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 2f20_1_B DATA FIRST_RESID 2 DATA SEQUENCE CFHNSXSAKA IKVAARYGRQ SDVVEIYQSI LDEQYHVNAF TFPRYPIITS DATA SEQUENCE SDEVQVFNWG LIPFWVRSEE DATEIRKXTL NARADTIFEK PSFREPIXKK DATA SEQUENCE RCIVPSTGYF EWRHEGANKI PYYIYVKDEP IFSXAGIYDR WLDKDTGEEH DATA SEQUENCE ETFSIITTDT NSLTDYIDNT KHRXPAILTQ EEEEKWLNPS LSKAEIASLL DATA SEQUENCE KPFDTEKXDA YVIRNDFLKK SPNDPTIVQR AL 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.775 174.990 -0.359 0.000 1.270 2 C CA 0.000 58.896 59.018 -0.203 0.000 1.963 2 C CB 0.000 27.504 27.740 -0.393 0.000 2.134 3 F N -0.232 119.804 119.950 0.145 0.000 2.746 3 F HA 0.337 4.864 4.527 -0.000 0.000 0.320 3 F C 1.001 176.513 175.800 -0.480 0.000 1.097 3 F CA 0.150 57.931 58.000 -0.364 0.000 1.195 3 F CB 0.115 38.772 39.000 -0.573 0.000 1.056 3 F HN 0.355 nan 8.300 nan 0.000 0.562 4 H N 0.207 119.606 119.070 0.548 0.000 3.036 4 H HA 0.282 4.838 4.556 -0.000 0.000 0.295 4 H C -0.827 174.955 175.328 0.758 0.000 1.124 4 H CA -0.462 56.029 56.048 0.738 0.000 1.507 4 H CB 1.117 31.387 29.762 0.846 0.000 1.591 4 H HN -0.042 nan 8.280 nan 0.000 0.510 5 N N 0.678 119.813 118.700 0.724 0.000 2.476 5 N HA 0.317 5.057 4.740 -0.000 0.000 0.276 5 N C -0.297 175.507 175.510 0.489 0.000 1.204 5 N CA -0.230 53.078 53.050 0.429 0.000 0.974 5 N CB 1.930 40.454 38.487 0.061 0.000 1.204 5 N HN 0.443 nan 8.380 nan 0.000 0.543 9 A N 2.038 124.744 122.820 -0.189 0.000 2.269 9 A HA 0.776 5.096 4.320 -0.000 0.000 0.319 9 A C -0.040 177.473 177.584 -0.118 0.000 1.110 9 A CA -0.596 51.367 52.037 -0.123 0.000 0.847 9 A CB 0.735 19.677 19.000 -0.096 0.000 1.161 9 A HN 0.376 nan 8.150 nan 0.000 0.497 10 K N 0.077 120.428 120.400 -0.080 0.000 2.126 10 K HA 0.413 4.733 4.320 -0.000 0.000 0.257 10 K C 1.266 177.817 176.600 -0.082 0.000 1.007 10 K CA 0.254 56.499 56.287 -0.069 0.000 0.928 10 K CB 1.059 33.534 32.500 -0.041 0.000 1.013 10 K HN 0.706 nan 8.250 nan 0.000 0.473 11 A N 2.506 125.276 122.820 -0.083 0.000 1.877 11 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 11 A C 1.955 179.496 177.584 -0.072 0.000 1.186 11 A CA 1.550 53.530 52.037 -0.096 0.000 0.620 11 A CB -0.715 18.235 19.000 -0.083 0.000 0.822 11 A HN 0.744 nan 8.150 nan 0.000 0.443 12 I N -0.618 119.920 120.570 -0.052 0.000 2.264 12 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 12 I C 2.493 178.589 176.117 -0.035 0.000 1.111 12 I CA 1.935 63.211 61.300 -0.040 0.000 1.382 12 I CB -0.250 37.731 38.000 -0.032 0.000 1.060 12 I HN 0.351 nan 8.210 nan 0.000 0.418 13 K N 0.790 121.167 120.400 -0.039 0.000 2.217 13 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 13 K C 2.036 178.618 176.600 -0.031 0.000 1.051 13 K CA 0.684 56.949 56.287 -0.036 0.000 0.952 13 K CB 0.232 32.707 32.500 -0.040 0.000 0.736 13 K HN 0.100 nan 8.250 nan 0.000 0.453 14 V N 1.165 121.061 119.914 -0.031 0.000 2.358 14 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 14 V C 2.359 178.509 176.094 0.093 0.000 1.047 14 V CA 1.920 64.232 62.300 0.020 0.000 1.035 14 V CB -0.524 31.265 31.823 -0.056 0.000 0.658 14 V HN 0.447 nan 8.190 nan 0.000 0.452 15 A N 0.168 122.999 122.820 0.019 0.000 1.883 15 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 15 A C 2.429 180.037 177.584 0.040 0.000 1.186 15 A CA 2.285 54.337 52.037 0.024 0.000 0.624 15 A CB -0.876 18.112 19.000 -0.020 0.000 0.822 15 A HN 0.576 nan 8.150 nan 0.000 0.444 16 A N -0.244 122.578 122.820 0.004 0.000 1.933 16 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 16 A C 2.147 179.707 177.584 -0.040 0.000 1.175 16 A CA 2.142 54.170 52.037 -0.014 0.000 0.628 16 A CB -0.451 18.534 19.000 -0.025 0.000 0.814 16 A HN 0.499 nan 8.150 nan 0.000 0.444 17 R N -1.037 119.423 120.500 -0.067 0.000 2.127 17 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 17 R C 0.716 176.792 176.300 -0.372 0.000 1.134 17 R CA 1.830 57.796 56.100 -0.223 0.000 0.975 17 R CB -0.741 29.392 30.300 -0.278 0.000 0.865 17 R HN 0.584 nan 8.270 nan 0.000 0.447 18 Y N -0.972 119.299 120.300 -0.049 0.000 2.555 18 Y HA 0.345 4.895 4.550 -0.000 0.000 0.259 18 Y C 1.135 177.016 175.900 -0.032 0.000 1.179 18 Y CA 0.010 58.085 58.100 -0.041 0.000 1.230 18 Y CB 0.701 39.126 38.460 -0.058 0.000 1.146 18 Y HN 0.280 nan 8.280 nan 0.000 0.526 19 G N 1.294 110.129 108.800 0.057 0.000 2.305 19 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.287 19 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.287 19 G C 0.167 175.089 174.900 0.037 0.000 1.036 19 G CA 0.129 45.249 45.100 0.033 0.000 0.887 19 G HN 0.261 nan 8.290 nan 0.000 0.505 20 R N -0.761 119.764 120.500 0.041 0.000 2.856 20 R HA 0.668 5.008 4.340 -0.000 0.000 0.258 20 R C 0.254 176.550 176.300 -0.007 0.000 1.066 20 R CA -0.695 55.412 56.100 0.011 0.000 1.045 20 R CB 0.522 30.820 30.300 -0.005 0.000 1.178 20 R HN 0.226 nan 8.270 nan 0.000 0.499 21 Q N -0.123 119.664 119.800 -0.021 0.000 2.260 21 Q HA 0.215 4.555 4.340 -0.000 0.000 0.242 21 Q C 0.077 176.053 176.000 -0.039 0.000 0.932 21 Q CA -0.025 55.763 55.803 -0.026 0.000 0.891 21 Q CB 1.595 30.318 28.738 -0.025 0.000 1.222 21 Q HN 0.788 nan 8.270 nan 0.000 0.453 22 S N -0.447 115.230 115.700 -0.038 0.000 2.572 22 S HA 0.047 4.516 4.470 -0.000 0.000 0.228 22 S C 0.416 174.987 174.600 -0.048 0.000 0.963 22 S CA -0.313 57.859 58.200 -0.047 0.000 0.939 22 S CB 0.217 63.392 63.200 -0.042 0.000 0.804 22 S HN 0.404 nan 8.310 nan 0.000 0.480 23 D N 2.401 122.775 120.400 -0.044 0.000 2.106 23 D HA -0.120 4.520 4.640 -0.000 0.000 0.191 23 D C 1.957 178.224 176.300 -0.056 0.000 0.997 23 D CA 1.476 55.449 54.000 -0.046 0.000 0.834 23 D CB -0.198 40.580 40.800 -0.037 0.000 0.956 23 D HN 0.366 nan 8.370 nan 0.000 0.448 24 V N 1.573 121.458 119.914 -0.048 0.000 2.307 24 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 24 V C 2.791 178.868 176.094 -0.030 0.000 1.045 24 V CA 1.652 63.931 62.300 -0.036 0.000 1.024 24 V CB -0.684 31.129 31.823 -0.016 0.000 0.651 24 V HN 0.161 nan 8.190 nan 0.000 0.449 25 V N -1.619 118.278 119.914 -0.027 0.000 2.809 25 V HA -0.120 4.000 4.120 -0.000 0.000 0.256 25 V C 2.009 178.086 176.094 -0.030 0.000 1.080 25 V CA 1.641 63.943 62.300 0.003 0.000 1.102 25 V CB -0.902 30.893 31.823 -0.047 0.000 0.705 25 V HN 0.582 nan 8.190 nan 0.000 0.475 26 E N 0.510 120.671 120.200 -0.066 0.000 2.333 26 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 26 E C 1.978 178.506 176.600 -0.120 0.000 1.007 26 E CA 1.452 57.808 56.400 -0.074 0.000 0.845 26 E CB -0.222 29.439 29.700 -0.066 0.000 0.766 26 E HN 0.729 nan 8.360 nan 0.000 0.507 27 I N -0.545 119.890 120.570 -0.225 0.000 2.406 27 I HA -0.188 3.982 4.170 -0.000 0.000 0.249 27 I C 0.872 176.733 176.117 -0.427 0.000 1.122 27 I CA 0.819 61.877 61.300 -0.403 0.000 1.431 27 I CB 0.069 37.663 38.000 -0.676 0.000 1.087 27 I HN 0.078 nan 8.210 nan 0.000 0.424 28 Y N 1.270 121.564 120.300 -0.010 0.000 2.683 28 Y HA 0.189 4.739 4.550 -0.000 0.000 0.297 28 Y C 1.950 177.843 175.900 -0.011 0.000 1.147 28 Y CA -0.624 57.476 58.100 -0.001 0.000 1.274 28 Y CB -0.609 37.854 38.460 0.005 0.000 1.143 28 Y HN 0.079 nan 8.280 nan 0.000 0.527 29 Q N 0.235 120.071 119.800 0.059 0.000 2.047 29 Q HA -0.230 4.110 4.340 -0.000 0.000 0.211 29 Q C 2.126 178.153 176.000 0.044 0.000 1.005 29 Q CA 2.191 58.013 55.803 0.030 0.000 0.866 29 Q CB -0.563 28.176 28.738 0.001 0.000 0.938 29 Q HN 0.446 nan 8.270 nan 0.000 0.414 30 S N 1.009 116.742 115.700 0.054 0.000 2.387 30 S HA -0.159 4.311 4.470 -0.000 0.000 0.230 30 S C 1.981 176.623 