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 1a6q_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAFLDKPKME KHNAQGQGNG LRYGLSSMQG WRVEMEDAHT AVIGLPSGLE DATA SEQUENCE SWSFFAVYDG HAGSQVAKYC CEHLLDHITN NQDFKGSAGA PSVENVKNGI DATA SEQUENCE RTGFLEIDEH MRVMSEKKHG ADRSGSTAVG VLISPQHTYF INCGDSRGLL DATA SEQUENCE CRNRKVHFFT QDHKPSNPLE KERIQNAGGS VMIQRVNGSL AVSRALGDFD DATA SEQUENCE YKCVHGKGPT EQLVSPEPEV HDIERSEEDD QFIILACDGI WDVMGNEELC DATA SEQUENCE DFVRSRLEVT DDLEKVCNEV VDTCLYKGSR DNMSVILICF PNAPKVSPEA DATA SEQUENCE VKKEAELDKY LECRVEEIIK XXXXGVPDLV HVMRTLASEN IPSLPPGGEL DATA SEQUENCE ASKRNVIEAV YNRLNPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 2 G C 0.000 174.839 174.900 -0.101 0.000 0.946 2 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 3 A N -1.200 121.499 122.820 -0.202 0.000 2.550 3 A HA 0.665 4.988 4.320 0.006 0.000 0.238 3 A C 0.176 177.734 177.584 -0.043 0.000 1.783 3 A CA 1.056 53.009 52.037 -0.140 0.000 0.940 3 A CB -0.703 18.192 19.000 -0.176 0.000 1.597 3 A HN 1.872 nan 8.150 nan 0.000 0.713 4 F N -3.927 116.096 119.950 0.122 0.000 2.153 4 F HA -0.057 4.474 4.527 0.006 0.000 0.517 4 F C -0.295 175.632 175.800 0.213 0.000 1.285 4 F CA -1.024 57.090 58.000 0.190 0.000 1.659 4 F CB -1.729 37.338 39.000 0.111 0.000 2.655 4 F HN 0.320 nan 8.300 nan 0.000 0.724 5 L N 4.080 125.598 121.223 0.492 0.000 2.479 5 L HA 0.292 4.635 4.340 0.006 0.000 0.249 5 L C 1.523 178.611 176.870 0.363 0.000 1.178 5 L CA 0.128 55.149 54.840 0.301 0.000 0.811 5 L CB 0.535 42.691 42.059 0.162 0.000 1.187 5 L HN 0.542 nan 8.230 nan 0.000 0.480 6 D N -0.740 119.793 120.400 0.222 0.000 2.234 6 D HA 0.019 4.662 4.640 0.006 0.000 0.205 6 D C -0.109 176.323 176.300 0.219 0.000 0.962 6 D CA 1.190 55.325 54.000 0.225 0.000 0.855 6 D CB 0.207 41.083 40.800 0.127 0.000 0.951 6 D HN 0.295 nan 8.370 nan 0.000 0.500 7 K N 0.174 120.570 120.400 -0.008 0.000 2.502 7 K HA 0.326 4.650 4.320 0.006 0.000 0.257 7 K C -2.820 173.446 176.600 -0.556 0.000 0.938 7 K CA -1.998 54.086 56.287 -0.340 0.000 0.819 7 K CB 2.910 35.308 32.500 -0.169 0.000 1.333 7 K HN -0.153 nan 8.250 nan 0.000 0.434 8 P HA 0.123 nan 4.420 nan 0.000 0.278 8 P C -1.140 175.944 177.300 -0.360 0.000 1.238 8 P CA -0.359 62.267 63.100 -0.790 0.000 0.794 8 P CB 0.721 31.713 31.700 -1.180 0.000 0.955 9 K N 3.218 123.500 120.400 -0.196 0.000 2.183 9 K HA 0.220 4.544 4.320 0.006 0.000 0.272 9 K C 1.289 177.839 176.600 -0.084 0.000 1.113 9 K CA -0.170 56.061 56.287 -0.093 0.000 0.949 9 K CB 0.089 32.580 32.500 -0.016 0.000 1.365 9 K HN 0.420 nan 8.250 nan 0.000 0.420 10 M N 1.038 120.575 119.600 -0.104 0.000 2.682 10 M HA -0.024 4.459 4.480 0.006 0.000 0.235 10 M C 0.477 176.744 176.300 -0.054 0.000 1.114 10 M CA 0.631 55.879 55.300 -0.087 0.000 1.053 10 M CB -0.557 31.990 32.600 -0.088 0.000 1.599 10 M HN 0.494 nan 8.290 nan 0.000 0.520 11 E N 2.619 122.797 120.200 -0.036 0.000 2.417 11 E HA 0.005 4.358 4.350 0.006 0.000 0.261 11 E C -0.465 176.093 176.600 -0.069 0.000 1.000 11 E CA 0.233 56.590 56.400 -0.072 0.000 0.919 11 E CB 0.714 30.373 29.700 -0.069 0.000 0.955 11 E HN -0.001 nan 8.360 nan 0.000 0.455 12 K N 3.561 123.883 120.400 -0.130 0.000 2.183 12 K HA 0.271 4.595 4.320 0.006 0.000 0.274 12 K C -1.044 175.440 176.600 -0.193 0.000 1.009 12 K CA -0.623 55.620 56.287 -0.073 0.000 0.888 12 K CB 1.084 33.549 32.500 -0.058 0.000 1.078 12 K HN 0.498 nan 8.250 nan 0.000 0.459 13 H N 1.058 120.136 119.070 0.012 0.000 2.595 13 H HA 0.352 4.911 4.556 0.006 0.000 0.313 13 H C -0.130 175.213 175.328 0.025 0.000 1.023 13 H CA -0.421 55.648 56.048 0.035 0.000 1.218 13 H CB 0.801 30.604 29.762 0.069 0.000 1.403 13 H HN 0.373 nan 8.280 nan 0.000 0.477 14 N N 1.342 120.090 118.700 0.079 0.000 2.471 14 N HA 0.823 5.567 4.740 0.006 0.000 0.288 14 N C -0.809 174.739 175.510 0.063 0.000 1.220 14 N CA -0.667 52.408 53.050 0.041 0.000 0.893 14 N CB 2.418 40.903 38.487 -0.004 0.000 1.256 14 N HN 0.639 nan 8.380 nan 0.000 0.534 15 A N 0.065 122.914 122.820 0.048 0.000 2.608 15 A HA 0.572 4.896 4.320 0.006 0.000 0.292 15 A C -1.718 175.862 177.584 -0.007 0.000 1.066 15 A CA -0.648 51.434 52.037 0.076 0.000 0.676 15 A CB 1.736 20.856 19.000 0.199 0.000 1.277 15 A HN 0.682 nan 8.150 nan 0.000 0.413 16 Q N 0.214 119.911 119.800 -0.172 0.000 2.575 16 Q HA 0.752 5.096 4.340 0.006 0.000 0.290 16 Q C -0.404 175.137 176.000 -0.766 0.000 0.963 16 Q CA -0.592 54.861 55.803 -0.583 0.000 0.783 16 Q CB 1.635 30.177 28.738 -0.328 0.000 1.467 16 Q HN 2.228 nan 8.270 nan 0.000 0.402 17 G N 0.292 108.430 108.800 -1.104 0.000 2.506 17 G HA2 0.533 4.497 3.960 0.006 0.000 0.292 17 G HA3 0.533 4.497 3.960 0.006 0.000 0.292 17 G C -2.051 172.684 174.900 -0.276 0.000 1.425 17 G CA -0.539 44.244 45.100 -0.528 0.000 0.788 17 G HN 0.480 nan 8.290 nan 0.000 0.490 18 Q N -1.575 118.213 119.800 -0.021 0.000 2.377 18 Q HA 0.774 5.118 4.340 0.006 0.000 0.279 18 Q C -0.232 175.829 176.000 0.101 0.000 1.049 18 Q CA 0.260 56.088 55.803 0.040 0.000 0.825 18 Q CB 2.627 31.360 28.738 -0.007 0.000 1.401 18 Q HN 1.952 nan 8.270 nan 0.000 0.404 19 G N 1.326 110.195 108.800 0.114 0.000 2.352 19 G HA2 0.299 4.263 3.960 0.006 0.000 0.303 19 G HA3 0.299 4.263 3.960 0.006 0.000 0.303 19 G C -1.139 173.836 174.900 0.126 0.000 1.593 19 G CA -0.780 44.389 45.100 0.115 0.000 0.963 19 G HN 0.569 nan 8.290 nan 0.000 0.685 20 N N -0.889 117.875 118.700 0.108 0.000 2.725 20 N HA -0.163 4.581 4.740 0.006 0.000 0.249 20 N C 1.711 177.284 175.510 0.105 0.000 1.103 20 N CA 3.023 56.138 53.050 0.109 0.000 0.707 20 N CB -1.105 37.461 38.487 0.133 0.000 1.043 20 N HN 2.547 nan 8.380 nan 0.000 0.553 21 G N -1.973 106.881 108.800 0.090 0.000 2.179 21 G HA2 -0.322 3.641 3.960 0.006 0.000 0.260 21 G HA3 -0.322 3.641 3.960 0.006 0.000 0.260 21 G C 0.062 175.013 174.900 0.084 0.000 0.977 21 G CA 0.687 45.842 45.100 0.090 0.000 0.641 21 G HN 0.439 nan 8.290 nan 0.000 0.533 22 L N -0.542 120.723 121.223 0.071 0.000 2.358 22 L HA 0.850 5.193 4.340 0.006 0.000 0.268 22 L C 0.808 177.701 176.870 0.040 0.000 1.032 22 L CA -1.074 53.771 54.840 0.008 0.000 0.805 22 L CB 1.497 43.572 42.059 0.028 0.000 1.253 22 L HN 0.089 nan 8.230 nan 0.000 0.452 23 R N 0.765 121.260 120.500 -0.008 0.000 2.651 23 R HA 0.579 4.923 4.340 0.006 0.000 0.278 23 R C -1.825 174.477 176.300 0.003 0.000 1.010 23 R CA -0.803 55.290 56.100 -0.013 0.000 0.896 23 R CB 2.656 32.924 30.300 -0.052 0.000 1.211 23 R HN 0.593 nan 8.270 nan 0.000 0.456 24 Y N -1.744 118.502 120.300 -0.089 0.000 2.638 24 Y HA 0.834 5.387 4.550 0.005 0.000 0.335 24 Y C -0.998 174.854 175.900 -0.080 0.000 1.155 24 Y CA -1.117 56.899 58.100 -0.140 0.000 1.046 24 Y CB 1.703 40.046 38.460 -0.195 0.000 1.303 24 Y HN 0.685 nan 8.280 nan 0.000 0.460 25 G N 1.157 109.995 108.800 0.062 0.000 2.690 25 G HA2 0.698 4.662 3.960 0.006 0.000 0.293 25 G HA3 0.698 4.662 3.960 0.006 0.000 0.293 25 G C -2.279 172.673 174.900 0.086 0.000 1.399 25 G CA -0.801 44.293 45.100 -0.009 0.000 0.890 25 G HN 1.274 nan 8.290 nan 0.000 0.485 26 L N -1.455 119.792 121.223 0.040 0.000 2.540 26 L HA 0.972 5.316 4.340 0.006 0.000 0.256 26 L C -0.506 176.330 176.870 -0.057 0.000 1.001 26 L CA -1.102 53.720 54.840 -0.031 0.000 0.843 26 L CB 1.910 43.914 42.059 -0.092 0.000 1.436 26 L HN 0.657 nan 8.230 nan 0.000 0.410 27 S N 0.209 115.864 115.700 -0.075 0.000 2.575 27 S HA 0.885 5.358 4.470 0.006 0.000 0.278 27 S C -1.131 173.459 174.600 -0.018 0.000 1.139 27 S CA 0.087 58.267 58.200 -0.034 0.000 0.954 27 S CB 1.299 64.477 63.200 -0.036 0.000 1.054 27 S HN 1.292 nan 8.310 nan 0.000 0.483 28 S N 4.468 120.201 115.700 0.056 0.000 2.521 28 S HA 0.809 5.283 4.470 0.006 0.000 0.295 28 S C -0.669 174.017 174.600 0.143 0.000 1.098 28 S CA -0.789 57.464 58.200 0.089 0.000 0.999 28 S CB 1.496 64.774 63.200 0.131 0.000 1.034 28 S HN 0.842 nan 8.310 nan 0.000 0.483 29 M N 2.804 122.459 119.600 0.091 0.000 2.324 29 M HA 0.341 4.825 4.480 0.006 0.000 0.288 29 M C 0.466 176.805 176.300 0.065 0.000 1.097 29 M CA -0.472 54.885 55.300 0.094 0.000 0.928 29 M CB 2.204 34.819 32.600 0.025 0.000 1.648 29 M HN 0.961 nan 8.290 nan 0.000 0.460 30 Q N 3.189 123.031 119.800 0.071 0.000 2.167 30 Q HA 0.126 4.469 4.340 0.006 0.000 0.202 30 Q C 0.882 176.919 176.000 0.062 0.000 0.970 30 Q CA 1.863 57.701 55.803 0.059 0.000 0.855 30 Q CB 0.085 28.856 28.738 0.056 0.000 0.911 30 Q HN 1.086 nan 8.270 nan 0.000 0.438 31 G N -0.286 108.521 108.800 0.012 0.000 2.547 31 G HA2 -0.354 3.610 3.960 0.006 0.000 0.271 31 G HA3 -0.354 3.610 3.960 0.006 0.000 0.271 31 G C -0.063 174.824 174.900 -0.020 0.000 1.209 31 G CA 0.216 45.305 45.100 -0.019 0.000 0.959 31 G HN 0.559 nan 8.290 nan 0.000 0.563 32 W N 1.642 122.995 121.300 0.088 0.000 2.595 32 W HA 0.263 4.927 4.660 0.006 0.000 0.257 32 W C 1.873 178.557 176.519 0.275 0.000 1.267 32 W CA 0.453 57.882 57.345 0.141 0.000 1.300 32 W CB 0.074 29.573 29.460 0.066 0.000 1.120 32 W HN 0.218 nan 8.180 nan 0.000 0.618 33 R N 0.628 121.386 120.500 0.429 0.000 2.594 33 R HA 0.039 4.382 4.340 0.006 0.000 0.272 33 R C 1.084 177.498 176.300 0.189 0.000 1.074 33 R CA -0.118 56.156 56.100 0.290 0.000 1.105 33 R CB 0.498 30.908 30.300 0.184 0.000 1.008 33 R HN -0.031 nan 8.270 nan 0.000 0.472 34 V N 1.517 121.514 119.914 0.138 0.000 2.515 34 V HA -0.145 3.979 4.120 0.006 0.000 0.250 34 V C 0.856 176.991 176.094 0.068 0.000 1.058 34 V CA 1.801 64.160 62.300 0.099 0.000 1.064 34 V CB -0.197 31.669 31.823 0.072 0.000 0.675 34 V HN 0.570 nan 8.190 nan 0.000 0.461 35 E N -0.884 119.351 120.200 0.058 0.000 2.320 35 E HA 0.509 4.862 4.350 0.006 0.000 0.264 35 E C -0.836 175.791 176.600 0.045 0.000 0.923 35 E CA -0.986 55.440 56.400 0.043 0.000 0.796 35 E CB 1.943 31.662 29.700 0.032 0.000 1.262 35 E HN 0.085 nan 8.360 nan 0.000 0.428 36 M N 1.376 120.993 119.600 0.028 0.000 2.114 36 M HA 0.213 4.696 4.480 0.006 0.000 0.332 36 M C -0.297 176.015 176.300 0.019 0.000 1.014 36 M CA 0.275 55.588 55.300 0.022 0.000 0.956 36 M CB 0.704 33.297 32.600 -0.012 0.000 1.551 36 M HN 0.426 nan 8.290 nan 0.000 0.427 37 E N 1.582 121.805 120.200 0.038 0.000 2.583 37 E HA 0.148 4.501 4.350 0.006 0.000 0.213 37 E C -0.706 175.928 176.600 0.056 0.000 0.989 37 E CA -0.148 56.275 56.400 0.038 0.000 0.991 37 E CB 0.659 30.386 29.700 0.045 0.000 1.040 37 E HN 0.667 nan 8.360 nan 0.000 0.481 38 D N 0.761 121.203 120.400 0.071 0.000 2.312 38 D HA 0.534 5.177 4.640 0.006 0.000 0.248 38 D C -0.240 176.127 176.300 0.112 0.000 1.086 38 D CA -0.045 54.022 54.000 0.111 0.000 0.948 38 D CB 1.630 42.500 40.800 0.116 0.000 1.162 38 D HN 0.095 nan 8.370 nan 0.000 0.446 39 A N 0.709 123.643 122.820 0.189 0.000 2.568 39 A HA 0.762 5.085 4.320 0.006 0.000 0.291 39 A C -1.335 176.459 177.584 0.350 0.000 1.159 39 A CA -0.702 51.427 52.037 0.152 0.000 0.679 39 A CB 1.812 20.841 19.000 0.049 0.000 1.285 39 A HN 0.814 nan 8.150 nan 0.000 0.428 40 H N -1.669 117.579 119.070 0.297 0.000 2.967 40 H HA 0.752 5.312 4.556 0.006 0.000 0.318 40 H C -1.781 173.697 175.328 0.251 0.000 1.375 40 H CA -0.398 55.807 56.048 0.261 0.000 1.132 40 H CB 1.068 30.890 29.762 0.101 0.000 1.848 40 H HN 0.604 nan 8.280 nan 0.000 0.524 41 T N 0.785 115.538 114.554 0.332 0.000 2.916 41 T HA 0.718 5.072 4.350 0.006 0.000 0.298 41 T C -0.901 173.838 174.700 0.065 0.000 1.031 41 T CA -0.291 61.931 62.100 0.203 0.000 0.993 41 T CB 1.544 70.596 68.868 0.307 0.000 1.045 41 T HN 0.845 nan 8.240 nan 0.000 0.454 42 A N 2.195 124.999 122.820 -0.026 0.000 2.476 42 A HA 0.765 5.088 4.320 0.006 0.000 0.280 42 A C -1.247 176.097 177.584 -0.399 0.000 1.081 42 A CA -0.676 51.158 52.037 -0.338 0.000 0.753 42 A CB 1.229 20.117 19.000 -0.187 0.000 1.248 42 A HN 0.770 nan 8.150 nan 0.000 0.424 43 V N 4.527 124.016 119.914 -0.708 0.000 2.711 43 V HA 0.572 4.696 4.120 0.006 0.000 0.304 43 V C -1.446 174.434 176.094 -0.357 0.000 1.097 43 V CA -0.513 61.587 62.300 -0.334 0.000 0.906 43 V CB 1.703 33.448 31.823 -0.131 0.000 1.015 43 V HN 0.755 nan 8.190 nan 0.000 0.427 44 I N 6.327 126.846 120.570 -0.085 0.000 2.330 44 I HA 0.724 4.898 4.170 0.006 0.000 0.289 44 I C 0.573 176.734 176.117 0.073 0.000 1.001 44 I CA -0.013 61.313 61.300 0.043 0.000 1.193 44 I CB 1.504 39.616 38.000 0.186 0.000 1.345 44 I HN 0.994 nan 8.210 nan 0.000 0.461 45 G N 6.914 115.776 108.800 0.103 0.000 3.251 45 G HA2 -0.114 3.850 3.960 0.006 0.000 0.680 45 G HA3 -0.114 3.850 3.960 0.006 0.000 0.680 45 G C -0.972 173.972 174.900 0.074 0.000 1.129 45 G CA -0.958 44.209 45.100 0.112 0.000 0.994 45 G HN 0.475 nan 8.290 nan 0.000 0.450 46 L N 4.267 125.547 