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 1acv_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PSCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.071 177.584 -0.855 0.000 1.274 1 A CA 0.000 51.755 52.037 -0.470 0.000 0.836 1 A CB 0.000 18.764 19.000 -0.394 0.000 0.831 2 Q N 0.012 119.371 119.800 -0.735 0.000 2.274 2 Q HA 0.643 4.984 4.340 0.001 0.000 0.256 2 Q C -2.039 173.485 176.000 -0.793 0.000 0.927 2 Q CA -0.017 55.399 55.803 -0.645 0.000 0.939 2 Q CB 0.592 29.145 28.738 -0.307 0.000 1.201 2 Q HN 0.541 nan 8.270 nan 0.000 0.426 3 Y N 2.121 122.254 120.300 -0.278 0.000 2.350 3 Y HA 0.360 4.910 4.550 0.001 0.000 0.338 3 Y C -0.651 175.243 175.900 -0.008 0.000 0.961 3 Y CA -0.951 57.026 58.100 -0.205 0.000 1.100 3 Y CB 1.644 39.780 38.460 -0.540 0.000 1.179 3 Y HN 0.639 nan 8.280 nan 0.000 0.454 4 E N 0.825 121.151 120.200 0.211 0.000 2.275 4 E HA 0.335 4.686 4.350 0.001 0.000 0.270 4 E C -1.632 174.928 176.600 -0.067 0.000 0.882 4 E CA -1.142 55.329 56.400 0.117 0.000 0.758 4 E CB 2.246 31.962 29.700 0.026 0.000 1.195 4 E HN 0.469 nan 8.360 nan 0.000 0.419 5 D N 1.626 121.877 120.400 -0.248 0.000 2.506 5 D HA 0.157 4.798 4.640 0.001 0.000 0.234 5 D C 1.270 177.371 176.300 -0.332 0.000 1.143 5 D CA 2.675 56.294 54.000 -0.634 0.000 0.871 5 D CB 0.576 41.173 40.800 -0.337 0.000 1.190 5 D HN 0.793 nan 8.370 nan 0.000 0.459 6 G N 2.963 111.560 108.800 -0.338 0.000 2.284 6 G HA2 -0.365 3.596 3.960 0.001 0.000 0.247 6 G HA3 -0.365 3.596 3.960 0.001 0.000 0.247 6 G C 1.020 175.860 174.900 -0.099 0.000 1.012 6 G CA 0.857 45.864 45.100 -0.155 0.000 0.618 6 G HN 0.638 nan 8.290 nan 0.000 0.521 7 K N -0.509 119.830 120.400 -0.102 0.000 2.218 7 K HA 0.248 4.568 4.320 0.001 0.000 0.222 7 K C 2.319 178.940 176.600 0.035 0.000 1.030 7 K CA 0.865 57.142 56.287 -0.017 0.000 0.946 7 K CB -0.011 32.491 32.500 0.004 0.000 1.000 7 K HN 0.199 nan 8.250 nan 0.000 0.461 8 Q N -0.677 119.187 119.800 0.106 0.000 2.378 8 Q HA 0.020 4.360 4.340 0.001 0.000 0.205 8 Q C -0.470 175.656 176.000 0.211 0.000 0.954 8 Q CA 0.864 56.772 55.803 0.175 0.000 0.901 8 Q CB 0.191 29.079 28.738 0.250 0.000 0.981 8 Q HN 0.368 nan 8.270 nan 0.000 0.483 9 Y N -4.694 115.609 120.300 0.005 0.000 2.744 9 Y HA 0.770 5.321 4.550 0.001 0.000 0.330 9 Y C -0.939 174.984 175.900 0.038 0.000 1.263 9 Y CA -1.522 56.574 58.100 -0.006 0.000 1.065 9 Y CB 0.789 39.227 38.460 -0.036 0.000 1.306 9 Y HN -0.308 nan 8.280 nan 0.000 0.459 10 T N 0.845 115.419 114.554 0.034 0.000 2.909 10 T HA 0.552 4.903 4.350 0.001 0.000 0.299 10 T C -1.128 173.697 174.700 0.208 0.000 1.073 10 T CA -0.771 61.316 62.100 -0.021 0.000 0.999 10 T CB 1.769 70.651 68.868 0.023 0.000 1.098 10 T HN 0.729 nan 8.240 nan 0.000 0.477 11 T N 2.783 117.438 114.554 0.168 0.000 2.837 11 T HA 0.523 4.874 4.350 0.001 0.000 0.285 11 T C 0.189 174.972 174.700 0.139 0.000 0.984 11 T CA -0.618 61.640 62.100 0.263 0.000 1.049 11 T CB 0.426 69.450 68.868 0.261 0.000 0.947 11 T HN 0.311 nan 8.240 nan 0.000 0.472 12 L N 2.859 124.146 121.223 0.106 0.000 2.380 12 L HA 0.335 4.676 4.340 0.001 0.000 0.273 12 L C 2.032 178.931 176.870 0.048 0.000 1.138 12 