 0.958 129 D HN 0.701 nan 8.370 nan 0.000 0.501 130 T N -3.976 110.544 114.554 -0.057 0.000 2.922 130 T HA 0.294 4.644 4.350 -0.000 0.000 0.281 130 T C 1.181 175.848 174.700 -0.055 0.000 1.005 130 T CA -0.688 61.381 62.100 -0.051 0.000 0.982 130 T CB 1.588 70.424 68.868 -0.055 0.000 1.158 130 T HN -0.035 nan 8.240 nan 0.000 0.566 131 E N -0.021 120.152 120.200 -0.045 0.000 2.152 131 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 131 E C 1.900 178.468 176.600 -0.054 0.000 0.983 131 E CA 0.937 57.311 56.400 -0.043 0.000 0.818 131 E CB -0.218 29.463 29.700 -0.032 0.000 0.758 131 E HN 0.622 nan 8.360 nan 0.000 0.467 132 S N -0.085 115.579 115.700 -0.061 0.000 2.436 132 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 132 S C 0.864 175.403 174.600 -0.101 0.000 1.014 132 S CA 0.476 58.634 58.200 -0.069 0.000 0.950 132 S CB -0.032 63.130 63.200 -0.063 0.000 0.784 132 S HN 0.633 nan 8.310 nan 0.000 0.504 133 G N 1.016 109.740 108.800 -0.128 0.000 2.828 133 G HA2 0.110 4.070 3.960 -0.000 0.000 0.463 133 G HA3 0.110 4.070 3.960 -0.000 0.000 0.463 133 G C -0.292 174.449 174.900 -0.265 0.000 1.394 133 G CA -0.710 44.261 45.100 -0.215 0.000 0.862 133 G HN 0.824 nan 8.290 nan 0.000 0.540 134 A N -0.864 121.675 122.820 -0.469 0.000 2.282 134 A HA 0.884 5.204 4.320 -0.000 0.000 0.319 134 A C 0.431 177.849 177.584 -0.277 0.000 1.121 134 A CA 0.606 52.397 52.037 -0.410 0.000 0.836 134 A CB 1.250 19.903 19.000 -0.578 0.000 1.146 134 A HN 1.598 nan 8.150 nan 0.000 0.494 135 T N 1.173 115.656 114.554 -0.120 0.000 2.864 135 T HA 0.336 4.686 4.350 -0.000 0.000 0.310 135 T C -0.761 173.942 174.700 0.005 0.000 1.040 135 T CA -0.180 61.895 62.100 -0.040 0.000 0.977 135 T CB 0.346 69.184 68.868 -0.051 0.000 0.976 135 T HN 0.758 nan 8.240 nan 0.000 0.459 136 c N 5.096 123.729 118.600 0.054 0.000 2.285 136 c HA 0.631 5.201 4.570 -0.000 0.000 0.335 136 c C 0.527 174.569 174.090 -0.081 0.000 1.267 136 c CA -0.785 55.547 56.329 0.006 0.000 1.762 136 c CB -0.624 41.887 42.510 0.002 0.000 2.365 136 c HN 0.923 nan 8.230 nan 0.000 0.527 137 R N 5.539 126.001 120.500 -0.063 0.000 2.255 137 R HA 0.653 4.993 4.340 -0.000 0.000 0.326 137 R C -0.894 175.343 176.300 -0.106 0.000 0.986 137 R CA -0.338 55.720 56.100 -0.071 0.000 0.847 137 R CB 0.535 30.816 30.300 -0.031 0.000 1.111 137 R HN 0.816 nan 8.270 nan 0.000 0.452 138 I N 4.545 125.020 120.570 -0.157 0.000 2.362 138 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 138 I C -0.238 175.835 176.117 -0.073 0.000 0.994 138 I CA -0.677 60.496 61.300 -0.212 0.000 1.158 138 I CB 1.765 39.461 38.000 -0.506 0.000 1.315 138 I HN 0.459 nan 8.210 nan 0.000 0.451 139 K N 7.861 128.278 120.400 