174.600 0.070 0.000 1.035 30 S CA 1.610 59.845 58.200 0.058 0.000 1.014 30 S CB -0.344 62.893 63.200 0.061 0.000 0.836 30 S HN 0.577 nan 8.310 nan 0.000 0.466 31 I N -2.497 118.127 120.570 0.090 0.000 3.956 31 I HA 0.268 4.438 4.170 -0.000 0.000 0.333 31 I C 0.973 177.130 176.117 0.067 0.000 1.302 31 I CA 0.184 61.538 61.300 0.088 0.000 1.122 31 I CB 0.095 38.158 38.000 0.105 0.000 1.013 31 I HN 0.066 nan 8.210 nan 0.000 0.405 32 L N 0.437 121.683 121.223 0.038 0.000 2.537 32 L HA 0.334 4.674 4.340 -0.000 0.000 0.224 32 L C 0.056 176.884 176.870 -0.070 0.000 1.065 32 L CA 0.801 55.622 54.840 -0.032 0.000 0.860 32 L CB -0.287 41.739 42.059 -0.055 0.000 1.086 32 L HN 0.104 nan 8.230 nan 0.000 0.482 33 D N 0.977 121.355 120.400 -0.035 0.000 2.345 33 D HA 0.201 4.841 4.640 -0.000 0.000 0.247 33 D C 0.126 176.398 176.300 -0.046 0.000 1.108 33 D CA -0.027 53.943 54.000 -0.050 0.000 0.894 33 D CB 0.287 41.074 40.800 -0.023 0.000 1.203 33 D HN 0.101 nan 8.370 nan 0.000 0.430 34 E N 0.818 120.952 120.200 -0.109 0.000 2.183 34 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 34 E C -0.693 175.809 176.600 -0.163 0.000 1.364 34 E CA 0.260 56.541 56.400 -0.199 0.000 0.700 34 E CB -0.850 28.823 29.700 -0.045 0.000 1.106 34 E HN 0.358 nan 8.360 nan 0.000 0.347 35 Q N 0.454 120.181 119.800 -0.121 0.000 2.465 35 Q HA 0.134 4.474 4.340 -0.000 0.000 0.237 35 Q C 0.149 176.200 176.000 0.084 0.000 1.051 35 Q CA -0.132 55.710 55.803 0.065 0.000 0.874 35 Q CB 0.357 29.172 28.738 0.129 0.000 1.207 35 Q HN 0.394 nan 8.270 nan 0.000 0.508 36 Y N -0.000 120.442 120.300 0.236 0.000 2.403 36 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 36 Y C 1.155 177.377 175.900 0.537 0.000 1.143 36 Y CA 1.059 59.341 58.100 0.303 0.000 1.257 36 Y CB 0.253 38.848 38.460 0.224 0.000 0.984 36 Y HN 0.525 nan 8.280 nan 0.000 0.550 37 H N -0.602 118.775 119.070 0.512 0.000 2.924 37 H HA 0.510 5.066 4.556 -0.000 0.000 0.333 37 H C -1.869 173.733 175.328 0.458 0.000 0.979 37 H CA -0.694 55.690 56.048 0.561 0.000 1.326 37 H CB 1.317 31.334 29.762 0.426 0.000 1.600 37 H HN -0.258 nan 8.280 nan 0.000 0.520 38 V N 5.870 126.047 119.914 0.439 0.000 2.350 38 V HA 0.087 4.207 4.120 -0.000 0.000 0.285 38 V C 0.201 176.432 176.094 0.228 0.000 1.014 38 V CA -0.921 61.545 62.300 0.276 0.000 0.831 38 V CB 1.072 33.156 31.823 0.435 0.000 1.000 38 V HN 0.699 nan 8.190 nan 0.000 0.433 39 N N 3.666 122.316 118.700 -0.083 0.000 2.406 39 N HA 0.283 5.023 4.740 -0.000 0.000 0.251 39 N C 1.038 176.349 175.510 -0.332 0.000 1.069 39 N CA 0.342 53.334 53.050 -0.096 0.000 0.947 39 N CB 2.025 40.487 38.487 -0.042 0.000 1.111 39 N HN 0.718 nan 8.380 nan 0.000 0.497 40 A N 4.167 126.480 122.820 -0.844 0.000 1.978 40 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 40 A C 1.322 178.144 177.584 -1.270 0.000 1.170 40 A CA 1.119 52.212 52.037 -1.573 0.000 0.636 40 A CB -0.630 16.931 19.000 -2.398 0.000 0.810 40 A HN 0.681 nan 8.150 nan 0.000 0.448 41 F N 0.754 120.250 119.950 -0.756 0.000 2.641 41 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 41 F C 2.414 177.654 175.800 -0.933 0.000 1.146 41 F CA 1.395 58.882 58.000 -0.855 0.000 1.464 41 F CB -0.736 37.959 39.000 -0.509 0.000 1.101 41 F HN 0.349 nan 8.300 nan 0.000 0.585 42 T N -4.539 109.709 114.554 -0.509 0.000 3.086 42 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 42 T C 0.457 175.077 174.700 -0.134 0.000 1.074 42 T CA -0.232 61.716 62.100 -0.253 0.000 0.988 42 T CB -1.046 67.783 68.868 -0.064 0.000 0.988 42 T HN 0.064 nan 8.240 nan 0.000 0.530 43 F N 1.225 121.130 119.950 -0.076 0.000 2.943 43 F HA -0.112 4.415 4.527 0.000 0.000 0.258 43 F C -1.906 173.941 175.800 0.079 0.000 0.995 43 F CA -0.527 57.448 58.000 -0.042 0.000 0.896 43 F CB -2.221 36.752 39.000 -0.046 0.000 0.821 43 F HN 0.277 nan 8.300 nan 0.000 0.828 44 P HA 0.131 nan 4.420 nan 0.000 0.274 44 P C 0.243 177.753 177.300 0.349 0.000 1.237 44 P CA -0.248 63.014 63.100 0.271 0.000 0.793 44 P CB 0.790 32.651 31.700 0.269 0.000 0.977 45 R N 0.755 121.408 120.500 0.255 0.000 2.539 45 R HA 0.360 4.700 4.340 -0.000 0.000 0.275 45 R C -0.572 175.922 176.300 0.322 0.000 1.077 45 R CA 0.156 56.386 56.100 0.216 0.000 1.097 45 R CB 0.195 30.483 30.300 -0.020 0.000 1.018 45 R HN 0.571 nan 8.270 nan 0.000 0.483 46 Y N 2.328 122.696 120.300 0.113 0.000 2.519 46 Y HA 0.266 4.816 4.550 -0.000 0.000 0.336 46 Y C -2.456 173.312 175.900 -0.220 0.000 1.089 46 Y CA -2.352 55.739 58.100 -0.016 0.000 1.025 46 Y CB 2.336 40.830 38.460 0.056 0.000 1.318 46 Y HN 0.460 nan 8.280 nan 0.000 0.452 47 P HA 0.291 nan 4.420 nan 0.000 0.276 47 P C -1.009 175.964 177.300 -0.544 0.000 1.230 47 P CA 0.243 63.045 63.100 -0.495 0.000 0.776 47 P CB 1.336 32.754 31.700 -0.469 0.000 0.888 48 I N 3.942 124.144 120.570 -0.614 0.000 2.647 48 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 48 I C 0.168 175.936 176.117 -0.582 0.000 1.078 48 I CA -1.065 59.841 61.300 -0.657 0.000 1.048 48 I CB 2.005 39.493 38.000 -0.854 0.000 1.239 48 I HN 0.203 nan 8.210 nan 0.000 0.421 49 I N 4.710 124.979 120.570 -0.503 0.000 2.336 49 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 49 I C 0.774 176.738 176.117 -0.255 0.000 0.991 49 I CA 0.133 61.179 61.300 -0.424 0.000 1.227 49 I CB 1.622 39.254 38.000 -0.614 0.000 1.366 49 I HN 0.730 nan 8.210 nan 0.000 0.466 50 T N 0.427 114.863 114.554 -0.196 0.000 2.718 50 T HA 0.334 4.684 4.350 -0.000 0.000 0.267 50 T C 1.077 175.759 174.700 -0.030 0.000 0.957 50 T CA 0.095 62.145 62.100 -0.082 0.000 1.025 50 T CB 0.920 69.708 68.868 -0.133 0.000 1.355 50 T HN 0.430 nan 8.240 nan 0.000 0.572 51 S N -0.204 115.509 115.700 0.022 0.000 2.507 51 S HA 0.074 4.544 4.470 -0.000 0.000 0.235 51 S C 1.145 175.751 174.600 0.010 0.000 0.988 51 S CA 0.272 58.487 58.200 0.025 0.000 0.944 51 S CB -0.727 62.498 63.200 0.041 0.000 0.762 51 S HN 0.853 nan 8.310 nan 0.000 0.526 52 S N 2.328 118.023 115.700 -0.008 0.000 2.572 52 S HA 0.098 4.568 4.470 -0.000 0.000 0.279 52 S C 0.998 175.582 174.600 -0.027 0.000 1.341 52 S CA -0.102 58.089 58.200 -0.015 0.000 1.043 52 S CB 0.507 63.690 63.200 -0.028 0.000 0.887 52 S HN 0.529 nan 8.310 nan 0.000 0.516 53 D N 2.323 122.714 120.400 -0.016 0.000 2.371 53 D HA -0.014 4.626 4.640 -0.000 0.000 0.221 53 D C -0.006 176.276 176.300 -0.030 0.000 0.986 53 D CA 0.690 54.681 54.000 -0.015 0.000 0.899 53 D CB -0.083 40.713 40.800 -0.007 0.000 0.902 53 D HN 0.502 nan 8.370 nan 0.000 0.530 54 E N 0.575 120.748 120.200 -0.046 0.000 2.179 54 E HA 0.310 4.660 4.350 -0.000 0.000 0.275 54 E C -0.342 176.191 176.600 -0.111 0.000 0.945 54 E CA -0.934 55.429 56.400 -0.063 0.000 0.792 54 E CB 2.992 32.662 29.700 -0.050 0.000 1.125 54 E HN -0.086 nan 8.360 nan 0.000 0.397 55 V N 3.905 123.742 119.914 -0.127 0.000 2.655 55 V HA -0.046 4.074 4.120 -0.000 0.000 0.300 55 V C 0.690 176.636 176.094 -0.245 0.000 1.044 55 V CA -0.026 62.152 62.300 -0.204 0.000 1.095 55 V CB 0.700 32.411 31.823 -0.186 0.000 0.952 55 V HN 0.507 nan 8.190 nan 0.000 0.485 56 Q N 2.810 122.366 119.800 -0.408 0.000 2.185 56 Q HA 0.625 4.965 4.340 -0.000 0.000 0.225 56 Q C -0.789 174.873 176.000 -0.562 0.000 0.983 56 Q CA -0.590 54.889 55.803 -0.539 0.000 0.950 56 Q CB 2.050 30.173 28.738 -1.026 0.000 1.176 56 Q HN 0.508 nan 8.270 nan 0.000 0.510 57 V N 2.162 121.806 119.914 -0.450 0.000 2.462 57 V HA 0.394 4.514 4.120 -0.000 0.000 0.288 57 V C -1.211 174.886 176.094 0.004 0.000 1.020 57 V CA -0.489 61.668 62.300 -0.239 0.000 0.857 57 V CB 0.582 