L CA -0.322 54.571 54.840 0.089 0.000 0.832 12 L CB 0.328 42.442 42.059 0.092 0.000 1.124 12 L HN 0.991 nan 8.230 nan 0.000 0.454 13 E N 2.744 122.971 120.200 0.046 0.000 2.077 13 E HA -0.093 4.257 4.350 0.001 0.000 0.193 13 E C 1.046 177.657 176.600 0.018 0.000 0.989 13 E CA 1.883 58.301 56.400 0.030 0.000 0.800 13 E CB -0.330 29.386 29.700 0.026 0.000 0.746 13 E HN 0.599 nan 8.360 nan 0.000 0.452 14 K N 1.620 122.030 120.400 0.016 0.000 2.507 14 K HA 0.592 4.913 4.320 0.001 0.000 0.253 14 K C -2.891 173.706 176.600 -0.004 0.000 0.969 14 K CA -1.713 54.577 56.287 0.003 0.000 0.908 14 K CB 0.860 33.361 32.500 0.002 0.000 1.127 14 K HN 0.180 nan 8.250 nan 0.000 0.437 15 P HA 0.218 nan 4.420 nan 0.000 0.271 15 P C -0.563 176.721 177.300 -0.028 0.000 1.216 15 P CA -0.493 62.586 63.100 -0.035 0.000 0.776 15 P CB 1.209 32.877 31.700 -0.052 0.000 0.881 16 V N 2.967 122.862 119.914 -0.031 0.000 2.318 16 V HA 0.434 4.554 4.120 0.001 0.000 0.271 16 V C 0.627 176.710 176.094 -0.019 0.000 1.030 16 V CA -0.763 61.522 62.300 -0.025 0.000 0.844 16 V CB 0.384 32.185 31.823 -0.036 0.000 1.015 16 V HN 0.689 nan 8.190 nan 0.000 0.460 17 A N 3.886 126.698 122.820 -0.013 0.000 2.445 17 A HA 0.571 4.891 4.320 0.001 0.000 0.242 17 A C 1.554 179.137 177.584 -0.001 0.000 1.075 17 A CA 0.540 52.572 52.037 -0.009 0.000 0.777 17 A CB -0.037 18.959 19.000 -0.006 0.000 1.013 17 A HN 2.064 nan 8.150 nan 0.000 0.493 18 G N -0.052 108.749 108.800 0.000 0.000 2.189 18 G HA2 0.089 4.049 3.960 0.001 0.000 0.267 18 G HA3 0.089 4.049 3.960 0.001 0.000 0.267 18 G C 0.667 175.575 174.900 0.012 0.000 0.975 18 G CA 0.732 45.836 45.100 0.007 0.000 0.644 18 G HN 2.199 nan 8.290 nan 0.000 0.537 19 A N 0.521 123.345 122.820 0.007 0.000 2.445 19 A HA 0.617 4.937 4.320 0.001 0.000 0.242 19 A C -0.912 176.671 177.584 -0.000 0.000 1.075 19 A CA -0.349 51.694 52.037 0.009 0.000 0.777 19 A CB 0.075 19.076 19.000 0.000 0.000 1.013 19 A HN 0.254 nan 8.150 nan 0.000 0.493 20 P HA 0.083 nan 4.420 nan 0.000 0.268 20 P C 0.572 177.860 177.300 -0.021 0.000 1.208 20 P CA -0.104 62.975 63.100 -0.035 0.000 0.777 20 P CB 0.438 32.078 31.700 -0.099 0.000 0.875 21 Q N 0.064 119.854 119.800 -0.017 0.000 2.014 21 Q HA -0.096 4.245 4.340 0.001 0.000 0.207 21 Q C 0.019 176.022 176.000 0.005 0.000 0.993 21 Q CA 1.199 56.999 55.803 -0.006 0.000 0.850 21 Q CB -0.216 28.516 28.738 -0.011 0.000 0.916 21 Q HN 0.230 nan 8.270 nan 0.000 0.417 22 V N 1.383 121.291 119.914 -0.010 0.000 2.376 22 V HA 0.289 4.409 4.120 0.001 0.000 0.287 22 V C -1.136 174.939 176.094 -0.031 0.000 1.015 22 V CA -0.634 61.669 62.300 0.005 0.000 0.834 22 V CB 1.474 33.298 31.823 0.002 0.000 1.001 22 V HN 0.132 nan 8.190 nan 0.000 0.428 23 L N 4.544 125.766 121.223 -0.002 0.000 2.313 23 L HA 0.692 5.033 4.340 0.001 0.000 0.283 23 L C -0.358 176.496 176.870 -0.027 0.000 1.013 23 L CA 0.108 54.873 54.840 -0.126 0.000 0.816 23 L CB 1.647 43.605 42.059 -0.168 0.000 1.236 23 L HN 0.777 nan 8.230 nan 0.000 0.419 24 E N 3.954 124.064 120.200 -0.151 0.000 2.210 24 E HA 0.447 4.797 4.350 0.001 0.000 0.266 24 E C -1.768 174.794 176.600 -0.064 0.000 0.883 24 E CA -0.611 55.801 