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 2fm8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQHLDIAELV RSALEVSGCD XXXXXXXXXX STIVLDLFAL PSICISVKDD DATA SEQUENCE DVWIWAQLGA DSMVVLQQRA YEILMTIMEG CHFARGGQLL LGEQNGELTL DATA SEQUENCE KALVHPDFLS DGEKFSTALN GFYNYLEVFS RSLMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 Q N -1.402 118.420 119.800 0.037 0.000 2.281 2 Q HA 0.240 4.580 4.340 -0.001 0.000 0.215 2 Q C 1.313 177.338 176.000 0.043 0.000 0.867 2 Q CA 0.739 56.558 55.803 0.028 0.000 0.940 2 Q CB 0.125 28.874 28.738 0.018 0.000 1.111 2 Q HN 0.715 nan 8.270 nan 0.000 0.513 3 H N -1.026 118.032 119.070 -0.019 0.000 2.544 3 H HA 0.137 4.693 4.556 0.000 0.000 0.269 3 H C -0.084 175.228 175.328 -0.027 0.000 0.970 3 H CA -0.097 55.940 56.048 -0.020 0.000 1.219 3 H CB 0.471 30.223 29.762 -0.018 0.000 1.421 3 H HN 0.175 nan 8.280 nan 0.000 0.555 4 L N 1.965 123.249 121.223 0.102 0.000 2.477 4 L HA 0.096 4.436 4.340 -0.001 0.000 0.272 4 L C -0.734 176.131 176.870 -0.007 0.000 1.157 4 L CA 0.187 55.051 54.840 0.040 0.000 0.889 4 L CB 0.497 42.553 42.059 -0.005 0.000 1.158 4 L HN 0.166 nan 8.230 nan 0.000 0.473 5 D N 4.364 124.754 120.400 -0.016 0.000 2.427 5 D HA 0.096 4.736 4.640 -0.001 0.000 0.226 5 D C 0.853 177.114 176.300 -0.064 0.000 1.076 5 D CA -0.358 53.620 54.000 -0.038 0.000 0.849 5 D CB 0.946 41.726 40.800 -0.032 0.000 1.052 5 D HN 0.575 nan 8.370 nan 0.000 0.515 6 I N 4.351 124.878 120.570 -0.072 0.000 2.315 6 I HA -0.084 4.086 4.170 -0.001 0.000 0.248 6 I C 1.998 178.066 176.117 -0.081 0.000 1.117 6 I CA 1.394 62.625 61.300 -0.115 0.000 1.404 6 I CB -0.213 37.741 38.000 -0.077 0.000 1.071 6 I HN 0.516 nan 8.210 nan 0.000 0.419 7 A N -0.195 122.602 122.820 -0.037 0.000 1.883 7 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 7 A C 2.273 179.850 177.584 -0.012 0.000 1.186 7 A CA 1.841 53.870 52.037 -0.014 0.000 0.624 7 A CB -0.679 18.317 19.000 -0.007 0.000 0.822 7 A HN 0.442 nan 8.150 nan 0.000 0.444 8 E N -0.712 119.475 120.200 -0.021 0.000 2.152 8 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 8 E C 1.928 178.520 176.600 -0.014 0.000 0.983 8 E CA 0.807 57.201 56.400 -0.009 0.000 0.818 8 E CB -0.300 29.397 29.700 -0.005 0.000 0.758 8 E HN 0.490 nan 8.360 nan 0.000 0.467 9 L N 0.189 121.373 121.223 -0.066 0.000 2.093 9 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 9 L C 2.241 179.111 176.870 -0.001 0.000 1.085 9 L CA 1.091 55.866 54.840 -0.108 0.000 0.755 9 L CB -0.342 41.518 42.059 -0.332 0.000 0.904 9 L HN -0.096 nan 8.230 nan 0.000 0.435 10 V N -0.349 119.577 119.914 0.020 0.000 2.307 10 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 10 V C 2.695 178.864 176.094 0.124 0.000 1.045 10 V CA 1.808 64.206 62.300 0.163 0.000 1.024 10 V CB -0.649 31.252 31.823 0.129 0.000 0.651 10 V HN 0.422 nan 8.190 nan 0.000 0.449 11 R N -0.161 120.381 120.500 0.070 0.000 2.083 11 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 11 R C 2.703 179.043 176.300 0.067 0.000 1.137 11 R CA 1.812 57.947 56.100 0.058 0.000 0.951 11 R CB -0.728 29.594 30.300 0.036 0.000 0.851 11 R HN 0.471 nan 8.270 nan 0.000 0.434 12 S N 0.225 115.965 115.700 0.066 0.000 2.359 12 S HA -0.185 4.285 4.470 -0.001 0.000 0.224 12 S C 2.031 176.690 174.600 0.098 0.000 1.035 12 S CA 1.424 59.666 58.200 0.071 0.000 1.018 12 S CB -0.157 63.081 63.200 0.063 0.000 0.876 12 S HN 0.479 nan 8.310 nan 0.000 0.448 13 A N 1.340 124.250 122.820 0.150 0.000 1.933 13 A HA 0.039 4.359 4.320 -0.001 0.000 0.218 13 A C 2.199 179.851 177.584 0.114 0.000 1.175 13 A CA 1.364 53.503 52.037 0.170 0.000 0.628 13 A CB -0.717 18.458 19.000 0.291 0.000 0.814 13 A HN 0.572 nan 8.150 nan 0.000 0.444 14 L N -0.861 120.426 121.223 0.106 0.000 2.017 14 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 14 L C 2.622 179.527 176.870 0.059 0.000 1.073 14 L CA 1.813 56.700 54.840 0.078 0.000 0.745 14 L CB -0.849 41.255 42.059 0.074 0.000 0.894 14 L HN 0.481 nan 8.230 nan 0.000 0.432 15 E N -0.296 119.937 120.200 0.056 0.000 2.070 15 E HA -0.247 4.103 4.350 -0.001 0.000 0.197 15 E C 2.153 178.777 176.600 0.041 0.000 1.004 15 E CA 1.392 57.818 56.400 0.043 0.000 0.805 15 E CB -0.169 29.554 29.700 0.040 0.000 0.744 15 E HN 0.186 nan 8.360 nan 0.000 0.451 16 V N 0.445 120.389 119.914 0.049 0.000 3.380 16 V HA -0.097 4.023 4.120 -0.001 0.000 0.268 16 V C 1.355 177.474 176.094 0.042 0.000 1.168 16 V CA 1.235 63.563 62.300 0.046 0.000 1.156 16 V CB 0.086 31.942 31.823 0.055 0.000 0.785 16 V HN 0.144 nan 8.190 nan 0.000 0.487 17 S N -0.042 115.685 115.700 0.044 0.000 2.556 17 S HA 0.310 4.780 4.470 -0.001 0.000 0.216 17 S C 1.406 176.023 174.600 0.028 0.000 0.970 17 S CA 0.598 58.821 58.200 0.037 0.000 0.912 17 S CB 0.606 63.831 63.200 0.041 0.000 0.790 17 S HN 0.893 nan 8.310 nan 0.000 0.504 18 G N 0.823 109.639 108.800 0.027 0.000 2.136 18 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 18 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 18 G C 0.216 175.127 174.900 0.019 0.000 0.989 18 G CA 0.030 45.142 45.100 0.020 0.000 0.682 18 G HN 0.539 nan 8.290 nan 0.000 0.522 19 C N -0.564 118.751 119.300 0.026 0.000 2.352 19 C HA 0.766 5.225 4.460 -0.001 0.000 0.387 19 C C 0.935 175.939 174.990 0.023 0.000 1.294 19 C CA -0.437 58.596 59.018 0.025 0.000 2.137 19 C CB 1.434 29.196 27.740 0.037 0.000 2.146 19 C HN 0.599 nan 8.230 nan 0.000 0.559 32 T N 2.731 117.333 114.554 0.080 0.000 2.830 32 T HA 0.041 4.391 4.350 -0.001 0.000 0.282 32 T C 0.316 175.027 174.700 0.017 0.000 1.024 32 T CA 0.712 62.864 62.100 0.087 0.000 1.144 32 T CB -0.404 68.540 68.868 0.126 0.000 1.035 32 T HN 0.383 nan 8.240 nan 0.000 0.507 33 I N 3.353 123.918 120.570 -0.008 0.000 2.325 33 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 33 I C 0.120 176.179 176.117 -0.096 0.000 1.019 33 I CA -0.665 60.616 61.300 -0.031 0.000 1.302 33 I CB 1.166 39.163 38.000 -0.005 0.000 1.401 33 I HN 0.287 nan 8.210 nan 0.000 0.485 34 V N 7.868 127.735 119.914 -0.079 0.000 2.334 34 V HA 0.158 4.278 4.120 -0.001 0.000 0.267 34 V C -0.036 176.027 176.094 -0.050 0.000 1.040 34 V CA -0.469 61.771 62.300 -0.101 0.000 0.866 34 V CB 1.192 32.969 31.823 -0.077 0.000 1.019 34 V HN 0.376 nan 8.190 nan 0.000 0.468 35 L N 5.173 126.365 121.223 -0.052 0.000 2.259 35 L HA 0.518 4.858 4.340 -0.001 0.000 0.288 35 L C -0.296 176.602 176.870 0.047 0.000 1.051 35 L CA 0.267 55.116 54.840 0.016 0.000 0.824 35 L CB 0.881 42.962 42.059 0.038 0.000 1.206 35 L HN 0.604 nan 8.230 nan 0.000 0.429 36 D N 4.908 125.335 120.400 0.045 0.000 2.464 36 D HA 0.384 5.023 4.640 -0.001 0.000 0.243 36 D C -0.864 175.473 176.300 0.061 0.000 1.104 36 D CA -0.148 53.884 54.000 0.052 0.000 0.883 36 D CB 0.499 41.317 40.800 0.030 0.000 1.050 36 D HN 0.365 nan 8.370 nan 0.000 0.524 37 L N 2.179 123.441 121.223 0.066 0.000 2.332 37 L HA 0.508 4.848 4.340 -0.001 0.000 0.269 37 L C 0.419 177.327 176.870 0.063 0.000 1.016 37 L CA -1.465 53.415 54.840 0.068 0.000 0.809 37 L CB 0.984 43.069 42.059 0.045 0.000 1.280 37 L HN 0.272 nan 8.230 nan 0.000 0.447 38 F N 2.305 122.235 119.950 -0.034 0.000 2.608 38 F HA 0.246 4.773 4.527 -0.001 0.000 0.380 38 F C 1.048 176.811 175.800 -0.061 0.000 1.083 38 F CA 0.349 58.327 58.000 -0.038 0.000 1.266 38 F CB 0.357 39.337 39.000 -0.032 0.000 1.076 38 F HN 0.673 nan 8.300 nan 0.000 0.574 39 A N 4.567 126.830 122.820 -0.929 0.000 2.829 39 A HA -0.242 4.078 4.320 -0.001 0.000 0.267 39 A C -0.454 176.901 177.584 -0.382 0.000 1.370 39 A CA 1.405 52.979 52.037 -0.771 0.000 0.900 39 A CB -2.487 15.931 19.000 -0.969 0.000 1.044 39 A HN 0.725 nan 8.150 nan 0.000 0.691 40 L N -0.163 120.897 121.223 -0.272 0.000 2.370 40 L HA 0.608 4.948 4.340 -0.001 0.000 0.266 40 L C -2.034 174.808 176.870 -0.046 0.000 1.002 40 L CA -2.451 52.257 54.840 -0.219 0.000 0.818 40 L CB 2.022 43.827 42.059 -0.422 0.000 1.325 40 L HN 0.126 nan 8.230 nan 0.000 0.418 41 P HA 0.121 nan 4.420 nan 0.000 0.274 41 P C -0.688 176.709 177.300 0.161 0.000 1.237 41 P CA -0.385 62.779 63.100 0.107 0.000 0.793 41 P CB 0.817 32.598 31.700 0.135 0.000 0.977 42 S N 0.905 116.657 115.700 0.086 0.000 2.533 42 S HA 0.337 4.806 4.470 -0.001 0.000 0.282 42 S C 0.690 175.300 174.600 0.017 0.000 1.304 42 S CA -0.295 57.935 58.200 0.050 0.000 1.063 42 S CB -0.549 62.653 63.200 0.003 0.000 0.881 42 S HN 0.410 nan 8.310 nan 0.000 0.493 43 I N -1.071 119.471 120.570 -0.048 0.000 3.042 43 I HA 0.760 4.930 4.170 -0.001 0.000 0.310 43 I C -1.084 174.805 176.117 -0.380 0.000 1.117 43 I CA -0.990 60.180 61.300 -0.217 0.000 1.003 43 I CB 1.882 39.723 38.000 -0.265 0.000 1.228 43 I HN 0.410 nan 8.210 nan 0.000 0.443 44 C N 3.799 122.677 