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 3ds6_1_B DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.617 176.600 0.028 0.000 1.382 4 E CA 0.000 56.415 56.400 0.025 0.000 0.976 4 E CB 0.000 29.714 29.700 0.024 0.000 0.812 5 R N 1.900 122.438 120.500 0.063 0.000 2.758 5 R HA 0.361 4.699 4.340 -0.002 0.000 0.263 5 R C -1.636 174.674 176.300 0.017 0.000 1.010 5 R CA -0.880 55.268 56.100 0.080 0.000 1.114 5 R CB -0.575 29.858 30.300 0.222 0.000 0.985 5 R HN 0.432 nan 8.270 nan 0.000 0.439 6 P HA 0.035 nan 4.420 nan 0.000 0.277 6 P C -0.577 176.604 177.300 -0.197 0.000 1.271 6 P CA -0.577 62.405 63.100 -0.197 0.000 0.795 6 P CB 0.607 32.116 31.700 -0.319 0.000 1.101 7 T N -1.598 112.871 114.554 -0.142 0.000 2.761 7 T HA 0.410 4.758 4.350 -0.002 0.000 0.296 7 T C 0.086 174.757 174.700 -0.048 0.000 0.934 7 T CA -0.376 61.719 62.100 -0.008 0.000 1.091 7 T CB -0.638 68.234 68.868 0.006 0.000 0.896 7 T HN 0.115 nan 8.240 nan 0.000 0.515 8 F N 2.244 122.213 119.950 0.030 0.000 2.321 8 F HA 0.644 5.168 4.527 -0.004 0.000 0.318 8 F C 0.020 175.955 175.800 0.226 0.000 1.129 8 F CA -0.767 57.270 58.000 0.062 0.000 1.074 8 F CB 0.911 39.888 39.000 -0.038 0.000 1.432 8 F HN 0.795 nan 8.300 nan 0.000 0.502 9 Y N -1.718 118.716 120.300 0.222 0.000 2.521 9 Y HA 0.610 5.158 4.550 -0.003 0.000 0.328 9 Y C -1.203 174.794 175.900 0.161 0.000 1.151 9 Y CA -2.113 56.075 58.100 0.146 0.000 1.054 9 Y CB 0.633 39.151 38.460 0.097 0.000 1.338 9 Y HN 0.470 nan 8.280 nan 0.000 0.453 10 R N 2.221 122.810 120.500 0.147 0.000 2.541 10 R HA 0.722 5.060 4.340 -0.002 0.000 0.254 10 R C -1.123 175.234 176.300 0.095 0.000 1.130 10 R CA -0.920 55.230 56.100 0.083 0.000 1.152 10 R CB 1.229 31.591 30.300 0.103 0.000 1.222 10 R HN 0.903 nan 8.270 nan 0.000 0.579 11 Q N 0.344 120.204 119.800 0.101 0.000 3.111 11 Q HA -0.053 4.285 4.340 -0.002 0.000 0.187 11 Q C -1.884 174.168 176.000 0.087 0.000 1.020 11 Q CA -0.368 55.489 55.803 0.090 0.000 1.085 11 Q CB 0.690 29.477 28.738 0.081 0.000 2.125 11 Q HN 0.713 nan 8.270 nan 0.000 0.556 12 E N 4.907 125.140 120.200 0.054 0.000 2.003 12 E HA 0.341 4.690 4.350 -0.002 0.000 0.279 12 E C -1.218 175.345 176.600 -0.061 0.000 1.132 12 E CA -0.210 56.215 56.400 0.040 0.000 0.888 12 E CB 0.480 30.201 29.700 0.036 0.000 1.056 12 E HN 0.510 nan 8.360 nan 0.000 0.399 13 L N 6.120 127.233 121.223 -0.183 0.000 2.298 13 L HA 0.354 4.693 4.340 -0.002 0.000 0.284 13 L C 0.368 177.042 176.870 -0.327 0.000 1.013 13 L CA -0.497 54.054 54.840 -0.482 0.000 0.824 13 L CB 0.983 42.344 42.059 -1.164 0.000 1.221 13 L HN 0.788 nan 8.230 nan 0.000 0.418 14 N N 2.177 120.768 118.700 -0.181 0.000 1.290 14 N HA -0.235 4.503 4.740 -0.002 0.000 0.157 14 N C 0.355 175.869 175.510 0.007 0.000 0.880 14 N CA 1.078 54.096 53.050 -0.053 0.000 1.001 14 N CB -0.361 38.142 38.487 0.026 0.000 1.277 14 N HN 0.525 nan 8.380 nan 0.000 0.532 15 K N 1.311 121.742 120.400 0.051 0.000 2.444 15 K HA 0.103 4.422 4.320 -0.002 0.000 0.193 15 K C 0.616 177.260 176.600 0.074 0.000 1.024 15 K CA 0.838 57.152 56.287 0.045 0.000 1.077 15 K CB 0.227 32.745 32.500 0.030 0.000 0.833 15 K HN 0.663 nan 8.250 nan 0.000 0.517 16 T N -2.582 112.056 114.554 0.141 0.000 2.887 16 T HA 0.496 4.845 4.350 -0.002 0.000 0.292 16 T C -0.182 174.679 174.700 0.269 0.000 1.087 16 T CA -0.921 61.284 62.100 0.176 0.000 1.009 16 T CB 1.387 70.352 68.868 0.162 0.000 1.203 16 T HN -0.091 nan 8.240 nan 0.000 0.518 17 I N 1.811 122.517 120.570 0.228 0.000 2.396 17 I HA 0.281 4.450 4.170 -0.002 0.000 0.289 17 I C -0.590 175.766 176.117 0.399 0.000 1.056 17 I CA -0.479 60.970 61.300 0.249 0.000 1.365 17 I CB 0.415 38.505 38.000 0.149 0.000 1.407 17 I HN 0.539 nan 8.210 nan 0.000 0.509 18 W N 5.400 126.759 121.300 0.098 0.000 2.365 18 W HA 0.364 5.023 4.660 -0.001 0.000 0.316 18 W C 0.349 176.921 176.519 0.088 0.000 1.164 18 W CA -0.651 56.811 57.345 0.196 0.000 1.204 18 W CB 0.704 30.273 29.460 0.182 0.000 1.213 18 W HN 0.384 nan 8.180 nan 0.000 0.539 19 E N 2.893 123.232 120.200 0.233 0.000 2.593 19 E HA 0.374 4.723 4.350 -0.002 0.000 0.232 19 E C -1.098 175.469 176.600 -0.054 0.000 1.026 19 E CA -0.310 56.107 56.400 0.029 0.000 0.772 19 E CB 0.563 30.253 29.700 -0.017 0.000 1.310 19 E HN 0.309 nan 8.360 nan 0.000 0.413 20 V N 0.940 120.796 119.914 -0.096 0.000 2.881 20 V HA 0.726 4.844 4.120 -0.002 0.000 0.316 20 V C -2.599 173.385 176.094 -0.183 0.000 1.070 20 V CA -2.835 59.367 62.300 -0.164 0.000 0.976 20 V CB 1.391 33.259 31.823 0.074 0.000 1.038 20 V HN 0.380 nan 8.190 nan 0.000 0.446 21 P HA 0.081 nan 4.420 nan 0.000 0.267 21 P C 0.643 177.964 177.300 0.035 0.000 1.201 21 P CA 0.300 63.075 63.100 -0.541 0.000 0.775 21 P CB 0.348 31.635 31.700 -0.687 0.000 0.854 22 E N 3.299 123.495 120.200 -0.007 0.000 2.204 22 E HA -0.250 4.099 4.350 -0.002 0.000 0.195 22 E C 1.537 178.099 176.600 -0.064 0.000 0.990 22 E CA 0.768 57.162 56.400 -0.009 0.000 0.821 22 E CB -0.517 29.105 29.700 -0.129 0.000 0.750 22 E HN 0.433 nan 8.360 nan 0.000 0.477 23 R N 0.622 120.996 120.500 -0.210 0.000 2.127 23 R HA -0.134 4.204 4.340 -0.002 0.000 0.238 23 R C 0.091 176.242 176.300 -0.248 0.000 1.134 23 R CA 0.905 56.813 56.100 -0.320 0.000 0.975 23 R CB -0.762 29.199 30.300 -0.564 0.000 0.865 23 R HN 0.141 nan 8.270 nan 0.000 0.447 24 Y N 2.223 122.578 120.300 0.091 0.000 2.404 24 Y HA 0.266 4.814 4.550 -0.003 0.000 0.344 24 Y C 0.340 176.404 175.900 0.273 0.000 0.995 24 Y CA -0.545 57.650 58.100 0.159 0.000 1.201 24 Y CB 0.742 39.308 38.460 0.176 0.000 1.151 24 Y HN 0.025 nan 8.280 nan 0.000 0.517 25 Q N 2.115 122.164 119.800 0.415 0.000 2.359 25 Q HA 0.318 4.657 4.340 -0.002 0.000 0.275 25 Q C -0.149 176.040 176.000 0.316 0.000 1.082 25 Q CA -0.938 55.080 55.803 0.357 0.000 0.849 25 Q CB 1.523 30.437 28.738 0.293 0.000 1.377 25 Q HN 0.759 nan 8.270 nan 0.000 0.452 26 N N 0.238 119.075 118.700 0.227 0.000 2.699 26 N HA -0.213 4.526 4.740 -0.002 0.000 0.256 26 N C -0.746 174.846 175.510 0.136 0.000 0.993 26 N CA 0.368 53.507 53.050 0.149 0.000 0.759 26 N CB -1.661 36.885 38.487 0.098 0.000 0.906 26 N HN 0.322 nan 8.380 nan 0.000 0.541 27 L N 0.100 121.404 121.223 0.134 0.000 2.453 27 L HA 0.238 4.577 4.340 -0.002 0.000 0.272 27 L C 0.987 177.840 176.870 -0.028 0.000 1.182 27 L CA 0.669 55.547 54.840 0.063 0.000 0.858 27 L CB 1.009 43.087 42.059 0.032 0.000 1.120 27 L HN 0.361 nan 8.230 nan 0.000 0.474 28 S N 3.950 119.622 115.700 -0.046 0.000 2.614 28 S HA 0.636 5.104 4.470 -0.002 0.000 0.288 28 S C -2.755 171.789 174.600 -0.094 0.000 1.137 28 S CA -1.433 56.725 58.200 -0.069 0.000 0.992 28 S CB 1.577 64.765 63.200 -0.020 0.000 1.026 28 S HN 0.276 nan 8.310 nan 0.000 0.486 29 P HA 0.061 nan 4.420 nan 0.000 0.262 29 P C 0.522 177.799 177.300 -0.039 0.000 1.199 29 P CA -0.242 62.792 63.100 -0.109 0.000 0.763 29 P CB 0.391 32.021 31.700 -0.118 0.000 0.790 30 V N 2.606 122.516 119.914 -0.008 0.000 4.308 30 V HA 0.411 4.529 4.120 -0.002 0.000 0.265 30 V C 1.100 177.218 176.094 0.039 0.000 0.981 30 V CA 0.153 62.461 62.300 0.014 0.000 0.740 30 V CB -1.227 30.605 31.823 0.014 0.000 1.144 30 V HN 0.507 nan 8.190 nan 0.000 0.363 31 G N 0.324 109.169 108.800 0.076 0.000 2.605 31 G HA2 0.420 4.378 3.960 -0.002 0.000 0.301 31 G HA3 0.420 4.378 3.960 -0.002 0.000 0.301 31 G C 0.271 175.237 174.900 0.111 0.000 0.881 31 G CA 0.709 45.870 45.100 0.102 0.000 1.553 31 G HN 1.065 nan 8.290 nan 0.000 0.483 32 S N 0.339 116.071 115.700 0.054 0.000 3.496 32 S HA -0.183 4.285 4.470 -0.002 0.000 0.772 32 S C 1.692 176.314 174.600 0.036 0.000 2.088 32 S CA 0.619 58.836 58.200 0.028 0.000 2.057 32 S CB -0.204 62.999 63.200 0.004 0.000 0.305 32 S HN 1.524 nan 8.310 nan 0.000 1.046 33 G N 0.196 109.001 108.800 0.009 0.000 3.337 33 G HA2 0.290 4.248 3.960 -0.002 0.000 0.226 33 G HA3 0.290 4.248 3.960 -0.002 0.000 0.226 33 G C 1.073 175.944 174.900 -0.048 0.000 1.295 33 G CA 0.644 45.746 45.100 0.004 0.000 1.427 33 G HN 1.064 nan 8.290 nan 0.000 0.535 34 A N -0.128 122.639 122.820 -0.088 0.000 1.929 34 A HA 0.101 4.419 4.320 -0.002 0.000 0.216 34 A C 1.651 178.945 177.584 -0.483 0.000 1.176 34 A CA 0.807 52.659 52.037 -0.308 0.000 0.628 34 A CB -0.148 18.602 19.000 -0.416 0.000 0.816 34 A HN 0.480 nan 8.150 nan 0.000 0.444 35 Y N -1.024 119.257 120.300 -0.032 0.000 2.467 35 Y HA 0.442 4.991 4.550 -0.002 0.000 0.250 35 Y C 1.349 177.218 175.900 -0.051 0.000 1.155 35 Y CA 0.155 58.229 58.100 -0.044 0.000 1.249 35 Y CB 0.309 38.745 38.460 -0.040 0.000 1.146 35 Y HN 0.527 nan 8.280 nan 0.000 0.524 36 G N -0.168 108.668 108.800 0.060 0.000 2.422 36 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.607 36 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.607 36 G C -0.821 174.118 174.900 0.065 0.000 1.270 36 G CA -0.609 44.505 45.100 0.022 0.000 0.992 36 G HN -0.015 nan 8.290 nan 0.000 0.499 37 S N -0.093 115.644 115.700 0.062 0.000 3.065 37 S HA 0.486 4.954 4.470 -0.002 0.000 0.311 37 S C 0.220 174.991 174.600 0.285 0.000 1.204 37 S CA -0.009 58.302 58.200 0.185 0.000 1.040 37 S CB -0.793 62.538 63.200 0.219 0.000 1.436 37 S HN 1.264 nan 8.310 nan 0.000 0.532 38 V N 4.911 124.958 119.914 0.223 0.000 2.555 38 V HA 0.563 4.681 4.120 -0.002 0.000 0.302 38 V C -0.004 176.181 176.094 0.151 0.000 1.038 38 V CA -0.840 61.587 62.300 0.213 0.000 0.887 38 V CB 1.510 33.399 31.823 0.109 0.000 0.991 38 V HN 0.813 nan 8.190 nan 0.000 0.434 39 C N 2.765 122.167 119.300 0.169 0.000 2.802 39 C HA 0.876 5.335 4.460 -0.002 0.000 0.307 39 C C 0.450 175.472 174.990 0.054 0.000 1.222 39 C CA -0.904 58.120 59.018 0.010 0.000 1.580 39 C CB 1.622 29.247 27.740 -0.192 0.000 2.119 39 C HN 1.003 nan 8.230 nan 0.000 0.479 40 A N 1.525 124.362 122.820 0.028 0.000 2.260 40 A HA 0.810 5.128 4.320 -0.002 0.000 0.308 40 A C 0.044 177.681 177.584 0.088 0.000 1.254 40 A CA 0.057 52.125 52.037 0.052 0.000 0.874 40 A CB 0.365 19.390 19.000 0.041 0.000 1.153 40 A HN 1.322 nan 8.150 nan 0.000 0.527 41 A N 1.797 124.691 122.820 0.123 0.000 2.468 41 A HA 0.877 5.195 4.320 -0.002 0.000 0.270 41 A C -1.063 176.682 177.584 0.267 0.000 1.217 41 A CA -0.492 51.663 52.037 0.197 0.000 0.908 41 A CB 0.830 19.955 19.000 0.209 0.000 1.423 41 A HN 1.500 nan 8.150 nan 0.000 0.459 42 F N 0.803 120.859 119.950 0.177 0.000 2.496 42 F HA 0.414 4.941 4.527 -0.001 0.000 0.341 42 F C -0.685 175.235 175.800 0.201 0.000 1.134 42 F CA -0.928 57.164 58.000 0.154 0.000 0.968 42 F CB 1.254 40.316 39.000 0.104 0.000 1.205 42 F HN 0.516 nan 8.300 nan 0.000 0.436 43 D N 3.665 123.767 120.400 -0.496 0.000 2.348 43 D HA 0.084 4.723 4.640 -0.002 0.000 0.253 43 D C 1.210 177.066 176.300 -0.741 0.000 1.161 43 D CA 0.390 54.164 54.000 -0.376 0.000 0.876 43 D CB 1.758 42.473 40.800 -0.141 0.000 1.160 43 D HN 0.731 nan 8.370 nan 0.000 0.459 44 T N 0.775 115.092 114.554 -0.396 0.000 3.067 44 T HA 0.026 4.374 4.350 -0.002 0.000 0.257 44 T C 1.452 176.052 174.700 -0.167 0.000 1.105 44 T CA 0.535 62.510 62.100 -0.208 0.000 1.104 44 T CB 0.213 69.058 68.868 -0.040 0.000 0.925 44 T HN 0.300 nan 8.240 nan 0.000 0.498 45 K N 1.187 121.464 120.400 -0.204 0.000 2.186 45 K HA 0.038 4.356 4.320 -0.002 0.000 0.202 45 K C 2.580 179.118 176.600 -0.103 0.000 1.052 45 K CA 1.513 57.719 56.287 -0.135 0.000 0.965 45 K CB -0.026 32.389 32.500 -0.141 0.000 0.746 45 K HN 0.551 nan 8.250 nan 0.000 0.457 46 T N -2.999 111.477 114.554 -0.130 0.000 3.014 46 T HA 0.146 4.494 4.350 -0.002 0.000 0.250 46 T C 1.291 175.933 174.700 -0.097 0.000 1.060 46 T CA 0.481 62.532 62.100 -0.081 0.000 1.040 46 T CB 0.461 69.303 68.868 -0.044 0.000 0.971 46 T HN 0.265 nan 8.240 nan 0.000 0.497 47 G N 1.574 110.235 108.800 -0.233 0.000 2.246 47 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.273 47 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.273 47 G C -0.246 174.586 174.900 -0.114 0.000 1.055 47 G CA 0.454 45.436 45.100 -0.197 0.000 