56.400 0.021 0.000 0.761 24 E CB 1.180 30.918 29.700 0.063 0.000 1.156 24 E HN 0.522 nan 8.360 nan 0.000 0.412 25 F N 4.327 124.447 119.950 0.282 0.000 2.480 25 F HA 0.564 5.092 4.527 0.001 0.000 0.329 25 F C -0.183 175.769 175.800 0.254 0.000 1.091 25 F CA -0.547 57.612 58.000 0.264 0.000 0.972 25 F CB 1.190 40.339 39.000 0.248 0.000 1.150 25 F HN 0.447 nan 8.300 nan 0.000 0.467 26 F N -0.204 119.761 119.950 0.026 0.000 2.831 26 F HA 0.803 5.330 4.527 0.001 0.000 0.318 26 F C -1.254 174.266 175.800 -0.466 0.000 1.174 26 F CA -1.446 56.455 58.000 -0.165 0.000 0.918 26 F CB 1.432 40.316 39.000 -0.194 0.000 1.364 26 F HN 0.336 nan 8.300 nan 0.000 0.475 27 S N -0.046 115.231 115.700 -0.705 0.000 2.536 27 S HA 0.539 5.009 4.470 0.001 0.000 0.271 27 S C -0.581 173.777 174.600 -0.403 0.000 1.134 27 S CA -0.541 57.078 58.200 -0.968 0.000 0.897 27 S CB 0.781 63.680 63.200 -0.501 0.000 1.094 27 S HN 0.592 nan 8.310 nan 0.000 0.473 28 F N 2.270 122.102 119.950 -0.197 0.000 2.699 28 F HA 0.253 4.781 4.527 0.001 0.000 0.298 28 F C 1.097 176.837 175.800 -0.100 0.000 1.154 28 F CA 0.481 58.295 58.000 -0.310 0.000 1.457 28 F CB -0.182 38.559 39.000 -0.431 0.000 1.106 28 F HN 0.589 nan 8.300 nan 0.000 0.585 29 F N -1.456 118.600 119.950 0.177 0.000 2.754 29 F HA 0.136 4.664 4.527 0.001 0.000 0.297 29 F C 1.433 177.324 175.800 0.152 0.000 1.122 29 F CA -0.439 57.653 58.000 0.153 0.000 1.400 29 F CB -0.291 38.757 39.000 0.081 0.000 1.117 29 F HN -0.177 nan 8.300 nan 0.000 0.587 30 C N 4.991 124.478 119.300 0.312 0.000 2.520 30 C HA 0.196 4.657 4.460 0.001 0.000 0.369 30 C C -0.392 174.727 174.990 0.216 0.000 1.244 30 C CA -1.978 57.169 59.018 0.215 0.000 1.677 30 C CB 0.020 27.838 27.740 0.130 0.000 2.324 30 C HN 0.176 nan 8.230 nan 0.000 0.557 31 P HA -0.171 nan 4.420 nan 0.000 0.214 31 P C 1.659 178.967 177.300 0.013 0.000 1.163 31 P CA 2.836 66.009 63.100 0.121 0.000 0.883 31 P CB -0.132 31.619 31.700 0.086 0.000 0.788 32 S N -0.889 114.770 115.700 -0.068 0.000 2.419 32 S HA -0.138 4.333 4.470 0.001 0.000 0.233 32 S C 2.199 176.599 174.600 -0.332 0.000 1.016 32 S CA 1.422 59.497 58.200 -0.208 0.000 0.974 32 S CB -1.857 61.164 63.200 -0.298 0.000 0.786 32 S HN 0.159 nan 8.310 nan 0.000 0.492 33 C N 0.693 119.871 119.300 -0.204 0.000 2.425 33 C HA 0.011 4.472 4.460 0.001 0.000 0.277 33 C C 2.427 177.308 174.990 -0.182 0.000 1.280 33 C CA 0.598 59.556 59.018 -0.099 0.000 1.744 33 C CB -1.710 26.163 27.740 0.221 0.000 1.989 33 C HN 0.689 nan 8.230 nan 0.000 0.491 34 Y N 2.115 122.069 120.300 -0.577 0.000 2.181 34 Y HA -0.173 4.377 4.550 0.001 0.000 0.288 34 Y C 2.571 178.170 175.900 -0.501 0.000 1.146 34 Y CA 2.076 59.534 58.100 -1.070 0.000 1.164 34 Y CB -1.059 36.996 38.460 -0.674 0.000 0.982 34 Y HN 0.362 nan 8.280 nan 0.000 0.515 35 Q N -0.417 119.258 119.800 -0.208 0.000 2.046 35 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 35 Q C 2.065 178.073 176.000 0.014 0.000 0.975 35 Q CA 1.892 57.602 55.803 -0.155 0.000 0.836 35 Q CB -0.761 27.938 28.738 -0.064 0.000 0.896 35 Q HN 0.328 nan 8.270 nan 0.000 0.428 36 F N 0.641 120.488 119.950 -0.172 0.000 2.126 36 F HA -0.134 4.394 4.527 