119.300 -0.703 0.000 2.456 44 C HA 0.737 5.197 4.460 -0.001 0.000 0.325 44 C C -0.156 174.394 174.990 -0.734 0.000 1.217 44 C CA -0.387 58.078 59.018 -0.922 0.000 1.687 44 C CB 0.888 27.524 27.740 -1.840 0.000 2.270 44 C HN 0.573 nan 8.230 nan 0.000 0.499 45 I N 3.166 123.524 120.570 -0.353 0.000 2.447 45 I HA 0.548 4.717 4.170 -0.001 0.000 0.287 45 I C 0.022 176.212 176.117 0.122 0.000 1.023 45 I CA 0.343 61.628 61.300 -0.025 0.000 1.083 45 I CB 1.663 39.697 38.000 0.058 0.000 1.245 45 I HN 0.767 nan 8.210 nan 0.000 0.434 46 S N 5.055 120.970 115.700 0.358 0.000 2.564 46 S HA 0.779 5.249 4.470 -0.001 0.000 0.274 46 S C -1.059 173.729 174.600 0.314 0.000 1.124 46 S CA -0.753 57.654 58.200 0.345 0.000 0.869 46 S CB 2.051 65.547 63.200 0.493 0.000 1.105 46 S HN 0.221 nan 8.310 nan 0.000 0.472 47 V N 2.152 122.187 119.914 0.202 0.000 2.394 47 V HA 0.622 4.741 4.120 -0.001 0.000 0.282 47 V C -0.096 176.100 176.094 0.170 0.000 1.031 47 V CA -0.443 61.954 62.300 0.162 0.000 0.881 47 V CB 1.265 33.134 31.823 0.077 0.000 0.982 47 V HN 0.937 nan 8.190 nan 0.000 0.451 48 K N 3.175 123.700 120.400 0.209 0.000 2.578 48 K HA 0.302 4.621 4.320 -0.001 0.000 0.250 48 K C -0.810 175.870 176.600 0.133 0.000 0.955 48 K CA -0.532 55.852 56.287 0.162 0.000 0.825 48 K CB 1.065 33.667 32.500 0.170 0.000 1.151 48 K HN 0.775 nan 8.250 nan 0.000 0.432 49 D N 4.020 124.465 120.400 0.076 0.000 2.708 49 D HA -0.200 4.440 4.640 -0.001 0.000 0.236 49 D C -0.547 175.775 176.300 0.036 0.000 1.146 49 D CA 1.563 55.593 54.000 0.051 0.000 0.662 49 D CB -0.499 40.333 40.800 0.054 0.000 1.059 49 D HN 0.915 nan 8.370 nan 0.000 0.428 50 D N -1.742 118.675 120.400 0.029 0.000 2.792 50 D HA -0.146 4.493 4.640 -0.001 0.000 0.192 50 D C -0.187 176.103 176.300 -0.018 0.000 1.007 50 D CA 1.287 55.289 54.000 0.004 0.000 1.020 50 D CB -0.735 40.061 40.800 -0.007 0.000 1.089 50 D HN 0.424 nan 8.370 nan 0.000 0.438 51 D N 0.386 120.785 120.400 -0.002 0.000 2.210 51 D HA 0.400 5.040 4.640 -0.001 0.000 0.249 51 D C 0.292 176.557 176.300 -0.060 0.000 1.078 51 D CA -0.257 53.686 54.000 -0.095 0.000 0.875 51 D CB 1.859 42.581 40.800 -0.129 0.000 1.175 51 D HN -0.164 nan 8.370 nan 0.000 0.440 52 V N 2.943 122.774 119.914 -0.138 0.000 2.370 52 V HA 0.321 4.441 4.120 -0.001 0.000 0.279 52 V C -0.586 175.462 176.094 -0.077 0.000 1.029 52 V CA -0.707 61.587 62.300 -0.011 0.000 0.870 52 V CB 0.850 32.685 31.823 0.019 0.000 0.984 52 V HN 0.434 nan 8.190 nan 0.000 0.451 53 W N 4.918 126.307 121.300 0.148 0.000 2.606 53 W HA 0.763 5.422 4.660 -0.002 0.000 0.332 53 W C -0.367 176.285 176.519 0.221 0.000 1.052 53 W CA -0.481 56.974 57.345 0.182 0.000 1.223 53 W CB 1.500 31.062 29.460 0.170 0.000 1.383 53 W HN 0.343 nan 8.180 nan 0.000 0.524 54 I N 3.084 123.859 120.570 0.342 0.000 2.433 54 I HA 0.566 4.735 4.170 -0.001 0.000 0.292 54 I C -0.779 175.273 176.117 -0.109 0.000 1.001 54 I CA -0.778 60.465 61.300 -0.096 0.000 1.119 54 I CB 0.994 38.660 38.000 -0.558 0.000 1.289 54 I HN 0.609 nan 8.210 nan 0.000 0.438 55 W N 5.423 126.444 121.300 -0.466 0.000 3.005 55 W HA 0.876 5.535 4.660 -0.002 0.000 0.343 55 W C -2.029 174.469 176.519 -0.035 0.000 1.243 55 W CA -0.939 56.304 57.345 -0.169 0.000 1.186 55 W CB 1.055 30.504 29.460 -0.020 0.000 1.453 55 W HN 0.635 nan 8.180 nan 0.000 0.575 56 A N 1.245 124.244 122.820 0.297 0.000 2.589 56 A HA 0.577 4.896 4.320 -0.001 0.000 0.296 56 A C -1.296 176.431 177.584 0.238 0.000 1.062 56 A CA -0.998 51.123 52.037 0.140 0.000 0.686 56 A CB 1.714 20.858 19.000 0.241 0.000 1.282 56 A HN 0.744 nan 8.150 nan 0.000 0.404 57 Q N 0.196 120.088 119.800 0.154 0.000 2.306 57 Q HA 0.502 4.842 4.340 -0.001 0.000 0.241 57 Q C -0.032 176.030 176.000 0.103 0.000 0.948 57 Q CA -0.164 55.720 55.803 0.135 0.000 0.886 57 Q CB 1.085 29.886 28.738 0.104 0.000 1.227 57 Q HN 0.651 nan 8.270 nan 0.000 0.457 58 L N 0.674 121.949 121.223 0.086 0.000 2.808 58 L HA 0.376 4.715 4.340 -0.001 0.000 0.246 58 L C 0.448 177.356 176.870 0.062 0.000 1.153 58 L CA -0.080 54.806 54.840 0.077 0.000 0.956 58 L CB 0.551 42.657 42.059 0.078 0.000 1.270 58 L HN 0.871 nan 8.230 nan 0.000 0.528 59 G N -1.197 107.636 108.800 0.054 0.000 2.406 59 G HA2 0.074 4.033 3.960 -0.001 0.000 0.680 59 G HA3 0.074 4.033 3.960 -0.001 0.000 0.680 59 G C 0.379 175.301 174.900 0.037 0.000 1.338 