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_I 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 0.000 176.233 176.600 -0.612 0.000 1.382 0 E CA 0.000 56.167 56.400 -0.389 0.000 0.976 0 E CB 0.000 29.590 29.700 -0.183 0.000 0.812 1 F N 2.466 122.459 119.950 0.073 0.000 2.565 1 F HA 0.385 4.912 4.527 -0.000 0.000 0.313 1 F C 0.233 176.033 175.800 0.000 0.000 1.091 1 F CA -0.820 57.188 58.000 0.015 0.000 0.915 1 F CB 1.395 40.377 39.000 -0.030 0.000 1.208 1 F HN 0.369 nan 8.300 nan 0.000 0.453 2 D N 0.365 120.859 120.400 0.156 0.000 2.466 2 D HA 0.348 4.988 4.640 -0.000 0.000 0.262 2 D C 0.983 177.295 176.300 0.019 0.000 1.177 2 D CA -0.623 53.422 54.000 0.075 0.000 1.035 2 D CB 0.697 41.520 40.800 0.038 0.000 1.105 2 D HN 0.463 nan 8.370 nan 0.000 0.551 3 R N -0.460 120.034 120.500 -0.011 0.000 2.091 3 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 3 R C 2.140 178.390 176.300 -0.082 0.000 1.136 3 R CA 1.872 57.934 56.100 -0.064 0.000 0.959 3 R CB -0.620 29.659 30.300 -0.034 0.000 0.856 3 R HN 0.606 nan 8.270 nan 0.000 0.437 4 A N 1.295 124.090 122.820 -0.043 0.000 1.908 4 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 4 A C 1.522 179.091 177.584 -0.025 0.000 1.181 4 A CA 1.944 53.961 52.037 -0.034 0.000 0.627 4 A CB -0.410 18.570 19.000 -0.034 0.000 0.818 4 A HN 0.225 nan 8.150 nan 0.000 0.445 5 D N 0.005 120.392 120.400 -0.022 0.000 2.117 5 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 5 D C 1.885 178.106 176.300 -0.132 0.000 0.982 5 D CA 1.231 55.233 54.000 0.004 0.000 0.828 5 D CB -0.387 40.483 40.800 0.117 0.000 0.967 5 D HN 0.537 nan 8.370 nan 0.000 0.464 6 I N 0.591 120.979 120.570 -0.304 0.000 2.179 6 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 6 I C 2.431 178.307 176.117 -0.401 0.000 1.088 6 I CA 0.791 61.723 61.300 -0.613 0.000 1.357 6 I CB -0.185 37.231 38.000 -0.973 0.000 1.051 6 I HN -0.060 nan 8.210 nan 0.000 0.409 7 L N -0.799 120.280 121.223 -0.239 0.000 2.056 7 L HA -0.240 4.100 4.340 -0.000 0.000 0.207 7 L C 2.644 179.476 176.870 -0.064 0.000 1.078 7 L CA 1.353 56.109 54.840 -0.140 0.000 0.749 7 L CB -0.722 41.285 42.059 -0.086 0.000 0.901 7 L HN 0.228 nan 8.230 nan 0.000 0.433 8 Y N 1.242 121.458 120.300 -0.140 0.000 2.145 8 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 8 Y C 2.478 178.312 175.900 -0.110 0.000 1.145 8 Y CA 1.756 59.795 58.100 -0.101 0.000 1.148 8 Y CB -0.238 38.174 38.460 -0.081 0.000 0.981 8 Y HN 0.214 nan 8.280 nan 0.000 0.507 9 N N 0.525 119.144 118.700 -0.135 0.000 2.120 9 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 9 N C 1.984 177.364 175.510 -0.217 0.000 1.024 9 N CA 1.870 54.786 53.050 -0.223 0.000 0.852 9 N CB -0.493 37.868 38.487 -0.210 0.000 1.003 9 N HN 0.457 nan 8.380 nan 0.000 0.424 10 I N 0.753 121.210 120.570 -0.189 0.000 2.179 10 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 10 I C 2.594 178.638 176.117 -0.121 0.000 1.088 10 I CA 0.970 62.196 61.300 -0.124 0.000 1.357 10 I CB -0.151 37.786 38.000 -0.104 0.000 1.051 10 I HN 0.081 nan 8.210 nan 0.000 0.409 11 R N 0.375 120.785 120.500 -0.150 0.000 2.091 11 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 11 R C 2.359 178.553 176.300 -0.176 0.000 1.136 11 R CA 1.428 57.445 56.100 -0.137 0.000 0.959 11 R CB -0.002 30.223 30.300 -0.126 0.000 0.856 11 R HN 0.303 nan 8.270 nan 0.000 0.437 12 Q N -0.956 118.668 119.800 -0.292 0.000 2.172 12 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 12 Q C 1.811 177.714 176.000 -0.161 0.000 0.964 12 Q CA 2.002 57.635 55.803 -0.284 0.000 0.855 12 Q CB 0.353 28.804 28.738 -0.478 0.000 0.918 12 Q HN 0.585 nan 8.270 nan 0.000 0.444 13 T N -4.107 110.370 114.554 -0.130 0.000 2.964 13 T HA 0.111 4.461 4.350 -0.000 0.000 0.250 13 T C 0.977 175.657 174.700 -0.034 0.000 0.982 13 T CA 0.311 62.367 62.100 -0.072 0.000 0.959 13 T CB -0.068 68.762 68.868 -0.065 0.000 1.141 13 T HN 0.123 nan 8.240 nan 0.000 0.494 14 S N 2.397 118.081 115.700 -0.026 0.000 2.546 14 S HA 0.235 4.705 4.470 -0.000 0.000 0.290 14 S C 0.037 174.653 174.600 0.026 0.000 1.290 14 S CA -0.564 57.646 58.200 0.018 0.000 1.069 14 S CB 0.040 63.260 63.200 0.034 0.000 0.846 14 S HN 0.306 nan 8.310 nan 0.000 0.495 15 R N 4.564 125.092 120.500 0.047 0.000 2.332 15 R HA 0.290 4.630 4.340 -0.000 0.000 0.306 15 R C -2.050 174.310 176.300 0.099 0.000 1.117 15 R CA -2.183 53.944 56.100 0.046 0.000 1.108 15 R CB 1.103 31.416 30.300 0.022 0.000 1.126 15 R HN 0.591 nan 8.270 nan 0.000 0.548 16 P HA -0.038 nan 4.420 nan 0.000 0.223 16 P C 0.177 177.613 177.300 0.227 0.000 1.151 16 P CA 0.824 64.021 63.100 0.162 0.000 0.787 16 P CB 0.496 32.243 31.700 0.079 0.000 0.788 17 D N -0.982 119.521 120.400 0.172 0.000 2.339 17 D HA 0.053 4.693 4.640 -0.000 0.000 0.217 17 D C 0.118 176.549 176.300 0.218 0.000 1.050 17 D CA 0.362 54.480 54.000 0.196 0.000 0.856 17 D CB 0.412 41.277 40.800 0.107 0.000 0.922 17 D HN 0.045 nan 8.370 nan 0.000 0.518 18 V N 2.407 122.411 119.914 0.149 0.000 2.328 18 V HA 0.213 4.333 4.120 -0.000 0.000 0.278 18 V C 0.480 176.352 176.094 -0.370 0.000 1.021 18 V CA -1.008 61.272 62.300 -0.032 0.000 0.838 18 V CB 1.956 33.754 31.823 -0.041 0.000 0.999 18 V HN 0.036 nan 8.190 nan 0.000 0.447 19 I N 8.315 128.516 120.570 -0.614 0.000 2.742 19 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 19 I C -1.364 174.236 176.117 -0.863 0.000 1.186 19 I CA -1.107 59.380 61.300 -1.356 0.000 1.417 19 I CB 1.300 38.764 38.000 -0.893 0.000 1.377 19 I HN 0.481 nan 8.210 nan 0.000 0.556 20 P HA 0.067 nan 4.420 nan 0.000 0.225 20 P C -0.173 176.944 177.300 -0.305 0.000 1.768 20 P CA -0.160 62.692 63.100 -0.413 0.000 0.943 20 P CB -0.439 31.117 31.700 -0.240 0.000 1.936 21 T N 1.259 115.630 114.554 -0.305 0.000 2.901 21 T HA 0.087 4.437 4.350 -0.000 0.000 0.301 21 T C 0.063 174.691 174.700 -0.120 0.000 1.012 21 T CA 0.537 62.517 62.100 -0.200 0.000 1.135 21 T CB 0.235 68.992 68.868 -0.185 0.000 0.936 21 T HN 0.224 nan 8.240 nan 0.000 0.539 22 Q N 2.661 122.412 119.800 -0.081 0.000 2.454 22 Q HA 0.452 4.792 4.340 -0.000 0.000 0.255 22 Q C -0.556 175.420 176.000 -0.039 0.000 1.034 22 Q CA -0.493 55.279 55.803 -0.052 0.000 0.736 22 Q CB 0.404 29.120 28.738 -0.037 0.000 1.210 22 Q HN 0.707 nan 8.270 nan 0.000 0.500 23 R N 2.416 122.895 120.500 -0.036 0.000 3.088 23 R HA -0.111 4.229 4.340 -0.000 0.000 0.281 23 R C -0.879 175.410 176.300 -0.018 0.000 1.097 23 R CA 0.364 56.450 56.100 -0.023 0.000 0.730 23 R CB -1.779 28.511 30.300 -0.017 0.000 1.449 23 R HN 0.842 nan 8.270 nan 0.000 0.402 24 D N -0.350 120.037 120.400 -0.021 0.000 2.931 24 D HA -0.219 4.421 4.640 -0.000 0.000 0.228 24 D C -0.283 176.014 176.300 -0.005 0.000 1.180 24 D CA 1.655 55.649 54.000 -0.009 0.000 0.784 24 D CB -0.149 40.652 40.800 0.002 0.000 1.093 24 D HN 0.410 nan 8.370 nan 0.000 0.421 25 R N -0.001 120.488 120.500 -0.018 0.000 2.604 25 R HA 0.474 4.814 4.340 -0.000 0.000 0.287 25 R C -2.278 174.003 176.300 -0.031 0.000 0.970 25 R CA -1.625 54.466 56.100 -0.015 0.000 0.946 25 R CB 1.395 31.687 30.300 -0.013 0.000 1.127 25 R HN -0.008 nan 8.270 nan 0.000 0.473 26 P HA 0.062 nan 4.420 nan 0.000 0.278 26 P C -0.460 