0.001 0.000 0.299 36 F C 2.288 177.986 175.800 -0.169 0.000 1.096 36 F CA 1.630 59.544 58.000 -0.144 0.000 1.255 36 F CB -0.846 38.093 39.000 -0.101 0.000 0.997 36 F HN 0.253 nan 8.300 nan 0.000 0.479 37 E N 0.122 120.340 120.200 0.029 0.000 2.005 37 E HA -0.167 4.183 4.350 0.001 0.000 0.191 37 E C 2.264 178.799 176.600 -0.108 0.000 0.987 37 E CA 1.512 57.903 56.400 -0.015 0.000 0.814 37 E CB -0.417 29.296 29.700 0.022 0.000 0.772 37 E HN 0.346 nan 8.360 nan 0.000 0.453 38 E N -0.625 119.498 120.200 -0.128 0.000 2.107 38 E HA -0.090 4.260 4.350 0.001 0.000 0.191 38 E C 1.844 178.181 176.600 -0.438 0.000 0.982 38 E CA 1.089 57.387 56.400 -0.171 0.000 0.809 38 E CB 0.320 30.014 29.700 -0.011 0.000 0.756 38 E HN 0.181 nan 8.360 nan 0.000 0.459 39 V N 0.403 120.075 119.914 -0.404 0.000 2.521 39 V HA -0.115 4.006 4.120 0.001 0.000 0.239 39 V C 2.034 177.893 176.094 -0.392 0.000 1.053 39 V CA 0.574 62.658 62.300 -0.360 0.000 1.073 39 V CB -0.096 31.597 31.823 -0.217 0.000 0.746 39 V HN 0.196 nan 8.190 nan 0.000 0.476 40 L N -0.478 120.571 121.223 -0.290 0.000 2.270 40 L HA 0.160 4.500 4.340 0.001 0.000 0.210 40 L C 0.992 177.785 176.870 -0.129 0.000 1.104 40 L CA 1.165 55.896 54.840 -0.181 0.000 0.804 40 L CB -1.426 40.528 42.059 -0.175 0.000 0.937 40 L HN 0.557 nan 8.230 nan 0.000 0.450 41 H N -2.520 116.506 119.070 -0.074 0.000 2.770 41 H HA -0.188 4.369 4.556 0.001 0.000 0.309 41 H C 1.551 176.809 175.328 -0.117 0.000 1.206 41 H CA 0.226 56.235 56.048 -0.065 0.000 1.147 41 H CB -1.256 28.481 29.762 -0.042 0.000 1.422 41 H HN 0.103 nan 8.280 nan 0.000 0.420 42 I N -0.463 120.022 120.570 -0.141 0.000 2.118 42 I HA -0.326 3.845 4.170 0.001 0.000 0.241 42 I C 2.331 178.371 176.117 -0.129 0.000 1.070 42 I CA 2.003 63.133 61.300 -0.284 0.000 1.327 42 I CB -1.033 36.596 38.000 -0.618 0.000 1.034 42 I HN 0.413 nan 8.210 nan 0.000 0.405 43 S N 0.605 116.275 115.700 -0.050 0.000 2.370 43 S HA -0.200 4.271 4.470 0.001 0.000 0.226 43 S C 1.603 176.209 174.600 0.010 0.000 1.033 43 S CA 1.522 59.722 58.200 0.000 0.000 1.011 43 S CB -0.311 62.899 63.200 0.017 0.000 0.852 43 S HN 0.449 nan 8.310 nan 0.000 0.457 44 D N 1.420 121.833 120.400 0.022 0.000 2.097 44 D HA -0.057 4.583 4.640 0.001 0.000 0.195 44 D C 1.809 178.106 176.300 -0.006 0.000 0.989 44 D CA 0.808 54.814 54.000 0.010 0.000 0.827 44 D CB -0.554 40.248 40.800 0.002 0.000 0.966 44 D HN 0.352 nan 8.370 nan 0.000 0.456 45 N N 0.484 119.177 118.700 -0.012 0.000 2.166 45 N HA -0.100 4.641 4.740 0.001 0.000 0.186 45 N C 2.011 177.513 175.510 -0.014 0.000 1.019 45 N CA 0.524 53.561 53.050 -0.022 0.000 0.856 45 N CB 0.138 38.601 38.487 -0.040 0.000 0.993 45 N HN 0.069 nan 8.380 nan 0.000 0.426 46 V N 2.222 122.133 119.914 -0.004 0.000 2.307 46 V HA -0.221 3.900 4.120 0.001 0.000 0.245 46 V C 2.870 178.965 176.094 0.003 0.000 1.045 46 V CA 2.376 64.684 62.300 0.014 0.000 1.024 46 V CB -0.774 31.078 31.823 0.049 0.000 0.651 46 V HN 0.434 nan 8.190 nan 0.000 0.449 47 K N 0.301 120.704 120.400 0.004 0.000 2.032 47 K HA -0.249 4.072 4.320 0.001 0.000 0.209 47 K C 2.101 178.698 176.600 -0.005 0.000 1.048 47 K CA 2.024 58.311 56.287 0.000 