0.028 0.000 2.265 139 K HA 0.651 4.971 4.320 -0.000 0.000 0.267 139 K C -1.400 175.298 176.600 0.163 0.000 0.994 139 K CA -0.421 55.898 56.287 0.052 0.000 0.860 139 K CB 1.150 33.658 32.500 0.013 0.000 1.099 139 K HN 0.550 nan 8.250 nan 0.000 0.448 140 I N 3.008 123.657 120.570 0.132 0.000 2.498 140 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 140 I C -0.014 176.240 176.117 0.228 0.000 1.032 140 I CA -0.496 60.938 61.300 0.223 0.000 1.073 140 I CB 2.344 40.433 38.000 0.148 0.000 1.251 140 I HN 0.835 nan 8.210 nan 0.000 0.426 141 G N 2.457 111.481 108.800 0.375 0.000 2.649 141 G HA2 0.407 4.367 3.960 -0.000 0.000 0.290 141 G HA3 0.407 4.367 3.960 -0.000 0.000 0.290 141 G C -1.439 173.697 174.900 0.394 0.000 1.426 141 G CA -0.609 44.703 45.100 0.354 0.000 0.794 141 G HN 0.454 nan 8.290 nan 0.000 0.483 142 S N -0.203 115.700 115.700 0.338 0.000 2.537 142 S HA 0.043 4.513 4.470 -0.000 0.000 0.286 142 S C 1.047 175.869 174.600 0.369 0.000 1.299 142 S CA -0.205 58.195 58.200 0.334 0.000 1.067 142 S CB 0.133 63.537 63.200 0.340 0.000 0.864 142 S HN 0.572 nan 8.310 nan 0.000 0.494 143 W N 3.912 125.256 121.300 0.073 0.000 2.418 143 W HA -0.097 4.563 4.660 -0.000 0.000 0.292 143 W C 1.584 178.044 176.519 -0.098 0.000 1.213 143 W CA 1.517 58.808 57.345 -0.089 0.000 1.283 143 W CB -0.140 29.232 29.460 -0.146 0.000 1.119 143 W HN 0.909 nan 8.180 nan 0.000 0.542 144 T N -4.195 110.403 114.554 0.073 0.000 3.058 144 T HA 0.165 4.515 4.350 -0.000 0.000 0.278 144 T C -0.610 174.100 174.700 0.016 0.000 0.974 144 T CA -0.207 61.863 62.100 -0.050 0.000 0.893 144 T CB -0.305 68.509 68.868 -0.091 0.000 1.138 144 T HN -0.063 nan 8.240 nan 0.000 0.529 145 H N 2.928 122.138 119.070 0.232 0.000 2.504 145 H HA 0.430 4.986 4.556 -0.000 0.000 0.322 145 H C 0.626 175.971 175.328 0.028 0.000 1.055 145 H CA -0.845 55.240 56.048 0.062 0.000 1.231 145 H CB 0.713 30.505 29.762 0.049 0.000 1.417 145 H HN 0.465 nan 8.280 nan 0.000 0.472 146 H N 0.249 119.262 119.070 -0.094 0.000 2.548 146 H HA 0.068 4.624 4.556 -0.000 0.000 0.366 146 H C 0.906 176.121 175.328 -0.189 0.000 1.433 146 H CA 0.030 55.727 56.048 -0.585 0.000 1.443 146 H CB 0.878 30.157 29.762 -0.804 0.000 1.594 146 H HN 0.653 nan 8.280 nan 0.000 0.608 147 S N 0.146 115.889 115.700 0.070 0.000 2.469 147 S HA -0.124 4.346 4.470 -0.000 0.000 0.238 147 S C 1.664 176.340 174.600 0.127 0.000 0.998 147 S CA 0.671 58.919 58.200 0.081 0.000 0.957 147 S CB -0.330 62.881 63.200 0.019 0.000 0.764 147 S HN 0.634 nan 8.310 nan 0.000 0.514 148 R N 0.742 121.402 120.500 0.267 0.000 2.299 148 R HA 0.183 4.523 4.340 -0.000 0.000 0.197 148 R C 1.804 178.182 176.300 0.131 0.000 0.971 148 R CA 