176.821 177.300 -0.032 0.000 1.238 26 P CA -0.319 62.763 63.100 -0.030 0.000 0.794 26 P CB 0.837 32.539 31.700 0.003 0.000 0.955 27 V N 2.357 122.233 119.914 -0.064 0.000 2.470 27 V HA 0.211 4.331 4.120 -0.000 0.000 0.276 27 V C 1.042 177.173 176.094 0.061 0.000 1.040 27 V CA -0.161 62.124 62.300 -0.025 0.000 1.008 27 V CB -0.008 31.743 31.823 -0.119 0.000 0.990 27 V HN 0.688 nan 8.190 nan 0.000 0.477 28 A N 6.190 129.068 122.820 0.098 0.000 2.350 28 A HA 0.577 4.897 4.320 -0.000 0.000 0.293 28 A C -0.293 177.407 177.584 0.193 0.000 1.231 28 A CA -0.251 51.858 52.037 0.120 0.000 0.883 28 A CB 0.162 19.220 19.000 0.096 0.000 1.133 28 A HN 0.661 nan 8.150 nan 0.000 0.533 29 V N 3.227 123.255 119.914 0.189 0.000 2.384 29 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 29 V C 0.335 176.545 176.094 0.193 0.000 1.020 29 V CA -0.369 62.078 62.300 0.245 0.000 0.850 29 V CB 1.597 33.537 31.823 0.195 0.000 0.987 29 V HN 0.851 nan 8.190 nan 0.000 0.436 30 S N 3.883 119.709 115.700 0.209 0.000 2.480 30 S HA 0.731 5.201 4.470 -0.000 0.000 0.286 30 S C -0.307 174.387 174.600 0.156 0.000 1.180 30 S CA -0.529 57.762 58.200 0.152 0.000 1.075 30 S CB 1.559 64.835 63.200 0.128 0.000 0.996 30 S HN 0.517 nan 8.310 nan 0.000 0.487 31 V N 1.891 121.874 119.914 0.116 0.000 2.735 31 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 31 V C -0.256 175.874 176.094 0.060 0.000 1.061 31 V CA -0.709 61.650 62.300 0.098 0.000 0.913 31 V CB 1.915 33.790 31.823 0.086 0.000 1.005 31 V HN 0.794 nan 8.190 nan 0.000 0.428 32 S N 3.662 119.388 115.700 0.043 0.000 2.562 32 S HA 0.675 5.145 4.470 -0.000 0.000 0.274 32 S C -1.510 173.071 174.600 -0.032 0.000 1.160 32 S CA -0.584 57.623 58.200 0.012 0.000 0.933 32 S CB 1.091 64.320 63.200 0.048 0.000 1.100 32 S HN 0.657 nan 8.310 nan 0.000 0.468 33 L N 4.815 125.943 121.223 -0.159 0.000 2.282 33 L HA 0.589 4.929 4.340 -0.000 0.000 0.288 33 L C -0.155 176.505 176.870 -0.351 0.000 1.033 33 L CA -0.874 53.743 54.840 -0.371 0.000 0.807 33 L CB 1.312 42.841 42.059 -0.884 0.000 1.209 33 L HN 0.490 nan 8.230 nan 0.000 0.423 34 K N 4.364 124.659 120.400 -0.174 0.000 2.281 34 K HA 0.409 4.729 4.320 -0.000 0.000 0.272 34 K C -0.788 175.696 176.600 -0.192 0.000 1.048 34 K CA -0.416 55.819 56.287 -0.086 0.000 0.898 34 K CB 1.132 33.697 32.500 0.108 0.000 1.128 34 K HN 0.223 nan 8.250 nan 0.000 0.460 35 F N 2.884 122.860 119.950 0.042 0.000 2.456 35 F HA 0.088 4.615 4.527 -0.000 0.000 0.358 35 F C 1.694 177.597 175.800 0.172 0.000 1.095 35 F CA -0.359 57.716 58.000 0.124 0.000 1.216 35 F CB 0.521 39.563 39.000 0.070 0.000 1.125 35 F HN 0.352 nan 8.300 nan 0.000 0.549 36 I N 1.112 121.821 120.570 0.232 0.000 3.445 36 I HA 0.118 4.288 4.170 -0.000 0.000 0.288 36 I C 0.428 176.428 176.117 -0.194 0.000 1.198 36 I CA 0.692 61.963 61.300 -0.049 0.000 1.417 36 I CB -0.478 37.377 38.000 -0.242 0.000 1.205 36 I HN 0.476 nan 8.210 nan 0.000 0.448 37 N N 0.158 118.879 118.700 0.035 0.000 2.598 37 N HA 0.453 5.193 4.740 -0.000 0.000 0.263 37 N C -1.514 174.137 175.510 0.235 0.000 1.254 37 N CA -0.341 52.660 53.050 -0.082 0.000 0.863 37 N CB 3.020 41.451 38.487 -0.094 0.000 1.586 37 N HN -0.155 nan 8.380 nan 0.000 0.491 38 I N 2.971 123.696 120.570 0.259 0.000 2.382 38 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 38 I C 1.095 177.317 176.117 0.174 0.000 1.002 38 I CA -0.302 61.066 61.300 0.112 0.000 1.135 38 I CB 1.664 39.574 38.000 -0.150 0.000 1.288 38 I HN 0.441 nan 8.210 nan 0.000 0.448 39 L N 4.330 125.621 121.223 0.114 0.000 2.425 39 L HA 0.371 4.711 4.340 -0.000 0.000 0.215 39 L C 0.650 177.627 176.870 0.179 0.000 1.065 39 L CA 0.480 55.411 54.840 0.152 0.000 0.842 39 L CB 0.267 42.381 42.059 0.092 0.000 1.033 39 L HN 0.570 nan 8.230 nan 0.000 0.474 40 E N -0.139 120.128 120.200 0.112 0.000 2.335 40 E HA 0.501 4.851 4.350 -0.000 0.000 0.280 40 E C -1.820 174.807 176.600 0.045 0.000 0.918 40 E CA -0.342 56.130 56.400 0.120 0.000 0.765 40 E CB 3.054 32.809 29.700 0.091 0.000 1.218 40 E HN -0.261 nan 8.360 nan 0.000 0.425 41 V N 3.646 123.615 119.914 0.092 0.000 2.760 41 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 41 V C -0.962 175.199 176.094 0.113 0.000 1.077 41 V CA -0.846 61.491 62.300 0.062 0.000 0.910 41 V CB 2.190 34.008 31.823 -0.008 0.000 1.008 41 V HN 0.633 nan 8.190 nan 0.000 0.424 42 N N 2.787 121.541 118.700 0.091 0.000 2.549 42 N HA 0.276 5.016 4.740 -0.000 0.000 0.281 42 N C 0.394 175.946 175.510 0.070 0.000 1.084 42 N CA -0.305 52.794 53.050 0.081 0.000 0.862 42 N CB 2.269 40.796 38.487 0.067 0.000 1.333 42 N HN 0.805 nan 8.380 nan 0.000 0.523 43 E N 3.158 123.397 120.200 0.066 0.000 2.274 43 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 43 E C 1.360 177.983 176.600 0.038 0.000 0.996 43 E CA 0.528 56.956 56.400 0.047 0.000 0.840 43 E CB 0.360 30.083 29.700 0.038 0.000 0.772 43 E HN 0.570 nan 8.360 nan 0.000 0.491 44 I N 0.823 121.417 120.570 0.040 0.000 2.193 44 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 44 I C 2.639 178.776 176.117 0.034 0.000 1.084 44 I CA 1.671 62.990 61.300 0.033 0.000 1.365 44 I CB -1.587 36.432 38.000 0.032 0.000 1.064 44 I HN 0.198 nan 8.210 nan 0.000 0.410 45 T N -2.499 112.079 114.554 0.040 0.000 3.100 45 T HA 0.058 4.408 4.350 -0.000 0.000 0.253 45 T C 0.800 175.528 174.700 0.047 0.000 1.118 45 T CA -0.053 62.071 62.100 0.040 0.000 1.058 45 T CB -0.288 68.603 68.868 0.039 0.000 0.953 45 T HN 0.236 nan 8.240 nan 0.000 0.515 46 N N 2.059 120.790 118.700 0.052 0.000 2.727 46 N HA -0.124 4.616 4.740 -0.000 0.000 0.251 46 N C -0.995 174.562 175.510 0.078 0.000 1.040 46 N CA 0.801 53.888 53.050 0.061 0.000 0.712 46 N CB -1.157 37.362 38.487 0.054 0.000 0.912 46 N HN 0.764 nan 8.380 nan 0.000 0.545 47 E N -0.666 119.583 120.200 0.080 0.000 2.266 47 E HA 0.676 5.026 4.350 -0.000 0.000 0.268 47 E C -0.228 176.428 176.600 0.094 0.000 0.879 47 E CA -1.027 55.428 56.400 0.090 0.000 0.762 47 E CB 2.420 32.160 29.700 0.066 0.000 1.199 47 E HN 0.131 nan 8.360 nan 0.000 0.422 48 V N -0.984 119.002 119.914 0.120 0.000 2.925 48 V HA 0.592 4.712 4.120 -0.000 0.000 0.311 48 V C -1.148 175.020 176.094 0.124 0.000 1.104 48 V CA -0.899 61.455 62.300 0.090 0.000 0.954 48 V CB 2.136 33.981 31.823 0.036 0.000 1.022 48 V HN 0.598 nan 8.190 nan 0.000 0.427 49 D N 2.255 122.699 120.400 0.073 0.000 2.344 49 D HA 0.714 5.354 4.640 -0.000 0.000 0.239 49 D C -0.917 175.453 176.300 0.117 0.000 1.064 49 D CA -0.010 54.039 54.000 0.082 0.000 0.829 49 D CB 1.848 42.677 40.800 0.047 0.000 1.129 49 D HN 0.618 nan 8.370 nan 0.000 0.506 50 V N 3.036 123.085 119.914 0.225 0.000 2.962 50 V HA 0.504 4.624 4.120 -0.000 0.000 0.313 50 V C -0.268 175.992 176.094 0.277 0.000 1.099 50 V CA -0.887 61.599 62.300 0.311 0.000 0.971 50 V CB 2.366 34.504 31.823 0.525 0.000 1.028 50 V HN 0.340 nan 8.190 nan 0.000 0.430 51 V N 4.355 124.412 119.914 0.238 0.000 2.448 51 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 51 V C -0.743 175.461 176.094 0.183 0.000 1.025 51 V CA -0.461 61.882 62.300 0.071 0.000 0.859 51 V CB 1.215 33.056 31.823 0.030 0.000 0.988 51 V HN 0.806 nan 8.190 nan 0.000 0.431 52 F N 