0.851 47 G HN 0.679 nan 8.290 nan 0.000 0.500 48 L N -0.906 120.172 121.223 -0.242 0.000 2.362 48 L HA 0.574 4.912 4.340 -0.002 0.000 0.271 48 L C 0.883 177.743 176.870 -0.017 0.000 1.002 48 L CA -1.257 53.566 54.840 -0.029 0.000 0.818 48 L CB 1.670 43.756 42.059 0.046 0.000 1.298 48 L HN 0.075 nan 8.230 nan 0.000 0.420 49 R N 1.838 122.420 120.500 0.136 0.000 2.370 49 R HA 0.318 4.657 4.340 -0.002 0.000 0.309 49 R C -0.272 176.101 176.300 0.122 0.000 1.059 49 R CA -0.239 55.964 56.100 0.170 0.000 0.981 49 R CB 0.654 31.058 30.300 0.173 0.000 0.972 49 R HN 0.479 nan 8.270 nan 0.000 0.437 50 V N -0.455 119.522 119.914 0.105 0.000 3.284 50 V HA 0.931 5.050 4.120 -0.002 0.000 0.309 50 V C -0.215 175.903 176.094 0.041 0.000 1.190 50 V CA -1.191 61.148 62.300 0.065 0.000 1.038 50 V CB 1.849 33.696 31.823 0.039 0.000 1.198 50 V HN 0.734 nan 8.190 nan 0.000 0.465 51 A N 0.338 123.156 122.820 -0.004 0.000 2.355 51 A HA 0.851 5.170 4.320 -0.002 0.000 0.317 51 A C -0.947 176.612 177.584 -0.041 0.000 1.094 51 A CA -0.618 51.412 52.037 -0.011 0.000 0.764 51 A CB 1.645 20.627 19.000 -0.030 0.000 1.230 51 A HN 1.274 nan 8.150 nan 0.000 0.448 52 V N 2.950 122.878 119.914 0.022 0.000 2.482 52 V HA 0.429 4.547 4.120 -0.002 0.000 0.295 52 V C -0.159 176.000 176.094 0.108 0.000 1.026 52 V CA -0.613 61.706 62.300 0.033 0.000 0.856 52 V CB 1.686 33.603 31.823 0.156 0.000 1.001 52 V HN 0.896 nan 8.190 nan 0.000 0.424 53 K N 4.674 125.027 120.400 -0.077 0.000 2.274 53 K HA 0.536 4.855 4.320 -0.002 0.000 0.262 53 K C -0.649 175.698 176.600 -0.422 0.000 0.961 53 K CA -0.703 55.512 56.287 -0.120 0.000 0.833 53 K CB 1.611 34.037 32.500 -0.124 0.000 1.102 53 K HN 0.658 nan 8.250 nan 0.000 0.436 54 K N 5.235 125.248 120.400 -0.645 0.000 2.138 54 K HA 0.315 4.634 4.320 -0.002 0.000 0.263 54 K C -0.850 175.343 176.600 -0.679 0.000 0.965 54 K CA -0.624 54.978 56.287 -1.141 0.000 0.868 54 K CB 0.877 32.235 32.500 -1.904 0.000 1.083 54 K HN 0.557 nan 8.250 nan 0.000 0.443 55 L N 3.559 124.380 121.223 -0.671 0.000 2.264 55 L HA 0.206 4.545 4.340 -0.002 0.000 0.289 55 L C -0.106 176.525 176.870 -0.399 0.000 1.044 55 L CA -0.680 53.892 54.840 -0.446 0.000 0.807 55 L CB 1.691 43.507 42.059 -0.404 0.000 1.192 55 L HN 0.727 nan 8.230 nan 0.000 0.425 56 S N 5.224 120.745 115.700 -0.299 0.000 2.671 56 S HA 0.028 4.497 4.470 -0.002 0.000 0.331 56 S C 0.707 175.147 174.600 -0.266 0.000 1.182 56 S CA -0.689 57.366 58.200 -0.241 0.000 1.276 56 S CB -0.360 62.729 63.200 -0.184 0.000 1.360 56 S HN 0.751 nan 8.310 nan 0.000 0.563 57 R N 1.270 121.618 120.500 -0.253 0.000 2.955 57 R HA -0.163 4.176 4.340 -0.002 0.000 0.239 57 R C -2.093 174.013 176.300 -0.323 0.000 0.848 57 R CA 0.830 56.788 56.100 -0.237 0.000 0.586 57 R CB -2.651 27.547 30.300 -0.169 0.000 1.098 57 R HN 0.452 nan 8.270 nan 0.000 0.499 58 P HA -0.181 nan 4.420 nan 0.000 0.221 58 P C 0.132 176.953 177.300 -0.798 0.000 1.141 58 P CA 1.256 63.941 63.100 -0.691 0.000 0.794 58 P CB -0.118 31.017 31.700 -0.942 0.000 0.764 59 F N 0.232 120.115 119.950 -0.111 0.000 2.664 59 F HA 0.285 4.810 4.527 -0.002 0.000 0.322 59 F C 1.900 177.672 175.800 -0.046 0.000 1.324 59 F CA -0.666 57.307 58.000 -0.046 0.000 1.154 59 F CB -0.121 38.847 39.000 -0.054 0.000 1.236 59 F HN -0.078 nan 8.300 nan 0.000 0.532 60 Q N -0.442 119.362 119.800 0.008 0.000 2.250 60 Q HA 0.140 4.478 4.340 -0.002 0.000 0.200 60 Q C 0.717 176.743 176.000 0.044 0.000 0.941 60 Q CA 0.723 56.513 55.803 -0.022 0.000 0.872 60 Q CB 0.347 28.994 28.738 -0.153 0.000 0.965 60 Q HN 0.370 nan 8.270 nan 0.000 0.480 61 S N -1.469 114.296 115.700 0.108 0.000 2.697 61 S HA 0.424 4.892 4.470 -0.002 0.000 0.289 61 S C 0.601 175.304 174.600 0.172 0.000 1.149 61 S CA -0.911 57.370 58.200 0.135 0.000 0.850 61 S CB 0.750 64.044 63.200 0.157 0.000 1.151 61 S HN 0.179 nan 8.310 nan 0.000 0.491 62 I N 0.898 121.563 120.570 0.159 0.000 2.315 62 I HA -0.114 4.055 4.170 -0.002 0.000 0.248 62 I C 1.760 177.949 176.117 0.120 0.000 1.117 62 I CA 0.891 62.311 61.300 0.199 0.000 1.404 62 I CB -0.269 37.853 38.000 0.204 0.000 1.071 62 I HN 0.603 nan 8.210 nan 0.000 0.419 63 I N 0.342 120.955 120.570 0.072 0.000 2.226 63 I HA -0.298 3.870 4.170 -0.002 0.000 0.245 63 I C 2.434 178.472 176.117 -0.131 0.000 1.100 63 I CA 1.977 63.257 61.300 -0.034 0.000 1.374 63 I CB -1.699 36.281 38.000 -0.033 0.000 1.057 63 I HN 0.291 nan 8.210 nan 0.000 0.413 64 H N 0.605 119.647 119.070 -0.048 0.000 2.457 64 H HA 0.035 4.589 4.556 -0.003 0.000 0.294 64 H C 2.250 177.497 175.328 -0.134 0.000 1.064 64 H CA 1.392 57.377 56.048 -0.104 0.000 1.330 64 H CB 0.070 29.764 29.762 -0.113 0.000 1.395 64 H HN 0.335 nan 8.280 nan 0.000 0.541 65 A N 0.763 123.639 122.820 0.093 0.000 1.873 65 A HA -0.173 4.145 4.320 -0.002 0.000 0.215 65 A C 2.149 179.712 177.584 -0.035 0.000 1.186 65 A CA 1.608 53.798 52.037 0.255 0.000 0.616 65 A CB -0.359 18.978 19.000 0.561 0.000 0.823 65 A HN 0.343 nan 8.150 nan 0.000 0.442 66 K N -0.568 119.537 120.400 -0.491 0.000 2.026 66 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 66 K C 2.306 178.652 176.600 -0.424 0.000 1.048 66 K CA 1.651 57.322 56.287 -1.027 0.000 0.929 66 K CB -0.186 31.642 32.500 -1.120 0.000 0.713 66 K HN 0.297 nan 8.250 nan 0.000 0.439 67 R N 0.402 120.730 120.500 -0.287 0.000 2.113 67 R HA -0.148 4.191 4.340 -0.002 0.000 0.244 67 R C 1.969 178.175 176.300 -0.157 0.000 1.142 67 R CA 2.668 58.645 56.100 -0.205 0.000 0.953 67 R CB -0.893 29.261 30.300 -0.243 0.000 0.860 67 R HN 0.269 nan 8.270 nan 0.000 0.438 68 T N -0.247 114.215 114.554 -0.152 0.000 2.720 68 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 68 T C 1.382 176.055 174.700 -0.045 0.000 1.037 68 T CA 1.572 63.588 62.100 -0.140 0.000 1.144 68 T CB -0.585 68.120 68.868 -0.271 0.000 0.864 68 T HN 0.350 nan 8.240 nan 0.000 0.444 69 Y N 2.182 122.418 120.300 -0.107 0.000 2.128 69 Y HA -0.148 4.400 4.550 -0.004 0.000 0.284 69 Y C 2.703 178.497 175.900 -0.177 0.000 1.154 69 Y CA 1.477 59.513 58.100 -0.106 0.000 1.149 69 Y CB -0.304 38.044 38.460 -0.186 0.000 0.976 69 Y HN -0.012 nan 8.280 nan 0.000 0.505 70 R N 0.362 120.781 120.500 -0.134 0.000 2.080 70 R HA -0.250 4.089 4.340 -0.002 0.000 0.236 70 R C 2.382 178.628 176.300 -0.090 0.000 1.137 70 R CA 2.098 58.164 56.100 -0.057 0.000 0.943 70 R CB -0.524 29.807 30.300 0.052 0.000 0.846 70 R HN 0.532 nan 8.270 nan 0.000 0.431 71 E N 0.034 120.162 120.200 -0.119 0.000 2.070 71 E HA -0.247 4.102 4.350 -0.002 0.000 0.197 71 E C 1.980 178.496 176.600 -0.139 0.000 1.004 71 E CA 1.531 57.846 56.400 -0.141 0.000 0.805 71 E CB -0.134 29.468 29.700 -0.163 0.000 0.744 71 E HN 0.284 nan 8.360 nan 0.000 0.451 72 L N 0.934 122.058 121.223 -0.165 0.000 2.056 72 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 72 L C 2.237 179.018 176.870 -0.147 0.000 1.078 72 L CA 1.571 56.315 54.840 -0.160 0.000 0.749 72 L CB -0.421 41.550 42.059 -0.147 0.000 0.901 72 L HN 0.030 nan 8.230 nan 0.000 0.433 73 R N -0.186 120.165 120.500 -0.249 0.000 2.096 73 R HA -0.162 4.176 4.340 -0.002 0.000 0.229 73 R C 2.293 178.677 176.300 0.140 0.000 1.134 73 R CA 1.977 58.011 56.100 -0.110 0.000 0.917 73 R CB -1.437 28.724 30.300 -0.233 0.000 0.832 73 R HN 0.372 nan 8.270 nan 0.000 0.430 74 L N 0.858 122.183 121.223 0.171 0.000 2.026 74 L HA -0.306 4.032 4.340 -0.002 0.000 0.231 74 L C 2.610 179.583 176.870 0.171 0.000 1.095 74 L CA 1.800 56.735 54.840 0.159 0.000 0.810 74 L CB -0.752 41.390 42.059 0.138 0.000 0.909 74 L HN 0.193 nan 8.230 nan 0.000 0.444 75 L N -0.992 120.279 121.223 0.080 0.000 2.079 75 L HA -0.258 4.080 4.340 -0.002 0.000 0.210 75 L C 2.579 179.501 176.870 0.086 0.000 1.081 75 L CA 1.415 56.294 54.840 0.066 0.000 0.752 75 L CB -0.541 41.487 42.059 -0.052 0.000 0.896 75 L HN 0.282 nan 8.230 nan 0.000 0.433 76 K N -0.993 119.455 120.400 0.080 0.000 2.283 76 K HA -0.211 4.108 4.320 -0.002 0.000 0.202 76 K C 2.008 178.718 176.600 0.183 0.000 1.048 76 K CA 1.041 57.398 56.287 0.116 0.000 0.948 76 K CB 0.053 32.614 32.500 0.101 0.000 0.742 76 K HN 0.325 nan 8.250 nan 0.000 0.458 77 H N -0.812 118.334 119.070 0.126 0.000 2.399 77 H HA 0.148 4.702 4.556 -0.003 0.000 0.300 77 H C 0.060 175.464 175.328 0.127 0.000 1.048 77 H CA 0.319 56.448 56.048 0.135 0.000 1.370 77 H CB 0.341 30.169 29.762 0.110 0.000 1.428 77 H HN -0.054 nan 8.280 nan 0.000 0.534 78 M N 2.037 121.784 119.600 0.245 0.000 2.238 78 M HA 0.111 4.590 4.480 -0.002 0.000 0.350 78 M C -0.630 175.753 176.300 0.137 0.000 1.321 78 M CA 0.617 56.065 55.300 0.247 0.000 1.097 78 M CB 0.682 33.410 32.600 0.214 0.000 1.713 78 M HN 0.224 nan 8.290 nan 0.000 0.455 79 K N 3.585 124.050 120.400 0.109 0.000 2.865 79 K HA 0.315 4.633 4.320 -0.002 0.000 0.215 79 K C -1.016 175.486 176.600 -0.164 0.000 1.120 79 K CA -0.333 55.964 56.287 0.018 0.000 1.037 79 K CB 1.442 33.978 32.500 0.059 0.000 1.233 79 K HN 0.708 nan 8.250 nan 0.000 0.577 80 H N 1.576 120.412 119.070 -0.390 0.000 2.954 80 H HA 0.082 4.636 4.556 -0.003 0.000 0.361 80 H C 0.137 175.293 175.328 -0.287 0.000 1.122 80 H CA -0.282 55.433 56.048 -0.555 0.000 1.217 80 H CB 1.872 30.923 29.762 -1.184 0.000 1.776 80 H HN 0.527 nan 8.280 nan 0.000 0.533 81 E N 1.886 121.806 120.200 -0.468 0.000 2.515 81 E HA -0.079 4.269 4.350 -0.002 0.000 0.201 81 E C -0.129 176.419 176.600 -0.087 0.000 1.071 81 E CA 0.828 57.090 56.400 -0.230 0.000 0.880 81 E CB 0.009 29.556 29.700 -0.255 0.000 0.828 81 E HN 0.479 nan 8.360 nan 0.000 0.540 82 N N -0.036 118.743 118.700 0.130 0.000 2.197 82 N HA 0.136 4.875 4.740 -0.002 0.000 0.228 82 N C -1.421 174.097 175.510 0.014 0.000 1.212 82 N CA -0.191 52.898 53.050 0.066 0.000 0.883 82 N CB 1.773 40.293 38.487 0.055 0.000 1.107 82 N HN -0.112 nan 8.380 nan 0.000 0.519 83 V N 1.641 121.575 119.914 0.033 0.000 2.525 83 V HA 0.296 4.414 4.120 -0.002 0.000 0.299 83 V C -0.057 176.111 176.094 0.122 0.000 1.034 83 V CA -0.989 61.325 62.300 0.025 0.000 0.863 83 V CB 1.769 33.503 31.823 -0.148 0.000 0.999 83 V HN 0.079 nan 8.190 nan 0.000 0.423 84 I N 4.098 124.786 120.570 0.197 0.000 3.055 84 I HA 0.379 4.547 4.170 -0.002 0.000 0.308 84 I C 0.847 177.052 176.117 0.146 0.000 1.224 84 I CA 1.438 62.819 61.300 0.135 0.000 1.443 84 I CB 0.506 38.542 38.000 0.061 0.000 1.318 84 I HN 0.808 nan 8.210 nan 0.000 0.577 85 G N 6.158 115.008 108.800 0.083 0.000 2.718 85 G HA2 0.457 4.416 3.960 -0.002 0.000 0.295 85 G HA3 0.457 4.416 3.960 -0.002 0.000 0.295 85 G C -1.714 173.183 174.900 -0.007 0.000 1.421 85 G CA -1.005 44.136 45.100 0.068 0.000 0.902 85 G HN 0.596 nan 8.290 nan 0.000 0.501 86 L N 1.489 122.699 121.223 -0.020 0.000 2.638 86 L HA 0.250 4.589 4.340 -0.002 0.000 0.273 86 L C 1.253 178.082 176.870 -0.069 0.000 1.147 86 L CA 0.073 54.850 54.840 -0.106 0.000 0.941 86 L CB 0.413 42.378 42.059 -0.157 0.000 1.251 86 L HN 0.575 nan 8.230 nan 0.000 0.479 87 L N 2.931 124.082 121.223 -0.120 0.000 2.354 87 L HA 0.253 4.592 4.340 -0.002 0.000 0.212 87 L C -0.211 176.707 176.870 0.079 0.000 1.091 87 L CA 0.456 55.261 54.840 -0.058 0.000 0.828 87 L CB 0.322 42.255 42.059 -0.210 0.000 0.973 87 L HN 0.754 nan 8.230 nan 0.000 0.461 88 D N -1.349 118.984 120.400 -0.111 0.000 2.706 88 D HA 0.330 4.969 4.640 -0.002 0.000 0.227 88 D C -1.444 174.635 176.300 -0.367 0.000 1.233 88 D CA -0.188 53.750 54.000 -0.102 0.000 0.768 88 D CB 2.052 43.019 40.800 0.277 0.000 1.490 88 D HN -0.193 nan 8.370 nan 0.000 0.458 89 V N 2.226 121.864 119.914 -0.460 0.000 2.823 89 V HA 0.935 5.054 4.120 -0.002 0.000 0.312 89 V C -0.473 175.661 176.094 0.068 0.000 1.072 89 V CA -0.784 61.325 62.300 -0.318 0.000 0.937 89 V CB 1.486 33.082 31.823 -0.378 0.000 1.013 89 V HN 0.583 nan 8.190 nan 0.000 0.430 90 F N -0.043 119.965 119.950 0.097 0.000 2.770 90 F HA 0.838 5.363 4.527 -0.004 0.000 0.313 90 F C -0.980 174.972 175.800 0.254 0.000 1.154 90 F CA -0.822 57.286 58.000 0.181 0.000 