0.999 57.206 56.100 0.179 0.000 1.030 148 R CB -0.007 30.387 30.300 0.156 0.000 0.932 148 R HN 0.651 nan 8.270 nan 0.000 0.477 149 E N -0.229 120.028 120.200 0.094 0.000 2.228 149 E HA 0.201 4.551 4.350 -0.000 0.000 0.197 149 E C 0.229 176.794 176.600 -0.059 0.000 0.909 149 E CA 0.358 56.738 56.400 -0.033 0.000 0.911 149 E CB 0.785 30.449 29.700 -0.061 0.000 0.887 149 E HN 0.064 nan 8.360 nan 0.000 0.481 150 I N 1.689 122.272 120.570 0.022 0.000 2.498 150 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 150 I C -0.602 175.570 176.117 0.092 0.000 1.032 150 I CA -0.748 60.585 61.300 0.055 0.000 1.073 150 I CB 2.114 40.175 38.000 0.101 0.000 1.251 150 I HN -0.016 nan 8.210 nan 0.000 0.426 151 S N 5.727 121.478 115.700 0.087 0.000 2.509 151 S HA 0.802 5.272 4.470 -0.000 0.000 0.297 151 S C -0.547 174.116 174.600 0.106 0.000 1.118 151 S CA -0.672 57.582 58.200 0.091 0.000 1.074 151 S CB 1.924 65.166 63.200 0.071 0.000 1.038 151 S HN 0.446 nan 8.310 nan 0.000 0.498 152 V N -0.333 119.644 119.914 0.105 0.000 2.495 152 V HA 0.807 4.927 4.120 -0.000 0.000 0.298 152 V C -1.426 174.721 176.094 0.087 0.000 1.031 152 V CA -0.784 61.581 62.300 0.108 0.000 0.871 152 V CB 0.873 32.767 31.823 0.118 0.000 0.988 152 V HN 0.923 nan 8.190 nan 0.000 0.432 153 D N 4.560 125.012 120.400 0.087 0.000 2.547 153 D HA 0.650 5.290 4.640 -0.000 0.000 0.231 153 D C -3.108 173.234 176.300 0.070 0.000 1.099 153 D CA -1.595 52.447 54.000 0.070 0.000 0.901 153 D CB 2.150 42.989 40.800 0.065 0.000 1.478 153 D HN 0.415 nan 8.370 nan 0.000 0.471 154 P HA 0.081 nan 4.420 nan 0.000 0.269 154 P C -0.372 176.963 177.300 0.058 0.000 1.209 154 P CA -0.237 62.894 63.100 0.052 0.000 0.776 154 P CB 0.239 31.962 31.700 0.038 0.000 0.876 155 T N 2.230 116.822 114.554 0.063 0.000 2.822 155 T HA -0.057 4.293 4.350 -0.000 0.000 0.288 155 T C 1.743 176.474 174.700 0.051 0.000 0.991 155 T CA 0.695 62.834 62.100 0.064 0.000 1.176 155 T CB -0.165 68.745 68.868 0.070 0.000 0.951 155 T HN 0.468 nan 8.240 nan 0.000 0.526 156 T N 3.356 117.938 114.554 0.047 0.000 2.597 156 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 156 T C 0.904 175.624 174.700 0.033 0.000 1.053 156 T CA 1.470 63.592 62.100 0.037 0.000 1.165 156 T CB -0.187 68.701 68.868 0.033 0.000 0.863 156 T HN 0.696 nan 8.240 nan 0.000 0.427 157 E N 1.435 121.657 120.200 0.036 0.000 2.425 157 E HA 0.029 4.379 4.350 -0.000 0.000 0.258 157 E C 0.464 177.080 176.600 0.028 0.000 1.151 157 E CA -0.109 56.310 56.400 0.032 0.000 0.958 157 E CB 0.228 29.950 29.700 0.036 0.000 0.968 157 E HN 0.559 nan 8.360 nan 0.000 0.451 158 N N 1.506 120.219 118.700 0.021 0.000 2.797 158 N HA -0.061 4.679 4.740 -0.000 0.000 