121.223 0.095 0.000 2.357 46 L HA 0.571 4.915 4.340 0.006 0.000 0.273 46 L C -1.201 175.647 176.870 -0.036 0.000 1.080 46 L CA -2.141 52.701 54.840 0.003 0.000 0.803 46 L CB 1.527 43.564 42.059 -0.036 0.000 1.174 46 L HN 0.357 nan 8.230 nan 0.000 0.443 47 P HA 0.068 nan 4.420 nan 0.000 0.275 47 P C -0.041 177.195 177.300 -0.106 0.000 1.266 47 P CA -0.161 62.894 63.100 -0.076 0.000 0.793 47 P CB 0.873 32.523 31.700 -0.083 0.000 1.074 48 S N -1.348 114.302 115.700 -0.083 0.000 3.672 48 S HA -0.092 4.381 4.470 0.006 0.000 0.319 48 S C 0.941 175.493 174.600 -0.081 0.000 1.151 48 S CA 1.237 59.386 58.200 -0.085 0.000 0.911 48 S CB -2.173 60.958 63.200 -0.115 0.000 0.939 48 S HN 1.184 nan 8.310 nan 0.000 0.524 49 G N -0.321 108.447 108.800 -0.055 0.000 2.130 49 G HA2 -0.238 3.726 3.960 0.006 0.000 0.216 49 G HA3 -0.238 3.726 3.960 0.006 0.000 0.216 49 G C 0.009 174.878 174.900 -0.051 0.000 0.999 49 G CA 0.114 45.194 45.100 -0.033 0.000 0.686 49 G HN 0.848 nan 8.290 nan 0.000 0.515 50 L N -0.156 121.030 121.223 -0.061 0.000 3.255 50 L HA 0.350 4.694 4.340 0.006 0.000 0.293 50 L C 1.633 178.621 176.870 0.196 0.000 1.302 50 L CA 0.067 54.887 54.840 -0.033 0.000 0.977 50 L CB 0.895 42.729 42.059 -0.375 0.000 1.390 50 L HN 0.188 nan 8.230 nan 0.000 0.588 51 E N 0.798 121.094 120.200 0.161 0.000 2.265 51 E HA -0.144 4.209 4.350 0.006 0.000 0.196 51 E C 1.652 178.385 176.600 0.220 0.000 0.996 51 E CA 1.379 57.872 56.400 0.155 0.000 0.832 51 E CB 0.179 29.942 29.700 0.105 0.000 0.756 51 E HN 0.308 nan 8.360 nan 0.000 0.491 52 S N -0.324 115.568 115.700 0.319 0.000 2.558 52 S HA 0.070 4.543 4.470 0.006 0.000 0.217 52 S C 0.053 174.845 174.600 0.320 0.000 0.975 52 S CA -0.261 58.110 58.200 0.285 0.000 0.912 52 S CB -0.066 63.291 63.200 0.261 0.000 0.776 52 S HN 0.294 nan 8.310 nan 0.000 0.526 53 W N 1.769 123.140 121.300 0.117 0.000 2.359 53 W HA 0.500 5.162 4.660 0.004 0.000 0.344 53 W C -0.032 176.556 176.519 0.115 0.000 1.170 53 W CA -0.562 56.871 57.345 0.147 0.000 1.296 53 W CB 1.435 30.986 29.460 0.153 0.000 1.197 53 W HN -0.003 nan 8.180 nan 0.000 0.618 54 S N 1.162 117.073 115.700 0.352 0.000 2.627 54 S HA 0.664 5.137 4.470 0.006 0.000 0.283 54 S C -1.729 172.977 174.600 0.177 0.000 1.127 54 S CA -0.578 57.720 58.200 0.163 0.000 0.863 54 S CB 2.575 65.898 63.200 0.204 0.000 1.121 54 S HN 0.284 nan 8.310 nan 0.000 0.479 55 F N 1.747 121.452 119.950 -0.407 0.000 2.588 55 F HA 0.734 5.265 4.527 0.006 0.000 0.314 55 F C -2.384 172.999 175.800 -0.695 0.000 1.134 55 F CA -0.997 56.826 58.000 -0.294 0.000 0.961 55 F CB 0.869 39.791 39.000 -0.131 0.000 1.239 55 F HN 0.533 nan 8.300 nan 0.000 0.448 56 F N 4.227 123.692 119.950 -0.807 0.000 2.578 56 F HA 0.885 5.415 4.527 0.006 0.000 0.311 56 F C -0.298 174.969 175.800 -0.887 0.000 1.094 56 F CA -0.788 56.804 58.000 -0.680 0.000 0.923 56 F CB 2.158 40.901 39.000 -0.429 0.000 1.230 56 F HN 0.708 nan 8.300 nan 0.000 0.450 57 A N 1.426 123.969 122.820 -0.463 0.000 2.604 57 A HA 0.830 5.154 4.320 0.006 0.000 0.295 57 A C -2.135 175.208 177.584 -0.401 0.000 1.067 57 A CA -0.741 51.012 52.037 -0.472 0.000 0.683 57 A CB 1.563 20.219 19.000 -0.573 0.000 1.281 57 A HN 0.525 nan 8.150 nan 0.000 0.407 58 V N 1.545 121.207 119.914 -0.419 0.000 2.604 58 V HA 0.583 4.706 4.120 0.006 0.000 0.305 58 V C -1.540 174.315 176.094 -0.399 0.000 1.043 58 V CA -0.368 61.790 62.300 -0.237 0.000 0.888 58 V CB 1.534 33.346 31.823 -0.017 0.000 0.995 58 V HN 0.757 nan 8.190 nan 0.000 0.429 59 Y N 1.904 122.278 120.300 0.124 0.000 2.331 59 Y HA 0.505 5.058 4.550 0.006 0.000 0.334 59 Y C -0.083 175.872 175.900 0.092 0.000 0.960 59 Y CA -1.007 57.154 58.100 0.101 0.000 1.130 59 Y CB 1.566 40.061 38.460 0.058 0.000 1.164 59 Y HN 0.544 nan 8.280 nan 0.000 0.458 60 D N 2.887 123.418 120.400 0.219 0.000 2.473 60 D HA 0.280 4.923 4.640 0.006 0.000 0.226 60 D C 0.222 176.607 176.300 0.142 0.000 1.089 60 D CA -0.164 53.940 54.000 0.174 0.000 0.883 60 D CB 0.704 41.611 40.800 0.178 0.000 1.029 60 D HN 0.791 nan 8.370 nan 0.000 0.517 61 G N 2.729 111.581 108.800 0.086 0.000 2.503 61 G HA2 0.390 4.353 3.960 0.006 0.000 0.257 61 G HA3 0.390 4.353 3.960 0.006 0.000 0.257 61 G C -0.196 174.716 174.900 0.019 0.000 1.214 61 G CA -0.388 44.695 45.100 -0.029 0.000 0.839 61 G HN 0.695 nan 8.290 nan 0.000 0.559 62 H N -1.167 117.916 119.070 0.023 0.000 2.961 62 H HA 0.548 5.108 4.556 0.006 0.000 0.371 62 H C 0.336 175.665 175.328 0.002 0.000 1.190 62 H CA -0.610 55.445 56.048 0.011 0.000 1.138 62 H CB 1.350 31.114 29.762 0.003 0.000 1.816 62 H HN 1.414 nan 8.280 nan 0.000 0.551 63 A N 0.686 123.602 122.820 0.161 0.000 2.783 63 A HA 0.021 4.345 4.320 0.006 0.000 0.292 63 A C 1.029 178.640 177.584 0.045 0.000 1.495 63 A CA 1.713 53.808 52.037 0.097 0.000 0.787 63 A CB -1.946 17.132 19.000 0.130 0.000 1.017 63 A HN 2.268 nan 8.150 nan 0.000 0.516 64 G N -3.361 105.456 108.800 0.027 0.000 2.357 64 G HA2 0.479 4.443 3.960 0.006 0.000 0.643 64 G HA3 0.479 4.443 3.960 0.006 0.000 0.643 64 G C 0.335 175.226 174.900 -0.015 0.000 1.358 64 G CA 0.490 45.593 45.100 0.005 0.000 0.986 64 G HN 1.873 nan 8.290 nan 0.000 0.620 65 S N -1.249 114.444 115.700 -0.013 0.000 2.540 65 S HA 0.130 4.604 4.470 0.006 0.000 0.222 65 S C 1.699 176.283 174.600 -0.028 0.000 1.008 65 S CA 0.960 59.149 58.200 -0.019 0.000 0.939 65 S CB 0.536 63.730 63.200 -0.010 0.000 0.865 65 S HN 0.637 nan 8.310 nan 0.000 0.499 66 Q N 1.514 121.301 119.800 -0.022 0.000 2.112 66 Q HA -0.053 4.291 4.340 0.006 0.000 0.206 66 Q C 2.074 178.066 176.000 -0.013 0.000 0.987 66 Q CA 2.129 57.925 55.803 -0.012 0.000 0.858 66 Q CB -0.549 28.184 28.738 -0.010 0.000 0.905 66 Q HN 0.483 nan 8.270 nan 0.000 0.420 67 V N 0.283 120.167 119.914 -0.049 0.000 2.323 67 V HA -0.228 3.895 4.120 0.006 0.000 0.244 67 V C 2.126 178.175 176.094 -0.075 0.000 1.041 67 V CA 1.571 63.836 62.300 -0.059 0.000 1.025 67 V CB -1.002 30.745 31.823 -0.126 0.000 0.656 67 V HN 0.446 nan 8.190 nan 0.000 0.451 68 A N -0.009 122.758 122.820 -0.088 0.000 1.865 68 A HA -0.286 4.038 4.320 0.006 0.000 0.217 68 A C 2.279 179.732 177.584 -0.218 0.000 1.191 68 A CA 2.271 54.245 52.037 -0.106 0.000 0.623 68 A CB -0.526 18.471 19.000 -0.005 0.000 0.826 68 A HN 0.524 nan 8.150 nan 0.000 0.444 69 K N -2.012 118.315 120.400 -0.122 0.000 2.097 69 K HA -0.172 4.151 4.320 0.006 0.000 0.206 69 K C 1.983 178.502 176.600 -0.135 0.000 1.049 69 K CA 1.737 57.946 56.287 -0.130 0.000 0.933 69 K CB -0.351 32.113 32.500 -0.061 0.000 0.717 69 K HN 0.636 nan 8.250 nan 0.000 0.442 70 Y N 0.907 121.107 120.300 -0.166 0.000 2.200 70 Y HA -0.275 4.279 4.550 0.006 0.000 0.290 70 Y C 2.269 178.064 175.900 -0.175 0.000 1.137 70 Y CA 1.061 59.098 58.100 -0.106 0.000 1.163 70 Y CB -0.363 38.030 38.460 -0.112 0.000 0.988 70 Y HN 0.049 nan 8.280 nan 0.000 0.518 71 C N -0.003 119.135 119.300 -0.270 0.000 2.413 71 C HA -0.250 4.214 4.460 0.006 0.000 0.276 71 C C 3.157 177.689 174.990 -0.763 0.000 1.248 71 C CA 1.340 60.048 59.018 -0.516 0.000 1.742 71 C CB -1.863 25.488 27.740 -0.649 0.000 2.017 71 C HN 0.881 nan 8.230 nan 0.000 0.481 72 C N 0.681 119.431 119.300 -0.916 0.000 2.449 72 C HA -0.006 4.458 4.460 0.006 0.000 0.283 72 C C 1.871 176.676 174.990 -0.308 0.000 1.453 72 C CA 0.971 59.654 59.018 -0.558 0.000 1.779 72 C CB -1.577 25.962 27.740 -0.335 0.000 1.779 72 C HN 0.671 nan 8.230 nan 0.000 0.546 73 E N -1.366 118.567 120.200 -0.445 0.000 2.490 73 E HA 0.114 4.467 4.350 0.006 0.000 0.209 73 E C 0.618 176.668 176.600 -0.915 0.000 0.971 73 E CA 0.392 56.430 56.400 -0.603 0.000 0.988 73 E CB 0.185 29.486 29.700 -0.665 0.000 1.029 73 E HN 0.856 nan 8.360 nan 0.000 0.496 74 H N -1.182 117.654 119.070 -0.391 0.000 3.540 74 H HA 0.119 4.679 4.556 0.006 0.000 0.259 74 H C 1.238 176.503 175.328 -0.104 0.000 1.197 74 H CA -0.210 55.668 56.048 -0.284 0.000 1.136 74 H CB 0.684 30.174 29.762 -0.454 0.000 1.605 74 H HN -0.052 nan 8.280 nan 0.000 0.657 75 L N 0.839 122.001 121.223 -0.102 0.000 2.083 75 L HA -0.103 4.241 4.340 0.006 0.000 0.209 75 L C 1.800 178.579 176.870 -0.152 0.000 1.083 75 L CA 1.459 56.238 54.840 -0.102 0.000 0.752 75 L CB -0.476 41.548 42.059 -0.057 0.000 0.899 75 L HN 0.400 nan 8.230 nan 0.000 0.433 76 L N -0.242 120.816 121.223 -0.274 0.000 2.017 76 L HA -0.255 4.089 4.340 0.006 0.000 0.208 76 L C 2.190 178.838 176.870 -0.370 0.000 1.073 76 L CA 2.373 56.900 54.840 -0.523 0.000 0.745 76 L CB -0.635 41.073 42.059 -0.586 0.000 0.894 76 L HN 0.587 nan 8.230 nan 0.000 0.432 77 D N -2.764 117.491 120.400 -0.242 0.000 2.178 77 D HA -0.264 4.379 4.640 0.006 0.000 0.202 77 D C 1.798 177.948 176.300 -0.250 0.000 0.974 77 D CA 1.289 55.140 54.000 -0.249 0.000 0.841 77 D CB -0.329 40.355 40.800 -0.194 0.000 0.953 77 D HN 0.404 nan 8.370 nan 0.000 0.478 78 H N -0.331 118.656 119.070 -0.139 0.000 2.421 78 H HA 0.074 4.634 4.556 0.006 0.000 0.298 78 H C 1.921 177.176 175.328 -0.122 0.000 1.087 78 H CA 1.194 57.192 56.048 -0.084 0.000 1.330 78 H CB -0.004 29.741 29.762 -0.027 0.000 1.388 78 H HN 0.211 nan 8.280 nan 0.000 0.526 79 I N -0.214 120.294 120.570 -0.103 0.000 2.162 79 I HA -0.220 3.954 4.170 0.006 0.000 0.238 79 I C 2.470 178.336 176.117 -0.419 0.000 1.076 79 I CA 1.695 62.893 61.300 -0.169 0.000 1.353 79 I CB -0.319 37.549 38.000 -0.221 0.000 1.063 79 I HN 0.409 nan 8.210 nan 0.000 0.408 80 T N -2.259 111.876 114.554 -0.697 0.000 2.995 80 T HA -0.028 4.325 4.350 0.006 0.000 0.269 80 T C 1.230 175.644 174.700 -0.477 0.000 1.091 80 T CA 0.709 62.173 62.100 -1.060 0.000 1.128 80 T CB -0.313 68.001 68.868 -0.922 0.000 0.891 80 T HN 0.129 nan 8.240 nan 0.000 0.492 81 N N 3.133 121.657 118.700 -0.294 0.000 2.575 81 N HA 0.210 4.953 4.740 0.006 0.000 0.275 81 N C -0.673 174.783 175.510 -0.091 0.000 1.202 81 N CA -0.106 52.840 53.050 -0.172 0.000 0.945 81 N CB 0.034 38.406 38.487 -0.192 0.000 1.247 81 N HN 0.804 nan 8.380 nan 0.000 0.510 82 N N -1.862 116.822 118.700 -0.026 0.000 2.321 82 N HA 0.081 4.825 4.740 0.006 0.000 0.290 82 N C 0.917 176.457 175.510 0.051 0.000 1.212 82 N CA -0.765 52.296 53.050 0.018 0.000 0.767 82 N CB 0.839 39.355 38.487 0.047 0.000 1.494 82 N HN -0.072 nan 8.380 nan 0.000 0.479 83 Q N -0.279 119.542 119.800 0.034 0.000 2.226 83 Q HA -0.187 4.156 4.340 0.006 0.000 0.204 83 Q C -0.175 175.848 176.000 0.039 0.000 0.975 83 Q CA 1.499 57.320 55.803 0.030 0.000 0.866 83 Q CB -0.247 28.499 28.738 0.014 0.000 0.915 83 Q HN 0.638 nan 8.270 nan 0.000 0.440 84 D N 0.284 120.718 120.400 0.057 0.000 2.137 84 D HA -0.090 4.554 4.640 0.006 0.000 0.202 84 D C 1.616 177.942 176.300 0.043 0.000 0.970 84 D CA 0.784 54.811 54.000 0.045 0.000 0.837 84 D CB -0.257 40.576 40.800 0.054 0.000 0.981 84 D HN 0.259 nan 8.370 nan 0.000 0.475 85 F N 2.250 122.175 119.950 -0.043 0.000 2.113 85 F HA -0.104 4.426 4.527 0.005 0.000 0.297 85 F C 2.193 177.946 175.800 -0.079 0.000 1.103 85 F CA 1.297 59.255 58.000 -0.069 0.000 1.248 85 F CB 0.141 39.086 39.000 -0.091 0.000 0.999 85 F HN -0.243 nan 8.300 nan 0.000 0.475 86 K N -0.046 120.460 120.400 0.176 0.000 1.984 86 K HA -0.014 4.309 4.320 0.006 0.000 0.209 86 K C 1.444 178.030 176.600 -0.024 0.000 1.046 86 K CA 1.068 57.401 56.287 0.076 0.000 0.934 86 K CB -1.063 31.476 32.500 0.065 0.000 0.717 86 K HN 0.376 nan 8.250 nan 0.000 0.438 87 G N 2.289 111.080 108.800 -0.015 0.000 2.379 87 G HA2 -0.289 3.675 3.960 0.006 0.000 0.297 87 G HA3 -0.289 3.675 3.960 0.006 0.000 0.297 87 G C -0.217 174.667 174.900 -0.027 0.000 1.004 87 G CA 0.517 45.600 45.100 -0.029 0.000 0.921 87 G HN 0.239 nan 8.290 nan 0.000 0.511 88 S N -0.806 114.884 115.700 -0.016 0.000 4.454 88 S HA 0.180 4.654 4.470 0.006 0.000 0.400 88 S C 1.053 175.645 174.600 -0.013 0.000 0.563 88 S CA 1.504 59.697 58.200 -0.013 0.000 1.318 88 S CB -0.630 62.565 63.200 -0.008 0.000 1.958 88 S HN 2.083 nan 8.310 nan 0.000 0.349 89 A N 3.665 126.477 122.820 -0.014 0.000 5.519 89 A HA 0.884 5.207 4.320 0.006 0.000 0.158 89 A C 0.782 178.364 177.584 -0.003 0.000 0.860 89 A CA -0.065 51.967 52.037 -0.008 0.000 1.134 89 A CB -0.354 18.639 19.000 -0.012 0.000 2.248 89 A HN 0.821 nan 8.150 nan 0.000 1.056 90 G N -0.172 108.631 108.800 0.005 0.000 3.197 90 G HA2 0.547 4.511 3.960 0.006 0.000 0.167 90 G HA3 0.547 4.511 3.960 0.006 0.000 0.167 90 G C 0.719 175.631 174.900 0.019 0.000 1.914 90 G CA 0.743 45.855 45.100 0.019 0.000 0.956 90 G HN 1.769 nan 8.290 nan 0.000 0.480 91 A N 0.180 123.028 122.820 0.047 0.000 2.302 91 A HA 0.662 4.985 4.320 0.006 0.000 0.285 91 A C -2.296 175.298 177.584 0.017 0.000 1.105 91 A CA -0.927 51.152 