REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i9b_1_D DATA FIRST_RESID 1 DATA SEQUENCE FDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.818 175.800 0.031 0.000 0.967 1 F CA 0.000 58.030 58.000 0.050 0.000 1.383 1 F CB 0.000 39.049 39.000 0.082 0.000 1.145 2 D N 0.427 120.942 120.400 0.193 0.000 2.274 2 D HA 0.164 4.804 4.640 -0.000 0.000 0.256 2 D C 1.375 177.697 176.300 0.037 0.000 1.274 2 D CA -0.125 53.936 54.000 0.102 0.000 0.998 2 D CB 0.818 41.654 40.800 0.060 0.000 1.139 2 D HN 0.369 nan 8.370 nan 0.000 0.540 3 R N -1.046 119.456 120.500 0.004 0.000 2.075 3 R HA 0.059 4.398 4.340 -0.000 0.000 0.226 3 R C 2.270 178.523 176.300 -0.078 0.000 1.114 3 R CA 0.979 57.045 56.100 -0.057 0.000 0.972 3 R CB -0.573 29.710 30.300 -0.029 0.000 0.869 3 R HN 0.548 nan 8.270 nan 0.000 0.437 4 A N 1.937 124.736 122.820 -0.036 0.000 1.892 4 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 4 A C 1.542 179.116 177.584 -0.016 0.000 1.188 4 A CA 2.045 54.064 52.037 -0.029 0.000 0.631 4 A CB -0.506 18.476 19.000 -0.031 0.000 0.822 4 A HN 0.221 nan 8.150 nan 0.000 0.447 5 D N -0.036 120.355 120.400 -0.015 0.000 2.144 5 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 5 D C 1.933 178.152 176.300 -0.135 0.000 0.984 5 D CA 1.344 55.351 54.000 0.011 0.000 0.834 5 D CB -0.357 40.505 40.800 0.103 0.000 0.955 5 D HN 0.583 nan 8.370 nan 0.000 0.465 6 I N 0.645 121.038 120.570 -0.295 0.000 2.163 6 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 6 I C 2.546 178.411 176.117 -0.420 0.000 1.081 6 I CA 0.744 61.690 61.300 -0.590 0.000 1.353 6 I CB -0.309 37.181 38.000 -0.849 0.000 1.054 6 I HN -0.062 nan 8.210 nan 0.000 0.407 7 L N -0.317 120.753 121.223 -0.255 0.000 2.046 7 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 7 L C 2.759 179.572 176.870 -0.096 0.000 1.077 7 L CA 1.521 56.265 54.840 -0.161 0.000 0.747 7 L CB -0.823 41.183 42.059 -0.089 0.000 0.896 7 L HN 0.253 nan 8.230 nan 0.000 0.432 8 Y N 1.386 121.591 120.300 -0.158 0.000 2.165 8 Y HA -0.288 4.261 4.550 -0.000 0.000 0.286 8 Y C 2.385 178.213 175.900 -0.121 0.000 1.155 8 Y CA 1.779 59.810 58.100 -0.115 0.000 1.164 8 Y CB -0.276 38.129 38.460 -0.092 0.000 0.978 8 Y HN 0.234 nan 8.280 nan 0.000 0.513 9 N N 0.513 119.041 118.700 -0.287 0.000 2.080 9 N HA -0.171 4.569 4.740 -0.000 0.000 0.189 9 N C 2.007 177.344 175.510 -0.289 0.000 1.036 9 N CA 2.039 54.880 53.050 -0.348 0.000 0.846 9 N CB -0.675 37.644 38.487 -0.281 0.000 1.015 9 N HN 0.433 nan 8.380 nan 0.000 0.423 10 I N 0.933 121.362 120.570 -0.235 0.000 2.194 10 I HA -0.300 3.870 4.170 -0.000 0.000 0.246 10 I C 2.601 178.634 176.117 -0.139 0.000 1.093 10 I CA 1.135 62.342 61.300 -0.155 0.000 1.355 10 I CB -0.210 37.709 38.000 -0.135 0.000 1.046 10 I HN 0.165 nan 8.210 nan 0.000 0.413 11 R N 0.644 121.044 120.500 -0.167 0.000 2.073 11 R HA -0.237 4.103 4.340 -0.000 0.000 0.234 11 R C 2.310 178.506 176.300 -0.172 0.000 1.134 11 R CA 1.710 57.726 56.100 -0.139 0.000 0.952 11 R CB -0.128 30.103 30.300 -0.116 0.000 0.850 11 R HN 0.236 nan 8.270 nan 0.000 0.433 12 Q N -0.542 119.077 119.800 -0.301 0.000 2.297 12 Q HA -0.055 4.285 4.340 -0.000 0.000 0.204 12 Q C 1.583 177.472 176.000 -0.185 0.000 0.962 12 Q CA 1.936 57.560 55.803 -0.298 0.000 0.879 12 Q CB 0.384 28.796 28.738 -0.543 0.000 0.947 12 Q HN 0.587 nan 8.270 nan 0.000 0.462 13 T N -4.694 109.763 114.554 -0.161 0.000 2.990 13 T HA 0.252 4.602 4.350 -0.000 0.000 0.249 13 T C 0.974 175.642 174.700 -0.053 0.000 1.039 13 T CA 0.052 62.094 62.100 -0.096 0.000 1.036 13 T CB 0.144 68.957 68.868 -0.090 0.000 0.994 13 T HN 0.030 nan 8.240 nan 0.000 0.489 14 S N 1.301 116.972 115.700 -0.048 0.000 2.584 14 S HA 0.405 4.875 4.470 -0.000 0.000 0.270 14 S C -0.201 174.406 174.600 0.012 0.000 1.346 14 S CA -0.547 57.651 58.200 -0.004 0.000 1.018 14 S CB 0.188 63.393 63.200 0.008 0.000 0.899 14 S HN 0.476 nan 8.310 nan 0.000 0.542 15 R N 3.267 123.795 120.500 0.047 0.000 2.576 15 R HA 0.235 4.574 4.340 -0.000 0.000 0.283 15 R C -2.370 174.003 176.300 0.122 0.000 1.493 15 R CA -1.538 54.597 56.100 0.059 0.000 1.170 15 R CB 1.341 31.665 30.300 0.040 0.000 1.189 15 R HN 0.422 nan 8.270 nan 0.000 0.542 16 P HA -0.153 nan 4.420 nan 0.000 0.221 16 P C 0.267 177.705 177.300 0.230 0.000 1.145 16 P CA 1.107 64.301 63.100 0.156 0.000 0.795 16 P CB 0.330 32.064 31.700 0.057 0.000 0.775 17 D N -1.478 119.031 120.400 0.182 0.000 2.340 17 D HA 0.048 4.688 4.640 -0.000 0.000 0.220 17 D C 0.056 176.499 176.300 0.238 0.000 1.039 17 D CA 0.464 54.585 54.000 0.202 0.000 0.866 17 D CB 0.341 41.206 40.800 0.109 0.000 0.913 17 D HN 0.044 nan 8.370 nan 0.000 0.523 18 V N 2.113 122.147 119.914 0.200 0.000 2.378 18 V HA 0.250 4.369 4.120 -0.000 0.000 0.288 18 V C 0.339 176.222 176.094 -0.351 0.000 1.016 18 V CA -1.040 61.261 62.300 0.003 0.000 0.840 18 V CB 2.333 34.142 31.823 -0.024 0.000 0.994 18 V HN -0.013 nan 8.190 nan 0.000 0.431 19 I N 7.546 127.724 120.570 -0.653 0.000 2.668 19 I HA 0.180 4.349 4.170 -0.000 0.000 0.285 19 I C -1.536 174.066 176.117 -0.858 0.000 1.168 19 I CA -1.439 58.995 61.300 -1.442 0.000 1.424 19 I CB 1.520 38.915 38.000 -1.008 0.000 1.377 19 I HN 0.502 nan 8.210 nan 0.000 0.560 20 P HA -0.010 nan 4.420 nan 0.000 0.262 20 P C -0.251 176.874 177.300 -0.291 0.000 1.647 20 P CA 0.174 63.046 63.100 -0.381 0.000 0.865 20 P CB -0.545 31.035 31.700 -0.200 0.000 1.834 21 T N 0.648 115.019 114.554 -0.306 0.000 2.884 21 T HA 0.159 4.509 4.350 -0.000 0.000 0.298 21 T C -0.051 174.576 174.700 -0.121 0.000 0.998 21 T CA -0.216 61.761 62.100 -0.204 0.000 1.124 21 T CB 0.180 68.927 68.868 -0.201 0.000 0.931 21 T HN 0.122 nan 8.240 nan 0.000 0.531 22 Q N 4.308 124.058 119.800 -0.084 0.000 2.394 22 Q HA 0.581 4.921 4.340 -0.000 0.000 0.259 22 Q C 0.136 176.112 176.000 -0.040 0.000 1.021 22 Q CA -0.762 55.009 55.803 -0.053 0.000 0.805 22 Q CB 1.294 30.010 28.738 -0.038 0.000 1.226 22 Q HN 0.767 nan 8.270 nan 0.000 0.476 23 R N 0.508 120.987 120.500 -0.036 0.000 3.906 23 R HA -0.209 4.131 4.340 -0.000 0.000 0.449 23 R C -0.111 176.174 176.300 -0.024 0.000 0.241 23 R CA 1.512 57.597 56.100 -0.025 0.000 1.420 23 R CB -1.002 29.288 30.300 -0.017 0.000 1.053 23 R HN 0.819 nan 8.270 nan 0.000 0.539 24 D N 1.414 121.806 120.400 -0.013 0.000 2.378 24 D HA -0.063 4.577 4.640 -0.000 0.000 0.227 24 D C 0.025 176.322 176.300 -0.007 0.000 1.012 24 D CA 0.642 54.639 54.000 -0.005 0.000 0.905 24 D CB -0.171 40.629 40.800 0.001 0.000 0.895 24 D HN 0.179 nan 8.370 nan 0.000 0.532 25 R N 1.764 122.255 120.500 -0.016 0.000 2.449 25 R HA 0.190 4.529 4.340 -0.000 0.000 0.296 25 R C -2.250 174.034 176.300 -0.027 0.000 1.047 25 R CA -1.195 54.896 56.100 -0.015 0.000 1.018 25 R CB 0.258 30.548 30.300 -0.016 0.000 0.962 25 R HN 0.012 nan 8.270 nan 0.000 0.428 26 P HA 0.030 nan 4.420 nan 0.000 0.274 26 P C -0.585 176.693 177.300 -0.036 0.000 1.256 26 P CA -0.393 62.691 63.100 -0.026 0.000 0.795 26 P CB 0.595 32.301 31.700 0.011 0.000 1.038 27 V N 0.988 120.865 119.914 -0.060 0.000 2.432 27 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 27 V C 0.418 