0.000 0.927 47 K CB -0.782 31.720 32.500 0.004 0.000 0.712 47 K HN 0.536 nan 8.250 nan 0.000 0.441 48 K N -0.095 120.300 120.400 -0.008 0.000 2.211 48 K HA -0.109 4.212 4.320 0.001 0.000 0.204 48 K C 1.806 178.400 176.600 -0.010 0.000 1.047 48 K CA 1.615 57.895 56.287 -0.011 0.000 0.935 48 K CB 0.018 32.509 32.500 -0.015 0.000 0.728 48 K HN 0.362 nan 8.250 nan 0.000 0.452 49 K N 0.189 120.583 120.400 -0.010 0.000 2.373 49 K HA 0.191 4.512 4.320 0.001 0.000 0.202 49 K C -0.035 176.557 176.600 -0.015 0.000 1.025 49 K CA -0.185 56.095 56.287 -0.011 0.000 1.115 49 K CB 0.502 32.996 32.500 -0.012 0.000 0.858 49 K HN 0.027 nan 8.250 nan 0.000 0.525 50 L N 2.333 123.548 121.223 -0.014 0.000 2.417 50 L HA 0.191 4.531 4.340 0.001 0.000 0.268 50 L C -1.955 174.906 176.870 -0.016 0.000 1.158 50 L CA -1.855 52.974 54.840 -0.018 0.000 0.819 50 L CB 0.280 42.331 42.059 -0.015 0.000 1.112 50 L HN -0.114 nan 8.230 nan 0.000 0.458 51 P HA 0.143 nan 4.420 nan 0.000 0.282 51 P C -0.480 176.812 177.300 -0.013 0.000 1.286 51 P CA -0.372 62.718 63.100 -0.017 0.000 0.777 51 P CB 0.319 32.006 31.700 -0.022 0.000 1.184 52 E N -0.409 119.785 120.200 -0.011 0.000 2.360 52 E HA 0.406 4.757 4.350 0.001 0.000 0.269 52 E C 1.179 177.774 176.600 -0.009 0.000 1.022 52 E CA -0.061 56.334 56.400 -0.009 0.000 0.887 52 E CB -0.996 28.699 29.700 -0.007 0.000 0.990 52 E HN 0.881 nan 8.360 nan 0.000 0.426 53 G N 0.388 109.183 108.800 -0.008 0.000 2.155 53 G HA2 -0.192 3.768 3.960 0.001 0.000 0.257 53 G HA3 -0.192 3.768 3.960 0.001 0.000 0.257 53 G C 0.361 175.256 174.900 -0.009 0.000 0.983 53 G CA 0.337 45.433 45.100 -0.007 0.000 0.676 53 G HN 1.367 nan 8.290 nan 0.000 0.528 54 V N 0.332 120.240 119.914 -0.010 0.000 2.370 54 V HA 0.795 4.916 4.120 0.001 0.000 0.279 54 V C 0.548 176.636 176.094 -0.010 0.000 1.029 54 V CA 0.135 62.428 62.300 -0.012 0.000 0.870 54 V CB 1.070 32.883 31.823 -0.016 0.000 0.984 54 V HN 0.796 nan 8.190 nan 0.000 0.451 55 K N 4.805 125.198 120.400 -0.011 0.000 2.203 55 K HA 0.887 5.207 4.320 0.001 0.000 0.251 55 K C -0.652 175.938 176.600 -0.017 0.000 0.944 55 K CA -0.743 55.538 56.287 -0.010 0.000 0.829 55 K CB 1.703 34.198 32.500 -0.008 0.000 1.125 55 K HN 0.705 nan 8.250 nan 0.000 0.430 56 M N 1.425 121.017 119.600 -0.014 0.000 2.423 56 M HA 0.452 4.933 4.480 0.001 0.000 0.335 56 M C -0.505 175.769 176.300 -0.043 0.000 1.177 56 M CA -0.714 54.572 55.300 -0.023 0.000 1.038 56 M CB 2.281 34.880 32.600 -0.003 0.000 1.641 56 M HN 0.685 nan 8.290 nan 0.000 0.455 57 T N 2.344 116.836 114.554 -0.104 0.000 2.848 57 T HA 0.392 4.743 4.350 0.001 0.000 0.285 57 T C -0.878 173.680 174.700 -0.236 0.000 0.995 57 T CA -0.817 61.163 62.100 -0.199 0.000 0.970 57 T CB 1.627 70.269 68.868 -0.376 0.000 0.976 57 T HN 0.495 nan 8.240 nan 0.000 0.441 58 K N 2.976 123.339 120.400 -0.063 0.000 2.413 58 K HA 0.518 4.838 4.320 0.001 0.000 0.257 58 K C -1.615 175.253 176.600 0.447 0.000 0.946 58 K CA -0.658 55.685 56.287 0.095 0.000 0.823 58 K CB 0.956 33.572 32.500 0.193 0.000 1.109 58 K HN 0.446 nan 8.250 nan 0.000 0.427 59 Y N 1.482 121.895 120.300 0.188 0.000 2.468 59 Y HA 0.286 4.837 4.550 0.001 0.000 