52.037 0.069 0.000 0.816 91 A CB 0.120 19.233 19.000 0.188 0.000 1.067 91 A HN 0.355 nan 8.150 nan 0.000 0.489 92 P HA 0.160 nan 4.420 nan 0.000 0.267 92 P C 0.102 177.356 177.300 -0.077 0.000 1.205 92 P CA 0.073 63.053 63.100 -0.200 0.000 0.765 92 P CB 0.690 32.040 31.700 -0.583 0.000 0.828 93 S N 1.522 117.170 115.700 -0.087 0.000 2.624 93 S HA 0.097 4.571 4.470 0.006 0.000 0.263 93 S C 1.377 175.942 174.600 -0.060 0.000 1.287 93 S CA -0.682 57.499 58.200 -0.031 0.000 0.990 93 S CB 0.290 63.471 63.200 -0.031 0.000 0.950 93 S HN 0.152 nan 8.310 nan 0.000 0.561 94 V N 1.656 121.563 119.914 -0.013 0.000 2.324 94 V HA -0.200 3.924 4.120 0.006 0.000 0.250 94 V C 2.624 178.684 176.094 -0.056 0.000 1.060 94 V CA 2.503 64.806 62.300 0.004 0.000 1.042 94 V CB -1.360 30.464 31.823 0.002 0.000 0.650 94 V HN 0.885 nan 8.190 nan 0.000 0.450 95 E N 0.281 120.450 120.200 -0.051 0.000 2.110 95 E HA -0.179 4.175 4.350 0.006 0.000 0.193 95 E C 1.967 178.512 176.600 -0.091 0.000 0.988 95 E CA 1.575 57.944 56.400 -0.053 0.000 0.804 95 E CB -0.470 29.209 29.700 -0.034 0.000 0.745 95 E HN 0.732 nan 8.360 nan 0.000 0.458 96 N N -0.263 118.352 118.700 -0.141 0.000 2.120 96 N HA -0.145 4.599 4.740 0.006 0.000 0.188 96 N C 1.654 176.983 175.510 -0.300 0.000 1.024 96 N CA 1.207 54.131 53.050 -0.209 0.000 0.852 96 N CB 0.012 38.322 38.487 -0.295 0.000 1.003 96 N HN -0.048 nan 8.380 nan 0.000 0.424 97 V N 1.474 121.149 119.914 -0.397 0.000 2.358 97 V HA -0.210 3.913 4.120 0.006 0.000 0.246 97 V C 2.056 178.057 176.094 -0.155 0.000 1.047 97 V CA 1.601 63.648 62.300 -0.422 0.000 1.035 97 V CB -0.369 31.049 31.823 -0.673 0.000 0.658 97 V HN 0.272 nan 8.190 nan 0.000 0.452 98 K N 0.247 120.571 120.400 -0.127 0.000 2.025 98 K HA -0.141 4.182 4.320 0.006 0.000 0.207 98 K C 1.962 178.567 176.600 0.008 0.000 1.049 98 K CA 1.866 58.132 56.287 -0.034 0.000 0.933 98 K CB -0.324 32.162 32.500 -0.022 0.000 0.714 98 K HN 0.579 nan 8.250 nan 0.000 0.438 99 N N 0.045 118.744 118.700 -0.002 0.000 2.142 99 N HA -0.123 4.621 4.740 0.006 0.000 0.186 99 N C 2.007 177.564 175.510 0.078 0.000 1.023 99 N CA 0.781 53.847 53.050 0.027 0.000 0.852 99 N CB -0.171 38.321 38.487 0.009 0.000 0.998 99 N HN 0.230 nan 8.380 nan 0.000 0.424 100 G N 1.376 110.241 108.800 0.109 0.000 2.442 100 G HA2 -0.204 3.760 3.960 0.006 0.000 0.219 100 G HA3 -0.204 3.760 3.960 0.006 0.000 0.219 100 G C 1.470 176.512 174.900 0.236 0.000 1.141 100 G CA 0.564 45.807 45.100 0.238 0.000 0.763 100 G HN 0.205 nan 8.290 nan 0.000 0.554 101 I N -0.391 120.316 120.570 0.228 0.000 2.286 101 I HA -0.057 4.116 4.170 0.006 0.000 0.245 101 I C 2.853 179.150 176.117 0.300 0.000 1.104 101 I CA 0.734 62.198 61.300 0.272 0.000 1.397 101 I CB -0.231 37.910 38.000 0.235 0.000 1.072 101 I HN 0.071 nan 8.210 nan 0.000 0.417 102 R N 0.511 121.105 120.500 0.157 0.000 2.073 102 R HA -0.163 4.180 4.340 0.006 0.000 0.234 102 R C 2.319 178.732 176.300 0.188 0.000 1.134 102 R CA 2.191 58.361 56.100 0.115 0.000 0.952 102 R CB -0.320 30.010 30.300 0.050 0.000 0.850 102 R HN 0.271 nan 8.270 nan 0.000 0.433 103 T N -0.538 114.111 114.554 0.159 0.000 2.788 103 T HA -0.096 4.258 4.350 0.006 0.000 0.268 103 T C 1.677 176.487 174.700 0.183 0.000 1.044 103 T CA 1.286 63.475 62.100 0.148 0.000 1.139 103 T CB -0.459 68.477 68.868 0.113 0.000 0.867 103 T HN 0.560 nan 8.240 nan 0.000 0.454 104 G N 0.466 109.393 108.800 0.212 0.000 2.440 104 G HA2 -0.160 3.803 3.960 0.006 0.000 0.218 104 G HA3 -0.160 3.803 3.960 0.006 0.000 0.218 104 G C 1.259 176.265 174.900 0.175 0.000 1.154 104 G CA 0.414 45.629 45.100 0.191 0.000 0.767 104 G HN 0.414 nan 8.290 nan 0.000 0.552 105 F N 0.783 120.789 119.950 0.094 0.000 2.084 105 F HA 0.080 4.610 4.527 0.006 0.000 0.296 105 F C 2.726 178.573 175.800 0.079 0.000 1.111 105 F CA 0.908 58.962 58.000 0.091 0.000 1.224 105 F CB -0.357 38.703 39.000 0.100 0.000 0.991 105 F HN -0.006 nan 8.300 nan 0.000 0.471 106 L N -0.502 120.885 121.223 0.274 0.000 2.046 106 L HA -0.197 4.146 4.340 0.006 0.000 0.208 106 L C 2.226 179.178 176.870 0.136 0.000 1.077 106 L CA 1.584 56.532 54.840 0.180 0.000 0.747 106 L CB -0.917 41.226 42.059 0.141 0.000 0.896 106 L HN 0.240 nan 8.230 nan 0.000 0.432 107 E N 0.246 120.526 120.200 0.133 0.000 2.107 107 E HA -0.189 4.165 4.350 0.006 0.000 0.191 107 E C 2.267 178.925 176.600 0.098 0.000 0.982 107 E CA 0.913 57.390 56.400 0.128 0.000 0.809 107 E CB 0.016 29.820 29.700 0.173 0.000 0.756 107 E HN 0.464 nan 8.360 nan 0.000 0.459 108 I N 1.212 121.755 120.570 -0.045 0.000 2.394 108 I HA -0.229 3.944 4.170 0.006 0.000 0.251 108 I C 1.914 177.990 176.117 -0.068 0.000 1.136 108 I CA 1.113 62.230 61.300 -0.304 0.000 1.425 108 I CB 0.104 37.780 38.000 -0.540 0.000 1.079 108 I HN 0.010 nan 8.210 nan 0.000 0.425 109 D N 0.806 121.236 120.400 0.049 0.000 2.084 109 D HA -0.277 4.367 4.640 0.006 0.000 0.194 109 D C 2.048 178.454 176.300 0.175 0.000 0.990 109 D CA 1.441 55.554 54.000 0.189 0.000 0.826 109 D CB 0.030 40.970 40.800 0.233 0.000 0.971 109 D HN 0.244 nan 8.370 nan 0.000 0.453 110 E N -0.587 119.672 120.200 0.097 0.000 2.085 110 E HA -0.240 4.114 4.350 0.006 0.000 0.194 110 E C 1.982 178.568 176.600 -0.023 0.000 0.994 110 E CA 1.305 57.706 56.400 0.001 0.000 0.801 110 E CB -0.428 29.286 29.700 0.024 0.000 0.743 110 E HN 0.367 nan 8.360 nan 0.000 0.453 111 H N 0.091 119.104 119.070 -0.094 0.000 2.319 111 H HA -0.068 4.491 4.556 0.006 0.000 0.299 111 H C 1.882 177.078 175.328 -0.220 0.000 1.092 111 H CA 2.175 58.153 56.048 -0.117 0.000 1.302 111 H CB -0.339 29.394 29.762 -0.048 0.000 1.373 111 H HN 0.245 nan 8.280 nan 0.000 0.497 112 M N -0.416 119.042 119.600 -0.236 0.000 2.175 112 M HA -0.114 4.370 4.480 0.006 0.000 0.264 112 M C 2.613 178.732 176.300 -0.303 0.000 1.063 112 M CA 1.490 56.570 55.300 -0.367 0.000 1.119 112 M CB -0.152 32.331 32.600 -0.196 0.000 1.377 112 M HN 0.199 nan 8.290 nan 0.000 0.415 113 R N 0.663 120.860 120.500 -0.505 0.000 2.081 113 R HA -0.150 4.193 4.340 0.006 0.000 0.235 113 R C 2.101 178.136 176.300 -0.441 0.000 1.131 113 R CA 1.964 57.510 56.100 -0.924 0.000 0.960 113 R CB -0.362 29.232 30.300 -1.176 0.000 0.856 113 R HN 0.421 nan 8.270 nan 0.000 0.436 114 V N -1.387 118.372 119.914 -0.258 0.000 2.427 114 V HA -0.161 3.963 4.120 0.006 0.000 0.248 114 V C 2.124 178.130 176.094 -0.147 0.000 1.051 114 V CA 1.647 63.847 62.300 -0.166 0.000 1.048 114 V CB -0.463 31.301 31.823 -0.098 0.000 0.666 114 V HN 0.276 nan 8.190 nan 0.000 0.456 115 M N 0.799 120.318 119.600 -0.135 0.000 2.117 115 M HA -0.129 4.354 4.480 0.006 0.000 0.262 115 M C 2.640 178.847 176.300 -0.155 0.000 1.065 115 M CA 2.277 57.495 55.300 -0.136 0.000 1.114 115 M CB -0.517 31.966 32.600 -0.195 0.000 1.361 115 M HN 0.547 nan 8.290 nan 0.000 0.408 116 S N 0.179 115.775 115.700 -0.173 0.000 2.356 116 S HA -0.185 4.288 4.470 0.006 0.000 0.223 116 S C 1.956 176.469 174.600 -0.144 0.000 1.032 116 S CA 1.555 59.678 58.200 -0.127 0.000 1.005 116 S CB -0.289 62.859 63.200 -0.086 0.000 0.867 116 S HN 0.465 nan 8.310 nan 0.000 0.449 117 E N 1.310 121.401 120.200 -0.180 0.000 2.077 117 E HA -0.202 4.152 4.350 0.006 0.000 0.193 117 E C 2.084 178.511 176.600 -0.289 0.000 0.989 117 E CA 1.403 57.691 56.400 -0.185 0.000 0.800 117 E CB -0.417 29.183 29.700 -0.166 0.000 0.746 117 E HN 0.552 nan 8.360 nan 0.000 0.452 118 K N 0.442 120.692 120.400 -0.249 0.000 2.002 118 K HA -0.112 4.212 4.320 0.006 0.000 0.209 118 K C 1.928 178.311 176.600 -0.360 0.000 1.048 118 K CA 1.677 57.807 56.287 -0.263 0.000 0.930 118 K CB 0.055 32.462 32.500 -0.155 0.000 0.714 118 K HN -0.037 nan 8.250 nan 0.000 0.438 119 K N -0.328 119.925 120.400 -0.245 0.000 2.437 119 K HA 0.029 4.353 4.320 0.006 0.000 0.198 119 K C -0.808 175.755 176.600 -0.061 0.000 1.024 119 K CA 0.177 56.383 56.287 -0.135 0.000 1.148 119 K CB 0.084 32.551 32.500 -0.055 0.000 0.860 119 K HN 0.336 nan 8.250 nan 0.000 0.515 120 H N -0.779 118.277 119.070 -0.023 0.000 2.756 120 H HA -0.146 4.413 4.556 0.006 0.000 0.315 120 H C 0.590 175.912 175.328 -0.009 0.000 1.210 120 H CA 0.156 56.195 56.048 -0.015 0.000 1.150 120 H CB -1.856 27.900 29.762 -0.010 0.000 1.463 120 H HN 0.420 nan 8.280 nan 0.000 0.427 121 G N -0.049 108.774 108.800 0.038 0.000 2.265 121 G HA2 0.262 4.226 3.960 0.006 0.000 0.240 121 G HA3 0.262 4.226 3.960 0.006 0.000 0.240 121 G C 0.875 175.808 174.900 0.055 0.000 1.270 121 G CA 0.054 45.174 45.100 0.034 0.000 0.901 121 G HN 0.581 nan 8.290 nan 0.000 0.507 122 A N 1.987 124.836 122.820 0.049 0.000 2.220 122 A HA 0.179 4.502 4.320 0.006 0.000 0.211 122 A C 1.219 178.830 177.584 0.046 0.000 1.176 122 A CA 0.576 52.642 52.037 0.048 0.000 0.834 122 A CB -0.114 18.910 19.000 0.039 0.000 0.868 122 A HN 0.801 nan 8.150 nan 0.000 0.488 123 D N -0.985 119.441 120.400 0.043 0.000 2.344 123 D HA 0.289 4.932 4.640 0.006 0.000 0.244 123 D C -0.268 176.068 176.300 0.060 0.000 1.134 123 D CA -0.281 53.744 54.000 0.042 0.000 0.930 123 D CB 0.964 41.780 40.800 0.027 0.000 1.175 123 D HN -0.044 nan 8.370 nan 0.000 0.437 124 R N 0.434 120.968 120.500 0.057 0.000 2.734 124 R HA 0.162 4.505 4.340 0.006 0.000 0.395 124 R C -0.288 176.041 176.300 0.048 0.000 1.096 124 R CA -0.359 55.785 56.100 0.072 0.000 1.071 124 R CB 0.361 30.711 30.300 0.084 0.000 1.348 124 R HN 0.578 nan 8.270 nan 0.000 0.600 125 S N -1.817 113.884 115.700 0.002 0.000 2.655 125 S HA 0.830 5.304 4.470 0.006 0.000 0.265 125 S C 0.552 175.044 174.600 -0.179 0.000 1.240 125 S CA -0.183 57.983 58.200 -0.057 0.000 0.986 125 S CB 1.835 64.992 63.200 -0.072 0.000 0.985 125 S HN 0.246 nan 8.310 nan 0.000 0.562 126 G N -1.023 107.527 108.800 -0.417 0.000 2.649 126 G HA2 0.604 4.568 3.960 0.006 0.000 0.290 126 G HA3 0.604 4.568 3.960 0.006 0.000 0.290 126 G C -1.364 173.029 174.900 -0.845 0.000 1.426 126 G CA -0.493 44.252 45.100 -0.593 0.000 0.794 126 G HN 1.059 nan 8.290 nan 0.000 0.483 127 S N -1.346 114.083 115.700 -0.452 0.000 2.547 127 S HA 0.751 5.225 4.470 0.006 0.000 0.270 127 S C 0.058 174.703 174.600 0.075 0.000 1.150 127 S CA 0.196 58.288 58.200 -0.179 0.000 0.850 127 S CB 1.394 64.568 63.200 -0.043 0.000 1.118 127 S HN 1.537 nan 8.310 nan 0.000 0.461 128 T N 0.803 115.468 114.554 0.184 0.000 2.862 128 T HA 0.885 5.238 4.350 0.006 0.000 0.276 128 T C -0.041 174.839 174.700 0.299 0.000 0.974 128 T CA -0.269 61.980 62.100 0.248 0.000 0.966 128 T CB 1.268 70.276 68.868 0.233 0.000 1.072 128 T HN 1.455 nan 8.240 nan 0.000 0.538 129 A N 0.240 123.244 122.820 0.308 0.000 2.513 129 A HA 0.687 5.011 4.320 0.006 0.000 0.296 129 A C -1.128 176.595 177.584 0.232 0.000 1.052 129 A CA -0.706 51.485 52.037 0.257 0.000 0.714 129 A CB 1.687 20.982 19.000 0.491 0.000 1.279 129 A HN 1.299 nan 8.150 nan 0.000 0.397 130 V N 1.677 121.639 119.914 0.079 0.000 2.888 130 V HA 0.974 5.098 4.120 0.006 0.000 0.309 130 V C 0.096 176.211 176.094 0.036 0.000 1.114 130 V CA 0.793 63.182 62.300 0.148 0.000 0.940 130 V CB 2.070 34.007 31.823 0.189 0.000 1.021 130 V HN 2.163 nan 8.190 nan 0.000 0.426 131 G N 3.678 112.527 108.800 0.081 0.000 2.488 131 G HA2 0.665 4.628 3.960 0.006 0.000 0.301 131 G HA3 0.665 4.628 3.960 0.006 0.000 0.301 131 G C -1.474 173.365 174.900 -0.102 0.000 1.339 131 G CA 0.134 45.177 45.100 -0.095 0.000 0.803 131 G HN 1.599 nan 8.290 nan 0.000 0.482 132 V N -1.897 117.905 119.914 -0.187 0.000 2.760 132 V HA 0.783 4.907 4.120 0.006 0.000 0.309 132 V C -0.523 175.671 176.094 0.166 0.000 1.077 132 V CA -0.963 61.252 62.300 -0.141 0.000 0.910 132 V CB 1.800 33.427 31.823 -0.327 0.000 1.008 132 V HN 0.807 nan 8.190 nan 0.000 0.424 133 L N 5.049 126.498 121.223 0.376 0.000 2.294 133 L HA 0.619 4.962 4.340 0.006 0.000 0.283 133 L C -0.964 176.199 176.870 0.488 0.000 1.015 133 L CA -0.514 54.681 54.840 0.591 0.000 0.831 133 L CB 1.325 43.775 42.059 0.652 0.000 1.217 133 L HN 0.693 nan 8.230 nan 0.000 0.420 134 I N 3.892 124.679 120.570 0.362 0.000 2.330 134 I HA 0.233 4.406 4.170 0.006 0.000 0.289 134 I C 0.501 176.543 176.117 -0.124 0.000 1.001 134 I CA -0.108 61.295 61.300 0.172 0.000 1.193 134 I CB 1.784 39.912 38.000 0.213 0.000 1.345 134 I HN 0.581 nan 8.210 nan 0.000 0.461 135 S N 5.854 121.325 115.700 -0.382 0.000 2.758 135 S HA 0.545 5.019 4.470 0.006 0.000 0.292 135 S C -2.110 172.173 174.600 -0.528 0.000 1.131 135 S CA -1.363 56.197 58.200 -1.066 0.000 0.997 135 S CB 1.426 63.944 63.200 -1.136 0.000 1.111 135 S HN 0.317 nan 8.310 nan 0.000 0.552 136 P HA 0.057 nan 4.420 nan 0.000 0.225 136 P C 0.519 177.676 177.300 -0.239 0.000 1.148 136 P CA 1.057 64.010 63.100 -0.245 