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 3hf9_1_F DATA FIRST_RESID 28 DATA SEQUENCE KSVVALAYAG GVLFVAENPS RSLQKISELY DRVGFAAAGK FNEFDNLRRG DATA SEQUENCE GIQFADTRGY AYDRRDVTGR QLANVYAQTL GTIFTEQAKP YEVELCVAEV DATA SEQUENCE AHYGETKRPE LYRITYDGSI ADEPHFVVMG GTTEPIANAL KESYAENASL DATA SEQUENCE TDALRIAVAA LRAXXXXXXX XXXXXXXVAS LEVAVLDANR PRRAFRRITG DATA SEQUENCE SALQALL 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.614 176.600 0.024 0.000 0.988 28 K CA 0.000 56.306 56.287 0.031 0.000 0.838 28 K CB 0.000 32.521 32.500 0.035 0.000 1.064 29 S N 0.813 116.525 115.700 0.020 0.000 2.601 29 S HA 0.510 4.980 4.470 0.000 0.000 0.271 29 S C -0.349 174.262 174.600 0.018 0.000 1.305 29 S CA -0.710 57.499 58.200 0.015 0.000 1.022 29 S CB 1.118 64.329 63.200 0.018 0.000 0.940 29 S HN 0.290 nan 8.310 nan 0.000 0.525 30 V N 2.319 122.240 119.914 0.013 0.000 2.735 30 V HA 0.543 4.663 4.120 0.000 0.000 0.310 30 V C -0.584 175.541 176.094 0.052 0.000 1.061 30 V CA -0.689 61.631 62.300 0.033 0.000 0.913 30 V CB 1.981 33.808 31.823 0.007 0.000 1.005 30 V HN 0.630 nan 8.190 nan 0.000 0.428 31 V N 2.837 122.798 119.914 0.078 0.000 2.540 31 V HA 0.878 4.998 4.120 0.000 0.000 0.302 31 V C 0.069 176.223 176.094 0.100 0.000 1.035 31 V CA -0.399 61.947 62.300 0.077 0.000 0.873 31 V CB 1.868 33.720 31.823 0.048 0.000 0.992 31 V HN 1.061 nan 8.190 nan 0.000 0.428 32 A N 6.362 129.224 122.820 0.069 0.000 2.343 32 A HA 0.966 5.286 4.320 0.000 0.000 0.308 32 A C -0.952 176.613 177.584 -0.032 0.000 1.092 32 A CA -0.513 51.497 52.037 -0.046 0.000 0.751 32 A CB 1.244 20.204 19.000 -0.065 0.000 1.203 32 A HN 1.151 nan 8.150 nan 0.000 0.452 33 L N 0.218 121.414 121.223 -0.046 0.000 2.434 33 L HA 0.983 5.323 4.340 0.000 0.000 0.260 33 L C -0.132 176.801 176.870 0.106 0.000 0.983 33 L CA -1.027 53.843 54.840 0.050 0.000 0.820 33 L CB 1.950 44.051 42.059 0.070 0.000 1.361 33 L HN 0.770 nan 8.230 nan 0.000 0.410 34 A N 2.076 124.985 122.820 0.149 0.000 2.388 34 A HA 0.671 4.991 4.320 0.000 0.000 0.257 34 A C -0.866 176.884 177.584 0.277 0.000 1.095 34 A CA -0.015 52.098 52.037 0.126 0.000 0.791 34 A CB 0.075 19.148 19.000 0.122 0.000 1.029 34 A HN 0.929 nan 8.150 nan 0.000 0.489 35 Y N -2.330 118.020 120.300 0.084 0.000 2.677 35 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 35 Y C 0.919 176.839 175.900 0.033 0.000 1.154 35 Y CA -0.560 57.575 58.100 0.058 0.000 1.070 35 Y CB 0.911 39.392 38.460 0.035 0.000 1.294 35 Y HN 0.647 nan 8.280 nan 0.000 0.475 36 A N 1.117 124.058 122.820 0.201 0.000 1.908 36 A HA -0.001 4.319 4.320 0.000 0.000 0.218 36 A C 2.013 179.613 177.584 0.026 0.000 1.181 36 A CA 2.264 54.351 52.037 0.083 0.000 0.627 36 A CB -1.679 17.379 19.000 0.096 0.000 0.818 36 A HN 1.228 nan 8.150 nan 0.000 0.445 37 G N -1.599 107.320 108.800 0.199 0.000 2.422 37 G HA2 0.331 4.291 3.960 0.000 0.000 0.218 37 G HA3 0.331 4.291 3.960 0.000 0.000 0.218 37 G C 0.850 175.567 174.900 -0.305 0.000 1.146 37 G CA 1.281 46.458 45.100 0.127 0.000 0.769 37 G HN 1.460 nan 8.290 nan 0.000 0.547 38 G N -1.891 106.207 108.800 -1.170 0.000 2.452 38 G HA2 0.332 4.292 3.960 0.000 0.000 0.224 38 G HA3 0.332 4.292 3.960 0.000 0.000 0.224 38 G C -1.628 172.524 174.900 -1.248 0.000 1.208 38 G CA -0.034 44.554 45.100 -0.853 0.000 0.946 38 G HN 0.465 nan 8.290 nan 0.000 0.481 39 V N 0.915 120.497 119.914 -0.553 0.000 2.439 39 V HA 0.627 4.747 4.120 0.000 0.000 0.282 39 V C -0.142 175.949 176.094 -0.005 0.000 1.039 39 V CA -0.439 61.675 62.300 -0.310 0.000 0.913 39 V CB 1.231 32.882 31.823 -0.287 0.000 0.983 39 V HN 0.768 nan 8.190 nan 0.000 0.460 40 L N 5.685 127.012 121.223 0.173 0.000 2.307 40 L HA 0.652 4.992 4.340 0.000 0.000 0.284 40 L C -1.125 175.667 176.870 -0.130 0.000 1.023 40 L CA 0.252 55.197 54.840 0.175 0.000 0.810 40 L CB 1.092 43.242 42.059 0.153 0.000 1.231 40 L HN 0.439 nan 8.230 nan 0.000 0.423 41 F N 4.835 124.871 119.950 0.143 0.000 2.426 41 F HA 0.634 5.161 4.527 0.000 0.000 0.348 41 F C -0.302 175.542 175.800 0.075 0.000 1.124 41 F CA -0.608 57.461 58.000 0.114 0.000 1.008 41 F CB 1.956 41.051 39.000 0.159 0.000 1.139 41 F HN 0.124 nan 8.300 nan 0.000 0.452 42 V N 3.185 123.237 119.914 0.230 0.000 2.577 42 V HA 0.868 4.988 4.120 0.000 0.000 0.303 42 V C -0.615 175.551 176.094 0.119 0.000 1.042 42 V CA -0.776 61.606 62.300 0.136 0.000 0.872 42 V CB 1.563 33.431 31.823 0.074 0.000 0.998 42 V HN 0.871 nan 8.190 nan 0.000 0.423 43 A N 3.823 126.702 122.820 0.099 0.000 2.449 43 A HA 0.825 5.145 4.320 0.000 0.000 0.302 43 A C -0.488 177.131 177.584 0.057 0.000 1.048 43 A CA -0.771 51.311 52.037 0.074 0.000 0.708 43 A CB 1.357 20.403 19.000 0.076 0.000 1.274 43 A HN 0.910 nan 8.150 nan 0.000 0.410 44 E N 1.676 121.903 120.200 0.044 0.000 1.963 44 E HA 0.374 4.724 4.350 0.000 0.000 0.274 44 E C -0.762 175.862 176.600 0.039 0.000 1.061 44 E CA -0.573 55.849 56.400 0.036 0.000 0.847 44 E CB 0.591 30.308 29.700 0.027 0.000 1.083 44 E HN 0.391 nan 8.360 nan 0.000 0.402 45 N N 4.225 122.950 118.700 0.042 0.000 2.448 45 N HA 0.259 4.999 4.740 0.000 0.000 0.279 45 N C -2.197 173.329 175.510 0.027 0.000 1.025 45 N CA -2.492 50.583 53.050 0.041 0.000 0.898 45 N CB 1.817 40.340 38.487 0.060 0.000 1.303 45 N HN 0.062 nan 8.380 nan 0.000 0.495 46 P HA -0.042 nan 4.420 nan 0.000 0.216 46 P C 0.100 177.399 177.300 -0.002 0.000 1.153 46 P CA 0.688 63.791 63.100 0.006 0.000 0.844 46 P CB 0.150 31.850 31.700 0.001 0.000 0.787 47 S N 0.076 115.768 115.700 -0.013 0.000 2.560 47 S HA -0.001 4.469 4.470 0.000 0.000 0.284 47 S C 1.450 176.041 174.600 -0.014 0.000 1.327 47 S CA -0.345 57.837 58.200 -0.030 0.000 1.055 47 S CB 0.316 63.473 63.200 -0.072 0.000 0.868 47 S HN 0.087 nan 8.310 nan 0.000 0.506 48 R N 2.191 122.681 120.500 -0.016 0.000 2.246 48 R HA 0.115 4.455 4.340 0.000 0.000 0.199 48 R C 1.358 177.659 176.300 0.002 0.000 0.984 48 R CA 0.978 57.078 56.100 -0.000 0.000 1.015 48 R CB -0.248 30.052 30.300 -0.000 0.000 0.930 48 R HN 0.587 nan 8.270 nan 0.000 0.475 49 S N 0.480 116.167 115.700 -0.023 0.000 2.575 49 S HA 0.285 4.755 4.470 0.000 0.000 0.230 49 S C 0.514 175.092 174.600 -0.036 0.000 1.062 49 S CA -0.521 57.666 58.200 -0.023 0.000 0.913 49 S CB 0.286 63.463 63.200 -0.038 0.000 0.837 49 S HN 0.058 nan 8.310 nan 0.000 0.487 50 L N 2.331 123.489 121.223 -0.107 0.000 2.296 50 L HA 0.555 4.895 4.340 0.000 0.000 0.286 50 L C -0.613 176.278 176.870 0.035 0.000 1.023 50 L CA -0.486 54.228 54.840 -0.209 0.000 0.812 50 L CB 1.359 42.982 42.059 -0.727 0.000 1.223 50 L HN 0.068 nan 8.230 nan 0.000 0.421 51 Q N 2.185 122.159 119.800 0.289 0.000 2.312 51 Q HA 0.342 4.682 4.340 0.000 0.000 0.263 51 Q C -0.058 