32.370 31.823 -0.057 0.000 1.013 57 V HN 0.472 nan 8.190 nan 0.000 0.431 58 F N 1.618 121.599 119.950 0.052 0.000 2.598 58 F HA 0.590 5.117 4.527 -0.000 0.000 0.327 58 F C 0.385 176.426 175.800 0.402 0.000 1.057 58 F CA -2.096 56.033 58.000 0.215 0.000 0.957 58 F CB 1.514 40.698 39.000 0.307 0.000 1.278 58 F HN 0.321 nan 8.300 nan 0.000 0.484 59 N N -0.077 118.967 118.700 0.574 0.000 2.498 59 N HA 0.145 4.885 4.740 -0.000 0.000 0.287 59 N C -1.270 174.416 175.510 0.293 0.000 1.097 59 N CA -0.477 52.837 53.050 0.439 0.000 0.973 59 N CB 0.732 39.386 38.487 0.279 0.000 1.153 59 N HN 0.455 nan 8.380 nan 0.000 0.472 60 W N 2.182 123.391 121.300 -0.151 0.000 2.304 60 W HA 0.467 5.127 4.660 -0.000 0.000 0.313 60 W C 0.291 176.639 176.519 -0.285 0.000 1.323 60 W CA -0.243 56.598 57.345 -0.840 0.000 1.223 60 W CB -0.262 28.880 29.460 -0.531 0.000 1.237 60 W HN 0.636 nan 8.180 nan 0.000 0.535 61 G N 5.967 114.773 108.800 0.010 0.000 2.551 61 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.604 61 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.604 61 G C -1.350 173.532 174.900 -0.030 0.000 1.116 61 G CA -0.783 44.348 45.100 0.051 0.000 1.285 61 G HN 0.720 nan 8.290 nan 0.000 0.586 62 L N 2.481 123.713 121.223 0.016 0.000 2.462 62 L HA 0.588 4.928 4.340 -0.000 0.000 0.272 62 L C 0.521 177.312 176.870 -0.132 0.000 1.166 62 L CA -0.262 54.586 54.840 0.013 0.000 0.880 62 L CB 0.217 42.365 42.059 0.148 0.000 1.142 62 L HN 0.406 nan 8.230 nan 0.000 0.473 63 I N 7.496 127.945 120.570 -0.202 0.000 2.354 63 I HA 0.320 4.490 4.170 -0.000 0.000 0.286 63 I C -2.085 173.760 176.117 -0.453 0.000 1.007 63 I CA -2.144 58.891 61.300 -0.440 0.000 1.167 63 I CB 1.298 38.984 38.000 -0.523 0.000 1.320 63 I HN 0.462 nan 8.210 nan 0.000 0.458 64 P HA -0.050 nan 4.420 nan 0.000 0.267 64 P C 0.651 177.448 177.300 -0.839 0.000 1.200 64 P CA -0.066 62.458 63.100 -0.960 0.000 0.772 64 P CB 0.304 30.932 31.700 -1.787 0.000 0.855 65 F N 1.853 121.642 119.950 -0.268 0.000 2.269 65 F HA -0.095 4.432 4.527 -0.000 0.000 0.301 65 F C 1.554 177.413 175.800 0.098 0.000 1.082 65 F CA 0.476 58.491 58.000 0.026 0.000 1.360 65 F CB -1.607 37.439 39.000 0.077 0.000 1.041 65 F HN 0.410 nan 8.300 nan 0.000 0.512 66 W N 1.172 122.225 121.300 -0.412 0.000 3.077 66 W HA 0.381 5.041 4.660 -0.000 0.000 0.245 66 W C -0.170 176.342 176.519 -0.013 0.000 1.316 66 W CA -0.375 56.915 57.345 -0.093 0.000 1.537 66 W CB -1.356 27.948 29.460 -0.260 0.000 1.131 66 W HN -0.258 nan 8.180 nan 0.000 0.695 67 V N 3.425 123.165 119.914 -0.291 0.000 2.557 67 V HA -0.140 3.980 4.120 -0.000 0.000 0.301 67 V C 1.673 177.910 176.094 0.239 0.000 1.026 67 V CA 0.811 62.994 62.300 -0.194 0.000 1.137 67 V CB 0.878 32.245 31.823 -0.760 0.000 0.917 67 V HN 0.103 nan 8.190 nan 0.000 0.484 68 R N 3.842 124.476 120.500 0.222 0.000 2.156 68 R HA 0.103 4.443 4.340 -0.000 0.000 0.207 68 R C 0.747 177.177 176.300 0.217 0.000 1.040 68 R CA 0.743 56.983 56.100 0.233 0.000 1.013 68 R CB 0.285 30.690 30.300 0.174 0.000 0.931 68 R HN 0.693 nan 8.270 nan 0.000 0.465 69 S N 1.672 117.458 115.700 0.143 0.000 2.475 69 S HA 0.113 4.583 4.470 -0.000 0.000 0.298 69 S C 0.360 175.016 174.600 0.094 0.000 1.119 69 S CA -0.676 57.592 58.200 0.114 0.000 1.085 69 S CB 1.695 64.924 63.200 0.049 0.000 1.028 69 S HN 0.376 nan 8.310 nan 0.000 0.489 70 E N 2.849 123.147 120.200 0.164 0.000 2.058 70 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 70 E C 1.245 177.824 176.600 -0.036 0.000 0.997 70 E CA 1.462 57.956 56.400 0.157 0.000 0.801 70 E CB -0.424 29.380 29.700 0.173 0.000 0.746 70 E HN 0.654 nan 8.360 nan 0.000 0.450 71 E N 1.161 121.346 120.200 -0.025 0.000 2.085 71 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 71 E C 1.718 178.252 176.600 -0.111 0.000 0.994 71 E CA 1.630 57.994 56.400 -0.060 0.000 0.801 71 E CB -0.147 29.535 29.700 -0.029 0.000 0.743 71 E HN 0.273 nan 8.360 nan 0.000 0.453 72 D N -0.524 119.807 120.400 -0.116 0.000 2.178 72 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 72 D C 1.731 177.864 176.300 -0.279 0.000 0.974 72 D CA 1.193 55.102 54.000 -0.150 0.000 0.841 72 D CB -0.332 40.407 40.800 -0.102 0.000 0.953 72 D HN 0.261 nan 8.370 nan 0.000 0.478 73 A N 0.495 123.067 122.820 -0.413 0.000 1.940 73 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 73 A C 2.351 179.629 177.584 -0.509 0.000 1.176 73 A CA 2.034 53.668 52.037 -0.672 0.000 0.631 73 A CB -0.903 17.419 19.000 -1.129 0.000 0.814 73 A HN 0.205 nan 8.150 nan 0.000 0.446 74 T N -0.112 114.220 114.554 -0.369 0.000 2.746 74 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 74 T C 1.837 176.383 174.700 -0.256 0.000 1.039 74 T CA 1.522 63.433 62.100 -0.315 0.000 1.142 74 T CB -0.187 68.562 68.868 -0.199 0.000 0.866 74 T HN 0.478 nan 8.240 nan 0.000 0.444 75 E N 0.917 121.000 120.200 -0.194 0.000 2.046 75 E HA 0.059 4.409 4.350 -0.000 0.000 0.190 75 E C 2.320 178.837 176.600 -0.139 0.000 0.982 75 E CA 0.652 56.974 56.400 -0.130 0.000 0.800 75 E CB -0.443 29.198 29.700 -0.097 0.000 0.756 75 E HN 0.498 nan 8.360 nan 0.000 0.449 76 I N 1.773 122.226 120.570 -0.196 0.000 2.264 76 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 76 I C 2.604 178.610 176.117 -0.186 0.000 1.111 76 I CA 1.341 62.522 61.300 -0.197 0.000 1.382 76 I CB -0.369 37.454 38.000 -0.295 0.000 1.060 76 I HN 0.097 nan 8.210 nan 0.000 0.418 77 R N 1.824 122.165 120.500 -0.265 0.000 2.237 77 R HA -0.049 4.291 4.340 -0.000 0.000 0.219 77 R C 0.880 177.173 176.300 -0.012 0.000 1.080 77 R CA 0.570 56.532 56.100 -0.231 0.000 0.995 77 R CB -0.252 29.760 30.300 -0.481 0.000 0.875 77 R HN 0.281 nan 8.270 nan 0.000 0.462 81 L N 0.470 121.794 121.223 0.169 0.000 2.141 81 L HA 0.262 4.601 4.340 -0.000 0.000 0.209 81 L C 0.603 177.596 176.870 0.205 0.000 1.094 81 L CA 0.886 55.775 54.840 0.081 0.000 0.763 81 L CB -0.252 41.742 42.059 -0.108 0.000 0.908 81 L HN 0.287 nan 8.230 nan 0.000 0.437 82 N N -0.835 117.950 118.700 0.141 0.000 2.312 82 N HA 0.642 5.382 4.740 -0.000 0.000 0.296 82 N C -1.047 174.447 175.510 -0.027 0.000 1.193 82 N CA -0.323 52.724 53.050 -0.004 0.000 0.773 82 N CB 2.074 40.479 38.487 -0.136 0.000 1.435 82 N HN -0.065 nan 8.380 nan 0.000 0.484 83 A N 1.199 123.894 122.820 -0.208 0.000 2.385 83 A HA 0.491 4.811 4.320 -0.000 0.000 0.290 83 A C -0.513 176.937 177.584 -0.223 0.000 1.094 83 A CA -0.711 51.064 52.037 -0.436 0.000 0.729 83 A CB 0.642 18.887 19.000 -1.258 0.000 1.194 83 A HN 0.565 nan 8.150 nan 0.000 0.442 84 R N 1.835 122.308 120.500 -0.045 0.000 2.449 84 R HA 0.268 4.608 4.340 -0.000 0.000 0.296 84 R C 1.388 177.669 176.300 -0.032 0.000 1.047 84 R CA 0.437 56.532 56.100 -0.009 0.000 1.018 84 R CB 0.880 31.218 30.300 0.064 0.000 0.962 84 R HN 0.838 nan 8.270 nan 0.000 0.428 85 A N 3.753 126.547 122.820 -0.043 0.000 1.933 85 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 85 A C 1.558 179.157 177.584 0.025 0.000 1.175 85 A CA 1.964 53.978 52.037 -0.038 0.000 0.628 85 A CB -0.420 18.570 19.000 -0.017 0.000 0.814 85 A HN 0.909 nan 8.150 nan 0.000 0.444 86 D N -0.390 120.047 120.400 0.061 0.000 2.178 86 D HA -0.131 4.508 4.640 -0.000 0.000 0.201 86 D C 1.378 177.758 176.300 0.133 0.000 0.980 86 D CA 1.810 55.873 54.000 0.104 0.000 0.842 86 D CB -0.835 40.017 40.800 0.085 0.000 0.948 86 D HN 0.478 nan 8.370 nan 0.000 0.472 87 T N -3.017 111.606 114.554 0.115 0.000 3.182 87 T HA 0.275 4.625 4.350 -0.000 0.000 0.277 87 T C 1.552 176.341 174.700 0.149 0.000 1.013 87 T CA -0.559 61.626 62.100 