0.000 0.779 136 P CB -0.000 31.604 31.700 -0.160 0.000 0.780 137 Q N -3.099 116.503 119.800 -0.330 0.000 2.140 137 Q HA 0.166 4.510 4.340 0.006 0.000 0.227 137 Q C -0.398 175.121 176.000 -0.802 0.000 0.798 137 Q CA -0.029 55.487 55.803 -0.478 0.000 0.987 137 Q CB 0.684 29.134 28.738 -0.481 0.000 1.161 137 Q HN 0.395 nan 8.270 nan 0.000 0.480 138 H N -0.640 118.266 119.070 -0.272 0.000 2.996 138 H HA 0.330 4.889 4.556 0.006 0.000 0.368 138 H C -0.899 174.192 175.328 -0.395 0.000 1.185 138 H CA -0.816 54.983 56.048 -0.415 0.000 1.160 138 H CB 1.869 31.189 29.762 -0.737 0.000 1.820 138 H HN -0.041 nan 8.280 nan 0.000 0.547 139 T N -0.069 114.364 114.554 -0.203 0.000 2.786 139 T HA 0.437 4.791 4.350 0.006 0.000 0.283 139 T C -1.101 173.524 174.700 -0.126 0.000 0.992 139 T CA -0.836 61.230 62.100 -0.057 0.000 0.954 139 T CB 0.273 69.197 68.868 0.094 0.000 0.934 139 T HN 0.380 nan 8.240 nan 0.000 0.440 140 Y N 2.529 122.915 120.300 0.144 0.000 2.434 140 Y HA 0.501 5.054 4.550 0.005 0.000 0.341 140 Y C 0.025 176.015 175.900 0.150 0.000 0.965 140 Y CA -1.551 56.648 58.100 0.164 0.000 1.205 140 Y CB 0.495 39.071 38.460 0.195 0.000 1.121 140 Y HN 0.612 nan 8.280 nan 0.000 0.507 141 F N 3.995 124.051 119.950 0.176 0.000 2.429 141 F HA 0.371 4.902 4.527 0.006 0.000 0.348 141 F C 0.198 176.157 175.800 0.266 0.000 1.109 141 F CA -0.249 57.887 58.000 0.226 0.000 1.232 141 F CB 0.486 39.627 39.000 0.236 0.000 1.157 141 F HN 0.255 nan 8.300 nan 0.000 0.564 142 I N 3.966 124.768 120.570 0.387 0.000 2.466 142 I HA 0.289 4.462 4.170 0.006 0.000 0.289 142 I C -0.631 175.666 176.117 0.301 0.000 1.026 142 I CA -0.546 60.944 61.300 0.317 0.000 1.078 142 I CB 1.653 39.879 38.000 0.375 0.000 1.249 142 I HN 0.534 nan 8.210 nan 0.000 0.429 143 N N 5.581 124.412 118.700 0.218 0.000 2.310 143 N HA 0.456 5.200 4.740 0.006 0.000 0.292 143 N C -1.911 173.731 175.510 0.221 0.000 1.049 143 N CA -0.296 52.881 53.050 0.212 0.000 0.849 143 N CB 2.708 41.294 38.487 0.164 0.000 1.532 143 N HN 0.691 nan 8.380 nan 0.000 0.479 144 C N 3.752 123.224 119.300 0.286 0.000 3.296 144 C HA 0.752 5.216 4.460 0.006 0.000 0.317 144 C C 0.358 175.571 174.990 0.372 0.000 1.040 144 C CA 0.728 59.944 59.018 0.331 0.000 1.352 144 C CB -1.079 26.813 27.740 0.254 0.000 1.797 144 C HN 1.030 nan 8.230 nan 0.000 0.552 145 G N 4.948 114.061 108.800 0.523 0.000 2.265 145 G HA2 0.093 4.057 3.960 0.006 0.000 0.246 145 G HA3 0.093 4.057 3.960 0.006 0.000 0.246 145 G C -0.309 174.712 174.900 0.201 0.000 1.299 145 G CA 0.391 45.679 45.100 0.313 0.000 1.117 145 G HN 0.753 nan 8.290 nan 0.000 0.485 146 D N -0.054 120.440 120.400 0.158 0.000 2.424 146 D HA 0.404 5.048 4.640 0.006 0.000 0.220 146 D C 0.919 177.304 176.300 0.143 0.000 1.150 146 D CA 0.502 54.567 54.000 0.108 0.000 0.831 146 D CB 0.294 41.150 40.800 0.092 0.000 0.981 146 D HN 0.403 nan 8.370 nan 0.000 0.500 147 S N 0.208 116.016 115.700 0.180 0.000 2.634 147 S HA 0.488 4.962 4.470 0.006 0.000 0.261 147 S C 0.092 174.812 174.600 0.200 0.000 1.271 147 S CA -0.584 57.769 58.200 0.255 0.000 0.985 147 S CB 1.465 64.799 63.200 0.224 0.000 0.968 147 S HN 0.315 nan 8.310 nan 0.000 0.568 148 R N -0.745 119.951 120.500 0.326 0.000 2.668 148 R HA 0.566 4.910 4.340 0.006 0.000 0.272 148 R C -1.054 175.441 176.300 0.324 0.000 1.019 148 R CA -0.520 55.587 56.100 0.010 0.000 0.894 148 R CB 1.607 31.356 30.300 -0.918 0.000 1.228 148 R HN 0.788 nan 8.270 nan 0.000 0.460 149 G N 2.585 111.534 108.800 0.249 0.000 2.571 149 G HA2 0.623 4.586 3.960 0.006 0.000 0.304 149 G HA3 0.623 4.586 3.960 0.006 0.000 0.304 149 G C -1.657 173.469 174.900 0.375 0.000 1.314 149 G CA -0.641 44.767 45.100 0.514 0.000 0.975 149 G HN 0.473 nan 8.290 nan 0.000 0.485 150 L N -0.232 121.278 121.223 0.478 0.000 2.424 150 L HA 0.794 5.138 4.340 0.006 0.000 0.258 150 L C -1.258 175.862 176.870 0.417 0.000 0.995 150 L CA -1.241 53.752 54.840 0.255 0.000 0.821 150 L CB 2.124 44.285 42.059 0.170 0.000 1.383 150 L HN 0.516 nan 8.230 nan 0.000 0.410 151 L N 2.364 123.752 121.223 0.276 0.000 2.305 151 L HA 0.524 4.868 4.340 0.006 0.000 0.284 151 L C -1.020 175.913 176.870 0.105 0.000 1.013 151 L CA -0.445 54.585 54.840 0.317 0.000 0.819 151 L CB 1.440 43.715 42.059 0.361 0.000 1.227 151 L HN 1.066 nan 8.230 nan 0.000 0.417 152 C N 7.174 126.403 119.300 -0.117 0.000 2.285 152 C HA 0.600 5.063 4.460 0.006 0.000 0.335 152 C C 0.111 174.934 174.990 -0.279 0.000 1.267 152 C CA -0.516 58.302 59.018 -0.334 0.000 1.762 152 C CB 0.454 27.588 27.740 -1.009 0.000 2.365 152 C HN 0.996 nan 8.230 nan 0.000 0.527 153 R N 4.915 125.327 120.500 -0.146 0.000 2.575 153 R HA 0.331 4.675 4.340 0.006 0.000 0.293 153 R C 0.200 176.443 176.300 -0.094 0.000 0.983 153 R CA -0.144 55.860 56.100 -0.159 0.000 0.887 153 R CB 0.460 30.606 30.300 -0.258 0.000 1.184 153 R HN 0.972 nan 8.270 nan 0.000 0.445 154 N N 2.676 121.321 118.700 -0.091 0.000 2.735 154 N HA -0.233 4.510 4.740 0.006 0.000 0.248 154 N C -0.831 174.663 175.510 -0.025 0.000 1.083 154 N CA 1.341 54.363 53.050 -0.046 0.000 0.703 154 N CB -0.492 37.976 38.487 -0.032 0.000 1.005 154 N HN 0.918 nan 8.380 nan 0.000 0.550 155 R N -3.189 117.289 120.500 -0.038 0.000 3.951 155 R HA -0.234 4.110 4.340 0.006 0.000 0.352 155 R C -0.664 175.636 176.300 0.000 0.000 1.178 155 R CA 1.664 57.761 56.100 -0.004 0.000 0.949 155 R CB -1.612 28.703 30.300 0.024 0.000 1.452 155 R HN 0.506 nan 8.270 nan 0.000 0.540 156 K N -0.185 120.203 120.400 -0.019 0.000 2.444 156 K HA 0.502 4.826 4.320 0.006 0.000 0.252 156 K C -0.419 176.185 176.600 0.007 0.000 0.993 156 K CA -0.953 55.338 56.287 0.006 0.000 0.847 156 K CB 2.523 35.035 32.500 0.021 0.000 1.340 156 K HN -0.174 nan 8.250 nan 0.000 0.446 157 V N 3.317 123.246 119.914 0.024 0.000 2.352 157 V HA -0.032 4.092 4.120 0.006 0.000 0.253 157 V C 1.312 177.448 176.094 0.069 0.000 1.083 157 V CA 0.155 62.480 62.300 0.041 0.000 0.993 157 V CB -0.141 31.693 31.823 0.017 0.000 1.111 157 V HN 0.773 nan 8.190 nan 0.000 0.490 158 H N 4.580 123.649 119.070 -0.003 0.000 2.428 158 H HA 0.051 4.611 4.556 0.006 0.000 0.296 158 H C 0.109 175.473 175.328 0.060 0.000 1.062 158 H CA 1.136 57.191 56.048 0.010 0.000 1.350 158 H CB 0.541 30.298 29.762 -0.008 0.000 1.403 158 H HN 0.514 nan 8.280 nan 0.000 0.533 159 F N 0.241 120.128 119.950 -0.104 0.000 2.678 159 F HA 0.379 4.910 4.527 0.007 0.000 0.308 159 F C -2.081 173.574 175.800 -0.242 0.000 1.118 159 F CA -1.122 56.705 58.000 -0.288 0.000 0.959 159 F CB 1.249 40.018 39.000 -0.386 0.000 1.305 159 F HN -0.081 nan 8.300 nan 0.000 0.443 160 F N 1.192 120.199 119.950 -1.572 0.000 2.641 160 F HA 0.666 5.196 4.527 0.006 0.000 0.308 160 F C -0.920 174.003 175.800 -1.461 0.000 1.105 160 F CA -0.714 56.576 58.000 -1.184 0.000 0.964 160 F CB 0.889 39.494 39.000 -0.658 0.000 1.294 160 F HN 0.657 nan 8.300 nan 0.000 0.442 161 T N 0.278 114.400 114.554 -0.720 0.000 2.913 161 T HA 0.283 4.637 4.350 0.006 0.000 0.297 161 T C -0.385 174.095 174.700 -0.366 0.000 1.029 161 T CA -0.676 61.156 62.100 -0.447 0.000 1.104 161 T CB 1.168 70.034 68.868 -0.004 0.000 0.964 161 T HN 0.715 nan 8.240 nan 0.000 0.532 162 Q N 2.332 121.916 119.800 -0.359 0.000 2.331 162 Q HA 0.208 4.551 4.340 0.006 0.000 0.257 162 Q C -0.667 175.165 176.000 -0.281 0.000 0.957 162 Q CA -0.415 55.227 55.803 -0.268 0.000 0.923 162 Q CB 1.076 29.657 28.738 -0.263 0.000 1.212 162 Q HN 0.695 nan 8.270 nan 0.000 0.443 163 D N 1.851 122.141 120.400 -0.184 0.000 2.455 163 D HA -0.009 4.635 4.640 0.006 0.000 0.241 163 D C -0.250 175.961 176.300 -0.149 0.000 1.138 163 D CA 0.446 54.347 54.000 -0.165 0.000 0.877 163 D CB 0.363 41.121 40.800 -0.069 0.000 1.187 163 D HN 0.335 nan 8.370 nan 0.000 0.451 164 H N 2.087 121.170 119.070 0.021 0.000 2.969 164 H HA 0.167 4.727 4.556 0.006 0.000 0.269 164 H C 0.101 175.434 175.328 0.008 0.000 1.223 164 H CA -0.408 55.650 56.048 0.016 0.000 1.400 164 H CB 0.468 30.245 29.762 0.024 0.000 1.500 164 H HN -0.165 nan 8.280 nan 0.000 0.486 165 K N 3.967 124.430 120.400 0.103 0.000 2.164 165 K HA 0.172 4.495 4.320 0.006 0.000 0.258 165 K C -1.918 174.708 176.600 0.043 0.000 0.951 165 K CA -2.626 53.693 56.287 0.053 0.000 0.844 165 K CB 1.643 34.161 32.500 0.029 0.000 1.099 165 K HN 0.277 nan 8.250 nan 0.000 0.435 166 P HA -0.188 nan 4.420 nan 0.000 0.216 166 P C 0.920 178.229 177.300 0.016 0.000 1.153 166 P CA 1.483 64.589 63.100 0.011 0.000 0.858 166 P CB 0.234 31.931 31.700 -0.004 0.000 0.789 167 S N -2.818 112.891 115.700 0.015 0.000 2.603 167 S HA -0.002 4.471 4.470 0.006 0.000 0.229 167 S C 0.863 175.473 174.600 0.017 0.000 0.972 167 S CA -0.020 58.189 58.200 0.014 0.000 0.935 167 S CB -1.186 62.020 63.200 0.010 0.000 0.769 167 S HN 0.046 nan 8.310 nan 0.000 0.536 168 N N 3.744 122.459 118.700 0.024 0.000 2.483 168 N HA 0.221 4.965 4.740 0.006 0.000 0.264 168 N C -1.747 173.778 175.510 0.025 0.000 1.197 168 N CA -1.764 51.303 53.050 0.027 0.000 0.927 168 N CB 0.506 39.020 38.487 0.045 0.000 1.065 168 N HN 0.027 nan 8.380 nan 0.000 0.461 169 P HA -0.242 nan 4.420 nan 0.000 0.221 169 P C 1.334 178.645 177.300 0.018 0.000 1.160 169 P CA 1.510 64.620 63.100 0.016 0.000 0.933 169 P CB 0.210 31.918 31.700 0.013 0.000 0.793 170 L N -1.419 119.817 121.223 0.023 0.000 2.093 170 L HA -0.146 4.197 4.340 0.006 0.000 0.208 170 L C 2.435 179.317 176.870 0.019 0.000 1.085 170 L CA 1.298 56.151 54.840 0.022 0.000 0.755 170 L CB -0.917 41.158 42.059 0.027 0.000 0.904 170 L HN 0.003 nan 8.230 nan 0.000 0.435 171 E N 0.523 120.738 120.200 0.025 0.000 2.047 171 E HA -0.231 4.122 4.350 0.006 0.000 0.191 171 E C 2.026 178.636 176.600 0.015 0.000 0.987 171 E CA 1.041 57.451 56.400 0.017 0.000 0.799 171 E CB -0.178 29.539 29.700 0.029 0.000 0.752 171 E HN 0.399 nan 8.360 nan 0.000 0.449 172 K N 1.083 121.493 120.400 0.018 0.000 2.063 172 K HA -0.197 4.126 4.320 0.006 0.000 0.208 172 K C 2.145 178.754 176.600 0.016 0.000 1.048 172 K CA 1.505 57.803 56.287 0.017 0.000 0.928 172 K CB -0.003 32.506 32.500 0.016 0.000 0.713 172 K HN 0.036 nan 8.250 nan 0.000 0.442 173 E N 0.296 120.505 120.200 0.015 0.000 2.049 173 E HA -0.247 4.107 4.350 0.006 0.000 0.198 173 E C 2.256 178.865 176.600 0.015 0.000 1.007 173 E CA 1.248 57.656 56.400 0.014 0.000 0.809 173 E CB -0.021 29.687 29.700 0.013 0.000 0.749 173 E HN 0.197 nan 8.360 nan 0.000 0.450 174 R N 0.570 121.079 120.500 0.014 0.000 2.080 174 R HA -0.168 4.175 4.340 0.006 0.000 0.236 174 R C 2.423 178.735 176.300 0.020 0.000 1.137 174 R CA 1.559 57.668 56.100 0.014 0.000 0.943 174 R CB -0.491 29.814 30.300 0.009 0.000 0.846 174 R HN 0.246 nan 8.270 nan 0.000 0.431 175 I N 1.009 121.593 120.570 0.022 0.000 2.151 175 I HA -0.355 3.819 4.170 0.006 0.000 0.243 175 I C 2.602 178.737 176.117 0.030 0.000 1.080 175 I CA 1.722 63.041 61.300 0.032 0.000 1.339 175 I CB -0.321 37.699 38.000 0.032 0.000 1.039 175 I HN 0.350 nan 8.210 nan 0.000 0.409 176 Q N 0.356 120.170 119.800 0.023 0.000 2.079 176 Q HA -0.186 4.158 4.340 0.006 0.000 0.200 176 Q C 1.841 177.852 176.000 0.018 0.000 0.974 176 Q CA 1.678 57.493 55.803 0.020 0.000 0.840 176 Q CB -0.228 28.520 28.738 0.017 0.000 0.898 176 Q HN 0.607 nan 8.270 nan 0.000 0.430 177 N N -0.100 118.611 118.700 0.018 0.000 2.459 177 N HA -0.033 4.710 4.740 0.006 0.000 0.181 177 N C 1.030 176.550 175.510 0.018 0.000 1.046 177 N CA 0.433 53.493 53.050 0.017 0.000 0.904 177 N CB 0.116 38.613 38.487 0.016 0.000 0.964 177 N HN 0.124 nan 8.380 nan 0.000 0.444 178 A N 0.275 123.108 122.820 0.021 0.000 2.337 178 A HA 0.412 4.735 4.320 0.006 0.000 0.227 178 A C 1.530 179.122 177.584 0.014 0.000 1.259 178 A CA 0.475 52.524 52.037 0.020 0.000 0.870 178 A CB -0.259 18.758 19.000 0.029 0.000 0.927 178 A HN 0.296 nan 8.150 nan 0.000 0.497 179 G N -1.939 106.870 108.800 0.014 0.000 2.176 179 G HA2 -0.088 3.875 3.960 0.006 0.000 0.253 179 G HA3 -0.088 3.875 3.960 0.006 0.000 0.253 179 G C 0.792 175.699 174.900 0.011 0.000 0.979 179 G CA 0.333 45.438 45.100 0.009 0.000 0.641 179 G HN 1.340 nan 8.290 nan 0.000 0.530 180 G N -0.471 108.343 108.800 0.022 0.000 2.531 180 G HA2 0.834 4.797 3.960 0.006 0.000 0.281 180 G HA3 0.834 4.797 3.960 0.006 0.000 0.281 180 G C 0.152 175.069 174.900 0.030 0.000 1.382 180 G CA 0.688 45.807 45.100 0.032 0.000 1.045 180 G HN 1.730 nan 8.290 nan 0.000 0.533 181 S N -2.458 113.264 115.700 0.036 0.000 2.556 181 S HA 0.572 5.046 4.470 0.006 0.000 0.271 181 S C -1.395 173.225 174.600 0.034 0.000 1.135 181 S CA -0.722 57.495 58.200 0.029 0.000 0.858 181 S CB 1.923 65.137 63.200 0.022 0.000 1.114 181 S HN 0.650 nan 8.310 