59 G CA -0.392 44.734 45.100 0.043 0.000 0.941 59 G HN -0.070 nan 8.290 nan 0.000 0.633 60 A N -0.083 122.755 122.820 0.030 0.000 1.917 60 A HA 0.026 4.345 4.320 -0.001 0.000 0.219 60 A C 1.815 179.413 177.584 0.024 0.000 1.182 60 A CA 2.844 54.896 52.037 0.025 0.000 0.633 60 A CB -0.346 18.666 19.000 0.021 0.000 0.819 60 A HN 1.698 nan 8.150 nan 0.000 0.448 61 D N -1.220 119.196 120.400 0.025 0.000 2.501 61 D HA 0.065 4.704 4.640 -0.001 0.000 0.226 61 D C 1.271 177.588 176.300 0.029 0.000 1.198 61 D CA 0.770 54.784 54.000 0.024 0.000 0.830 61 D CB -0.700 40.112 40.800 0.021 0.000 1.014 61 D HN 0.384 nan 8.370 nan 0.000 0.496 62 S N -0.156 115.564 115.700 0.034 0.000 2.399 62 S HA -0.160 4.309 4.470 -0.001 0.000 0.231 62 S C 1.788 176.410 174.600 0.037 0.000 1.022 62 S CA 0.416 58.641 58.200 0.041 0.000 0.983 62 S CB -0.352 62.877 63.200 0.049 0.000 0.803 62 S HN 0.091 nan 8.310 nan 0.000 0.480 63 M N 1.334 120.952 119.600 0.029 0.000 2.296 63 M HA 0.093 4.573 4.480 -0.001 0.000 0.265 63 M C 2.128 178.442 176.300 0.024 0.000 1.064 63 M CA 0.688 56.002 55.300 0.024 0.000 1.109 63 M CB -1.278 31.332 32.600 0.017 0.000 1.396 63 M HN 0.275 nan 8.290 nan 0.000 0.430 64 V N -0.787 119.141 119.914 0.024 0.000 2.407 64 V HA -0.132 3.988 4.120 -0.001 0.000 0.245 64 V C 2.480 178.590 176.094 0.027 0.000 1.041 64 V CA 1.044 63.357 62.300 0.023 0.000 1.040 64 V CB -0.612 31.223 31.823 0.020 0.000 0.671 64 V HN 0.181 nan 8.190 nan 0.000 0.455 65 V N 0.029 119.962 119.914 0.032 0.000 2.548 65 V HA -0.183 3.937 4.120 -0.001 0.000 0.249 65 V C 2.363 178.483 176.094 0.044 0.000 1.055 65 V CA 1.558 63.880 62.300 0.036 0.000 1.065 65 V CB -0.539 31.307 31.823 0.038 0.000 0.681 65 V HN 0.501 nan 8.190 nan 0.000 0.462 66 L N 0.491 121.742 121.223 0.047 0.000 1.990 66 L HA -0.274 4.065 4.340 -0.001 0.000 0.213 66 L C 2.558 179.457 176.870 0.048 0.000 1.072 66 L CA 2.569 57.440 54.840 0.051 0.000 0.755 66 L CB -0.755 41.330 42.059 0.043 0.000 0.889 66 L HN 0.430 nan 8.230 nan 0.000 0.432 67 Q N -1.024 118.799 119.800 0.038 0.000 2.096 67 Q HA -0.309 4.031 4.340 -0.001 0.000 0.204 67 Q C 2.362 178.386 176.000 0.040 0.000 0.982 67 Q CA 2.214 58.038 55.803 0.036 0.000 0.850 67 Q CB -0.306 28.448 28.738 0.026 0.000 0.901 67 Q HN 0.746 nan 8.270 nan 0.000 0.422 68 Q N -0.167 119.655 119.800 0.037 0.000 2.167 68 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 68 Q C 0.613 176.642 176.000 0.049 0.000 0.970 68 Q CA 1.116 56.941 55.803 0.037 0.000 0.855 68 Q CB 0.303 29.059 28.738 0.030 0.000 0.911 68 Q HN 0.276 nan 8.270 nan 0.000 0.438 69 R N -1.246 119.288 120.500 0.058 0.000 2.659 69 R HA 0.316 4.655 4.340 -0.001 0.000 0.418 69 R C 1.114 177.466 176.300 0.086 0.000 1.076 69 R CA 0.319 56.462 56.100 0.071 0.000 1.093 69 R CB 0.756 31.089 30.300 0.055 0.000 1.400 69 R HN 0.113 nan 8.270 nan 0.000 0.583 70 A N 0.805 123.680 122.820 0.091 0.000 1.892 70 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 70 A C 1.807 179.457 177.584 0.110 0.000 1.188 70 A CA 1.448 53.540 52.037 0.093 0.000 0.631 70 A CB -0.510 18.542 19.000 0.086 0.000 0.822 70 A HN 0.516 nan 8.150 nan 0.000 0.447 71 Y N 0.963 121.277 120.300 0.023 0.000 2.114 71 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 71 Y C 2.258 178.169 175.900 0.018 0.000 1.143 71 Y CA 2.416 60.528 58.100 0.019 0.000 1.135 71 Y CB -0.503 37.964 38.460 0.011 0.000 0.980 71 Y HN 0.452 nan 8.280 nan 0.000 0.499 72 E N 0.430 120.647 120.200 0.029 0.000 2.085 72 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 72 E C 2.201 178.739 176.600 -0.104 0.000 0.994 72 E CA 2.082 58.443 56.400 -0.065 0.000 0.801 72 E CB -0.413 29.306 29.700 0.031 0.000 0.743 72 E HN 0.576 nan 8.360 nan 0.000 0.453 73 I N 0.103 120.663 120.570 -0.018 0.000 2.252 73 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 73 I C 2.181 178.337 176.117 0.065 0.000 1.102 73 I CA 0.436 61.772 61.300 0.059 0.000 1.385 73 I CB -0.112 37.971 38.000 0.139 0.000 1.064 73 I HN 0.132 nan 8.210 nan 0.000 0.414 74 L N 0.289 121.506 121.223 -0.011 0.000 2.046 74 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 74 L C 2.372 179.178 176.870 -0.106 0.000 1.077 74 L CA 1.903 56.720 54.840 -0.038 0.000 0.747 74 L CB -0.507 41.521 42.059 -0.051 0.000 0.896 74 L HN 0.147 nan 8.230 nan 0.000 0.432 75 M N -1.150 118.299 