176.545 176.094 0.054 0.000 1.043 27 V CA -0.404 61.876 62.300 -0.034 0.000 0.925 27 V CB 0.561 32.298 31.823 -0.142 0.000 0.985 27 V HN 0.602 nan 8.190 nan 0.000 0.466 28 A N 5.974 128.850 122.820 0.094 0.000 2.343 28 A HA 0.620 4.940 4.320 -0.000 0.000 0.305 28 A C -0.406 177.295 177.584 0.196 0.000 1.308 28 A CA -0.266 51.842 52.037 0.119 0.000 0.949 28 A CB 0.163 19.219 19.000 0.094 0.000 1.148 28 A HN 0.640 nan 8.150 nan 0.000 0.545 29 V N 3.468 123.499 119.914 0.196 0.000 2.417 29 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 29 V C 0.414 176.624 176.094 0.192 0.000 1.024 29 V CA -0.280 62.174 62.300 0.256 0.000 0.861 29 V CB 1.614 33.564 31.823 0.212 0.000 0.985 29 V HN 0.976 nan 8.190 nan 0.000 0.436 30 S N 4.589 120.411 115.700 0.204 0.000 2.451 30 S HA 0.820 5.290 4.470 -0.000 0.000 0.301 30 S C -0.772 173.914 174.600 0.143 0.000 1.116 30 S CA -0.661 57.625 58.200 0.143 0.000 1.093 30 S CB 1.695 64.966 63.200 0.118 0.000 1.017 30 S HN 0.401 nan 8.310 nan 0.000 0.482 31 V N 2.170 122.145 119.914 0.102 0.000 2.628 31 V HA 0.851 4.971 4.120 -0.000 0.000 0.306 31 V C -0.090 176.034 176.094 0.050 0.000 1.045 31 V CA -0.623 61.725 62.300 0.080 0.000 0.905 31 V CB 1.764 33.618 31.823 0.052 0.000 0.997 31 V HN 1.009 nan 8.190 nan 0.000 0.436 32 S N 4.492 120.216 115.700 0.041 0.000 2.706 32 S HA 0.561 5.031 4.470 -0.000 0.000 0.270 32 S C -1.171 173.426 174.600 -0.005 0.000 1.163 32 S CA -0.572 57.642 58.200 0.024 0.000 1.042 32 S CB 0.475 63.710 63.200 0.059 0.000 1.079 32 S HN 0.590 nan 8.310 nan 0.000 0.474 33 L N 4.604 125.761 121.223 -0.111 0.000 2.326 33 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 33 L C -0.012 176.707 176.870 -0.253 0.000 1.092 33 L CA -0.676 54.000 54.840 -0.275 0.000 0.810 33 L CB 0.829 42.459 42.059 -0.715 0.000 1.153 33 L HN 0.434 nan 8.230 nan 0.000 0.439 34 K N 4.238 124.526 120.400 -0.186 0.000 2.507 34 K HA 0.403 4.722 4.320 -0.000 0.000 0.253 34 K C -0.844 175.617 176.600 -0.231 0.000 0.969 34 K CA -0.455 55.771 56.287 -0.101 0.000 0.908 34 K CB 1.349 33.859 32.500 0.017 0.000 1.127 34 K HN 0.217 nan 8.250 nan 0.000 0.437 35 F N 2.985 122.964 119.950 0.048 0.000 2.495 35 F HA 0.061 4.588 4.527 -0.000 0.000 0.365 35 F C 1.759 177.642 175.800 0.138 0.000 1.090 35 F CA -0.247 57.829 58.000 0.127 0.000 1.235 35 F CB 0.451 39.529 39.000 0.130 0.000 1.119 35 F HN 0.353 nan 8.300 nan 0.000 0.562 36 I N 1.213 121.863 120.570 0.134 0.000 3.339 36 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 36 I C 0.458 176.415 176.117 -0.268 0.000 1.201 36 I CA 0.687 61.919 61.300 -0.112 0.000 1.434 36 I CB -0.509 37.342 38.000 -0.249 0.000 1.152 36 I HN 0.549 nan 8.210 nan 0.000 0.443 37 N N 0.129 118.779 118.700 -0.083 0.000 3.265 37 N HA 0.378 5.118 4.740 -0.000 0.000 0.235 37 N C -1.713 173.852 175.510 0.091 0.000 1.343 37 N CA -0.351 52.535 53.050 -0.272 0.000 0.904 37 N CB 2.235 40.597 38.487 -0.208 0.000 1.492 37 N HN -0.162 nan 8.380 nan 0.000 0.504 38 I N 3.203 123.834 120.570 0.102 0.000 2.439 38 I HA 0.292 4.462 4.170 -0.000 0.000 0.283 38 I C 1.083 177.233 176.117 0.056 0.000 1.023 38 I CA -0.399 60.909 61.300 0.014 0.000 1.100 38 I CB 1.749 39.651 38.000 -0.163 0.000 1.238 38 I HN 0.458 nan 8.210 nan 0.000 0.445 39 L N 4.371 125.617 121.223 0.039 0.000 2.221 39 L HA 0.302 4.642 4.340 -0.000 0.000 0.202 39 L C 0.359 177.316 176.870 0.144 0.000 1.074 39 L CA 0.703 55.608 54.840 0.108 0.000 0.795 39 L CB 0.097 42.200 42.059 0.074 0.000 0.960 39 L HN 0.547 nan 8.230 nan 0.000 0.458 40 E N -0.284 119.954 120.200 0.063 0.000 2.308 40 E HA 0.544 4.894 4.350 -0.000 0.000 0.275 40 E C -1.509 175.110 176.600 0.031 0.000 0.890 40 E CA -0.365 56.095 56.400 0.100 0.000 0.754 40 E CB 3.439 33.191 29.700 0.088 0.000 1.207 40 E HN -0.232 nan 8.360 nan 0.000 0.426 41 V N 2.535 122.512 119.914 0.105 0.000 2.876 41 V HA 0.471 4.590 4.120 -0.000 0.000 0.312 41 V C -0.702 175.475 176.094 0.138 0.000 1.085 41 V CA -0.846 61.507 62.300 0.087 0.000 0.945 41 V CB 2.206 34.073 31.823 0.073 0.000 1.017 41 V HN 0.609 nan 8.190 nan 0.000 0.428 42 N N 2.255 121.020 118.700 0.109 0.000 2.581 42 N HA 0.228 4.967 4.740 -0.000 0.000 0.279 42 N C 0.385 175.945 175.510 0.083 0.000 1.124 42 N CA -0.285 52.821 53.050 0.094 0.000 0.833 42 N CB 2.200 40.732 38.487 0.075 0.000 1.338 42 N HN 0.841 nan 8.380 nan 0.000 0.533 43 E N 3.304 123.552 120.200 0.080 0.000 2.274 43 E HA -0.021 4.328 4.350 -0.000 0.000 0.194 43 E C 1.395 178.024 176.600 0.048 0.000 0.996 43 E CA 0.551 56.987 56.400 0.060 0.000 0.840 43 E CB 0.370 30.100 29.700 0.049 0.000 0.772 43 E HN 0.574 nan 8.360 nan 0.000 0.491 44 I N 0.903 121.501 120.570 0.047 0.000 2.233 44 I HA -0.181 3.988 4.170 -0.000 0.000 0.243 44 I C 2.531 178.672 176.117 0.039 0.000 1.093 44 I CA 1.650 62.973 61.300 0.039 0.000 1.380 44 I CB -1.309 36.713 38.000 0.037 0.000 1.067 44 I HN 0.221 nan 8.210 nan 0.000 0.413 45 T N -3.171 111.410 114.554 0.045 0.000 3.060 45 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 45 T C 0.691 175.423 174.700 0.052 0.000 1.079 45 T CA -0.078 62.049 62.100 0.045 0.000 1.013 45 T CB -0.563 68.331 68.868 0.043 0.000 0.975 45 T HN 0.353 nan 8.240 nan 0.000 0.518 46 N N 1.703 120.439 118.700 0.059 0.000 2.727 46 N HA -0.133 4.606 4.740 -0.000 0.000 0.251 46 N C -1.209 174.350 175.510 0.081 0.000 1.040 46 N CA 0.385 53.476 53.050 0.069 0.000 0.712 46 N CB -0.671 37.853 38.487 0.061 0.000 0.912 46 N HN 0.693 nan 8.380 nan 0.000 0.545 47 E N 0.026 120.276 120.200 0.083 0.000 2.272 47 E HA 0.584 4.934 4.350 -0.000 0.000 0.269 47 E C -0.861 175.795 176.600 0.093 0.000 0.877 47 E CA -0.813 55.640 56.400 0.089 0.000 0.755 47 E CB 2.672 32.412 29.700 0.066 0.000 1.192 47 E HN -0.063 nan 8.360 nan 0.000 0.422 48 V N 1.989 121.975 119.914 0.119 0.000 2.735 48 V HA 0.284 4.404 4.120 -0.000 0.000 0.310 48 V C -0.886 175.287 176.094 0.131 0.000 1.061 48 V CA -0.741 61.615 62.300 0.093 0.000 0.913 48 V CB 2.147 34.007 31.823 0.061 0.000 1.005 48 V HN 0.659 nan 8.190 nan 0.000 0.428 49 D N 2.968 123.412 120.400 0.074 0.000 2.453 49 D HA 0.510 5.150 4.640 -0.000 0.000 0.238 49 D C -1.220 175.142 176.300 0.104 0.000 1.088 49 D CA 0.091 54.145 54.000 0.090 0.000 0.854 49 D CB 1.837 42.668 40.800 0.052 0.000 1.076 49 D HN 0.323 nan 8.370 nan 0.000 0.533 50 V N 3.602 123.652 119.914 0.226 0.000 3.001 50 V HA 0.596 4.716 4.120 -0.000 0.000 0.314 50 V C -0.941 175.334 176.094 0.302 0.000 1.099 50 V CA -0.518 61.941 62.300 0.265 0.000 0.989 50 V CB 2.426 34.453 31.823 0.341 0.000 1.040 50 V HN 0.283 nan 8.190 nan 0.000 0.434 51 V N 5.632 125.694 119.914 0.247 0.000 2.555 51 V HA 0.758 4.878 4.120 -0.000 0.000 0.302 51 V C -0.666 175.524 176.094 0.160 0.000 1.038 51 V CA -0.375 61.975 62.300 0.084 0.000 0.887 51 V CB 1.363 33.195 31.823 0.015 0.000 0.991 51 V HN 0.899 nan 8.190 nan 0.000 0.434 52 F N 1.562 121.514 119.950 0.003 0.000 2.741 52 F HA 0.724 5.250 4.527 -0.000 0.000 0.311 52 F C -2.084 173.746 175.800 0.051 0.000 1.149 52 F CA -1.559 56.351 58.000 -0.150 0.000 0.930 52 F CB 1.200 39.928 39.000 -0.453 0.000 