0.141 0.000 0.900 87 T CB -0.566 68.380 68.868 0.130 0.000 1.098 87 T HN 0.200 nan 8.240 nan 0.000 0.543 88 I N 0.089 120.691 120.570 0.053 0.000 2.361 88 I HA -0.022 4.148 4.170 -0.000 0.000 0.251 88 I C 1.184 177.261 176.117 -0.067 0.000 1.133 88 I CA 1.309 62.591 61.300 -0.029 0.000 1.413 88 I CB -0.046 37.780 38.000 -0.290 0.000 1.073 88 I HN 0.224 nan 8.210 nan 0.000 0.424 89 F N 0.753 120.790 119.950 0.145 0.000 2.558 89 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 89 F C 2.170 178.032 175.800 0.102 0.000 1.119 89 F CA 0.753 58.823 58.000 0.116 0.000 1.451 89 F CB -0.170 38.882 39.000 0.085 0.000 1.091 89 F HN 0.089 nan 8.300 nan 0.000 0.563 90 E N -0.394 119.952 120.200 0.243 0.000 2.244 90 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 90 E C 0.688 177.348 176.600 0.099 0.000 0.939 90 E CA -0.086 56.406 56.400 0.154 0.000 0.884 90 E CB 0.090 29.866 29.700 0.126 0.000 0.850 90 E HN 0.012 nan 8.360 nan 0.000 0.481 91 K N 1.983 122.448 120.400 0.109 0.000 2.472 91 K HA -0.026 4.294 4.320 -0.000 0.000 0.280 91 K C -1.953 174.635 176.600 -0.020 0.000 1.028 91 K CA -1.088 55.217 56.287 0.031 0.000 1.045 91 K CB 0.663 33.196 32.500 0.055 0.000 0.902 91 K HN -0.207 nan 8.250 nan 0.000 0.478 92 P HA -0.169 nan 4.420 nan 0.000 0.216 92 P C 0.459 177.811 177.300 0.087 0.000 1.150 92 P CA 1.250 64.304 63.100 -0.078 0.000 0.843 92 P CB 0.304 31.848 31.700 -0.261 0.000 0.787 93 S N -1.907 113.742 115.700 -0.085 0.000 2.423 93 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 93 S C 1.017 175.461 174.600 -0.261 0.000 1.014 93 S CA 1.147 59.184 58.200 -0.272 0.000 0.965 93 S CB -0.655 62.057 63.200 -0.813 0.000 0.785 93 S HN 0.156 nan 8.310 nan 0.000 0.495 94 F N 0.831 120.839 119.950 0.098 0.000 2.746 94 F HA 0.306 4.833 4.527 -0.000 0.000 0.313 94 F C 1.859 177.699 175.800 0.067 0.000 1.095 94 F CA -0.834 57.201 58.000 0.059 0.000 1.224 94 F CB -0.554 38.457 39.000 0.017 0.000 1.060 94 F HN 0.041 nan 8.300 nan 0.000 0.584 95 R N 0.813 121.455 120.500 0.237 0.000 2.117 95 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 95 R C 1.815 178.240 176.300 0.208 0.000 1.143 95 R CA 1.928 58.153 56.100 0.207 0.000 0.968 95 R CB -0.699 29.705 30.300 0.173 0.000 0.863 95 R HN 0.237 nan 8.270 nan 0.000 0.444 96 E N 1.171 121.521 120.200 0.249 0.000 2.033 96 E HA -0.019 4.331 4.350 -0.000 0.000 0.189 96 E C -0.613 176.073 176.600 0.144 0.000 0.979 96 E CA 0.600 57.138 56.400 0.229 0.000 0.802 96 E CB -0.822 29.113 29.700 0.391 0.000 0.763 96 E HN 0.231 nan 8.360 nan 0.000 0.449 97 P HA -0.110 nan 4.420 nan 0.000 0.216 97 P C 1.126 178.420 177.300 -0.010 0.000 1.150 97 P CA 0.684 63.797 63.100 0.022 0.000 0.843 97 P CB -0.067 31.673 31.700 0.067 0.000 0.787 101 K N 1.741 122.025 120.400 -0.193 0.000 3.084 101 K HA 0.341 4.661 4.320 -0.000 0.000 0.172 101 K C -0.424 176.079 176.600 -0.162 0.000 1.078 101 K CA -0.225 55.819 56.287 -0.403 0.000 0.875 101 K CB 1.431 33.316 32.500 -1.026 0.000 1.064 101 K HN -0.101 nan 8.250 nan 0.000 0.597 102 R N 0.618 121.103 120.500 -0.026 0.000 2.459 102 R HA 0.457 4.797 4.340 -0.000 0.000 0.281 102 R C 0.117 176.583 176.300 0.277 0.000 1.050 102 R CA -0.319 55.777 56.100 -0.007 0.000 1.055 102 R CB 0.785 30.707 30.300 -0.630 0.000 1.045 102 R HN 0.580 nan 8.270 nan 0.000 0.495 103 C N -0.117 119.464 119.300 0.467 0.000 3.336 103 C HA 0.679 5.139 4.460 -0.000 0.000 0.339 103 C C -0.703 174.495 174.990 0.348 0.000 1.468 103 C CA -1.094 58.138 59.018 0.356 0.000 1.287 103 C CB 0.593 28.505 27.740 0.286 0.000 1.682 103 C HN 0.743 nan 8.230 nan 0.000 0.451 104 I N 1.503 122.106 120.570 0.055 0.000 2.433 104 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 104 I C -0.734 175.225 176.117 -0.263 0.000 1.001 104 I CA -0.636 60.605 61.300 -0.098 0.000 1.119 104 I CB 2.082 39.981 38.000 -0.168 0.000 1.289 104 I HN 0.576 nan 8.210 nan 0.000 0.438 105 V N 8.167 127.928 119.914 -0.256 0.000 2.311 105 V HA 0.287 4.407 4.120 -0.000 0.000 0.275 105 V C -1.965 173.992 176.094 -0.229 0.000 1.022 105 V CA -1.598 60.516 62.300 -0.309 0.000 0.830 105 V CB 0.820 32.428 31.823 -0.359 0.000 1.012 105 V HN 0.568 nan 8.190 nan 0.000 0.452 106 P HA 0.247 nan 4.420 nan 0.000 0.271 106 P C -0.405 176.782 177.300 -0.189 0.000 1.218 106 P CA 0.170 63.171 63.100 -0.164 0.000 0.780 106 P CB 1.556 33.172 31.700 -0.139 0.000 0.901 107 S N 0.188 115.616 115.700 -0.454 0.000 2.556 107 S HA 0.400 4.870 4.470 -0.000 0.000 0.271 107 S C 0.054 174.157 174.600 -0.829 0.000 1.135 107 S CA -0.367 57.469 58.200 -0.607 0.000 0.858 107 S CB 1.535 64.266 63.200 -0.780 0.000 1.114 107 S HN 0.439 nan 8.310 nan 0.000 0.468 108 T N 1.863 116.168 114.554 -0.416 0.000 3.084 108 T HA 0.595 4.945 4.350 -0.000 0.000 0.270 108 T C 0.347 175.082 174.700 0.058 0.000 1.008 108 T CA 0.735 62.728 62.100 -0.178 0.000 0.900 108 T CB -0.753 68.081 68.868 -0.057 0.000 1.084 108 T HN 1.630 nan 8.240 nan 0.000 0.538 109 G N 0.825 109.630 108.800 0.009 0.000 2.339 109 G HA2 0.344 4.304 3.960 -0.000 0.000 0.381 109 G HA3 0.344 4.304 3.960 -0.000 0.000 0.381 109 G C -1.713 173.196 174.900 0.016 0.000 1.400 109 G CA -0.389 44.776 45.100 0.108 0.000 1.002 109 G HN 0.516 nan 8.290 nan 0.000 0.633 110 Y N -1.539 118.527 120.300 -0.389 0.000 2.677 110 Y HA 0.885 5.435 4.550 0.000 0.000 0.334 110 Y C -1.277 174.273 175.900 -0.584 0.000 1.154 110 Y CA -2.734 55.133 58.100 -0.389 0.000 1.070 110 Y CB 0.992 39.405 38.460 -0.079 0.000 1.294 110 Y HN 0.638 nan 8.280 nan 0.000 0.475 111 F N 0.882 120.886 119.950 0.090 0.000 2.522 111 F HA 0.722 5.249 4.527 -0.000 0.000 0.324 111 F C -0.264 175.431 175.800 -0.175 0.000 1.077 111 F CA -0.752 57.126 58.000 -0.203 0.000 0.944 111 F CB 1.993 40.834 39.000 -0.266 0.000 1.175 111 F HN 0.405 nan 8.300 nan 0.000 0.468 112 E N 1.371 121.447 120.200 -0.206 0.000 2.372 112 E HA 0.192 4.542 4.350 -0.000 0.000 0.279 112 E C -1.735 174.765 176.600 -0.167 0.000 0.946 112 E CA -0.581 55.778 56.400 -0.068 0.000 0.769 112 E CB 2.575 32.300 29.700 0.042 0.000 1.230 112 E HN 0.542 nan 8.360 nan 0.000 0.442 113 W N 1.792 123.243 121.300 0.252 0.000 2.478 113 W HA 0.380 5.040 4.660 -0.000 0.000 0.318 113 W C 0.568 177.208 176.519 0.201 0.000 1.062 113 W CA -0.654 56.856 57.345 0.276 0.000 1.210 113 W CB 1.698 31.343 29.460 0.309 0.000 1.325 113 W HN 0.088 nan 8.180 nan 0.000 0.496 114 R N 2.998 123.762 120.500 0.440 0.000 2.265 114 R HA 0.241 4.581 4.340 -0.000 0.000 0.319 114 R C -0.703 175.826 176.300 0.380 0.000 1.006 114 R CA -0.337 55.904 56.100 0.235 0.000 0.880 114 R CB 0.436 30.832 30.300 0.159 0.000 1.077 114 R HN 0.610 nan 8.270 nan 0.000 0.454 115 H N 2.832 121.945 119.070 0.072 0.000 2.517 115 H HA 0.222 4.778 4.556 -0.000 0.000 0.317 115 H C -0.409 174.935 175.328 0.026 0.000 1.080 115 H CA -0.415 55.668 56.048 0.059 0.000 1.301 115 H CB 1.611 31.396 29.762 0.038 0.000 1.425 115 H HN 0.416 nan 8.280 nan 0.000 0.471 116 E N 3.290 123.571 120.200 0.135 0.000 2.916 116 E HA 0.199 4.549 4.350 -0.000 0.000 0.217 116 E C 0.624 177.256 176.600 0.053 0.000 1.100 116 E CA -0.263 56.185 56.400 0.081 0.000 0.891 116 E CB 1.278 31.024 29.700 0.077 0.000 1.311 116 E HN 1.049 nan 8.360 nan 0.000 0.421 117 G N 2.264 111.095 108.800 0.052 0.000 2.687 117 G HA2 -0.472 3.488 3.960 -0.000 0.000 0.303 117 G HA3 -0.472 3.488 3.960 -0.000 0.000 0.303 117 G C 1.035 175.927 174.900 -0.013 0.000 1.209 117 G CA 0.330 45.445 45.100 0.025 0.000 0.968 117 G HN 0.569 nan 8.290 nan 0.000 0.549 118 A N 0.355 123.160 