119.600 -0.251 0.000 2.149 75 M HA -0.158 4.322 4.480 -0.001 0.000 0.261 75 M C 2.134 178.356 176.300 -0.129 0.000 1.064 75 M CA 1.893 57.041 55.300 -0.253 0.000 1.102 75 M CB -1.778 30.584 32.600 -0.397 0.000 1.369 75 M HN 0.281 nan 8.290 nan 0.000 0.408 76 T N 0.959 115.446 114.554 -0.111 0.000 2.777 76 T HA -0.012 4.337 4.350 -0.001 0.000 0.266 76 T C 2.000 176.736 174.700 0.061 0.000 1.040 76 T CA 1.005 63.044 62.100 -0.101 0.000 1.141 76 T CB -0.187 68.477 68.868 -0.339 0.000 0.868 76 T HN 0.286 nan 8.240 nan 0.000 0.444 77 I N 1.082 121.758 120.570 0.178 0.000 2.208 77 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 77 I C 2.362 178.497 176.117 0.029 0.000 1.097 77 I CA 1.444 62.839 61.300 0.158 0.000 1.363 77 I CB -0.343 37.718 38.000 0.102 0.000 1.051 77 I HN 0.255 nan 8.210 nan 0.000 0.413 78 M N -0.285 119.313 119.600 -0.003 0.000 2.549 78 M HA -0.128 4.352 4.480 -0.001 0.000 0.260 78 M C 1.600 177.888 176.300 -0.020 0.000 1.076 78 M CA 0.991 56.278 55.300 -0.022 0.000 1.090 78 M CB -0.226 32.352 32.600 -0.036 0.000 1.418 78 M HN 0.127 nan 8.290 nan 0.000 0.486 79 E N 0.640 120.832 120.200 -0.013 0.000 2.418 79 E HA 0.113 4.462 4.350 -0.001 0.000 0.197 79 E C 1.136 177.727 176.600 -0.014 0.000 1.026 79 E CA 0.661 57.058 56.400 -0.004 0.000 0.862 79 E CB -0.079 29.625 29.700 0.007 0.000 0.799 79 E HN 0.542 nan 8.360 nan 0.000 0.518 80 G N 0.238 109.006 108.800 -0.054 0.000 2.710 80 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.668 80 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.668 80 G C -0.738 173.983 174.900 -0.298 0.000 1.320 80 G CA -0.499 44.525 45.100 -0.127 0.000 0.860 80 G HN 0.314 nan 8.290 nan 0.000 0.538 81 C N 0.473 119.530 119.300 -0.405 0.000 2.833 81 C HA 0.678 5.138 4.460 -0.001 0.000 0.383 81 C C 1.343 176.030 174.990 -0.505 0.000 1.058 81 C CA -0.470 58.120 59.018 -0.712 0.000 1.259 81 C CB -0.301 26.803 27.740 -1.059 0.000 1.726 81 C HN 0.889 nan 8.230 nan 0.000 0.484 82 H N 3.787 122.702 119.070 -0.259 0.000 2.456 82 H HA -0.038 4.518 4.556 -0.001 0.000 0.296 82 H C 1.418 176.644 175.328 -0.170 0.000 1.079 82 H CA 2.229 58.213 56.048 -0.107 0.000 1.322 82 H CB -0.230 29.574 29.762 0.070 0.000 1.388 82 H HN 0.890 nan 8.280 nan 0.000 0.538 83 F N -0.230 119.577 119.950 -0.238 0.000 2.765 83 F HA 0.590 5.116 4.527 -0.001 0.000 0.302 83 F C 1.031 176.704 175.800 -0.211 0.000 1.111 83 F CA -0.610 57.007 58.000 -0.638 0.000 1.359 83 F CB -0.108 38.204 39.000 -1.148 0.000 1.097 83 F HN -0.023 nan 8.300 nan 0.000 0.577 84 A N 1.650 124.235 122.820 -0.391 0.000 2.304 84 A HA 0.480 4.799 4.320 -0.001 0.000 0.301 84 A C 0.359 177.939 177.584 -0.007 0.000 1.132 84 A CA -0.817 51.104 52.037 -0.193 0.000 0.819 84 A CB 0.457 19.253 19.000 -0.339 0.000 1.094 84 A HN 0.241 nan 8.150 nan 0.000 0.492 85 R N 0.614 121.133 120.500 0.032 0.000 2.538 85 R HA 0.201 4.540 4.340 -0.001 0.000 0.282 85 R C 1.318 177.622 176.300 0.007 0.000 1.009 85 R CA 1.477 57.616 56.100 0.064 0.000 1.063 85 R CB -0.059 30.206 30.300 -0.059 0.000 0.945 85 R HN 1.708 nan 8.270 nan 0.000 0.414 86 G N 1.275 110.101 108.800 0.043 0.000 2.205 86 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.261 86 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.261 86 G C 0.791 175.681 174.900 -0.017 0.000 0.980 86 G CA 0.470 45.574 45.100 0.007 0.000 0.632 86 G HN 1.198 nan 8.290 nan 0.000 0.533 87 G N -1.108 107.671 108.800 -0.035 0.000 2.143 87 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.248 87 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.248 87 G C -0.038 174.784 174.900 -0.130 0.000 0.991 87 G CA 1.524 46.586 45.100 -0.063 0.000 0.689 87 G HN 1.552 nan 8.290 nan 0.000 0.522 88 Q N -0.949 118.757 119.800 -0.156 0.000 2.309 88 Q HA 0.634 4.973 4.340 -0.001 0.000 0.273 88 Q C 0.063 175.946 176.000 -0.195 0.000 1.040 88 Q CA -0.932 54.768 55.803 -0.171 0.000 0.834 88 Q CB 1.499 30.181 28.738 -0.093 0.000 1.345 88 Q HN 0.273 nan 8.270 nan 0.000 0.414 89 L N 3.146 124.218 121.223 -0.251 0.000 2.452 89 L HA 0.339 4.679 4.340 -0.001 0.000 0.267 89 L C -0.392 176.410 176.870 -0.113 0.000 1.188 89 L CA -0.035 54.684 54.840 -0.201 0.000 0.821 89 L CB 0.319 42.197 42.059 -0.302 0.000 1.102 89 L HN 0.465 nan 8.230 nan 0.000 0.470 90 L N 2.758 123.957 121.223 -0.038 0.000 2.333 90 L HA 