1.312 52 F HN 0.323 nan 8.300 nan 0.000 0.450 53 W N 2.482 123.795 121.300 0.022 0.000 2.316 53 W HA 0.464 5.124 4.660 -0.000 0.000 0.308 53 W C -0.085 176.467 176.519 0.054 0.000 1.106 53 W CA -0.937 56.367 57.345 -0.069 0.000 1.262 53 W CB 1.419 30.799 29.460 -0.134 0.000 1.233 53 W HN 0.745 nan 8.180 nan 0.000 0.447 54 Q N 2.747 122.691 119.800 0.241 0.000 3.027 54 Q HA 0.035 4.375 4.340 -0.000 0.000 0.260 54 Q C 0.427 176.452 176.000 0.042 0.000 1.379 54 Q CA -0.122 55.798 55.803 0.196 0.000 1.038 54 Q CB 0.189 29.054 28.738 0.212 0.000 1.578 54 Q HN 0.448 nan 8.270 nan 0.000 0.571 55 Q N 1.979 121.825 119.800 0.076 0.000 2.257 55 Q HA 0.036 4.376 4.340 -0.000 0.000 0.273 55 Q C -1.034 175.013 176.000 0.078 0.000 1.153 55 Q CA 0.486 56.317 55.803 0.045 0.000 0.922 55 Q CB 0.462 29.253 28.738 0.087 0.000 1.242 55 Q HN 0.364 nan 8.270 nan 0.000 0.409 56 T N 3.227 117.845 114.554 0.108 0.000 2.885 56 T HA 0.592 4.941 4.350 -0.000 0.000 0.285 56 T C -0.748 174.111 174.700 0.265 0.000 1.019 56 T CA -0.558 61.686 62.100 0.241 0.000 1.010 56 T CB 1.925 71.019 68.868 0.378 0.000 1.022 56 T HN 0.478 nan 8.240 nan 0.000 0.466 57 T N 2.305 117.056 114.554 0.328 0.000 3.041 57 T HA 0.656 5.005 4.350 -0.000 0.000 0.321 57 T C -1.580 173.349 174.700 0.381 0.000 1.184 57 T CA -0.914 61.298 62.100 0.186 0.000 1.050 57 T CB 1.054 69.963 68.868 0.068 0.000 1.159 57 T HN 0.815 nan 8.240 nan 0.000 0.469 58 W N 0.597 121.963 121.300 0.111 0.000 2.923 58 W HA 0.814 5.473 4.660 -0.001 0.000 0.373 58 W C -1.505 175.073 176.519 0.098 0.000 1.205 58 W CA -0.960 56.458 57.345 0.121 0.000 1.180 58 W CB 0.861 30.443 29.460 0.203 0.000 1.477 58 W HN 0.599 nan 8.180 nan 0.000 0.581 59 S N 1.048 116.902 115.700 0.258 0.000 2.532 59 S HA 0.398 4.867 4.470 -0.000 0.000 0.299 59 S C -1.915 172.800 174.600 0.193 0.000 1.105 59 S CA -0.420 57.837 58.200 0.095 0.000 1.018 59 S CB 0.992 64.228 63.200 0.059 0.000 1.021 59 S HN 0.483 nan 8.310 nan 0.000 0.483 60 D N 3.158 123.627 120.400 0.115 0.000 2.389 60 D HA 0.315 4.955 4.640 -0.000 0.000 0.256 60 D C 0.856 177.193 176.300 0.062 0.000 1.239 60 D CA -0.416 53.663 54.000 0.132 0.000 0.925 60 D CB 0.768 41.708 40.800 0.233 0.000 1.145 60 D HN 0.548 nan 8.370 nan 0.000 0.542 61 R N 0.510 121.029 120.500 0.032 0.000 2.241 61 R HA -0.070 4.269 4.340 -0.000 0.000 0.224 61 R C 1.758 178.074 176.300 0.028 0.000 1.101 61 R CA 1.497 57.606 56.100 0.016 0.000 0.995 61 R CB 0.051 30.352 30.300 0.001 0.000 0.870 61 R HN 0.438 nan 8.270 nan 0.000 0.463 62 T N -1.958 112.615 114.554 0.032 0.000 3.113 62 T HA 0.030 4.379 4.350 -0.000 0.000 0.263 62 T C 1.577 176.309 174.700 0.054 0.000 1.143 62 T CA 0.593 62.712 62.100 0.032 0.000 1.090 62 T CB -0.004 68.876 68.868 0.018 0.000 0.922 62 T HN 0.159 nan 8.240 nan 0.000 0.521 63 L N 0.266 121.538 121.223 0.082 0.000 2.554 63 L HA 0.482 4.822 4.340 -0.000 0.000 0.225 63 L C 1.661 178.674 176.870 0.239 0.000 1.104 63 L CA -0.381 54.538 54.840 0.131 0.000 0.866 63 L CB -0.409 41.731 42.059 0.134 0.000 1.047 63 L HN 0.253 nan 8.230 nan 0.000 0.468 64 A N 0.871 123.777 122.820 0.143 0.000 2.483 64 A HA 0.247 4.567 4.320 -0.000 0.000 0.238 64 A C -0.811 176.904 177.584 0.219 0.000 1.070 64 A CA 0.106 52.200 52.037 0.094 0.000 0.770 64 A CB -0.169 18.823 19.000 -0.015 0.000 1.008 64 A HN 0.424 nan 8.150 nan 0.000 0.497 65 W N 1.252 122.518 121.300 -0.057 0.000 3.118 65 W HA 0.477 5.136 4.660 -0.000 0.000 0.328 65 W C -0.799 175.710 176.519 -0.016 0.000 1.239 65 W CA -0.983 56.320 57.345 -0.070 0.000 1.176 65 W CB 0.724 30.090 29.460 -0.157 0.000 1.433 65 W HN 0.720 nan 8.180 nan 0.000 0.562 66 N N 1.838 120.662 118.700 0.207 0.000 2.416 66 N HA 0.044 4.784 4.740 -0.000 0.000 0.271 66 N C 0.717 176.320 175.510 0.155 0.000 1.245 66 N CA 0.419 53.547 53.050 0.129 0.000 0.940 66 N CB 0.876 39.503 38.487 0.233 0.000 1.175 66 N HN 0.594 nan 8.380 nan 0.000 0.483 67 S N 2.467 118.099 115.700 -0.112 0.000 2.631 67 S HA -0.049 4.421 4.470 -0.000 0.000 0.217 67 S C 1.776 176.342 174.600 -0.056 0.000 0.958 67 S CA 0.398 58.562 58.200 -0.060 0.000 0.920 67 S CB -0.229 62.826 63.200 -0.242 0.000 0.776 67 S HN 0.712 nan 8.310 nan 0.000 0.517 68 S N 1.042 116.673 115.700 -0.115 0.000 2.392 68 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 68 S C 0.947 175.114 174.600 -0.722 0.000 1.041 68 S CA 1.296 59.263 58.200 -0.388 0.000 1.026 68 S CB -0.605 62.363 63.200 -0.386 0.000 0.845 68 S HN 0.791 nan 8.310 nan 0.000 0.465 69 H N 0.507 119.634 119.070 0.096 0.000 3.038 69 H HA 0.442 4.997 4.556 -0.001 0.000 0.238 69 H C -0.467 174.936 175.328 0.125 0.000 1.246 69 H CA 0.178 56.274 56.048 0.081 0.000 0.966 69 H CB 0.142 29.931 29.762 0.044 0.000 2.394 69 H HN 0.557 nan 8.280 nan 0.000 0.633 70 S N -0.315 115.523 115.700 0.229 0.000 2.546 70 S HA 0.531 5.000 4.470 -0.000 0.000 0.274 70 S C -3.206 171.564 174.600 0.284 0.000 1.121 70 S CA -1.727 56.649 58.200 0.292 0.000 0.887 70 S CB 3.119 66.591 63.200 0.454 0.000 1.094 70 S HN -0.216 nan 8.310 nan 0.000 0.474 71 P HA -0.012 nan 4.420 nan 0.000 0.265 71 P C -0.245 177.269 177.300 0.358 0.000 1.167 71 P CA 0.512 63.758 63.100 0.243 0.000 0.760 71 P CB 0.310 32.128 31.700 0.197 0.000 0.783 72 D N 0.816 121.336 120.400 0.201 0.000 2.240 72 D HA -0.019 4.621 4.640 -0.000 0.000 0.206 72 D C 0.459 176.824 176.300 0.109 0.000 0.963 72 D CA 1.140 55.176 54.000 0.059 0.000 0.863 72 D CB -0.008 40.779 40.800 -0.022 0.000 0.973 72 D HN 0.432 nan 8.370 nan 0.000 0.501 73 Q N -0.136 119.799 119.800 0.225 0.000 2.451 73 Q HA 0.642 4.982 4.340 -0.000 0.000 0.281 73 Q C -1.279 174.861 176.000 0.233 0.000 1.099 73 Q CA -1.039 54.904 55.803 0.234 0.000 0.806 73 Q CB 3.612 32.405 28.738 0.092 0.000 1.419 73 Q HN 0.036 nan 8.270 nan 0.000 0.427 74 V N -2.327 117.698 119.914 0.185 0.000 3.147 74 V HA 0.640 4.759 4.120 -0.000 0.000 0.306 74 V C -0.855 175.258 176.094 0.032 0.000 1.209 74 V CA -0.876 61.465 62.300 0.067 0.000 1.023 74 V CB 2.138 33.945 31.823 -0.027 0.000 1.059 74 V HN 0.651 nan 8.190 nan 0.000 0.435 75 S N 1.522 117.223 115.700 0.002 0.000 2.422 75 S HA 0.728 5.198 4.470 -0.000 0.000 0.298 75 S C -0.318 174.268 174.600 -0.023 0.000 1.118 75 S CA -0.420 57.776 58.200 -0.008 0.000 1.083 75 S CB 1.081 64.275 63.200 -0.011 0.000 0.971 75 S HN 0.763 nan 8.310 nan 0.000 0.478 76 V N 6.319 126.217 119.914 -0.026 0.000 2.555 76 V HA 0.415 4.535 4.120 -0.000 0.000 0.302 76 V C -2.388 173.678 176.094 -0.047 0.000 1.038 76 V CA -2.376 59.902 62.300 -0.037 0.000 0.887 76 V CB 1.648 33.451 31.823 -0.033 0.000 0.991 76 V HN 0.566 nan 8.190 nan 0.000 0.434 77 P HA 0.193 nan 4.420 nan 0.000 0.271 77 P C 0.999 178.244 177.300 -0.091 0.000 1.216 77 P CA -0.227 62.836 63.100 -0.062 0.000 0.776 77 P CB 0.537 32.209 31.700 -0.047 0.000 0.881 78 I N 1.993 122.472 120.570 -0.151 0.000 2.315 78 I HA -0.227 3.942 4.170 -0.000 0.000 0.251 78 I C 1.867 177.899 176.117 -0.141 0.000 1.125 78 I CA 2.039 63.201 61.300 -0.230 0.000 1.392 78 I CB -1.641 36.133 38.000 -0.375 0.000 1.065 78 I HN 0.355 nan 8.210 nan 0.000 0.424 79 S N -1.011 114.630 115.700 -0.099 0.000 2.515 79 S HA -0.016 4.453 4.470 -0.000 0.000 0.231 79 S C 1.721 176.297 174.600 -0.040 0.000 0.987 79 S CA 0.746 58.906 58.200 -0.067 0.000 0.936 79 S CB -0.249 62.919 63.200 -0.053 0.000 0.766 79 S HN 0.335 nan 8.310 nan 0.000 0.528 80 S N 0.719 116.398 115.700 -0.035 0.000 2.540 80 S HA 0.466 4.936 4.470 -0.000 0.000 0.218 80 S C 0.172 174.783 174.600 0.018 0.000 0.977 80 S CA -0.356 57.834 58.200 -0.016 0.000 0.918 80 S CB -0.084 63.099 63.200 -0.029 0.000 0.806 80 S HN 0.403 nan 8.310 nan 0.000 0.496 81 L N -0.417 120.826 121.223 0.034 0.000 2.309 81 L HA 0.606 4.945 4.340 -0.000 0.000 0.261 81 L C -0.751 176.210 176.870 0.151 0.000 1.021 81 L CA -1.111 53.803 54.840 0.125 0.000 0.823 81 L CB 1.134 43.288 42.059 0.158 0.000 1.366 81 L HN 0.297 nan 8.230 nan 0.000 0.423 82 W N 1.612 122.962 121.300 0.083 0.000 2.261 82 W HA 0.611 5.271 4.660 -0.000 0.000 0.323 82 W C -1.311 175.201 176.519 -0.012 0.000 1.243 82 W CA -0.239 57.117 57.345 0.018 0.000 1.210 82 W CB 0.969 30.433 29.460 0.007 0.000 1.149 82 W HN 0.085 nan 8.180 nan 0.000 0.562 83 V N 7.349 126.530 119.914 -1.222 0.000 2.789 83 V HA 0.360 4.480 4.120 -0.000 0.000 0.311 83 V C -2.018 172.908 176.094 -1.946 0.000 1.073 83 V CA -2.287 59.203 62.300 -1.350 0.000 0.921 83 V CB 2.083 33.544 31.823 -0.603 0.000 1.009 83 V HN 0.473 nan 8.190 nan 0.000 0.426 84 P HA 0.082 nan 4.420 nan 0.000 0.264 84 P C -0.490 176.522 177.300 -0.479 0.000 1.193 84 P CA -0.018 62.489 63.100 -0.988 0.000 0.763 84 P CB 0.258 31.596 31.700 -0.603 0.000 0.810 85 D N 4.378 124.661 120.400 -0.195 0.000 3.085 85 D HA 0.028 4.668 4.640 -0.000 0.000 0.243 85 D C 0.032 176.366 176.300 0.056 0.000 1.232 85 D CA 0.013 53.986 54.000 -0.046 0.000 0.913 85 D CB -0.491 40.357 40.800 0.079 0.000 1.108 85 D HN 0.256 nan 8.370 nan 0.000 0.468 86 L N 0.310 121.535 121.223 0.004 0.000 2.467 86 L HA 0.437 4.776 4.340 -0.000 0.000 0.270 86 L C 0.596 177.500 176.870 0.056 0.000 1.205 86 L CA -0.277 54.596 54.840 0.055 0.000 0.828 86 L CB 0.702 42.776 42.059 0.025 0.000 1.101 86 L HN 0.290 nan 8.230 nan 0.000 0.479 87 A N 1.785 124.656 122.820 0.085 0.000 2.517 87 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 87 A C -0.731 176.880 177.584 0.046 0.000 1.050 87 A CA -0.503 51.572 52.037 0.063 0.000 0.694 87 A CB 1.527 20.575 19.000 0.080 0.000 1.277 87 A HN 0.726 nan 8.150 nan 0.000 0.400 88 A N 1.662 124.530 122.820 0.081 0.000 2.343 88 A HA 0.529 4.849 4.320 -0.000 0.000 0.305 88 A C 0.353 178.083 177.584 0.243 0.000 1.308 88 A CA -0.381 51.736 52.037 0.133 0.000 0.949 88 A CB -0.506 18.709 19.000 0.359 0.000 1.148 88 A HN 0.844 nan 8.150 nan 0.000 0.545 89 Y N 2.108 122.529 120.300 0.202 0.000 2.228 89 Y HA -0.233 4.317 4.550 -0.001 0.000 0.285 89 Y C 1.938 177.942 175.900 0.173 0.000 1.178 89 Y CA 1.931 60.153 58.100 0.204 0.000 1.202 89 Y CB -0.379 38.192 38.460 0.185 0.000 0.974 89 Y HN 0.834 nan 8.280 nan 0.000 0.527 90 N N -0.239 118.678 118.700 0.362 0.000 2.273 90 N HA 0.288 5.027 4.740 -0.000 0.000 0.231 90 N C -0.039 175.642 175.510 0.285 0.000 1.134 90 N CA 0.322 53.547 53.050 0.292 0.000 0.856 90 N CB -0.115 38.536 38.487 0.273 0.000 1.068 90 N HN 0.070 nan 8.380 nan 0.000 0.510 91 A N 0.642 123.574 122.820 0.186 0.000 2.440 91 A HA 0.337 4.657 4.320 -0.000 0.000 0.251 91 A C 0.957 178.467 177.584 -0.122 0.000 1.089 91 A CA -0.411 51.535 52.037 -0.151 0.000 0.779 91 A CB 0.195 19.084 19.000 -0.186 0.000 1.022 91 A HN 0.392 nan 8.150 nan 0.000 0.492 92 I N 1.103 121.555 120.570 -0.198 0.000 3.941 92 I HA 0.033 4.202 4.170 -0.000 0.000 0.321 92 I C 0.711 176.756 176.117 -0.121 0.000 1.284 92 I CA 0.824 62.062 61.300 -0.104 0.000 1.226 92 I CB 0.148 38.112 38.000 -0.060 0.000 1.045 92 I HN 0.799 nan 8.210 nan 0.000 0.420 93 S N -0.023 115.568 115.700 -0.183 0.000 2.651 93 S HA 0.473 4.943 4.470 -0.000 0.000 0.279 93 S C -0.654 173.848 174.600 -0.164 0.000 1.148 93 S CA -0.993 57.119 58.200 -0.147 0.000 0.837 93 S CB 1.922 65.040 63.200 -0.137 0.000 1.138 93 S HN 0.108 nan 8.310 nan 0.000 0.478 94 K N -0.449 119.874 120.400 -0.128 0.000 2.107 94 K HA 0.560 4.880 4.320 -0.000 0.000 0.251 94 K C -2.979 173.551 176.600 -0.116 0.000 1.012 94 K CA -1.842 54.371 56.287 -0.123 0.000 0.920 94 K CB -0.725 31.712 32.500 -0.105 0.000 1.033 94 K HN 0.268 nan 8.250 nan 0.000 0.478 95 P HA -0.004 nan 4.420 nan 0.000 0.267 95 P C -1.154 176.095 177.300 -0.084 0.000 1.209 95 P CA 0.028 63.077 63.100 -0.085 0.000 0.763 95 P CB 0.494 32.163 31.700 -0.053 0.000 0.816 96 E N 3.376 123.518 120.200 -0.096 0.000 2.042 96 E HA 0.217 4.567 4.350 -0.000 0.000 0.260 96 E C -0.864 175.680 176.600 -0.092 0.000 0.975 96 E CA -0.659 55.693 56.400 -0.081 0.000 0.799 96 E CB 0.276 29.932 29.700 -0.072 0.000 1.131 96 E HN 0.109 nan 8.360 nan 0.000 0.423 97 V N 6.847 126.717 119.914 -0.074 0.000 2.446 97 V HA -0.028 4.092 4.120 -0.000 0.000 0.276 97 V C 1.262 177.318 176.094 -0.063 0.000 1.030 97 V CA 0.327 62.583 62.300 -0.074 0.000 1.033 97 V CB 0.611 32.415 31.823 -0.031 0.000 0.993 97 V HN 0.803 nan 8.190 nan 0.000 0.477 98 L N 4.119 125.296 121.223 -0.076 0.000 2.509 98 L HA 0.122 4.462 4.340 -0.000 0.000 0.222 98 L C 1.171 178.011 176.870 -0.051 0.000 1.123 98 L CA 0.375 55.182 54.840 -0.055 0.000 0.856 98 L CB -0.274 41.757 42.059 -0.047 0.000 0.985 98 L HN 0.844 nan 8.230 nan 0.000 0.456 99 T N -3.836 110.679 114.554 -0.065 0.000 2.942 99 T HA 0.545 4.895 4.350 -0.000 0.000 0.289 99 T C -2.653 172.027 174.700 -0.033 0.000 1.044 99 T CA -2.171 59.889 62.100 -0.066 0.000 1.023 99 T CB 1.447 70.240 68.868 -0.126 0.000 1.123 99 T HN -0.296 nan 8.240 nan 0.000 0.512 100 P HA 0.137 nan 4.420 nan 0.000 0.262 100 P C -0.419 176.905 177.300 0.041 0.000 1.182 100 P CA 0.031 63.128 63.100 -0.004 0.000 0.761 100 P CB 0.144 31.834 31.700 -0.016 0.000 0.795 101 Q N 2.251 122.081 119.800 0.050 0.000 3.247 101 Q HA 0.214 4.554 4.340 -0.000 0.000 0.326 101 Q C -0.401 175.615 176.000 0.026 0.000 1.402 101 Q CA -0.028 55.836 55.803 0.101 0.000 0.994 101 Q CB -0.352 28.414 28.738 0.046 0.000 1.647 101 Q HN 0.410 nan 8.270 nan 0.000 0.523 102 L N 0.142 121.410 121.223 0.074 0.000 2.334 102 L HA 0.810 5.149 4.340 -0.000 0.000 0.273 102 L C -0.147 176.766 176.870 0.072 0.000 1.013 102 L CA -0.976 53.874 54.840 0.017 0.000 0.816 102 L CB 1.583 43.646 42.059 0.007 0.000 1.278 102 L HN 0.233 nan 8.230 nan 0.000 0.431 103 A N 2.121 124.938 122.820 -0.004 0.000 2.313 103 A HA 0.869 5.189 4.320 -0.000 0.000 0.323 103 A C -0.915 176.668 177.584 -0.002 0.000 1.133 103 A CA -0.624 51.432 52.037 0.032 0.000 0.847 103 A CB 1.659 20.624 19.000 -0.059 0.000 1.308 103 A HN 0.655 nan 8.150 nan 0.000 0.475 104 R N -0.103 120.385 120.500 -0.020 0.000 2.437 104 R HA 0.594 4.934 4.340 -0.000 0.000 0.310 104 R C -1.791 174.484 176.300 -0.042 0.000 0.955 104 R CA -0.184 55.902 56.100 -0.023 0.000 0.851 104 R CB 1.299 31.582 30.300 -0.028 0.000 1.161 104 R HN 0.462 nan 8.270 nan 0.000 0.446 105 V N 5.341 125.266 119.914 0.019 0.000 2.409 105 V HA 0.436 4.555 4.120 -0.000 0.000 