176.233 176.000 0.486 0.000 0.995 51 Q CA -0.626 55.364 55.803 0.311 0.000 0.853 51 Q CB 2.865 31.741 28.738 0.230 0.000 1.300 51 Q HN 0.447 nan 8.270 nan 0.000 0.448 52 K N 1.165 121.766 120.400 0.335 0.000 2.356 52 K HA 0.235 4.555 4.320 0.000 0.000 0.195 52 K C 0.166 176.842 176.600 0.126 0.000 1.037 52 K CA 0.560 56.984 56.287 0.229 0.000 1.014 52 K CB 0.597 33.148 32.500 0.084 0.000 0.815 52 K HN 0.489 nan 8.250 nan 0.000 0.507 53 I N -0.356 120.302 120.570 0.146 0.000 2.693 53 I HA 0.255 4.425 4.170 0.000 0.000 0.303 53 I C -0.399 175.776 176.117 0.096 0.000 1.025 53 I CA -0.868 60.469 61.300 0.062 0.000 1.086 53 I CB 2.139 40.161 38.000 0.036 0.000 1.268 53 I HN -0.181 nan 8.210 nan 0.000 0.440 54 S N 2.567 118.211 115.700 -0.094 0.000 2.565 54 S HA 0.203 4.673 4.470 0.000 0.000 0.274 54 S C -1.287 172.783 174.600 -0.883 0.000 1.144 54 S CA -0.755 57.220 58.200 -0.376 0.000 0.849 54 S CB 1.647 64.726 63.200 -0.203 0.000 1.103 54 S HN 0.705 nan 8.310 nan 0.000 0.455 55 E N 2.065 121.526 120.200 -1.231 0.000 2.390 55 E HA 0.366 4.716 4.350 0.000 0.000 0.261 55 E C 0.042 176.459 176.600 -0.306 0.000 1.076 55 E CA -0.252 55.618 56.400 -0.883 0.000 0.905 55 E CB 0.627 29.965 29.700 -0.603 0.000 0.984 55 E HN 0.659 nan 8.360 nan 0.000 0.427 56 L N 2.400 123.577 121.223 -0.077 0.000 2.586 56 L HA 0.262 4.602 4.340 0.000 0.000 0.204 56 L C -0.182 176.818 176.870 0.215 0.000 1.053 56 L CA -0.046 54.834 54.840 0.066 0.000 0.856 56 L CB 0.556 42.713 42.059 0.164 0.000 1.192 56 L HN 0.584 nan 8.230 nan 0.000 0.484 57 Y N -0.733 119.584 120.300 0.029 0.000 2.840 57 Y HA 0.147 4.697 4.550 0.000 0.000 0.324 57 Y C 0.340 176.282 175.900 0.070 0.000 1.378 57 Y CA -1.089 57.042 58.100 0.052 0.000 1.077 57 Y CB 0.785 39.288 38.460 0.071 0.000 1.361 57 Y HN -0.071 nan 8.280 nan 0.000 0.459 58 D N 0.122 120.452 120.400 -0.117 0.000 2.104 58 D HA -0.117 4.523 4.640 0.000 0.000 0.194 58 D C 1.118 177.465 176.300 0.078 0.000 0.994 58 D CA 1.487 55.468 54.000 -0.031 0.000 0.830 58 D CB 0.189 40.959 40.800 -0.050 0.000 0.959 58 D HN 0.304 nan 8.370 nan 0.000 0.452 59 R N 0.369 120.930 120.500 0.101 0.000 2.397 59 R HA 0.206 4.546 4.340 0.000 0.000 0.241 59 R C 0.411 176.791 176.300 0.132 0.000 0.914 59 R CA -0.154 55.970 56.100 0.040 0.000 1.071 59 R CB 0.423 30.602 30.300 -0.201 0.000 1.116 59 R HN 0.151 nan 8.270 nan 0.000 0.524 60 V N -0.770 119.269 119.914 0.207 0.000 2.628 60 V HA 0.916 5.036 4.120 0.000 0.000 0.306 60 V C -0.469 175.783 176.094 0.265 0.000 1.045 60 V CA -0.674 61.769 62.300 0.238 0.000 0.905 60 V CB 1.912 33.868 31.823 0.223 0.000 0.997 60 V HN 0.221 nan 8.190 nan 0.000 0.436 61 G N 4.236 113.239 108.800 0.339 0.000 2.498 61 G HA2 0.742 4.702 3.960 0.000 0.000 0.312 61 G HA3 0.742 4.702 3.960 0.000 0.000 0.312 61 G C -1.810 173.247 174.900 0.262 0.000 1.230 61 G CA -0.691 44.600 45.100 0.319 0.000 0.968 61 G HN 1.112 nan 8.290 nan 0.000 0.481 62 F N 0.968 120.797 119.950 -0.202 0.000 2.547 62 F HA 0.797 5.324 4.527 0.000 0.000 0.316 62 F C -0.448 175.117 175.800 -0.392 0.000 1.121 62 F CA -1.221 56.673 58.000 -0.176 0.000 0.911 62 F CB 2.060 41.011 39.000 -0.081 0.000 1.179 62 F HN 0.778 nan 8.300 nan 0.000 0.443 63 A N 4.156 126.515 122.820 -0.770 0.000 2.455 63 A HA 0.975 5.295 4.320 0.000 0.000 0.300 63 A C -1.682 175.377 177.584 -0.875 0.000 1.040 63 A CA -0.114 51.554 52.037 -0.615 0.000 0.697 63 A CB 1.226 20.062 19.000 -0.274 0.000 1.265 63 A HN 1.621 nan 8.150 nan 0.000 0.407 64 A N 0.546 122.897 122.820 -0.782 0.000 2.485 64 A HA 1.035 5.355 4.320 0.000 0.000 0.292 64 A C -0.284 176.864 177.584 -0.727 0.000 1.147 64 A CA -0.140 51.382 52.037 -0.858 0.000 0.750 64 A CB 1.548 19.902 19.000 -1.077 0.000 1.331 64 A HN 2.573 nan 8.150 nan 0.000 0.419 65 A N -0.818 121.683 122.820 -0.530 0.000 2.539 65 A HA 0.998 5.318 4.320 0.000 0.000 0.296 65 A C 0.188 177.727 177.584 -0.074 0.000 1.073 65 A CA 0.199 52.070 52.037 -0.278 0.000 0.700 65 A CB 1.182 20.110 19.000 -0.121 0.000 1.296 65 A HN 2.866 nan 8.150 nan 0.000 0.405 66 G N 0.298 109.176 108.800 0.131 0.000 2.306 66 G HA2 0.144 4.104 3.960 0.000 0.000 0.262 66 G HA3 0.144 4.104 3.960 0.000 0.000 0.262 66 G C -0.538 174.578 174.900 0.361 0.000 1.263 66 G CA -0.307 44.927 45.100 0.223 0.000 1.088 66 G HN 0.894 nan 8.290 nan 0.000 0.489 67 K N 0.377 120.908 120.400 0.219 0.000 2.378 67 K HA 0.386 4.706 4.320 0.000 0.000 0.288 67 K C 1.299 177.875 176.600 -0.039 0.000 1.057 67 K CA -0.259 56.086 56.287 0.097 0.000 0.971 67 K CB 0.133 32.627 32.500 -0.010 0.000 0.975 67 K HN 0.430 nan 8.250 nan 0.000 0.475 68 F N 5.410 125.192 119.950 -0.280 0.000 2.015 68 F HA -0.394 4.133 4.527 -0.000 0.000 0.297 68 F C 2.005 177.338 175.800 -0.779 0.000 1.141 68 F CA 2.578 60.103 58.000 -0.792 0.000 1.192 68 F CB -0.338 38.428 39.000 -0.391 0.000 0.957 68 F HN 0.782 nan 8.300 nan 0.000 0.491 69 N N 0.531 118.992 118.700 -0.399 0.000 2.322 69 N HA -0.242 4.498 4.740 0.000 0.000 0.189 69 N C 1.361 176.580 175.510 -0.486 0.000 1.012 69 N CA 1.995 54.796 53.050 -0.415 0.000 0.880 69 N CB -0.931 37.454 38.487 -0.169 0.000 0.967 69 N HN 0.611 nan 8.380 nan 0.000 0.439 70 E N 0.087 119.967 120.200 -0.533 0.000 2.060 70 E HA -0.059 4.291 4.350 0.000 0.000 0.189 70 E C 1.707 178.092 176.600 -0.357 0.000 0.974 70 E CA 0.967 56.968 56.400 -0.666 0.000 0.808 70 E CB -0.296 28.873 29.700 -0.885 0.000 0.768 70 E HN 0.597 nan 8.360 nan 0.000 0.453 71 F N 1.168 120.984 119.950 -0.222 0.000 2.473 71 F HA 0.169 4.697 4.527 0.000 0.000 0.294 71 F C 1.610 177.326 175.800 -0.139 0.000 1.103 71 F CA 0.686 58.647 58.000 -0.065 0.000 1.442 71 F CB -0.458 38.563 39.000 0.035 0.000 1.097 71 F HN -0.150 nan 8.300 nan 0.000 0.547 72 D N 0.833 120.756 120.400 -0.795 0.000 2.084 72 D HA -0.220 4.420 4.640 0.000 0.000 0.196 72 D C 2.008 178.105 176.300 -0.339 0.000 0.985 72 D CA 1.824 55.430 54.000 -0.656 0.000 0.826 72 D CB -0.315 39.707 40.800 -1.298 0.000 0.978 72 D HN 0.285 nan 8.370 nan 0.000 0.456 73 N N -0.231 118.283 118.700 -0.311 0.000 2.023 73 N HA -0.232 4.508 4.740 0.000 0.000 0.200 73 N C 1.951 177.458 175.510 -0.005 0.000 1.048 73 N CA 2.090 55.069 53.050 -0.119 0.000 0.872 73 N CB -0.555 37.897 38.487 -0.059 0.000 1.070 73 N HN 0.225 nan 8.380 nan 0.000 0.441 74 L N 0.146 121.434 121.223 0.108 0.000 2.058 74 L HA -0.347 3.993 4.340 0.000 0.000 0.226 74 L C 2.740 179.714 176.870 0.173 0.000 1.089 74 L CA 2.065 57.046 54.840 0.236 0.000 0.799 74 L CB -0.655 41.579 42.059 0.292 0.000 0.900 74 L HN 0.430 nan 8.230 nan 0.000 0.442 75 R N 0.016 120.451 120.500 -0.108 0.000 2.103 75 R HA -0.208 4.132 4.340 0.000 0.000 0.242 75 R C 2.426 178.591 