1.574 121.564 119.950 0.067 0.000 2.645 52 F HA 0.791 5.318 4.527 -0.000 0.000 0.310 52 F C -1.597 174.254 175.800 0.085 0.000 1.102 52 F CA -1.404 56.542 58.000 -0.089 0.000 0.952 52 F CB 1.309 40.095 39.000 -0.356 0.000 1.326 52 F HN 0.307 nan 8.300 nan 0.000 0.456 53 W N 2.427 123.782 121.300 0.091 0.000 2.331 53 W HA 0.426 5.086 4.660 -0.000 0.000 0.306 53 W C -0.247 176.331 176.519 0.097 0.000 1.162 53 W CA -0.974 56.381 57.345 0.017 0.000 1.232 53 W CB 1.203 30.645 29.460 -0.030 0.000 1.235 53 W HN 0.694 nan 8.180 nan 0.000 0.479 54 Q N 3.057 123.038 119.800 0.302 0.000 2.571 54 Q HA 0.087 4.427 4.340 -0.000 0.000 0.222 54 Q C 0.070 176.127 176.000 0.096 0.000 1.167 54 Q CA -0.222 55.718 55.803 0.227 0.000 0.966 54 Q CB 0.503 29.409 28.738 0.281 0.000 1.274 54 Q HN 0.483 nan 8.270 nan 0.000 0.552 55 Q N 2.572 122.439 119.800 0.111 0.000 2.286 55 Q HA 0.112 4.452 4.340 -0.000 0.000 0.265 55 Q C -1.154 174.915 176.000 0.117 0.000 1.080 55 Q CA 0.434 56.293 55.803 0.093 0.000 0.906 55 Q CB 0.608 29.414 28.738 0.112 0.000 1.227 55 Q HN 0.433 nan 8.270 nan 0.000 0.409 56 T N 3.323 117.969 114.554 0.152 0.000 2.848 56 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 56 T C -0.756 174.148 174.700 0.341 0.000 0.995 56 T CA -0.549 61.723 62.100 0.286 0.000 0.970 56 T CB 1.869 70.968 68.868 0.386 0.000 0.976 56 T HN 0.425 nan 8.240 nan 0.000 0.441 57 T N 3.347 118.125 114.554 0.372 0.000 2.916 57 T HA 0.744 5.094 4.350 -0.000 0.000 0.298 57 T C -1.745 173.207 174.700 0.420 0.000 1.031 57 T CA -0.703 61.524 62.100 0.211 0.000 0.993 57 T CB 0.904 69.838 68.868 0.110 0.000 1.045 57 T HN 0.773 nan 8.240 nan 0.000 0.454 58 W N 1.463 122.831 121.300 0.114 0.000 2.982 58 W HA 0.709 5.369 4.660 -0.000 0.000 0.344 58 W C -1.476 175.106 176.519 0.104 0.000 1.215 58 W CA -0.953 56.467 57.345 0.126 0.000 1.182 58 W CB 0.421 30.006 29.460 0.208 0.000 1.437 58 W HN 0.593 nan 8.180 nan 0.000 0.570 59 S N 1.364 117.213 115.700 0.249 0.000 2.454 59 S HA 0.495 4.965 4.470 -0.000 0.000 0.306 59 S C -1.565 173.173 174.600 0.231 0.000 1.100 59 S CA -0.355 57.906 58.200 0.103 0.000 1.087 59 S CB 1.222 64.463 63.200 0.067 0.000 1.019 59 S HN 0.553 nan 8.310 nan 0.000 0.480 60 D N 2.874 123.356 120.400 0.137 0.000 2.358 60 D HA 0.333 4.973 4.640 -0.000 0.000 0.253 60 D C 0.836 177.178 176.300 0.071 0.000 1.288 60 D CA -0.489 53.605 54.000 0.157 0.000 0.950 60 D CB 0.823 41.798 40.800 0.292 0.000 1.197 60 D HN 0.600 nan 8.370 nan 0.000 0.550 61 R N 0.894 121.415 120.500 0.035 0.000 2.280 61 R HA -0.035 4.305 4.340 -0.000 0.000 0.207 61 R C 1.661 177.976 176.300 0.026 0.000 1.043 61 R CA 1.033 57.141 56.100 0.015 0.000 1.006 61 R CB -0.264 30.035 30.300 -0.002 0.000 0.885 61 R HN 0.471 nan 8.270 nan 0.000 0.467 62 T N -1.146 113.427 114.554 0.032 0.000 2.977 62 T HA -0.029 4.321 4.350 -0.000 0.000 0.271 62 T C 1.829 176.568 174.700 0.064 0.000 1.105 62 T CA 0.767 62.889 62.100 0.037 0.000 1.116 62 T CB -0.153 68.729 68.868 0.024 0.000 0.878 62 T HN 0.171 nan 8.240 nan 0.000 0.509 63 L N 0.466 121.744 121.223 0.092 0.000 2.509 63 L HA 0.412 4.752 4.340 -0.000 0.000 0.222 63 L C 1.796 178.806 176.870 0.234 0.000 1.123 63 L CA -0.234 54.694 54.840 0.147 0.000 0.856 63 L CB -0.614 41.541 42.059 0.159 0.000 0.985 63 L HN 0.293 nan 8.230 nan 0.000 0.456 64 A N 0.738 123.631 122.820 0.123 0.000 2.483 64 A HA 0.225 4.545 4.320 -0.000 0.000 0.238 64 A C -0.779 176.925 177.584 0.199 0.000 1.070 64 A CA 0.020 52.087 52.037 0.050 0.000 0.770 64 A CB -0.173 18.803 19.000 -0.040 0.000 1.008 64 A HN 0.414 nan 8.150 nan 0.000 0.497 65 W N 1.541 122.822 121.300 -0.032 0.000 3.083 65 W HA 0.549 5.209 4.660 -0.000 0.000 0.333 65 W C -0.682 175.883 176.519 0.077 0.000 1.217 65 W CA -1.166 56.163 57.345 -0.027 0.000 1.170 65 W CB 0.958 30.318 29.460 -0.167 0.000 1.437 65 W HN 0.534 nan 8.180 nan 0.000 0.557 66 N N 1.577 120.486 118.700 0.349 0.000 2.416 66 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 66 N C 0.469 176.205 175.510 0.378 0.000 1.195 66 N CA 0.718 53.930 53.050 0.270 0.000 0.943 66 N CB 1.012 39.688 38.487 0.316 0.000 1.115 66 N HN 0.578 nan 8.380 nan 0.000 0.481 67 S N 0.713 116.472 115.700 0.098 0.000 2.572 67 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 67 S C 1.667 176.302 174.600 0.059 0.000 0.963 67 S CA -0.007 58.290 58.200 0.162 0.000 0.939 67 S CB -0.276 62.921 63.200 -0.005 0.000 0.804 67 S HN 0.521 nan 8.310 nan 0.000 0.480 68 S N 2.114 117.817 115.700 0.005 0.000 2.413 68 S HA -0.244 4.226 4.470 -0.000 0.000 0.237 68 S C 0.899 175.211 174.600 -0.479 0.000 1.044 68 S CA 1.206 59.284 58.200 -0.204 0.000 1.024 68 S CB -0.833 62.275 63.200 -0.153 0.000 0.829 68 S HN 0.825 nan 8.310 nan 0.000 0.475 69 H N 0.033 119.138 119.070 0.058 0.000 2.767 69 H HA 0.556 5.112 4.556 -0.000 0.000 0.235 69 H C -0.619 174.754 175.328 0.076 0.000 1.256 69 H CA -0.239 55.833 56.048 0.041 0.000 0.957 69 H CB 0.459 30.218 29.762 -0.006 0.000 2.117 69 H HN 0.272 nan 8.280 nan 0.000 0.602 70 S N 1.121 116.950 115.700 0.216 0.000 2.618 70 S HA 0.393 4.863 4.470 -0.000 0.000 0.277 70 S C -2.658 172.105 174.600 0.272 0.000 1.138 70 S CA -1.208 57.158 58.200 0.277 0.000 0.844 70 S CB 2.555 66.040 63.200 0.474 0.000 1.127 70 S HN 0.017 nan 8.310 nan 0.000 0.474 71 P HA 0.058 nan 4.420 nan 0.000 0.264 71 P C -0.034 177.512 177.300 0.410 0.000 1.179 71 P CA 0.291 63.538 63.100 0.245 0.000 0.763 71 P CB 0.299 32.109 31.700 0.183 0.000 0.806 72 D N 1.589 122.152 120.400 0.273 0.000 2.369 72 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 72 D C -0.118 176.312 176.300 0.217 0.000 1.077 72 D CA 0.388 54.505 54.000 0.195 0.000 0.842 72 D CB 0.501 41.307 40.800 0.011 0.000 0.947 72 D HN 0.419 nan 8.370 nan 0.000 0.509 73 Q N 0.074 120.070 119.800 0.328 0.000 2.340 73 Q HA 0.503 4.843 4.340 -0.000 0.000 0.276 73 Q C -1.153 174.996 176.000 0.248 0.000 1.048 73 Q CA -1.029 54.944 55.803 0.283 0.000 0.832 73 Q CB 3.292 32.101 28.738 0.119 0.000 1.373 73 Q HN 0.098 nan 8.270 nan 0.000 0.409 74 V N -1.884 118.157 119.914 0.212 0.000 3.078 74 V HA 0.726 4.846 4.120 -0.000 0.000 0.311 74 V C -0.562 175.559 176.094 0.045 0.000 1.138 74 V CA -0.795 61.548 62.300 0.071 0.000 1.007 74 V CB 2.170 33.970 31.823 -0.038 0.000 1.045 74 V HN 0.675 nan 8.190 nan 0.000 0.432 75 S N 1.408 117.116 115.700 0.013 0.000 2.499 75 S HA 0.755 5.225 4.470 -0.000 0.000 0.279 75 S C -0.382 174.213 174.600 -0.008 0.000 1.219 75 S CA -0.448 57.755 58.200 0.005 0.000 1.062 75 S CB 1.185 64.384 63.200 -0.001 0.000 0.978 75 S HN 0.826 nan 8.310 nan 0.000 0.489 76 V N 5.551 125.460 119.914 -0.007 0.000 2.577 76 V HA 0.385 4.505 4.120 -0.000 0.000 0.303 76 V C -2.481 173.596 176.094 -0.028 0.000 1.042 76 V CA -2.380 59.909 62.300 -0.019 0.000 0.872 76 V CB 1.689 33.505 31.823 -0.012 0.000 0.998 76 V HN 0.596 nan 8.190 nan 0.000 0.423 77 P HA 0.104 nan 4.420 nan 0.000 0.262 77 P C 1.197 178.452 177.300 -0.075 0.000 1.182 77 P CA 0.140 63.212 63.100 -0.046 0.000 0.761 77 P CB 0.420 32.099 31.700 -0.036 0.000 0.795 78 I N 1.172 121.659 120.570 -0.138 0.000 2.700 78 I HA -0.215 3.954 4.170 -0.000 0.000 0.261 78 