0.291 105 V C -0.329 175.845 176.094 0.133 0.000 1.020 105 V CA -0.935 61.398 62.300 0.056 0.000 0.848 105 V CB 1.758 33.655 31.823 0.124 0.000 0.990 105 V HN 0.513 nan 8.190 nan 0.000 0.430 106 V N 3.842 123.755 119.914 -0.001 0.000 2.567 106 V HA 0.195 4.315 4.120 -0.000 0.000 0.289 106 V C 1.553 177.429 176.094 -0.364 0.000 1.049 106 V CA 0.310 62.538 62.300 -0.120 0.000 0.969 106 V CB 1.599 33.339 31.823 -0.138 0.000 0.995 106 V HN 1.076 nan 8.190 nan 0.000 0.471 107 S N 1.957 117.128 115.700 -0.882 0.000 2.441 107 S HA -0.233 4.237 4.470 -0.000 0.000 0.242 107 S C 1.186 175.354 174.600 -0.720 0.000 1.018 107 S CA 1.544 58.784 58.200 -1.600 0.000 0.988 107 S CB -0.490 61.705 63.200 -1.674 0.000 0.778 107 S HN 0.974 nan 8.310 nan 0.000 0.498 108 D N 0.513 120.669 120.400 -0.406 0.000 2.328 108 D HA 0.201 4.840 4.640 -0.000 0.000 0.226 108 D C 1.316 177.534 176.300 -0.137 0.000 1.066 108 D CA 0.599 54.461 54.000 -0.230 0.000 0.861 108 D CB -0.528 40.168 40.800 -0.173 0.000 0.912 108 D HN 0.610 nan 8.370 nan 0.000 0.521 109 G N 0.535 109.265 108.800 -0.117 0.000 2.157 109 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.239 109 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.239 109 G C 0.008 174.865 174.900 -0.071 0.000 0.982 109 G CA 0.115 45.191 45.100 -0.040 0.000 0.650 109 G HN 0.493 nan 8.290 nan 0.000 0.527 110 E N 0.296 120.429 120.200 -0.111 0.000 2.338 110 E HA 0.553 4.903 4.350 -0.000 0.000 0.272 110 E C 0.126 176.589 176.600 -0.228 0.000 1.029 110 E CA -0.240 56.069 56.400 -0.152 0.000 0.872 110 E CB 1.244 30.871 29.700 -0.123 0.000 1.015 110 E HN 0.353 nan 8.360 nan 0.000 0.417 111 V N 5.546 125.200 119.914 -0.434 0.000 2.540 111 V HA 0.402 4.522 4.120 -0.000 0.000 0.302 111 V C -0.980 174.733 176.094 -0.636 0.000 1.035 111 V CA -0.985 60.939 62.300 -0.627 0.000 0.873 111 V CB 1.455 32.597 31.823 -1.135 0.000 0.992 111 V HN 0.485 nan 8.190 nan 0.000 0.428 112 L N 5.206 126.210 121.223 -0.366 0.000 2.372 112 L HA 0.523 4.863 4.340 -0.000 0.000 0.274 112 L C -1.068 175.775 176.870 -0.045 0.000 0.988 112 L CA -0.621 54.102 54.840 -0.196 0.000 0.833 112 L CB 1.018 43.012 42.059 -0.108 0.000 1.236 112 L HN 0.736 nan 8.230 nan 0.000 0.410 113 Y N 4.804 125.037 120.300 -0.111 0.000 2.326 113 Y HA 0.608 5.158 4.550 -0.000 0.000 0.329 113 Y C -0.607 175.297 175.900 0.007 0.000 0.973 113 Y CA -1.286 56.810 58.100 -0.008 0.000 1.162 113 Y CB 1.921 40.472 38.460 0.152 0.000 1.147 113 Y HN 0.662 nan 8.280 nan 0.000 0.456 114 M N 10.810 130.217 119.600 -0.322 0.000 1.986 114 M HA 0.398 4.877 4.480 -0.000 0.000 0.247 114 M C -3.088 172.877 176.300 -0.557 0.000 0.851 114 M CA -1.637 53.419 55.300 -0.407 0.000 0.785 114 M CB 0.920 33.344 32.600 -0.293 0.000 1.554 114 M HN 0.399 nan 8.290 nan 0.000 0.361 115 P HA 0.218 nan 4.420 nan 0.000 0.281 115 P C -0.892 176.208 177.300 -0.333 0.000 1.249 115 P CA -0.269 62.525 63.100 -0.510 0.000 0.810 115 P CB 1.605 32.970 31.700 -0.559 0.000 1.008 116 S N 1.966 117.515 115.700 -0.252 0.000 2.452 116 S HA 0.468 4.937 4.470 -0.000 0.000 0.284 116 S C -0.169 174.312 174.600 -0.199 0.000 1.171 116 S CA -0.666 57.482 58.200 -0.087 0.000 1.064 116 S CB -0.793 62.423 63.200 0.027 0.000 0.967 116 S HN 0.251 nan 8.310 nan 0.000 0.484 117 I N 4.677 124.997 120.570 -0.416 0.000 2.474 117 I HA 0.498 4.668 4.170 -0.000 0.000 0.294 117 I C 0.145 175.936 176.117 -0.543 0.000 1.005 117 I CA -0.764 60.222 61.300 -0.522 0.000 1.113 117 I CB 1.917 39.516 38.000 -0.667 0.000 1.289 117 I HN 0.510 nan 8.210 nan 0.000 0.436 118 R N 5.809 126.153 120.500 -0.261 0.000 2.393 118 R HA 0.602 4.942 4.340 -0.000 0.000 0.310 118 R C -1.088 175.159 176.300 -0.089 0.000 0.968 118 R CA -0.321 55.702 56.100 -0.129 0.000 0.867 118 R CB 1.468 31.727 30.300 -0.067 0.000 1.124 118 R HN 0.754 nan 8.270 nan 0.000 0.450 119 Q N 3.044 122.850 119.800 0.010 0.000 2.527 119 Q HA 0.315 4.655 4.340 -0.000 0.000 0.280 119 Q C -1.437 174.452 176.000 -0.186 0.000 0.977 119 Q CA -0.892 54.843 55.803 -0.112 0.000 0.837 119 Q CB 1.721 30.373 28.738 -0.143 0.000 1.454 119 Q HN 0.582 nan 8.270 nan 0.000 0.387 120 R N 1.682 121.975 120.500 -0.344 0.000 2.486 120 R HA 0.595 4.935 4.340 -0.000 0.000 0.286 120 R C -0.989 174.992 176.300 -0.530 0.000 0.999 120 R CA -0.209 55.745 56.100 -0.243 0.000 0.993 120 R CB 0.865 31.100 30.300 -0.109 0.000 1.084 120 R HN 0.390 nan 8.270 nan 0.000 0.487 121 F N -0.901 119.081 119.950 0.053 0.000 2.603 121 F HA 0.275 4.802 4.527 -0.000 0.000 0.317 121 F C 0.357 176.184 175.800 0.045 0.000 1.066 121 F CA -0.874 57.158 58.000 0.053 0.000 0.941 121 F CB 2.077 41.110 39.000 0.056 0.000 1.291 121 F HN 0.262 nan 8.300 nan 0.000 0.472 122 S N 1.819 117.669 115.700 0.249 0.000 2.461 122 S HA 0.752 5.222 4.470 -0.000 0.000 0.322 122 S C -0.734 173.961 174.600 0.158 0.000 1.063 122 S CA -0.341 57.954 58.200 0.159 0.000 1.120 122 S CB -0.384 62.886 63.200 0.117 0.000 0.968 122 S HN 0.846 nan 8.310 nan 0.000 0.467 123 c N 2.284 120.961 118.600 0.128 0.000 3.314 123 c HA 0.609 5.179 4.570 -0.000 0.000 0.344 123 c C -0.702 173.437 174.090 0.082 0.000 1.461 123 c CA -1.006 55.381 56.329 0.097 0.000 1.249 123 c CB 0.634 43.191 42.510 0.079 0.000 1.632 123 c HN 0.604 nan 8.230 nan 0.000 0.452 124 D N 0.785 121.224 120.400 0.065 0.000 2.342 124 D HA 0.325 4.964 4.640 -0.000 0.000 0.260 124 D C 0.836 177.172 176.300 0.060 0.000 1.278 124 D CA 0.346 54.376 54.000 0.051 0.000 0.910 124 D CB 1.296 42.114 40.800 0.031 0.000 1.079 124 D HN 0.457 nan 8.370 nan 0.000 0.496 125 V N 2.566 122.515 119.914 0.058 0.000 3.307 125 V HA -0.060 4.060 4.120 -0.000 0.000 0.253 125 V C 1.053 177.142 176.094 -0.008 0.000 1.149 125 V CA 0.351 62.686 62.300 0.059 0.000 1.112 125 V CB -0.233 31.643 31.823 0.090 0.000 0.777 125 V HN 0.649 nan 8.190 nan 0.000 0.464 126 S N 1.531 117.229 115.700 -0.003 0.000 2.626 126 S HA 0.306 4.775 4.470 -0.000 0.000 0.303 126 S C 1.266 175.831 174.600 -0.058 0.000 1.256 126 S CA 0.571 58.759 58.200 -0.019 0.000 1.069 126 S CB 0.279 63.474 63.200 -0.008 0.000 0.807 126 S HN 1.357 nan 8.310 nan 0.000 0.500 127 G N 1.687 110.449 108.800 -0.064 0.000 2.179 127 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.220 127 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.220 127 G C 0.593 175.404 174.900 -0.149 0.000 0.990 127 G CA -0.033 45.011 45.100 -0.093 0.000 0.646 127 G HN 0.996 nan 8.290 nan 0.000 0.517 128 V N 0.851 120.665 119.914 -0.166 0.000 2.278 128 V HA -0.114 4.005 4.120 -0.000 0.000 0.251 128 V C 1.652 177.679 176.094 -0.111 0.000 1.062 128 V CA 2.430 64.590 62.300 -0.233 0.000 1.038 128 V CB -0.192 31.587 31.823 -0.073 0.000 0.646 128 V HN 0.480 nan 8.190 nan 0.000 0.447 129 D N 0.357 120.731 120.400 -0.043 0.000 2.741 129 D HA 0.250 4.889 4.640 -0.000 0.000 0.233 129 D C -0.115 176.158 176.300 -0.045 0.000 1.160 129 D CA 0.333 54.315 54.000 -0.029 0.000 1.003 129 D CB -0.053 40.743 40.800 -0.006 0.000 1.064 129 D HN 0.365 nan 8.370 nan 0.000 0.503 130 T N 0.063 114.577 114.554 -0.067 0.000 2.843 130 T HA 0.147 4.497 4.350 -0.000 0.000 0.302 