nan 0.000 0.468 182 V N 2.527 122.456 119.914 0.025 0.000 2.328 182 V HA 0.420 4.543 4.120 0.006 0.000 0.278 182 V C -0.522 175.583 176.094 0.018 0.000 1.021 182 V CA -0.341 61.972 62.300 0.022 0.000 0.838 182 V CB 0.835 32.668 31.823 0.017 0.000 0.999 182 V HN 0.924 nan 8.190 nan 0.000 0.447 183 M N 6.564 126.175 119.600 0.018 0.000 2.080 183 M HA 0.420 4.904 4.480 0.006 0.000 0.350 183 M C 0.299 176.606 176.300 0.011 0.000 1.143 183 M CA -0.215 55.093 55.300 0.015 0.000 1.064 183 M CB 0.789 33.399 32.600 0.017 0.000 1.429 183 M HN 0.526 nan 8.290 nan 0.000 0.418 184 I N 0.275 120.850 120.570 0.008 0.000 4.898 184 I HA -0.448 3.726 4.170 0.006 0.000 0.038 184 I C 1.091 177.211 176.117 0.005 0.000 0.635 184 I CA 1.571 62.875 61.300 0.006 0.000 0.263 184 I CB -1.361 36.642 38.000 0.005 0.000 0.350 184 I HN 0.671 nan 8.210 nan 0.000 0.150 185 Q N 1.360 121.162 119.800 0.004 0.000 2.149 185 Q HA 0.339 4.683 4.340 0.006 0.000 0.221 185 Q C -0.283 175.715 176.000 -0.005 0.000 0.807 185 Q CA 0.247 56.050 55.803 0.001 0.000 1.000 185 Q CB 0.697 29.435 28.738 0.000 0.000 1.157 185 Q HN 0.441 nan 8.270 nan 0.000 0.487 186 R N -0.518 119.981 120.500 -0.001 0.000 2.599 186 R HA 0.509 4.853 4.340 0.006 0.000 0.295 186 R C -0.841 175.466 176.300 0.012 0.000 0.963 186 R CA -0.935 55.161 56.100 -0.006 0.000 0.883 186 R CB 2.202 32.498 30.300 -0.006 0.000 1.171 186 R HN -0.130 nan 8.270 nan 0.000 0.450 187 V N 4.716 124.633 119.914 0.006 0.000 2.434 187 V HA -0.106 4.018 4.120 0.006 0.000 0.281 187 V C 0.372 176.538 176.094 0.121 0.000 1.005 187 V CA 0.257 62.592 62.300 0.058 0.000 1.089 187 V CB -0.315 31.531 31.823 0.039 0.000 0.978 187 V HN 0.851 nan 8.190 nan 0.000 0.474 188 N N 4.092 122.849 118.700 0.094 0.000 2.708 188 N HA -0.231 4.512 4.740 0.006 0.000 0.249 188 N C 1.187 176.735 175.510 0.064 0.000 1.097 188 N CA 1.579 54.676 53.050 0.079 0.000 0.710 188 N CB -1.340 37.203 38.487 0.093 0.000 1.032 188 N HN 1.442 nan 8.380 nan 0.000 0.551 189 G N -2.997 105.832 108.800 0.048 0.000 2.162 189 G HA2 -0.364 3.599 3.960 0.006 0.000 0.260 189 G HA3 -0.364 3.599 3.960 0.006 0.000 0.260 189 G C 0.883 175.804 174.900 0.036 0.000 0.976 189 G CA 1.088 46.208 45.100 0.033 0.000 0.655 189 G HN 0.580 nan 8.290 nan 0.000 0.533 190 S N -1.299 114.436 115.700 0.058 0.000 2.979 190 S HA 0.428 4.901 4.470 0.006 0.000 0.243 190 S C 0.420 175.016 174.600 -0.007 0.000 1.036 190 S CA 0.051 58.284 58.200 0.056 0.000 0.846 190 S CB 0.352 63.636 63.200 0.140 0.000 0.806 190 S HN 0.255 nan 8.310 nan 0.000 0.568 191 L N 2.466 123.658 121.223 -0.052 0.000 2.290 191 L HA 0.549 4.892 4.340 0.006 0.000 0.284 191 L C 0.886 177.662 176.870 -0.156 0.000 1.078 191 L CA -0.168 54.546 54.840 -0.209 0.000 0.815 191 L CB 0.884 42.661 42.059 -0.470 0.000 1.162 191 L HN 0.313 nan 8.230 nan 0.000 0.435 192 A N 4.273 126.999 122.820 -0.156 0.000 2.251 192 A HA 0.333 4.657 4.320 0.006 0.000 0.209 192 A C 0.253 177.791 177.584 -0.076 0.000 1.187 192 A CA 0.474 52.456 52.037 -0.091 0.000 0.823 192 A CB -0.304 18.657 19.000 -0.065 0.000 0.846 192 A HN 0.509 nan 8.150 nan 0.000 0.486 193 V N -2.589 117.254 119.914 -0.119 0.000 2.680 193 V HA 0.640 4.763 4.120 0.006 0.000 0.309 193 V C 0.607 176.659 176.094 -0.069 0.000 1.052 193 V CA 0.119 62.389 62.300 -0.051 0.000 0.908 193 V CB 1.453 33.269 31.823 -0.012 0.000 1.001 193 V HN 0.369 nan 8.190 nan 0.000 0.431 194 S N 2.443 118.137 115.700 -0.011 0.000 2.517 194 S HA 0.367 4.840 4.470 0.006 0.000 0.214 194 S C 0.675 175.240 174.600 -0.059 0.000 0.991 194 S CA -0.308 57.870 58.200 -0.037 0.000 0.906 194 S CB -0.102 63.093 63.200 -0.007 0.000 0.789 194 S HN 0.829 nan 8.310 nan 0.000 0.513 195 R N 0.566 121.047 120.500 -0.032 0.000 2.686 195 R HA 0.834 5.178 4.340 0.006 0.000 0.283 195 R C -1.181 175.155 176.300 0.061 0.000 0.978 195 R CA -0.203 55.867 56.100 -0.050 0.000 0.897 195 R CB 2.274 32.431 30.300 -0.239 0.000 1.192 195 R HN 0.308 nan 8.270 nan 0.000 0.457 196 A N 2.213 125.077 122.820 0.073 0.000 2.522 196 A HA 0.420 4.744 4.320 0.006 0.000 0.294 196 A C -1.881 175.745 177.584 0.071 0.000 1.001 196 A CA -0.792 51.319 52.037 0.122 0.000 0.642 196 A CB 0.810 19.906 19.000 0.160 0.000 1.326 196 A HN 0.479 nan 8.150 nan 0.000 0.435 197 L N 1.113 122.369 121.223 0.054 0.000 2.360 197 L HA 0.737 5.081 4.340 0.006 0.000 0.271 197 L C 1.241 177.972 176.870 -0.232 0.000 1.057 197 L CA 0.980 55.807 54.840 -0.022 0.000 0.803 197 L CB 1.340 43.417 42.059 0.029 0.000 1.207 197 L HN 2.180 nan 8.230 nan 0.000 0.445 198 G N 0.300 108.778 108.800 -0.537 0.000 2.527 198 G HA2 -0.221 3.742 3.960 0.006 0.000 0.227 198 G HA3 -0.221 3.742 3.960 0.006 0.000 0.227 198 G C -0.471 173.853 174.900 -0.960 0.000 1.291 198 G CA -0.280 44.210 45.100 -1.017 0.000 0.904 198 G HN 0.753 nan 8.290 nan 0.000 0.577 199 D N -1.248 118.825 120.400 -0.544 0.000 2.708 199 D HA -0.160 4.484 4.640 0.006 0.000 0.236 199 D C 1.081 177.322 176.300 -0.098 0.000 1.146 199 D CA 1.403 55.307 54.000 -0.160 0.000 0.662 199 D CB -1.201 39.568 40.800 -0.050 0.000 1.059 199 D HN 0.502 nan 8.370 nan 0.000 0.428 200 F N 0.492 120.510 119.950 0.114 0.000 2.408 200 F HA -0.099 4.431 4.527 0.006 0.000 0.300 200 F C 2.137 177.982 175.800 0.075 0.000 1.090 200 F CA 0.711 58.759 58.000 0.080 0.000 1.427 200 F CB -0.119 38.901 39.000 0.034 0.000 1.070 200 F HN -0.021 nan 8.300 nan 0.000 0.549 201 D N -1.624 118.905 120.400 0.216 0.000 2.269 201 D HA -0.138 4.506 4.640 0.006 0.000 0.208 201 D C 1.460 177.738 176.300 -0.037 0.000 0.963 201 D CA 1.043 55.079 54.000 0.060 0.000 0.864 201 D CB -0.288 40.498 40.800 -0.023 0.000 0.936 201 D HN 0.319 nan 8.370 nan 0.000 0.505 202 Y N 0.190 120.512 120.300 0.036 0.000 2.457 202 Y HA 0.208 4.762 4.550 0.006 0.000 0.263 202 Y C 0.849 176.765 175.900 0.025 0.000 1.164 202 Y CA 0.283 58.393 58.100 0.016 0.000 1.274 202 Y CB 0.534 38.997 38.460 0.004 0.000 1.097 202 Y HN -0.237 nan 8.280 nan 0.000 0.523 203 K N -0.942 119.568 120.400 0.184 0.000 3.045 203 K HA 0.287 4.611 4.320 0.006 0.000 0.211 203 K C -0.328 176.326 176.600 0.090 0.000 1.141 203 K CA 0.013 56.392 56.287 0.155 0.000 1.036 203 K CB 0.075 32.718 32.500 0.240 0.000 0.851 203 K HN 0.164 nan 8.250 nan 0.000 0.462 204 C N 0.633 119.934 119.300 0.002 0.000 3.125 204 C HA 0.181 4.645 4.460 0.006 0.000 0.284 204 C C 0.670 175.478 174.990 -0.303 0.000 1.386 204 C CA -0.538 58.416 59.018 -0.107 0.000 1.763 204 C CB -0.240 27.432 27.740 -0.114 0.000 2.377 204 C HN 0.156 nan 8.230 nan 0.000 0.620 205 V N 3.658 123.471 119.914 -0.170 0.000 2.450 205 V HA 0.055 4.178 4.120 0.006 0.000 0.281 205 V C 0.375 176.390 176.094 -0.132 0.000 1.019 205 V CA 0.568 62.763 62.300 -0.174 0.000 1.062 205 V CB -0.460 31.332 31.823 -0.051 0.000 0.979 205 V HN 0.506 nan 8.190 nan 0.000 0.477 206 H N 3.804 122.885 119.070 0.018 0.000 2.683 206 H HA 0.369 4.928 4.556 0.006 0.000 0.339 206 H C 1.296 176.633 175.328 0.015 0.000 1.081 206 H CA 0.524 56.581 56.048 0.014 0.000 1.432 206 H CB 1.084 30.851 29.762 0.009 0.000 1.462 206 H HN 0.925 nan 8.280 nan 0.000 0.557 207 G N 2.125 111.008 108.800 0.138 0.000 2.175 207 G HA2 -0.208 3.755 3.960 0.006 0.000 0.244 207 G HA3 -0.208 3.755 3.960 0.006 0.000 0.244 207 G C 0.103 175.037 174.900 0.056 0.000 0.982 207 G CA -0.249 44.899 45.100 0.079 0.000 0.641 207 G HN 0.440 nan 8.290 nan 0.000 0.527 208 K N 0.417 120.851 120.400 0.056 0.000 2.371 208 K HA 0.676 4.999 4.320 0.006 0.000 0.251 208 K C 0.796 177.424 176.600 0.045 0.000 0.934 208 K CA -0.016 56.296 56.287 0.042 0.000 0.798 208 K CB 1.611 34.131 32.500 0.033 0.000 1.204 208 K HN 0.366 nan 8.250 nan 0.000 0.427 209 G N 1.629 110.453 108.800 0.040 0.000 2.653 209 G HA2 0.175 4.138 3.960 0.006 0.000 0.265 209 G HA3 0.175 4.138 3.960 0.006 0.000 0.265 209 G C -1.684 173.245 174.900 0.049 0.000 1.237 209 G CA -0.954 44.171 45.100 0.042 0.000 0.946 209 G HN 0.245 nan 8.290 nan 0.000 0.522 210 P HA -0.056 nan 4.420 nan 0.000 0.218 210 P C 1.766 179.103 177.300 0.063 0.000 1.148 210 P CA 1.974 65.115 63.100 0.069 0.000 0.822 210 P CB 0.121 31.865 31.700 0.074 0.000 0.784 211 T N -4.421 110.160 114.554 0.046 0.000 3.206 211 T HA 0.210 4.563 4.350 0.006 0.000 0.253 211 T C 0.700 175.413 174.700 0.021 0.000 1.042 211 T CA -0.023 62.095 62.100 0.029 0.000 0.931 211 T CB -0.560 68.320 68.868 0.019 0.000 1.029 211 T HN 0.142 nan 8.240 nan 0.000 0.564 212 E N 0.460 120.678 120.200 0.030 0.000 2.758 212 E HA 0.162 4.516 4.350 0.006 0.000 0.215 212 E C 0.186 176.805 176.600 0.032 0.000 0.985 212 E CA -0.430 55.985 56.400 0.026 0.000 1.102 212 E CB 0.498 30.213 29.700 0.026 0.000 1.042 212 E HN 0.397 nan 8.360 nan 0.000 0.480 213 Q N 0.357 120.181 119.800 0.041 0.000 2.272 213 Q HA 0.225 4.569 4.340 0.006 0.000 0.192 213 Q C 1.627 177.662 176.000 0.059 0.000 1.059 213 Q CA -0.097 55.738 55.803 0.053 0.000 1.084 213 Q CB 0.892 29.675 28.738 0.075 0.000 1.139 213 Q HN 0.182 nan 8.270 nan 0.000 0.593 214 L N -0.331 120.947 121.223 0.092 0.000 2.017 214 L HA -0.079 4.264 4.340 0.006 0.000 0.208 214 L C 0.751 177.666 176.870 0.076 0.000 1.073 214 L CA 0.972 55.884 54.840 0.119 0.000 0.745 214 L CB -0.131 42.077 42.059 0.248 0.000 0.894 214 L HN 0.152 nan 8.230 nan 0.000 0.432 215 V N -0.638 119.320 119.914 0.074 0.000 2.459 215 V HA 0.278 4.401 4.120 0.006 0.000 0.295 215 V C -0.105 175.997 176.094 0.013 0.000 1.029 215 V CA -0.434 61.861 62.300 -0.007 0.000 0.874 215 V CB 1.730 33.510 31.823 -0.072 0.000 0.985 215 V HN 0.134 nan 8.190 nan 0.000 0.438 216 S N 5.749 121.438 115.700 -0.018 0.000 2.475 216 S HA 0.570 5.044 4.470 0.006 0.000 0.298 216 S C -1.839 172.762 174.600 0.001 0.000 1.119 216 S CA -1.566 56.628 58.200 -0.011 0.000 1.085 216 S CB 1.981 65.150 63.200 -0.052 0.000 1.028 216 S HN 0.650 nan 8.310 nan 0.000 0.489 217 P HA 0.133 nan 4.420 nan 0.000 0.255 217 P C -0.076 177.298 177.300 0.123 0.000 1.248 217 P CA 0.016 63.198 63.100 0.136 0.000 0.807 217 P CB 0.044 31.848 31.700 0.174 0.000 1.150 218 E N 2.731 122.932 120.200 0.001 0.000 2.290 218 E HA 0.174 4.528 4.350 0.006 0.000 0.277 218 E C -2.011 174.470 176.600 -0.198 0.000 1.035 218 E CA -2.196 54.160 56.400 -0.074 0.000 0.873 218 E CB 0.820 30.484 29.700 -0.060 0.000 1.029 218 E HN 0.178 nan 8.360 nan 0.000 0.419 219 P HA 0.190 nan 4.420 nan 0.000 0.285 219 P C -1.165 176.037 177.300 -0.163 0.000 1.269 219 P CA -0.466 62.378 63.100 -0.426 0.000 0.844 219 P CB 1.205 32.241 31.700 -1.108 0.000 1.094 220 E N 0.533 120.722 120.200 -0.019 0.000 2.158 220 E HA 0.446 4.799 4.350 0.006 0.000 0.271 220 E C -1.304 175.256 176.600 -0.066 0.000 0.911 220 E CA -0.881 55.512 56.400 -0.012 0.000 0.767 220 E CB 1.295 31.077 29.700 0.137 0.000 1.120 220 E HN 0.123 nan 8.360 nan 0.000 0.405 221 V N 4.328 124.114 119.914 -0.213 0.000 2.540 221 V HA 0.368 4.492 4.120 0.006 0.000 0.302 221 V C -1.145 174.748 176.094 -0.336 0.000 1.035 221 V CA -0.767 61.467 62.300 -0.110 0.000 0.873 221 V CB 1.736 33.560 31.823 0.002 0.000 0.992 221 V HN 0.733 nan 8.190 nan 0.000 0.428 222 H N 1.548 120.704 119.070 0.143 0.000 2.744 222 H HA 0.424 4.984 4.556 0.006 0.000 0.339 222 H C -0.944 174.378 175.328 -0.010 0.000 1.004 222 H CA -0.598 55.453 56.048 0.005 0.000 1.257 222 H CB 1.616 31.265 29.762 -0.189 0.000 1.552 222 H HN 0.690 nan 8.280 nan 0.000 0.522 223 D N 3.555 124.011 120.400 0.094 0.000 2.295 223 D HA 0.223 4.867 4.640 0.006 0.000 0.248 223 D C -0.580 175.651 176.300 -0.114 0.000 1.154 223 D CA -0.198 53.765 54.000 -0.063 0.000 0.857 223 D CB 0.581 41.355 40.800 -0.042 0.000 1.117 223 D HN 0.441 nan 8.370 nan 0.000 0.468 224 I N 3.223 123.707 120.570 -0.144 0.000 2.410 224 I HA 0.188 4.362 4.170 0.006 0.000 0.286 224 I C 0.278 176.381 176.117 -0.024 0.000 1.009 224 I CA -0.888 60.369 61.300 -0.071 0.000 1.111 224 I CB 1.724 39.678 38.000 -0.076 0.000 1.262 224 I HN 0.285 nan 8.210 nan 0.000 0.443 225 E N 6.165 126.383 120.200 0.030 0.000 2.376 225 E HA 0.190 4.544 4.350 0.006 0.000 0.266 225 E C -0.286 176.191 176.600 -0.204 0.000 1.009 225 E CA -0.325 56.032 56.400 -0.072 0.000 0.902 225 E CB 0.890 30.553 29.700 -0.061 0.000 0.972 225 E HN 0.409 nan 8.360 nan 0.000 0.439 226 R N 1.220 121.537 120.500 -0.305 0.000 2.738 226 R HA 0.144 4.488 4.340 0.006 0.000 0.268 226 R C 0.046 176.166 176.300 -0.299 0.000 1.062 226 R CA 0.067 55.971 56.100 -0.326 0.000 1.158 226 R CB 0.711 30.814 30.300 -0.327 0.000 1.046 226 R HN 0.341 nan 8.270 nan 0.000 0.493 227 S N 0.699 116.195 115.700 -0.340 0.000 2.746 227 S HA 0.060 4.534 4.470 0.006 0.000 0.273 227 S C 