176.300 -0.224 0.000 1.142 75 R CA 1.774 57.560 56.100 -0.523 0.000 0.960 75 R CB -0.107 29.673 30.300 -0.866 0.000 0.858 75 R HN 0.359 nan 8.270 nan 0.000 0.439 76 R N -0.843 119.577 120.500 -0.133 0.000 2.066 76 R HA -0.055 4.285 4.340 0.000 0.000 0.232 76 R C 2.427 178.719 176.300 -0.013 0.000 1.131 76 R CA 1.246 57.301 56.100 -0.074 0.000 0.955 76 R CB -0.558 29.704 30.300 -0.064 0.000 0.851 76 R HN 0.390 nan 8.270 nan 0.000 0.432 77 G N 0.403 109.219 108.800 0.027 0.000 2.476 77 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 77 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 77 G C 1.504 176.428 174.900 0.038 0.000 1.164 77 G CA 1.047 46.178 45.100 0.052 0.000 0.768 77 G HN 0.470 nan 8.290 nan 0.000 0.560 78 G N 1.087 109.911 108.800 0.040 0.000 2.459 78 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 78 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 78 G C 1.751 176.684 174.900 0.054 0.000 1.183 78 G CA 0.914 45.992 45.100 -0.036 0.000 0.776 78 G HN 0.426 nan 8.290 nan 0.000 0.552 79 I N 0.809 121.400 120.570 0.034 0.000 2.069 79 I HA -0.316 3.854 4.170 0.000 0.000 0.237 79 I C 3.148 179.311 176.117 0.077 0.000 1.053 79 I CA 1.920 63.252 61.300 0.053 0.000 1.311 79 I CB -0.738 37.261 38.000 -0.001 0.000 1.030 79 I HN 0.353 nan 8.210 nan 0.000 0.398 80 Q N 0.338 120.172 119.800 0.056 0.000 2.062 80 Q HA -0.289 4.051 4.340 0.000 0.000 0.209 80 Q C 2.270 178.314 176.000 0.074 0.000 0.996 80 Q CA 2.292 58.128 55.803 0.054 0.000 0.859 80 Q CB -0.805 27.959 28.738 0.044 0.000 0.920 80 Q HN 0.492 nan 8.270 nan 0.000 0.415 81 F N 1.712 121.631 119.950 -0.052 0.000 2.043 81 F HA -0.314 4.213 4.527 0.000 0.000 0.297 81 F C 2.391 178.141 175.800 -0.083 0.000 1.118 81 F CA 1.809 59.764 58.000 -0.074 0.000 1.202 81 F CB -0.501 38.421 39.000 -0.130 0.000 0.965 81 F HN 0.083 nan 8.300 nan 0.000 0.482 82 A N 0.131 123.008 122.820 0.095 0.000 1.859 82 A HA -0.281 4.039 4.320 0.000 0.000 0.217 82 A C 2.102 179.570 177.584 -0.192 0.000 1.198 82 A CA 2.249 54.196 52.037 -0.149 0.000 0.629 82 A CB -1.322 17.638 19.000 -0.068 0.000 0.830 82 A HN 0.537 nan 8.150 nan 0.000 0.446 83 D N -0.975 119.464 120.400 0.066 0.000 2.117 83 D HA -0.096 4.544 4.640 0.000 0.000 0.197 83 D C 2.108 178.450 176.300 0.070 0.000 0.987 83 D CA 1.812 55.920 54.000 0.179 0.000 0.829 83 D CB -0.564 40.316 40.800 0.133 0.000 0.961 83 D HN 0.427 nan 8.370 nan 0.000 0.460 84 T N 1.442 115.978 114.554 -0.029 0.000 2.607 84 T HA -0.173 4.177 4.350 0.000 0.000 0.267 84 T C 1.950 176.622 174.700 -0.045 0.000 1.049 84 T CA 1.060 63.137 62.100 -0.038 0.000 1.162 84 T CB -0.020 68.783 68.868 -0.109 0.000 0.863 84 T HN 0.108 nan 8.240 nan 0.000 0.424 85 R N 0.654 121.004 120.500 -0.250 0.000 2.096 85 R HA -0.068 4.272 4.340 0.000 0.000 0.240 85 R C 2.818 179.133 176.300 0.026 0.000 1.139 85 R CA 1.625 57.613 56.100 -0.186 0.000 0.952 85 R CB -1.389 28.601 30.300 -0.518 0.000 0.854 85 R HN 0.527 nan 8.270 nan 0.000 0.436 86 G N 0.105 108.905 108.800 0.001 0.000 2.446 86 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 86 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 86 G C 1.388 176.411 174.900 0.206 0.000 1.168 86 G CA 0.767 45.968 45.100 0.168 0.000 0.771 86 G HN 0.338 nan 8.290 nan 0.000 0.551 87 Y N 1.762 122.095 120.300 0.055 0.000 2.242 87 Y HA 0.185 4.735 4.550 0.000 0.000 0.291 87 Y C 2.774 178.659 175.900 -0.025 0.000 1.137 87 Y CA 0.841 58.953 58.100 0.019 0.000 1.181 87 Y CB -0.195 38.264 38.460 -0.001 0.000 0.989 87 Y HN 0.235 nan 8.280 nan 0.000 0.527 88 A N -2.194 120.619 122.820 -0.012 0.000 2.218 88 A HA 0.172 4.492 4.320 0.000 0.000 0.209 88 A C 0.086 177.362 177.584 -0.513 0.000 1.168 88 A CA 0.500 52.378 52.037 -0.264 0.000 0.804 88 A CB -0.319 18.564 19.000 -0.195 0.000 0.834 88 A HN 0.496 nan 8.150 nan 0.000 0.482 89 Y N -1.211 119.031 120.300 -0.097 0.000 3.116 89 Y HA 0.287 4.838 4.550 0.000 0.000 0.246 89 Y C -0.255 175.612 175.900 -0.054 0.000 2.345 89 Y CA -1.011 57.043 58.100 -0.076 0.000 0.907 89 Y CB 0.009 38.427 38.460 -0.071 0.000 1.811 89 Y HN -0.020 nan 8.280 nan 0.000 0.461 90 D N 0.385 120.897 120.400 0.187 0.000 2.398 90 D HA 0.176 4.816 4.640 0.000 0.000 0.247 90 D C 0.690 177.065 176.300 0.125 0.000 1.227 90 D CA -0.065 53.996 54.000 0.102 0.000 0.980 90 D CB 0.757 41.600 40.800 0.072 0.000 1.106 90 D HN 0.331 nan 8.370 nan 0.000 0.493 91 R N -0.205 120.377 120.500 0.137 0.000 2.161 91 R HA 0.057 4.397 4.340 0.000 0.000 0.213 91 R C 1.746 178.195 176.300 0.248 0.000 1.055 91 R CA 0.436 56.679 56.100 0.238 0.000 0.996 91 R CB 0.279 30.717 30.300 0.231 0.000 0.901 91 R HN 0.250 nan 8.270 nan 0.000 0.456 92 R N 0.020 120.603 120.500 0.138 0.000 2.323 92 R HA -0.077 4.263 4.340 0.000 0.000 0.198 92 R C 1.060 177.407 176.300 0.079 0.000 0.988 92 R CA 1.064 57.227 56.100 0.106 0.000 1.041 92 R CB -0.033 30.236 30.300 -0.052 0.000 0.926 92 R HN 0.304 nan 8.270 nan 0.000 0.476 93 D N 0.328 120.750 120.400 0.037 0.000 2.219 93 D HA -0.087 4.553 4.640 0.000 0.000 0.205 93 D C 0.065 176.327 176.300 -0.064 0.000 0.970 93 D CA 0.456 54.433 54.000 -0.039 0.000 0.851 93 D CB 0.337 41.076 40.800 -0.101 0.000 0.943 93 D HN -0.161 nan 8.370 nan 0.000 0.488 94 V N 1.443 121.306 119.914 -0.085 0.000 2.479 94 V HA 0.272 4.392 4.120 0.000 0.000 0.281 94 V C 0.519 176.605 176.094 -0.014 0.000 1.031 94 V CA 0.527 62.727 62.300 -0.166 0.000 1.038 94 V CB 0.490 31.982 31.823 -0.551 0.000 0.981 94 V HN 0.384 nan 8.190 nan 0.000 0.478 95 T N 1.315 115.862 114.554 -0.012 0.000 2.896 95 T HA 0.555 4.905 4.350 0.000 0.000 0.297 95 T C 1.124 175.820 174.700 -0.006 0.000 1.108 95 T CA -0.052 62.066 62.100 0.030 0.000 1.004 95 T CB 1.829 70.717 68.868 0.033 0.000 1.159 95 T HN 0.564 nan 8.240 nan 0.000 0.499 96 G N 0.531 109.350 108.800 0.031 0.000 2.422 96 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 96 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 96 G C 1.397 176.107 174.900 -0.316 0.000 1.146 96 G CA 0.927 46.024 45.100 -0.004 0.000 0.769 96 G HN 0.912 nan 8.290 nan 0.000 0.547 97 R N 0.400 120.694 120.500 -0.345 0.000 2.073 97 R HA -0.130 4.210 4.340 0.000 0.000 0.234 97 R C 2.555 178.622 176.300 -0.388 0.000 1.134 97 R CA 1.949 57.682 56.100 -0.612 0.000 0.952 97 R CB -0.476 29.702 30.300 -0.205 0.000 0.850 97 R HN 0.534 nan 8.270 nan 0.000 0.433 98 Q N 0.534 120.209 119.800 -0.208 0.000 2.084 98 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 98 Q C 2.148 178.019 176.000 -0.215 0.000 0.978 98 Q CA 1.644 57.352 55.803 -0.157 0.000 0.844 98 Q CB -0.146 28.554 28.738 -0.064 0.000 0.898 98 Q HN 0.500 nan 8.270 nan 0.000 0.426 99 L N 0.423 121.531 121.223 -0.193 0.000 2.083 99 L HA -0.140 4.200 4.340 0.000 0.000 0.209 99 L C 2.661 179.384 176.870 -0.246 0.000 1.083 99 L CA 0.960 55.647 54.840 -0.255 0.000 0.752 99 L CB -0.601 41.403 42.059 -0.092 0.000 0.899 99 L HN 0.374 nan 8.230 nan 0.000 0.433 100 A N 0.305 123.008 122.820 -0.194 0.000 1.902 100 A HA -0.261 4.059 4.320 0.000 0.000 0.217 100 A C 2.063 179.573 177.584 -0.124 0.000 1.181 100 A CA 2.053 54.020 52.037 -0.116 0.000 0.623 100 A CB -0.687 18.081 19.000 -0.388 0.000 0.818 100 A HN 0.491 nan 8.150 nan 0.000 0.443 101 N N 0.478 119.051 118.700 -0.213 0.000 2.120 101 N HA -0.131 4.609 4.740 0.000 0.000 0.188 101 N C 1.495 176.888 175.510 -0.195 0.000 1.024 101 N CA 1.979 54.925 53.050 -0.173 0.000 0.852 101 N CB -0.520 37.864 38.487 -0.171 0.000 1.003 101 N HN 0.180 nan 8.380 nan 0.000 0.424 102 V N 0.221 119.937 119.914 -0.330 0.000 2.343 102 V HA -0.209 3.911 4.120 0.000 0.000 0.247 102 V C 1.846 177.751 176.094 -0.314 0.000 1.051 102 V CA 1.434 63.452 62.300 -0.470 0.000 1.036 102 V CB -0.892 30.367 31.823 -0.939 0.000 0.654 102 V HN 0.253 nan 8.190 nan 0.000 0.451 103 Y N 0.715 120.905 120.300 -0.182 0.000 2.242 103 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 103 Y C 2.528 178.378 175.900 -0.083 0.000 1.137 103 Y CA 0.851 58.894 58.100 -0.094 0.000 1.181 103 Y CB -1.098 37.341 38.460 -0.034 0.000 0.989 103 Y HN 0.189 nan 8.280 nan 0.000 0.527 104 A N -0.082 122.769 122.820 0.053 0.000 1.902 104 A HA -0.208 4.112 4.320 0.000 0.000 0.217 104 A C 2.198 179.766 177.584 -0.028 0.000 1.181 104 A CA 1.561 53.594 52.037 -0.007 0.000 0.623 104 A CB -0.494 18.482 19.000 -0.039 0.000 0.818 104 A HN 0.392 nan 8.150 nan 0.000 0.443 105 Q N -0.479 119.291 119.800 -0.051 0.000 1.993 105 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 105 Q C 2.241 178.220 176.000 -0.035 0.000 0.984 105 Q CA 2.138 57.909 55.803 -0.053 0.000 0.837 105 Q CB -1.243 27.445 28.738 -0.082 0.000 0.902 105 Q HN 0.646 nan 8.270 nan 0.000 0.423 106 T N 2.284 116.817 114.554 -0.034 0.000 2.684 106 T HA -0.113 4.237 4.350 0.000 0.000 0.267 106 T C 2.141 176.822 174.700 -0.032 0.000 1.036 106 T CA 1.054 63.138 62.100 -0.027 0.000 1.148 106 T CB -0.278 68.597 68.868 0.011 0.000 0.863 106 T HN 0.123 nan 8.240 nan 0.000 0.436 107 L N 0.467 121.693 121.223 0.005 0.000 2.072 107 L HA 0.068 4.408 4.340 0.000 0.000 0.205 107 L C 3.003 179.893 176.870 0.033 0.000 1.079 107 L CA 1.190 56.032 54.840 0.003 0.000 0.752 107 L CB -0.794 41.286 42.059 0.035 0.000 0.906 107 L HN 0.354 nan 8.230 nan 0.000 0.436 108 G N -1.129 107.680 108.800 0.014 0.000 2.432 108 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 108 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 108 G C 1.542 176.506 174.900 0.107 0.000 1.135 108 G CA 1.246 46.377 45.100 0.052 0.000 0.767 108 G HN 0.258 nan 8.290 nan 0.000 0.550 109 T N 1.311 115.888 114.554 0.039 0.000 2.612 109 T HA -0.047 4.303 4.350 0.000 0.000 0.259 109 T C 2.352 177.058 174.700 0.009 0.000 1.065 109 T CA 0.995 63.105 62.100 0.016 0.000 1.167 109 T CB -0.271 68.586 68.868 -0.019 0.000 0.863 109 T HN 0.205 nan 8.240 nan 0.000 0.407 110 I N 0.753 121.296 120.570 -0.045 0.000 2.103 110 I HA -0.290 3.880 4.170 0.000 0.000 0.241 110 I C 2.134 178.260 176.117 0.015 0.000 1.036 110 I CA 1.952 63.195 61.300 -0.096 0.000 1.300 110 I CB -0.480 37.341 38.000 -0.298 0.000 1.010 110 I HN 0.215 nan 8.210 nan 0.000 0.406 111 F N 0.605 120.531 119.950 -0.041 0.000 2.583 111 F HA -0.190 4.337 4.527 0.000 0.000 0.297 111 F C 2.044 177.857 175.800 0.023 0.000 1.131 111 F CA 1.570 59.588 58.000 0.030 0.000 1.467 111 F CB -0.135 38.906 39.000 0.068 0.000 1.097 111 F HN -0.039 nan 8.300 nan 0.000 0.586 112 T N -1.026 113.498 114.554 -0.049 0.000 3.151 112 T HA -0.000 4.350 4.350 0.000 0.000 0.239 112 T C 1.156 175.793 174.700 -0.104 0.000 0.979 112 T CA 0.367 62.397 62.100 -0.116 0.000 1.194 112 T CB -0.039 68.845 68.868 0.027 0.000 0.982 112 T HN 0.268 nan 8.240 nan 0.000 0.428 113 E N 1.351 121.520 120.200 -0.052 0.000 2.411 113 E HA 0.223 4.573 4.350 0.000 0.000 0.204 113 E C -0.016 176.559 176.600 -0.042 0.000 1.059 113 E CA -0.190 56.185 56.400 -0.043 0.000 1.112 113 E CB 0.265 29.950 29.700 -0.025 0.000 1.168 113 E HN 0.359 nan 8.360 nan 0.000 0.445 114 Q N -1.409 118.358 119.800 -0.054 0.000 2.565 114 Q HA 0.497 4.837 4.340 0.000 0.000 0.294 114 Q C 0.027 176.007 176.000 -0.033 0.000 1.005 114 Q CA 0.008 55.790 55.803 -0.035 0.000 0.771 114 Q CB 1.482 30.202 28.738 -0.031 0.000 1.486 114 Q HN 0.091 nan 8.270 nan 0.000 0.422 115 A N 1.542 124.358 122.820 -0.006 0.000 1.851 115 A HA -0.093 4.227 4.320 0.000 0.000 0.216 115 A C 0.602 178.188 177.584 0.003 0.000 1.195 115 A CA 1.644 53.680 52.037 -0.001 0.000 0.622 115 A CB -0.067 18.943 19.000 0.016 0.000 0.831 115 A HN 0.459 nan 8.150 nan 0.000 0.444 116 K N -0.002 120.424 120.400 0.043 0.000 2.397 116 K HA 0.459 4.779 4.320 0.000 0.000 0.253 116 K C -3.204 173.479 176.600 0.138 0.000 0.932 116 K CA -2.376 53.953 56.287 0.071 0.000 0.795 116 K CB 1.803 34.353 32.500 0.083 0.000 1.159 116 K HN 0.011 nan 8.250 nan 0.000 0.424 117 P HA 0.063 nan 4.420 nan 0.000 0.271 117 P C -0.986 176.540 177.300 0.378 0.000 1.218 117 P CA -0.262 63.014 63.100 0.293 0.000 0.780 117 P CB 0.209 32.173 31.700 0.440 0.000 0.901 118 Y N 1.051 121.462 120.300 0.185 0.000 2.544 118 Y HA 0.012 4.562 4.550 0.000 0.000 0.330 118 Y C 1.248 177.223 175.900 0.124 0.000 1.136 118 Y CA -0.290 57.892 58.100 0.136 0.000 1.417 118 Y CB -0.261 38.282 38.460 0.138 0.000 1.229 118 Y HN 0.414 nan 8.280 nan 0.000 0.532 119 E N 3.731 124.018 120.200 0.145 0.000 1.972 119 E HA 0.307 4.657 4.350 0.000 0.000 0.292 119 E C -0.526 176.137 176.600 0.105 0.000 1.193 119 E CA -0.272 56.167 56.400 0.064 0.000 1.228 119 E CB -0.167 29.543 29.700 0.017 0.000 1.167 119 E HN 0.369 nan 8.360 nan 0.000 0.479 120 V N -1.435 118.579 119.914 0.167 0.000 3.159 120 V HA 0.595 4.715 4.120 0.000 0.000 0.308 120 V C -0.927 175.244 176.094 0.128 0.000 1.190 120 V CA -1.095 61.300 62.300 0.159 0.000 1.037 120 V CB 2.526 34.476 31.823 0.211 0.000 1.060 120 V HN 0.293 nan 8.190 nan 0.000 0.437 121 E N 1.384 121.594 120.200 0.016 0.000 2.294 121 E HA 0.620 4.970 4.350 0.000 0.000 0.272 121 E C -1.964 174.531 176.600 -0.176 0.000 0.896 121 E CA -0.611 55.769 56.400 -0.033 0.000 0.802 121 E CB 1.867 31.563 29.700 -0.007 0.000 1.267 121 E HN 0.703 nan 8.360 nan 0.000 0.406 122 L N 2.374 123.468 121.223 -0.215 0.000 2.352 122 L HA 0.538 4.878 4.340 0.000 0.000 0.269 122 L C -0.540 176.152 176.870 -0.296 0.000 1.034 122 L CA -0.852 53.747 54.840 -0.401 0.000 0.806 122 L CB 1.594 43.373 42.059 -0.466 0.000 1.244 122 L HN 0.666 nan 8.230 nan 0.000 0.447 123 C N 2.726 121.802 119.300 -0.373 0.000 2.442 123 C HA 0.725 5.185 4.460 0.000 0.000 0.335 123 C C -0.640 174.316 174.990 -0.055 0.000 1.134 123 C CA -0.585 58.358 59.018 -0.126 0.000 1.344 123 C CB 0.406 28.135 27.740 -0.019 0.000 1.956 123 C HN 0.491 nan 8.230 nan 0.000 0.438 124 V N 6.206 126.186 119.914 0.110 0.000 2.383 124 V HA 0.726 4.846 4.120 0.000 0.000 0.275 124 V C 0.736 177.026 176.094 0.327 0.000 1.036 124 V CA 0.181 62.624 62.300 0.239 0.000 0.889 124 V CB 1.209 33.186 31.823 0.256 0.000 0.985 124 V HN 1.099 nan 8.190 nan 0.000 0.459 125 A N 4.566 127.606 122.820 0.367 0.000 2.355 125 A HA 0.845 5.165 4.320 0.000 0.000 0.324 125 A C -0.474 177.274 177.584 0.273 0.000 1.117 125 A CA -0.612 51.608 52.037 0.305 0.000 0.785 125 A CB 1.490 20.655 19.000 0.275 0.000 1.254 125 A HN 0.807 nan 8.150 nan 0.000 0.453 126 E N 0.740 121.059 120.200 0.198 0.000 2.299 126 E HA 0.723 5.073 4.350 0.000 0.000 0.265 126 E C -1.759 174.887 176.600 0.077 0.000 0.911 126 E CA -0.581 55.911 56.400 0.152 0.000 0.789 126 E CB 2.181 31.980 29.700 0.164 0.000 1.246 126 E HN 0.447 nan 8.360 nan 0.000 0.427 127 V N 1.380 121.320 119.914 0.044 0.000 3.007 127 V HA 0.572 4.692 4.120 0.000 0.000 0.311 127 V C -0.520 175.559 176.094 -0.026 0.000 1.120 127 V CA -0.570 61.730 62.300 -0.000 0.000 0.980 127 V CB 1.881 33.705 31.823 0.003 0.000 1.033 127 V HN 0.939 nan 8.190 nan 0.000 0.429 128 A N 2.115 124.928 122.820 -0.011 0.000 2.520 128 A HA 0.322 4.642 4.320 0.000 0.000 0.235 128 A C -0.001 177.589 177.584 0.011 0.000 1.065 128 A CA 0.328 52.376 52.037 0.019 0.000 0.764 128 A CB -0.358 18.657 19.000 0.025 0.000 1.002 128 A HN 0.948 nan 8.150 nan 0.000 0.502 129 H N -0.128 118.989 119.070 0.078 0.000 2.757 129 H HA 0.122 4.678 4.556 0.000 0.000 0.370 129 H C 0.926 176.325 175.328 0.118 0.000 1.172 129 H CA 1.236 57.350 56.048 0.110 0.000 1.426 129 H CB 0.095 29.920 29.762 0.105 0.000 1.438 129 H HN 0.754 nan 8.280 nan 0.000 0.612 130 Y N 1.435 121.840 120.300 0.174 0.000 2.062 130 Y HA -0.293 4.257 4.550 0.000 0.000 0.276 130 Y C 2.306 178.254 175.900 0.080 0.000 1.189 130 Y CA 2.318 60.477 58.100 0.099 0.000 1.130 130 Y CB -0.720 37.793 38.460 0.088 0.000 0.959 130 Y HN 0.743 nan 8.280 nan 0.000 0.499 131 G N -0.181 108.597 108.800 -0.037 0.000 2.813 131 G HA2 0.054 4.014 3.960 0.000 0.000 0.209 131 G HA3 0.054 4.014 3.960 0.000 0.000 0.209 131 G C 0.166 175.003 174.900 -0.105 0.000 1.150 131 G CA 0.436 45.437 45.100 -0.166 0.000 0.785 131 G HN 0.590 nan 8.290 nan 0.000 0.535 132 E N -0.464 119.714 120.200 -0.037 0.000 2.334 132 E HA 0.591 4.941 4.350 0.000 0.000 0.256 132 E C -1.135 175.456 176.600 -0.015 0.000 0.958 132 E CA -0.871 55.524 56.400 -0.008 0.000 0.821 132 E CB 1.086 30.810 29.700 0.040 0.000 1.269 132 E HN 0.017 nan 8.360 nan 0.000 0.413 133 T N -1.231 113.321 114.554 -0.003 0.000 2.840 133 T HA 0.595 4.945 4.350 0.000 0.000 0.287 133 T C -0.628 174.075 174.700 0.005 0.000 0.991 133 T CA -0.928 61.167 62.100 -0.008 0.000 0.964 133 T CB 1.091 69.951 68.868 -0.014 0.000 0.954 133 T HN 0.560 nan 8.240 nan 0.000 0.438 134 K N 2.505 122.907 120.400 0.003 0.000 2.579 134 K HA 0.275 4.595 4.320 0.000 0.000 0.257 134 K C -0.887 175.710 176.600 -0.005 0.000 0.950 134 K CA -0.665 55.627 56.287 0.009 0.000 0.862 134 K CB 1.818 34.337 32.500 0.032 0.000 1.317 134 K HN 0.622 nan 8.250 nan 0.000 0.436 135 R N 3.758 124.251 120.500 -0.011 0.000 2.449 135 R HA 0.150 4.490 4.340 0.000 0.000 0.296 135 R C -2.205 174.073 176.300 -0.037 0.000 1.047 135 R CA -1.533 54.551 56.100 -0.026 0.000 1.018 135 R CB 0.080 30.360 30.300 -0.033 0.000 0.962 135 R HN 0.380 nan 8.270 nan 0.000 0.428 136 P HA -0.142 nan 4.420 nan 0.000 0.264 136 P C -0.858 176.397 177.300 -0.074 0.000 1.173 136 P CA 0.798 63.864 63.100 -0.057 0.000 0.761 136 P CB 0.445 32.093 31.700 -0.087 0.000 0.794 137 E N 2.141 122.311 120.200 -0.050 0.000 2.171 137 E HA 0.442 4.792 4.350 0.000 0.000 0.271 137 E C -0.527 175.972 176.600 -0.168 0.000 0.916 137 E CA -0.699 55.618 56.400 -0.139 0.000 0.774 137 E CB 1.195 30.880 29.700 -0.026 0.000 1.128 137 E HN 0.328 nan 8.360 nan 0.000 0.403 138 L N 3.121 124.141 121.223 -0.338 0.000 2.325 138 L HA 0.515 4.855 4.340 0.000 0.000 0.278 138 L C -0.970 175.602 176.870 -0.496 0.000 1.023 138 L CA -0.930 53.756 54.840 -0.256 0.000 0.811 138 L CB 0.675 42.617 42.059 -0.194 0.000 1.249 138 L HN 0.526 nan 8.230 nan 0.000 0.431 139 Y N 1.474 121.761 120.300 -0.021 0.000 2.462 139 Y HA 0.539 5.089 4.550 0.000 0.000 0.346 139 Y C -0.188 175.685 175.900 -0.045 0.000 0.976 139 Y CA -0.817 57.265 58.100 -0.031 0.000 1.044 139 Y CB 2.096 40.556 38.460 -0.001 0.000 1.230 139 Y HN 0.416 nan 8.280 nan 0.000 0.455 140 R N 3.939 124.484 120.500 0.075 0.000 2.412 140 R HA 0.515 4.855 4.340 0.000 0.000 0.304 140 R C -2.067 174.226 176.300 -0.012 0.000 1.066 140 R CA -0.646 55.452 56.100 -0.004 0.000 0.923 140 R CB 0.406 30.675 30.300 -0.052 0.000 1.156 140 R HN 0.743 nan 8.270 nan 0.000 0.513 141 I N 3.847 124.400 120.570 -0.028 0.000 2.331 141 I HA 0.195 4.365 4.170 0.000 0.000 0.292 141 I C 0.976 177.045 176.117 -0.081 0.000 0.998 141 I CA -0.150 61.122 61.300 -0.047 0.000 1.267 141 I CB 1.799 39.786 38.000 -0.021 0.000 1.386 141 I HN 0.541 nan 8.210 nan 0.000 0.476 142 T N 1.792 116.267 114.554 -0.131 0.000 2.912 142 T HA 0.284 4.635 4.350 0.000 0.000 0.280 142 T C 1.109 175.661 174.700 -0.247 0.000 0.989 142 T CA -0.459 61.540 62.100 -0.167 0.000 0.995 142 T CB 0.553 69.246 68.868 -0.291 0.000 1.077 142 T HN 0.571 nan 8.240 nan 0.000 0.531 143 Y N 0.316 120.567 120.300 -0.082 0.000 2.538 143 Y HA -0.016 4.534 4.550 0.000 0.000 0.287 143 Y C 1.229 177.005 175.900 -0.206 0.000 1.157 143 Y CA 0.957 59.023 58.100 -0.056 0.000 1.338 143 Y CB -1.229 37.243 38.460 0.019 0.000 0.970 143 Y HN 0.669 nan 8.280 nan 0.000 0.564 144 D N -1.529 118.360 120.400 -0.852 0.000 2.398 144 D HA 0.246 4.886 4.640 0.000 0.000 0.210 144 D C 1.743 177.759 176.300 -0.474 0.000 1.094 144 D CA 0.281 53.666 54.000 -1.025 0.000 0.839 144 D CB 0.073 40.050 40.800 -1.373 0.000 0.963 144 D HN 0.414 nan 8.370 nan 0.000 0.506 145 G N -0.320 108.300 108.800 -0.300 0.000 2.159 145 G HA2 -0.237 3.723 3.960 0.000 0.000 0.227 145 G HA3 -0.237 3.723 3.960 0.000 0.000 0.227 145 G C 0.117 174.922 174.900 -0.158 0.000 0.986 145 G CA 0.045 45.050 45.100 -0.160 0.000 0.651 145 G HN 0.336 nan 8.290 nan 0.000 0.523 146 S N 0.328 115.891 115.700 -0.228 0.000 2.474 146 S HA 0.606 5.076 4.470 0.000 0.000 0.276 146 S C 0.186 174.712 174.600 -0.122 0.000 1.227 146 S CA -0.125 57.968 58.200 -0.177 