0.923 90 F CB 1.590 40.703 39.000 0.187 0.000 1.301 90 F HN 0.622 nan 8.300 nan 0.000 0.449 91 T N 1.838 116.817 114.554 0.708 0.000 3.097 91 T HA 0.465 4.813 4.350 -0.002 0.000 0.332 91 T C -2.634 172.216 174.700 0.249 0.000 1.269 91 T CA -1.160 61.257 62.100 0.527 0.000 1.076 91 T CB 1.999 71.178 68.868 0.518 0.000 1.209 91 T HN 0.655 nan 8.240 nan 0.000 0.474 92 P HA 0.207 nan 4.420 nan 0.000 0.239 92 P C 0.444 177.553 177.300 -0.319 0.000 1.184 92 P CA 0.001 62.581 63.100 -0.868 0.000 0.760 92 P CB -0.096 31.104 31.700 -0.833 0.000 0.884 93 A N 0.900 123.712 122.820 -0.014 0.000 2.313 93 A HA 0.399 4.718 4.320 -0.002 0.000 0.261 93 A C 0.526 178.156 177.584 0.077 0.000 1.090 93 A CA -0.371 51.700 52.037 0.057 0.000 0.807 93 A CB 0.225 19.324 19.000 0.164 0.000 1.055 93 A HN 0.010 nan 8.150 nan 0.000 0.492 94 R N 0.250 120.786 120.500 0.060 0.000 2.772 94 R HA 0.390 4.729 4.340 -0.002 0.000 0.358 94 R C -1.209 175.130 176.300 0.066 0.000 1.143 94 R CA 0.619 56.766 56.100 0.077 0.000 1.153 94 R CB 0.663 30.993 30.300 0.050 0.000 1.329 94 R HN 0.982 nan 8.270 nan 0.000 0.615 95 S N -1.658 114.077 115.700 0.059 0.000 2.884 95 S HA -0.073 4.395 4.470 -0.002 0.000 0.274 95 S C -0.174 174.248 174.600 -0.297 0.000 0.782 95 S CA -0.970 57.214 58.200 -0.028 0.000 0.854 95 S CB -0.008 63.180 63.200 -0.020 0.000 1.076 95 S HN 0.149 nan 8.310 nan 0.000 0.525 96 L N 0.716 121.629 121.223 -0.518 0.000 2.556 96 L HA 0.052 4.390 4.340 -0.002 0.000 0.230 96 L C 1.711 178.399 176.870 -0.304 0.000 1.163 96 L CA 2.056 56.432 54.840 -0.774 0.000 0.819 96 L CB -0.773 41.003 42.059 -0.471 0.000 0.939 96 L HN 0.800 nan 8.230 nan 0.000 0.452 97 E N -0.409 119.691 120.200 -0.166 0.000 2.166 97 E HA -0.019 4.330 4.350 -0.002 0.000 0.192 97 E C 1.552 178.134 176.600 -0.030 0.000 0.967 97 E CA 0.860 57.215 56.400 -0.076 0.000 0.840 97 E CB -0.067 29.603 29.700 -0.051 0.000 0.795 97 E HN 0.569 nan 8.360 nan 0.000 0.470 98 E N 0.081 120.267 120.200 -0.022 0.000 2.438 98 E HA 0.021 4.369 4.350 -0.002 0.000 0.192 98 E C -0.457 176.208 176.600 0.108 0.000 1.110 98 E CA -0.204 56.210 56.400 0.023 0.000 0.893 98 E CB -0.158 29.550 29.700 0.014 0.000 0.990 98 E HN 0.174 nan 8.360 nan 0.000 0.490 99 F N 1.311 121.191 119.950 -0.117 0.000 2.411 99 F HA 0.200 4.728 4.527 0.002 0.000 0.350 99 F C 0.840 176.658 175.800 0.030 0.000 1.114 99 F CA -0.306 57.659 58.000 -0.059 0.000 1.135 99 F CB 0.606 39.470 39.000 -0.226 0.000 1.120 99 F HN -0.142 nan 8.300 nan 0.000 0.495 100 N N 2.334 120.951 118.700 -0.138 0.000 1.863 100 N HA 0.076 4.814 4.740 -0.002 0.000 0.226 100 N C -1.881 173.494 175.510 -0.225 0.000 1.421 100 N CA -0.074 52.860 53.050 -0.194 0.000 0.746 100 N CB 0.459 38.909 38.487 -0.063 0.000 1.059 100 N HN 0.470 nan 8.380 nan 0.000 0.518 101 D N -0.464 119.833 120.400 -0.173 0.000 2.552 101 D HA 0.513 5.152 4.640 -0.002 0.000 0.239 101 D C -1.110 175.180 176.300 -0.015 0.000 1.139 101 D CA -0.375 53.529 54.000 -0.159 0.000 0.914 101 D CB 2.568 43.330 40.800 -0.063 0.000 1.461 101 D HN -0.194 nan 8.370 nan 0.000 0.462 102 V N 1.393 121.213 119.914 -0.157 0.000 2.668 102 V HA 0.339 4.458 4.120 -0.002 0.000 0.304 102 V C -1.438 174.481 176.094 -0.291 0.000 1.071 102 V CA -0.738 61.562 62.300 -0.000 0.000 0.894 102 V CB 1.505 33.325 31.823 -0.005 0.000 1.008 102 V HN 0.418 nan 8.190 nan 0.000 0.425 103 Y N 4.659 124.702 120.300 -0.430 0.000 2.335 103 Y HA 0.672 5.220 4.550 -0.002 0.000 0.338 103 Y C 0.021 175.493 175.900 -0.713 0.000 0.977 103 Y CA -0.829 56.819 58.100 -0.752 0.000 1.114 103 Y CB 1.661 39.292 38.460 -1.383 0.000 1.182 103 Y HN 0.412 nan 8.280 nan 0.000 0.463 104 L N 4.962 125.942 121.223 -0.405 0.000 2.287 104 L HA 0.689 5.027 4.340 -0.002 0.000 0.287 104 L C -0.870 175.831 176.870 -0.281 0.000 1.022 104 L CA -1.106 53.537 54.840 -0.327 0.000 0.814 104 L CB 1.179 43.083 42.059 -0.258 0.000 1.217 104 L HN 0.285 nan 8.230 nan 0.000 0.420 105 V N 1.421 121.175 119.914 -0.267 0.000 2.459 105 V HA 0.746 4.865 4.120 -0.002 0.000 0.295 105 V C 0.314 176.304 176.094 -0.174 0.000 1.029 105 V CA -0.372 61.801 62.300 -0.211 0.000 0.874 105 V CB 1.561 33.268 31.823 -0.193 0.000 0.985 105 V HN 0.964 nan 8.190 nan 0.000 0.438 106 T N -0.051 114.414 114.554 -0.148 0.000 2.654 106 T HA 0.524 4.872 4.350 -0.002 0.000 0.289 106 T C -0.316 174.293 174.700 -0.152 0.000 1.062 106 T CA -0.746 61.260 62.100 -0.157 0.000 1.041 106 T CB 1.467 70.279 68.868 -0.093 0.000 1.417 106 T HN 0.552 nan 8.240 nan 0.000 0.510 107 H N -0.649 118.412 119.070 -0.015 0.000 2.548 107 H HA 0.682 5.236 4.556 -0.002 0.000 0.366 107 H C -0.683 174.634 175.328 -0.018 0.000 1.433 107 H CA -0.440 55.604 56.048 -0.007 0.000 1.443 107 H CB 0.989 30.747 29.762 -0.007 0.000 1.594 107 H HN 0.453 nan 8.280 nan 0.000 0.608 108 L N 0.951 122.270 121.223 0.159 0.000 2.408 108 L HA 0.151 4.489 4.340 -0.002 0.000 0.268 108 L C 0.172 177.063 176.870 0.035 0.000 0.986 108 L CA -0.348 54.530 54.840 0.064 0.000 0.820 108 L CB 1.476 43.573 42.059 0.064 0.000 1.303 108 L HN 0.480 nan 8.230 nan 0.000 0.411 109 M N 2.034 121.632 119.600 -0.004 0.000 2.740 109 M HA 0.471 4.949 4.480 -0.002 0.000 0.253 109 M C 1.308 177.595 176.300 -0.020 0.000 1.341 109 M CA 0.930 56.219 55.300 -0.018 0.000 1.176 109 M CB -0.202 32.374 32.600 -0.040 0.000 1.310 109 M HN 0.824 nan 8.290 nan 0.000 0.531 110 G N 0.639 109.419 108.800 -0.034 0.000 2.561 110 G HA2 -0.032 3.926 3.960 -0.002 0.000 0.203 110 G HA3 -0.032 3.926 3.960 -0.002 0.000 0.203 110 G C 0.198 175.074 174.900 -0.039 0.000 1.101 110 G CA 0.275 45.359 45.100 -0.026 0.000 0.711 110 G HN 0.870 nan 8.290 nan 0.000 0.511 111 A N -0.186 122.606 122.820 -0.046 0.000 2.568 111 A HA 0.730 5.049 4.320 -0.002 0.000 0.291 111 A C -0.710 176.845 177.584 -0.048 0.000 1.159 111 A CA 0.621 52.636 52.037 -0.038 0.000 0.679 111 A CB 0.896 19.891 19.000 -0.008 0.000 1.285 111 A HN 1.061 nan 8.150 nan 0.000 0.428 112 D N -1.069 119.323 120.400 -0.013 0.000 2.567 112 D HA 0.441 5.079 4.640 -0.002 0.000 0.275 112 D C 0.912 177.209 176.300 -0.005 0.000 1.195 112 D CA -0.482 53.515 54.000 -0.005 0.000 1.087 112 D CB 0.102 40.940 40.800 0.064 0.000 1.165 112 D HN 0.317 nan 8.370 nan 0.000 0.609 113 L N 0.424 121.640 121.223 -0.012 0.000 2.044 113 L HA -0.061 4.277 4.340 -0.002 0.000 0.205 113 L C 1.762 178.632 176.870 0.001 0.000 1.075 113 L CA 2.204 57.032 54.840 -0.020 0.000 0.747 113 L CB -1.428 40.603 42.059 -0.048 0.000 0.903 113 L HN 0.642 nan 8.230 nan 0.000 0.435 114 N N -1.458 117.251 118.700 0.015 0.000 2.223 114 N HA -0.181 4.558 4.740 -0.002 0.000 0.185 114 N C 0.597 176.132 175.510 0.043 0.000 1.016 114 N CA 1.168 54.244 53.050 0.043 0.000 0.863 114 N CB -0.894 37.637 38.487 0.073 0.000 0.983 114 N HN 0.269 nan 8.380 nan 0.000 0.429 115 N N -0.060 118.662 118.700 0.036 0.000 3.331 115 N HA 0.166 4.904 4.740 -0.002 0.000 0.303 115 N C -0.106 175.415 175.510 0.018 0.000 1.326 115 N CA 0.056 53.126 53.050 0.032 0.000 1.207 115 N CB 0.561 39.071 38.487 0.038 0.000 1.477 115 N HN 0.364 nan 8.380 nan 0.000 0.541 116 I N -1.519 119.060 120.570 0.015 0.000 4.612 116 I HA -0.115 4.054 4.170 -0.002 0.000 0.382 116 I C 1.060 177.180 176.117 0.005 0.000 0.697 116 I CA 0.418 61.719 61.300 0.003 0.000 1.470 116 I CB -0.255 37.738 38.000 -0.011 0.000 3.230 116 I HN -0.102 nan 8.210 nan 0.000 0.963 117 V N 2.214 122.138 119.914 0.017 0.000 2.237 117 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 117 V C 1.860 177.972 176.094 0.030 0.000 1.046 117 V CA 2.501 64.816 62.300 0.025 0.000 1.007 117 V CB -1.002 30.845 31.823 0.038 0.000 0.638 117 V HN 0.556 nan 8.190 nan 0.000 0.445 118 K N -0.165 120.255 120.400 0.033 0.000 2.665 118 K HA 0.123 4.442 4.320 -0.002 0.000 0.214 118 K C 1.017 177.633 176.600 0.026 0.000 1.032 118 K CA 0.884 57.190 56.287 0.032 0.000 1.198 118 K CB -0.426 32.095 32.500 0.036 0.000 0.941 118 K HN 0.408 nan 8.250 nan 0.000 0.491 119 C N -1.165 118.147 119.300 0.020 0.000 3.637 119 C HA 0.245 4.703 4.460 -0.002 0.000 0.439 119 C C 0.203 175.200 174.990 0.011 0.000 1.443 119 C CA -0.055 58.972 59.018 0.015 0.000 2.037 119 C CB 0.015 27.761 27.740 0.012 0.000 2.957 119 C HN 0.689 nan 8.230 nan 0.000 0.669 120 Q N 1.147 120.952 119.800 0.007 0.000 2.333 120 Q HA 0.425 4.764 4.340 -0.002 0.000 0.266 120 Q C -1.268 174.754 176.000 0.037 0.000 1.053 120 Q CA -0.546 55.258 55.803 0.001 0.000 0.890 120 Q CB 1.232 29.935 28.738 -0.057 0.000 1.337 120 Q HN 0.102 nan 8.270 nan 0.000 0.474 121 K N 1.761 122.204 120.400 0.072 0.000 2.267 121 K HA 0.285 4.604 4.320 -0.002 0.000 0.282 121 K C -1.226 175.512 176.600 0.229 0.000 1.078 121 K CA 0.049 56.410 56.287 0.122 0.000 0.903 121 K CB -0.025 32.549 32.500 0.122 0.000 1.111 121 K HN 0.498 nan 8.250 nan 0.000 0.475 122 L N 5.671 127.001 121.223 0.177 0.000 2.401 122 L HA 0.185 4.523 4.340 -0.002 0.000 0.283 122 L C 0.346 177.321 176.870 0.175 0.000 1.151 122 L CA -0.429 54.542 54.840 0.218 0.000 0.942 122 L CB -0.109 42.030 42.059 0.133 0.000 1.283 122 L HN 0.759 nan 8.230 nan 0.000 0.442 123 T N -2.982 111.672 114.554 0.166 0.000 2.847 123 T HA 0.070 4.419 4.350 -0.002 0.000 0.279 123 T C 0.828 175.559 174.700 0.052 0.000 0.984 123 T CA -0.750 61.358 62.100 0.014 0.000 0.988 123 T CB 1.671 70.436 68.868 -0.171 0.000 1.040 123 T HN 0.422 nan 8.240 nan 0.000 0.528 124 D N -0.057 120.369 120.400 0.043 0.000 2.178 124 D HA -0.113 4.525 4.640 -0.002 0.000 0.201 124 D C 1.348 177.701 176.300 0.088 0.000 0.980 124 D CA 1.219 55.278 54.000 0.099 0.000 0.842 124 D CB -0.256 40.598 40.800 0.089 0.000 0.948 124 D HN 0.597 nan 8.370 nan 0.000 0.472 125 D N -1.490 118.916 120.400 0.010 0.000 2.117 125 D HA -0.097 4.542 4.640 -0.002 0.000 0.198 125 D C 1.738 178.147 176.300 0.183 0.000 0.982 125 D CA 0.978 55.006 54.000 0.046 0.000 0.828 125 D CB -0.200 40.565 40.800 -0.059 0.000 0.967 125 D HN 0.483 nan 8.370 nan 0.000 0.464 126 H N -0.668 118.493 119.070 0.153 0.000 2.321 126 H HA -0.069 4.485 4.556 -0.002 0.000 0.300 126 H C 2.134 177.584 175.328 0.204 0.000 1.087 126 H CA 0.879 57.036 56.048 0.181 0.000 1.319 126 H CB 0.105 29.942 29.762 0.126 0.000 1.379 126 H HN -0.045 nan 8.280 nan 0.000 0.501 127 V N 0.805 120.907 119.914 0.314 0.000 2.261 127 V HA -0.318 3.800 4.120 -0.002 0.000 0.246 127 V C 2.439 178.726 176.094 0.322 0.000 1.047 127 V CA 2.171 64.632 62.300 0.267 0.000 1.015 127 V CB -0.631 31.340 31.823 0.247 0.000 0.642 127 V HN 0.477 nan 8.190 nan 0.000 0.446 128 Q N -0.885 119.092 119.800 0.295 0.000 2.173 128 Q HA -0.296 4.043 4.340 -0.002 0.000 0.208 128 Q C 2.103 178.328 176.000 0.376 0.000 0.989 128 Q CA 2.490 58.411 55.803 0.198 0.000 0.872 128 Q CB -0.265 28.419 28.738 -0.091 0.000 0.909 128 Q HN 0.616 nan 8.270 nan 0.000 0.420 129 F N 0.240 120.227 119.950 0.061 0.000 2.187 129 F HA -0.040 4.485 4.527 -0.003 0.000 0.295 129 F C 1.585 177.331 175.800 -0.089 0.000 1.091 129 F CA 0.998 58.840 58.000 -0.264 0.000 1.308 129 F CB -0.289 38.577 39.000 -0.223 0.000 1.030 129 F HN 0.059 nan 8.300 nan 0.000 0.487 130 L N -0.174 121.017 121.223 -0.053 0.000 2.005 130 L HA -0.238 4.100 4.340 -0.002 0.000 0.207 130 L C 2.462 179.256 176.870 -0.126 0.000 1.072 130 L CA 0.837 55.569 54.840 -0.181 0.000 0.744 130 L CB -0.821 41.218 42.059 -0.033 0.000 0.895 130 L HN 0.061 nan 8.230 nan 0.000 0.433 131 I N -0.966 119.637 120.570 0.055 0.000 2.264 131 I HA -0.331 3.837 4.170 -0.002 0.000 0.248 131 I C 2.499 178.561 176.117 -0.091 0.000 1.111 131 I CA 1.628 62.981 61.300 0.087 0.000 1.382 131 I CB -1.149 37.051 38.000 0.334 0.000 1.060 131 I HN 0.295 nan 8.210 nan 0.000 0.418 132 Y N 2.237 122.338 120.300 -0.331 0.000 2.145 132 Y HA -0.279 4.270 4.550 -0.002 0.000 0.286 132 Y C 2.720 178.357 175.900 -0.438 0.000 1.145 132 Y CA 1.902 59.589 58.100 -0.689 0.000 1.148 132 Y CB -0.371 37.733 38.460 -0.593 0.000 0.981 132 Y HN 0.255 