0.317 158 N C -0.894 174.623 175.510 0.012 0.000 1.198 158 N CA -0.083 52.976 53.050 0.014 0.000 1.176 158 N CB -0.174 38.319 38.487 0.009 0.000 1.446 158 N HN 0.081 nan 8.380 nan 0.000 0.523 159 S N 1.368 117.078 115.700 0.017 0.000 2.519 159 S HA -0.062 4.408 4.470 -0.000 0.000 0.310 159 S C 0.465 175.060 174.600 -0.009 0.000 1.201 159 S CA -0.176 58.033 58.200 0.015 0.000 1.179 159 S CB 0.255 63.473 63.200 0.030 0.000 1.104 159 S HN 0.446 nan 8.310 nan 0.000 0.527 160 D N 2.648 123.027 120.400 -0.036 0.000 2.478 160 D HA -0.022 4.618 4.640 -0.000 0.000 0.234 160 D C 0.647 176.903 176.300 -0.075 0.000 1.154 160 D CA -0.096 53.864 54.000 -0.066 0.000 0.874 160 D CB 0.648 41.386 40.800 -0.105 0.000 1.198 160 D HN 0.394 nan 8.370 nan 0.000 0.455 161 D N 0.695 121.056 120.400 -0.065 0.000 1.852 161 D HA -0.133 4.507 4.640 -0.000 0.000 0.277 161 D C 0.890 177.156 176.300 -0.057 0.000 1.056 161 D CA 1.072 55.041 54.000 -0.052 0.000 0.962 161 D CB -0.890 39.873 40.800 -0.061 0.000 1.390 161 D HN 0.390 nan 8.370 nan 0.000 0.518 162 S N -0.092 115.561 115.700 -0.079 0.000 3.305 162 S HA 0.014 4.484 4.470 -0.000 0.000 0.248 162 S C 1.088 175.663 174.600 -0.041 0.000 1.288 162 S CA -0.222 57.955 58.200 -0.039 0.000 1.249 162 S CB -0.477 62.681 63.200 -0.070 0.000 1.116 162 S HN 0.250 nan 8.310 nan 0.000 0.465 163 E N 0.785 120.871 120.200 -0.191 0.000 2.058 163 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 163 E C 0.063 176.360 176.600 -0.506 0.000 0.997 163 E CA 1.381 57.521 56.400 -0.433 0.000 0.801 163 E CB -0.043 29.227 29.700 -0.716 0.000 0.746 163 E HN 0.954 nan 8.360 nan 0.000 0.450 164 Y N -1.510 118.770 120.300 -0.033 0.000 2.681 164 Y HA 0.224 4.774 4.550 -0.000 0.000 0.267 164 Y C -0.119 175.724 175.900 -0.095 0.000 1.166 164 Y CA -0.897 57.137 58.100 -0.110 0.000 1.209 164 Y CB -0.258 38.022 38.460 -0.299 0.000 1.161 164 Y HN -0.074 nan 8.280 nan 0.000 0.534 165 F N 1.744 121.655 119.950 -0.065 0.000 2.572 165 F HA 0.191 4.718 4.527 -0.000 0.000 0.370 165 F C 1.046 176.830 175.800 -0.027 0.000 1.103 165 F CA -0.321 57.658 58.000 -0.036 0.000 1.286 165 F CB 0.697 39.688 39.000 -0.015 0.000 1.105 165 F HN -0.043 nan 8.300 nan 0.000 0.583 166 S N 4.691 119.978 115.700 -0.689 0.000 2.537 166 S HA -0.010 4.460 4.470 -0.000 0.000 0.286 166 S C 1.065 175.454 174.600 -0.351 0.000 1.299 166 S CA -0.126 57.811 58.200 -0.438 0.000 1.067 166 S CB 0.412 63.381 63.200 -0.385 0.000 0.864 166 S HN 0.824 nan 8.310 nan 0.000 0.494 167 Q N 3.847 123.440 119.800 -0.346 0.000 2.488 167 Q HA -0.083 4.257 4.340 -0.000 0.000 0.211 167 Q C 0.134 175.875 176.000 -0.431 0.000 0.967 167 Q CA 1.341 56.912 55.803 -0.386 0.000 