0.000 1.050 146 S CB 1.258 64.323 63.200 -0.224 0.000 0.939 146 S HN 0.793 nan 8.310 nan 0.000 0.490 147 I N 3.049 123.578 120.570 -0.069 0.000 2.406 147 I HA 0.773 4.943 4.170 0.000 0.000 0.290 147 I C -0.573 175.548 176.117 0.007 0.000 0.999 147 I CA -0.632 60.659 61.300 -0.016 0.000 1.124 147 I CB 1.092 39.094 38.000 0.003 0.000 1.289 147 I HN 0.648 nan 8.210 nan 0.000 0.441 148 A N 5.306 128.138 122.820 0.019 0.000 2.413 148 A HA 0.672 4.992 4.320 0.000 0.000 0.307 148 A C -1.533 176.035 177.584 -0.026 0.000 1.087 148 A CA -0.577 51.450 52.037 -0.016 0.000 0.750 148 A CB 1.328 20.291 19.000 -0.062 0.000 1.296 148 A HN 0.736 nan 8.150 nan 0.000 0.423 149 D N 1.667 121.998 120.400 -0.115 0.000 2.404 149 D HA 0.229 4.869 4.640 0.000 0.000 0.267 149 D C -0.447 175.675 176.300 -0.296 0.000 1.194 149 D CA -0.301 53.517 54.000 -0.303 0.000 0.910 149 D CB 0.269 40.751 40.800 -0.530 0.000 1.090 149 D HN 0.513 nan 8.370 nan 0.000 0.511 150 E N 1.507 121.534 120.200 -0.288 0.000 2.422 150 E HA 0.082 4.432 4.350 0.000 0.000 0.260 150 E C -1.665 174.722 176.600 -0.354 0.000 1.108 150 E CA -1.173 55.034 56.400 -0.320 0.000 0.943 150 E CB 0.933 30.407 29.700 -0.377 0.000 0.961 150 E HN 0.301 nan 8.360 nan 0.000 0.443 151 P HA 0.170 nan 4.420 nan 0.000 0.286 151 P C 0.076 177.057 177.300 -0.531 0.000 1.269 151 P CA 0.539 63.358 63.100 -0.469 0.000 0.908 151 P CB 0.578 31.948 31.700 -0.550 0.000 1.395 152 H N -1.330 117.648 119.070 -0.152 0.000 2.545 152 H HA 0.370 4.926 4.556 0.000 0.000 0.251 152 H C 0.190 175.465 175.328 -0.089 0.000 0.934 152 H CA 0.109 56.137 56.048 -0.033 0.000 1.116 152 H CB 0.468 30.288 29.762 0.098 0.000 1.439 152 H HN 0.041 nan 8.280 nan 0.000 0.445 153 F N -1.554 118.274 119.950 -0.203 0.000 2.719 153 F HA 0.642 5.169 4.527 0.000 0.000 0.309 153 F C -2.006 173.703 175.800 -0.153 0.000 1.138 153 F CA -1.401 56.464 58.000 -0.225 0.000 0.943 153 F CB 1.183 39.970 39.000 -0.357 0.000 1.304 153 F HN -0.301 nan 8.300 nan 0.000 0.445 154 V N 2.379 122.285 119.914 -0.013 0.000 2.735 154 V HA 0.786 4.906 4.120 0.000 0.000 0.310 154 V C -1.028 175.104 176.094 0.064 0.000 1.061 154 V CA -0.828 61.441 62.300 -0.052 0.000 0.913 154 V CB 2.140 33.931 31.823 -0.054 0.000 1.005 154 V HN 0.815 nan 8.190 nan 0.000 0.428 155 V N 5.215 125.155 119.914 0.044 0.000 2.656 155 V HA 0.632 4.752 4.120 0.000 0.000 0.307 155 V C -0.383 175.721 176.094 0.016 0.000 1.051 155 V CA -0.435 61.899 62.300 0.058 0.000 0.893 155 V CB 1.943 33.821 31.823 0.091 0.000 0.999 155 V HN 0.859 nan 8.190 nan 0.000 0.426 156 M N 2.379 121.983 119.600 0.006 0.000 2.501 156 M HA 0.751 5.231 4.480 0.000 0.000 0.293 156 M C 0.200 176.493 176.300 -0.013 0.000 1.192 156 M CA -0.070 55.220 55.300 -0.018 0.000 0.886 156 M CB 2.472 35.037 32.600 -0.059 0.000 1.710 156 M HN 1.017 nan 8.290 nan 0.000 0.457 157 G N 1.129 109.924 108.800 -0.008 0.000 2.819 157 G HA2 0.250 4.210 3.960 0.000 0.000 0.682 157 G HA3 0.250 4.210 3.960 0.000 0.000 0.682 157 G C 0.149 175.056 174.900 0.012 0.000 1.481 157 G CA -0.153 44.948 45.100 0.002 0.000 0.904 157 G HN 1.609 nan 8.290 nan 0.000 0.563 158 G N -0.680 108.129 108.800 0.015 0.000 2.578 158 G HA2 0.238 4.198 3.960 0.000 0.000 0.284 158 G HA3 0.238 4.198 3.960 0.000 0.000 0.284 158 G C 0.897 175.806 174.900 0.016 0.000 1.283 158 G CA 1.557 46.667 45.100 0.016 0.000 0.944 158 G HN 2.896 nan 8.290 nan 0.000 0.558 159 T N -2.115 112.448 114.554 0.015 0.000 2.747 159 T HA 0.564 4.914 4.350 0.000 0.000 0.301 159 T C 1.513 176.224 174.700 0.019 0.000 0.952 159 T CA 0.805 62.914 62.100 0.016 0.000 0.983 159 T CB 0.875 69.751 68.868 0.014 0.000 0.930 159 T HN 1.458 nan 8.240 nan 0.000 0.494 160 T N 1.610 116.177 114.554 0.022 0.000 3.009 160 T HA 0.034 4.384 4.350 0.000 0.000 0.258 160 T C 1.464 176.184 174.700 0.033 0.000 1.063 160 T CA 0.336 62.453 62.100 0.028 0.000 1.139 160 T CB -0.190 68.695 68.868 0.028 0.000 0.890 160 T HN 0.584 nan 8.240 nan 0.000 0.471 161 E N 2.607 122.824 120.200 0.028 0.000 2.049 161 E HA -0.072 4.278 4.350 0.000 0.000 0.198 161 E C -0.510 176.107 176.600 0.029 0.000 1.007 161 E CA 1.675 58.093 56.400 0.029 0.000 0.809 161 E CB -1.654 28.060 29.700 0.022 0.000 0.749 161 E HN 0.465 nan 8.360 nan 0.000 0.450 162 P HA -0.057 nan 4.420 nan 0.000 0.221 162 P C 0.988 178.293 177.300 0.008 0.000 1.150 162 P CA 1.047 64.154 63.100 0.012 0.000 0.800 162 P CB 0.075 31.780 31.700 0.009 0.000 0.787 163 I N -0.717 119.861 120.570 0.013 0.000 2.400 163 I HA -0.103 4.067 4.170 0.000 0.000 0.248 163 I C 2.370 178.490 176.117 0.005 0.000 1.109 163 I CA 1.037 62.339 61.300 0.003 0.000 1.425 163 I CB -0.940 37.068 38.000 0.013 0.000 1.094 163 I HN -0.126 nan 8.210 nan 0.000 0.425 164 A N 1.450 124.307 122.820 0.061 0.000 1.940 164 A HA -0.224 4.096 4.320 0.000 0.000 0.219 164 A C 2.038 179.675 177.584 0.087 0.000 1.176 164 A CA 2.034 54.159 52.037 0.148 0.000 0.631 164 A CB -0.697 18.404 19.000 0.168 0.000 0.814 164 A HN 0.415 nan 8.150 nan 0.000 0.446 165 N N 0.564 119.289 118.700 0.042 0.000 2.084 165 N HA -0.093 4.647 4.740 0.000 0.000 0.190 165 N C 1.925 177.423 175.510 -0.020 0.000 1.030 165 N CA 1.700 54.763 53.050 0.021 0.000 0.849 165 N CB -0.748 37.749 38.487 0.016 0.000 1.012 165 N HN 0.460 nan 8.380 nan 0.000 0.423 166 A N 1.520 124.316 122.820 -0.040 0.000 1.865 166 A HA -0.099 4.221 4.320 0.000 0.000 0.217 166 A C 2.405 179.915 177.584 -0.122 0.000 1.191 166 A CA 1.102 53.101 52.037 -0.063 0.000 0.623 166 A CB -0.959 18.009 19.000 -0.054 0.000 0.826 166 A HN 0.216 nan 8.150 nan 0.000 0.444 167 L N -0.784 120.300 121.223 -0.232 0.000 1.971 167 L HA -0.303 4.037 4.340 0.000 0.000 0.215 167 L C 2.624 179.275 176.870 -0.365 0.000 1.072 167 L CA 2.212 56.764 54.840 -0.480 0.000 0.758 167 L CB -0.602 40.786 42.059 -1.118 0.000 0.889 167 L HN 0.384 nan 8.230 nan 0.000 0.433 168 K N 0.056 120.316 120.400 -0.233 0.000 2.049 168 K HA -0.277 4.043 4.320 0.000 0.000 0.219 168 K C 1.777 178.380 176.600 0.005 0.000 1.056 168 K CA 2.516 58.801 56.287 -0.003 0.000 0.946 168 K CB -0.287 32.264 32.500 0.085 0.000 0.723 168 K HN 0.561 nan 8.250 nan 0.000 0.453 169 E N -0.264 119.926 120.200 -0.016 0.000 2.489 169 E HA -0.025 4.325 4.350 0.000 0.000 0.193 169 E C 0.855 177.443 176.600 -0.020 0.000 1.057 169 E CA 0.799 57.194 56.400 -0.009 0.000 0.866 169 E CB 0.438 30.133 29.700 -0.008 0.000 0.916 169 E HN 0.188 nan 8.360 nan 0.000 0.500 170 S N -0.316 115.366 115.700 -0.030 0.000 2.749 170 S HA 0.113 4.583 4.470 0.000 0.000 0.246 170 S C -0.538 174.060 174.600 -0.004 0.000 1.023 170 S CA -0.870 57.312 58.200 -0.030 0.000 1.012 170 S CB -0.220 62.956 63.200 -0.041 0.000 