nan 8.280 nan 0.000 0.507 133 Q N -0.006 119.524 119.800 -0.450 0.000 2.084 133 Q HA -0.178 4.160 4.340 -0.002 0.000 0.202 133 Q C 2.373 178.154 176.000 -0.365 0.000 0.978 133 Q CA 2.032 57.568 55.803 -0.446 0.000 0.844 133 Q CB -0.238 28.226 28.738 -0.457 0.000 0.898 133 Q HN 0.553 nan 8.270 nan 0.000 0.426 134 I N 0.923 121.316 120.570 -0.295 0.000 2.099 134 I HA -0.328 3.841 4.170 -0.002 0.000 0.239 134 I C 2.344 178.303 176.117 -0.263 0.000 1.066 134 I CA 1.353 62.519 61.300 -0.223 0.000 1.324 134 I CB -0.451 37.456 38.000 -0.154 0.000 1.037 134 I HN 0.231 nan 8.210 nan 0.000 0.401 135 L N 0.050 121.094 121.223 -0.299 0.000 2.127 135 L HA -0.241 4.098 4.340 -0.002 0.000 0.211 135 L C 2.803 179.454 176.870 -0.365 0.000 1.089 135 L CA 1.310 55.968 54.840 -0.302 0.000 0.757 135 L CB -0.547 41.327 42.059 -0.309 0.000 0.899 135 L HN 0.231 nan 8.230 nan 0.000 0.434 136 R N -0.319 119.892 120.500 -0.482 0.000 2.062 136 R HA -0.113 4.225 4.340 -0.002 0.000 0.231 136 R C 2.351 178.409 176.300 -0.403 0.000 1.136 136 R CA 1.366 57.223 56.100 -0.405 0.000 0.948 136 R CB -0.598 29.455 30.300 -0.411 0.000 0.845 136 R HN 0.422 nan 8.270 nan 0.000 0.430 137 G N 0.994 109.545 108.800 -0.415 0.000 2.440 137 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.218 137 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.218 137 G C 1.462 176.096 174.900 -0.442 0.000 1.154 137 G CA 0.464 45.251 45.100 -0.521 0.000 0.767 137 G HN 0.159 nan 8.290 nan 0.000 0.552 138 L N 0.322 121.309 121.223 -0.393 0.000 2.042 138 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 138 L C 2.867 179.365 176.870 -0.620 0.000 1.076 138 L CA 1.948 56.461 54.840 -0.545 0.000 0.749 138 L CB -0.401 41.379 42.059 -0.466 0.000 0.893 138 L HN 0.327 nan 8.230 nan 0.000 0.432 139 K N -0.425 119.759 120.400 -0.360 0.000 2.032 139 K HA -0.285 4.034 4.320 -0.002 0.000 0.209 139 K C 2.278 178.796 176.600 -0.137 0.000 1.048 139 K CA 1.851 58.024 56.287 -0.190 0.000 0.927 139 K CB -0.433 32.008 32.500 -0.099 0.000 0.712 139 K HN 0.127 nan 8.250 nan 0.000 0.441 140 Y N 1.471 121.565 120.300 -0.343 0.000 2.070 140 Y HA -0.232 4.316 4.550 -0.003 0.000 0.280 140 Y C 1.989 177.733 175.900 -0.259 0.000 1.148 140 Y CA 2.085 60.006 58.100 -0.298 0.000 1.125 140 Y CB -0.174 37.970 38.460 -0.527 0.000 0.975 140 Y HN 0.042 nan 8.280 nan 0.000 0.492 141 I N -0.515 119.963 120.570 -0.152 0.000 2.118 141 I HA -0.442 3.726 4.170 -0.002 0.000 0.241 141 I C 2.296 178.366 176.117 -0.077 0.000 1.070 141 I CA 2.145 63.306 61.300 -0.232 0.000 1.327 141 I CB -0.718 37.059 38.000 -0.373 0.000 1.034 141 I HN 0.415 nan 8.210 nan 0.000 0.405 142 H N -0.002 119.001 119.070 -0.112 0.000 2.353 142 H HA -0.141 4.414 4.556 -0.003 0.000 0.300 142 H C 2.562 177.850 175.328 -0.066 0.000 1.090 142 H CA 1.325 57.337 56.048 -0.060 0.000 1.327 142 H CB -0.037 29.710 29.762 -0.024 0.000 1.383 142 H HN 0.406 nan 8.280 nan 0.000 0.508 143 S N 0.996 116.713 115.700 0.028 0.000 2.400 143 S HA -0.144 4.324 4.470 -0.002 0.000 0.232 143 S C 2.158 176.721 174.600 -0.061 0.000 1.025 143 S CA 0.829 59.010 58.200 -0.031 0.000 0.993 143 S CB -0.231 62.914 63.200 -0.092 0.000 0.808 143 S HN 0.438 nan 8.310 nan 0.000 0.478 144 A N 0.654 123.407 122.820 -0.112 0.000 2.238 144 A HA 0.277 4.596 4.320 -0.002 0.000 0.208 144 A C 0.867 178.449 177.584 -0.004 0.000 1.177 144 A CA 0.659 52.642 52.037 -0.090 0.000 0.804 144 A CB -0.855 18.022 19.000 -0.204 0.000 0.823 144 A HN 0.541 nan 8.150 nan 0.000 0.482 145 D N -1.610 118.800 120.400 0.017 0.000 2.907 145 D HA -0.126 4.513 4.640 -0.002 0.000 0.226 145 D C -0.447 175.892 176.300 0.065 0.000 1.141 145 D CA 0.676 54.705 54.000 0.048 0.000 0.779 145 D CB -1.181 39.651 40.800 0.054 0.000 1.095 145 D HN 0.269 nan 8.370 nan 0.000 0.430 146 I N 0.702 121.297 120.570 0.042 0.000 2.525 146 I HA 0.528 4.696 4.170 -0.002 0.000 0.301 146 I C 0.920 177.099 176.117 0.103 0.000 0.992 146 I CA -0.712 60.615 61.300 0.045 0.000 1.162 146 I CB 1.506 39.464 38.000 -0.071 0.000 1.332 146 I HN 0.022 nan 8.210 nan 0.000 0.458 147 I N 3.658 124.287 120.570 0.097 0.000 2.730 147 I HA 0.236 4.405 4.170 -0.002 0.000 0.298 147 I C 0.959 177.150 176.117 0.122 0.000 1.089 147 I CA -0.587 60.778 61.300 0.110 0.000 1.041 147 I CB 2.800 40.805 38.000 0.010 0.000 1.235 147 I HN 0.566 nan 8.210 nan 0.000 0.423 148 H N 4.951 124.094 119.070 0.121 0.000 2.287 148 H HA 0.160 4.715 4.556 -0.002 0.000 0.309 148 H C 0.775 176.113 175.328 0.016 0.000 1.059 148 H CA 1.823 57.938 56.048 0.110 0.000 1.357 148 H CB 0.489 30.324 29.762 0.123 0.000 1.409 148 H HN 0.570 nan 8.280 nan 0.000 0.515 149 R N -0.493 120.130 120.500 0.205 0.000 3.892 149 R HA -0.163 4.176 4.340 -0.002 0.000 0.441 149 R C -0.665 175.690 176.300 0.091 0.000 1.052 149 R CA 1.028 57.145 56.100 0.029 0.000 1.190 149 R CB -1.360 28.871 30.300 -0.115 0.000 1.808 149 R HN 0.392 nan 8.270 nan 0.000 0.538 150 D N -0.463 120.053 120.400 0.194 0.000 3.964 150 D HA 0.067 4.705 4.640 -0.002 0.000 0.269 150 D C -0.922 175.246 176.300 -0.221 0.000 1.500 150 D CA -0.361 53.676 54.000 0.062 0.000 0.770 150 D CB 0.043 40.915 40.800 0.121 0.000 1.356 150 D HN 0.045 nan 8.370 nan 0.000 0.755 151 L N 1.991 122.913 121.223 -0.500 0.000 2.461 151 L HA 0.466 4.805 4.340 -0.002 0.000 0.272 151 L C 0.097 176.787 176.870 -0.300 0.000 1.197 151 L CA 0.855 55.303 54.840 -0.654 0.000 0.836 151 L CB 0.255 42.042 42.059 -0.453 0.000 1.105 151 L HN 0.276 nan 8.230 nan 0.000 0.477 152 K N 1.585 121.784 120.400 -0.335 0.000 2.772 152 K HA 0.317 4.635 4.320 -0.002 0.000 0.292 152 K C -2.816 173.566 176.600 -0.363 0.000 1.049 152 K CA -1.217 54.768 56.287 -0.504 0.000 0.846 152 K CB 0.279 32.565 32.500 -0.358 0.000 1.514 152 K HN 0.105 nan 8.250 nan 0.000 0.373 153 P HA -0.253 nan 4.420 nan 0.000 0.217 153 P C 1.156 178.415 177.300 -0.068 0.000 1.151 153 P CA 2.127 65.115 63.100 -0.187 0.000 0.849 153 P CB 0.020 31.636 31.700 -0.139 0.000 0.787 154 S N -2.369 113.305 115.700 -0.043 0.000 2.547 154 S HA -0.020 4.448 4.470 -0.002 0.000 0.235 154 S C 1.315 176.001 174.600 0.143 0.000 0.980 154 S CA 0.654 58.888 58.200 0.057 0.000 0.941 154 S CB -0.882 62.319 63.200 0.002 0.000 0.763 154 S HN 0.095 nan 8.310 nan 0.000 0.532 155 N N 0.890 119.623 118.700 0.056 0.000 2.234 155 N HA 0.351 5.090 4.740 -0.002 0.000 0.227 155 N C -1.006 174.540 175.510 0.060 0.000 1.151 155 N CA 0.050 53.165 53.050 0.109 0.000 0.865 155 N CB 0.752 39.293 38.487 0.090 0.000 1.066 155 N HN 0.428 nan 8.380 nan 0.000 0.515 156 L N 0.978 122.208 121.223 0.012 0.000 2.388 156 L HA 0.561 4.900 4.340 -0.002 0.000 0.267 156 L C -0.124 176.724 176.870 -0.037 0.000 0.995 156 L CA -0.779 54.047 54.840 -0.025 0.000 0.864 156 L CB 1.660 43.681 42.059 -0.063 0.000 1.216 156 L HN -0.124 nan 8.230 nan 0.000 0.430 157 A N 3.779 126.567 122.820 -0.053 0.000 2.362 157 A HA 0.746 5.064 4.320 -0.002 0.000 0.276 157 A C -0.226 177.320 177.584 -0.064 0.000 1.153 157 A CA -0.260 51.729 52.037 -0.081 0.000 0.813 157 A CB 0.681 19.613 19.000 -0.113 0.000 1.081 157 A HN 0.416 nan 8.150 nan 0.000 0.507 158 V N 3.313 123.193 119.914 -0.057 0.000 2.876 158 V HA 0.435 4.554 4.120 -0.002 0.000 0.312 158 V C -0.296 175.777 176.094 -0.035 0.000 1.085 158 V CA -0.883 61.388 62.300 -0.049 0.000 0.945 158 V CB 2.080 33.874 31.823 -0.048 0.000 1.017 158 V HN 1.119 nan 8.190 nan 0.000 0.428 159 N N 1.536 120.222 118.700 -0.022 0.000 2.671 159 N HA 0.342 5.081 4.740 -0.002 0.000 0.303 159 N C 0.646 176.155 175.510 -0.002 0.000 1.277 159 N CA -0.717 52.327 53.050 -0.010 0.000 0.933 159 N CB 0.583 39.066 38.487 -0.005 0.000 1.190 159 N HN 0.447 nan 8.380 nan 0.000 0.600 160 E N -0.476 119.726 120.200 0.003 0.000 2.130 160 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 160 E C -0.186 176.420 176.600 0.010 0.000 0.998 160 E CA 1.267 57.669 56.400 0.003 0.000 0.806 160 E CB -0.324 29.381 29.700 0.008 0.000 0.738 160 E HN 0.592 nan 8.360 nan 0.000 0.459 161 D N -0.142 120.274 120.400 0.028 0.000 2.400 161 D HA 0.006 4.645 4.640 -0.002 0.000 0.243 161 D C 0.241 176.608 176.300 0.111 0.000 1.184 161 D CA 0.004 54.035 54.000 0.051 0.000 0.853 161 D CB -0.603 40.228 40.800 0.052 0.000 0.944 161 D HN 0.067 nan 8.370 nan 0.000 0.501 162 C N 1.168 120.516 119.300 0.081 0.000 4.274 162 C HA -0.208 4.250 4.460 -0.002 0.000 0.297 162 C C 0.623 175.730 174.990 0.195 0.000 1.446 162 C CA 0.352 59.448 59.018 0.130 0.000 2.016 162 C CB -2.136 25.716 27.740 0.187 0.000 1.273 162 C HN 0.361 nan 8.230 nan 0.000 0.782 163 E N -0.611 119.650 120.200 0.103 0.000 2.266 163 E HA 0.659 5.007 4.350 -0.002 0.000 0.277 163 E C -0.113 176.439 176.600 -0.080 0.000 1.018 163 E CA -0.299 56.112 56.400 0.019 0.000 0.840 163 E CB 1.214 30.940 29.700 0.044 0.000 1.082 163 E HN 0.523 nan 8.360 nan 0.000 0.395 164 L N 2.296 123.423 121.223 -0.160 0.000 2.354 164 L HA 0.569 4.907 4.340 -0.002 0.000 0.269 164 L C -1.385 175.420 176.870 -0.108 0.000 1.005 164 L CA -0.532 54.223 54.840 -0.141 0.000 0.819 164 L CB 1.203 43.145 42.059 -0.196 0.000 1.311 164 L HN 0.400 nan 8.230 nan 0.000 0.423 165 K N 4.948 125.307 120.400 -0.068 0.000 2.468 165 K HA 0.527 4.846 4.320 -0.002 0.000 0.252 165 K C -1.388 175.215 176.600 0.005 0.000 0.932 165 K CA -0.636 55.635 56.287 -0.026 0.000 0.794 165 K CB 2.508 35.006 32.500 -0.003 0.000 1.241 165 K HN 0.505 nan 8.250 nan 0.000 0.428 166 I N 4.532 125.135 120.570 0.054 0.000 2.428 166 I HA 0.293 4.462 4.170 -0.002 0.000 0.289 166 I C -0.193 176.069 176.117 0.240 0.000 1.019 166 I CA -0.592 60.793 61.300 0.142 0.000 1.351 166 I CB 0.520 38.620 38.000 0.167 0.000 1.412 166 I HN 0.298 nan 8.210 nan 0.000 0.513 167 L N 4.038 125.375 121.223 0.189 0.000 2.279 167 L HA 0.510 4.848 4.340 -0.002 0.000 0.262 167 L C -0.085 176.791 176.870 0.011 0.000 1.019 167 L CA -0.795 54.073 54.840 0.046 0.000 0.823 167 L CB 1.190 43.260 42.059 0.019 0.000 1.358 167 L HN 0.517 nan 8.230 nan 0.000 0.432 168 D N 0.042 120.287 120.400 -0.258 0.000 2.837 168 D HA -0.224 4.414 4.640 -0.002 0.000 0.230 168 D C -0.514 175.466 176.300 -0.533 0.000 1.152 168 D CA 1.084 54.905 54.000 -0.298 0.000 0.736 168 D CB -1.018 39.759 40.800 -0.037 0.000 1.084 168 D HN 0.405 nan 8.370 nan 0.000 0.429 169 F N -2.365 117.332 119.950 -0.422 0.000 2.370 169 F HA 0.552 5.077 4.527 -0.003 0.000 0.319 169 F C 1.684 177.291 175.800 -0.322 0.000 1.129 169 F CA -0.525 57.081 58.000 -0.657 0.000 1.109 169 F CB 0.656 39.424 39.000 -0.386 0.000 1.262 169 F HN -0.041 nan 8.300 nan 0.000 0.534 170 G N 2.046 110.860 108.800 0.022 0.000 2.283 170 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.280 170 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.280 170 G C -0.599 174.286 174.900 -0.026 0.000 1.029 170 G CA 0.469 45.606 45.100 0.061 0.000 0.840 170 G HN 1.536 nan 8.290 nan 0.000 0.505 171 L N -4.423 116.739 121.223 -0.101 0.000 2.399 171 L HA 0.842 5.181 4.340 -0.002 0.000 0.266 171 L C -0.119 176.688 176.870 -0.105 0.000 1.516 171 L CA -0.900 53.878 54.840 -0.104 0.000 0.715 171 L CB -0.391 41.587 42.059 -0.135 0.000 0.933 171 L HN 1.184 nan 8.230 nan 0.000 0.524 172 A N 1.173 123.942 122.820 -0.084 0.000 2.374 172 A HA 1.017 5.336 4.320 -0.002 0.000 0.305 172 A C 0.236 177.776 177.584 -0.074 0.000 1.053 172 A CA -0.092 51.904 52.037 -0.068 0.000 0.726 172 A CB 1.885 20.860 19.000 -0.042 0.000 1.229 172 A HN 0.636 nan 8.150 nan 0.000 0.431 173 R N 0.803 121.263 120.500 -0.066 0.000 3.701 173 R HA 0.152 4.491 4.340 -0.002 0.000 0.091 173 R C 0.656 176.965 176.300 0.016 0.000 0.544 173 R CA -0.213 55.844 56.100 -0.071 0.000 0.409 173 R CB 0.138 30.331 30.300 -0.178 0.000 0.500 173 R HN 0.605 nan 8.270 nan 0.000 0.332 174 H N 1.894 120.936 119.070 -0.046 0.000 2.568 174 H HA 0.024 4.578 4.556 -0.002 0.000 0.281 174 H C 0.259 175.562 175.328 -0.042 0.000 1.028 174 H CA 0.762 56.785 56.048 -0.042 0.000 1.199 174 H CB 0.124 29.858 29.762 -0.047 0.000 1.352 174 H HN 0.228 nan 8.280 nan 0.000 0.605 175 T N 0.408 115.001 114.554 0.066 0.000 2.939 175 T HA -0.111 4.237 4.350 -0.002 0.000 0.319 175 T C 0.327 175.032 174.700 0.009 0.000 1.082 175 T CA -0.226 61.883 62.100 0.015 0.000 1.133 175 T CB 0.514 69.376 68.868 -0.011 0.000 1.019 175 T HN 0.298 nan 8.240 nan 0.000 0.548 184 A N 1.812 124.560 122.820 -0.120 0.000 2.389 184 A HA 0.394 4.713 4.320 -0.002 0.000 0.668 184 A C 0.357 177.829 177.584 -0.186 0.000 0.196 184 A CA 0.639 52.594 52.037 -0.137 0.000 0.132 184 A CB -1.994 16.946 19.000 -0.099 0.000 3.869 184 A HN 2.977 nan 8.150 nan 0.000 0.534 185 T N 0.601 114.996 114.554 -0.265 0.000 2.933 185 T HA 0.408 4.756 4.350 -0.002 0.000 0.306 185 T C 0.770 175.311 174.700 -0.265 0.000 1.045 185 T CA 0.773 62.612 62.100 -0.435 0.000 1.143 185 T CB 0.441 68.907 68.868 -0.669 0.000 1.003 185 T HN 1.321 nan 8.240 nan 0.000 0.540 186 R N 1.556 121.904 120.500 -0.252 0.000 2.472 186 R HA 0.309 4.648 4.340 -0.002 0.000 0.279 186 R C 1.092 177.449 176.300 0.094 0.000 0.953 186 R CA -0.475 55.586 56.100 -0.065 0.000 1.088 186 R CB -0.197 30.047 30.300 -0.095 0.000 1.197 186 R HN 0.638 nan 8.270 nan 0.000 0.536 187 W N 0.210 121.455 121.300 -0.092 0.000 2.389 187 W HA -0.115 4.544 4.660 -0.002 0.000 0.267 187 W C 0.261 176.578 176.519 -0.336 0.000 1.219 187 W CA 0.671 57.861 57.345 -0.259 0.000 1.189 187 W CB -0.550 28.589 29.460 -0.534 0.000 1.129 187 W HN 0.231 nan 8.180 nan 0.000 0.581 188 Y N -1.481 119.028 120.300 0.349 0.000 2.557 188 Y HA 0.299 4.848 4.550 -0.002 0.000 0.247 188 Y C 1.143 177.239 175.900 0.326 0.000 1.164 188 Y CA -0.848 57.442 58.100 0.317 0.000 1.218 188 Y CB -0.316 38.252 38.460 0.180 0.000 1.210 188 Y HN -0.354 nan 8.280 nan 0.000 0.529 189 R N 1.759 122.452 120.500 0.322 0.000 2.390 189 R HA 0.593 4.932 4.340 -0.002 0.000 0.291 189 R C 0.158 176.479 176.300 0.034 0.000 1.070 189 R CA -0.278 55.916 56.100 0.158 0.000 1.014 189 R CB 0.558 30.872 30.300 0.023 0.000 1.007 189 R HN 0.227 nan 8.270 nan 0.000 0.466 190 A N 6.269 129.024 122.820 -0.110 0.000 2.511 190 A HA 0.167 4.486 4.320 -0.002 0.000 0.242 190 A C -1.701 175.485 177.584 -0.664 0.000 1.069 190 A CA -1.203 50.459 52.037 -0.624 0.000 0.763 190 A CB 0.154 18.965 19.000 -0.315 0.000 1.001 190 A HN 0.688 nan 8.150 nan 0.000 0.498 191 P HA -0.305 nan 4.420 nan 0.000 0.217 191 P C 1.520 178.242 177.300 -0.964 0.000 1.162 191 P CA 2.073 64.668 63.100 -0.841 0.000 0.901 191 P CB 0.056 31.260 31.700 -0.827 0.000 0.793 192 E N -0.290 119.410 120.200 -0.834 0.000 2.049 192 E HA -0.202 4.147 4.350 -0.002 0.000 0.198 192 E C 1.995 178.277 176.600 -0.531 0.000 1.007 192 E CA 1.545 57.459 56.400 -0.811 0.000 0.809 192 E CB -1.493 28.074 29.700 -0.222 0.000 0.749 192 E HN 0.176 nan 8.360 nan 0.000 0.450 193 I N 1.473 121.845 120.570 -0.331 0.000 2.179 193 I HA -0.203 3.966 4.170 -0.002 0.000 0.242 193 I C 2.783 178.768 176.117 -0.219 0.000 1.088 193 I CA 1.400 62.574 61.300 -0.209 0.000 1.357 193 I CB -0.862 37.032 38.000 -0.177 0.000 1.051 193 I HN 0.237 nan 8.210 nan 0.000 0.409 194 M N -0.032 119.400 119.600 -0.280 0.000 2.394 194 M HA -0.111 4.367 4.480 -0.002 0.000 0.264 194 M C 1.364 177.545 176.300 -0.198 0.000 1.073 194 M CA 1.520 56.685 55.300 -0.226 0.000 1.111 194 M CB 0.175 32.637 32.600 -0.231 0.000 1.401 194 M HN 0.152 nan 8.290 nan 0.000 0.448 195 L N 0.984 121.997 121.223 -0.350 0.000 2.857 195 L HA 0.138 4.477 4.340 -0.002 0.000 0.249 195 L C 0.067 176.854 176.870 -0.139 0.000 1.172 195 L CA -0.259 54.434 54.840 -0.245 0.000 0.980 195 L CB -0.403 41.380 42.059 -0.459 0.000 1.299 195 L HN 0.425 nan 8.230 nan 0.000 0.535 196 N N -0.259 118.344 118.700 -0.161 0.000 2.756 196 N HA -0.275 4.464 4.740 -0.002 0.000 0.269 196 N C 0.409 175.984 175.510 0.109 0.000 0.949 196 N CA 1.115 54.144 53.050 -0.036 0.000 0.845 196 N CB -1.443 37.049 38.487 0.008 0.000 0.919 196 N HN 0.645 nan 8.380 nan 0.000 0.566 197 W N -0.429 120.877 121.300 0.009 0.000 2.704 197 W HA 0.323 4.982 4.660 -0.002 0.000 0.266 197 W C 0.849 177.379 176.519 0.017 0.000 1.266 197 W CA 0.143 57.494 57.345 0.010 0.000 1.377 197 W CB -0.584 28.882 29.460 0.010 0.000 1.082 197 W HN 0.472 nan 8.180 nan 0.000 0.608 198 M N -1.310 118.620 119.600 0.551 0.000 2.803 198 M HA 0.478 4.956 4.480 -0.002 0.000 0.283 198 M C -0.356 176.074 176.300 0.216 0.000 1.149 198 M CA -0.932 54.565 55.300 0.328 0.000 0.852 198 M CB 1.360 34.167 32.600 0.344 0.000 1.731 198 M HN -0.136 nan 8.290 nan 0.000 0.483 199 H N 1.082 120.205 119.070 0.088 0.000 2.527 199 H HA 0.350 4.904 4.556 -0.003 0.000 0.321 199 H C -1.672 173.668 175.328 0.020 0.000 1.087 199 H CA -0.326 55.711 56.048 -0.018 0.000 1.337 199 H CB 0.787 30.506 29.762 -0.072 0.000 1.440 199 H HN 0.632 nan 8.280 nan 0.000 0.490 200 Y N 3.391 123.730 120.300 0.065 0.000 2.304 200 Y HA 0.234 4.783 4.550 -0.003 0.000 0.327 200 Y C 0.404 176.410 175.900 0.175 0.000 1.209 200 Y CA -0.999 57.153 58.100 0.087 0.000 1.299 200 Y CB 0.208 38.655 38.460 -0.022 0.000 1.249 200 Y HN 0.475 nan 8.280 nan 0.000 0.519 201 N N 1.154 120.069 118.700 0.359 0.000 2.531 201 N HA 0.096 4.834 4.740 -0.002 0.000 0.301 201 N C 0.445 176.102 175.510 0.245 0.000 1.310 201 N CA -0.204 52.987 53.050 0.234 0.000 0.949 201 N CB 1.097 39.673 38.487 0.149 0.000 1.111 201 N HN 0.943 nan 8.380 nan 0.000 0.565 202 Q N -1.016 118.831 119.800 0.079 0.000 2.396 202 Q HA 0.054 4.392 4.340 -0.002 0.000 0.220 202 Q C 0.905 176.834 176.000 -0.117 0.000 0.900 202 Q CA 0.513 56.253 55.803 -0.105 0.000 0.925 202 Q CB 0.138 28.737 28.738 -0.232 0.000 1.065 202 Q HN 0.769 nan 8.270 nan 0.000 0.535 203 T N -1.568 113.005 114.554 0.031 0.000 3.227 203 T HA -0.034 4.314 4.350 -0.002 0.000 0.257 203 T C 1.559 176.353 174.700 0.157 0.000 1.162 203 T CA 0.707 62.876 62.100 0.114 0.000 1.051 203 T CB -0.380 68.570 68.868 0.137 0.000 0.953 203 T HN 0.206 nan 8.240 nan 0.000 0.535 204 V N -1.260 118.721 119.914 0.111 0.000 3.078 204 V HA -0.038 4.080 4.120 -0.002 0.000 0.265 204 V C 1.555 177.751 176.094 0.170 0.000 1.122 204 V CA 1.325 63.692 62.300 0.111 0.000 1.141 204 V CB -0.544 31.279 31.823 -0.001 0.000 0.735 204 V HN 0.247 nan 8.190 nan 0.000 0.498 205 D N 0.253 120.762 120.400 0.182 0.000 2.301 205 D HA 0.131 4.770 4.640 -0.002 0.000 0.206 205 D C 2.096 178.516 176.300 0.200 0.000 0.979 205 D CA 0.553 54.674 54.000 0.202 0.000 0.874 205 D CB 0.121 41.091 40.800 0.283 0.000 0.968 205 D HN 0.386 nan 8.370 nan 0.000 0.510 206 I N 0.619 121.322 120.570 0.221 0.000 2.226 206 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 206 I C 2.337 178.570 176.117 0.193 0.000 1.100 206 I CA 0.779 62.186 61.300 0.178 0.000 1.374 206 I CB -1.063 37.041 38.000 0.174 0.000 1.057 206 I HN 0.265 nan 8.210 nan 0.000 0.413 207 W N 2.262 123.624 121.300 0.103 0.000 2.317 207 W HA -0.267 4.392 4.660 -0.003 0.000 0.318 207 W C 2.582 179.190 176.519 0.148 0.000 1.227 207 W CA 2.133 59.556 57.345 0.129 0.000 1.269 207 W CB -0.362 29.169 29.460 0.118 0.000 1.155 207 W HN 0.121 nan 8.180 nan 0.000 0.484 208 S N 0.828 116.725 115.700 0.329 0.000 2.359 208 S HA -0.216 4.253 4.470 -0.002 0.000 0.224 208 S C 1.831 176.479 174.600 0.080 0.000 1.035 208 S CA 1.875 60.215 58.200 0.233 0.000 1.018 208 S CB -0.930 62.368 63.200 0.164 0.000 0.876 208 S HN 0.152 nan 8.310 nan 0.000 0.448 209 V N 1.805 121.744 119.914 0.041 0.000 2.392 209 V HA -0.172 3.946 4.120 -0.002 0.000 0.249 209 V C 2.619 178.693 176.094 -0.034 0.000 1.059 209 V CA 1.900 64.197 62.300 -0.005 0.000 1.051 209 V CB -1.585 30.244 31.823 0.010 0.000 0.658 209 V HN 0.599 nan 8.190 nan 0.000 0.455 210 G N -1.029 107.722 108.800 -0.082 0.000 2.446 210 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 210 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 210 G C 1.745 176.537 174.900 -0.180 0.000 1.168 210 G CA 1.363 46.362 45.100 -0.168 0.000 0.771 210 G HN 0.542 nan 8.290 nan 0.000 0.551 211 C N 0.412 119.614 119.300 -0.164 0.000 2.425 211 C HA 0.030 4.488 4.460 -0.002 0.000 0.277 211 C C 2.859 177.894 174.990 0.075 0.000 1.280 211 C CA 0.509 59.488 59.018 -0.066 0.000 1.744 211 C CB -1.009 26.826 27.740 0.160 0.000 1.989 211 C HN 0.470 nan 8.230 nan 0.000 0.491 212 I N 0.270 120.890 120.570 0.083 0.000 2.202 212 I HA -0.258 3.910 4.170 -0.002 0.000 0.242 212 I C 2.674 178.787 176.117 -0.006 0.000 1.091 212 I CA 1.620 62.933 61.300 0.022 0.000 1.368 212 I CB -0.510 37.442 38.000 -0.080 0.000 1.058 212 I HN 0.350 nan 8.210 nan 0.000 0.410 213 M N 0.773 120.350 119.600 -0.037 0.000 2.159 213 M HA -0.206 4.273 4.480 -0.002 0.000 0.263 213 M C 2.373 178.605 176.300 -0.113 0.000 1.063 213 M CA 2.087 57.356 55.300 -0.052 0.000 1.110 213 M CB -0.082 32.474 32.600 -0.074 0.000 1.374 213 M HN 0.284 nan 8.290 nan 0.000 0.411 214 A N -0.102 122.624 122.820 -0.156 0.000 1.898 214 A HA -0.220 4.098 4.320 -0.002 0.000 0.216 214 A C 1.922 179.473 177.584 -0.054 0.000 1.181 214 A CA 1.919 53.843 52.037 -0.188 0.000 0.620 214 A CB -0.852 18.045 19.000 -0.171 0.000 0.819 214 A HN 0.691 nan 8.150 nan 0.000 0.442 215 E N 0.015 120.206 120.200 -0.016 0.000 2.077 215 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 215 E C 1.930 178.548 176.600 0.029 0.000 0.989 215 E CA 1.148 57.562 56.400 0.023 0.000 0.800 215 E CB -0.240 29.518 29.700 0.097 0.000 0.746 215 E HN 0.605 nan 8.360 nan 0.000 0.452 216 L N 0.540 121.780 121.223 0.027 0.000 2.042 216 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 216 L C 2.620 179.515 176.870 0.042 0.000 1.076 216 L CA 1.002 55.866 54.840 0.040 0.000 0.749 216 L CB -0.445 41.644 42.059 0.050 0.000 0.893 216 L HN 0.315 nan 8.230 nan 0.000 0.432 217 L N -0.578 120.655 121.223 0.016 0.000 2.023 217 L HA -0.153 4.185 4.340 -0.002 0.000 0.205 217 L C 2.830 179.726 176.870 0.044 0.000 1.073 217 L CA 1.918 56.768 54.840 0.016 0.000 0.745 217 L CB -0.715 41.306 42.059 -0.064 0.000 0.900 217 L HN 0.435 nan 8.230 nan 0.000 0.435 218 T N -3.695 110.895 114.554 0.059 0.000 2.985 218 T HA 0.062 4.410 4.350 -0.002 0.000 0.266 218 T C 1.522 176.241 174.700 0.032 0.000 1.076 218 T CA 0.824 62.967 62.100 0.072 0.000 1.135 218 T CB 0.244 69.170 68.868 0.096 0.000 0.890 218 T HN 0.515 nan 8.240 nan 0.000 0.480 219 G N 2.181 110.997 108.800 0.028 0.000 2.175 219 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.244 219 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.244 219 G C 0.133 175.037 174.900 0.007 0.000 0.982 219 G CA 0.127 45.241 45.100 0.023 0.000 0.641 219 G HN 1.010 nan 8.290 nan 0.000 0.527 220 R N -0.450 120.042 120.500 -0.012 0.000 2.740 220 R HA 0.652 4.990 4.340 -0.002 0.000 0.273 220 R C -0.463 175.787 176.300 -0.084 0.000 0.998 220 R CA -0.325 55.746 56.100 -0.048 0.000 0.900 220 R CB 0.472 30.728 30.300 -0.073 0.000 1.223 220 R HN 0.065 nan 8.270 nan 0.000 0.466 221 T N 2.881 117.353 114.554 -0.138 0.000 2.871 221 T HA -0.025 4.324 4.350 -0.002 0.000 0.296 221 T C 1.326 175.829 174.700 -0.329 0.000 0.998 221 T CA -0.301 61.661 62.100 -0.229 0.000 1.162 221 T CB 0.482 69.068 68.868 -0.470 0.000 0.947 221 T HN 0.490 nan 8.240 nan 0.000 0.536 222 L N 2.779 123.775 121.223 -0.378 0.000 1.961 222 L HA 0.125 4.463 4.340 -0.002 0.000 0.210 222 L C 0.561 177.010 176.870 -0.702 0.000 1.072 222 L CA 1.860 56.320 54.840 -0.634 0.000 0.749 222 L CB -0.323 41.182 42.059 -0.923 0.000 0.889 222 L HN 0.671 nan 8.230 nan 0.000 0.432 223 F N 0.963 120.777 119.950 -0.227 0.000 2.471 223 F HA 0.386 4.912 4.527 -0.003 0.000 0.318 223 F C -1.964 173.578 175.800 -0.430 0.000 1.308 223 F CA -2.839 55.035 58.000 -0.209 0.000 1.162 223 F CB -0.205 38.783 39.000 -0.020 0.000 1.383 223 F HN 0.098 nan 8.300 nan 0.000 0.552 224 P HA 0.112 nan 4.420 nan 0.000 0.225 224 P C 0.809 177.839 177.300 -0.449 0.000 1.768 224 P CA 0.350 62.655 63.100 -1.325 