130 T C 1.044 175.705 174.700 -0.065 0.000 1.232 130 T CA -0.572 61.492 62.100 -0.061 0.000 1.009 130 T CB 2.284 71.112 68.868 -0.068 0.000 1.254 130 T HN -0.079 nan 8.240 nan 0.000 0.504 131 E N 1.041 121.210 120.200 -0.052 0.000 2.072 131 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 131 E C 2.249 178.814 176.600 -0.059 0.000 0.985 131 E CA 1.516 57.886 56.400 -0.049 0.000 0.801 131 E CB -0.187 29.491 29.700 -0.037 0.000 0.750 131 E HN 0.654 nan 8.360 nan 0.000 0.452 132 S N -0.303 115.360 115.700 -0.062 0.000 2.489 132 S HA 0.132 4.601 4.470 -0.000 0.000 0.228 132 S C 1.283 175.823 174.600 -0.100 0.000 0.995 132 S CA 0.663 58.822 58.200 -0.068 0.000 0.934 132 S CB -0.155 63.011 63.200 -0.056 0.000 0.771 132 S HN 0.346 nan 8.310 nan 0.000 0.522 133 G N 1.333 110.058 108.800 -0.126 0.000 2.692 133 G HA2 0.135 4.095 3.960 -0.000 0.000 0.248 133 G HA3 0.135 4.095 3.960 -0.000 0.000 0.248 133 G C -0.029 174.728 174.900 -0.238 0.000 1.340 133 G CA -0.322 44.651 45.100 -0.211 0.000 0.896 133 G HN 1.472 nan 8.290 nan 0.000 0.570 134 A N -1.588 120.987 122.820 -0.408 0.000 2.299 134 A HA 0.895 5.215 4.320 -0.000 0.000 0.332 134 A C 0.179 177.652 177.584 -0.186 0.000 1.131 134 A CA 0.571 52.424 52.037 -0.308 0.000 0.844 134 A CB 1.607 20.386 19.000 -0.367 0.000 1.251 134 A HN 1.540 nan 8.150 nan 0.000 0.486 135 T N 1.010 115.532 114.554 -0.053 0.000 2.934 135 T HA 0.337 4.687 4.350 -0.000 0.000 0.328 135 T C -0.854 173.872 174.700 0.042 0.000 1.068 135 T CA -0.176 61.929 62.100 0.008 0.000 1.018 135 T CB 0.349 69.207 68.868 -0.017 0.000 1.009 135 T HN 0.792 nan 8.240 nan 0.000 0.471 136 c N 5.838 124.488 118.600 0.084 0.000 2.265 136 c HA 0.592 5.162 4.570 -0.000 0.000 0.332 136 c C 0.279 174.338 174.090 -0.052 0.000 1.248 136 c CA -0.763 55.586 56.329 0.034 0.000 1.727 136 c CB -1.018 41.518 42.510 0.043 0.000 2.348 136 c HN 0.845 nan 8.230 nan 0.000 0.519 137 R N 5.256 125.738 120.500 -0.029 0.000 2.346 137 R HA 0.703 5.043 4.340 -0.000 0.000 0.311 137 R C -0.902 175.362 176.300 -0.061 0.000 0.983 137 R CA -0.269 55.807 56.100 -0.040 0.000 0.880 137 R CB 1.247 31.548 30.300 0.002 0.000 1.100 137 R HN 0.700 nan 8.270 nan 0.000 0.453 138 I N 2.944 123.444 120.570 -0.116 0.000 2.418 138 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 138 I C -0.378 175.684 176.117 -0.092 0.000 1.008 138 I CA -0.697 60.505 61.300 -0.164 0.000 1.104 138 I CB 1.782 39.506 38.000 -0.459 0.000 1.264 138 I HN 0.343 nan 8.210 nan 0.000 0.438 139 K N 8.012 128.403 120.400 -0.014 0.000 2.265 139 K HA 0.668 4.987 4.320 -0.000 0.000 0.267 139 K C -0.796 175.606 176.600 -0.330 0.000 0.994 139 K CA -0.578 55.669 56.287 -0.066 0.000 0.860 139 K CB 2.292 34.875 32.500 0.139 0.000 1.099 139 K HN 0.600 nan 8.250 nan 0.000 0.448 140 I N -1.236 119.114 120.570 -0.367 0.000 2.533 140 I HA 0.798 4.968 4.170 -0.000 0.000 0.290 140 I C -0.539 175.365 176.117 -0.355 0.000 1.056 140 I CA -0.582 60.454 61.300 -0.440 0.000 1.057 140 I CB 2.251 40.154 38.000 -0.162 0.000 1.240 140 I HN 0.664 nan 8.210 nan 0.000 0.423 141 G N 2.762 111.350 108.800 -0.353 0.000 2.649 141 G HA2 0.402 4.362 3.960 -0.000 0.000 0.290 141 G HA3 0.402 4.362 3.960 -0.000 0.000 0.290 141 G C -1.370 173.647 174.900 0.196 0.000 1.426 141 G CA -0.672 44.431 45.100 0.004 0.000 0.794 141 G HN 0.784 nan 8.290 nan 0.000 0.483 142 S N -0.655 115.204 115.700 0.264 0.000 2.558 142 S HA 0.032 4.501 4.470 -0.000 0.000 0.288 142 S C 0.886 175.720 174.600 0.390 0.000 1.318 142 S CA 0.036 58.427 58.200 0.318 0.000 1.056 142 S CB 0.246 63.654 63.200 0.348 0.000 0.853 142 S HN 0.579 nan 8.310 nan 0.000 0.505 143 W N 3.350 124.722 121.300 0.119 0.000 2.576 143 W HA -0.023 4.637 4.660 -0.000 0.000 0.275 143 W C 1.551 178.042 176.519 -0.048 0.000 1.241 143 W CA 1.211 58.572 57.345 0.026 0.000 1.328 143 W CB -0.213 29.247 29.460 -0.001 0.000 1.092 143 W HN 0.932 nan 8.180 nan 0.000 0.586 144 T N -3.810 110.792 114.554 0.080 0.000 2.959 144 T HA 0.161 4.511 4.350 -0.000 0.000 0.254 144 T C -0.320 174.326 174.700 -0.091 0.000 1.003 144 T CA 0.011 62.053 62.100 -0.095 0.000 0.950 144 T CB -0.131 68.634 68.868 -0.172 0.000 1.090 144 T HN -0.072 nan 8.240 nan 0.000 0.503 145 H N 2.840 122.034 119.070 0.207 0.000 2.488 145 H HA 0.437 4.993 4.556 -0.001 0.000 0.322 145 H C 0.585 175.937 175.328 0.041 0.000 1.078 145 H CA -0.911 55.162 56.048 0.042 0.000 1.260 145 H CB 0.701 30.484 29.762 0.035 0.000 1.425 145 H HN 0.453 nan 8.280 nan 0.000 0.471 146 H N 0.179 119.238 119.070 -0.018 0.000 2.509 146 H HA 0.083 4.639 4.556 -0.000 0.000 0.360 146 H C 0.898 176.135 175.328 -0.151 0.000 1.398 146 H CA -0.072 55.686 56.048 -0.483 0.000 1.429 146 H CB 0.811 30.140 29.762 -0.722 0.000 1.611 146 H HN 0.688 nan 8.280 nan 0.000 0.606 147 S N 0.403 116.142 115.700 0.066 0.000 2.440 147 S HA -0.211 4.259 4.470 -0.000 0.000 0.240 147 S C 1.694 176.364 174.600 0.117 0.000 1.014 147 S CA 1.268 59.516 58.200 0.080 0.000 0.980 147 S CB -0.452 62.761 63.200 0.022 0.000 0.775 147 S HN 0.645 nan 8.310 nan 0.000 0.499 148 R N 1.008 121.663 120.500 0.258 0.000 2.240 148 R HA 0.152 4.492 4.340 -0.000 0.000 0.203 148 R C 1.995 178.363 176.300 0.113 0.000 1.011 148 R CA 1.203 57.409 56.100 0.178 0.000 1.007 148 R CB -0.070 30.340 30.300 0.184 0.000 0.911 148 R HN 0.664 nan 8.270 nan 0.000 0.468 149 E N -0.192 120.048 120.200 0.066 0.000 2.228 149 E HA 0.205 4.555 4.350 -0.000 0.000 0.197 149 E C 0.288 176.838 176.600 -0.084 0.000 0.909 149 E CA 0.313 56.671 56.400 -0.071 0.000 0.911 149 E CB 0.801 30.410 29.700 -0.152 0.000 0.887 149 E HN 0.068 nan 8.360 nan 0.000 0.481 150 I N 1.523 122.091 120.570 -0.003 0.000 2.545 150 I HA 0.206 4.375 4.170 -0.000 0.000 0.292 150 I C -0.896 175.274 176.117 0.088 0.000 1.040 150 I CA -0.787 60.538 61.300 0.042 0.000 1.068 150 I CB 2.203 40.270 38.000 0.111 0.000 1.251 150 I HN -0.023 nan 8.210 nan 0.000 0.424 151 S N 5.559 121.311 115.700 0.086 0.000 2.557 151 S HA 0.768 5.238 4.470 -0.000 0.000 0.291 151 S C -0.697 173.966 174.600 0.104 0.000 1.116 151 S CA -0.718 57.537 58.200 0.092 0.000 0.992 151 S CB 1.790 65.032 63.200 0.070 0.000 1.028 151 S HN 0.482 nan 8.310 nan 0.000 0.484 152 V N -0.516 119.462 119.914 0.107 0.000 2.547 152 V HA 0.800 4.920 4.120 -0.000 0.000 0.299 152 V C -1.127 175.018 176.094 0.086 0.000 1.040 152 V CA -0.516 61.846 62.300 0.103 0.000 0.913 152 V CB 1.514 33.396 31.823 0.099 0.000 0.992 152 V HN 0.963 nan 8.190 nan 0.000 0.449 153 D N 3.700 124.150 120.400 0.082 0.000 2.857 153 D HA 0.487 5.127 4.640 -0.000 0.000 0.227 153 D C -2.960 173.377 176.300 0.062 0.000 1.192 153 D CA -0.996 53.045 54.000 0.067 0.000 0.857 153 D CB 2.968 43.808 40.800 0.066 0.000 1.645 153 D HN 0.388 nan 8.370 nan 0.000 0.482 154 P HA 0.208 nan 4.420 nan 0.000 0.281 154 P C 0.041 177.370 177.300 0.047 0.000 1.286 154 P CA 0.093 63.219 63.100 0.043 0.000 0.780 154 P CB 0.737 32.458 31.700 0.035 0.000 1.157 155 T N -5.389 109.192 114.554 0.046 0.000 2.572 155 T HA 0.270 4.619 4.350 -0.000 0.000 0.274 155 T C -0.541 174.186 174.700 0.046 0.000 0.949 155 