0.342 59 Y C 0.290 176.291 175.900 0.168 0.000 1.021 59 Y CA -1.235 57.017 58.100 0.254 0.000 1.079 59 Y CB 1.208 39.674 38.460 0.010 0.000 1.226 59 Y HN 0.529 nan 8.280 nan 0.000 0.460 60 H N 2.191 121.308 119.070 0.078 0.000 2.472 60 H HA 0.610 5.167 4.556 0.001 0.000 0.335 60 H C -0.894 174.327 175.328 -0.177 0.000 1.136 60 H CA -0.458 55.299 56.048 -0.485 0.000 1.264 60 H CB 1.792 31.208 29.762 -0.578 0.000 1.486 60 H HN 0.555 nan 8.280 nan 0.000 0.517 61 V N 2.176 121.692 119.914 -0.664 0.000 2.850 61 V HA 0.318 4.438 4.120 0.001 0.000 0.315 61 V C 0.329 176.151 176.094 -0.452 0.000 1.064 61 V CA -0.913 61.077 62.300 -0.516 0.000 0.979 61 V CB 1.864 33.142 31.823 -0.909 0.000 1.039 61 V HN 0.723 nan 8.190 nan 0.000 0.452 62 N N 1.409 119.917 118.700 -0.319 0.000 2.402 62 N HA 0.073 4.814 4.740 0.001 0.000 0.174 62 N C 1.163 176.597 175.510 -0.127 0.000 1.027 62 N CA 1.322 54.299 53.050 -0.122 0.000 0.891 62 N CB -0.387 38.099 38.487 -0.000 0.000 1.016 62 N HN 0.937 nan 8.380 nan 0.000 0.439 63 F N -0.136 119.781 119.950 -0.055 0.000 2.753 63 F HA 0.277 4.804 4.527 0.000 0.000 0.299 63 F C 0.288 176.034 175.800 -0.091 0.000 1.265 63 F CA 0.035 57.994 58.000 -0.069 0.000 1.453 63 F CB -0.821 38.137 39.000 -0.069 0.000 1.118 63 F HN -0.185 nan 8.300 nan 0.000 0.579 64 M N 0.339 119.871 119.600 -0.113 0.000 2.393 64 M HA 0.498 4.978 4.480 0.001 0.000 0.299 64 M C 0.715 176.755 176.300 -0.433 0.000 1.103 64 M CA -0.283 54.920 55.300 -0.162 0.000 0.910 64 M CB 2.311 34.850 32.600 -0.102 0.000 1.659 64 M HN 0.200 nan 8.290 nan 0.000 0.445 65 G N 1.933 110.293 108.800 -0.733 0.000 2.147 65 G HA2 -0.046 3.915 3.960 0.001 0.000 0.244 65 G HA3 -0.046 3.915 3.960 0.001 0.000 0.244 65 G C 0.511 175.106 174.900 -0.508 0.000 1.005 65 G CA 0.500 44.838 45.100 -1.270 0.000 0.713 65 G HN 1.494 nan 8.290 nan 0.000 0.515 66 G N 0.094 108.741 108.800 -0.254 0.000 2.596 66 G HA2 -0.305 3.655 3.960 0.001 0.000 0.295 66 G HA3 -0.305 3.655 3.960 0.001 0.000 0.295 66 G C 0.759 175.634 174.900 -0.043 0.000 1.240 66 G CA 0.923 45.959 45.100 -0.106 0.000 0.985 66 G HN 0.716 nan 8.290 nan 0.000 0.555 67 D N 0.262 120.662 120.400 -0.001 0.000 2.312 67 D HA 0.027 4.668 4.640 0.001 0.000 0.211 67 D C 2.479 178.828 176.300 0.081 0.000 0.964 67 D CA 0.654 54.678 54.000 0.039 0.000 0.877 67 D CB 0.030 40.855 40.800 0.042 0.000 0.924 67 D HN 0.295 nan 8.370 nan 0.000 0.515 68 L N 0.594 121.878 121.223 0.101 0.000 2.156 68 L HA -0.022 4.319 4.340 0.001 0.000 0.208 68 L C 2.270 179.299 176.870 0.265 0.000 1.095 68 L CA 0.940 55.898 54.840 0.198 0.000 0.770 68 L CB -0.368 41.870 42.059 0.297 0.000 0.914 68 L HN 0.053 nan 8.230 nan 0.000 0.439 69 G N -0.078 108.847 108.800 0.208 0.000 2.440 69 G HA2 -0.301 3.659 3.960 0.001 0.000 0.218 69 G HA3 -0.301 3.659 3.960 0.001 0.000 0.218 69 G C 1.643 176.665 174.900 0.203 0.000 1.154 69 G CA 0.723 45.976 45.100 0.256 0.000 0.767 69 G HN 0.298 nan 8.290 nan 0.000 0.552 70 K N 0.193 120.669 120.400 0.125 0.000 2.026 70 K HA -0.073 4.248 4.320 0.001 0.000 0.208 70 K C 2.193 178.855 176.600 0.102 0.000 1.048 70 K CA 1.425 57.767 56.287 0.092 0.000 0.929 70 K CB -0.071 