0.000 0.943 224 P CB 0.178 31.179 31.700 -1.165 0.000 1.936 225 G N 1.357 110.125 108.800 -0.054 0.000 2.590 225 G HA2 0.173 4.131 3.960 -0.002 0.000 0.276 225 G HA3 0.173 4.131 3.960 -0.002 0.000 0.276 225 G C 0.954 175.993 174.900 0.233 0.000 1.337 225 G CA 0.589 45.758 45.100 0.114 0.000 1.030 225 G HN 0.339 nan 8.290 nan 0.000 0.534 226 T N -3.737 110.913 114.554 0.160 0.000 3.010 226 T HA 0.267 4.615 4.350 -0.002 0.000 0.252 226 T C 0.058 174.817 174.700 0.098 0.000 0.963 226 T CA 0.807 62.993 62.100 0.144 0.000 0.952 226 T CB 0.343 69.269 68.868 0.098 0.000 1.182 226 T HN 0.726 nan 8.240 nan 0.000 0.495 227 D N -0.826 119.624 120.400 0.084 0.000 2.599 227 D HA 0.379 5.018 4.640 -0.002 0.000 0.252 227 D C 0.280 176.627 176.300 0.078 0.000 1.232 227 D CA -0.790 53.252 54.000 0.071 0.000 0.819 227 D CB 0.517 41.374 40.800 0.094 0.000 1.401 227 D HN -0.035 nan 8.370 nan 0.000 0.429 228 H N 0.119 119.188 119.070 -0.001 0.000 2.291 228 H HA -0.262 4.292 4.556 -0.002 0.000 0.275 228 H C 1.713 177.035 175.328 -0.011 0.000 1.115 228 H CA 2.755 58.788 56.048 -0.025 0.000 1.200 228 H CB -0.367 29.359 29.762 -0.060 0.000 1.444 228 H HN 0.389 nan 8.280 nan 0.000 0.576 229 I N 0.336 120.995 120.570 0.149 0.000 2.064 229 I HA -0.351 3.817 4.170 -0.002 0.000 0.234 229 I C 2.482 178.658 176.117 0.099 0.000 1.019 229 I CA 1.958 63.319 61.300 0.102 0.000 1.301 229 I CB -1.413 36.635 38.000 0.081 0.000 1.017 229 I HN 0.410 nan 8.210 nan 0.000 0.392 230 D N 0.337 120.788 120.400 0.085 0.000 2.192 230 D HA -0.292 4.346 4.640 -0.002 0.000 0.189 230 D C 2.115 178.453 176.300 0.063 0.000 1.007 230 D CA 2.251 56.293 54.000 0.071 0.000 0.859 230 D CB -0.193 40.648 40.800 0.068 0.000 0.936 230 D HN 0.367 nan 8.370 nan 0.000 0.447 231 Q N -0.278 119.560 119.800 0.064 0.000 1.985 231 Q HA -0.149 4.189 4.340 -0.002 0.000 0.207 231 Q C 2.237 178.235 176.000 -0.004 0.000 0.996 231 Q CA 1.630 57.460 55.803 0.045 0.000 0.851 231 Q CB -1.023 27.737 28.738 0.036 0.000 0.921 231 Q HN 0.396 nan 8.270 nan 0.000 0.418 232 L N 0.370 121.601 121.223 0.013 0.000 2.189 232 L HA -0.203 4.135 4.340 -0.002 0.000 0.214 232 L C 1.644 178.530 176.870 0.026 0.000 1.097 232 L CA 1.867 56.717 54.840 0.017 0.000 0.764 232 L CB -0.410 41.720 42.059 0.118 0.000 0.900 232 L HN 0.125 nan 8.230 nan 0.000 0.436 233 K N -0.588 119.840 120.400 0.046 0.000 2.062 233 K HA -0.004 4.314 4.320 -0.002 0.000 0.205 233 K C 2.105 178.713 176.600 0.012 0.000 1.051 233 K CA 1.231 57.543 56.287 0.043 0.000 0.941 233 K CB -0.586 31.949 32.500 0.058 0.000 0.719 233 K HN 0.375 nan 8.250 nan 0.000 0.440 234 L N 0.600 121.825 121.223 0.003 0.000 2.275 234 L HA -0.069 4.270 4.340 -0.002 0.000 0.215 234 L C 2.241 179.060 176.870 -0.085 0.000 1.119 234 L CA 0.717 55.578 54.840 0.034 0.000 0.790 234 L CB -0.300 41.834 42.059 0.127 0.000 0.919 234 L HN 0.094 nan 8.230 nan 0.000 0.443 235 I N -0.658 119.730 120.570 -0.303 0.000 2.339 235 I HA -0.229 3.939 4.170 -0.002 0.000 0.245 235 I C 2.322 178.385 176.117 -0.090 0.000 1.096 235 I CA 0.848 61.853 61.300 -0.493 0.000 1.408 235 I CB -0.013 37.722 38.000 -0.442 0.000 1.092 235 I HN 0.152 nan 8.210 nan 0.000 0.423 236 L N 0.255 121.468 121.223 -0.016 0.000 2.083 236 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 236 L C 2.709 179.617 176.870 0.064 0.000 1.083 236 L CA 1.099 55.970 54.840 0.052 0.000 0.752 236 L CB -0.572 41.518 42.059 0.052 0.000 0.899 236 L HN 0.195 nan 8.230 nan 0.000 0.433 237 R N 0.023 120.550 120.500 0.046 0.000 2.170 237 R HA -0.216 4.123 4.340 -0.002 0.000 0.242 237 R C 2.072 178.417 176.300 0.074 0.000 1.145 237 R CA 1.612 57.743 56.100 0.051 0.000 0.984 237 R CB -0.082 30.243 30.300 0.041 0.000 0.869 237 R HN 0.276 nan 8.270 nan 0.000 0.455 238 L N -0.598 120.696 121.223 0.118 0.000 2.347 238 L HA -0.013 4.326 4.340 -0.002 0.000 0.196 238 L C 1.993 179.024 176.870 0.268 0.000 1.072 238 L CA 0.847 55.782 54.840 0.158 0.000 0.817 238 L CB 0.058 42.250 42.059 0.222 0.000 1.029 238 L HN -0.030 nan 8.230 nan 0.000 0.478 239 V N -1.761 118.331 119.914 0.297 0.000 3.052 239 V HA 0.579 4.697 4.120 -0.002 0.000 0.254 239 V C 1.001 177.228 176.094 0.222 0.000 1.100 239 V CA 0.417 62.919 62.300 0.336 0.000 1.112 239 V CB -1.201 30.855 31.823 0.387 0.000 0.738 239 V HN 0.691 nan 8.190 nan 0.000 0.469 240 G N 0.626 109.524 108.800 0.164 0.000 2.570 240 G HA2 0.076 4.035 3.960 -0.002 0.000 0.686 240 G HA3 0.076 4.035 3.960 -0.002 0.000 0.686 240 G C -0.307 174.649 174.900 0.093 0.000 1.257 240 G CA -0.317 44.852 45.100 0.113 0.000 0.846 240 G HN 1.274 nan 8.290 nan 0.000 0.627 241 T N 0.259 114.848 114.554 0.059 0.000 2.913 241 T HA 0.626 4.974 4.350 -0.002 0.000 0.297 241 T C -1.748 172.972 174.700 0.033 0.000 1.029 241 T CA -0.771 61.352 62.100 0.038 0.000 1.104 241 T CB 1.214 70.086 68.868 0.006 0.000 0.964 241 T HN 0.519 nan 8.240 nan 0.000 0.532 242 P HA 0.305 nan 4.420 nan 0.000 0.269 242 P C 0.627 177.919 177.300 -0.013 0.000 1.211 242 P CA -0.120 62.980 63.100 -0.001 0.000 0.781 242 P CB 0.122 31.787 31.700 -0.059 0.000 0.877 243 G N -0.195 108.600 108.800 -0.009 0.000 2.736 243 G HA2 0.461 4.419 3.960 -0.002 0.000 0.229 243 G HA3 0.461 4.419 3.960 -0.002 0.000 0.229 243 G C 0.810 175.694 174.900 -0.028 0.000 1.380 243 G CA 0.060 45.153 45.100 -0.012 0.000 1.040 243 G HN 0.472 nan 8.290 nan 0.000 0.568 244 A N -0.867 121.940 122.820 -0.022 0.000 1.825 244 A HA 0.021 4.339 4.320 -0.002 0.000 0.214 244 A C 2.067 179.632 177.584 -0.032 0.000 1.206 244 A CA 2.114 54.134 52.037 -0.028 0.000 0.609 244 A CB -1.015 17.973 19.000 -0.020 0.000 0.851 244 A HN 0.714 nan 8.150 nan 0.000 0.445 245 E N -0.738 119.450 120.200 -0.020 0.000 2.086 245 E HA -0.257 4.091 4.350 -0.002 0.000 0.200 245 E C 1.909 178.494 176.600 -0.026 0.000 1.012 245 E CA 1.636 58.026 56.400 -0.018 0.000 0.812 245 E CB -0.227 29.470 29.700 -0.005 0.000 0.743 245 E HN 0.389 nan 8.360 nan 0.000 0.453 246 L N 0.849 122.058 121.223 -0.024 0.000 1.970 246 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 246 L C 2.408 179.220 176.870 -0.096 0.000 1.071 246 L CA 1.717 56.537 54.840 -0.035 0.000 0.751 246 L CB -1.016 41.035 42.059 -0.012 0.000 0.889 246 L HN 0.331 nan 8.230 nan 0.000 0.432 247 L N 0.060 121.215 121.223 -0.114 0.000 2.013 247 L HA -0.286 4.052 4.340 -0.002 0.000 0.212 247 L C 2.655 179.439 176.870 -0.143 0.000 1.073 247 L CA 2.391 57.132 54.840 -0.166 0.000 0.753 247 L CB -0.759 41.223 42.059 -0.127 0.000 0.890 247 L HN 0.425 nan 8.230 nan 0.000 0.432 248 K N -0.307 120.038 120.400 -0.090 0.000 2.059 248 K HA -0.275 4.043 4.320 -0.002 0.000 0.212 248 K C 2.006 178.565 176.600 -0.067 0.000 1.050 248 K CA 2.223 58.470 56.287 -0.067 0.000 0.927 248 K CB -0.132 32.342 32.500 -0.044 0.000 0.714 248 K HN 0.381 nan 8.250 nan 0.000 0.447 249 K N 0.248 120.610 120.400 -0.064 0.000 2.439 249 K HA 0.028 4.347 4.320 -0.002 0.000 0.197 249 K C 0.344 176.907 176.600 -0.060 0.000 1.041 249 K CA 0.281 56.542 56.287 -0.043 0.000 0.970 249 K CB 0.035 32.527 32.500 -0.013 0.000 0.773 249 K HN 0.217 nan 8.250 nan 0.000 0.479 250 I N 1.800 122.281 120.570 -0.148 0.000 2.483 250 I HA -0.100 4.069 4.170 -0.002 0.000 0.291 250 I C 1.573 177.628 176.117 -0.104 0.000 1.112 250 I CA -0.099 61.071 61.300 -0.217 0.000 1.350 250 I CB 0.982 38.684 38.000 -0.496 0.000 1.419 250 I HN 0.105 nan 8.210 nan 0.000 0.523 251 S N 4.047 119.736 115.700 -0.019 0.000 2.359 251 S HA -0.160 4.309 4.470 -0.002 0.000 0.224 251 S C 1.290 175.892 174.600 0.004 0.000 1.035 251 S CA 1.127 59.331 58.200 0.007 0.000 1.018 251 S CB 0.057 63.285 63.200 0.046 0.000 0.876 251 S HN 0.730 nan 8.310 nan 0.000 0.448 252 S N 1.104 116.817 115.700 0.022 0.000 2.525 252 S HA 0.047 4.516 4.470 -0.002 0.000 0.285 252 S C 0.954 175.553 174.600 -0.001 0.000 1.283 252 S CA -0.049 58.168 58.200 0.028 0.000 1.072 252 S CB 0.709 63.953 63.200 0.073 0.000 0.867 252 S HN 0.591 nan 8.310 nan 0.000 0.492 253 E N 3.721 123.923 120.200 0.002 0.000 2.006 253 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 253 E C 1.960 178.562 176.600 0.003 0.000 0.993 253 E CA 1.644 58.040 56.400 -0.006 0.000 0.808 253 E CB -0.455 29.244 29.700 -0.001 0.000 0.764 253 E HN 0.904 nan 8.360 nan 0.000 0.449 254 S N 0.372 116.083 115.700 0.017 0.000 2.462 254 S HA -0.137 4.332 4.470 -0.002 0.000 0.243 254 S C 1.962 176.596 174.600 0.057 0.000 1.003 254 S CA 1.024 59.243 58.200 0.032 0.000 0.970 254 S CB -0.264 62.950 63.200 0.024 0.000 0.762 254 S HN 0.429 nan 8.310 nan 0.000 0.510 255 A N 3.314 126.164 122.820 0.050 0.000 1.855 255 A HA 0.034 4.352 4.320 -0.002 0.000 0.213 255 A C 2.332 179.914 177.584 -0.003 0.000 1.195 255 A CA 1.115 53.196 52.037 0.072 0.000 0.610 255 A CB -0.652 18.395 19.000 0.079 0.000 0.837 255 A HN 0.707 nan 8.150 nan 0.000 0.444 256 R N -0.041 120.410 120.500 -0.082 0.000 2.237 256 R HA 0.014 4.352 4.340 -0.002 0.000 0.219 256 R C 1.401 177.662 176.300 -0.065 0.000 1.080 256 R CA 1.624 57.645 56.100 -0.131 0.000 0.995 256 R CB -0.649 29.567 30.300 -0.140 0.000 0.875 256 R HN 0.618 nan 8.270 nan 0.000 0.462 257 N N -0.390 118.305 118.700 -0.009 0.000 2.300 257 N HA -0.156 4.583 4.740 -0.002 0.000 0.179 257 N C 1.207 176.734 175.510 0.028 0.000 1.016 257 N CA 0.682 53.733 53.050 0.003 0.000 0.876 257 N CB -0.077 38.423 38.487 0.021 0.000 0.979 257 N HN 0.201 nan 8.380 nan 0.000 0.432 258 Y N 1.665 121.949 120.300 -0.027 0.000 2.373 258 Y HA -0.054 4.494 4.550 -0.002 0.000 0.293 258 Y C 1.955 177.849 175.900 -0.011 0.000 1.129 258 Y CA 0.846 58.944 58.100 -0.004 0.000 1.226 258 Y CB -0.002 38.475 38.460 0.029 0.000 1.000 258 Y HN 0.008 nan 8.280 nan 0.000 0.549 259 I N 0.343 120.861 120.570 -0.086 0.000 2.193 259 I HA -0.275 3.893 4.170 -0.002 0.000 0.240 259 I C 2.053 178.068 176.117 -0.170 0.000 1.084 259 I CA 1.483 62.692 61.300 -0.153 0.000 1.365 259 I CB -1.401 36.498 38.000 -0.168 0.000 1.064 259 I HN 0.338 nan 8.210 nan 0.000 0.410 260 Q N 0.352 120.073 119.800 -0.131 0.000 2.437 260 Q HA -0.087 4.252 4.340 -0.002 0.000 0.210 260 Q C 1.621 177.551 176.000 -0.117 0.000 0.972 260 Q CA 1.246 56.985 55.803 -0.106 0.000 0.903 260 Q CB -0.205 28.486 28.738 -0.078 0.000 0.967 260 Q HN 0.534 nan 8.270 nan 0.000 0.486 261 S N -0.285 115.316 115.700 -0.165 0.000 2.743 261 S HA 0.241 4.710 4.470 -0.002 0.000 0.230 261 S C 0.201 174.681 174.600 -0.199 0.000 0.950 261 S CA -0.309 57.794 58.200 -0.161 0.000 0.976 261 S CB -0.126 62.984 63.200 -0.149 0.000 0.779 261 S HN 0.120 nan 8.310 nan 0.000 0.487 262 L N 1.651 122.760 121.223 -0.191 0.000 2.381 262 L HA 0.441 4.780 4.340 -0.002 0.000 0.268 262 L C -0.192 176.624 176.870 -0.090 0.000 0.997 262 L CA -0.973 53.770 54.840 -0.160 0.000 0.818 262 L CB 2.082 44.020 42.059 -0.201 0.000 1.310 262 L HN 0.115 nan 8.230 nan 0.000 0.416 263 T N 0.227 114.745 114.554 -0.061 0.000 2.704 263 T HA -0.067 4.281 4.350 -0.002 0.000 0.271 263 T C 0.198 174.880 174.700 -0.030 0.000 1.000 263 T CA -0.210 61.868 62.100 -0.037 0.000 1.216 263 T CB 0.145 68.999 68.868 -0.023 0.000 0.961 263 T HN 0.484 nan 8.240 nan 0.000 0.515 264 Q N 3.367 123.151 119.800 -0.027 0.000 2.262 264 Q HA 0.062 4.401 4.340 -0.002 0.000 0.298 264 Q C -0.495 175.503 176.000 -0.003 0.000 1.083 264 Q CA 0.740 56.533 55.803 -0.017 0.000 0.962 264 Q CB 0.201 28.930 28.738 -0.015 0.000 1.104 264 Q HN 0.696 nan 8.270 nan 0.000 0.376 265 M N 6.561 126.165 119.600 0.007 0.000 2.528 265 M HA 0.512 4.991 4.480 -0.002 0.000 0.321 265 M C -2.145 174.176 176.300 0.034 0.000 1.153 265 M CA -1.902 53.410 55.300 0.021 0.000 0.951 265 M CB 2.185 34.800 32.600 0.026 0.000 1.705 265 M HN 0.474 nan 8.290 nan 0.000 0.451 266 P HA 0.267 nan 4.420 nan 0.000 0.284 266 P C -1.675 175.674 177.300 0.081 0.000 1.287 266 P CA -0.726 62.405 63.100 0.052 0.000 0.824 266 P CB 0.987 32.713 31.700 0.043 0.000 1.180 267 K N 1.322 121.781 120.400 