122.820 -0.024 0.000 2.095 118 A HA 0.382 4.702 4.320 -0.000 0.000 0.212 118 A C 1.106 178.639 177.584 -0.085 0.000 1.162 118 A CA 1.347 53.350 52.037 -0.057 0.000 0.753 118 A CB -0.129 18.849 19.000 -0.036 0.000 0.840 118 A HN 0.611 nan 8.150 nan 0.000 0.468 119 N N 0.302 118.971 118.700 -0.052 0.000 2.459 119 N HA 0.414 5.154 4.740 -0.000 0.000 0.288 119 N C -1.090 174.399 175.510 -0.035 0.000 1.186 119 N CA -0.288 52.740 53.050 -0.036 0.000 0.917 119 N CB 1.023 39.519 38.487 0.015 0.000 1.219 119 N HN 0.122 nan 8.380 nan 0.000 0.525 120 K N 1.297 121.708 120.400 0.019 0.000 2.559 120 K HA 0.467 4.787 4.320 -0.000 0.000 0.249 120 K C -0.566 176.260 176.600 0.377 0.000 0.958 120 K CA -0.316 56.074 56.287 0.172 0.000 0.901 120 K CB 1.416 33.923 32.500 0.012 0.000 1.124 120 K HN 0.406 nan 8.250 nan 0.000 0.437 121 I N 5.771 126.568 120.570 0.377 0.000 2.322 121 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 121 I C -1.880 174.426 176.117 0.315 0.000 1.060 121 I CA -2.048 59.428 61.300 0.292 0.000 1.309 121 I CB 0.488 38.619 38.000 0.218 0.000 1.415 121 I HN 0.272 nan 8.210 nan 0.000 0.492 122 P HA 0.142 nan 4.420 nan 0.000 0.281 122 P C -1.470 175.717 177.300 -0.189 0.000 1.252 122 P CA 0.086 63.093 63.100 -0.155 0.000 0.778 122 P CB 0.647 32.374 31.700 0.045 0.000 0.895 123 Y N 1.829 121.980 120.300 -0.248 0.000 2.485 123 Y HA 0.389 4.939 4.550 -0.000 0.000 0.345 123 Y C -0.033 175.734 175.900 -0.221 0.000 0.998 123 Y CA -0.654 57.342 58.100 -0.172 0.000 1.059 123 Y CB 1.940 40.309 38.460 -0.152 0.000 1.234 123 Y HN 0.320 nan 8.280 nan 0.000 0.461 124 Y N 4.207 124.350 120.300 -0.261 0.000 2.331 124 Y HA 0.679 5.229 4.550 -0.000 0.000 0.338 124 Y C -1.264 174.379 175.900 -0.428 0.000 0.976 124 Y CA -1.400 56.416 58.100 -0.473 0.000 1.137 124 Y CB 0.417 38.516 38.460 -0.602 0.000 1.172 124 Y HN 0.468 nan 8.280 nan 0.000 0.478 125 I N 8.566 128.554 120.570 -0.971 0.000 2.441 125 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 125 I C -1.082 174.611 176.117 -0.707 0.000 0.994 125 I CA -0.961 59.857 61.300 -0.805 0.000 1.144 125 I CB 1.202 38.613 38.000 -0.983 0.000 1.314 125 I HN 0.664 nan 8.210 nan 0.000 0.445 126 Y N 3.451 123.401 120.300 -0.582 0.000 2.728 126 Y HA 0.774 5.324 4.550 -0.000 0.000 0.330 126 Y C -1.392 174.348 175.900 -0.267 0.000 1.234 126 Y CA -1.510 56.381 58.100 -0.348 0.000 1.070 126 Y CB 0.687 38.973 38.460 -0.289 0.000 1.300 126 Y HN 0.118 nan 8.280 nan 0.000 0.467 127 V N 2.498 122.327 119.914 -0.142 0.000 2.370 127 V HA 0.311 4.431 4.120 -0.000 0.000 0.279 127 V C -0.228 175.916 176.094 0.082 0.000 1.029 127 V CA -1.213 60.974 62.300 -0.189 0.000 0.870 127 V CB 0.952 32.577 31.823 -0.331 0.000 0.984 127 V HN 0.654 nan 8.190 nan 0.000 0.451 128 K N 3.895 124.291 120.400 -0.006 0.000 2.489 128 K HA 0.063 4.383 4.320 -0.000 0.000 0.278 128 K C 0.349 177.027 176.600 0.131 0.000 1.000 128 K CA 0.305 56.664 56.287 0.119 0.000 1.012 128 K CB 0.080 32.600 32.500 0.034 0.000 0.903 128 K HN 0.777 nan 8.250 nan 0.000 0.485 129 D N 1.556 122.052 120.400 0.160 0.000 2.983 129 D HA -0.194 4.446 4.640 -0.000 0.000 0.225 129 D C -0.433 175.931 176.300 0.107 0.000 1.174 129 D CA 1.202 55.270 54.000 0.113 0.000 0.831 129 D CB -0.707 40.138 40.800 0.075 0.000 1.104 129 D HN 0.661 nan 8.370 nan 0.000 0.421 130 E N -0.399 119.890 120.200 0.148 0.000 2.731 130 E HA 0.202 4.552 4.350 -0.000 0.000 0.248 130 E C -2.014 174.701 176.600 0.192 0.000 1.084 130 E CA -1.705 54.782 56.400 0.145 0.000 0.776 130 E CB 1.372 31.168 29.700 0.160 0.000 1.404 130 E HN -0.187 nan 8.360 nan 0.000 0.395 131 P HA -0.142 nan 4.420 nan 0.000 0.216 131 P C 0.001 177.346 177.300 0.074 0.000 1.157 131 P CA 1.305 64.464 63.100 0.099 0.000 0.880 131 P CB 0.276 32.001 31.700 0.041 0.000 0.791 132 I N -1.323 119.261 120.570 0.024 0.000 2.410 132 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 132 I C -0.267 175.844 176.117 -0.010 0.000 1.009 132 I CA -1.252 60.005 61.300 -0.072 0.000 1.111 132 I CB 1.223 39.167 38.000 -0.093 0.000 1.262 132 I HN -0.181 nan 8.210 nan 0.000 0.443 133 F N 3.281 123.219 119.950 -0.020 0.000 2.594 133 F HA 0.834 5.361 4.527 -0.000 0.000 0.335 133 F C -0.001 175.786 175.800 -0.023 0.000 1.058 133 F CA -0.814 57.153 58.000 -0.055 0.000 0.981 133 F CB 0.778 39.702 39.000 -0.128 0.000 1.289 133 F HN 0.221 nan 8.300 nan 0.000 0.490 137 G N 0.003 108.837 108.800 0.057 0.000 2.727 137 G HA2 0.914 4.874 3.960 -0.000 0.000 0.289 137 G HA3 0.914 4.874 3.960 -0.000 0.000 0.289 137 G C -0.831 174.294 174.900 0.375 0.000 1.418 137 G CA -0.039 45.169 45.100 0.179 0.000 0.818 137 G HN 1.851 nan 8.290 nan 0.000 0.486 138 I N -2.138 118.607 120.570 0.293 0.000 2.894 138 I HA 0.844 5.014 4.170 -0.000 0.000 0.302 138 I C -1.135 175.201 176.117 0.365 0.000 1.188 138 I CA -1.478 59.985 61.300 0.271 0.000 1.014 138 I CB 2.483 40.556 38.000 0.122 0.000 1.242 138 I HN 0.719 nan 8.210 nan 0.000 0.430 139 Y N 0.483 120.900 120.300 0.195 0.000 2.638 139 Y HA 0.897 5.447 4.550 -0.000 0.000 0.339 139 Y C -1.613 174.334 175.900 0.079 0.000 1.084 139 Y CA -0.886 57.306 58.100 0.154 0.000 1.068 139 Y CB 1.566 40.090 38.460 0.107 0.000 1.294 139 Y HN 0.664 nan 8.280 nan 0.000 0.480 140 D N -0.369 120.076 120.400 0.075 0.000 2.599 140 D HA 0.467 5.107 4.640 -0.000 0.000 0.252 140 D C -1.756 174.597 176.300 0.089 0.000 1.232 140 D CA -0.709 53.305 54.000 0.023 0.000 0.819 140 D CB 2.012 42.851 40.800 0.064 0.000 1.401 140 D HN 0.730 nan 8.370 nan 0.000 0.429 141 R N 0.370 120.949 120.500 0.132 0.000 2.534 141 R HA 0.717 5.057 4.340 -0.000 0.000 0.301 141 R C -1.308 175.142 176.300 0.250 0.000 0.961 141 R CA -0.919 55.269 56.100 0.146 0.000 0.871 141 R CB 0.890 31.250 30.300 0.100 0.000 1.170 141 R HN 0.400 nan 8.270 nan 0.000 0.446 142 W N 5.644 126.974 121.300 0.049 0.000 2.739 142 W HA 0.575 5.235 4.660 -0.000 0.000 0.331 142 W C -1.503 175.066 176.519 0.083 0.000 1.049 142 W CA -1.600 55.771 57.345 0.044 0.000 1.234 142 W CB 1.592 31.035 29.460 -0.028 0.000 1.404 142 W HN 0.729 nan 8.180 nan 0.000 0.477 143 L N 4.985 125.833 121.223 -0.625 0.000 2.280 143 L HA 0.524 4.864 4.340 -0.000 0.000 0.287 143 L C -0.229 175.960 176.870 -1.134 0.000 1.023 143 L CA -0.782 53.660 54.840 -0.664 0.000 0.819 143 L CB 1.238 43.117 42.059 -0.300 0.000 1.212 143 L HN 0.457 nan 8.230 nan 0.000 0.420 144 D N 3.610 123.317 120.400 -1.154 0.000 2.339 144 D HA 0.094 4.734 4.640 -0.000 0.000 0.241 144 D C 0.419 176.502 176.300 -0.363 0.000 1.183 144 D CA -0.621 52.819 54.000 -0.932 0.000 0.859 144 D CB 1.625 41.987 40.800 -0.729 0.000 1.067 144 D HN 0.460 nan 8.370 nan 0.000 0.484 145 K N 2.765 123.035 120.400 -0.216 0.000 2.362 145 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 145 K C 0.765 177.327 176.600 -0.063 0.000 1.045 145 K CA 1.197 57.423 56.287 -0.103 0.000 0.936 145 K CB -0.259 32.219 32.500 -0.036 0.000 0.747 145 K HN 0.608 nan 8.250 nan 0.000 0.467 146 D N 0.206 120.576 120.400 -0.049 0.000 2.113 146 D HA -0.133 4.507 4.640 -0.000 0.000 0.206 146 D C 1.860 178.145 176.300 -0.025 0.000 0.979 146 D CA 1.848 55.838 54.000 -0.017 0.000 0.862 146 D CB -0.935 39.875 40.800 0.015 0.000 1.013 146 D HN 0.215 nan 8.370 nan 0.000 0.455 147 T N -3.785 110.751 114.554 -0.030 0.000 3.067 147 T HA 0.290 4.640 4.350 -0.000 0.000 0.261 147 T C 1.863 176.527 174.700 -0.060 0.000 1.110 147 T CA 0.713 62.797 62.100 -0.027 0.000 1.113 147 T CB -0.309 68.559 68.868 0.001 0.000 0.917 147 T HN 0.524 nan 8.240 nan 