0.926 167 Q CB -0.233 28.194 28.738 -0.519 0.000 0.992 167 Q HN 0.905 nan 8.270 nan 0.000 0.506 168 Y N 0.359 120.629 120.300 -0.050 0.000 2.458 168 Y HA 0.289 4.839 4.550 -0.000 0.000 0.254 168 Y C 1.106 176.982 175.900 -0.039 0.000 1.120 168 Y CA -0.567 57.511 58.100 -0.037 0.000 1.282 168 Y CB 0.363 38.801 38.460 -0.036 0.000 1.109 168 Y HN 0.023 nan 8.280 nan 0.000 0.526 169 S N 0.764 116.481 115.700 0.028 0.000 2.559 169 S HA -0.045 4.425 4.470 -0.000 0.000 0.282 169 S C 1.550 176.193 174.600 0.071 0.000 1.336 169 S CA -0.193 58.048 58.200 0.068 0.000 1.037 169 S CB 0.637 63.864 63.200 0.044 0.000 0.853 169 S HN 0.452 nan 8.310 nan 0.000 0.523 170 R N 1.172 121.650 120.500 -0.037 0.000 2.276 170 R HA 0.131 4.471 4.340 -0.000 0.000 0.203 170 R C -0.482 175.506 176.300 -0.520 0.000 1.017 170 R CA 0.554 56.435 56.100 -0.364 0.000 1.010 170 R CB 0.072 29.958 30.300 -0.689 0.000 0.900 170 R HN 0.531 nan 8.270 nan 0.000 0.469 171 F N 0.024 120.116 119.950 0.236 0.000 2.575 171 F HA 0.301 4.828 4.527 -0.000 0.000 0.330 171 F C 0.063 176.048 175.800 0.309 0.000 1.056 171 F CA -1.190 56.975 58.000 0.275 0.000 0.964 171 F CB 1.304 40.523 39.000 0.365 0.000 1.258 171 F HN -0.100 nan 8.300 nan 0.000 0.484 172 E N 0.548 120.955 120.200 0.345 0.000 2.343 172 E HA 0.650 5.000 4.350 -0.000 0.000 0.270 172 E C -1.566 174.999 176.600 -0.059 0.000 0.895 172 E CA -0.820 55.660 56.400 0.134 0.000 0.767 172 E CB 2.641 32.397 29.700 0.093 0.000 1.248 172 E HN 0.507 nan 8.360 nan 0.000 0.440 173 I N 3.033 123.423 120.570 -0.300 0.000 2.331 173 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 173 I C 0.807 176.830 176.117 -0.157 0.000 0.998 173 I CA -0.496 60.614 61.300 -0.316 0.000 1.267 173 I CB 1.038 38.699 38.000 -0.565 0.000 1.386 173 I HN 0.579 nan 8.210 nan 0.000 0.476 174 L N 4.072 125.233 121.223 -0.104 0.000 2.253 174 L HA 0.252 4.592 4.340 -0.000 0.000 0.205 174 L C 0.169 176.994 176.870 -0.075 0.000 1.078 174 L CA 0.790 55.585 54.840 -0.075 0.000 0.805 174 L CB 0.012 42.033 42.059 -0.062 0.000 0.963 174 L HN 0.602 nan 8.230 nan 0.000 0.459 175 D N -1.549 118.798 120.400 -0.087 0.000 2.706 175 D HA 0.342 4.982 4.640 -0.000 0.000 0.227 175 D C -1.551 174.701 176.300 -0.079 0.000 1.233 175 D CA -0.120 53.837 54.000 -0.071 0.000 0.768 175 D CB 2.814 43.582 40.800 -0.053 0.000 1.490 175 D HN -0.346 nan 8.370 nan 0.000 0.458 176 V N 2.056 121.942 119.914 -0.047 0.000 2.483 176 V HA 0.690 4.810 4.120 -0.000 0.000 0.297 176 V C 0.113 176.208 176.094 0.001 0.000 1.027 176 V CA -0.579 61.712 62.300 -0.014 0.000 0.855 176 V CB 1.612 33.472 31.823 0.061 0.000 0.995 176 V HN 0.712 nan 8.190 nan 0.000 0.424 177 T N 1.815 116.368 