0.587 175.025 174.600 -0.271 0.000 1.172 227 S CA -0.756 57.283 58.200 -0.269 0.000 1.116 227 S CB 1.280 64.319 63.200 -0.268 0.000 1.057 227 S HN 0.713 nan 8.310 nan 0.000 0.483 228 E N 3.649 123.730 120.200 -0.197 0.000 2.097 228 E HA -0.188 4.166 4.350 0.006 0.000 0.196 228 E C 1.308 177.840 176.600 -0.113 0.000 1.000 228 E CA 2.037 58.351 56.400 -0.143 0.000 0.804 228 E CB -0.045 29.602 29.700 -0.087 0.000 0.740 228 E HN 0.673 nan 8.360 nan 0.000 0.454 229 E N 0.236 120.373 120.200 -0.105 0.000 2.107 229 E HA -0.114 4.240 4.350 0.006 0.000 0.191 229 E C 1.336 177.884 176.600 -0.088 0.000 0.982 229 E CA 1.277 57.630 56.400 -0.078 0.000 0.809 229 E CB -0.119 29.541 29.700 -0.066 0.000 0.756 229 E HN 0.438 nan 8.360 nan 0.000 0.459 230 D N 0.326 120.645 120.400 -0.134 0.000 2.388 230 D HA -0.001 4.643 4.640 0.006 0.000 0.208 230 D C -0.217 175.971 176.300 -0.186 0.000 1.035 230 D CA 0.049 53.964 54.000 -0.143 0.000 0.875 230 D CB 0.185 40.892 40.800 -0.154 0.000 0.984 230 D HN 0.004 nan 8.370 nan 0.000 0.508 231 D N 1.536 121.768 120.400 -0.280 0.000 2.417 231 D HA 0.052 4.696 4.640 0.006 0.000 0.250 231 D C 1.232 177.469 176.300 -0.105 0.000 1.166 231 D CA 0.421 54.198 54.000 -0.371 0.000 0.881 231 D CB 1.503 41.748 40.800 -0.926 0.000 1.164 231 D HN 0.147 nan 8.370 nan 0.000 0.467 232 Q N 1.639 121.440 119.800 0.001 0.000 2.525 232 Q HA 0.190 4.533 4.340 0.006 0.000 0.203 232 Q C 0.022 176.261 176.000 0.398 0.000 0.947 232 Q CA 0.340 56.226 55.803 0.139 0.000 0.881 232 Q CB 0.580 29.283 28.738 -0.059 0.000 1.049 232 Q HN 0.584 nan 8.270 nan 0.000 0.600 233 F N -1.428 118.693 119.950 0.285 0.000 2.713 233 F HA 0.629 5.159 4.527 0.006 0.000 0.311 233 F C -1.370 174.570 175.800 0.232 0.000 1.141 233 F CA -1.409 56.710 58.000 0.199 0.000 0.939 233 F CB 1.016 40.058 39.000 0.070 0.000 1.325 233 F HN -0.213 nan 8.300 nan 0.000 0.453 234 I N 2.478 123.285 120.570 0.395 0.000 2.569 234 I HA 0.555 4.729 4.170 0.006 0.000 0.296 234 I C -0.977 175.330 176.117 0.317 0.000 1.028 234 I CA -0.916 60.597 61.300 0.355 0.000 1.082 234 I CB 2.307 40.423 38.000 0.193 0.000 1.264 234 I HN 0.532 nan 8.210 nan 0.000 0.429 235 I N 6.486 127.289 120.570 0.389 0.000 2.447 235 I HA 0.418 4.592 4.170 0.006 0.000 0.287 235 I C -0.972 175.370 176.117 0.376 0.000 1.023 235 I CA -0.494 60.998 61.300 0.321 0.000 1.083 235 I CB 1.848 40.083 38.000 0.391 0.000 1.245 235 I HN 0.257 nan 8.210 nan 0.000 0.434 236 L N 6.214 127.574 121.223 0.228 0.000 2.333 236 L HA 0.910 5.254 4.340 0.006 0.000 0.280 236 L C -0.278 176.698 176.870 0.175 0.000 1.004 236 L CA -0.454 54.539 54.840 0.255 0.000 0.820 236 L CB 1.868 43.991 42.059 0.107 0.000 1.247 236 L HN 0.713 nan 8.230 nan 0.000 0.416 237 A N 1.599 124.589 122.820 0.284 0.000 2.594 237 A HA 0.683 5.007 4.320 0.006 0.000 0.295 237 A C -0.533 177.163 177.584 0.186 0.000 1.071 237 A CA -0.696 51.356 52.037 0.026 0.000 0.685 237 A CB 1.262 19.973 19.000 -0.482 0.000 1.285 237 A HN 0.864 nan 8.150 nan 0.000 0.405 238 C N 0.537 119.879 119.300 0.070 0.000 2.500 238 C HA 0.600 5.064 4.460 0.006 0.000 0.367 238 C C 1.432 176.529 174.990 0.180 0.000 1.283 238 C CA 0.305 59.420 59.018 0.162 0.000 2.456 238 C CB 0.425 28.232 27.740 0.112 0.000 2.457 238 C HN 0.961 nan 8.230 nan 0.000 0.632 239 D N 0.564 121.121 120.400 0.261 0.000 2.357 239 D HA -0.038 4.605 4.640 0.006 0.000 0.216 239 D C 1.824 178.204 176.300 0.134 0.000 0.973 239 D CA 1.543 55.700 54.000 0.261 0.000 0.912 239 D CB -0.906 40.015 40.800 0.201 0.000 0.900 239 D HN 0.889 nan 8.370 nan 0.000 0.501 240 G N 0.254 109.097 108.800 0.073 0.000 2.443 240 G HA2 -0.134 3.830 3.960 0.006 0.000 0.219 240 G HA3 -0.134 3.830 3.960 0.006 0.000 0.219 240 G C 1.487 176.368 174.900 -0.031 0.000 1.131 240 G CA 0.500 45.623 45.100 0.040 0.000 0.775 240 G HN 0.248 nan 8.290 nan 0.000 0.547 241 I N -0.612 119.875 120.570 -0.139 0.000 2.364 241 I HA 0.076 4.249 4.170 0.006 0.000 0.241 241 I C 2.431 178.415 176.117 -0.221 0.000 1.082 241 I CA 0.373 61.494 61.300 -0.298 0.000 1.401 241 I CB -1.367 36.262 38.000 -0.618 0.000 1.126 241 I HN 0.314 nan 8.210 nan 0.000 0.429 242 W N 1.674 122.983 121.300 0.015 0.000 2.364 242 W HA -0.201 4.463 4.660 0.006 0.000 0.281 242 W C 2.058 178.571 176.519 -0.010 0.000 1.219 242 W CA 0.322 57.665 57.345 -0.002 0.000 1.220 242 W CB -0.556 28.905 29.460 0.002 0.000 1.127 242 W HN 0.155 nan 8.180 nan 0.000 0.556 243 D N -0.452 120.060 120.400 0.188 0.000 2.221 243 D HA -0.136 4.508 4.640 0.006 0.000 0.204 243 D C 1.942 178.284 176.300 0.069 0.000 0.982 243 D CA 1.192 55.260 54.000 0.113 0.000 0.857 243 D CB -0.154 40.695 40.800 0.082 0.000 0.934 243 D HN 0.109 nan 8.370 nan 0.000 0.475 244 V N -0.809 119.133 119.914 0.047 0.000 3.556 244 V HA 0.254 4.378 4.120 0.006 0.000 0.287 244 V C -0.164 175.931 176.094 0.001 0.000 1.422 244 V CA 0.113 62.421 62.300 0.012 0.000 1.038 244 V CB 0.367 32.183 31.823 -0.011 0.000 0.850 244 V HN -0.024 nan 8.190 nan 0.000 0.437 245 M N 0.219 119.839 119.600 0.033 0.000 2.267 245 M HA 0.527 5.010 4.480 0.006 0.000 0.289 245 M C 0.284 176.680 176.300 0.160 0.000 1.043 245 M CA -0.222 55.102 55.300 0.040 0.000 0.928 245 M CB 1.945 34.527 32.600 -0.029 0.000 1.613 245 M HN 0.187 nan 8.290 nan 0.000 0.450 246 G N 1.263 110.128 108.800 0.107 0.000 2.616 246 G HA2 0.153 4.117 3.960 0.006 0.000 0.268 246 G HA3 0.153 4.117 3.960 0.006 0.000 0.268 246 G C 0.533 175.526 174.900 0.156 0.000 1.213 246 G CA -0.393 44.762 45.100 0.092 0.000 0.926 246 G HN 0.767 nan 8.290 nan 0.000 0.523 247 N N -0.187 118.504 118.700 -0.014 0.000 2.025 247 N HA -0.130 4.613 4.740 0.006 0.000 0.194 247 N C 1.978 177.525 175.510 0.061 0.000 1.044 247 N CA 1.504 54.530 53.050 -0.039 0.000 0.851 247 N CB -0.239 37.997 38.487 -0.420 0.000 1.036 247 N HN 0.633 nan 8.380 nan 0.000 0.422 248 E N 1.095 121.293 120.200 -0.003 0.000 2.152 248 E HA -0.047 4.306 4.350 0.006 0.000 0.192 248 E C 1.608 178.262 176.600 0.091 0.000 0.983 248 E CA 0.867 57.292 56.400 0.041 0.000 0.818 248 E CB -0.004 29.697 29.700 0.002 0.000 0.758 248 E HN 0.394 nan 8.360 nan 0.000 0.467 249 E N -0.375 119.874 120.200 0.083 0.000 2.031 249 E HA -0.189 4.164 4.350 0.006 0.000 0.193 249 E C 1.951 178.648 176.600 0.162 0.000 0.994 249 E CA 1.098 57.555 56.400 0.094 0.000 0.800 249 E CB -0.164 29.567 29.700 0.052 0.000 0.752 249 E HN 0.185 nan 8.360 nan 0.000 0.447 250 L N 0.924 122.260 121.223 0.188 0.000 2.017 250 L HA -0.161 4.183 4.340 0.006 0.000 0.208 250 L C 2.461 179.501 176.870 0.283 0.000 1.073 250 L CA 1.563 56.543 54.840 0.233 0.000 0.745 250 L CB -0.777 41.406 42.059 0.205 0.000 0.894 250 L HN 0.252 nan 8.230 nan 0.000 0.432 251 C N -0.030 119.446 119.300 0.293 0.000 2.393 251 C HA -0.207 4.257 4.460 0.006 0.000 0.276 251 C C 2.518 177.694 174.990 0.310 0.000 1.215 251 C CA 1.416 60.649 59.018 0.358 0.000 1.743 251 C CB -1.064 26.832 27.740 0.260 0.000 2.044 251 C HN 0.643 nan 8.230 nan 0.000 0.464 252 D N -0.611 119.923 120.400 0.222 0.000 2.123 252 D HA -0.114 4.530 4.640 0.006 0.000 0.196 252 D C 1.795 178.204 176.300 0.181 0.000 0.992 252 D CA 1.215 55.323 54.000 0.179 0.000 0.833 252 D CB -0.627 40.258 40.800 0.141 0.000 0.954 252 D HN 0.580 nan 8.370 nan 0.000 0.455 253 F N 1.286 121.266 119.950 0.051 0.000 2.075 253 F HA -0.177 4.353 4.527 0.006 0.000 0.297 253 F C 2.206 177.992 175.800 -0.023 0.000 1.113 253 F CA 0.904 58.910 58.000 0.010 0.000 1.218 253 F CB -0.576 38.422 39.000 -0.003 0.000 0.984 253 F HN -0.207 nan 8.300 nan 0.000 0.472 254 V N 1.150 120.957 119.914 -0.179 0.000 2.332 254 V HA -0.306 3.818 4.120 0.006 0.000 0.248 254 V C 2.666 178.531 176.094 -0.383 0.000 1.055 254 V CA 2.238 64.294 62.300 -0.406 0.000 1.038 254 V CB -0.768 30.828 31.823 -0.378 0.000 0.651 254 V HN 0.333 nan 8.190 nan 0.000 0.450 255 R N 0.667 121.084 120.500 -0.138 0.000 2.080 255 R HA -0.207 4.136 4.340 0.006 0.000 0.236 255 R C 2.661 178.900 176.300 -0.102 0.000 1.137 255 R CA 2.142 58.225 56.100 -0.027 0.000 0.943 255 R CB -0.467 29.922 30.300 0.149 0.000 0.846 255 R HN 0.669 nan 8.270 nan 0.000 0.431 256 S N 0.274 115.906 115.700 -0.113 0.000 2.383 256 S HA -0.138 4.335 4.470 0.006 0.000 0.229 256 S C 1.897 176.376 174.600 -0.201 0.000 1.030 256 S CA 0.891 59.020 58.200 -0.119 0.000 1.002 256 S CB -0.281 62.881 63.200 -0.064 0.000 0.829 256 S HN 0.325 nan 8.310 nan 0.000 0.467 257 R N 1.100 121.382 120.500 -0.364 0.000 2.119 257 R HA 0.291 4.634 4.340 0.006 0.000 0.222 257 R C 2.334 178.487 176.300 -0.245 0.000 1.088 257 R CA 0.704 56.591 56.100 -0.356 0.000 0.984 257 R CB -1.198 28.776 30.300 -0.543 0.000 0.884 257 R HN 0.470 nan 8.270 nan 0.000 0.447 258 L N 0.758 121.835 121.223 -0.243 0.000 2.156 258 L HA -0.080 4.264 4.340 0.006 0.000 0.208 258 L C 1.884 178.689 176.870 -0.108 0.000 1.095 258 L CA 1.126 55.858 54.840 -0.181 0.000 0.770 258 L CB -0.285 41.655 42.059 -0.199 0.000 0.914 258 L HN 0.175 nan 8.230 nan 0.000 0.439 259 E N -0.714 119.432 120.200 -0.090 0.000 2.409 259 E HA -0.132 4.221 4.350 0.006 0.000 0.198 259 E C 1.919 178.486 176.600 -0.055 0.000 1.024 259 E CA 0.582 56.950 56.400 -0.053 0.000 0.861 259 E CB 0.257 29.934 29.700 -0.038 0.000 0.788 259 E HN 0.307 nan 8.360 nan 0.000 0.521 260 V N -0.079 119.789 119.914 -0.077 0.000 3.212 260 V HA 0.043 4.167 4.120 0.006 0.000 0.244 260 V C 0.523 176.578 176.094 -0.065 0.000 1.151 260 V CA 0.845 63.106 62.300 -0.065 0.000 1.119 260 V CB 1.080 32.861 31.823 -0.069 0.000 0.838 260 V HN 0.089 nan 8.190 nan 0.000 0.470 261 T N -0.030 114.473 114.554 -0.084 0.000 2.868 261 T HA 0.352 4.706 4.350 0.006 0.000 0.306 261 T C -0.359 174.289 174.700 -0.086 0.000 1.224 261 T CA -0.139 61.915 62.100 -0.078 0.000 1.012 261 T CB 2.058 70.877 68.868 -0.082 0.000 1.221 261 T HN 0.329 nan 8.240 nan 0.000 0.499 262 D N -0.905 119.451 120.400 -0.073 0.000 2.431 262 D HA 0.062 4.705 4.640 0.006 0.000 0.213 262 D C -0.068 176.183 176.300 -0.082 0.000 1.130 262 D CA -0.192 53.763 54.000 -0.074 0.000 0.834 262 D CB 0.206 40.974 40.800 -0.054 0.000 0.985 262 D HN 0.361 nan 8.370 nan 0.000 0.504 263 D N 1.392 121.742 120.400 -0.083 0.000 2.402 263 D HA 0.064 4.707 4.640 0.006 0.000 0.235 263 D C 1.420 177.660 176.300 -0.100 0.000 1.226 263 D CA -0.245 53.705 54.000 -0.083 0.000 0.918 263 D CB 0.645 41.403 40.800 -0.070 0.000 1.043 263 D HN 0.084 nan 8.370 nan 0.000 0.506 264 L N 2.623 123.779 121.223 -0.110 0.000 2.201 264 L HA -0.097 4.247 4.340 0.006 0.000 0.212 264 L C 2.025 178.832 176.870 -0.104 0.000 1.105 264 L CA 0.780 55.548 54.840 -0.120 0.000 0.775 264 L CB -0.166 41.819 42.059 -0.124 0.000 0.913 264 L HN 0.412 nan 8.230 nan 0.000 0.440 265 E N 0.397 120.541 120.200 -0.093 0.000 2.106 265 E HA -0.226 4.127 4.350 0.006 0.000 0.192 265 E C 2.136 178.695 176.600 -0.068 0.000 0.984 265 E CA 0.832 57.189 56.400 -0.073 0.000 0.806 265 E CB 0.051 29.712 29.700 -0.065 0.000 0.750 265 E HN 0.359 nan 8.360 nan 0.000 0.458 266 K N 1.071 121.428 120.400 -0.071 0.000 2.097 266 K HA -0.106 4.217 4.320 0.006 0.000 0.205 266 K C 2.070 178.625 176.600 -0.075 0.000 1.050 266 K CA 0.838 57.086 56.287 -0.064 0.000 0.938 266 K CB 0.132 32.595 32.500 -0.061 0.000 0.718 266 K HN -0.050 nan 8.250 nan 0.000 0.442 267 V N 1.060 120.910 119.914 -0.107 0.000 2.343 267 V HA -0.322 3.802 4.120 0.006 0.000 0.247 267 V C 2.490 178.518 176.094 -0.111 0.000 1.051 267 V CA 1.691 63.904 62.300 -0.146 0.000 1.036 267 V CB -0.492 31.211 31.823 -0.201 0.000 0.654 267 V HN 0.508 nan 8.190 nan 0.000 0.451 268 C N 0.285 119.529 119.300 -0.093 0.000 2.446 268 C HA -0.108 4.355 4.460 0.006 0.000 0.277 268 C C 2.693 177.652 174.990 -0.051 0.000 1.275 268 C CA 0.916 59.891 59.018 -0.073 0.000 1.727 268 C CB -1.403 26.294 27.740 -0.071 0.000 2.010 268 C HN 0.625 nan 8.230 nan 0.000 0.486 269 N N 0.984 119.656 118.700 -0.046 0.000 2.166 269 N HA -0.117 4.627 4.740 0.006 0.000 0.186 269 N C 1.624 177.121 175.510 -0.023 0.000 1.019 269 N CA 1.191 54.218 53.050 -0.039 0.000 0.856 269 N CB -0.502 37.963 38.487 -0.036 0.000 0.993 269 N HN 0.634 nan 8.380 nan 0.000 0.426 270 E N 0.122 120.326 120.200 0.006 0.000 2.106 270 E HA -0.071 4.283 4.350 0.006 0.000 0.192 270 E C 1.867 178.565 176.600 0.164 0.000 0.984 270 E CA 0.624 57.075 56.400 0.085 0.000 0.806 270 E CB 0.120 29.872 29.700 0.088 0.000 0.750 270 E HN 0.081 nan 8.360 nan 0.000 0.458 271 V N 0.753 120.751 119.914 0.140 0.000 2.307 271 V HA -0.215 3.909 4.120 0.006 0.000 0.245 271 V C 2.313 178.385 176.094 -0.038 0.000 1.045 271 V CA 1.194 63.576 62.300 0.137 0.000 1.024 271 