0.000 0.499 148 G N 1.103 109.843 108.800 -0.100 0.000 2.162 148 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 148 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 148 G C -0.203 174.609 174.900 -0.148 0.000 0.976 148 G CA 0.287 45.316 45.100 -0.118 0.000 0.655 148 G HN 0.685 nan 8.290 nan 0.000 0.533 149 E N 0.592 120.685 120.200 -0.179 0.000 2.349 149 E HA 0.429 4.779 4.350 -0.000 0.000 0.265 149 E C -0.129 176.255 176.600 -0.360 0.000 1.064 149 E CA -0.426 55.824 56.400 -0.249 0.000 0.886 149 E CB 0.638 30.170 29.700 -0.281 0.000 1.036 149 E HN 0.256 nan 8.360 nan 0.000 0.413 150 E N 2.095 122.102 120.200 -0.322 0.000 2.174 150 E HA 0.219 4.569 4.350 -0.000 0.000 0.282 150 E C -0.636 175.779 176.600 -0.308 0.000 0.992 150 E CA -0.298 55.955 56.400 -0.244 0.000 0.803 150 E CB 0.882 30.515 29.700 -0.110 0.000 1.090 150 E HN 0.388 nan 8.360 nan 0.000 0.396 151 H N 1.831 120.923 119.070 0.037 0.000 2.551 151 H HA 0.288 4.844 4.556 -0.000 0.000 0.321 151 H C -0.334 175.057 175.328 0.105 0.000 1.028 151 H CA -0.298 55.824 56.048 0.123 0.000 1.215 151 H CB 1.234 31.152 29.762 0.261 0.000 1.414 151 H HN 0.367 nan 8.280 nan 0.000 0.480 152 E N 2.497 122.788 120.200 0.152 0.000 2.134 152 E HA 0.282 4.632 4.350 -0.000 0.000 0.278 152 E C -0.072 176.546 176.600 0.030 0.000 0.959 152 E CA -0.587 55.785 56.400 -0.046 0.000 0.783 152 E CB 1.634 31.184 29.700 -0.251 0.000 1.095 152 E HN 0.628 nan 8.360 nan 0.000 0.399 153 T N -0.335 114.234 114.554 0.024 0.000 2.887 153 T HA 0.754 5.104 4.350 -0.000 0.000 0.292 153 T C -0.628 174.266 174.700 0.323 0.000 1.087 153 T CA -0.900 61.315 62.100 0.191 0.000 1.009 153 T CB 0.992 69.918 68.868 0.097 0.000 1.203 153 T HN 0.385 nan 8.240 nan 0.000 0.518 154 F N -1.563 118.529 119.950 0.237 0.000 2.685 154 F HA 0.887 5.414 4.527 -0.000 0.000 0.315 154 F C -0.835 175.105 175.800 0.233 0.000 1.126 154 F CA -1.134 57.014 58.000 0.247 0.000 0.950 154 F CB 1.604 40.775 39.000 0.285 0.000 1.360 154 F HN 0.809 nan 8.300 nan 0.000 0.469 155 S N 1.132 116.997 115.700 0.275 0.000 2.541 155 S HA 0.724 5.194 4.470 -0.000 0.000 0.280 155 S C -1.242 173.442 174.600 0.140 0.000 1.112 155 S CA -0.710 57.572 58.200 0.136 0.000 0.925 155 S CB 1.076 64.304 63.200 0.047 0.000 1.067 155 S HN 0.697 nan 8.310 nan 0.000 0.479 156 I N 4.300 124.919 120.570 0.080 0.000 2.365 156 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 156 I C -0.108 175.936 176.117 -0.122 0.000 1.004 156 I CA -0.588 60.689 61.300 -0.038 0.000 1.311 156 I CB 1.135 39.074 38.000 -0.102 0.000 1.401 156 I HN 0.563 nan 8.210 nan 0.000 0.491 157 I N 5.416 125.891 120.570 -0.159 0.000 2.474 157 I HA 0.146 4.316 4.170 -0.000 0.000 0.287 157 I C 0.589 176.592 176.117 -0.190 0.000 1.048 157 I CA -0.018 61.166 61.300 -0.193 0.000 1.383 157 I CB 1.160 39.052 38.000 -0.180 0.000 1.412 157 I HN 0.615 nan 8.210 nan 0.000 0.531 158 T N 1.264 115.722 114.554 -0.160 0.000 2.918 158 T HA 0.747 5.097 4.350 -0.000 0.000 0.286 158 T C -0.161 174.486 174.700 -0.088 0.000 1.026 158 T CA -0.707 61.312 62.100 -0.135 0.000 1.031 158 T CB 1.963 70.762 68.868 -0.114 0.000 1.046 158 T HN 0.714 nan 8.240 nan 0.000 0.479 159 T N -1.286 113.227 114.554 -0.069 0.000 2.742 159 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 159 T C -0.892 173.806 174.700 -0.003 0.000 1.025 159 T CA -0.930 61.152 62.100 -0.030 0.000 1.020 159 T CB 1.190 70.039 68.868 -0.031 0.000 1.317 159 T HN 0.565 nan 8.240 nan 0.000 0.538 160 D N 2.026 122.435 120.400 0.015 0.000 2.361 160 D HA 0.314 4.954 4.640 -0.000 0.000 0.239 160 D C 0.679 176.998 176.300 0.031 0.000 1.200 160 D CA 0.177 54.196 54.000 0.031 0.000 0.915 160 D CB 0.988 41.804 40.800 0.027 0.000 1.170 160 D HN 0.824 nan 8.370 nan 0.000 0.444 161 T N -1.074 113.510 114.554 0.050 0.000 2.849 161 T HA 0.378 4.728 4.350 -0.000 0.000 0.284 161 T C 0.338 175.059 174.700 0.036 0.000 1.004 161 T CA -0.952 61.179 62.100 0.053 0.000 1.021 161 T CB 0.760 69.681 68.868 0.089 0.000 1.013 161 T HN 0.422 nan 8.240 nan 0.000 0.527 162 N N -0.331 118.387 118.700 0.030 0.000 2.604 162 N HA 0.315 5.055 4.740 -0.000 0.000 0.297 162 N C 1.375 176.894 175.510 0.015 0.000 1.266 162 N CA -0.424 52.633 53.050 0.011 0.000 0.961 162 N CB 0.191 38.677 38.487 -0.001 0.000 1.166 162 N HN 0.618 nan 8.380 nan 0.000 0.601 163 S N -0.783 114.917 115.700 -0.001 0.000 2.370 163 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 163 S C 1.656 176.265 174.600 0.016 0.000 1.033 163 S CA 1.116 59.321 58.200 0.007 0.000 1.011 163 S CB -0.734 62.455 63.200 -0.018 0.000 0.852 163 S HN 0.540 nan 8.310 nan 0.000 0.457 164 L N 2.087 123.299 121.223 -0.019 0.000 2.027 164 L HA 0.008 4.348 4.340 -0.000 0.000 0.206 164 L C 2.412 179.277 176.870 -0.009 0.000 1.074 164 L CA 2.316 57.133 54.840 -0.037 0.000 0.745 164 L CB -1.458 40.549 42.059 -0.087 0.000 0.898 164 L HN 0.299 nan 8.230 nan 0.000 0.433 165 T N -0.961 113.590 114.554 -0.005 0.000 2.867 165 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 165 T C 1.471 176.193 174.700 0.037 0.000 1.057 165 T CA 1.397 63.501 62.100 0.007 0.000 1.136 165 T CB -0.336 68.561 68.868 0.048 0.000 0.874 165 T HN 0.429 nan 8.240 nan 0.000 0.466 166 D N -0.122 120.325 120.400 0.078 0.000 2.219 166 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 166 D C 1.583 177.956 176.300 0.121 0.000 0.970 166 D CA 0.675 54.757 54.000 0.137 0.000 0.851 166 D CB -0.120 40.758 40.800 0.130 0.000 0.943 166 D HN 0.497 nan 8.370 nan 0.000 0.488 167 Y N 0.234 120.514 120.300 -0.032 0.000 2.220 167 Y HA -0.008 4.542 4.550 -0.000 0.000 0.291 167 Y C 1.952 177.772 175.900 -0.134 0.000 1.129 167 Y CA 1.349 59.410 58.100 -0.064 0.000 1.161 167 Y CB 0.002 38.407 38.460 -0.092 0.000 0.997 167 Y HN -0.032 nan 8.280 nan 0.000 0.522 168 I N -0.300 120.163 120.570 -0.177 0.000 2.235 168 I HA -0.176 3.994 4.170 -0.000 0.000 0.241 168 I C 0.743 176.741 176.117 -0.199 0.000 1.085 168 I CA 1.380 62.467 61.300 -0.355 0.000 1.378 168 I CB -0.310 37.428 38.000 -0.438 0.000 1.076 168 I HN 0.078 nan 8.210 nan 0.000 0.415 169 D N 1.832 122.161 120.400 -0.118 0.000 2.713 169 D HA -0.033 4.607 4.640 -0.000 0.000 0.229 169 D C 0.791 176.943 176.300 -0.248 0.000 1.136 169 D CA -0.112 53.822 54.000 -0.110 0.000 1.010 169 D CB -0.423 40.361 40.800 -0.027 0.000 1.084 169 D HN 0.275 nan 8.370 nan 0.000 0.495 170 N N 0.289 118.834 118.700 -0.260 0.000 2.521 170 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 170 N C 1.018 176.254 175.510 -0.457 0.000 1.146 170 N CA 0.745 53.626 53.050 -0.281 0.000 0.893 170 N CB -0.187 38.205 38.487 -0.159 0.000 0.975 170 N HN 0.302 nan 8.380 nan 0.000 0.451 171 T N -2.836 111.415 114.554 -0.504 0.000 3.071 171 T HA 0.235 4.585 4.350 -0.000 0.000 0.239 171 T C 1.498 175.969 174.700 -0.382 0.000 0.997 171 T CA 0.059 61.927 62.100 -0.387 0.000 1.134 171 T CB 0.164 68.813 68.868 -0.364 0.000 0.928 171 T HN -0.126 nan 8.240 nan 0.000 0.453 172 K N 0.315 120.517 120.400 -0.331 0.000 2.334 172 K HA 0.146 4.466 4.320 -0.000 0.000 0.195 172 K C -0.060 176.509 176.600 -0.052 0.000 1.045 172 K CA 0.246 56.465 56.287 -0.114 0.000 1.004 172 K CB -0.102 32.410 32.500 0.021 0.000 0.837 172 K HN 0.550 nan 8.250 nan 0.000 0.510 173 H N 0.773 119.858 119.070 0.026 0.000 2.756 173 H HA -0.154 4.402 4.556 -0.000 0.000 0.315 173 H C -0.083 175.261 175.328 0.026 0.000 1.210 173 H CA 0.635 56.696 56.048 0.022 0.000 1.150 173 H CB -1.189 28.584 29.762 0.018 0.000 1.463 173 H HN 0.136 nan 8.280 nan 0.000 0.427 