I C 1.645 177.688 176.117 -0.123 0.000 1.219 78 I CA 1.713 62.891 61.300 -0.202 0.000 1.463 78 I CB -0.840 36.892 38.000 -0.446 0.000 1.092 78 I HN 0.232 nan 8.210 nan 0.000 0.452 79 S N 0.414 116.062 115.700 -0.087 0.000 2.442 79 S HA -0.063 4.407 4.470 -0.000 0.000 0.236 79 S C 1.746 176.327 174.600 -0.032 0.000 1.007 79 S CA 1.175 59.341 58.200 -0.057 0.000 0.965 79 S CB -0.606 62.568 63.200 -0.044 0.000 0.773 79 S HN 0.533 nan 8.310 nan 0.000 0.504 80 S N 0.889 116.573 115.700 -0.028 0.000 2.605 80 S HA 0.462 4.932 4.470 -0.000 0.000 0.217 80 S C 0.097 174.712 174.600 0.025 0.000 0.958 80 S CA -0.308 57.886 58.200 -0.010 0.000 0.919 80 S CB -0.208 62.979 63.200 -0.022 0.000 0.780 80 S HN 0.436 nan 8.310 nan 0.000 0.507 81 L N 0.022 121.269 121.223 0.041 0.000 2.370 81 L HA 0.514 4.854 4.340 -0.000 0.000 0.266 81 L C -0.711 176.253 176.870 0.158 0.000 1.002 81 L CA -0.999 53.919 54.840 0.130 0.000 0.818 81 L CB 1.400 43.553 42.059 0.158 0.000 1.325 81 L HN 0.314 nan 8.230 nan 0.000 0.418 82 W N 3.119 124.457 121.300 0.063 0.000 2.264 82 W HA 0.407 5.067 4.660 -0.000 0.000 0.331 82 W C -0.991 175.519 176.519 -0.015 0.000 1.364 82 W CA 0.235 57.586 57.345 0.010 0.000 1.253 82 W CB 0.620 30.076 29.460 -0.008 0.000 1.215 82 W HN 0.099 nan 8.180 nan 0.000 0.561 83 V N 8.763 128.074 119.914 -1.005 0.000 2.735 83 V HA 0.369 4.489 4.120 -0.000 0.000 0.310 83 V C -1.809 173.114 176.094 -1.952 0.000 1.061 83 V CA -2.203 59.347 62.300 -1.251 0.000 0.913 83 V CB 1.969 33.445 31.823 -0.578 0.000 1.005 83 V HN 0.452 nan 8.190 nan 0.000 0.428 84 P HA 0.114 nan 4.420 nan 0.000 0.268 84 P C -0.552 176.423 177.300 -0.542 0.000 1.205 84 P CA -0.086 62.316 63.100 -1.164 0.000 0.771 84 P CB 0.338 31.653 31.700 -0.642 0.000 0.858 85 D N 3.522 123.783 120.400 -0.231 0.000 2.994 85 D HA 0.050 4.690 4.640 -0.000 0.000 0.240 85 D C -0.066 176.270 176.300 0.061 0.000 1.195 85 D CA -0.030 53.941 54.000 -0.049 0.000 0.957 85 D CB -0.635 40.217 40.800 0.087 0.000 1.105 85 D HN 0.257 nan 8.370 nan 0.000 0.477 86 L N 0.483 121.720 121.223 0.023 0.000 2.397 86 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 86 L C 0.573 177.505 176.870 0.102 0.000 1.148 86 L CA -0.472 54.433 54.840 0.108 0.000 0.825 86 L CB 1.041 43.158 42.059 0.095 0.000 1.117 86 L HN 0.295 nan 8.230 nan 0.000 0.456 87 A N 2.345 125.263 122.820 0.165 0.000 2.475 87 A HA 0.808 5.128 4.320 -0.000 0.000 0.301 87 A C -0.687 177.020 177.584 0.206 0.000 1.059 87 A CA -0.583 51.496 52.037 0.070 0.000 0.710 87 A CB 1.647 20.546 19.000 -0.169 0.000 1.288 87 A HN 0.725 nan 8.150 nan 0.000 0.408 88 A N 0.692 123.630 122.820 0.196 0.000 2.302 88 A HA 0.540 4.860 4.320 -0.000 0.000 0.295 88 A C 0.029 177.803 177.584 0.316 0.000 1.235 88 A CA -0.285 51.955 52.037 0.338 0.000 0.876 88 A CB -0.368 18.929 19.000 0.496 0.000 1.133 88 A HN 0.825 nan 8.150 nan 0.000 0.533 89 Y N 1.953 122.385 120.300 0.220 0.000 2.352 89 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 89 Y C 1.948 177.963 175.900 0.193 0.000 1.136 89 Y CA 1.930 60.170 58.100 0.233 0.000 1.227 89 Y CB 0.018 38.618 38.460 0.234 0.000 0.991 89 Y HN 0.826 nan 8.280 nan 0.000 0.545 90 N N -0.139 118.785 118.700 0.374 0.000 2.238 90 N HA 0.218 4.958 4.740 -0.000 0.000 0.222 90 N C 0.080 175.786 175.510 0.327 0.000 1.133 90 N CA 0.308 53.543 53.050 0.308 0.000 0.854 90 N CB -0.198 38.451 38.487 0.270 0.000 1.041 90 N HN 0.037 nan 8.380 nan 0.000 0.510 91 A N 1.265 124.239 122.820 0.257 0.000 2.477 91 A HA 0.405 4.725 4.320 -0.000 0.000 0.246 91 A C 1.128 178.670 177.584 -0.070 0.000 1.078 91 A CA -0.513 51.506 52.037 -0.031 0.000 0.770 91 A CB -0.115 18.814 19.000 -0.119 0.000 1.011 91 A HN 0.497 nan 8.150 nan 0.000 0.494 92 I N 0.074 120.560 120.570 -0.139 0.000 4.081 92 I HA 0.285 4.455 4.170 -0.000 0.000 0.333 92 I C 0.353 176.400 176.117 -0.118 0.000 1.413 92 I CA 0.173 61.422 61.300 -0.086 0.000 1.110 92 I CB -0.070 37.911 38.000 -0.032 0.000 1.082 92 I HN 0.441 nan 8.210 nan 0.000 0.402 93 S N 0.207 115.800 115.700 -0.179 0.000 2.595 93 S HA 0.481 4.951 4.470 -0.000 0.000 0.281 93 S C -0.629 173.871 174.600 -0.167 0.000 1.117 93 S CA -0.858 57.249 58.200 -0.154 0.000 0.873 93 S CB 2.191 65.302 63.200 -0.148 0.000 1.108 93 S HN 0.247 nan 8.310 nan 0.000 0.477 94 K N 1.199 121.519 120.400 -0.134 0.000 2.382 94 K HA 0.296 4.616 4.320 -0.000 0.000 0.275 94 K C -2.498 174.027 176.600 -0.125 0.000 1.009 94 K CA -1.501 54.709 56.287 -0.128 0.000 0.970 94 K CB -0.055 32.381 32.500 -0.106 0.000 0.934 94 K HN 0.371 nan 8.250 nan 0.000 0.479 95 P HA -0.019 nan 4.420 nan 0.000 0.267 95 P C -1.304 175.939 177.300 -0.095 0.000 1.205 95 P CA 0.181 63.222 63.100 -0.098 0.000 0.765 95 P CB 0.576 32.244 31.700 -0.053 0.000 0.828 96 E N 2.783 122.917 120.200 -0.110 0.000 2.055 96 E HA 0.248 4.598 4.350 -0.000 0.000 0.274 96 E C -0.897 175.644 176.600 -0.099 0.000 0.949 96 E CA -0.714 55.632 56.400 -0.091 0.000 0.775 96 E CB 0.553 30.202 29.700 -0.086 0.000 1.097 96 E HN 0.119 nan 8.360 nan 0.000 0.404 97 V N 6.935 126.807 119.914 -0.071 0.000 2.470 97 V HA 0.023 4.143 4.120 -0.000 0.000 0.276 97 V C 1.221 177.283 176.094 -0.053 0.000 1.040 97 V CA 0.149 62.411 62.300 -0.063 0.000 1.008 97 V CB 0.885 32.697 31.823 -0.017 0.000 0.990 97 V HN 0.804 nan 8.190 nan 0.000 0.477 98 L N 3.739 124.925 121.223 -0.062 0.000 2.477 98 L HA 0.139 4.479 4.340 -0.000 0.000 0.220 98 L C 1.102 177.946 176.870 -0.042 0.000 1.106 98 L CA 0.350 55.164 54.840 -0.044 0.000 0.851 98 L CB -0.102 41.938 42.059 -0.032 0.000 0.994 98 L HN 0.814 nan 8.230 nan 0.000 0.462 99 T N -3.074 111.446 114.554 -0.056 0.000 2.950 99 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 99 T C -2.580 172.101 174.700 -0.031 0.000 1.035 99 T CA -2.091 59.970 62.100 -0.065 0.000 1.028 99 T CB 1.200 69.991 68.868 -0.129 0.000 1.109 99 T HN -0.265 nan 8.240 nan 0.000 0.514 100 P HA 0.125 nan 4.420 nan 0.000 0.264 100 P C -0.445 176.884 177.300 0.049 0.000 1.183 100 P CA -0.018 63.082 63.100 -0.001 0.000 0.763 100 P CB 0.147 31.838 31.700 -0.015 0.000 0.807 101 Q N 2.259 122.098 119.800 0.065 0.000 3.181 101 Q HA 0.248 4.588 4.340 -0.000 0.000 0.293 101 Q C -0.493 175.549 176.000 0.070 0.000 1.406 101 Q CA -0.037 55.845 55.803 0.131 0.000 1.026 101 Q CB -0.299 28.482 28.738 0.073 0.000 1.630 101 Q HN 0.407 nan 8.270 nan 0.000 0.553 102 L N 0.365 121.660 121.223 0.120 0.000 2.346 102 L HA 0.790 5.130 4.340 -0.000 0.000 0.276 102 L C -0.281 176.668 176.870 0.132 0.000 1.006 102 L CA -1.020 53.855 54.840 0.058 0.000 0.817 102 L CB 1.686 43.763 42.059 0.028 0.000 1.272 102 L HN 0.225 nan 8.230 nan 0.000 0.421 103 A N 2.293 125.143 122.820 0.049 0.000 2.320 103 A HA 0.791 5.111 4.320 -0.000 0.000 0.334 103 A C -0.625 176.976 177.584 0.029 0.000 1.147 103 A CA -0.610 51.480 52.037 0.089 0.000 0.820 103 A CB 1.337 20.341 19.000 0.006 0.000 1.218 103 A HN 0.693 nan 8.150 nan 0.000 0.482 104 R N 0.731 121.238 120.500 0.011 0.000 2.254 104 R HA 0.536 4.876 4.340 -0.000 0.000 0.318 104 R C -1.372 174.913 176.300 -0.026 0.000 1.031 104 R CA 0.036 56.134 56.100 -0.004 0.000 0.905 104 R CB 0.769 31.062 30.300 -0.012 