V CB -0.264 31.589 31.823 0.050 0.000 0.651 271 V HN 0.126 nan 8.190 nan 0.000 0.449 272 V N 0.211 120.083 119.914 -0.070 0.000 2.295 272 V HA -0.261 3.862 4.120 0.006 0.000 0.246 272 V C 2.287 178.267 176.094 -0.190 0.000 1.049 272 V CA 2.288 64.519 62.300 -0.115 0.000 1.024 272 V CB -0.659 31.110 31.823 -0.089 0.000 0.648 272 V HN 0.554 nan 8.190 nan 0.000 0.447 273 D N -0.419 119.848 120.400 -0.223 0.000 2.144 273 D HA -0.117 4.527 4.640 0.006 0.000 0.200 273 D C 2.283 178.246 176.300 -0.561 0.000 0.978 273 D CA 1.639 55.349 54.000 -0.482 0.000 0.833 273 D CB -0.329 40.267 40.800 -0.340 0.000 0.961 273 D HN 0.384 nan 8.370 nan 0.000 0.470 274 T N -0.089 114.329 114.554 -0.228 0.000 2.746 274 T HA -0.132 4.222 4.350 0.006 0.000 0.267 274 T C 2.188 176.784 174.700 -0.174 0.000 1.039 274 T CA 0.857 62.860 62.100 -0.162 0.000 1.142 274 T CB -0.371 68.332 68.868 -0.274 0.000 0.866 274 T HN 0.241 nan 8.240 nan 0.000 0.444 275 C N 1.196 120.385 119.300 -0.186 0.000 2.435 275 C HA 0.146 4.609 4.460 0.006 0.000 0.279 275 C C 2.592 177.524 174.990 -0.097 0.000 1.321 275 C CA -0.102 58.836 59.018 -0.133 0.000 1.752 275 C CB -1.226 26.435 27.740 -0.132 0.000 1.959 275 C HN 0.484 nan 8.230 nan 0.000 0.500 276 L N 0.182 121.300 121.223 -0.175 0.000 2.056 276 L HA -0.095 4.248 4.340 0.006 0.000 0.207 276 L C 2.251 179.127 176.870 0.009 0.000 1.078 276 L CA 2.267 57.042 54.840 -0.109 0.000 0.749 276 L CB -1.139 40.755 42.059 -0.276 0.000 0.901 276 L HN 0.296 nan 8.230 nan 0.000 0.433 277 Y N 0.630 120.938 120.300 0.014 0.000 2.421 277 Y HA -0.113 4.440 4.550 0.006 0.000 0.292 277 Y C 2.483 178.371 175.900 -0.019 0.000 1.136 277 Y CA 0.610 58.710 58.100 0.001 0.000 1.255 277 Y CB -0.605 37.842 38.460 -0.023 0.000 0.991 277 Y HN 0.231 nan 8.280 nan 0.000 0.552 278 K N -0.816 119.635 120.400 0.085 0.000 2.487 278 K HA 0.195 4.518 4.320 0.006 0.000 0.192 278 K C 1.252 177.863 176.600 0.018 0.000 1.027 278 K CA 0.642 56.944 56.287 0.024 0.000 1.054 278 K CB 0.023 32.506 32.500 -0.029 0.000 0.824 278 K HN 0.383 nan 8.250 nan 0.000 0.510 279 G N 0.886 109.712 108.800 0.045 0.000 2.168 279 G HA2 -0.226 3.738 3.960 0.006 0.000 0.197 279 G HA3 -0.226 3.738 3.960 0.006 0.000 0.197 279 G C 0.005 174.907 174.900 0.004 0.000 0.997 279 G CA -0.005 45.102 45.100 0.012 0.000 0.658 279 G HN 0.237 nan 8.290 nan 0.000 0.513 280 S N 0.040 115.762 115.700 0.037 0.000 2.510 280 S HA 0.523 4.997 4.470 0.006 0.000 0.279 280 S C 1.210 175.891 174.600 0.134 0.000 1.284 280 S CA 0.064 58.298 58.200 0.056 0.000 1.059 280 S CB 0.371 63.594 63.200 0.038 0.000 0.901 280 S HN 0.411 nan 8.310 nan 0.000 0.491 281 R N 2.705 123.278 120.500 0.123 0.000 2.700 281 R HA 0.278 4.621 4.340 0.006 0.000 0.377 281 R C -0.806 175.714 176.300 0.367 0.000 1.130 281 R CA -0.356 55.873 56.100 0.213 0.000 1.055 281 R CB 0.351 30.540 30.300 -0.184 0.000 1.387 281 R HN 0.534 nan 8.270 nan 0.000 0.580 282 D N -0.031 120.521 120.400 0.253 0.000 2.450 282 D HA 0.190 4.833 4.640 0.006 0.000 0.238 282 D C -0.611 175.786 176.300 0.162 0.000 1.020 282 D CA -0.791 53.333 54.000 0.207 0.000 1.010 282 D CB 1.103 41.990 40.800 0.146 0.000 1.342 282 D HN -0.040 nan 8.370 nan 0.000 0.530 283 N N 0.321 119.099 118.700 0.131 0.000 2.441 283 N HA 0.255 4.998 4.740 0.006 0.000 0.251 283 N C -0.407 175.146 175.510 0.071 0.000 1.242 283 N CA 0.303 53.411 53.050 0.097 0.000 0.898 283 N CB 0.691 39.230 38.487 0.088 0.000 1.100 283 N HN 0.279 nan 8.380 nan 0.000 0.443 284 M N 1.233 120.860 119.600 0.045 0.000 2.327 284 M HA 0.325 4.808 4.480 0.006 0.000 0.298 284 M C -1.203 175.100 176.300 0.005 0.000 1.065 284 M CA -0.451 54.853 55.300 0.008 0.000 0.916 284 M CB 2.081 34.666 32.600 -0.025 0.000 1.630 284 M HN 0.377 nan 8.290 nan 0.000 0.442 285 S N 2.030 117.724 115.700 -0.011 0.000 2.575 285 S HA 0.829 5.302 4.470 0.006 0.000 0.278 285 S C -1.064 173.502 174.600 -0.057 0.000 1.139 285 S CA -0.797 57.399 58.200 -0.008 0.000 0.954 285 S CB 2.182 65.414 63.200 0.054 0.000 1.054 285 S HN 0.478 nan 8.310 nan 0.000 0.483 286 V N 2.950 122.817 119.914 -0.077 0.000 2.841 286 V HA 0.641 4.764 4.120 0.006 0.000 0.310 286 V C -0.944 175.100 176.094 -0.083 0.000 1.090 286 V CA -0.704 61.540 62.300 -0.093 0.000 0.930 286 V CB 1.823 33.578 31.823 -0.115 0.000 1.014 286 V HN 0.851 nan 8.190 nan 0.000 0.425 287 I N 4.211 124.742 120.570 -0.064 0.000 2.447 287 I HA 0.458 4.632 4.170 0.006 0.000 0.287 287 I C -1.002 175.066 176.117 -0.081 0.000 1.023 287 I CA -0.474 60.781 61.300 -0.075 0.000 1.083 287 I CB 2.138 40.085 38.000 -0.088 0.000 1.245 287 I HN 0.396 nan 8.210 nan 0.000 0.434 288 L N 7.650 128.821 121.223 -0.087 0.000 2.298 288 L HA 0.582 4.926 4.340 0.006 0.000 0.284 288 L C -1.182 175.598 176.870 -0.151 0.000 1.013 288 L CA -0.661 54.120 54.840 -0.098 0.000 0.824 288 L CB 1.464 43.448 42.059 -0.125 0.000 1.221 288 L HN 0.537 nan 8.230 nan 0.000 0.418 289 I N 4.414 124.852 120.570 -0.221 0.000 2.382 289 I HA 0.290 4.464 4.170 0.006 0.000 0.286 289 I C -0.206 175.742 176.117 -0.281 0.000 1.002 289 I CA -0.065 61.001 61.300 -0.389 0.000 1.135 289 I CB 1.434 38.969 38.000 -0.776 0.000 1.288 289 I HN 0.471 nan 8.210 nan 0.000 0.448 290 C N 5.771 124.941 119.300 -0.216 0.000 2.365 290 C HA 0.588 5.051 4.460 0.006 0.000 0.351 290 C C 0.146 175.013 174.990 -0.206 0.000 1.240 290 C CA -0.486 58.478 59.018 -0.091 0.000 2.062 290 C CB 0.198 27.930 27.740 -0.014 0.000 2.387 290 C HN 0.486 nan 8.230 nan 0.000 0.537 291 F N 2.123 122.116 119.950 0.072 0.000 2.457 291 F HA 0.399 4.929 4.527 0.005 0.000 0.330 291 F C -1.132 174.689 175.800 0.035 0.000 1.069 291 F CA -1.816 56.207 58.000 0.039 0.000 1.009 291 F CB 0.116 39.127 39.000 0.018 0.000 1.276 291 F HN 0.384 nan 8.300 nan 0.000 0.492 292 P HA -0.210 nan 4.420 nan 0.000 0.218 292 P C 0.146 177.509 177.300 0.105 0.000 1.154 292 P CA 1.717 64.895 63.100 0.130 0.000 0.872 292 P CB 0.083 31.843 31.700 0.100 0.000 0.790 293 N N -1.323 117.445 118.700 0.114 0.000 2.378 293 N HA 0.266 5.010 4.740 0.006 0.000 0.243 293 N C -0.055 175.522 175.510 0.111 0.000 1.137 293 N CA -0.159 52.939 53.050 0.079 0.000 0.862 293 N CB -0.399 38.107 38.487 0.032 0.000 1.116 293 N HN 0.080 nan 8.380 nan 0.000 0.499 294 A N 1.502 124.418 122.820 0.160 0.000 2.425 294 A HA 0.319 4.643 4.320 0.006 0.000 0.242 294 A C -1.906 175.768 177.584 0.149 0.000 1.077 294 A CA -0.856 51.314 52.037 0.221 0.000 0.781 294 A CB -0.175 18.951 19.000 0.209 0.000 1.020 294 A HN 0.092 nan 8.150 nan 0.000 0.494 295 P HA 0.122 nan 4.420 nan 0.000 0.267 295 P C -0.733 176.592 177.300 0.041 0.000 1.200 295 P CA 0.140 63.297 63.100 0.094 0.000 0.772 295 P CB 0.488 32.252 31.700 0.106 0.000 0.855 296 K N 1.057 121.470 120.400 0.023 0.000 2.139 296 K HA 0.373 4.697 4.320 0.006 0.000 0.243 296 K C -0.239 176.355 176.600 -0.010 0.000 0.983 296 K CA -1.162 55.127 56.287 0.004 0.000 0.890 296 K CB 1.029 33.534 32.500 0.008 0.000 1.090 296 K HN 0.183 nan 8.250 nan 0.000 0.445 297 V N 1.519 121.422 119.914 -0.019 0.000 2.599 297 V HA -0.009 4.114 4.120 0.006 0.000 0.300 297 V C 0.703 176.787 176.094 -0.017 0.000 1.034 297 V CA 0.146 62.431 62.300 -0.025 0.000 1.115 297 V CB 0.946 32.752 31.823 -0.028 0.000 0.934 297 V HN 0.762 nan 8.190 nan 0.000 0.485 298 S N 6.891 122.581 115.700 -0.018 0.000 2.456 298 S HA 0.478 4.952 4.470 0.006 0.000 0.316 298 S C -1.142 173.451 174.600 -0.012 0.000 1.089 298 S CA -1.542 56.651 58.200 -0.012 0.000 1.101 298 S CB 1.899 65.093 63.200 -0.010 0.000 0.995 298 S HN 0.572 nan 8.310 nan 0.000 0.468 299 P HA -0.171 nan 4.420 nan 0.000 0.216 299 P C 1.075 178.370 177.300 -0.008 0.000 1.153 299 P CA 1.229 64.323 63.100 -0.009 0.000 0.858 299 P CB 0.200 31.896 31.700 -0.006 0.000 0.789 300 E N -0.374 119.822 120.200 -0.007 0.000 2.106 300 E HA -0.098 4.255 4.350 0.006 0.000 0.192 300 E C 2.122 178.717 176.600 -0.009 0.000 0.984 300 E CA 0.880 57.276 56.400 -0.007 0.000 0.806 300 E CB -0.332 29.364 29.700 -0.006 0.000 0.750 300 E HN 0.089 nan 8.360 nan 0.000 0.458 301 A N 0.340 123.153 122.820 -0.011 0.000 1.898 301 A HA -0.128 4.196 4.320 0.006 0.000 0.216 301 A C 2.353 179.928 177.584 -0.016 0.000 1.181 301 A CA 1.204 53.232 52.037 -0.014 0.000 0.620 301 A CB -0.553 18.436 19.000 -0.019 0.000 0.819 301 A HN 0.190 nan 8.150 nan 0.000 0.442 302 V N 0.247 120.152 119.914 -0.016 0.000 2.343 302 V HA -0.272 3.852 4.120 0.006 0.000 0.247 302 V C 2.456 178.545 176.094 -0.008 0.000 1.051 302 V CA 2.284 64.575 62.300 -0.014 0.000 1.036 302 V CB -0.680 31.134 31.823 -0.015 0.000 0.654 302 V HN 0.513 nan 8.190 nan 0.000 0.451 303 K N 0.216 120.612 120.400 -0.006 0.000 2.002 303 K HA -0.192 4.131 4.320 0.006 0.000 0.209 303 K C 2.269 178.868 176.600 -0.002 0.000 1.048 303 K CA 1.576 57.862 56.287 -0.003 0.000 0.930 303 K CB -0.256 32.242 32.500 -0.003 0.000 0.714 303 K HN 0.415 nan 8.250 nan 0.000 0.438 304 K N 0.694 121.090 120.400 -0.006 0.000 2.152 304 K HA -0.218 4.106 4.320 0.006 0.000 0.206 304 K C 2.092 178.688 176.600 -0.006 0.000 1.048 304 K CA 1.476 57.757 56.287 -0.010 0.000 0.933 304 K CB -0.041 32.450 32.500 -0.015 0.000 0.721 304 K HN 0.106 nan 8.250 nan 0.000 0.447 305 E N 1.009 121.207 120.200 -0.003 0.000 2.072 305 E HA -0.118 4.235 4.350 0.006 0.000 0.191 305 E C 1.814 178.423 176.600 0.014 0.000 0.985 305 E CA 1.370 57.773 56.400 0.005 0.000 0.801 305 E CB -0.123 29.577 29.700 -0.001 0.000 0.750 305 E HN 0.275 nan 8.360 nan 0.000 0.452 306 A N 0.562 123.389 122.820 0.012 0.000 1.902 306 A HA -0.209 4.114 4.320 0.006 0.000 0.217 306 A C 2.048 179.651 177.584 0.031 0.000 1.181 306 A CA 1.776 53.824 52.037 0.018 0.000 0.623 306 A CB -0.608 18.399 19.000 0.012 0.000 0.818 306 A HN 0.344 nan 8.150 nan 0.000 0.443 307 E N -0.774 119.442 120.200 0.027 0.000 2.077 307 E HA -0.180 4.174 4.350 0.006 0.000 0.193 307 E C 1.941 178.581 176.600 0.068 0.000 0.989 307 E CA 1.259 57.684 56.400 0.041 0.000 0.800 307 E CB -0.244 29.467 29.700 0.017 0.000 0.746 307 E HN 0.519 nan 8.360 nan 0.000 0.452 308 L N 1.381 122.626 121.223 0.037 0.000 2.056 308 L HA -0.164 4.180 4.340 0.006 0.000 0.207 308 L C 1.400 178.335 176.870 0.109 0.000 1.078 308 L CA 1.870 56.738 54.840 0.046 0.000 0.749 308 L CB -0.233 41.831 42.059 0.007 0.000 0.901 308 L HN -0.038 nan 8.230 nan 0.000 0.433 309 D N -0.388 120.058 120.400 0.076 0.000 2.117 309 D HA -0.194 4.449 4.640 0.006 0.000 0.197 309 D C 2.113 178.462 176.300 0.081 0.000 0.987 309 D CA 1.148 55.191 54.000 0.072 0.000 0.829 309 D CB -0.036 40.792 40.800 0.046 0.000 0.961 309 D HN 0.198 nan 8.370 nan 0.000 0.460 310 K N 0.021 120.471 120.400 0.083 0.000 2.057 310 K HA -0.159 4.164 4.320 0.006 0.000 0.206 310 K C 2.103 178.759 176.600 0.093 0.000 1.050 310 K CA 0.905 57.234 56.287 0.071 0.000 0.935 310 K CB -0.813 31.725 32.500 0.063 0.000 0.715 310 K HN 0.173 nan 8.250 nan 0.000 0.439 311 Y N 0.703 121.006 120.300 0.005 0.000 2.181 311 Y HA -0.126 4.428 4.550 0.006 0.000 0.288 311 Y C 1.614 177.519 175.900 0.007 0.000 1.146 311 Y CA 1.791 59.894 58.100 0.006 0.000 1.164 311 Y CB -0.111 38.352 38.460 0.006 0.000 0.982 311 Y HN 0.018 nan 8.280 nan 0.000 0.515 312 L N -0.083 121.271 121.223 0.219 0.000 2.093 312 L HA -0.199 4.144 4.340 0.006 0.000 0.208 312 L C 2.265 179.147 176.870 0.020 0.000 1.085 312 L CA 1.671 56.584 54.840 0.121 0.000 0.755 312 L CB -0.516 41.617 42.059 0.123 0.000 0.904 312 L HN 0.298 nan 8.230 nan 0.000 0.435 313 E N -0.691 119.519 120.200 0.017 0.000 2.106 313 E HA -0.201 4.152 4.350 0.006 0.000 0.192 313 E C 2.303 178.877 176.600 -0.044 0.000 0.984 313 E CA 1.449 57.846 56.400 -0.006 0.000 0.806 313 E CB -0.169 29.533 29.700 0.002 0.000 0.750 313 E HN 0.545 nan 8.360 nan 0.000 0.458 314 C N 0.788 120.037 119.300 -0.085 0.000 2.466 314 C HA 0.007 4.471 4.460 0.006 0.000 0.278 314 C C 2.491 177.393 174.990 -0.146 0.000 1.288 314 C CA 0.015 58.961 59.018 -0.121 0.000 1.722 314 C CB -0.697 26.945 27.740 -0.163 0.000 2.017 314 C HN 0.366 nan 8.230 nan 0.000 0.488 315 R N 0.862 121.242 120.500 -0.199 0.000 2.083 315 R HA -0.107 4.237 4.340 0.006 0.000 0.237 315 R C 2.142 178.401 176.300 -0.067 0.000 1.137 315 R CA 1.175 57.179 56.100 -0.160 0.000 0.951 315 R CB -1.222 28.986 30.300 -0.152 0.000 0.851 315 R HN 0.439 nan 8.270 nan 0.000 0.434 316 V N 1.625 121.519 119.914 -0.034 0.000 2.287 316 V HA -0.241 3.883 4.120 0.006 0.000 0.248 316 V C 2.298 178.384 176.094 -0.013 0.000 1.053 316 V CA 1.798 64.103 62.300 0.009 0.000 1.027 316 V CB -0.454 31.393 31.823 0.041 0.000 0.646 316 V HN 0.389 nan 8.190 nan 0.000 0.447 317 