177 A N 1.783 124.457 122.820 -0.244 0.000 2.457 177 A HA 0.529 4.849 4.320 -0.000 0.000 0.298 177 A C 0.195 177.602 177.584 -0.294 0.000 1.288 177 A CA -0.108 51.787 52.037 -0.237 0.000 0.956 177 A CB -0.736 18.102 19.000 -0.270 0.000 1.135 177 A HN 0.458 nan 8.150 nan 0.000 0.535 178 I N 2.796 123.186 120.570 -0.300 0.000 2.440 178 I HA 0.302 4.472 4.170 -0.000 0.000 0.294 178 I C -0.221 175.696 176.117 -0.334 0.000 0.995 178 I CA -0.274 60.760 61.300 -0.444 0.000 1.306 178 I CB 1.358 38.801 38.000 -0.928 0.000 1.407 178 I HN 0.474 nan 8.210 nan 0.000 0.501 179 L N 4.642 125.701 121.223 -0.274 0.000 2.334 179 L HA 0.456 4.796 4.340 -0.000 0.000 0.276 179 L C 0.525 177.413 176.870 0.029 0.000 1.014 179 L CA -0.745 54.040 54.840 -0.091 0.000 0.815 179 L CB 1.893 43.875 42.059 -0.129 0.000 1.268 179 L HN 0.640 nan 8.230 nan 0.000 0.428 180 T N -2.021 112.650 114.554 0.194 0.000 2.813 180 T HA 0.040 4.390 4.350 -0.000 0.000 0.297 180 T C 0.756 175.530 174.700 0.123 0.000 1.036 180 T CA -0.337 61.901 62.100 0.230 0.000 1.044 180 T CB 1.110 70.093 68.868 0.190 0.000 0.993 180 T HN 0.710 nan 8.240 nan 0.000 0.535 181 Q N 0.001 119.862 119.800 0.103 0.000 2.181 181 Q HA -0.159 4.181 4.340 -0.000 0.000 0.205 181 Q C 2.097 178.137 176.000 0.066 0.000 0.980 181 Q CA 1.744 57.585 55.803 0.064 0.000 0.862 181 Q CB -0.121 28.637 28.738 0.034 0.000 0.905 181 Q HN 0.861 nan 8.270 nan 0.000 0.429 182 E N -0.268 119.973 120.200 0.069 0.000 2.208 182 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 182 E C 1.439 178.090 176.600 0.086 0.000 0.988 182 E CA 0.922 57.361 56.400 0.066 0.000 0.828 182 E CB 0.184 29.916 29.700 0.053 0.000 0.763 182 E HN 0.469 nan 8.360 nan 0.000 0.478 183 E N 0.535 120.795 120.200 0.100 0.000 2.385 183 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 183 E C 1.558 178.255 176.600 0.161 0.000 1.013 183 E CA 0.142 56.617 56.400 0.124 0.000 0.866 183 E CB 0.169 29.936 29.700 0.112 0.000 0.832 183 E HN 0.272 nan 8.360 nan 0.000 0.500 184 E N 1.566 121.853 120.200 0.145 0.000 2.049 184 E HA -0.278 4.072 4.350 -0.000 0.000 0.198 184 E C 2.042 178.779 176.600 0.228 0.000 1.007 184 E CA 1.333 57.845 56.400 0.187 0.000 0.809 184 E CB -0.086 29.733 29.700 0.198 0.000 0.749 184 E HN 0.257 nan 8.360 nan 0.000 0.450 185 E N 1.252 121.555 120.200 0.172 0.000 2.038 185 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 185 E C 2.172 178.863 176.600 0.151 0.000 1.000 185 E CA 1.325 57.812 56.400 0.145 0.000 0.803 185 E CB -0.006 29.756 29.700 0.103 0.000 0.750 185 E HN 0.055 nan 8.360 nan 0.000 0.448 186 K N 0.523 121.016 120.400 0.155 0.000 2.074 186 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 186 K C 2.125 178.843 176.600 0.197 0.000 1.048 186 K CA 1.763 58.141 56.287 0.151 0.000 0.926 186 K CB -0.553 32.036 32.500 0.148 0.000 0.713 186 K HN 0.434 nan 8.250 nan 0.000 0.444 187 W N 1.432 122.765 121.300 0.056 0.000 2.325 187 W HA -0.221 4.439 4.660 0.000 0.000 0.299 187 W C 1.003 177.557 176.519 0.058 0.000 1.215 187 W CA 1.142 58.521 57.345 0.056 0.000 1.244 187 W CB -0.023 29.467 29.460 0.050 0.000 1.140 187 W HN 0.105 nan 8.180 nan 0.000 0.523 188 L N 1.022 122.287 121.223 0.070 0.000 2.591 188 L HA 0.021 4.361 4.340 -0.000 0.000 0.228 188 L C 0.925 177.770 176.870 -0.042 0.000 1.133 188 L CA -0.029 54.787 54.840 -0.041 0.000 0.880 188 L CB -1.115 40.984 42.059 0.066 0.000 1.033 188 L HN -0.153 nan 8.230 nan 0.000 0.450 189 N N 1.665 120.354 118.700 -0.019 0.000 2.431 189 N HA 0.037 4.777 4.740 -0.000 0.000 0.265 189 N C -1.721 173.763 175.510 -0.044 0.000 1.184 189 N CA -1.206 51.837 53.050 -0.010 0.000 0.943 189 N CB 1.577 40.074 38.487 0.016 0.000 1.080 189 N HN -0.105 nan 8.380 nan 0.000 0.477 190 P HA -0.016 nan 4.420 nan 0.000 0.222 190 P C 0.643 177.926 177.300 -0.028 0.000 1.147 190 P CA 0.922 64.000 63.100 -0.036 0.000 0.790 190 P CB 0.327 32.017 31.700 -0.016 0.000 0.780 191 S N -1.137 114.554 115.700 -0.016 0.000 2.561 191 S HA 0.029 4.499 4.470 -0.000 0.000 0.225 191 S C 0.728 175.324 174.600 -0.007 0.000 0.977 191 S CA 0.004 58.199 58.200 -0.008 0.000 0.926 191 S CB -0.630 62.570 63.200 0.000 0.000 0.769 191 S HN 0.043 nan 8.310 nan 0.000 0.533 192 L N 3.490 124.704 121.223 -0.015 0.000 2.540 192 L HA 0.089 4.429 4.340 -0.000 0.000 0.276 192 L C 0.936 177.805 176.870 -0.002 0.000 1.212 192 L CA 0.149 54.986 54.840 -0.005 0.000 0.893 192 L CB 0.049 42.096 42.059 -0.020 0.000 1.138 192 L HN 0.233 nan 8.230 nan 0.000 0.491 193 S N 3.407 119.111 115.700 0.006 0.000 2.681 193 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 193 S C 1.131 175.727 174.600 -0.007 0.000 1.209 193 S CA -0.330 57.867 58.200 -0.006 0.000 0.988 193 S CB 0.858 64.049 63.200 -0.014 0.000 1.006 193 S HN 0.659 nan 8.310 nan 0.000 0.558 194 K N 0.429 120.790 120.400 -0.066 0.000 2.044 194 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 194 K C 2.191 178.683 176.600 -0.179 0.000 1.049 194 K CA 1.561 57.727 56.287 -0.201 0.000 0.927 194 K CB -0.963 31.307 32.500 -0.384 0.000 0.713 194 K HN 0.753 nan 8.250 nan 0.000 0.443 195 A N 1.148 123.900 122.820 -0.113 0.000 1.902 195 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 195 A C 1.856 179.464 177.584 0.040 0.000 1.181 195 A CA 1.666 53.675 52.037 -0.047 0.000 0.623 195 A CB -0.448 18.530 19.000 -0.036 0.000 0.818 195 A HN 0.492 nan 8.150 nan 0.000 0.443 196 E N -0.321 119.909 120.200 0.050 0.000 2.110 196 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 196 E C 1.875 178.575 176.600 0.166 0.000 0.988 196 E CA 1.164 57.618 56.400 0.091 0.000 0.804 196 E CB -0.288 29.453 29.700 0.069 0.000 0.745 196 E HN 0.712 nan 8.360 nan 0.000 0.458 197 I N 1.120 121.808 120.570 0.198 0.000 2.179 197 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 197 I C 2.586 178.968 176.117 0.442 0.000 1.088 197 I CA 1.082 62.585 61.300 0.339 0.000 1.357 197 I CB -0.352 37.883 38.000 0.392 0.000 1.051 197 I HN 0.079 nan 8.210 nan 0.000 0.409 198 A N 0.755 123.825 122.820 0.418 0.000 1.933 198 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 198 A C 2.461 180.181 177.584 0.226 0.000 1.175 198 A CA 2.112 54.373 52.037 0.373 0.000 0.628 198 A CB -0.873 18.314 19.000 0.312 0.000 0.814 198 A HN 0.545 nan 8.150 nan 0.000 0.444 199 S N -0.341 115.464 115.700 0.175 0.000 2.469 199 S HA -0.005 4.465 4.470 -0.000 0.000 0.238 199 S C 1.523 176.201 174.600 0.129 0.000 0.998 199 S CA 1.286 59.561 58.200 0.125 0.000 0.957 199 S CB -0.512 62.746 63.200 0.097 0.000 0.764 199 S HN 0.451 nan 8.310 nan 0.000 0.514 200 L N 0.188 121.522 121.223 0.184 0.000 2.558 200 L HA 0.373 4.713 4.340 -0.000 0.000 0.225 200 L C 0.170 177.074 176.870 0.056 0.000 1.128 200 L CA 0.199 55.133 54.840 0.157 0.000 0.868 200 L CB -0.049 42.187 42.059 0.295 0.000 1.006 200 L HN 0.276 nan 8.230 nan 0.000 0.454 201 L N 1.168 122.440 121.223 0.082 0.000 2.417 201 L HA 0.334 4.674 4.340 -0.000 0.000 0.258 201 L C -0.433 176.452 176.870 0.025 0.000 1.088 201 L CA -0.007 54.837 54.840 0.007 0.000 0.975 201 L CB 0.277 42.362 42.059 0.043 0.000 1.341 201 L HN 0.065 nan 8.230 nan 0.000 0.431 202 K N 1.862 122.270 120.400 0.013 0.000 2.480 202 K HA 0.591 4.911 4.320 -0.000 0.000 0.258 202 K C -2.695 173.922 176.600 0.028 0.000 0.990 202 K CA -1.979 54.324 56.287 0.025 0.000 0.857 202 K CB 1.914 34.434 32.500 0.033 0.000 1.384 202 K HN -0.022 nan 8.250 nan 0.000 0.446 203 P HA 0.003 nan 4.420 nan 0.000 0.267 203 P C -0.807 176.543 177.300 0.084 0.000 1.205 203 P CA -0.092 63.033 63.100 