0.552 4.892 4.340 -0.001 0.000 0.269 90 L C -0.622 176.215 176.870 -0.055 0.000 1.010 90 L CA -0.695 54.139 54.840 -0.010 0.000 0.818 90 L CB 1.734 43.850 42.059 0.095 0.000 1.306 90 L HN 0.399 nan 8.230 nan 0.000 0.430 91 L N 1.195 122.378 121.223 -0.066 0.000 2.295 91 L HA 0.744 5.084 4.340 -0.001 0.000 0.285 91 L C 0.388 177.219 176.870 -0.065 0.000 1.035 91 L CA -0.232 54.563 54.840 -0.075 0.000 0.806 91 L CB 1.630 43.648 42.059 -0.067 0.000 1.214 91 L HN 0.766 nan 8.230 nan 0.000 0.426 92 G N 1.791 110.546 108.800 -0.074 0.000 3.176 92 G HA2 0.595 4.555 3.960 -0.001 0.000 0.272 92 G HA3 0.595 4.555 3.960 -0.001 0.000 0.272 92 G C -1.760 173.096 174.900 -0.073 0.000 1.349 92 G CA -0.256 44.780 45.100 -0.107 0.000 0.953 92 G HN 0.527 nan 8.290 nan 0.000 0.559 93 E N -0.841 119.305 120.200 -0.090 0.000 2.291 93 E HA 0.500 4.850 4.350 -0.001 0.000 0.276 93 E C -1.436 175.131 176.600 -0.056 0.000 0.896 93 E CA -0.551 55.819 56.400 -0.050 0.000 0.774 93 E CB 2.049 31.725 29.700 -0.040 0.000 1.227 93 E HN 0.480 nan 8.360 nan 0.000 0.413 94 Q N 3.868 123.661 119.800 -0.011 0.000 2.289 94 Q HA 0.319 4.659 4.340 -0.001 0.000 0.270 94 Q C -0.905 175.112 176.000 0.029 0.000 1.038 94 Q CA -0.535 55.271 55.803 0.005 0.000 0.812 94 Q CB 1.040 29.807 28.738 0.048 0.000 1.300 94 Q HN 0.694 nan 8.270 nan 0.000 0.427 95 N N 2.531 121.242 118.700 0.018 0.000 2.708 95 N HA -0.248 4.491 4.740 -0.001 0.000 0.249 95 N C 0.470 175.991 175.510 0.018 0.000 1.097 95 N CA 1.654 54.717 53.050 0.021 0.000 0.710 95 N CB -1.300 37.207 38.487 0.033 0.000 1.032 95 N HN 1.138 nan 8.380 nan 0.000 0.551 96 G N -1.057 107.749 108.800 0.011 0.000 2.162 96 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 96 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 96 G C -0.201 174.709 174.900 0.017 0.000 0.976 96 G CA 0.767 45.873 45.100 0.010 0.000 0.655 96 G HN 0.584 nan 8.290 nan 0.000 0.533 97 E N -0.542 119.672 120.200 0.024 0.000 2.207 97 E HA 0.581 4.931 4.350 -0.001 0.000 0.270 97 E C -0.129 176.491 176.600 0.033 0.000 0.927 97 E CA -1.194 55.226 56.400 0.033 0.000 0.799 97 E CB 2.123 31.851 29.700 0.046 0.000 1.172 97 E HN 0.148 nan 8.360 nan 0.000 0.404 98 L N 2.448 123.690 121.223 0.033 0.000 2.490 98 L HA 0.078 4.418 4.340 -0.001 0.000 0.274 98 L C -0.086 176.813 176.870 0.047 0.000 1.201 98 L CA 0.735 55.591 54.840 0.028 0.000 0.869 98 L CB 0.484 42.561 42.059 0.030 0.000 1.123 98 L HN 0.633 nan 8.230 nan 0.000 0.484 99 T N 3.121 117.698 114.554 0.038 0.000 2.885 99 T HA 0.592 4.941 4.350 -0.001 0.000 0.285 99 T C -0.621 174.108 174.700 0.048 0.000 1.019 99 T CA -0.900 61.258 62.100 0.097 0.000 1.010 99 T CB 1.447 70.397 68.868 0.136 0.000 1.022 99 T HN 0.567 nan 8.240 nan 0.000 0.466 100 L N 2.139 123.424 121.223 0.103 0.000 2.282 100 L HA 0.629 4.969 4.340 -0.001 0.000 0.288 100 L C -0.621 176.443 176.870 0.323 0.000 1.033 100 L CA -0.226 54.632 54.840 0.031 0.000 0.807 100 L CB 0.767 42.741 42.059 -0.142 0.000 1.209 100 L HN 0.758 nan 8.230 nan 0.000 0.423 101 K N 4.698 125.255 120.400 0.262 0.000 2.427 101 K HA 0.851 5.171 4.320 -0.001 0.000 0.252 101 K C -1.323 175.527 176.600 0.416 0.000 0.931 101 K CA -0.851 55.684 56.287 0.414 0.000 0.793 101 K CB 2.107 34.762 32.500 0.259 0.000 1.211 101 K HN 0.608 nan 8.250 nan 0.000 0.426 102 A N 2.641 125.745 122.820 0.473 0.000 2.319 102 A HA 0.413 4.732 4.320 -0.001 0.000 0.310 102 A C -1.155 176.506 177.584 0.128 0.000 1.152 102 A CA -0.710 51.494 52.037 0.279 0.000 0.783 102 A CB 0.622 19.862 19.000 0.399 0.000 1.184 102 A HN 0.618 nan 8.150 nan 0.000 0.474 103 L N 4.512 125.593 121.223 -0.237 0.000 2.342 103 L HA 0.379 4.719 4.340 -0.001 0.000 0.285 103 L C -0.253 176.465 176.870 -0.252 0.000 1.095 103 L CA 0.164 54.584 54.840 -0.700 0.000 0.843 103 L CB 0.591 42.089 42.059 -0.935 0.000 1.201 103 L HN 0.431 nan 8.230 nan 0.000 0.445 104 V N 5.788 125.630 119.914 -0.120 0.000 2.479 104 V HA 0.037 4.157 4.120 -0.001 0.000 0.281 104 V C 0.752 176.912 176.094 0.111 0.000 1.031 104 V CA -0.473 61.898 62.300 0.118 0.000 1.038 104 V CB 0.105 32.081 31.823 0.255 0.000 0.981 104 V HN 0.675 nan 8.190 nan 0.000 0.478 105 H N 8.291 127.457 119.070 0.160 0.000 2.928 105 H HA 0.070 4.626 4.556 -0.001 0.000 0.338 105 H C -1.694 173.777 175.328 0.237 0.000 1.047 105 H CA -1.422 54.740 