T CA -0.645 61.484 62.100 0.049 0.000 1.126 155 T CB -0.765 68.138 68.868 0.058 0.000 1.478 155 T HN 0.172 nan 8.240 nan 0.000 0.492 156 T N 2.136 116.720 114.554 0.050 0.000 2.341 156 T HA -0.033 4.317 4.350 -0.000 0.000 0.216 156 T C 0.905 175.632 174.700 0.046 0.000 1.109 156 T CA 0.900 63.029 62.100 0.049 0.000 1.555 156 T CB -0.533 68.372 68.868 0.061 0.000 1.075 156 T HN 0.628 nan 8.240 nan 0.000 0.466 157 E N 2.161 122.382 120.200 0.035 0.000 2.442 157 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 157 E C 1.783 178.396 176.600 0.023 0.000 1.030 157 E CA -0.117 56.300 56.400 0.028 0.000 0.869 157 E CB 0.183 29.896 29.700 0.022 0.000 0.857 157 E HN 0.512 nan 8.360 nan 0.000 0.505 158 N N 1.749 120.463 118.700 0.023 0.000 2.030 158 N HA -0.112 4.627 4.740 -0.000 0.000 0.194 158 N C 0.493 176.011 175.510 0.012 0.000 1.074 158 N CA 1.213 54.272 53.050 0.015 0.000 0.860 158 N CB -0.882 37.615 38.487 0.017 0.000 1.055 158 N HN 0.056 nan 8.380 nan 0.000 0.429 159 S N 1.747 117.458 115.700 0.019 0.000 4.263 159 S HA -0.216 4.254 4.470 -0.000 0.000 0.508 159 S C -0.055 174.536 174.600 -0.015 0.000 1.062 159 S CA -0.088 58.116 58.200 0.008 0.000 0.854 159 S CB -0.583 62.647 63.200 0.050 0.000 0.878 159 S HN 0.425 nan 8.310 nan 0.000 0.448 160 D N 1.870 122.240 120.400 -0.050 0.000 2.520 160 D HA 0.028 4.667 4.640 -0.000 0.000 0.243 160 D C 0.726 176.993 176.300 -0.055 0.000 1.160 160 D CA 0.006 53.972 54.000 -0.058 0.000 0.877 160 D CB 0.330 41.081 40.800 -0.081 0.000 1.150 160 D HN 0.468 nan 8.370 nan 0.000 0.494 161 D N 1.825 122.207 120.400 -0.030 0.000 2.357 161 D HA -0.143 4.497 4.640 -0.000 0.000 0.216 161 D C 0.846 177.136 176.300 -0.016 0.000 0.973 161 D CA 1.234 55.228 54.000 -0.009 0.000 0.912 161 D CB -0.022 40.764 40.800 -0.023 0.000 0.900 161 D HN 0.402 nan 8.370 nan 0.000 0.501 162 S N -1.052 114.619 115.700 -0.048 0.000 2.977 162 S HA 0.087 4.557 4.470 -0.000 0.000 0.250 162 S C 0.991 175.578 174.600 -0.022 0.000 1.005 162 S CA -0.615 57.579 58.200 -0.009 0.000 1.081 162 S CB -0.053 63.102 63.200 -0.074 0.000 1.018 162 S HN 0.261 nan 8.310 nan 0.000 0.539 163 E N 0.264 120.365 120.200 -0.166 0.000 2.418 163 E HA -0.072 4.278 4.350 -0.000 0.000 0.197 163 E C 0.355 176.713 176.600 -0.404 0.000 1.026 163 E CA 0.648 56.860 56.400 -0.313 0.000 0.862 163 E CB -0.316 29.108 29.700 -0.459 0.000 0.799 163 E HN 0.692 nan 8.360 nan 0.000 0.518 164 Y N -0.802 119.475 120.300 -0.038 0.000 2.453 164 Y HA 0.268 4.818 4.550 -0.000 0.000 0.247 164 Y C 0.175 176.014 175.900 -0.102 0.000 1.124 164 Y CA -1.288 56.718 58.100 -0.158 0.000 1.243 164 Y CB 0.148 38.320 38.460 -0.480 0.000 1.213 164 Y HN -0.009 nan 8.280 nan 0.000 0.523 165 F N 1.268 121.201 119.950 -0.029 0.000 2.563 165 F HA 0.176 4.703 4.527 -0.000 0.000 0.363 165 F C 1.070 176.859 175.800 -0.018 0.000 1.123 165 F CA -0.239 57.752 58.000 -0.015 0.000 1.307 165 F CB 0.628 39.627 39.000 -0.002 0.000 1.115 165 F HN -0.200 nan 8.300 nan 0.000 0.592 166 S N 3.912 119.238 115.700 -0.623 0.000 2.549 166 S HA 0.070 4.539 4.470 -0.000 0.000 0.279 166 S C 0.903 175.325 174.600 -0.297 0.000 1.321 166 S CA -0.288 57.688 58.200 -0.373 0.000 1.054 166 S CB 0.705 63.704 63.200 -0.336 0.000 0.899 166 S HN 0.785 nan 8.310 nan 0.000 0.497 167 Q N 3.423 123.033 119.800 -0.317 0.000 2.331 167 Q HA -0.038 4.301 4.340 -0.000 0.000 0.203 167 Q C 0.359 176.096 176.000 -0.438 0.000 0.944 167 Q CA 1.119 56.694 55.803 -0.380 0.000 0.892 167 Q CB -0.315 28.089 28.738 -0.555 0.000 0.983 167 Q HN 0.897 nan 8.270 nan 0.000 0.482 168 Y N 1.493 121.786 120.300 -0.011 0.000 2.490 168 Y HA 0.228 4.778 4.550 -0.000 0.000 0.281 168 Y C 1.011 176.914 175.900 0.005 0.000 1.174 168 Y CA -0.236 57.862 58.100 -0.002 0.000 1.295 168 Y CB 0.192 38.646 38.460 -0.011 0.000 1.062 168 Y HN 0.015 nan 8.280 nan 0.000 0.522 169 S N 0.756 116.494 115.700 0.064 0.000 2.560 169 S HA 0.020 4.489 4.470 -0.000 0.000 0.284 169 S C 1.562 176.261 174.600 0.166 0.000 1.327 169 S CA -0.461 57.810 58.200 0.118 0.000 1.055 169 S CB 0.754 63.998 63.200 0.072 0.000 0.868 169 S HN 0.518 nan 8.310 nan 0.000 0.506 170 R N 1.799 122.396 120.500 0.163 0.000 2.237 170 R HA 0.090 4.430 4.340 -0.000 0.000 0.219 170 R C -0.438 175.644 176.300 -0.363 0.000 1.080 170 R CA 0.985 57.001 56.100 -0.139 0.000 0.995 170 R CB 0.016 30.151 30.300 -0.275 0.000 0.875 170 R HN 0.605 nan 8.270 nan 0.000 0.462 171 F N -0.726 119.358 119.950 0.222 0.000 2.661 171 F HA 0.365 4.892 4.527 -0.001 0.000 0.347 171 F C -0.161 175.818 175.800 0.298 0.000 1.086 171 F CA -1.216 56.944 58.000 0.266 0.000 1.016 171 F CB 1.060 40.287 39.000 0.379 0.000 1.368 171 F HN -0.082 nan 8.300 nan 0.000 0.505 172 E N -0.087 120.339 120.200 0.377 0.000 2.408 172 E HA 0.624 4.974 4.350 -0.000 0.000 0.275 172 E C -1.768 174.793 176.600 -0.066 0.000 0.935 172 E CA -0.799 55.669 56.400 0.114 0.000 0.775 172 E CB 2.528 32.273 29.700 0.074 0.000 1.277 172 E HN 0.504 nan 8.360 nan 0.000 0.455 173 I N 2.908 123.282 120.570 -0.328 0.000 2.336 173 I HA 0.158 4.327 4.170 -0.000 0.000 0.292 173 I C 0.898 176.918 176.117 -0.161 0.000 0.991 173 I CA -0.589 60.527 61.300 -0.306 0.000 1.227 173 I CB 1.118 38.800 38.000 -0.531 0.000 1.366 173 I HN 0.568 nan 8.210 nan 0.000 0.466 174 L N 3.667 124.829 121.223 -0.102 0.000 2.121 174 L HA 0.225 4.565 4.340 -0.000 0.000 0.200 174 L C 0.257 177.079 176.870 -0.079 0.000 1.077 174 L CA 0.890 55.684 54.840 -0.078 0.000 0.766 174 L CB -0.071 41.950 42.059 -0.065 0.000 0.931 174 L HN 0.617 nan 8.230 nan 0.000 0.452 175 D N -2.062 118.289 120.400 -0.082 0.000 2.623 175 D HA 0.475 5.115 4.640 -0.000 0.000 0.241 175 D C -1.544 174.711 176.300 -0.075 0.000 1.241 175 D CA -0.241 53.719 54.000 -0.068 0.000 0.788 175 D CB 2.563 43.335 40.800 -0.047 0.000 1.413 175 D HN -0.262 nan 8.370 nan 0.000 0.429 176 V N 1.552 121.438 119.914 -0.046 0.000 2.623 176 V HA 0.741 4.860 4.120 -0.000 0.000 0.304 176 V C -0.441 175.657 176.094 0.006 0.000 1.054 176 V CA -0.568 61.720 62.300 -0.021 0.000 0.882 176 V CB 1.718 33.564 31.823 0.038 0.000 1.002 176 V HN 0.786 nan 8.190 nan 0.000 0.424 177 T N 1.738 116.296 114.554 0.006 0.000 2.909 177 T HA 0.746 5.095 4.350 -0.000 0.000 0.299 177 T C -1.128 173.582 174.700 0.016 0.000 1.073 177 T CA -0.909 61.198 62.100 0.011 0.000 0.999 177 T CB 2.203 71.072 68.868 0.002 0.000 1.098 177 T HN 0.583 nan 8.240 nan 0.000 0.477 178 Q N 1.478 121.289 119.800 0.019 0.000 2.321 178 Q HA 0.534 4.874 4.340 -0.000 0.000 0.270 178 Q C -1.332 174.679 176.000 0.019 0.000 1.032 178 Q CA -0.955 54.858 55.803 0.016 0.000 0.784 178 Q CB 2.804 31.552 28.738 0.018 0.000 1.264 178 Q HN 0.607 nan 8.270 nan 0.000 0.448 179 K N 2.119 122.531 120.400 0.019 0.000 2.545 179 K HA 0.264 4.584 4.320 -0.000 0.000 0.252 179 K C -0.866 175.754 176.600 0.033 0.000 0.948 179 K CA -0.928 55.373 56.287 0.025 0.000 0.827 179 K CB 1.605 34.118 32.500 0.022 0.000 1.128 179 K HN 0.433 nan 8.250 nan 0.000 0.429 180 K N 1.895 122.318 120.400 0.038 0.000 2.319 180 K HA 0.206 4.525 4.320 -0.000 0.000 0.265 180 K C -0.283 176.351 