114.554 -0.002 0.000 2.907 177 T HA 0.822 5.172 4.350 -0.000 0.000 0.292 177 T C -0.976 173.728 174.700 0.007 0.000 1.043 177 T CA -0.870 61.231 62.100 0.001 0.000 1.003 177 T CB 2.273 71.135 68.868 -0.010 0.000 1.084 177 T HN 0.725 nan 8.240 nan 0.000 0.483 178 Q N 0.891 120.696 119.800 0.009 0.000 2.359 178 Q HA 0.607 4.947 4.340 -0.000 0.000 0.274 178 Q C -1.474 174.530 176.000 0.007 0.000 1.074 178 Q CA -1.122 54.687 55.803 0.009 0.000 0.810 178 Q CB 2.840 31.587 28.738 0.016 0.000 1.342 178 Q HN 0.872 nan 8.270 nan 0.000 0.427 179 K N 1.543 121.945 120.400 0.003 0.000 2.375 179 K HA 0.517 4.837 4.320 -0.000 0.000 0.249 179 K C -1.407 175.197 176.600 0.006 0.000 0.942 179 K CA -0.759 55.530 56.287 0.003 0.000 0.806 179 K CB 2.192 34.690 32.500 -0.004 0.000 1.227 179 K HN 0.704 nan 8.250 nan 0.000 0.430 180 K N 2.150 122.556 120.400 0.009 0.000 2.203 180 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 180 K C -0.920 175.684 176.600 0.008 0.000 0.944 180 K CA -0.833 55.463 56.287 0.015 0.000 0.829 180 K CB 1.429 33.945 32.500 0.027 0.000 1.125 180 K HN 0.566 nan 8.250 nan 0.000 0.430 181 N N 0.698 119.403 118.700 0.008 0.000 2.405 181 N HA 0.273 5.013 4.740 -0.000 0.000 0.285 181 N C -1.417 174.101 175.510 0.013 0.000 1.262 181 N CA -0.918 52.131 53.050 -0.001 0.000 0.773 181 N CB 2.290 40.764 38.487 -0.022 0.000 1.490 181 N HN 0.547 nan 8.380 nan 0.000 0.486 182 S N 0.527 116.229 115.700 0.004 0.000 2.552 182 S HA 0.599 5.069 4.470 -0.000 0.000 0.314 182 S C -0.725 173.871 174.600 -0.007 0.000 1.099 182 S CA -0.558 57.653 58.200 0.018 0.000 1.070 182 S CB 0.882 64.087 63.200 0.009 0.000 0.998 182 S HN 0.272 nan 8.310 nan 0.000 0.474 183 V N 3.219 123.146 119.914 0.021 0.000 2.656 183 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 183 V C -0.084 175.961 176.094 -0.082 0.000 1.051 183 V CA -0.799 61.435 62.300 -0.111 0.000 0.893 183 V CB 2.149 33.803 31.823 -0.281 0.000 0.999 183 V HN 0.766 nan 8.190 nan 0.000 0.426 184 T N 4.135 118.586 114.554 -0.170 0.000 2.767 184 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 184 T C -0.853 173.708 174.700 -0.231 0.000 0.973 184 T CA -0.068 62.005 62.100 -0.045 0.000 0.996 184 T CB 0.469 69.328 68.868 -0.014 0.000 0.927 184 T HN 0.432 nan 8.240 nan 0.000 0.456 185 Y N 0.583 120.936 120.300 0.088 0.000 2.419 185 Y HA 0.331 4.881 4.550 -0.000 0.000 0.328 185 Y C 1.853 177.764 175.900 0.018 0.000 1.162 185 Y CA -0.945 57.166 58.100 0.019 0.000 1.174 185 Y CB 1.154 39.575 38.460 -0.066 0.000 1.228 185 Y HN 0.571 nan 8.280 nan 0.000 0.473 186 S N 0.151 115.936 115.700 0.142 0.000 2.442 186 S HA -0.191 4.279 4.470 -0.000 0.000 0.236 186 S C 1.960 176.604 