0.000 1.050 104 R HN 0.428 nan 8.270 nan 0.000 0.456 105 V N 5.727 125.662 119.914 0.035 0.000 2.448 105 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 105 V C -0.227 175.950 176.094 0.139 0.000 1.025 105 V CA -0.873 61.466 62.300 0.064 0.000 0.859 105 V CB 1.760 33.668 31.823 0.141 0.000 0.988 105 V HN 0.518 nan 8.190 nan 0.000 0.431 106 V N 3.740 123.646 119.914 -0.014 0.000 2.863 106 V HA 0.228 4.348 4.120 -0.000 0.000 0.307 106 V C 1.537 177.361 176.094 -0.451 0.000 1.061 106 V CA 0.383 62.605 62.300 -0.130 0.000 1.024 106 V CB 1.781 33.520 31.823 -0.141 0.000 1.049 106 V HN 1.051 nan 8.190 nan 0.000 0.471 107 S N 1.036 116.204 115.700 -0.887 0.000 2.474 107 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 107 S C 1.103 175.188 174.600 -0.858 0.000 0.997 107 S CA 1.149 58.302 58.200 -1.745 0.000 0.949 107 S CB -0.485 61.716 63.200 -1.666 0.000 0.766 107 S HN 0.966 nan 8.310 nan 0.000 0.517 108 D N 0.099 120.220 120.400 -0.465 0.000 2.340 108 D HA 0.275 4.915 4.640 -0.000 0.000 0.220 108 D C 1.387 177.581 176.300 -0.177 0.000 1.039 108 D CA 0.574 54.416 54.000 -0.264 0.000 0.866 108 D CB -0.540 40.150 40.800 -0.183 0.000 0.913 108 D HN 0.579 nan 8.370 nan 0.000 0.523 109 G N -0.331 108.360 108.800 -0.182 0.000 2.176 109 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 109 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 109 G C -0.090 174.748 174.900 -0.103 0.000 0.986 109 G CA -0.280 44.770 45.100 -0.082 0.000 0.643 109 G HN 0.287 nan 8.290 nan 0.000 0.522 110 E N 0.337 120.453 120.200 -0.140 0.000 2.360 110 E HA 0.488 4.838 4.350 -0.000 0.000 0.269 110 E C 0.233 176.678 176.600 -0.259 0.000 1.022 110 E CA -0.041 56.252 56.400 -0.179 0.000 0.887 110 E CB 1.858 31.476 29.700 -0.136 0.000 0.990 110 E HN 0.317 nan 8.360 nan 0.000 0.426 111 V N 3.854 123.481 119.914 -0.478 0.000 2.604 111 V HA 0.328 4.448 4.120 -0.000 0.000 0.305 111 V C -0.537 175.193 176.094 -0.606 0.000 1.043 111 V CA -0.997 60.911 62.300 -0.652 0.000 0.888 111 V CB 1.819 32.905 31.823 -1.227 0.000 0.995 111 V HN 0.425 nan 8.190 nan 0.000 0.429 112 L N 5.288 126.316 121.223 -0.325 0.000 2.343 112 L HA 0.642 4.982 4.340 -0.000 0.000 0.278 112 L C -1.489 175.383 176.870 0.003 0.000 0.996 112 L CA -0.329 54.423 54.840 -0.147 0.000 0.831 112 L CB 1.276 43.291 42.059 -0.072 0.000 1.232 112 L HN 0.657 nan 8.230 nan 0.000 0.413 113 Y N 5.984 126.257 120.300 -0.045 0.000 2.350 113 Y HA 0.662 5.212 4.550 -0.000 0.000 0.338 113 Y C -0.880 175.062 175.900 0.070 0.000 0.961 113 Y CA -1.384 56.750 58.100 0.057 0.000 1.100 113 Y CB 1.889 40.490 38.460 0.235 0.000 1.179 113 Y HN 0.740 nan 8.280 nan 0.000 0.454 114 M N 10.250 129.639 119.600 -0.350 0.000 2.400 114 M HA 0.380 4.860 4.480 -0.000 0.000 0.241 114 M C -2.918 173.110 176.300 -0.454 0.000 1.158 114 M CA -1.633 53.471 55.300 -0.328 0.000 0.613 114 M CB 0.767 33.256 32.600 -0.185 0.000 1.615 114 M HN 0.346 nan 8.290 nan 0.000 0.371 115 P HA 0.147 nan 4.420 nan 0.000 0.275 115 P C -0.683 176.484 177.300 -0.222 0.000 1.228 115 P CA -0.066 62.779 63.100 -0.425 0.000 0.786 115 P CB 1.409 32.839 31.700 -0.449 0.000 0.927 116 S N 2.114 117.714 115.700 -0.166 0.000 2.475 116 S HA 0.475 4.945 4.470 -0.000 0.000 0.281 116 S C -0.223 174.300 174.600 -0.128 0.000 1.198 116 S CA -0.660 57.546 58.200 0.010 0.000 1.063 116 S CB -0.606 62.653 63.200 0.098 0.000 0.972 116 S HN 0.267 nan 8.310 nan 0.000 0.486 117 I N 4.535 124.918 120.570 -0.311 0.000 2.498 117 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 117 I C 0.067 175.854 176.117 -0.551 0.000 1.032 117 I CA -0.747 60.264 61.300 -0.481 0.000 1.073 117 I CB 2.035 39.641 38.000 -0.658 0.000 1.251 117 I HN 0.527 nan 8.210 nan 0.000 0.426 118 R N 5.700 126.017 120.500 -0.303 0.000 2.338 118 R HA 0.566 4.906 4.340 -0.000 0.000 0.317 118 R C -1.125 175.070 176.300 -0.175 0.000 0.968 118 R CA -0.338 55.644 56.100 -0.198 0.000 0.849 118 R CB 1.507 31.747 30.300 -0.100 0.000 1.128 118 R HN 0.709 nan 8.270 nan 0.000 0.448 119 Q N 3.145 122.874 119.800 -0.119 0.000 2.426 119 Q HA 0.330 4.670 4.340 -0.000 0.000 0.278 119 Q C -1.436 174.371 176.000 -0.322 0.000 1.007 119 Q CA -0.834 54.829 55.803 -0.233 0.000 0.850 119 Q CB 2.006 30.594 28.738 -0.250 0.000 1.427 119 Q HN 0.580 nan 8.270 nan 0.000 0.391 120 R N 1.746 121.994 120.500 -0.419 0.000 2.540 120 R HA 0.633 4.973 4.340 -0.000 0.000 0.287 120 R C -1.021 174.970 176.300 -0.514 0.000 0.980 120 R CA -0.247 55.681 56.100 -0.287 0.000 0.966 120 R CB 1.060 31.286 30.300 -0.125 0.000 1.106 120 R HN 0.361 nan 8.270 nan 0.000 0.480 121 F N -0.751 119.237 119.950 0.064 0.000 2.588 121 F HA 0.304 4.831 4.527 -0.000 0.000 0.314 121 F C 0.331 176.162 175.800 0.051 0.000 1.069 121 F CA -0.966 57.072 58.000 0.064 0.000 0.931 121 F CB 2.174 41.219 39.000 0.075 0.000 1.260 121 F HN 0.300 nan 8.300 nan 0.000 0.465 122 S N 2.026 117.882 115.700 0.259 0.000 2.422 122 S HA 0.755 5.225 4.470 -0.000 0.000 0.298 122 S C -0.660 174.038 174.600 0.163 0.000 1.118 122 S CA -0.292 58.008 58.200 0.166 0.000 1.083 122 S CB -0.249 63.026 63.200 0.125 0.000 0.971 122 S HN 0.900 nan 8.310 nan 0.000 0.478 123 c N 2.522 121.197 118.600 0.125 0.000 3.249 123 c HA 0.568 5.138 4.570 -0.000 0.000 0.350 123 c C -0.903 173.230 174.090 0.072 0.000 1.431 123 c CA -1.020 55.363 56.329 0.090 0.000 1.209 123 c CB 0.460 43.013 42.510 0.071 0.000 1.546 123 c HN 0.639 nan 8.230 nan 0.000 0.450 124 D N 0.798 121.228 120.400 0.051 0.000 2.348 124 D HA 0.350 4.990 4.640 -0.000 0.000 0.259 124 D C 0.850 177.168 176.300 0.031 0.000 1.296 124 D CA 0.216 54.234 54.000 0.031 0.000 0.931 124 D CB 1.044 41.850 40.800 0.009 0.000 1.067 124 D HN 0.463 nan 8.370 nan 0.000 0.503 125 V N 2.683 122.616 119.914 0.032 0.000 3.647 125 V HA -0.028 4.092 4.120 -0.000 0.000 0.279 125 V C 1.060 177.125 176.094 -0.049 0.000 1.314 125 V CA 0.295 62.606 62.300 0.018 0.000 1.125 125 V CB -0.571 31.292 31.823 0.067 0.000 0.907 125 V HN 0.616 nan 8.190 nan 0.000 0.434 126 S N 1.167 116.844 115.700 -0.038 0.000 2.558 126 S HA 0.384 4.854 4.470 -0.000 0.000 0.288 126 S C 1.336 175.883 174.600 -0.089 0.000 1.318 126 S CA 0.484 58.655 58.200 -0.047 0.000 1.056 126 S CB 0.770 63.952 63.200 -0.029 0.000 0.853 126 S HN 1.305 nan 8.310 nan 0.000 0.505 127 G N 1.188 109.938 108.800 -0.082 0.000 2.179 127 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 127 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 127 G C 0.618 175.425 174.900 -0.154 0.000 0.977 127 G CA 0.184 45.223 45.100 -0.102 0.000 0.641 127 G HN 1.460 nan 8.290 nan 0.000 0.533 128 V N 0.136 119.937 119.914 -0.188 0.000 2.660 128 V HA -0.078 4.042 4.120 -0.000 0.000 0.257 128 V C 2.087 178.117 176.094 -0.107 0.000 1.088 128 V CA 3.110 65.250 62.300 -0.267 0.000 1.106 128 V CB -0.062 31.625 31.823 -0.227 0.000 0.686 128 V HN 0.435 nan 8.190 nan 0.000 0.481 129 D N -0.686 119.683 120.400 -0.052 0.000 2.367 129 D HA 0.098 4.738 4.640 -0.000 0.000 0.207 129 D C 1.171 177.452 176.300 -0.032 0.000 1.034 129 D CA 0.774 54.763 54.000 -0.018 0.000 0.861 129 D CB 0.086 40.889 40.800 0.005 0.000 0.943 129 D HN 0.704 nan 8.370 nan 0.000 