176.600 0.058 0.000 1.000 180 K CA 0.113 56.431 56.287 0.050 0.000 0.943 180 K CB 0.458 32.990 32.500 0.053 0.000 0.950 180 K HN 0.371 nan 8.250 nan 0.000 0.485 181 N N -0.176 118.571 118.700 0.079 0.000 3.038 181 N HA 0.419 5.159 4.740 -0.000 0.000 0.307 181 N C -1.401 174.169 175.510 0.099 0.000 1.441 181 N CA -0.944 52.156 53.050 0.083 0.000 0.772 181 N CB 1.938 40.484 38.487 0.100 0.000 1.651 181 N HN 0.611 nan 8.380 nan 0.000 0.593 182 S N 0.412 116.163 115.700 0.084 0.000 2.614 182 S HA 0.440 4.910 4.470 -0.000 0.000 0.259 182 S C -1.611 173.013 174.600 0.040 0.000 1.118 182 S CA -0.527 57.724 58.200 0.085 0.000 1.065 182 S CB -0.052 63.178 63.200 0.051 0.000 1.121 182 S HN 0.243 nan 8.310 nan 0.000 0.458 183 V N 3.679 123.628 119.914 0.057 0.000 2.667 183 V HA 0.665 4.785 4.120 -0.000 0.000 0.308 183 V C 0.209 176.185 176.094 -0.198 0.000 1.048 183 V CA -0.631 61.572 62.300 -0.161 0.000 0.928 183 V CB 2.136 33.727 31.823 -0.386 0.000 1.004 183 V HN 0.778 nan 8.190 nan 0.000 0.444 184 T N 3.537 117.905 114.554 -0.310 0.000 2.779 184 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 184 T C -1.119 173.387 174.700 -0.324 0.000 0.987 184 T CA -0.140 61.876 62.100 -0.141 0.000 0.966 184 T CB 0.553 69.381 68.868 -0.067 0.000 0.933 184 T HN 0.427 nan 8.240 nan 0.000 0.442 185 Y N 1.016 121.345 120.300 0.048 0.000 2.387 185 Y HA 0.296 4.845 4.550 -0.000 0.000 0.336 185 Y C 1.917 177.810 175.900 -0.012 0.000 1.067 185 Y CA -1.191 56.902 58.100 -0.011 0.000 1.114 185 Y CB 1.219 39.632 38.460 -0.078 0.000 1.208 185 Y HN 0.729 nan 8.280 nan 0.000 0.458 186 S N -0.419 115.340 115.700 0.099 0.000 2.387 186 S HA -0.292 4.178 4.470 -0.000 0.000 0.230 186 S C 1.958 176.592 174.600 0.056 0.000 1.035 186 S CA 1.513 59.745 58.200 0.054 0.000 1.014 186 S CB -1.299 61.920 63.200 0.032 0.000 0.836 186 S HN 0.941 nan 8.310 nan 0.000 0.466 187 C N 1.133 120.470 119.300 0.062 0.000 2.413 187 C HA 0.191 4.650 4.460 -0.000 0.000 0.277 187 C C 1.240 176.242 174.990 0.019 0.000 1.265 187 C CA -0.865 58.158 59.018 0.009 0.000 1.752 187 C CB -1.965 25.738 27.740 -0.063 0.000 1.998 187 C HN 0.649 nan 8.230 nan 0.000 0.489 188 C N 0.672 120.021 119.300 0.081 0.000 2.364 188 C HA 0.467 4.927 4.460 -0.000 0.000 0.324 188 C C -0.951 174.144 174.990 0.176 0.000 1.234 188 C CA -0.793 58.302 59.018 0.129 0.000 1.417 188 C CB 0.947 28.760 27.740 0.123 0.000 2.101 188 C HN 0.248 nan 8.230 nan 0.000 0.466 189 P HA -0.179 nan 4.420 nan 0.000 0.216 189 P C 0.628 177.940 177.300 0.020 0.000 1.167 189 P CA 1.629 64.762 63.100 0.055 0.000 0.914 189 P CB 0.211 31.931 31.700 0.035 0.000 0.793 190 E N -0.903 119.294 120.200 -0.005 0.000 2.602 190 E HA 0.445 4.794 4.350 -0.000 0.000 0.255 190 E C -0.049 176.478 176.600 -0.120 0.000 1.268 190 E CA -0.598 55.695 56.400 -0.177 0.000 1.007 190 E CB 0.420 29.825 29.700 -0.492 0.000 1.208 190 E HN -0.034 nan 8.360 nan 0.000 0.584 191 A N 0.603 123.294 122.820 -0.215 0.000 2.306 191 A HA 0.484 4.804 4.320 -0.000 0.000 0.314 191 A C -1.369 176.095 177.584 -0.200 0.000 1.164 191 A CA -0.415 51.571 52.037 -0.086 0.000 0.822 191 A CB 0.201 19.170 19.000 -0.052 0.000 1.130 191 A HN 0.489 nan 8.150 nan 0.000 0.496 192 Y N 1.351 121.788 120.300 0.229 0.000 2.388 192 Y HA 0.289 4.839 4.550 -0.000 0.000 0.328 192 Y C 0.489 176.547 175.900 0.264 0.000 0.963 192 Y CA -0.355 57.904 58.100 0.265 0.000 1.240 192 Y CB 1.157 39.785 38.460 0.280 0.000 1.118 192 Y HN 0.738 nan 8.280 nan 0.000 0.484 193 E N 2.525 122.897 120.200 0.288 0.000 2.404 193 E HA 0.258 4.608 4.350 -0.000 0.000 0.261 193 E C -0.896 175.866 176.600 0.271 0.000 1.074 193 E CA 0.081 56.618 56.400 0.229 0.000 0.917 193 E CB 0.667 30.458 29.700 0.152 0.000 0.965 193 E HN 0.694 nan 8.360 nan 0.000 0.433 194 D N -1.647 118.877 120.400 0.207 0.000 2.663 194 D HA 0.244 4.884 4.640 -0.000 0.000 0.233 194 D C -1.554 174.795 176.300 0.081 0.000 1.240 194 D CA -0.709 53.377 54.000 0.143 0.000 0.774 194 D CB 0.742 41.673 40.800 0.219 0.000 1.443 194 D HN 0.134 nan 8.370 nan 0.000 0.441 195 V N 0.802 120.727 119.914 0.018 0.000 2.394 195 V HA 0.407 4.527 4.120 -0.000 0.000 0.282 195 V C -0.058 176.029 176.094 -0.012 0.000 1.031 195 V CA -0.552 61.755 62.300 0.012 0.000 0.881 195 V CB 1.255 33.080 31.823 0.002 0.000 0.982 195 V HN 0.643 nan 8.190 nan 0.000 0.451 196 E N 4.051 124.258 120.200 0.011 0.000 2.134 196 E HA 0.527 4.876 4.350 -0.000 0.000 0.278 196 E C -1.480 175.114 176.600 -0.010 0.000 0.959 196 E CA -0.455 55.948 56.400 0.005 0.000 0.783 196 E CB 1.734 31.455 29.700 0.035 0.000 1.095 196 E HN 0.490 nan 8.360 nan 0.000 0.399 197 V N 3.702 123.595 119.914 -0.035 0.000 2.384 197 V HA 0.255 4.375 4.120 -0.000 0.000 0.287 197 V C -0.271 175.807 176.094 -0.027 0.000 1.020 197 V CA -0.682 61.606 62.300 -0.020 0.000 0.850 197 V CB 1.692 33.499 31.823 -0.026 0.000 0.987 197 V HN 0.622 nan 8.190 nan 0.000 0.436 198 S N 5.352 121.040 115.700 -0.020 0.000 2.422 198 S HA 0.524 4.994 4.470 -0.000 0.000 0.308 198 S C -0.463 174.087 174.600 -0.084 0.000 1.097 198 S CA -0.340 57.834 58.200 -0.043 0.000 1.099 198 S CB 1.010 64.196 63.200 -0.024 0.000 0.976 198 S HN 0.579 nan 8.310 nan 0.000 0.471 199 L N 4.942 126.071 121.223 -0.157 0.000 2.272 199 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 199 L C -0.372 176.467 176.870 -0.052 0.000 1.045 199 L CA -0.298 54.366 54.840 -0.292 0.000 0.842 199 L CB 0.244 41.888 42.059 -0.692 0.000 1.224 199 L HN 0.506 nan 8.230 nan 0.000 0.430 200 N N 5.078 123.752 118.700 -0.043 0.000 2.439 200 N HA 0.519 5.258 4.740 -0.000 0.000 0.249 200 N C -1.067 174.477 175.510 0.057 0.000 1.003 200 N CA -0.313 52.744 53.050 0.011 0.000 0.942 200 N CB 0.350 38.811 38.487 -0.043 0.000 1.115 200 N HN 0.413 nan 8.380 nan 0.000 0.505 201 F N 1.069 120.912 119.950 -0.179 0.000 2.726 201 F HA 0.755 5.282 4.527 -0.000 0.000 0.324 201 F C -0.819 174.949 175.800 -0.052 0.000 1.140 201 F CA -1.334 56.572 58.000 -0.155 0.000 0.964 201 F CB 1.057 39.929 39.000 -0.214 0.000 1.399 201 F HN 0.457 nan 8.300 nan 0.000 0.491 202 R N 0.661 121.059 120.500 -0.170 0.000 2.712 202 R HA 0.420 4.759 4.340 -0.000 0.000 0.272 202 R C -1.740 174.652 176.300 0.153 0.000 1.032 202 R CA -1.170 54.819 56.100 -0.185 0.000 0.874 202 R CB 1.766 31.985 30.300 -0.134 0.000 1.256 202 R HN 0.872 nan 8.270 nan 0.000 0.468 203 K N 1.942 122.421 120.400 0.131 0.000 2.355 203 K HA 0.123 4.442 4.320 -0.000 0.000 0.270 203 K C -0.595 175.981 176.600 -0.040 0.000 1.003 203 K CA -0.166 56.121 56.287 -0.000 0.000 0.957 203 K CB 0.740 33.180 32.500 -0.100 0.000 0.939 203 K HN 0.507 nan 8.250 nan 0.000 0.482 204 K N 0.985 121.333 120.400 -0.087 0.000 2.319 204 K HA 0.112 4.432 4.320 -0.000 0.000 0.265 204 K C 0.374 176.943 176.600 -0.052 0.000 1.000 204 K CA -0.135 56.127 56.287 -0.042 0.000 0.943 204 K CB 0.893 33.372 32.500 -0.035 0.000 0.950 204 K HN 0.772 nan 8.250 nan 0.000 0.485 205 G N 0.000 108.780 108.800 -0.033 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 45.081 45.100 -0.031 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925