174.600 0.074 0.000 1.007 186 S CA 1.427 59.676 58.200 0.081 0.000 0.965 186 S CB -0.540 62.695 63.200 0.059 0.000 0.773 186 S HN 0.939 nan 8.310 nan 0.000 0.504 187 C N 0.231 119.578 119.300 0.079 0.000 2.435 187 C HA 0.185 4.645 4.460 -0.000 0.000 0.279 187 C C 1.081 176.102 174.990 0.051 0.000 1.321 187 C CA -1.164 57.874 59.018 0.034 0.000 1.752 187 C CB -1.685 26.034 27.740 -0.034 0.000 1.959 187 C HN 0.522 nan 8.230 nan 0.000 0.500 188 C N -0.186 119.177 119.300 0.105 0.000 2.898 188 C HA 0.554 5.014 4.460 -0.000 0.000 0.304 188 C C -1.510 173.569 174.990 0.148 0.000 1.237 188 C CA -0.633 58.471 59.018 0.144 0.000 1.529 188 C CB 1.374 29.257 27.740 0.239 0.000 2.021 188 C HN 0.257 nan 8.230 nan 0.000 0.474 189 P HA 0.060 nan 4.420 nan 0.000 0.235 189 P C 0.160 177.469 177.300 0.016 0.000 1.177 189 P CA 1.194 64.321 63.100 0.045 0.000 0.785 189 P CB 0.364 32.072 31.700 0.012 0.000 0.885 190 E N 0.052 120.257 120.200 0.007 0.000 2.250 190 E HA 0.506 4.856 4.350 -0.000 0.000 0.269 190 E C -0.140 176.406 176.600 -0.090 0.000 1.018 190 E CA -0.836 55.474 56.400 -0.150 0.000 0.873 190 E CB 1.737 31.174 29.700 -0.439 0.000 1.134 190 E HN -0.042 nan 8.360 nan 0.000 0.403 191 A N 2.265 125.001 122.820 -0.139 0.000 2.363 191 A HA 0.389 4.709 4.320 -0.000 0.000 0.270 191 A C -1.073 176.427 177.584 -0.139 0.000 1.121 191 A CA -0.119 51.901 52.037 -0.028 0.000 0.800 191 A CB 0.017 19.000 19.000 -0.029 0.000 1.052 191 A HN 0.472 nan 8.150 nan 0.000 0.493 192 Y N 0.791 121.201 120.300 0.182 0.000 2.377 192 Y HA 0.371 4.921 4.550 -0.000 0.000 0.339 192 Y C 0.577 176.571 175.900 0.156 0.000 1.011 192 Y CA -0.384 57.844 58.100 0.212 0.000 1.093 192 Y CB 1.566 40.200 38.460 0.289 0.000 1.201 192 Y HN 0.700 nan 8.280 nan 0.000 0.455 193 E N 2.242 122.590 120.200 0.246 0.000 2.277 193 E HA 0.331 4.681 4.350 -0.000 0.000 0.274 193 E C -1.238 175.458 176.600 0.160 0.000 1.022 193 E CA -0.659 55.837 56.400 0.159 0.000 0.853 193 E CB 1.169 30.940 29.700 0.117 0.000 1.086 193 E HN 0.674 nan 8.360 nan 0.000 0.397 194 D N -0.947 119.506 120.400 0.088 0.000 2.596 194 D HA 0.400 5.040 4.640 -0.000 0.000 0.234 194 D C -1.309 175.017 176.300 0.042 0.000 1.181 194 D CA -0.781 53.254 54.000 0.057 0.000 0.856 194 D CB 1.192 41.962 40.800 -0.050 0.000 1.498 194 D HN 0.108 nan 8.370 nan 0.000 0.446 195 V N 0.640 120.583 119.914 0.047 0.000 2.398 195 V HA 0.336 4.456 4.120 -0.000 0.000 0.286 195 V C -0.205 175.895 176.094 0.010 0.000 1.026 195 V CA -0.704 61.614 62.300 0.031 0.000 0.868 195 V CB 1.272 33.120 31.823 0.042 0.000 0.982 195 V HN 0.534 nan 8.190 nan 0.000 0.443 196 E N 3.219 123.417 120.200 -0.003 0.000 2.167 196 E HA 0.430 4.780 