56.048 0.189 0.000 1.435 105 H CB 1.753 31.677 29.762 0.269 0.000 1.428 105 H HN 0.390 nan 8.280 nan 0.000 0.590 106 P HA -0.135 nan 4.420 nan 0.000 0.219 106 P C 0.850 178.248 177.300 0.163 0.000 1.146 106 P CA 1.091 64.187 63.100 -0.008 0.000 0.808 106 P CB 0.330 31.938 31.700 -0.154 0.000 0.779 107 D N -1.545 119.089 120.400 0.389 0.000 2.265 107 D HA -0.125 4.514 4.640 -0.001 0.000 0.208 107 D C 0.926 177.132 176.300 -0.156 0.000 0.977 107 D CA 1.061 55.115 54.000 0.090 0.000 0.871 107 D CB -0.597 40.178 40.800 -0.042 0.000 0.925 107 D HN 0.298 nan 8.370 nan 0.000 0.485 108 F N -0.497 119.593 119.950 0.234 0.000 2.641 108 F HA 0.273 4.799 4.527 -0.001 0.000 0.302 108 F C 1.499 177.457 175.800 0.263 0.000 1.098 108 F CA -0.030 58.107 58.000 0.228 0.000 1.318 108 F CB 0.308 39.458 39.000 0.249 0.000 1.035 108 F HN -0.142 nan 8.300 nan 0.000 0.551 109 L N -0.888 120.489 121.223 0.256 0.000 2.906 109 L HA 0.107 4.447 4.340 -0.001 0.000 0.255 109 L C 2.041 178.935 176.870 0.040 0.000 1.166 109 L CA 0.178 55.092 54.840 0.123 0.000 0.977 109 L CB -0.044 42.042 42.059 0.045 0.000 1.313 109 L HN 0.100 nan 8.230 nan 0.000 0.549 110 S N -0.517 115.211 115.700 0.048 0.000 2.428 110 S HA -0.014 4.456 4.470 -0.001 0.000 0.230 110 S C 0.373 174.981 174.600 0.013 0.000 1.014 110 S CA 0.721 58.927 58.200 0.009 0.000 0.957 110 S CB -0.321 62.873 63.200 -0.010 0.000 0.784 110 S HN 0.615 nan 8.310 nan 0.000 0.499 111 D N -2.716 117.711 120.400 0.047 0.000 2.738 111 D HA 0.477 5.117 4.640 -0.001 0.000 0.308 111 D C 0.863 177.230 176.300 0.112 0.000 1.311 111 D CA -0.292 53.740 54.000 0.053 0.000 0.799 111 D CB 0.336 41.158 40.800 0.036 0.000 1.332 111 D HN -0.067 nan 8.370 nan 0.000 0.441 112 G N -0.670 108.192 108.800 0.103 0.000 2.432 112 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 112 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 112 G C 1.001 175.991 174.900 0.150 0.000 1.135 112 G CA 0.659 45.846 45.100 0.144 0.000 0.767 112 G HN 0.447 nan 8.290 nan 0.000 0.550 113 E N 0.743 121.008 120.200 0.107 0.000 2.028 113 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 113 E C 2.616 179.290 176.600 0.124 0.000 0.988 113 E CA 0.687 57.144 56.400 0.094 0.000 0.799 113 E CB -0.198 29.540 29.700 0.063 0.000 0.755 113 E HN 0.193 nan 8.360 nan 0.000 0.447 114 K N 0.339 120.820 120.400 0.135 0.000 2.032 114 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 114 K C 2.093 178.888 176.600 0.325 0.000 1.048 114 K CA 0.731 57.132 56.287 0.189 0.000 0.927 114 K CB -0.648 31.904 32.500 0.087 0.000 0.712 114 K HN 0.110 nan 8.250 nan 0.000 0.441 115 F N 2.176 122.203 119.950 0.129 0.000 2.234 115 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 115 F C 2.514 178.346 175.800 0.054 0.000 1.087 115 F CA 1.503 59.565 58.000 0.103 0.000 1.340 115 F CB -0.460 38.580 39.000 0.067 0.000 1.031 115 F HN 0.084 nan 8.300 nan 0.000 0.500 116 S N -1.560 114.166 115.700 0.043 0.000 2.399 116 S HA -0.194 4.275 4.470 -0.001 0.000 0.231 116 S C 1.983 176.532 174.600 -0.086 0.000 1.022 116 S CA 1.739 59.916 58.200 -0.037 0.000 0.983 116 S CB -1.169 62.061 63.200 0.050 0.000 0.803 116 S HN 0.388 nan 8.310 nan 0.000 0.480 117 T N 2.426 116.970 114.554 -0.017 0.000 2.777 117 T HA 0.153 4.502 4.350 -0.001 0.000 0.266 117 T C 2.232 176.769 174.700 -0.272 0.000 1.040 117 T CA 1.260 63.353 62.100 -0.012 0.000 1.141 117 T CB -0.788 68.192 68.868 0.187 0.000 0.868 117 T HN 0.641 nan 8.240 nan 0.000 0.444 118 A N 1.283 123.838 122.820 -0.443 0.000 1.877 118 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 118 A C 2.291 179.281 177.584 -0.990 0.000 1.186 118 A CA 1.231 52.627 52.037 -1.069 0.000 0.620 118 A CB -0.858 17.697 19.000 -0.742 0.000 0.822 118 A HN 0.455 nan 8.150 nan 0.000 0.443 119 L N -0.355 120.443 121.223 -0.708 0.000 1.994 119 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 119 L C 2.461 179.243 176.870 -0.147 0.000 1.071 119 L CA 1.387 55.952 54.840 -0.460 0.000 0.745 119 L CB -0.765 41.085 42.059 -0.348 0.000 0.892 119 L HN 0.376 nan 8.230 nan 0.000 0.431 120 N N 0.465 119.131 118.700 -0.057 0.000 2.061 120 N HA -0.180 4.560 4.740 -0.001 0.000 0.193 120 N C 1.796 177.338 175.510 0.054 0.000 1.030 120 N CA 1.795 54.892 53.050 0.078 0.000 0.856 120 N CB -0.694 37.810 38.487 0.029 0.000 1.023 120 N HN 0.425 nan 