0.515 130 T N -1.774 112.749 114.554 -0.051 0.000 2.667 130 T HA 0.094 4.444 4.350 -0.000 0.000 0.305 130 T C 1.268 175.938 174.700 -0.049 0.000 1.022 130 T CA -0.252 61.820 62.100 -0.047 0.000 0.995 130 T CB 0.793 69.630 68.868 -0.052 0.000 1.026 130 T HN -0.076 nan 8.240 nan 0.000 0.527 131 E N 0.202 120.378 120.200 -0.041 0.000 2.216 131 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 131 E C 2.369 178.939 176.600 -0.049 0.000 0.988 131 E CA 1.001 57.378 56.400 -0.038 0.000 0.834 131 E CB -0.122 29.560 29.700 -0.029 0.000 0.772 131 E HN 0.766 nan 8.360 nan 0.000 0.479 132 S N 0.042 115.708 115.700 -0.057 0.000 2.489 132 S HA 0.190 4.660 4.470 -0.000 0.000 0.228 132 S C 1.303 175.845 174.600 -0.097 0.000 0.995 132 S CA 0.008 58.169 58.200 -0.065 0.000 0.934 132 S CB -0.331 62.834 63.200 -0.057 0.000 0.771 132 S HN 0.395 nan 8.310 nan 0.000 0.522 133 G N 1.198 109.924 108.800 -0.123 0.000 2.796 133 G HA2 0.196 4.156 3.960 -0.000 0.000 0.226 133 G HA3 0.196 4.156 3.960 -0.000 0.000 0.226 133 G C -0.127 174.616 174.900 -0.261 0.000 1.381 133 G CA -0.569 44.405 45.100 -0.211 0.000 0.867 133 G HN 1.302 nan 8.290 nan 0.000 0.552 134 A N -1.006 121.536 122.820 -0.464 0.000 2.282 134 A HA 0.876 5.196 4.320 -0.000 0.000 0.319 134 A C 0.424 177.840 177.584 -0.281 0.000 1.121 134 A CA 0.646 52.439 52.037 -0.407 0.000 0.836 134 A CB 1.210 19.869 19.000 -0.569 0.000 1.146 134 A HN 1.601 nan 8.150 nan 0.000 0.494 135 T N 1.105 115.589 114.554 -0.118 0.000 2.864 135 T HA 0.339 4.689 4.350 -0.000 0.000 0.310 135 T C -0.722 173.989 174.700 0.018 0.000 1.040 135 T CA -0.200 61.882 62.100 -0.031 0.000 0.977 135 T CB 0.395 69.236 68.868 -0.044 0.000 0.976 135 T HN 0.775 nan 8.240 nan 0.000 0.459 136 c N 5.101 123.749 118.600 0.080 0.000 2.307 136 c HA 0.599 5.169 4.570 -0.000 0.000 0.340 136 c C 0.516 174.567 174.090 -0.065 0.000 1.275 136 c CA -0.725 55.622 56.329 0.031 0.000 1.811 136 c CB -0.608 41.934 42.510 0.052 0.000 2.372 136 c HN 0.880 nan 8.230 nan 0.000 0.531 137 R N 5.134 125.601 120.500 -0.056 0.000 2.294 137 R HA 0.654 4.994 4.340 -0.000 0.000 0.319 137 R C -0.950 175.282 176.300 -0.114 0.000 0.984 137 R CA -0.365 55.692 56.100 -0.072 0.000 0.861 137 R CB 0.750 31.030 30.300 -0.032 0.000 1.104 137 R HN 0.788 nan 8.270 nan 0.000 0.451 138 I N 3.973 124.441 120.570 -0.170 0.000 2.362 138 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 138 I C -0.204 175.858 176.117 -0.093 0.000 0.994 138 I CA -0.515 60.640 61.300 -0.241 0.000 1.158 138 I CB 1.728 39.414 38.000 -0.524 0.000 1.315 138 I HN 0.358 nan 8.210 nan 0.000 0.451 139 K N 8.106 128.516 120.400 0.016 0.000 2.293 139 K HA 0.627 4.947 4.320 -0.000 0.000 0.267 139 K C -1.349 175.360 176.600 0.181 0.000 1.010 139 K CA -0.411 55.909 56.287 0.055 0.000 0.875 139 K CB 1.014 33.524 32.500 0.016 0.000 1.106 139 K HN 0.584 nan 8.250 nan 0.000 0.450 140 I N 3.562 124.215 120.570 0.138 0.000 2.418 140 I HA 0.485 4.655 4.170 -0.000 0.000 0.287 140 I C 0.104 176.363 176.117 0.238 0.000 1.008 140 I CA -0.730 60.705 61.300 0.225 0.000 1.104 140 I CB 2.104 40.180 38.000 0.127 0.000 1.264 140 I HN 0.827 nan 8.210 nan 0.000 0.438 141 G N 2.804 111.842 108.800 0.397 0.000 2.687 141 G HA2 0.373 4.333 3.960 -0.000 0.000 0.291 141 G HA3 0.373 4.333 3.960 -0.000 0.000 0.291 141 G C -1.330 173.803 174.900 0.389 0.000 1.420 141 G CA -0.536 44.778 45.100 0.357 0.000 0.796 141 G HN 0.433 nan 8.290 nan 0.000 0.485 142 S N -0.364 115.536 115.700 0.333 0.000 2.537 142 S HA 0.041 4.511 4.470 -0.000 0.000 0.286 142 S C 1.018 175.821 174.600 0.337 0.000 1.299 142 S CA -0.215 58.181 58.200 0.328 0.000 1.067 142 S CB 0.162 63.570 63.200 0.346 0.000 0.864 142 S HN 0.553 nan 8.310 nan 0.000 0.494 143 W N 3.827 125.158 121.300 0.051 0.000 2.418 143 W HA -0.088 4.572 4.660 -0.000 0.000 0.292 143 W C 1.650 178.096 176.519 -0.121 0.000 1.213 143 W CA 1.579 58.856 57.345 -0.112 0.000 1.283 143 W CB -0.233 29.132 29.460 -0.157 0.000 1.119 143 W HN 0.902 nan 8.180 nan 0.000 0.542 144 T N -3.999 110.575 114.554 0.033 0.000 3.043 144 T HA 0.191 4.541 4.350 -0.000 0.000 0.272 144 T C -0.036 174.665 174.700 0.001 0.000 0.990 144 T CA -0.147 61.909 62.100 -0.073 0.000 0.897 144 T CB -0.349 68.442 68.868 -0.128 0.000 1.111 144 T HN -0.073 nan 8.240 nan 0.000 0.529 145 H N 2.674 121.898 119.070 0.256 0.000 2.511 145 H HA 0.392 4.948 4.556 -0.000 0.000 0.328 145 H C 0.069 175.421 175.328 0.041 0.000 1.044 145 H CA -0.617 55.479 56.048 0.080 0.000 1.212 145 H CB 1.176 30.968 29.762 0.049 0.000 1.428 145 H HN 0.602 nan 8.280 nan 0.000 0.483 146 H N -0.178 118.845 119.070 -0.077 0.000 2.408 146 H HA 0.069 4.625 4.556 -0.000 0.000 0.352 146 H C 1.353 176.583 175.328 -0.162 0.000 1.607 146 H CA -0.131 55.598 56.048 -0.531 0.000 1.445 146 H CB 0.391 29.696 29.762 -0.762 0.000 1.664 146 H HN 0.442 nan 8.280 nan 0.000 0.605 147 S N -0.814 114.935 115.700 0.081 0.000 2.442 147 S HA -0.147 4.323 4.470 -0.000 0.000 0.236 147 S C 1.545 176.212 174.600 0.112 0.000 1.007 147 S CA 0.941 59.190 58.200 0.081 0.000 0.965 147 S CB -0.348 62.874 63.200 0.037 0.000 0.773 147 S HN 0.659 nan 8.310 nan 0.000 0.504 148 R N 0.517 121.170 120.500 0.255 0.000 2.310 148 R HA 0.267 4.607 4.340 -0.000 0.000 0.202 148 R C 1.604 177.923 176.300 0.032 0.000 0.933 148 R CA 0.650 56.840 56.100 0.150 0.000 1.054 148 R CB 0.070 30.493 30.300 0.204 0.000 0.985 148 R HN 0.610 nan 8.270 nan 0.000 0.489 149 E N -0.237 119.919 120.200 -0.073 0.000 2.354 149 E HA 0.228 4.578 4.350 -0.000 0.000 0.203 149 E C 0.054 176.585 176.600 -0.116 0.000 0.841 149 E CA 0.315 56.628 56.400 -0.145 0.000 1.046 149 E CB 0.945 30.515 29.700 -0.217 0.000 1.040 149 E HN 0.048 nan 8.360 nan 0.000 0.504 150 I N 1.800 122.351 120.570 -0.032 0.000 2.478 150 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 150 I C -0.713 175.448 176.117 0.073 0.000 1.042 150 I CA -0.734 60.584 61.300 0.031 0.000 1.067 150 I CB 2.068 40.124 38.000 0.093 0.000 1.233 150 I HN -0.030 nan 8.210 nan 0.000 0.431 151 S N 6.128 121.871 115.700 0.072 0.000 2.489 151 S HA 0.732 5.202 4.470 -0.000 0.000 0.291 151 S C -0.450 174.210 174.600 0.100 0.000 1.151 151 S CA -0.668 57.581 58.200 0.082 0.000 1.082 151 S CB 1.714 64.952 63.200 0.063 0.000 1.019 151 S HN 0.418 nan 8.310 nan 0.000 0.492 152 V N 0.033 120.009 119.914 0.104 0.000 2.435 152 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 152 V C -0.995 175.150 176.094 0.086 0.000 1.030 152 V CA -0.653 61.711 62.300 0.107 0.000 0.881 152 V CB 1.256 33.150 31.823 0.118 0.000 0.983 152 V HN 0.890 nan 8.190 nan 0.000 0.445 153 D N 4.841 125.293 120.400 0.086 0.000 2.780 153 D HA 0.467 5.107 4.640 -0.000 0.000 0.242 153 D C -2.935 173.405 176.300 0.066 0.000 1.135 153 D CA -1.159 52.883 54.000 0.068 0.000 0.859 153 D CB 2.780 43.620 40.800 0.067 0.000 1.530 153 D HN 0.404 nan 8.370 nan 0.000 0.493 154 P HA -0.020 nan 4.420 nan 0.000 0.266 154 P C 0.328 177.658 177.300 0.051 0.000 1.195 154 P CA -0.062 63.065 63.100 0.045 0.000 0.768 154 P CB 0.125 31.844 31.700 0.032 0.000 0.838 155 T N -0.240 114.347 114.554 0.056 0.000 2.926 155 T HA 0.230 4.580 4.350 -0.000 