0.098 0.000 2.276 267 K HA 0.255 4.574 4.320 -0.002 0.000 0.283 267 K C 0.296 176.997 176.600 0.168 0.000 1.044 267 K CA -0.296 56.083 56.287 0.153 0.000 0.944 267 K CB 0.158 32.740 32.500 0.137 0.000 1.012 267 K HN 0.397 nan 8.250 nan 0.000 0.472 268 M N 2.735 122.462 119.600 0.211 0.000 2.226 268 M HA -0.002 4.477 4.480 -0.002 0.000 0.324 268 M C 0.643 177.097 176.300 0.255 0.000 1.112 268 M CA -0.242 55.152 55.300 0.157 0.000 1.176 268 M CB 0.351 32.982 32.600 0.052 0.000 1.430 268 M HN 0.607 nan 8.290 nan 0.000 0.462 269 N N 1.551 120.346 118.700 0.159 0.000 2.421 269 N HA 0.010 4.749 4.740 -0.002 0.000 0.260 269 N C 0.233 175.882 175.510 0.233 0.000 1.173 269 N CA 0.198 53.359 53.050 0.185 0.000 0.960 269 N CB 0.070 38.614 38.487 0.095 0.000 1.273 269 N HN 0.432 nan 8.380 nan 0.000 0.497 270 F N 2.731 122.715 119.950 0.057 0.000 2.115 270 F HA -0.269 4.256 4.527 -0.002 0.000 0.300 270 F C 2.314 178.185 175.800 0.117 0.000 1.092 270 F CA 1.465 59.534 58.000 0.114 0.000 1.245 270 F CB -1.004 38.094 39.000 0.164 0.000 0.995 270 F HN 0.641 nan 8.300 nan 0.000 0.481 271 A N 0.645 123.614 122.820 0.248 0.000 1.869 271 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 271 A C 2.215 179.845 177.584 0.077 0.000 1.203 271 A CA 2.321 54.448 52.037 0.149 0.000 0.638 271 A CB -1.051 18.010 19.000 0.102 0.000 0.831 271 A HN 0.443 nan 8.150 nan 0.000 0.450 272 N N 0.180 118.899 118.700 0.031 0.000 2.166 272 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 272 N C 1.707 177.148 175.510 -0.115 0.000 1.019 272 N CA 1.726 54.760 53.050 -0.028 0.000 0.856 272 N CB -0.932 37.537 38.487 -0.030 0.000 0.993 272 N HN 0.335 nan 8.380 nan 0.000 0.426 273 V N 0.074 119.857 119.914 -0.219 0.000 2.332 273 V HA -0.171 3.947 4.120 -0.002 0.000 0.248 273 V C 0.718 176.403 176.094 -0.682 0.000 1.055 273 V CA 1.349 63.333 62.300 -0.528 0.000 1.038 273 V CB -0.637 30.672 31.823 -0.856 0.000 0.651 273 V HN 0.118 nan 8.190 nan 0.000 0.450 274 F N -0.260 119.622 119.950 -0.113 0.000 2.664 274 F HA 0.480 5.006 4.527 -0.002 0.000 0.322 274 F C 0.267 176.038 175.800 -0.049 0.000 1.324 274 F CA -0.913 57.033 58.000 -0.090 0.000 1.154 274 F CB 0.089 39.032 39.000 -0.093 0.000 1.236 274 F HN -0.040 nan 8.300 nan 0.000 0.532 275 I N 1.232 121.825 120.570 0.038 0.000 2.742 275 I HA 0.246 4.415 4.170 -0.002 0.000 0.287 275 I C 1.260 177.405 176.117 0.046 0.000 1.186 275 I CA 1.356 62.676 61.300 0.033 0.000 1.417 275 I CB 0.118 38.115 38.000 -0.005 0.000 1.377 275 I HN 0.707 nan 8.210 nan 0.000 0.556 276 G N 4.428 113.257 108.800 0.048 0.000 2.194 276 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.236 276 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.236 276 G C 0.337 175.266 174.900 0.049 0.000 0.987 276 G CA 0.007 45.132 45.100 0.041 0.000 0.635 276 G HN 1.144 nan 8.290 nan 0.000 0.520 277 A N -0.119 122.740 122.820 0.066 0.000 2.332 277 A HA 0.652 4.971 4.320 -0.002 0.000 0.258 277 A C 0.498 178.100 177.584 0.029 0.000 1.087 277 A CA 0.369 52.434 52.037 0.046 0.000 0.802 277 A CB 0.242 19.268 19.000 0.043 0.000 1.042 277 A HN 0.630 nan 8.150 nan 0.000 0.489 278 N N 0.520 119.231 118.700 0.018 0.000 2.454 278 N HA 0.177 4.915 4.740 -0.002 0.000 0.254 278 N C -1.909 173.593 175.510 -0.014 0.000 1.228 278 N CA -1.150 51.917 53.050 0.028 0.000 0.900 278 N CB 0.713 39.257 38.487 0.095 0.000 1.089 278 N HN 0.217 nan 8.380 nan 0.000 0.449 279 P HA -0.031 nan 4.420 nan 0.000 0.223 279 P C 0.789 178.070 177.300 -0.032 0.000 1.151 279 P CA 0.981 64.081 63.100 -0.001 0.000 0.787 279 P CB 0.289 31.999 31.700 0.017 0.000 0.788 280 L N -1.988 119.218 121.223 -0.028 0.000 2.375 280 L HA 0.082 4.420 4.340 -0.002 0.000 0.215 280 L C 2.280 178.944 176.870 -0.344 0.000 1.108 280 L CA 0.728 55.537 54.840 -0.051 0.000 0.830 280 L CB -0.819 41.312 42.059 0.121 0.000 0.959 280 L HN -0.058 nan 8.230 nan 0.000 0.457 281 A N 0.182 122.676 122.820 -0.544 0.000 1.872 281 A HA -0.095 4.224 4.320 -0.002 0.000 0.214 281 A C 2.292 179.578 177.584 -0.498 0.000 1.187 281 A CA 1.354 52.847 52.037 -0.906 0.000 0.614 281 A CB -0.649 17.927 19.000 -0.707 0.000 0.826 281 A HN 0.127 nan 8.150 nan 0.000 0.442 282 V N 1.153 120.898 119.914 -0.283 0.000 2.358 282 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 282 V C 2.447 178.493 176.094 -0.081 0.000 1.047 282 V CA 2.227 64.452 62.300 -0.125 0.000 1.035 282 V CB -0.803 31.045 31.823 0.041 0.000 0.658 282 V HN 0.751 nan 8.190 nan 0.000 0.452 283 D N 0.211 120.552 120.400 -0.097 0.000 2.116 283 D HA -0.232 4.407 4.640 -0.002 0.000 0.193 283 D C 2.167 178.398 176.300 -0.114 0.000 0.998 283 D CA 1.899 55.858 54.000 -0.068 0.000 0.836 283 D CB 0.052 40.840 40.800 -0.022 0.000 0.951 283 D HN 0.355 nan 8.370 nan 0.000 0.449 284 L N 0.893 121.989 121.223 -0.211 0.000 2.027 284 L HA -0.097 4.242 4.340 -0.002 0.000 0.206 284 L C 2.623 179.354 176.870 -0.232 0.000 1.074 284 L CA 1.223 55.878 54.840 -0.309 0.000 0.745 284 L CB -0.730 41.080 42.059 -0.416 0.000 0.898 284 L HN 0.100 nan 8.230 nan 0.000 0.433 285 L N -0.474 120.621 121.223 -0.213 0.000 2.051 285 L HA -0.289 4.050 4.340 -0.002 0.000 0.214 285 L C 2.574 179.424 176.870 -0.033 0.000 1.076 285 L CA 1.811 56.581 54.840 -0.117 0.000 0.758 285 L CB -0.785 41.200 42.059 -0.125 0.000 0.890 285 L HN 0.407 nan 8.230 nan 0.000 0.433 286 E N 0.214 120.333 120.200 -0.134 0.000 2.118 286 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 286 E C 2.030 178.515 176.600 -0.191 0.000 0.992 286 E CA 1.201 57.368 56.400 -0.390 0.000 0.804 286 E CB -0.114 29.296 29.700 -0.484 0.000 0.741 286 E HN 0.529 nan 8.360 nan 0.000 0.458 287 K N -0.161 120.168 120.400 -0.118 0.000 2.432 287 K HA 0.061 4.380 4.320 -0.002 0.000 0.196 287 K C 1.940 178.534 176.600 -0.010 0.000 1.038 287 K CA 0.586 56.843 56.287 -0.049 0.000 0.986 287 K CB 0.158 32.638 32.500 -0.034 0.000 0.782 287 K HN 0.150 nan 8.250 nan 0.000 0.485 288 M N 0.048 119.631 119.600 -0.029 0.000 2.552 288 M HA 0.071 4.550 4.480 -0.002 0.000 0.264 288 M C 0.669 177.002 176.300 0.055 0.000 1.159 288 M CA 0.689 55.998 55.300 0.014 0.000 1.176 288 M CB 0.304 32.879 32.600 -0.041 0.000 1.327 288 M HN -0.018 nan 8.290 nan 0.000 0.481 289 L N 1.992 123.217 121.223 0.003 0.000 2.536 289 L HA 0.273 4.611 4.340 -0.002 0.000 0.242 289 L C -0.826 176.238 176.870 0.323 0.000 1.280 289 L CA -0.503 54.307 54.840 -0.050 0.000 1.221 289 L CB -0.122 41.884 42.059 -0.087 0.000 1.449 289 L HN -0.070 nan 8.230 nan 0.000 0.405 290 V N 1.746 121.933 119.914 0.455 0.000 2.409 290 V HA 0.174 4.292 4.120 -0.002 0.000 0.291 290 V C 1.182 177.518 176.094 0.404 0.000 1.020 290 V CA -0.427 62.090 62.300 0.362 0.000 0.848 290 V CB 2.339 34.283 31.823 0.202 0.000 0.990 290 V HN 0.560 nan 8.190 nan 0.000 0.430 291 L N 1.900 123.316 121.223 0.322 0.000 2.129 291 L HA -0.093 4.245 4.340 -0.002 0.000 0.212 291 L C 1.045 178.016 176.870 0.168 0.000 1.087 291 L CA 1.402 56.355 54.840 0.188 0.000 0.757 291 L CB 0.050 42.218 42.059 0.182 0.000 0.896 291 L HN 0.701 nan 8.230 nan 0.000 0.434 292 D N -1.157 119.339 120.400 0.161 0.000 2.295 292 D HA 0.079 4.717 4.640 -0.002 0.000 0.248 292 D C 1.030 177.415 176.300 0.141 0.000 1.154 292 D CA 0.096 54.178 54.000 0.136 0.000 0.857 292 D CB 1.673 42.533 40.800 0.100 0.000 1.117 292 D HN -0.088 nan 8.370 nan 0.000 0.468 293 S N 2.826 118.609 115.700 0.139 0.000 2.351 293 S HA -0.183 4.285 4.470 -0.002 0.000 0.220 293 S C 1.231 175.898 174.600 0.113 0.000 1.035 293 S CA 1.061 59.341 58.200 0.134 0.000 1.031 293 S CB -0.117 63.163 63.200 0.134 0.000 0.928 293 S HN 0.640 nan 8.310 nan 0.000 0.433 294 D N 1.203 121.658 120.400 0.092 0.000 2.239 294 D HA -0.135 4.504 4.640 -0.002 0.000 0.202 294 D C 1.721 178.065 176.300 0.074 0.000 0.993 294 D CA 1.076 55.119 54.000 0.071 0.000 0.874 294 D CB -0.148 40.684 40.800 0.053 0.000 0.922 294 D HN 0.477 nan 8.370 nan 0.000 0.464 295 K N 0.314 120.764 120.400 0.085 0.000 2.166 295 K HA 0.032 4.350 4.320 -0.002 0.000 0.201 295 K C 1.242 177.899 176.600 0.095 0.000 1.052 295 K CA -0.248 56.088 56.287 0.081 0.000 0.969 295 K CB 0.252 32.800 32.500 0.080 0.000 0.761 295 K HN -0.049 nan 8.250 nan 0.000 0.459 296 R N 2.048 122.621 120.500 0.121 0.000 2.619 296 R HA -0.006 4.333 4.340 -0.002 0.000 0.268 296 R C -0.079 176.290 176.300 0.114 0.000 0.990 296 R CA 0.082 56.264 56.100 0.137 0.000 1.092 296 R CB 0.185 30.596 30.300 0.184 0.000 0.935 296 R HN 0.133 nan 8.270 nan 0.000 0.415 297 I N 3.806 124.438 120.570 0.103 0.000 2.575 297 I HA 0.044 4.212 4.170 -0.002 0.000 0.285 297 I C 0.392 176.576 176.117 0.112 0.000 1.085 297 I CA -0.141 61.221 61.300 0.102 0.000 1.403 297 I CB 1.092 39.145 38.000 0.089 0.000 1.409 297 I HN 0.809 nan 8.210 nan 0.000 0.557 298 T N 4.013 118.638 114.554 0.117 0.000 2.813 298 T HA 0.296 4.644 4.350 -0.002 0.000 0.297 298 T C 1.152 175.927 174.700 0.125 0.000 1.036 298 T CA -0.125 62.052 62.100 0.129 0.000 1.044 298 T CB 1.451 70.389 68.868 0.118 0.000 0.993 298 T HN 0.716 nan 8.240 nan 0.000 0.535 299 A N 1.494 124.395 122.820 0.135 0.000 1.877 299 A HA 0.142 4.461 4.320 -0.002 0.000 0.216 299 A C 2.686 180.303 177.584 0.054 0.000 1.186 299 A CA 1.893 53.968 52.037 0.063 0.000 0.620 299 A CB -1.608 17.382 19.000 -0.016 0.000 0.822 299 A HN 1.255 nan 8.150 nan 0.000 0.443 300 A N -0.470 122.394 122.820 0.073 0.000 1.873 300 A HA -0.297 4.021 4.320 -0.002 0.000 0.218 300 A C 2.149 179.795 177.584 0.104 0.000 1.193 300 A CA 1.975 54.060 52.037 0.080 0.000 0.629 300 A CB -0.728 18.323 19.000 0.084 0.000 0.826 300 A HN 0.693 nan 8.150 nan 0.000 0.447 301 Q N -0.880 118.994 119.800 0.122 0.000 2.083 301 Q HA 0.000 4.339 4.340 -0.002 0.000 0.198 301 Q C 2.453 178.610 176.000 0.262 0.000 0.969 301 Q CA 1.094 56.993 55.803 0.160 0.000 0.838 301 Q CB -0.422 28.414 28.738 0.164 0.000 0.900 301 Q HN 0.673 nan 8.270 nan 0.000 0.436 302 A N 1.465 124.414 122.820 0.215 0.000 1.927 302 A HA -0.222 4.096 4.320 -0.002 0.000 0.220 302 A C 2.115 179.931 177.584 0.387 0.000 1.185 302 A CA 1.333 53.507 52.037 0.229 0.000 0.639 302 A CB -0.887 18.194 19.000 0.136 0.000 0.820 302 A HN 0.320 nan 8.150 nan 0.000 0.451 303 L N -1.018 120.332 121.223 0.212 0.000 2.012 303 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 303 L C 2.999 179.942 176.870 0.122 0.000 1.073 303 L CA 1.264 56.202 54.840 0.163 0.000 0.748 303 L CB -0.441 41.670 42.059 0.088 0.000 0.891 303 L HN 0.468 nan 8.230 nan 0.000 0.431 304 A N -1.822 120.957 122.820 -0.068 0.000 2.172 304 A HA -0.117 4.201 4.320 -0.002 0.000 0.216 304 A C 0.641 178.175 177.584 -0.084 0.000 1.154 304 A CA 0.383 52.191 52.037 -0.380 0.000 0.701 304 A CB -0.806 18.088 19.000 -0.177 0.000 0.789 304 A HN 0.366 nan 8.150 nan 0.000 0.465 305 H N -1.686 117.430 119.070 0.076 0.000 2.913 305 H HA 0.289 4.843 4.556 -0.003 0.000 0.365 305 H C 1.623 176.996 175.328 0.075 0.000 1.155 305 H CA 0.626 56.721 56.048 0.077 0.000 1.417 305 H CB 0.711 30.517 29.762 0.074 0.000 1.386 305 H HN 0.213 nan 8.280 nan 0.000 0.614 306 A N 2.926 125.808 122.820 0.104 0.000 1.972 306 A HA -0.237 4.081 4.320 -0.002 0.000 0.219 306 A C 1.965 179.597 177.584 0.079 0.000 1.169 306 A CA 1.394 53.477 52.037 0.078 0.000 0.635 306 A CB -0.933 18.093 19.000 0.044 0.000 0.810 306 A HN 0.834 nan 8.150 nan 0.000 0.446 307 Y N -0.115 120.096 120.300 -0.148 0.000 2.193 307 Y HA -0.225 4.323 4.550 -0.002 0.000 0.285 307 Y C 0.917 176.655 175.900 -0.270 0.000 1.166 307 Y CA 1.469 59.372 58.100 -0.328 0.000 1.181 307 Y CB -0.403 37.661 38.460 -0.660 0.000 0.976 307 Y HN 0.314 nan 8.280 nan 0.000 0.520 308 F N -0.812 119.224 119.950 0.143 0.000 2.660 308 F HA 0.402 4.928 4.527 -0.002 0.000 0.297 308 F C 1.909 177.740 175.800 0.052 0.000 1.132 308 F CA -0.021 58.035 58.000 0.094 0.000 1.372 308 F CB -1.070 38.096 39.000 0.276 0.000 1.003 308 F HN 0.070 nan 8.300 nan 0.000 0.524 309 A N 