8.380 nan 0.000 0.424 121 G N 0.081 108.819 108.800 -0.103 0.000 2.418 121 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 121 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 121 G C 1.460 176.555 174.900 0.325 0.000 1.158 121 G CA 0.319 45.470 45.100 0.085 0.000 0.771 121 G HN 0.290 nan 8.290 nan 0.000 0.545 122 F N 0.530 120.456 119.950 -0.041 0.000 2.095 122 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 122 F C 2.535 178.393 175.800 0.097 0.000 1.104 122 F CA 1.422 59.501 58.000 0.132 0.000 1.232 122 F CB -0.244 38.673 39.000 -0.138 0.000 0.987 122 F HN 0.219 nan 8.300 nan 0.000 0.475 123 Y N 0.323 120.716 120.300 0.154 0.000 2.207 123 Y HA -0.283 4.266 4.550 -0.001 0.000 0.287 123 Y C 2.432 178.317 175.900 -0.026 0.000 1.156 123 Y CA 1.361 59.495 58.100 0.057 0.000 1.182 123 Y CB -0.685 37.803 38.460 0.048 0.000 0.979 123 Y HN 0.096 nan 8.280 nan 0.000 0.521 124 N N -0.640 118.134 118.700 0.124 0.000 2.058 124 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 124 N C 1.625 177.068 175.510 -0.111 0.000 1.037 124 N CA 1.575 54.608 53.050 -0.029 0.000 0.848 124 N CB -0.894 37.533 38.487 -0.101 0.000 1.021 124 N HN 0.343 nan 8.380 nan 0.000 0.422 125 Y N 0.960 121.254 120.300 -0.011 0.000 2.224 125 Y HA -0.106 4.444 4.550 -0.001 0.000 0.289 125 Y C 2.231 178.140 175.900 0.015 0.000 1.146 125 Y CA 0.610 58.713 58.100 0.005 0.000 1.182 125 Y CB -0.569 37.891 38.460 0.000 0.000 0.983 125 Y HN 0.020 nan 8.280 nan 0.000 0.524 126 L N 0.486 121.671 121.223 -0.064 0.000 2.046 126 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 126 L C 2.273 179.182 176.870 0.065 0.000 1.077 126 L CA 2.104 56.903 54.840 -0.068 0.000 0.747 126 L CB -0.715 41.229 42.059 -0.192 0.000 0.896 126 L HN 0.193 nan 8.230 nan 0.000 0.432 127 E N -0.670 119.554 120.200 0.040 0.000 2.077 127 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 127 E C 2.037 178.633 176.600 -0.006 0.000 0.989 127 E CA 1.901 58.312 56.400 0.018 0.000 0.800 127 E CB -0.484 29.211 29.700 -0.008 0.000 0.746 127 E HN 0.339 nan 8.360 nan 0.000 0.452 128 V N 0.161 120.052 119.914 -0.040 0.000 2.287 128 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 128 V C 2.125 178.111 176.094 -0.180 0.000 1.053 128 V CA 2.076 64.293 62.300 -0.139 0.000 1.027 128 V CB -0.644 31.044 31.823 -0.224 0.000 0.646 128 V HN 0.272 nan 8.190 nan 0.000 0.447 129 F N 0.442 120.380 119.950 -0.020 0.000 2.186 129 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 129 F C 2.657 178.452 175.800 -0.009 0.000 1.090 129 F CA 1.559 59.552 58.000 -0.012 0.000 1.307 129 F CB -0.594 38.397 39.000 -0.015 0.000 1.019 129 F HN 0.026 nan 8.300 nan 0.000 0.489 130 S N -0.039 115.746 115.700 0.142 0.000 2.370 130 S HA -0.190 4.280 4.470 -0.001 0.000 0.226 130 S C 2.057 176.680 174.600 0.038 0.000 1.033 130 S CA 1.159 59.408 58.200 0.082 0.000 1.011 130 S CB -0.307 62.927 63.200 0.057 0.000 0.852 130 S HN 0.334 nan 8.310 nan 0.000 0.457 131 R N 0.941 121.442 120.500 0.002 0.000 2.096 131 R HA 0.040 4.380 4.340 -0.001 0.000 0.235 131 R C 2.420 178.706 176.300 -0.023 0.000 1.127 131 R CA 1.292 57.379 56.100 -0.020 0.000 0.968 131 R CB -0.471 29.801 30.300 -0.047 0.000 0.861 131 R HN 0.235 nan 8.270 nan 0.000 0.440 132 S N 0.776 116.452 115.700 -0.039 0.000 2.474 132 S HA 0.012 4.481 4.470 -0.001 0.000 0.235 132 S C 1.568 176.179 174.600 0.019 0.000 0.997 132 S CA 0.811 58.990 58.200 -0.035 0.000 0.949 132 S CB 0.100 63.245 63.200 -0.090 0.000 0.766 132 S HN 0.224 nan 8.310 nan 0.000 0.517 133 L N 0.295 121.544 121.223 0.043 0.000 2.693 133 L HA 0.335 4.674 4.340 -0.001 0.000 0.235 133 L C -0.046 176.847 176.870 0.038 0.000 1.127 133 L CA -0.086 54.788 54.840 0.055 0.000 0.914 133 L CB 0.066 42.174 42.059 0.083 0.000 1.193 133 L HN 0.210 nan 8.230 nan 0.000 0.502 134 M N 1.261 120.876 119.600 0.025 0.000 2.200 134 M HA 0.247 4.726 4.480 -0.001 0.000 0.355 134 M C 0.245 176.554 176.300 0.015 0.000 1.283 134 M CA 0.589 55.900 55.300 0.018 0.000 1.124 134 M CB 0.638 33.243 32.600 0.009 0.000 1.625 134 M HN 0.178 nan 8.290 nan 0.000 0.463 135 R N 0.000 120.509 120.500 0.015 0.000 2.786 135 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 135 R CA 0.000 56.107 56.100 0.012 0.000 0.921 135 R CB 0.000 30.309 30.300 0.015 0.000 0.687 135 R HN 0.000 nan 8.270 nan 0.000 0.535