E N -0.440 119.737 120.200 -0.038 0.000 2.058 317 E HA -0.240 4.113 4.350 0.006 0.000 0.194 317 E C 2.331 178.905 176.600 -0.044 0.000 0.997 317 E CA 1.420 57.791 56.400 -0.048 0.000 0.801 317 E CB -0.148 29.520 29.700 -0.054 0.000 0.746 317 E HN 0.606 nan 8.360 nan 0.000 0.450 318 E N 0.473 120.644 120.200 -0.049 0.000 2.072 318 E HA -0.137 4.217 4.350 0.006 0.000 0.191 318 E C 2.252 178.837 176.600 -0.025 0.000 0.985 318 E CA 0.683 57.058 56.400 -0.042 0.000 0.801 318 E CB -0.116 29.550 29.700 -0.056 0.000 0.750 318 E HN 0.341 nan 8.360 nan 0.000 0.452 319 I N 1.020 121.581 120.570 -0.016 0.000 2.202 319 I HA -0.220 3.954 4.170 0.006 0.000 0.242 319 I C 2.563 178.692 176.117 0.019 0.000 1.091 319 I CA 0.735 62.039 61.300 0.007 0.000 1.368 319 I CB -0.156 37.858 38.000 0.023 0.000 1.058 319 I HN 0.025 nan 8.210 nan 0.000 0.410 320 I N 0.435 121.015 120.570 0.018 0.000 2.800 320 I HA -0.233 3.941 4.170 0.006 0.000 0.266 320 I C 0.455 176.563 176.117 -0.015 0.000 1.249 320 I CA 0.897 62.202 61.300 0.009 0.000 1.458 320 I CB -0.127 37.846 38.000 -0.044 0.000 1.093 320 I HN 0.290 nan 8.210 nan 0.000 0.466 327 V N 1.480 121.391 119.914 -0.005 0.000 3.865 327 V HA -0.128 3.996 4.120 0.006 0.000 0.463 327 V C -1.558 174.555 176.094 0.031 0.000 0.682 327 V CA -0.098 62.206 62.300 0.006 0.000 1.913 327 V CB -0.869 30.945 31.823 -0.015 0.000 2.326 327 V HN 0.562 nan 8.190 nan 0.000 0.496 328 P HA 0.297 nan 4.420 nan 0.000 0.271 328 P C -0.230 177.156 177.300 0.144 0.000 1.218 328 P CA -0.214 62.905 63.100 0.032 0.000 0.780 328 P CB 0.675 32.412 31.700 0.061 0.000 0.901 329 D N 2.286 122.713 120.400 0.045 0.000 2.361 329 D HA -0.070 4.573 4.640 0.006 0.000 0.239 329 D C 1.298 177.553 176.300 -0.074 0.000 1.200 329 D CA -0.562 53.473 54.000 0.057 0.000 0.915 329 D CB 0.725 41.539 40.800 0.022 0.000 1.170 329 D HN 0.110 nan 8.370 nan 0.000 0.444 330 L N 1.815 122.746 121.223 -0.486 0.000 2.081 330 L HA -0.225 4.119 4.340 0.006 0.000 0.212 330 L C 2.136 178.858 176.870 -0.247 0.000 1.080 330 L CA 1.469 55.911 54.840 -0.663 0.000 0.754 330 L CB -0.509 41.061 42.059 -0.815 0.000 0.893 330 L HN 0.443 nan 8.230 nan 0.000 0.433 331 V N -0.691 119.153 119.914 -0.117 0.000 2.380 331 V HA -0.351 3.773 4.120 0.006 0.000 0.251 331 V C 2.375 178.422 176.094 -0.077 0.000 1.063 331 V CA 2.214 64.475 62.300 -0.065 0.000 1.055 331 V CB -1.074 30.758 31.823 0.015 0.000 0.657 331 V HN 0.571 nan 8.190 nan 0.000 0.455 332 H N -1.181 117.843 119.070 -0.076 0.000 2.482 332 H HA 0.049 4.609 4.556 0.006 0.000 0.286 332 H C 2.096 177.405 175.328 -0.032 0.000 1.017 332 H CA 1.133 57.158 56.048 -0.039 0.000 1.322 332 H CB -0.126 29.628 29.762 -0.013 0.000 1.426 332 H HN 0.216 nan 8.280 nan 0.000 0.546 333 V N 0.283 120.236 119.914 0.064 0.000 2.427 333 V HA -0.220 3.904 4.120 0.006 0.000 0.248 333 V C 2.163 178.252 176.094 -0.007 0.000 1.051 333 V CA 1.255 63.581 62.300 0.043 0.000 1.048 333 V CB -0.297 31.563 31.823 0.062 0.000 0.666 333 V HN 0.413 nan 8.190 nan 0.000 0.456 334 M N -0.537 119.029 119.600 -0.057 0.000 2.159 334 M HA -0.146 4.337 4.480 0.006 0.000 0.263 334 M C 2.267 178.533 176.300 -0.057 0.000 1.063 334 M CA 1.635 56.893 55.300 -0.070 0.000 1.110 334 M CB -1.276 31.258 32.600 -0.110 0.000 1.374 334 M HN 0.262 nan 8.290 nan 0.000 0.411 335 R N -0.262 120.194 120.500 -0.074 0.000 2.073 335 R HA -0.129 4.214 4.340 0.006 0.000 0.234 335 R C 2.083 178.360 176.300 -0.038 0.000 1.134 335 R CA 2.200 58.251 56.100 -0.082 0.000 0.952 335 R CB -0.182 30.026 30.300 -0.154 0.000 0.850 335 R HN 0.327 nan 8.270 nan 0.000 0.433 336 T N 1.514 116.060 114.554 -0.012 0.000 2.643 336 T HA -0.143 4.211 4.350 0.006 0.000 0.264 336 T C 1.850 176.555 174.700 0.008 0.000 1.045 336 T CA 1.563 63.668 62.100 0.007 0.000 1.155 336 T CB -0.346 68.537 68.868 0.025 0.000 0.863 336 T HN 0.159 nan 8.240 nan 0.000 0.420 337 L N 0.937 122.166 121.223 0.010 0.000 2.064 337 L HA -0.252 4.092 4.340 0.006 0.000 0.216 337 L C 3.013 179.894 176.870 0.018 0.000 1.077 337 L CA 1.553 56.405 54.840 0.021 0.000 0.766 337 L CB -0.741 41.328 42.059 0.018 0.000 0.890 337 L HN 0.297 nan 8.230 nan 0.000 0.435 338 A N -0.199 122.620 122.820 -0.001 0.000 1.930 338 A HA -0.179 4.144 4.320 0.006 0.000 0.217 338 A C 2.458 180.042 177.584 -0.001 0.000 1.175 338 A CA 1.733 53.767 52.037 -0.005 0.000 0.627 338 A CB -0.583 18.403 19.000 -0.022 0.000 0.815 338 A HN 0.540 nan 8.150 nan 0.000 0.443 339 S N -0.202 115.497 115.700 -0.001 0.000 2.515 339 S HA -0.069 4.405 4.470 0.006 0.000 0.231 339 S C 1.300 175.907 174.600 0.012 0.000 0.987 339 S CA 1.061 59.262 58.200 0.001 0.000 0.936 339 S CB -0.329 62.870 63.200 -0.001 0.000 0.766 339 S HN 0.674 nan 8.310 nan 0.000 0.528 340 E N 1.458 121.672 120.200 0.023 0.000 2.427 340 E HA 0.060 4.414 4.350 0.006 0.000 0.196 340 E C -0.367 176.256 176.600 0.039 0.000 1.028 340 E CA -0.107 56.315 56.400 0.037 0.000 0.864 340 E CB -0.204 29.530 29.700 0.057 0.000 0.813 340 E HN 0.454 nan 8.360 nan 0.000 0.514 341 N N 1.257 119.973 118.700 0.026 0.000 2.688 341 N HA -0.213 4.530 4.740 0.006 0.000 0.258 341 N C -0.628 174.895 175.510 0.022 0.000 1.016 341 N CA 0.793 53.853 53.050 0.018 0.000 0.747 341 N CB -1.440 37.053 38.487 0.011 0.000 0.895 341 N HN 0.281 nan 8.380 nan 0.000 0.543 342 I N 1.525 122.115 120.570 0.033 0.000 2.683 342 I HA 0.034 4.207 4.170 0.006 0.000 0.286 342 I C -1.046 175.055 176.117 -0.028 0.000 1.175 342 I CA -0.911 60.403 61.300 0.023 0.000 1.429 342 I CB 0.275 38.317 38.000 0.070 0.000 1.371 342 I HN 0.089 nan 8.210 nan 0.000 0.569 343 P HA 0.165 nan 4.420 nan 0.000 0.279 343 P C -0.249 176.995 177.300 -0.093 0.000 1.252 343 P CA -0.256 62.801 63.100 -0.072 0.000 0.811 343 P CB 1.285 32.937 31.700 -0.080 0.000 1.035 344 S N -1.747 113.919 115.700 -0.058 0.000 3.672 344 S HA -0.140 4.334 4.470 0.006 0.000 0.319 344 S C 0.416 175.001 174.600 -0.026 0.000 1.151 344 S CA 0.405 58.577 58.200 -0.048 0.000 0.911 344 S CB -2.386 60.767 63.200 -0.078 0.000 0.939 344 S HN 0.413 nan 8.310 nan 0.000 0.524 345 L N 1.035 122.253 121.223 -0.008 0.000 2.418 345 L HA 0.391 4.735 4.340 0.006 0.000 0.265 345 L C -1.861 175.038 176.870 0.048 0.000 1.143 345 L CA -2.336 52.516 54.840 0.019 0.000 0.809 345 L CB 0.084 42.153 42.059 0.016 0.000 1.124 345 L HN -0.098 nan 8.230 nan 0.000 0.456 346 P HA -0.018 nan 4.420 nan 0.000 0.260 346 P C -2.376 175.021 177.300 0.161 0.000 1.172 346 P CA -0.553 62.647 63.100 0.166 0.000 0.760 346 P CB -0.204 31.687 31.700 0.318 0.000 0.773 347 P HA -0.053 nan 4.420 nan 0.000 0.268 347 P C 1.052 178.447 177.300 0.159 0.000 1.204 347 P CA 0.986 64.159 63.100 0.122 0.000 0.768 347 P CB 0.571 32.334 31.700 0.105 0.000 0.842 348 G N 3.509 112.346 108.800 0.061 0.000 3.078 348 G HA2 -0.352 3.612 3.960 0.006 0.000 0.227 348 G HA3 -0.352 3.612 3.960 0.006 0.000 0.227 348 G C 1.333 176.126 174.900 -0.177 0.000 1.306 348 G CA 0.515 45.614 45.100 -0.002 0.000 0.841 348 G HN 0.713 nan 8.290 nan 0.000 0.530 349 G N -0.106 108.488 108.800 -0.344 0.000 2.421 349 G HA2 0.263 4.227 3.960 0.006 0.000 0.217 349 G HA3 0.263 4.227 3.960 0.006 0.000 0.217 349 G C 0.779 175.532 174.900 -0.245 0.000 1.143 349 G CA 1.765 46.457 45.100 -0.680 0.000 0.784 349 G HN 0.978 nan 8.290 nan 0.000 0.541 350 E N -1.199 118.950 120.200 -0.086 0.000 3.509 350 E HA -0.242 4.112 4.350 0.006 0.000 0.270 350 E C 1.655 178.245 176.600 -0.016 0.000 1.485 350 E CA 0.884 57.265 56.400 -0.032 0.000 2.150 350 E CB -1.446 28.229 29.700 -0.041 0.000 2.030 350 E HN 0.153 nan 8.360 nan 0.000 0.478 351 L N 0.524 121.740 121.223 -0.012 0.000 2.131 351 L HA -0.194 4.150 4.340 0.006 0.000 0.210 351 L C 2.517 179.386 176.870 -0.002 0.000 1.092 351 L CA 1.651 56.489 54.840 -0.002 0.000 0.759 351 L CB -0.457 41.597 42.059 -0.009 0.000 0.903 351 L HN 0.621 nan 8.230 nan 0.000 0.435 352 A N -0.181 122.635 122.820 -0.006 0.000 1.940 352 A HA -0.232 4.092 4.320 0.006 0.000 0.219 352 A C 2.372 180.015 177.584 0.099 0.000 1.176 352 A CA 1.943 54.008 52.037 0.047 0.000 0.631 352 A CB -0.614 18.410 19.000 0.040 0.000 0.814 352 A HN 0.572 nan 8.150 nan 0.000 0.446 353 S N -1.413 114.293 115.700 0.010 0.000 2.555 353 S HA 0.031 4.504 4.470 0.006 0.000 0.230 353 S C 1.169 175.850 174.600 0.134 0.000 0.978 353 S CA 0.881 59.118 58.200 0.062 0.000 0.934 353 S CB 0.041 63.244 63.200 0.005 0.000 0.766 353 S HN 0.403 nan 8.310 nan 0.000 0.533 354 K N 0.861 121.314 120.400 0.087 0.000 2.374 354 K HA 0.314 4.637 4.320 0.006 0.000 0.202 354 K C 1.563 178.182 176.600 0.032 0.000 1.040 354 K CA -0.123 56.207 56.287 0.070 0.000 1.085 354 K CB -0.040 32.494 32.500 0.057 0.000 0.873 354 K HN 0.412 nan 8.250 nan 0.000 0.539 355 R N 1.448 121.950 120.500 0.004 0.000 2.096 355 R HA -0.056 4.287 4.340 0.006 0.000 0.235 355 R C 1.261 177.488 176.300 -0.122 0.000 1.127 355 R CA 1.389 57.398 56.100 -0.151 0.000 0.968 355 R CB 0.126 30.139 30.300 -0.479 0.000 0.861 355 R HN 0.061 nan 8.270 nan 0.000 0.440 356 N N -0.142 118.572 118.700 0.024 0.000 2.244 356 N HA -0.110 4.634 4.740 0.006 0.000 0.183 356 N C 1.659 177.188 175.510 0.031 0.000 1.016 356 N CA 1.027 54.109 53.050 0.054 0.000 0.866 356 N CB -0.058 38.511 38.487 0.137 0.000 0.980 356 N HN 0.066 nan 8.380 nan 0.000 0.430 357 V N 1.457 121.392 119.914 0.035 0.000 2.307 357 V HA -0.129 3.995 4.120 0.006 0.000 0.245 357 V C 2.251 178.361 176.094 0.026 0.000 1.045 357 V CA 1.081 63.401 62.300 0.034 0.000 1.024 357 V CB -0.339 31.510 31.823 0.043 0.000 0.651 357 V HN 0.173 nan 8.190 nan 0.000 0.449 358 I N 0.104 120.682 120.570 0.012 0.000 2.142 358 I HA -0.281 3.893 4.170 0.006 0.000 0.240 358 I C 2.625 178.759 176.117 0.028 0.000 1.078 358 I CA 2.117 63.425 61.300 0.014 0.000 1.343 358 I CB -0.370 37.618 38.000 -0.020 0.000 1.046 358 I HN 0.399 nan 8.210 nan 0.000 0.405 359 E N 1.151 121.340 120.200 -0.019 0.000 2.153 359 E HA -0.234 4.119 4.350 0.006 0.000 0.194 359 E C 2.228 178.867 176.600 0.065 0.000 0.988 359 E CA 1.200 57.597 56.400 -0.004 0.000 0.811 359 E CB -0.000 29.649 29.700 -0.085 0.000 0.746 359 E HN 0.496 nan 8.360 nan 0.000 0.466 360 A N 0.379 123.223 122.820 0.040 0.000 1.898 360 A HA -0.115 4.209 4.320 0.006 0.000 0.216 360 A C 2.350 179.956 177.584 0.035 0.000 1.181 360 A CA 1.361 53.419 52.037 0.036 0.000 0.620 360 A CB -0.506 18.508 19.000 0.023 0.000 0.819 360 A HN 0.214 nan 8.150 nan 0.000 0.442 361 V N -1.464 118.475 119.914 0.042 0.000 2.307 361 V HA -0.269 3.855 4.120 0.006 0.000 0.245 361 V C 2.343 178.450 176.094 0.022 0.000 1.045 361 V CA 1.988 64.302 62.300 0.023 0.000 1.024 361 V CB -1.184 30.655 31.823 0.027 0.000 0.651 361 V HN 0.687 nan 8.190 nan 0.000 0.449 362 Y N 2.007 122.282 120.300 -0.042 0.000 2.151 362 Y HA -0.295 4.258 4.550 0.006 0.000 0.284 362 Y C 2.511 178.378 175.900 -0.056 0.000 1.166 362 Y CA 2.204 60.277 58.100 -0.045 0.000 1.163 362 Y CB -0.362 38.073 38.460 -0.042 0.000 0.974 362 Y HN 0.277 nan 8.280 nan 0.000 0.511 363 N N 0.202 118.970 118.700 0.113 0.000 2.166 363 N HA -0.149 4.595 4.740 0.006 0.000 0.186 363 N C 1.866 177.311 175.510 -0.107 0.000 1.019 363 N CA 1.549 54.611 53.050 0.019 0.000 0.856 363 N CB -0.326 38.189 38.487 0.047 0.000 0.993 363 N HN 0.430 nan 8.380 nan 0.000 0.426 364 R N 0.243 120.685 120.500 -0.095 0.000 2.075 364 R HA 0.037 4.381 4.340 0.006 0.000 0.232 364 R C 2.092 178.288 176.300 -0.173 0.000 1.126 364 R CA 0.785 56.815 56.100 -0.116 0.000 0.963 364 R CB -0.356 29.898 30.300 -0.076 0.000 0.858 364 R HN 0.250 nan 8.270 nan 0.000 0.435 365 L N 0.021 121.120 121.223 -0.206 0.000 2.179 365 L HA -0.049 4.294 4.340 0.006 0.000 0.208 365 L C 0.859 177.536 176.870 -0.322 0.000 1.096 365 L CA 0.682 55.377 54.840 -0.243 0.000 0.779 365 L CB -0.116 41.796 42.059 -0.245 0.000 0.922 365 L HN 0.114 nan 8.230 nan 0.000 0.443 366 N N -0.468 117.970 118.700 -0.437 0.000 2.723 366 N HA 0.139 4.883 4.740 0.006 0.000 0.290 366 N C -1.684 173.625 175.510 -0.334 0.000 1.882 366 N CA -1.542 51.256 53.050 -0.419 0.000 0.851 366 N CB 0.595 38.703 38.487 -0.632 0.000 1.234 366 N HN -0.114 nan 8.380 nan 0.000 0.491 367 P HA -0.112 nan 4.420 nan 0.000 0.219 367 P C -0.168 176.912 177.300 -0.366 0.000 1.146 367 P CA 1.194 64.023 63.100 -0.451 0.000 0.808 367 P CB 0.198 31.520 31.700 -0.630 0.000 0.779 368 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 368 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 368 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 368 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 368 Y HN 0.000 nan 8.280 nan 0.000 0.758