0.624 123.521 122.820 0.128 0.000 1.917 309 A HA -0.280 4.039 4.320 -0.002 0.000 0.219 309 A C 2.295 179.864 177.584 -0.026 0.000 1.182 309 A CA 2.038 54.122 52.037 0.078 0.000 0.633 309 A CB -0.733 18.281 19.000 0.024 0.000 0.819 309 A HN 0.554 nan 8.150 nan 0.000 0.448 310 Q N -2.592 117.096 119.800 -0.186 0.000 2.488 310 Q HA -0.102 4.237 4.340 -0.002 0.000 0.211 310 Q C 0.910 176.577 176.000 -0.555 0.000 0.967 310 Q CA 1.449 57.012 55.803 -0.400 0.000 0.926 310 Q CB -0.188 28.200 28.738 -0.584 0.000 0.992 310 Q HN 0.735 nan 8.270 nan 0.000 0.506 311 Y N -1.620 118.596 120.300 -0.141 0.000 2.572 311 Y HA 0.187 4.736 4.550 -0.002 0.000 0.274 311 Y C 0.285 175.972 175.900 -0.354 0.000 1.135 311 Y CA -0.617 57.269 58.100 -0.357 0.000 1.230 311 Y CB -0.159 37.860 38.460 -0.735 0.000 1.293 311 Y HN 0.214 nan 8.280 nan 0.000 0.501 312 H N 2.171 121.200 119.070 -0.068 0.000 3.157 312 H HA 0.206 4.760 4.556 -0.002 0.000 0.299 312 H C -0.862 174.540 175.328 0.123 0.000 0.961 312 H CA 0.448 56.582 56.048 0.143 0.000 1.428 312 H CB 0.222 30.128 29.762 0.240 0.000 1.459 312 H HN 0.108 nan 8.280 nan 0.000 0.566 313 D N 7.498 127.708 120.400 -0.316 0.000 2.381 313 D HA 0.141 4.780 4.640 -0.002 0.000 0.245 313 D C -1.987 174.154 176.300 -0.265 0.000 1.297 313 D CA -1.980 51.855 54.000 -0.275 0.000 0.931 313 D CB 1.134 41.901 40.800 -0.055 0.000 1.334 313 D HN 0.360 nan 8.370 nan 0.000 0.535 314 P HA -0.204 nan 4.420 nan 0.000 0.218 314 P C 0.683 177.980 177.300 -0.006 0.000 1.152 314 P CA 1.197 64.230 63.100 -0.111 0.000 0.857 314 P CB 0.524 32.204 31.700 -0.034 0.000 0.787 315 D N 0.077 120.465 120.400 -0.020 0.000 2.178 315 D HA -0.113 4.525 4.640 -0.002 0.000 0.202 315 D C 1.032 177.348 176.300 0.026 0.000 0.974 315 D CA 1.246 55.252 54.000 0.010 0.000 0.841 315 D CB -0.461 40.341 40.800 0.002 0.000 0.953 315 D HN 0.414 nan 8.370 nan 0.000 0.478 316 D N 0.585 121.000 120.400 0.025 0.000 3.058 316 D HA 0.023 4.661 4.640 -0.002 0.000 0.272 316 D C -0.473 175.871 176.300 0.073 0.000 1.350 316 D CA -0.178 53.846 54.000 0.040 0.000 0.863 316 D CB -0.444 40.373 40.800 0.029 0.000 1.064 316 D HN 0.032 nan 8.370 nan 0.000 0.488 317 E N 1.270 121.528 120.200 0.096 0.000 3.303 317 E HA 0.258 4.606 4.350 -0.002 0.000 0.215 317 E C -2.495 174.203 176.600 0.163 0.000 1.181 317 E CA -1.820 54.661 56.400 0.135 0.000 0.998 317 E CB 1.199 30.979 29.700 0.132 0.000 1.312 317 E HN 0.185 nan 8.360 nan 0.000 0.412 318 P HA -0.139 nan 4.420 nan 0.000 0.266 318 P C -0.618 176.861 177.300 0.299 0.000 1.180 318 P CA 0.220 63.492 63.100 0.288 0.000 0.765 318 P CB 0.594 32.535 31.700 0.401 0.000 0.806 319 V N 1.312 121.311 119.914 0.141 0.000 2.769 319 V HA 0.670 4.788 4.120 -0.002 0.000 0.312 319 V C 0.316 176.248 176.094 -0.270 0.000 1.058 319 V CA -0.998 61.275 62.300 -0.045 0.000 0.952 319 V CB 1.647 33.460 31.823 -0.016 0.000 1.019 319 V HN 0.652 nan 8.190 nan 0.000 0.445 320 A N 1.707 124.183 122.820 -0.573 0.000 2.310 320 A HA 0.513 4.832 4.320 -0.002 0.000 0.299 320 A C -0.063 177.411 177.584 -0.183 0.000 1.147 320 A CA -0.563 51.064 52.037 -0.684 0.000 0.818 320 A CB 0.108 18.556 19.000 -0.919 0.000 1.096 320 A HN 0.855 nan 8.150 nan 0.000 0.495 321 D N 1.838 122.204 120.400 -0.057 0.000 2.378 321 D HA 0.210 4.849 4.640 -0.002 0.000 0.238 321 D C -2.241 174.164 176.300 0.175 0.000 1.180 321 D CA -0.364 53.667 54.000 0.052 0.000 0.895 321 D CB -0.002 40.824 40.800 0.044 0.000 1.192 321 D HN 0.240 nan 8.370 nan 0.000 0.438 322 P HA -0.096 nan 4.420 nan 0.000 0.260 322 P C -0.766 176.710 177.300 0.293 0.000 1.172 322 P CA 0.551 63.752 63.100 0.169 0.000 0.760 322 P CB -0.010 31.758 31.700 0.113 0.000 0.773 323 Y N 3.380 123.674 120.300 -0.011 0.000 2.334 323 Y HA 0.296 4.844 4.550 -0.003 0.000 0.336 323 Y C -0.204 175.655 175.900 -0.068 0.000 0.960 323 Y CA -1.461 56.514 58.100 -0.208 0.000 1.164 323 Y CB 0.660 38.810 38.460 -0.517 0.000 1.155 323 Y HN 0.233 nan 8.280 nan 0.000 0.478 324 D N 5.026 125.216 120.400 -0.350 0.000 2.374 324 D HA 0.112 4.751 4.640 -0.002 0.000 0.240 324 D C -0.195 175.846 176.300 -0.432 0.000 1.229 324 D CA 0.304 54.138 54.000 -0.278 0.000 0.895 324 D CB 0.751 41.523 40.800 -0.047 0.000 1.046 324 D HN 0.768 nan 8.370 nan 0.000 0.498 325 Q N 1.552 121.080 119.800 -0.453 0.000 2.201 325 Q HA 0.051 4.389 4.340 -0.002 0.000 0.217 325 Q C 1.586 177.239 176.000 -0.579 0.000 0.860 325 Q CA -0.189 55.231 55.803 -0.638 0.000 0.984 325 Q CB 0.434 28.894 28.738 -0.463 0.000 1.095 325 Q HN 0.466 nan 8.270 nan 0.000 0.477 326 S N 0.722 116.269 115.700 -0.255 0.000 2.400 326 S HA -0.228 4.240 4.470 -0.002 0.000 0.232 326 S C 1.718 176.272 174.600 -0.077 0.000 1.025 326 S CA 1.197 59.325 58.200 -0.120 0.000 0.993 326 S CB -0.796 62.399 63.200 -0.008 0.000 0.808 326 S HN 0.648 nan 8.310 nan 0.000 0.478 327 F N 1.975 121.992 119.950 0.112 0.000 2.408 327 F HA 0.167 4.693 4.527 -0.002 0.000 0.300 327 F C 2.004 177.979 175.800 0.292 0.000 1.090 327 F CA 0.770 58.905 58.000 0.224 0.000 1.427 327 F CB -0.650 38.587 39.000 0.395 0.000 1.070 327 F HN 0.019 nan 8.300 nan 0.000 0.549 328 E N 0.683 120.580 120.200 -0.504 0.000 2.265 328 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 328 E C 2.281 178.880 176.600 -0.001 0.000 0.996 328 E CA 1.124 57.376 56.400 -0.247 0.000 0.832 328 E CB -0.243 29.219 29.700 -0.396 0.000 0.756 328 E HN 0.547 nan 8.360 nan 0.000 0.491 329 S N -0.137 115.566 115.700 0.005 0.000 2.404 329 S HA 0.015 4.484 4.470 -0.002 0.000 0.223 329 S C 0.863 175.518 174.600 0.090 0.000 1.040 329 S CA -0.068 58.154 58.200 0.037 0.000 0.957 329 S CB 0.155 63.357 63.200 0.002 0.000 0.826 329 S HN 0.077 nan 8.310 nan 0.000 0.491 330 R N 2.345 122.910 120.500 0.108 0.000 2.504 330 R HA 0.048 4.387 4.340 -0.002 0.000 0.291 330 R C -0.831 175.543 176.300 0.123 0.000 0.974 330 R CA 0.400 56.537 56.100 0.062 0.000 1.077 330 R CB -0.065 30.223 30.300 -0.021 0.000 0.926 330 R HN 0.393 nan 8.270 nan 0.000 0.407 331 D N 3.935 124.369 120.400 0.056 0.000 2.280 331 D HA 0.353 4.991 4.640 -0.002 0.000 0.236 331 D C -0.421 175.862 176.300 -0.029 0.000 1.082 331 D CA -0.352 53.711 54.000 0.105 0.000 0.834 331 D CB 0.720 41.570 40.800 0.083 0.000 1.100 331 D HN 0.299 nan 8.370 nan 0.000 0.486 332 L N 1.929 123.125 121.223 -0.044 0.000 2.192 332 L HA 0.612 4.951 4.340 -0.002 0.000 0.250 332 L C -0.340 176.495 176.870 -0.059 0.000 1.114 332 L CA -1.260 53.419 54.840 -0.268 0.000 1.065 332 L CB 0.583 42.105 42.059 -0.895 0.000 1.609 332 L HN 0.268 nan 8.230 nan 0.000 0.495 333 L N -0.195 120.962 121.223 -0.109 0.000 2.286 333 L HA 0.425 4.764 4.340 -0.002 0.000 0.265 333 L C 0.973 177.919 176.870 0.126 0.000 1.012 333 L CA -0.637 54.227 54.840 0.039 0.000 0.818 333 L CB 2.129 44.183 42.059 -0.007 0.000 1.337 333 L HN 0.494 nan 8.230 nan 0.000 0.438 334 I N 0.229 120.895 120.570 0.161 0.000 2.118 334 I HA -0.325 3.844 4.170 -0.002 0.000 0.241 334 I C 1.516 177.685 176.117 0.086 0.000 1.070 334 I CA 1.639 63.056 61.300 0.195 0.000 1.327 334 I CB -0.153 37.934 38.000 0.146 0.000 1.034 334 I HN 0.765 nan 8.210 nan 0.000 0.405 335 D N 0.571 120.974 120.400 0.005 0.000 2.123 335 D HA -0.184 4.454 4.640 -0.002 0.000 0.196 335 D C 2.158 178.406 176.300 -0.086 0.000 0.992 335 D CA 1.209 55.173 54.000 -0.060 0.000 0.833 335 D CB -0.108 40.661 40.800 -0.053 0.000 0.954 335 D HN 0.357 nan 8.370 nan 0.000 0.455 336 E N -0.840 119.290 120.200 -0.118 0.000 2.051 336 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 336 E C 2.064 178.527 176.600 -0.229 0.000 0.991 336 E CA 0.878 57.144 56.400 -0.223 0.000 0.799 336 E CB -0.164 29.320 29.700 -0.360 0.000 0.748 336 E HN 0.462 nan 8.360 nan 0.000 0.449 337 W N 1.311 122.555 121.300 -0.094 0.000 2.381 337 W HA -0.132 4.526 4.660 -0.003 0.000 0.301 337 W C 2.491 178.952 176.519 -0.096 0.000 1.205 337 W CA 0.697 57.982 57.345 -0.100 0.000 1.285 337 W CB 0.019 29.497 29.460 0.030 0.000 1.133 337 W HN -0.000 nan 8.180 nan 0.000 0.521 338 K N 0.187 120.554 120.400 -0.055 0.000 2.032 338 K HA -0.245 4.074 4.320 -0.002 0.000 0.209 338 K C 2.255 178.824 176.600 -0.052 0.000 1.048 338 K CA 1.852 57.807 56.287 -0.554 0.000 0.927 338 K CB -0.585 31.402 32.500 -0.856 0.000 0.712 338 K HN -0.002 nan 8.250 nan 0.000 0.441 339 S N 0.319 116.011 115.700 -0.013 0.000 2.423 339 S HA -0.048 4.420 4.470 -0.002 0.000 0.231 339 S C 1.889 176.568 174.600 0.132 0.000 1.014 339 S CA 0.701 58.950 58.200 0.080 0.000 0.965 339 S CB -0.119 63.090 63.200 0.016 0.000 0.785 339 S HN 0.330 nan 8.310 nan 0.000 0.495 340 L N 0.575 121.856 121.223 0.097 0.000 2.072 340 L HA -0.046 4.293 4.340 -0.002 0.000 0.205 340 L C 2.791 179.897 176.870 0.393 0.000 1.079 340 L CA 1.515 56.432 54.840 0.129 0.000 0.752 340 L CB -0.809 41.152 42.059 -0.163 0.000 0.906 340 L HN 0.278 nan 8.230 nan 0.000 0.436 341 T N -1.496 113.362 114.554 0.506 0.000 2.746 341 T HA -0.252 4.097 4.350 -0.002 0.000 0.267 341 T C 1.693 176.647 174.700 0.424 0.000 1.039 341 T CA 1.439 63.901 62.100 0.604 0.000 1.142 341 T CB -0.371 68.980 68.868 0.804 0.000 0.866 341 T HN 0.282 nan 8.240 nan 0.000 0.444 342 Y N 2.050 122.483 120.300 0.221 0.000 2.224 342 Y HA -0.123 4.426 4.550 -0.001 0.000 0.289 342 Y C 1.904 177.743 175.900 -0.102 0.000 1.146 342 Y CA 1.167 59.147 58.100 -0.200 0.000 1.182 342 Y CB -0.477 37.730 38.460 -0.422 0.000 0.983 342 Y HN 0.143 nan 8.280 nan 0.000 0.524 343 D N -0.134 120.249 120.400 -0.028 0.000 2.097 343 D HA -0.158 4.480 4.640 -0.002 0.000 0.195 343 D C 2.082 178.347 176.300 -0.058 0.000 0.989 343 D CA 1.538 55.490 54.000 -0.080 0.000 0.827 343 D CB -0.130 40.698 40.800 0.046 0.000 0.966 343 D HN 0.311 nan 8.370 nan 0.000 0.456 344 E N 0.154 120.389 120.200 0.058 0.000 2.118 344 E HA -0.116 4.232 4.350 -0.002 0.000 0.195 344 E C 2.296 178.915 176.600 0.032 0.000 0.992 344 E CA 0.415 56.855 56.400 0.067 0.000 0.804 344 E CB -0.203 29.547 29.700 0.083 0.000 0.741 344 E HN 0.193 nan 8.360 nan 0.000 0.458 345 V N 1.220 121.120 119.914 -0.024 0.000 2.453 345 V HA -0.194 3.924 4.120 -0.002 0.000 0.247 345 V C 2.353 178.411 176.094 -0.059 0.000 1.048 345 V CA 1.175 63.452 62.300 -0.039 0.000 1.049 345 V CB -0.312 31.474 31.823 -0.061 0.000 0.672 345 V HN 0.189 nan 8.190 nan 0.000 0.457 346 I N 0.974 121.404 120.570 -0.234 0.000 2.193 346 I HA -0.166 4.003 4.170 -0.002 0.000 0.240 346 I C 2.650 178.743 176.117 -0.040 0.000 1.084 346 I CA 1.637 62.821 61.300 -0.194 0.000 1.365 346 I CB -0.571 37.212 38.000 -0.362 0.000 1.064 346 I HN 0.457 nan 8.210 nan 0.000 0.410 347 S N 1.199 116.878 115.700 -0.034 0.000 2.493 347 S HA -0.205 4.263 4.470 -0.002 0.000 0.243 347 S C 0.870 175.505 174.600 0.059 0.000 0.991 347 S CA 0.159 58.365 58.200 0.009 0.000 0.957 347 S CB -1.109 62.102 63.200 0.017 0.000 0.756 347 S HN 0.319 nan 8.310 nan 0.000 0.521 348 F N 2.523 122.457 119.950 -0.026 0.000 2.595 348 F HA 0.407 4.935 4.527 0.002 0.000 0.359 348 F C -0.313 175.488 175.800 0.002 0.000 1.147 348 F CA -0.449 57.549 58.000 -0.003 0.000 1.341 348 F CB 0.587 39.591 39.000 0.006 0.000 1.104 348 F HN -0.072 nan 8.300 nan 0.000 0.603 349 V N 7.822 127.072 119.914 -1.108 0.000 2.462 349 V HA 0.278 4.397 4.120 -0.002 0.000 0.288 349 V C -2.001 173.336 176.094 -1.261 0.000 1.020 349 V CA -1.457 60.297 62.300 -0.910 0.000 0.857 349 V CB 1.388 32.978 31.823 -0.389 0.000 1.013 349 V HN 0.747 nan 8.190 nan 0.000 0.431 350 P HA 0.199 nan 4.420 nan 0.000 0.271 350 P C -2.765 174.399 177.300 -0.227 0.000 1.238 350 P CA -1.381 61.444 63.100 -0.459 0.000 0.794 350 P CB -0.152 31.531 31.700 -0.028 0.000 0.959 351 P HA 0.188 nan 4.420 nan 0.000 0.264 351 P C -2.104 175.168 177.300 -0.046 0.000 1.229 351 P CA -0.386 62.690 63.100 -0.039 0.000 0.780 351 P CB -0.915 30.793 31.700 0.014 0.000 0.808 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 352 P CB 0.000 31.668 31.700 -0.054 0.000 0.726