0.000 0.307 155 T C 0.047 174.775 174.700 0.047 0.000 1.059 155 T CA -0.326 61.809 62.100 0.058 0.000 1.122 155 T CB -0.549 68.359 68.868 0.066 0.000 0.972 155 T HN 0.408 nan 8.240 nan 0.000 0.545 156 T N 2.462 117.042 114.554 0.043 0.000 2.853 156 T HA 0.604 4.954 4.350 -0.000 0.000 0.317 156 T C -0.776 173.945 174.700 0.035 0.000 1.059 156 T CA -0.921 61.200 62.100 0.035 0.000 0.954 156 T CB 0.124 69.010 68.868 0.030 0.000 0.994 156 T HN 0.800 nan 8.240 nan 0.000 0.479 157 E N 1.824 122.045 120.200 0.035 0.000 2.366 157 E HA 0.327 4.676 4.350 -0.000 0.000 0.278 157 E C -0.185 176.431 176.600 0.027 0.000 0.923 157 E CA -0.964 55.455 56.400 0.033 0.000 0.761 157 E CB 1.118 30.844 29.700 0.043 0.000 1.231 157 E HN 0.287 nan 8.360 nan 0.000 0.443 158 N N 0.412 119.125 118.700 0.021 0.000 2.678 158 N HA -0.024 4.716 4.740 -0.000 0.000 0.199 158 N C -0.098 175.419 175.510 0.012 0.000 1.353 158 N CA 0.332 53.391 53.050 0.014 0.000 0.916 158 N CB 0.167 38.660 38.487 0.011 0.000 1.057 158 N HN 0.299 nan 8.380 nan 0.000 0.449 159 S N -0.248 115.464 115.700 0.019 0.000 2.572 159 S HA -0.079 4.391 4.470 -0.000 0.000 0.262 159 S C 0.190 174.789 174.600 -0.003 0.000 1.375 159 S CA -0.173 58.036 58.200 0.016 0.000 0.996 159 S CB 0.381 63.603 63.200 0.038 0.000 0.892 159 S HN 0.307 nan 8.310 nan 0.000 0.562 160 D N -0.628 119.757 120.400 -0.026 0.000 2.423 160 D HA 0.316 4.956 4.640 -0.000 0.000 0.255 160 D C 0.342 176.613 176.300 -0.048 0.000 1.174 160 D CA -0.269 53.700 54.000 -0.050 0.000 1.008 160 D CB 0.777 41.523 40.800 -0.090 0.000 1.101 160 D HN 0.380 nan 8.370 nan 0.000 0.516 161 D N -1.057 119.313 120.400 -0.051 0.000 2.943 161 D HA -0.039 4.601 4.640 -0.000 0.000 0.282 161 D C 1.072 177.349 176.300 -0.038 0.000 1.148 161 D CA 0.479 54.461 54.000 -0.030 0.000 1.006 161 D CB -0.470 40.306 40.800 -0.040 0.000 1.168 161 D HN 0.226 nan 8.370 nan 0.000 0.450 162 S N 0.668 116.331 115.700 -0.062 0.000 2.803 162 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 162 S C 1.341 175.921 174.600 -0.033 0.000 0.953 162 S CA 0.193 58.377 58.200 -0.026 0.000 0.983 162 S CB -0.125 63.052 63.200 -0.037 0.000 0.784 162 S HN 0.147 nan 8.310 nan 0.000 0.498 163 E N 0.464 120.561 120.200 -0.170 0.000 2.106 163 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 163 E C 0.610 176.879 176.600 -0.551 0.000 0.984 163 E CA 1.604 57.762 56.400 -0.404 0.000 0.806 163 E CB -0.260 29.101 29.700 -0.566 0.000 0.750 163 E HN 0.733 nan 8.360 nan 0.000 0.458 164 Y N -1.185 119.094 120.300 -0.035 0.000 2.467 164 Y HA 0.267 4.817 4.550 -0.000 0.000 0.250 164 Y C -0.112 175.726 175.900 -0.103 0.000 1.155 164 Y CA -1.014 57.000 58.100 -0.144 0.000 1.249 164 Y CB -0.177 38.007 38.460 -0.459 0.000 1.146 164 Y HN -0.028 nan 8.280 nan 0.000 0.524 165 F N 1.457 121.371 119.950 -0.059 0.000 2.578 165 F HA 0.152 4.679 4.527 -0.000 0.000 0.376 165 F C 1.071 176.851 175.800 -0.034 0.000 1.085 165 F CA -0.403 57.578 58.000 -0.032 0.000 1.260 165 F CB 0.598 39.592 39.000 -0.010 0.000 1.095 165 F HN -0.165 nan 8.300 nan 0.000 0.573 166 S N 4.878 120.172 115.700 -0.677 0.000 2.537 166 S HA -0.016 4.454 4.470 -0.000 0.000 0.286 166 S C 1.081 175.462 174.600 -0.364 0.000 1.299 166 S CA -0.115 57.816 58.200 -0.449 0.000 1.067 166 S CB 0.419 63.378 63.200 -0.401 0.000 0.864 166 S HN 0.822 nan 8.310 nan 0.000 0.494 167 Q N 3.783 123.359 119.800 -0.373 0.000 2.488 167 Q HA -0.074 4.266 4.340 -0.000 0.000 0.211 167 Q C 0.192 175.971 176.000 -0.369 0.000 0.967 167 Q CA 1.261 56.838 55.803 -0.377 0.000 0.926 167 Q CB -0.235 28.201 28.738 -0.503 0.000 0.992 167 Q HN 0.900 nan 8.270 nan 0.000 0.506 168 Y N 0.578 120.845 120.300 -0.054 0.000 2.458 168 Y HA 0.276 4.826 4.550 -0.000 0.000 0.254 168 Y C 1.141 177.013 175.900 -0.045 0.000 1.120 168 Y CA -0.639 57.436 58.100 -0.041 0.000 1.282 168 Y CB 0.300 38.736 38.460 -0.039 0.000 1.109 168 Y HN 0.032 nan 8.280 nan 0.000 0.526 169 S N 0.731 116.444 115.700 0.020 0.000 2.559 169 S HA -0.040 4.430 4.470 -0.000 0.000 0.282 169 S C 1.565 176.201 174.600 0.060 0.000 1.336 169 S CA -0.241 57.990 58.200 0.052 0.000 1.037 169 S CB 0.660 63.868 63.200 0.014 0.000 0.853 169 S HN 0.451 nan 8.310 nan 0.000 0.523 170 R N 1.240 121.717 120.500 -0.038 0.000 2.276 170 R HA 0.113 4.453 4.340 -0.000 0.000 0.203 170 R C -0.414 175.568 176.300 -0.529 0.000 1.017 170 R CA 0.624 56.512 56.100 -0.353 0.000 1.010 170 R CB 0.043 29.959 30.300 -0.640 0.000 0.900 170 R HN 0.543 nan 8.270 nan 0.000 0.469 171 F N 0.190 120.281 119.950 0.234 0.000 2.523 171 F HA 0.272 4.799 4.527 -0.000 0.000 0.329 171 F C 0.125 176.122 175.800 0.327 0.000 1.061 171 F CA -1.123 57.050 58.000 0.288 0.000 0.967 171 F CB 1.362 40.584 39.000 0.369 0.000 1.218 171 F HN -0.087 nan 8.300 nan 0.000 0.480 172 E N 0.949 121.366 120.200 0.363 0.000 2.288 172 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 172 E C -1.506 175.073 176.600 -0.034 0.000 0.885 172 E CA -0.797 55.694 56.400 0.153 0.000 0.767 172 E CB 2.527 32.289 29.700 0.103 0.000 1.220 172 E HN 0.507 nan 8.360 nan 0.000 0.427 173 I N 3.369 123.768 120.570 -0.285 0.000 2.342 173 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 173 I C 0.849 176.879 176.117 -0.145 0.000 1.010 173 I CA -0.448 60.671 61.300 -0.302 0.000 1.308 173 I CB 0.962 38.639 38.000 -0.539 0.000 1.400 173 I HN 0.595 nan 8.210 nan 0.000 0.488 174 L N 4.077 125.244 121.223 -0.092 0.000 2.253 174 L HA 0.249 4.589 4.340 -0.000 0.000 0.205 174 L C 0.180 177.008 176.870 -0.069 0.000 1.078 174 L CA 0.795 55.595 54.840 -0.067 0.000 0.805 174 L CB 0.023 42.049 42.059 -0.055 0.000 0.963 174 L HN 0.603 nan 8.230 nan 0.000 0.459 175 D N -1.604 118.748 120.400 -0.080 0.000 2.706 175 D HA 0.362 5.002 4.640 -0.000 0.000 0.225 175 D C -1.536 174.720 176.300 -0.075 0.000 1.241 175 D CA -0.117 53.844 54.000 -0.065 0.000 0.784 175 D CB 2.906 43.677 40.800 -0.049 0.000 1.521 175 D HN -0.351 nan 8.370 nan 0.000 0.461 176 V N 2.175 122.062 119.914 -0.045 0.000 2.482 176 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 176 V C 0.061 176.155 176.094 0.000 0.000 1.026 176 V CA -0.600 61.690 62.300 -0.016 0.000 0.856 176 V CB 1.578 33.431 31.823 0.051 0.000 1.001 176 V HN 0.706 nan 8.190 nan 0.000 0.424 177 T N 2.145 116.696 114.554 -0.005 0.000 2.912 177 T HA 0.828 5.178 4.350 -0.000 0.000 0.288 177 T C -0.904 173.798 174.700 0.004 0.000 1.030 177 T CA -0.878 61.222 62.100 -0.001 0.000 1.020 177 T CB 2.275 71.137 68.868 -0.011 0.000 1.056 177 T HN 0.636 nan 8.240 nan 0.000 0.480 178 Q N 1.009 120.812 119.800 0.006 0.000 2.423 178 Q HA 0.616 4.956 4.340 -0.000 0.000 0.278 178 Q C -1.491 174.511 176.000 0.003 0.000 1.097 178 Q CA -1.144 54.661 55.803 0.005 0.000 0.809 178 Q CB 3.052 31.797 28.738 0.011 0.000 1.391 178 Q HN 0.810 nan 8.270 nan 0.000 0.428 179 K N 1.402 121.803 120.400 0.001 0.000 2.553 179 K HA 0.281 4.601 4.320 -0.000 0.000 0.250 179 K C -1.562 175.040 176.600 0.003 0.000 0.953 179 K CA -0.502 55.785 56.287 0.000 0.000 0.800 179 K CB 2.534 35.029 32.500 -0.007 0.000 1.243 179 K HN 0.628 nan 8.250 nan 0.000 0.435 180 K N 3.201 123.606 120.400 0.009 0.000 2.249 180 K