0.942 170 S HN 0.365 nan 8.310 nan 0.000 0.531 171 Y N 2.061 122.272 120.300 -0.148 0.000 2.338 171 Y HA 0.707 5.257 4.550 0.000 0.000 0.328 171 Y C -0.388 175.441 175.900 -0.118 0.000 0.965 171 Y CA -0.979 57.028 58.100 -0.155 0.000 1.208 171 Y CB 0.897 39.204 38.460 -0.255 0.000 1.132 171 Y HN 0.342 nan 8.280 nan 0.000 0.469 172 A N 5.652 128.123 122.820 -0.581 0.000 2.325 172 A HA 0.572 4.892 4.320 0.000 0.000 0.333 172 A C -0.495 176.529 177.584 -0.932 0.000 1.155 172 A CA -0.824 50.854 52.037 -0.598 0.000 0.814 172 A CB 0.620 19.446 19.000 -0.290 0.000 1.206 172 A HN 0.853 nan 8.150 nan 0.000 0.482 173 E N 0.507 120.309 120.200 -0.663 0.000 2.351 173 E HA 0.266 4.616 4.350 0.000 0.000 0.255 173 E C -0.282 176.220 176.600 -0.165 0.000 1.188 173 E CA -0.353 55.811 56.400 -0.393 0.000 0.940 173 E CB 0.177 29.850 29.700 -0.046 0.000 1.094 173 E HN 0.693 nan 8.360 nan 0.000 0.474 174 N N -0.958 117.726 118.700 -0.027 0.000 2.696 174 N HA -0.262 4.478 4.740 0.000 0.000 0.249 174 N C -0.768 174.742 175.510 -0.000 0.000 1.090 174 N CA 0.123 53.178 53.050 0.009 0.000 0.716 174 N CB -0.796 37.690 38.487 -0.001 0.000 1.020 174 N HN 0.622 nan 8.380 nan 0.000 0.548 175 A N 0.223 123.035 122.820 -0.013 0.000 2.346 175 A HA 0.450 4.770 4.320 0.000 0.000 0.252 175 A C 0.867 178.474 177.584 0.037 0.000 1.089 175 A CA 0.194 52.220 52.037 -0.018 0.000 0.797 175 A CB 0.675 19.643 19.000 -0.054 0.000 1.047 175 A HN 0.339 nan 8.150 nan 0.000 0.494 176 S N -0.347 115.352 115.700 -0.001 0.000 2.580 176 S HA 0.094 4.565 4.470 0.000 0.000 0.266 176 S C 1.267 175.825 174.600 -0.069 0.000 1.354 176 S CA 0.137 58.332 58.200 -0.008 0.000 1.008 176 S CB 0.090 63.273 63.200 -0.028 0.000 0.898 176 S HN 1.192 nan 8.310 nan 0.000 0.555 177 L N 3.555 124.697 121.223 -0.134 0.000 1.989 177 L HA -0.013 4.327 4.340 0.000 0.000 0.211 177 L C 2.853 179.578 176.870 -0.242 0.000 1.071 177 L CA 2.919 57.542 54.840 -0.362 0.000 0.749 177 L CB -1.643 40.223 42.059 -0.321 0.000 0.890 177 L HN 1.020 nan 8.230 nan 0.000 0.431 178 T N -2.249 112.222 114.554 -0.139 0.000 2.929 178 T HA -0.150 4.200 4.350 0.000 0.000 0.271 178 T C 1.419 176.070 174.700 -0.082 0.000 1.085 178 T CA 1.689 63.729 62.100 -0.099 0.000 1.125 178 T CB -0.474 68.355 68.868 -0.066 0.000 0.874 178 T HN 0.494 nan 8.240 nan 0.000 0.494 179 D N 1.605 121.959 120.400 -0.077 0.000 2.084 179 D HA 0.172 4.812 4.640 0.000 0.000 0.199 179 D C 2.611 178.876 176.300 -0.058 0.000 0.981 179 D CA 1.457 55.422 54.000 -0.060 0.000 0.841 179 D CB -0.936 39.833 40.800 -0.052 0.000 0.997 179 D HN 0.488 nan 8.370 nan 0.000 0.454 180 A N 0.555 123.336 122.820 -0.066 0.000 1.971 180 A HA -0.237 4.083 4.320 0.000 0.000 0.222 180 A C 2.068 179.616 177.584 -0.061 0.000 1.182 180 A CA 1.436 53.449 52.037 -0.041 0.000 0.649 180 A CB -0.889 18.066 19.000 -0.075 0.000 0.818 180 A HN 0.230 nan 8.150 nan 0.000 0.458 181 L N -0.357 120.806 121.223 -0.101 0.000 2.005 181 L HA -0.138 4.202 4.340 0.000 0.000 0.207 181 L C 2.612 179.455 176.870 -0.045 0.000 1.072 181 L CA 2.078 56.873 54.840 -0.076 0.000 0.744 181 L CB -0.684 41.323 42.059 -0.086 0.000 0.895 181 L HN 0.395 nan 8.230 nan 0.000 0.433 182 R N -0.471 120.002 120.500 -0.044 0.000 2.080 182 R HA -0.182 4.158 4.340 0.000 0.000 0.236 182 R C 2.263 178.545 176.300 -0.030 0.000 1.137 182 R CA 2.024 58.104 56.100 -0.034 0.000 0.943 182 R CB -0.828 29.452 30.300 -0.033 0.000 0.846 182 R HN 0.373 nan 8.270 nan 0.000 0.431 183 I N 0.984 121.537 120.570 -0.029 0.000 2.185 183 I HA -0.344 3.826 4.170 0.000 0.000 0.246 183 I C 2.705 178.802 176.117 -0.034 0.000 1.088 183 I CA 1.658 62.942 61.300 -0.026 0.000 1.347 183 I CB -0.514 37.483 38.000 -0.005 0.000 1.041 183 I HN 0.253 nan 8.210 nan 0.000 0.415 184 A N 0.169 122.974 122.820 -0.026 0.000 1.872 184 A HA -0.091 4.229 4.320 0.000 0.000 0.214 184 A C 2.419 179.991 177.584 -0.020 0.000 1.187 184 A CA 1.427 53.449 52.037 -0.027 0.000 0.614 184 A CB -0.864 18.130 19.000 -0.010 0.000 0.826 184 A HN 0.219 nan 8.150 nan 0.000 0.442 185 V N 0.019 119.923 119.914 -0.017 0.000 2.358 185 V HA -0.219 3.901 4.120 0.000 0.000 0.246 185 V C 3.045 179.130 176.094 -0.015 0.000 1.047 185 V CA 1.809 64.103 62.300 -0.011 0.000 1.035 185 V CB -1.194 30.623 31.823 -0.011 0.000 0.658 185 V HN 0.606 nan 8.190 nan 0.000 0.452 186 A N 0.274 123.081 122.820 -0.021 0.000 1.865 186 A HA -0.171 4.149 4.320 0.000 0.000 0.217 186 A C 2.452 180.021 177.584 -0.025 0.000 1.191 186 A CA 2.208 54.232 52.037 -0.022 0.000 0.623 186 A CB -0.953 18.032 19.000 -0.026 0.000 0.826 186 A HN 0.586 nan 8.150 nan 0.000 0.444 187 A N -0.677 122.121 122.820 -0.037 0.000 1.978 187 A HA -0.076 4.244 4.320 0.000 0.000 0.220 187 A C 2.153 179.722 177.584 -0.026 0.000 1.170 187 A CA 1.585 53.594 52.037 -0.046 0.000 0.636 187 A CB -0.558 18.392 19.000 -0.082 0.000 0.810 187 A HN 0.491 nan 8.150 nan 0.000 0.448 188 L N -1.076 120.137 121.223 -0.016 0.000 2.156 188 L HA -0.147 4.193 4.340 0.000 0.000 0.208 188 L C 2.778 179.647 176.870 -0.002 0.000 1.095 188 L CA 0.774 55.612 54.840 -0.003 0.000 0.770 188 L CB -0.366 41.695 42.059 0.004 0.000 0.914 188 L HN 0.385 nan 8.230 nan 0.000 0.439 189 R N 0.477 120.974 120.500 -0.005 0.000 2.122 189 R HA -0.153 4.187 4.340 0.000 0.000 0.236 189 R C 1.373 177.672 176.300 -0.003 0.000 1.129 189 R CA 1.181 57.279 56.100 -0.004 0.000 0.925 189 R CB -0.971 29.325 30.300 -0.007 0.000 0.850 189 R HN 0.331 nan 8.270 nan 0.000 0.431 206 A N 0.500 123.325 122.820 0.008 0.000 2.635 206 A HA 0.705 5.025 4.320 0.000 0.000 0.279 206 A C 1.091 178.682 177.584 0.011 0.000 1.122 206 A CA 0.842 52.884 52.037 0.009 0.000 0.965 206 A CB 0.245 19.249 19.000 0.006 0.000 1.221 206 A HN 1.246 nan 8.150 nan 0.000 0.566 207 S N -0.034 115.673 115.700 0.012 0.000 2.602 207 S HA 0.513 4.983 4.470 0.000 0.000 0.240 207 S C 0.045 174.658 174.600 0.022 0.000 0.992 207 S CA -0.241 57.968 58.200 0.015 0.000 0.971 207 S CB -0.052 63.155 63.200 0.012 0.000 0.855 207 S HN 0.359 nan 8.310 nan 0.000 0.481 208 L N 1.472 122.710 121.223 0.025 0.000 2.333 208 L HA 0.575 4.915 4.340 0.000 0.000 0.269 208 L C -0.213 176.684 176.870 0.045 0.000 1.010 208 L CA -0.517 54.344 54.840 0.034 0.000 0.818 208 L CB 2.032 44.108 42.059 0.028 0.000 1.306 208 L HN 0.133 nan 8.230 nan 0.000 0.430 209 E N 1.481 121.719 120.200 0.062 0.000 2.158 209 E HA 0.521 4.871 4.350 0.000 0.000 0.271 209 E C -1.491 175.163 176.600 0.091 0.000 0.911 209 E CA -0.486 55.963 56.400 0.081 0.000 0.767 209 E CB 2.731 32.492 29.700 0.102 0.000 1.120 209 E HN 0.184 nan 8.360 nan 0.000 0.405 210 V N 1.810 121.772 119.914 0.080 0.000 2.709 210 V HA 0.820 4.940 4.120 0.000 