4.350 -0.000 0.000 0.284 196 E C -1.080 175.511 176.600 -0.015 0.000 1.016 196 E CA -0.359 56.032 56.400 -0.015 0.000 0.817 196 E CB 1.879 31.567 29.700 -0.020 0.000 1.080 196 E HN 0.466 nan 8.360 nan 0.000 0.397 197 V N 3.253 123.150 119.914 -0.028 0.000 2.347 197 V HA 0.159 4.279 4.120 -0.000 0.000 0.280 197 V C -0.165 175.912 176.094 -0.027 0.000 1.021 197 V CA -0.574 61.720 62.300 -0.010 0.000 0.847 197 V CB 1.514 33.338 31.823 0.002 0.000 0.990 197 V HN 0.583 nan 8.190 nan 0.000 0.444 198 S N 5.865 121.551 115.700 -0.024 0.000 2.404 198 S HA 0.453 4.923 4.470 -0.000 0.000 0.309 198 S C -0.375 174.173 174.600 -0.086 0.000 1.076 198 S CA -0.339 57.829 58.200 -0.053 0.000 1.095 198 S CB 0.766 63.943 63.200 -0.039 0.000 0.972 198 S HN 0.577 nan 8.310 nan 0.000 0.484 199 L N 5.153 126.271 121.223 -0.176 0.000 2.268 199 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 199 L C 0.071 176.890 176.870 -0.085 0.000 1.064 199 L CA 0.046 54.701 54.840 -0.309 0.000 0.824 199 L CB 0.171 41.770 42.059 -0.767 0.000 1.202 199 L HN 0.596 nan 8.230 nan 0.000 0.433 200 N N 5.472 124.130 118.700 -0.069 0.000 2.420 200 N HA 0.424 5.164 4.740 -0.000 0.000 0.249 200 N C -1.329 174.193 175.510 0.020 0.000 1.033 200 N CA -0.405 52.629 53.050 -0.027 0.000 0.944 200 N CB 0.550 38.999 38.487 -0.064 0.000 1.113 200 N HN 0.508 nan 8.380 nan 0.000 0.502 201 F N 1.702 121.536 119.950 -0.194 0.000 2.662 201 F HA 0.656 5.183 4.527 -0.000 0.000 0.312 201 F C -1.325 174.438 175.800 -0.063 0.000 1.113 201 F CA -1.225 56.670 58.000 -0.175 0.000 0.951 201 F CB 1.068 39.908 39.000 -0.267 0.000 1.344 201 F HN 0.400 nan 8.300 nan 0.000 0.462 202 R N 0.859 121.350 120.500 -0.016 0.000 2.710 202 R HA 0.564 4.904 4.340 -0.000 0.000 0.270 202 R C -1.796 174.654 176.300 0.251 0.000 1.021 202 R CA -1.305 54.772 56.100 -0.038 0.000 0.889 202 R CB 1.490 31.748 30.300 -0.070 0.000 1.243 202 R HN 0.609 nan 8.270 nan 0.000 0.464 203 K N 1.776 122.301 120.400 0.209 0.000 2.451 203 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 203 K C -0.375 176.227 176.600 0.003 0.000 1.020 203 K CA 0.286 56.615 56.287 0.070 0.000 1.008 203 K CB 0.614 33.121 32.500 0.012 0.000 0.917 203 K HN 0.340 nan 8.250 nan 0.000 0.478 204 K N 1.357 121.729 120.400 -0.046 0.000 2.414 204 K HA 0.051 4.371 4.320 -0.000 0.000 0.272 204 K C 0.497 177.079 176.600 -0.031 0.000 0.993 204 K CA 0.111 56.386 56.287 -0.021 0.000 0.964 204 K CB 0.651 33.135 32.500 -0.027 0.000 0.925 204 K HN 0.778 nan 8.250 nan 0.000 0.487 205 G N 0.000 108.790 108.800 -0.016 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 45.090 45.100 -0.017 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925