HA 0.237 4.557 4.320 -0.000 0.000 0.280 180 K C -0.776 175.828 176.600 0.006 0.000 1.033 180 K CA -0.249 56.047 56.287 0.015 0.000 0.946 180 K CB 0.634 33.148 32.500 0.023 0.000 1.005 180 K HN 0.544 nan 8.250 nan 0.000 0.469 181 N N 1.435 120.138 118.700 0.005 0.000 2.321 181 N HA 0.181 4.921 4.740 -0.000 0.000 0.290 181 N C -1.663 173.852 175.510 0.008 0.000 1.212 181 N CA -0.719 52.327 53.050 -0.006 0.000 0.767 181 N CB 2.119 40.589 38.487 -0.029 0.000 1.494 181 N HN 0.419 nan 8.380 nan 0.000 0.479 182 S N 0.723 116.422 115.700 -0.002 0.000 2.605 182 S HA 0.603 5.073 4.470 -0.000 0.000 0.308 182 S C -1.100 173.487 174.600 -0.022 0.000 1.113 182 S CA -0.502 57.707 58.200 0.014 0.000 1.049 182 S CB 0.403 63.610 63.200 0.012 0.000 1.001 182 S HN 0.264 nan 8.310 nan 0.000 0.480 183 V N 4.100 124.008 119.914 -0.010 0.000 2.656 183 V HA 0.539 4.659 4.120 -0.000 0.000 0.307 183 V C -0.124 175.874 176.094 -0.159 0.000 1.051 183 V CA -0.781 61.414 62.300 -0.176 0.000 0.893 183 V CB 2.177 33.756 31.823 -0.408 0.000 0.999 183 V HN 0.815 nan 8.190 nan 0.000 0.426 184 T N 4.363 118.784 114.554 -0.222 0.000 2.753 184 T HA 0.574 4.924 4.350 -0.000 0.000 0.297 184 T C -0.724 173.845 174.700 -0.218 0.000 0.981 184 T CA -0.032 62.020 62.100 -0.081 0.000 0.956 184 T CB 0.063 68.902 68.868 -0.048 0.000 0.936 184 T HN 0.415 nan 8.240 nan 0.000 0.463 185 Y N 0.900 121.255 120.300 0.090 0.000 2.335 185 Y HA 0.263 4.813 4.550 -0.000 0.000 0.323 185 Y C 1.988 177.899 175.900 0.018 0.000 1.224 185 Y CA -0.561 57.553 58.100 0.024 0.000 1.241 185 Y CB 0.997 39.425 38.460 -0.053 0.000 1.235 185 Y HN 0.533 nan 8.280 nan 0.000 0.492 186 S N 0.307 116.095 115.700 0.147 0.000 2.419 186 S HA -0.210 4.260 4.470 -0.000 0.000 0.235 186 S C 1.968 176.611 174.600 0.071 0.000 1.019 186 S CA 1.520 59.769 58.200 0.081 0.000 0.982 186 S CB -0.566 62.672 63.200 0.064 0.000 0.789 186 S HN 0.942 nan 8.310 nan 0.000 0.490 187 C N 0.082 119.427 119.300 0.076 0.000 2.432 187 C HA 0.215 4.675 4.460 -0.000 0.000 0.280 187 C C 0.996 176.019 174.990 0.055 0.000 1.353 187 C CA -1.196 57.844 59.018 0.037 0.000 1.766 187 C CB -1.861 25.863 27.740 -0.028 0.000 1.924 187 C HN 0.552 nan 8.230 nan 0.000 0.509 188 C N -0.481 118.880 119.300 0.103 0.000 3.082 188 C HA 0.491 4.951 4.460 -0.000 0.000 0.324 188 C C -1.554 173.506 174.990 0.117 0.000 1.210 188 C CA -0.617 58.477 59.018 0.127 0.000 1.366 188 C CB 1.312 29.186 27.740 0.224 0.000 1.756 188 C HN 0.236 nan 8.230 nan 0.000 0.485 189 P HA 0.036 nan 4.420 nan 0.000 0.236 189 P C 0.047 177.332 177.300 -0.025 0.000 1.177 189 P CA 1.022 64.130 63.100 0.013 0.000 0.773 189 P CB 0.512 32.203 31.700 -0.014 0.000 0.878 190 E N 0.393 120.565 120.200 -0.047 0.000 2.318 190 E HA 0.502 4.852 4.350 -0.000 0.000 0.265 190 E C 0.022 176.549 176.600 -0.122 0.000 1.069 190 E CA -0.633 55.639 56.400 -0.214 0.000 0.893 190 E CB 0.473 29.850 29.700 -0.538 0.000 1.076 190 E HN 0.042 nan 8.360 nan 0.000 0.414 191 A N 2.055 124.777 122.820 -0.162 0.000 2.363 191 A HA 0.452 4.772 4.320 -0.000 0.000 0.270 191 A C -1.197 176.309 177.584 -0.130 0.000 1.121 191 A CA -0.202 51.806 52.037 -0.048 0.000 0.800 191 A CB 0.089 19.068 19.000 -0.035 0.000 1.052 191 A HN 0.545 nan 8.150 nan 0.000 0.493 192 Y N 0.673 121.080 120.300 0.178 0.000 2.393 192 Y HA 0.373 4.923 4.550 -0.000 0.000 0.341 192 Y C 0.497 176.498 175.900 0.168 0.000 0.988 192 Y CA -0.411 57.823 58.100 0.223 0.000 1.078 192 Y CB 1.728 40.380 38.460 0.320 0.000 1.203 192 Y HN 0.707 nan 8.280 nan 0.000 0.453 193 E N 2.290 122.649 120.200 0.263 0.000 2.277 193 E HA 0.323 4.673 4.350 -0.000 0.000 0.274 193 E C -1.252 175.448 176.600 0.166 0.000 1.022 193 E CA -0.633 55.866 56.400 0.166 0.000 0.853 193 E CB 1.146 30.918 29.700 0.121 0.000 1.086 193 E HN 0.661 nan 8.360 nan 0.000 0.397 194 D N -0.794 119.660 120.400 0.090 0.000 2.552 194 D HA 0.413 5.053 4.640 -0.000 0.000 0.239 194 D C -1.284 175.040 176.300 0.042 0.000 1.139 194 D CA -0.777 53.259 54.000 0.061 0.000 0.914 194 D CB 1.174 41.942 40.800 -0.052 0.000 1.461 194 D HN 0.106 nan 8.370 nan 0.000 0.462 195 V N 0.487 120.427 119.914 0.044 0.000 2.417 195 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 195 V C -0.273 175.822 176.094 0.002 0.000 1.024 195 V CA -0.694 61.620 62.300 0.024 0.000 0.861 195 V CB 1.316 33.158 31.823 0.032 0.000 0.985 195 V HN 0.532 nan 8.190 nan 0.000 0.436 196 E N 3.141 123.335 120.200 -0.011 0.000 2.134 196 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 196 E C -1.169 175.416 176.600 -0.026 0.000 0.959 196 E CA -0.400 55.985 56.400 -0.024 0.000 0.783 196 E CB 2.028 31.712 29.700 -0.027 0.000 1.095 196 E HN 0.462 nan 8.360 nan 0.000 0.399 197 V N 3.211 123.100 119.914 -0.042 0.000 2.347 197 V HA 0.176 4.296 4.120 -0.000 0.000 0.280 197 V C -0.221 175.851 176.094 -0.037 0.000 1.021 197 V CA -0.543 61.742 62.300 -0.025 0.000 0.847 197 V CB 1.527 33.335 31.823 -0.024 0.000 0.990 197 V HN 0.585 nan 8.190 nan 0.000 0.444 198 S N 5.886 121.568 115.700 -0.030 0.000 2.423 198 S HA 0.475 4.945 4.470 -0.000 0.000 0.317 198 S C -0.416 174.134 174.600 -0.084 0.000 1.065 198 S CA -0.348 57.819 58.200 -0.054 0.000 1.111 198 S CB 0.850 64.027 63.200 -0.039 0.000 0.968 198 S HN 0.575 nan 8.310 nan 0.000 0.474 199 L N 5.064 126.192 121.223 -0.159 0.000 2.261 199 L HA 0.375 4.715 4.340 -0.000 0.000 0.289 199 L C 0.035 176.871 176.870 -0.057 0.000 1.059 199 L CA 0.030 54.702 54.840 -0.280 0.000 0.816 199 L CB 0.273 41.915 42.059 -0.695 0.000 1.191 199 L HN 0.603 nan 8.230 nan 0.000 0.431 200 N N 5.556 124.225 118.700 -0.052 0.000 2.426 200 N HA 0.441 5.180 4.740 -0.000 0.000 0.257 200 N C -1.441 174.091 175.510 0.036 0.000 1.002 200 N CA -0.414 52.628 53.050 -0.012 0.000 0.942 200 N CB 0.615 39.069 38.487 -0.055 0.000 1.112 200 N HN 0.507 nan 8.380 nan 0.000 0.499 201 F N 1.885 121.728 119.950 -0.179 0.000 2.645 201 F HA 0.615 5.142 4.527 -0.000 0.000 0.310 201 F C -1.212 174.557 175.800 -0.052 0.000 1.102 201 F CA -1.199 56.706 58.000 -0.159 0.000 0.952 201 F CB 1.106 39.957 39.000 -0.249 0.000 1.326 201 F HN 0.400 nan 8.300 nan 0.000 0.456 202 R N 1.690 122.181 120.500 -0.015 0.000 2.799 202 R HA 0.510 4.850 4.340 -0.000 0.000 0.270 202 R C -1.674 174.783 176.300 0.261 0.000 1.010 202 R CA -1.150 54.935 56.100 -0.024 0.000 0.916 202 R CB 2.013 32.280 30.300 -0.054 0.000 1.228 202 R HN 0.834 nan 8.270 nan 0.000 0.469 203 K N 2.131 122.660 120.400 0.215 0.000 2.368 203 K HA 0.105 4.425 4.320 -0.000 0.000 0.282 203 K C -0.424 176.177 176.600 0.003 0.000 1.035 203 K CA -0.108 56.229 56.287 0.083 0.000 0.973 203 K CB 0.755 33.267 32.500 0.020 0.000 0.957 203 K HN 0.432 nan 8.250 nan 0.000 0.474 204 K N 1.857 122.227 120.400 -0.050 0.000 2.380 204 K HA 0.085 4.405 4.320 -0.000 0.000 0.267 204 K C 0.461 177.043 176.600 -0.029 0.000 0.990 204 K CA 0.694 56.969 56.287 -0.020 0.000 0.946 204 K CB 0.430 32.917 32.500 -0.021 0.000 0.937 204 K HN 0.951 nan 8.250 nan 0.000 0.491 205 G N 0.000 108.792 108.800 -0.013 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 45.092 45.100 -0.014 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925