0.000 0.308 210 V C -0.506 175.627 176.094 0.066 0.000 1.062 210 V CA -0.568 61.780 62.300 0.080 0.000 0.901 210 V CB 1.654 33.500 31.823 0.038 0.000 1.003 210 V HN 0.800 nan 8.190 nan 0.000 0.425 211 A N 3.584 126.469 122.820 0.108 0.000 2.610 211 A HA 0.994 5.314 4.320 0.000 0.000 0.291 211 A C -1.152 176.504 177.584 0.119 0.000 1.086 211 A CA -0.358 51.667 52.037 -0.019 0.000 0.677 211 A CB 2.250 21.142 19.000 -0.180 0.000 1.278 211 A HN 1.805 nan 8.150 nan 0.000 0.414 212 V N -1.674 118.237 119.914 -0.005 0.000 2.925 212 V HA 0.784 4.904 4.120 0.000 0.000 0.311 212 V C -1.378 174.808 176.094 0.153 0.000 1.104 212 V CA -0.927 61.481 62.300 0.180 0.000 0.954 212 V CB 1.616 33.581 31.823 0.236 0.000 1.022 212 V HN 0.731 nan 8.190 nan 0.000 0.427 213 L N 3.272 124.632 121.223 0.227 0.000 2.302 213 L HA 0.472 4.812 4.340 0.000 0.000 0.285 213 L C 0.097 177.016 176.870 0.082 0.000 1.090 213 L CA 0.437 55.391 54.840 0.189 0.000 0.866 213 L CB -0.128 42.056 42.059 0.208 0.000 1.244 213 L HN 0.852 nan 8.230 nan 0.000 0.435 214 D N 2.531 122.992 120.400 0.101 0.000 2.352 214 D HA 0.234 4.874 4.640 0.000 0.000 0.245 214 D C 0.999 177.346 176.300 0.079 0.000 1.224 214 D CA 0.012 54.068 54.000 0.093 0.000 0.879 214 D CB 1.380 42.245 40.800 0.107 0.000 1.057 214 D HN 0.553 nan 8.370 nan 0.000 0.491 215 A N 4.193 127.036 122.820 0.037 0.000 2.239 215 A HA -0.134 4.186 4.320 0.000 0.000 0.209 215 A C 1.853 179.510 177.584 0.122 0.000 1.171 215 A CA 0.453 52.521 52.037 0.052 0.000 0.768 215 A CB -0.233 18.761 19.000 -0.010 0.000 0.790 215 A HN 0.516 nan 8.150 nan 0.000 0.478 216 N N 0.188 118.972 118.700 0.141 0.000 2.336 216 N HA -0.016 4.724 4.740 0.000 0.000 0.177 216 N C 0.522 176.218 175.510 0.312 0.000 1.018 216 N CA 0.243 53.423 53.050 0.216 0.000 0.878 216 N CB -0.089 38.487 38.487 0.150 0.000 0.997 216 N HN 0.302 nan 8.380 nan 0.000 0.433 217 R N 1.095 121.699 120.500 0.175 0.000 2.623 217 R HA 0.023 4.363 4.340 0.000 0.000 0.271 217 R C -1.619 174.707 176.300 0.043 0.000 1.043 217 R CA -0.899 55.249 56.100 0.081 0.000 1.083 217 R CB -0.201 30.137 30.300 0.064 0.000 0.974 217 R HN 0.202 nan 8.270 nan 0.000 0.436 218 P HA -0.092 nan 4.420 nan 0.000 0.215 218 P C 1.007 178.263 177.300 -0.073 0.000 1.157 218 P CA 1.338 64.221 63.100 -0.362 0.000 0.863 218 P CB 0.264 31.696 31.700 -0.446 0.000 0.787 219 R N -2.031 118.453 120.500 -0.026 0.000 2.306 219 R HA 0.208 4.548 4.340 0.000 0.000 0.183 219 R C 0.390 176.709 176.300 0.032 0.000 0.937 219 R CA -0.009 56.106 56.100 0.025 0.000 1.118 219 R CB 0.690 30.991 30.300 0.002 0.000 1.224 219 R HN -0.073 nan 8.270 nan 0.000 0.597 220 R N 0.734 121.249 120.500 0.024 0.000 2.207 220 R HA 0.322 4.662 4.340 0.000 0.000 0.334 220 R C 0.086 176.440 176.300 0.089 0.000 1.013 220 R CA 0.151 56.281 56.100 0.050 0.000 0.858 220 R CB 1.785 32.112 30.300 0.045 0.000 1.094 220 R HN 0.292 nan 8.270 nan 0.000 0.457 221 A N 4.441 127.334 122.820 0.123 0.000 2.021 221 A HA -0.023 4.297 4.320 0.000 0.000 0.216 221 A C 0.593 178.289 177.584 0.187 0.000 1.163 221 A CA 0.264 52.384 52.037 0.139 0.000 0.676 221 A CB 0.057 19.135 19.000 0.131 0.000 0.818 221 A HN 0.642 nan 8.150 nan 0.000 0.453 222 F N 1.466 121.473 119.950 0.094 0.000 2.504 222 F HA 0.446 4.973 4.527 0.000 0.000 0.369 222 F C 0.620 176.479 175.800 0.099 0.000 1.082 222 F CA -0.008 58.064 58.000 0.120 0.000 1.216 222 F CB 0.342 39.410 39.000 0.113 0.000 1.108 222 F HN 0.133 nan 8.300 nan 0.000 0.554 223 R N 6.951 127.128 120.500 -0.538 0.000 2.548 223 R HA 0.388 4.728 4.340 0.000 0.000 0.280 223 R C -1.000 175.006 176.300 -0.491 0.000 1.061 223 R CA -0.753 55.149 56.100 -0.329 0.000 0.915 223 R CB 1.557 31.791 30.300 -0.110 0.000 1.210 223 R HN 0.831 nan 8.270 nan 0.000 0.442 224 R N 3.034 123.359 120.500 -0.291 0.000 2.541 224 R HA 0.583 4.923 4.340 0.000 0.000 0.254 224 R C -0.046 176.207 176.300 -0.079 0.000 1.130 224 R CA -0.726 55.269 56.100 -0.175 0.000 1.152 224 R CB 0.741 31.019 30.300 -0.036 0.000 1.222 224 R HN 0.425 nan 8.270 nan 0.000 0.579 225 I N 0.510 121.058 120.570 -0.037 0.000 2.563 225 I HA 0.126 4.296 4.170 0.000 0.000 0.281 225 I C -0.009 176.107 176.117 -0.002 0.000 1.110 225 I CA -0.147 61.141 61.300 -0.020 0.000 1.073 225 I CB 2.310 40.295 38.000 -0.026 0.000 1.215 225 I HN 0.667 nan 8.210 nan 0.000 0.460 226 T N 2.456 117.012 114.554 0.003 0.000 3.046 226 T HA 0.255 4.605 4.350 0.000 0.000 0.242 226 T C 0.948 175.655 174.700 0.011 0.000 1.018 226 T CA 0.689 62.797 62.100 0.013 0.000 1.131 226 T CB 0.657 69.535 68.868 0.017 0.000 0.904 226 T HN 0.717 nan 8.240 nan 0.000 0.459 227 G N 0.996 109.799 108.800 0.006 0.000 3.366 227 G HA2 0.348 4.308 3.960 0.000 0.000 0.179 227 G HA3 0.348 4.308 3.960 0.000 0.000 0.179 227 G C 1.249 176.149 174.900 0.001 0.000 1.143 227 G CA 0.435 45.538 45.100 0.005 0.000 0.810 227 G HN 0.209 nan 8.290 nan 0.000 0.697 228 S N 0.771 116.471 115.700 0.001 0.000 2.387 228 S HA -0.130 4.340 4.470 0.000 0.000 0.230 228 S C 2.522 177.120 174.600 -0.004 0.000 1.035 228 S CA 2.139 60.338 58.200 -0.001 0.000 1.014 228 S CB -0.788 62.411 63.200 -0.001 0.000 0.836 228 S HN 1.103 nan 8.310 nan 0.000 0.466 229 A N 1.880 124.697 122.820 -0.004 0.000 1.933 229 A HA 0.074 4.394 4.320 0.000 0.000 0.218 229 A C 2.188 179.765 177.584 -0.012 0.000 1.175 229 A CA 1.382 53.415 52.037 -0.008 0.000 0.628 229 A CB -0.775 18.221 19.000 -0.007 0.000 0.814 229 A HN 0.526 nan 8.150 nan 0.000 0.444 230 L N -0.812 120.405 121.223 -0.009 0.000 1.948 230 L HA -0.268 4.072 4.340 0.000 0.000 0.212 230 L C 2.744 179.607 176.870 -0.012 0.000 1.074 230 L CA 2.170 57.004 54.840 -0.011 0.000 0.753 230 L CB -0.780 41.276 42.059 -0.004 0.000 0.888 230 L HN 0.495 nan 8.230 nan 0.000 0.432 231 Q N -0.410 119.385 119.800 -0.007 0.000 2.165 231 Q HA -0.358 3.982 4.340 0.000 0.000 0.215 231 Q C 2.131 178.124 176.000 -0.011 0.000 1.010 231 Q CA 2.509 58.308 55.803 -0.007 0.000 0.896 231 Q CB -0.473 28.262 28.738 -0.005 0.000 0.956 231 Q HN 0.742 nan 8.270 nan 0.000 0.413 232 A N 0.493 123.306 122.820 -0.012 0.000 1.859 232 A HA -0.218 4.102 4.320 0.000 0.000 0.217 232 A C 2.032 179.604 177.584 -0.019 0.000 1.198 232 A CA 1.769 53.798 52.037 -0.014 0.000 0.629 232 A CB -0.847 18.145 19.000 -0.013 0.000 0.830 232 A HN 0.354 nan 8.150 nan 0.000 0.446 233 L N -0.370 120.838 121.223 -0.024 0.000 2.353 233 L HA -0.045 4.295 4.340 0.000 0.000 0.220 233 L C 1.119 177.969 176.870 -0.033 0.000 1.133 233 L CA 0.173 54.993 54.840 -0.034 0.000 0.798 233 L CB -0.525 41.507 42.059 -0.045 0.000 0.922 233 L HN 0.334 nan 8.230 nan 0.000 0.445 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502