0.041 0.000 0.765 203 P CB 0.218 31.932 31.700 0.022 0.000 0.828 204 F N 2.913 122.808 119.950 -0.092 0.000 2.545 204 F HA 0.020 4.547 4.527 -0.000 0.000 0.348 204 F C 0.930 176.673 175.800 -0.096 0.000 1.163 204 F CA 0.126 58.062 58.000 -0.108 0.000 1.331 204 F CB 0.211 39.119 39.000 -0.153 0.000 1.138 204 F HN 0.308 nan 8.300 nan 0.000 0.602 205 D N 2.523 122.600 120.400 -0.538 0.000 2.417 205 D HA -0.033 4.607 4.640 -0.000 0.000 0.250 205 D C 1.282 177.422 176.300 -0.267 0.000 1.166 205 D CA 0.325 54.102 54.000 -0.371 0.000 0.881 205 D CB 1.463 42.005 40.800 -0.429 0.000 1.164 205 D HN 0.684 nan 8.370 nan 0.000 0.467 206 T N 1.857 116.323 114.554 -0.147 0.000 2.759 206 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 206 T C 1.573 176.195 174.700 -0.130 0.000 1.042 206 T CA 1.751 63.785 62.100 -0.109 0.000 1.140 206 T CB -0.006 68.812 68.868 -0.083 0.000 0.864 206 T HN 0.588 nan 8.240 nan 0.000 0.455 207 E N 0.609 120.722 120.200 -0.145 0.000 2.267 207 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 207 E C 0.962 177.480 176.600 -0.136 0.000 0.998 207 E CA 0.727 57.050 56.400 -0.129 0.000 0.830 207 E CB -0.103 29.523 29.700 -0.122 0.000 0.751 207 E HN 0.480 nan 8.360 nan 0.000 0.491 211 A N 0.495 123.212 122.820 -0.172 0.000 2.601 211 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 211 A C -2.040 175.714 177.584 0.284 0.000 1.075 211 A CA -0.701 51.326 52.037 -0.017 0.000 0.671 211 A CB 1.294 20.243 19.000 -0.085 0.000 1.277 211 A HN 0.793 nan 8.150 nan 0.000 0.417 212 Y N -1.777 118.714 120.300 0.319 0.000 2.609 212 Y HA 0.678 5.228 4.550 -0.000 0.000 0.336 212 Y C -0.871 175.029 175.900 0.000 0.000 1.129 212 Y CA -1.578 56.642 58.100 0.199 0.000 1.040 212 Y CB 0.533 39.095 38.460 0.170 0.000 1.310 212 Y HN 0.536 nan 8.280 nan 0.000 0.460 213 V N 4.684 124.601 119.914 0.005 0.000 2.572 213 V HA 0.277 4.397 4.120 -0.000 0.000 0.291 213 V C 0.733 176.846 176.094 0.032 0.000 1.039 213 V CA -0.138 61.992 62.300 -0.283 0.000 1.055 213 V CB 0.059 31.679 31.823 -0.339 0.000 0.969 213 V HN 0.787 nan 8.190 nan 0.000 0.482 214 I N 2.719 123.268 120.570 -0.035 0.000 3.709 214 I HA 0.702 4.872 4.170 -0.000 0.000 0.274 214 I C -0.020 176.108 176.117 0.019 0.000 1.240 214 I CA -1.515 59.799 61.300 0.024 0.000 1.076 214 I CB 1.469 39.428 38.000 -0.067 0.000 1.389 214 I HN 0.335 nan 8.210 nan 0.000 0.529 215 R N 1.340 121.875 120.500 0.057 0.000 2.349 215 R HA 0.241 4.581 4.340 -0.000 0.000 0.299 215 R C 0.303 176.756 176.300 0.255 0.000 1.027 215 R CA -0.398 55.769 56.100 0.112 0.000 0.958 215 R CB 0.638 30.988 30.300 0.082 0.000 1.047 215 R HN 0.704 nan 8.270 nan 0.000 0.468 216 N N 1.030 119.865 118.700 0.225 0.000 2.585 216 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 216 N C 0.438 176.015 175.510 0.112 0.000 1.102 216 N CA 0.860 54.072 53.050 0.270 0.000 0.920 216 N CB -0.002 38.596 38.487 0.185 0.000 0.963 216 N HN 0.605 nan 8.380 nan 0.000 0.447 217 D N 0.019 120.479 120.400 0.100 0.000 2.340 217 D HA -0.115 4.525 4.640 -0.000 0.000 0.220 217 D C 1.306 177.596 176.300 -0.016 0.000 1.039 217 D CA -0.331 53.673 54.000 0.006 0.000 0.866 217 D CB -0.722 40.091 40.800 0.021 0.000 0.913 217 D HN 0.492 nan 8.370 nan 0.000 0.523 218 F N 0.479 120.387 119.950 -0.070 0.000 2.269 218 F HA 0.066 4.593 4.527 -0.000 0.000 0.301 218 F C 1.665 177.397 175.800 -0.113 0.000 1.082 218 F CA 0.450 58.376 58.000 -0.123 0.000 1.360 218 F CB -0.765 38.083 39.000 -0.255 0.000 1.041 218 F HN -0.097 nan 8.300 nan 0.000 0.512 219 L N 0.379 121.019 121.223 -0.971 0.000 2.362 219 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 219 L C 1.738 178.499 176.870 -0.182 0.000 1.134 219 L CA 0.821 55.269 54.840 -0.653 0.000 0.807 219 L CB -0.531 41.149 42.059 -0.631 0.000 0.927 219 L HN 0.129 nan 8.230 nan 0.000 0.447 220 K N -0.221 120.099 120.400 -0.132 0.000 2.353 220 K HA 0.192 4.512 4.320 -0.000 0.000 0.195 220 K C 0.441 177.047 176.600 0.011 0.000 1.031 220 K CA 0.159 56.420 56.287 -0.043 0.000 1.079 220 K CB 0.310 32.780 32.500 -0.049 0.000 0.857 220 K HN 0.240 nan 8.250 nan 0.000 0.535 221 K N 1.237 121.659 120.400 0.036 0.000 2.102 221 K HA 0.162 4.482 4.320 -0.000 0.000 0.244 221 K C 0.278 176.945 176.600 0.112 0.000 1.021 221 K CA -0.188 56.142 56.287 0.072 0.000 0.913 221 K CB 0.801 33.353 32.500 0.088 0.000 1.062 221 K HN -0.173 nan 8.250 nan 0.000 0.485 222 S N 1.259 117.020 115.700 0.102 0.000 2.531 222 S HA 0.094 4.564 4.470 -0.000 0.000 0.279 222 S C -1.796 172.910 174.600 0.177 0.000 1.305 222 S CA -1.513 56.758 58.200 0.117 0.000 1.058 222 S CB 0.565 63.820 63.200 0.092 0.000 0.899 222 S HN 0.290 nan 8.310 nan 0.000 0.493 223 P HA -0.141 nan 4.420 nan 0.000 0.218 223 P C 0.337 177.834 177.300 0.328 0.000 1.146 223 P CA 1.298 64.552 63.100 0.256 0.000 0.820 223 P CB -0.108 31.695 31.700 0.171 0.000 0.778 224 N N -2.130 116.734 118.700 0.273 0.000 2.268 224 N HA 0.009 4.749 4.740 -0.000 0.000 0.204 224 N C -0.260 175.430 175.510 0.300 0.000 1.124 224 N CA -0.130 53.132 53.050 0.354 0.000 0.838 224 N CB -0.571 38.050 38.487 0.223 0.000 0.994 224 N HN -0.064 nan 8.380 nan 0.000 0.489 225 D N 0.759 121.254 120.400 0.159 0.000 2.339 225 D HA 0.209 4.849 4.640 -0.000 0.000 0.241 225 D C -1.639 174.425 176.300 -0.393 0.000 1.183 225 D CA -2.472 51.500 54.000 -0.046 0.000 0.859 225 D CB 1.372 42.177 40.800 0.008 0.000 1.067 225 D HN -0.016 nan 8.370 nan 0.000 0.484 226 P HA -0.132 nan 4.420 nan 0.000 0.221 226 P C 1.078 178.058 177.300 -0.533 0.000 1.145 226 P CA 1.291 63.742 63.100 -1.083 0.000 0.795 226 P CB 0.042 31.405 31.700 -0.563 0.000 0.775 227 T N -4.136 110.248 114.554 -0.283 0.000 3.113 227 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 227 T C 1.678 176.319 174.700 -0.100 0.000 1.143 227 T CA 0.369 62.379 62.100 -0.151 0.000 1.090 227 T CB -1.177 67.639 68.868 -0.085 0.000 0.922 227 T HN 0.053 nan 8.240 nan 0.000 0.521 228 I N 1.910 122.423 120.570 -0.095 0.000 2.335 228 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 228 I C 2.307 178.382 176.117 -0.070 0.000 1.129 228 I CA 1.279 62.579 61.300 0.000 0.000 1.402 228 I CB -0.218 37.858 38.000 0.126 0.000 1.069 228 I HN 0.330 nan 8.210 nan 0.000 0.424 229 V N -2.011 117.845 119.914 -0.097 0.000 3.514 229 V HA 0.116 4.236 4.120 -0.000 0.000 0.301 229 V C 0.851 176.905 176.094 -0.067 0.000 1.346 229 V CA -0.313 61.868 62.300 -0.199 0.000 1.156 229 V CB -0.744 30.793 31.823 -0.476 0.000 1.029 229 V HN 0.309 nan 8.190 nan 0.000 0.428 230 Q N 2.156 121.925 119.800 -0.052 0.000 2.289 230 Q HA 0.177 4.517 4.340 -0.000 0.000 0.273 230 Q C 0.429 176.434 176.000 0.008 0.000 1.029 230 Q CA -0.271 55.508 55.803 -0.041 0.000 0.896 230 Q CB 0.577 29.280 28.738 -0.059 0.000 1.182 230 Q HN 0.672 nan 8.270 nan 0.000 0.385 231 R N 2.523 122.977 120.500 -0.077 0.000 2.538 231 R HA 0.121 4.461 4.340 -0.000 0.000 0.282 231 R C -0.519 175.755 176.300 -0.043 0.000 1.009 231 R CA 0.352 56.391 56.100 -0.103 0.000 1.063 231 R CB 0.367 30.420 30.300 -0.411 0.000 0.945 231 R HN 0.750 nan 8.270 nan 0.000 0.414 232 A N 5.243 128.066 122.820 0.005 0.000 2.587 232 A HA 0.046 4.366 4.320 -0.000 0.000 0.233 232 A C 0.698 178.270 177.584 -0.019 0.000 1.049 232 A CA -0.128 51.907 52.037 -0.003 0.000 0.754 232 A CB -0.174 18.826 19.000 0.000 0.000 0.977 232 A HN 0.791 nan 8.150 nan 0.000 0.509 233 L N 0.000 121.215 121.223 -0.013 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 233 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502