32.471 32.500 0.069 0.000 0.713 70 K HN 0.157 nan 8.250 nan 0.000 0.439 71 D N 0.793 121.289 120.400 0.161 0.000 2.144 71 D HA -0.139 4.502 4.640 0.001 0.000 0.199 71 D C 1.886 178.320 176.300 0.224 0.000 0.984 71 D CA 0.969 55.123 54.000 0.256 0.000 0.834 71 D CB -0.078 40.892 40.800 0.284 0.000 0.955 71 D HN 0.153 nan 8.370 nan 0.000 0.465 72 L N 0.614 121.912 121.223 0.125 0.000 2.141 72 L HA -0.117 4.224 4.340 0.001 0.000 0.209 72 L C 2.423 179.145 176.870 -0.247 0.000 1.094 72 L CA 0.955 55.775 54.840 -0.032 0.000 0.763 72 L CB -0.377 41.656 42.059 -0.044 0.000 0.908 72 L HN 0.000 nan 8.230 nan 0.000 0.437 73 T N -1.346 113.104 114.554 -0.172 0.000 2.821 73 T HA -0.253 4.097 4.350 0.001 0.000 0.267 73 T C 1.816 176.515 174.700 -0.003 0.000 1.046 73 T CA 1.279 63.355 62.100 -0.039 0.000 1.139 73 T CB -0.039 68.894 68.868 0.109 0.000 0.871 73 T HN 0.344 nan 8.240 nan 0.000 0.454 74 Q N 0.407 120.153 119.800 -0.090 0.000 2.123 74 Q HA 0.063 4.404 4.340 0.001 0.000 0.199 74 Q C 2.459 178.313 176.000 -0.243 0.000 0.966 74 Q CA 1.093 56.703 55.803 -0.322 0.000 0.845 74 Q CB -0.239 28.084 28.738 -0.693 0.000 0.907 74 Q HN 0.513 nan 8.270 nan 0.000 0.439 75 A N 0.661 123.530 122.820 0.081 0.000 1.972 75 A HA -0.199 4.122 4.320 0.001 0.000 0.219 75 A C 1.817 179.613 177.584 0.354 0.000 1.169 75 A CA 1.103 53.327 52.037 0.313 0.000 0.635 75 A CB -1.256 18.014 19.000 0.449 0.000 0.810 75 A HN 0.811 nan 8.150 nan 0.000 0.446 76 W N 0.573 121.951 121.300 0.130 0.000 2.388 76 W HA -0.127 4.533 4.660 0.001 0.000 0.294 76 W C 2.242 178.849 176.519 0.146 0.000 1.212 76 W CA 1.394 58.871 57.345 0.220 0.000 1.271 76 W CB -0.076 29.505 29.460 0.201 0.000 1.126 76 W HN 0.432 nan 8.180 nan 0.000 0.535 77 A N 0.277 123.093 122.820 -0.008 0.000 1.933 77 A HA -0.174 4.147 4.320 0.001 0.000 0.218 77 A C 2.000 179.473 177.584 -0.186 0.000 1.175 77 A CA 2.016 53.956 52.037 -0.162 0.000 0.628 77 A CB -1.102 17.784 19.000 -0.189 0.000 0.814 77 A HN 0.132 nan 8.150 nan 0.000 0.444 78 V N -0.163 119.662 119.914 -0.147 0.000 2.343 78 V HA -0.247 3.874 4.120 0.001 0.000 0.247 78 V C 3.043 179.144 176.094 0.012 0.000 1.051 78 V CA 1.891 64.112 62.300 -0.133 0.000 1.036 78 V CB -1.205 30.465 31.823 -0.255 0.000 0.654 78 V HN 0.614 nan 8.190 nan 0.000 0.451 79 A N -0.665 122.221 122.820 0.111 0.000 1.933 79 A HA -0.224 4.097 4.320 0.001 0.000 0.218 79 A C 2.249 179.721 177.584 -0.187 0.000 1.175 79 A CA 2.162 54.246 52.037 0.080 0.000 0.628 79 A CB -0.435 18.553 19.000 -0.021 0.000 0.814 79 A HN 0.497 nan 8.150 nan 0.000 0.444 80 M N -0.794 118.591 119.600 -0.358 0.000 2.099 80 M HA -0.099 4.382 4.480 0.001 0.000 0.262 80 M C 2.599 178.811 176.300 -0.146 0.000 1.067 80 M CA 1.375 56.495 55.300 -0.300 0.000 1.124 80 M CB -0.442 31.967 32.600 -0.319 0.000 1.353 80 M HN 0.470 nan 8.290 nan 0.000 0.410 81 A N 0.429 123.174 122.820 -0.125 0.000 1.902 81 A HA -0.117 4.204 4.320 0.001 0.000 0.217 81 A C 2.009 179.568 177.584 -0.042 0.000 1.181 81 A CA 1.402 53.390 52.037 -0.083 0.000 0.623 81 A CB -0.884 18.056 19.000 -0.099 0.000 0.818 81 A HN 0.480 nan 8.150 nan 0.000 0.443 82 L N -1.229 119.986 121.223 -0.015 0.000 2.492 82 L HA 0.143 4.484 4.340 0.001 0.000 0.223 82 L C 1.649 178.529 176.870 0.018 0.000 1.132 82 L CA 0.485 55.342 54.840 0.028 0.000 0.850 82 L CB -0.348 41.773 42.059 0.103 0.000 0.966 82 L HN 0.599 nan 8.230 nan 0.000 0.454 83 G N 0.705 109.495 108.800 -0.017 0.000 2.198 83 G HA2 -0.263 3.697 3.960 0.001 0.000 0.260 83 G HA3 -0.263 3.697 3.960 0.001 0.000 0.260 83 G C 0.594 175.489 174.900 -0.009 0.000 1.025 83 G CA 0.421 45.508 45.100 -0.022 0.000 0.769 83 G HN 0.348 nan 8.290 nan 0.000 0.507 84 V N -3.219 116.693 119.914 -0.004 0.000 3.177 84 V HA 0.484 4.605 4.120 0.001 0.000 0.342 84 V C 1.677 177.758 176.094 -0.023 0.000 1.379 84 V CA 0.829 63.128 62.300 -0.001 0.000 1.191 84 V CB 0.226 32.062 31.823 0.021 0.000 1.167 84 V HN 0.271 nan 8.190 nan 0.000 0.471 85 E N 2.726 122.899 120.200 -0.044 0.000 2.065 85 E HA -0.277 4.074 4.350 0.001 0.000 0.201 85 E C 1.907 178.589 176.600 0.137 0.000 1.016 85 E CA 2.232 58.639 56.400 0.013 0.000 0.818 85 E CB -0.357 29.343 29.700 -0.000 0.000 0.749 85 E HN 0.915 nan 8.360 nan 0.000 0.453 86 D N 0.108 120.564 120.400 0.094 0.000 2.351 86 D HA -0.178 4.462 4.640 0.001 0.000 0.216 86 D C 1.179 177.519 176.300 0.067 0.000 0.968 86 D CA 0.781 54.838 54.000 0.096 0.000 0.899 86 D CB 0.069 40.909 40.800 0.067 0.000 0.907 86 D HN 0.079 nan 8.370 nan 0.000 0.514 87 K N 0.658 121.075 120.400 0.027 0.000 2.242 87 K HA 0.039 4.360 4.320 0.001 0.000 0.200 87 K C 2.221 178.790 176.600 -0.053 0.000 1.050 87 K CA 0.694 56.973 56.287 -0.014 0.000 0.981 87 K CB 0.452 32.927 32.500 -0.041 0.000 0.795 87 K HN 0.315 nan 8.250 nan 0.000 0.477 88 V N -2.302 117.568 119.914 -0.072 0.000 3.661 88 V HA 0.112 4.232 4.120 0.001 0.000 0.271 88 V C 1.763 177.873 176.094 0.025 0.000 1.315 88 V CA 0.310 62.520 62.300 -0.150 0.000 1.072 88 V CB -0.061 31.461 31.823 -0.502 0.000 0.830 88 V HN -0.056 nan 8.190 nan 0.000 0.443 89 T N 1.942 116.635 114.554 0.231 0.000 2.580 89 T HA -0.196 4.155 4.350 0.001 0.000 0.265 89 T C 1.958 176.863 174.700 0.342 0.000 1.063 89 T CA 2.472 64.812 62.100 0.400 0.000 1.170 89 T CB -0.404 68.705 68.868 0.403 0.000 0.863 89 T HN 0.363 nan 8.240 nan 0.000 0.418 90 V N 2.370 122.453 119.914 0.282 0.000 2.287 90 V HA -0.116 4.004 4.120 0.001 0.000 0.248 90 V C -0.503 175.671 176.094 0.133 0.000 1.053 90 V CA 1.790 64.254 62.300 0.273 0.000 1.027 90 V CB -1.585 30.369 31.823 0.218 0.000 0.646 90 V HN 0.375 nan 8.190 nan 0.000 0.447 91 P HA -0.129 nan 4.420 nan 0.000 0.218 91 P C 1.842 179.062 177.300 -0.133 0.000 1.148 91 P CA 1.384 64.457 63.100 -0.045 0.000 0.822 91 P CB -0.021 31.628 31.700 -0.084 0.000 0.784 92 L N -3.171 117.906 121.223 -0.244 0.000 2.072 92 L HA -0.104 4.237 4.340 0.001 0.000 0.205 92 L C 2.256 178.869 176.870 -0.429 0.000 1.079 92 L CA 1.091 55.608 54.840 -0.538 0.000 0.752 92 L CB -0.778 40.557 42.059 -1.208 0.000 0.906 92 L HN -0.090 nan 8.230 nan 0.000 0.436 93 F N 0.924 120.750 119.950 -0.206 0.000 2.095 93 F HA -0.227 4.301 4.527 0.001 0.000 0.298 93 F C 2.590 178.093 175.800 -0.496 0.000 1.104 93 F CA 1.523 59.338 58.000 -0.310 0.000 1.232 93 F CB -0.426 38.255 39.000 -0.532 0.000 0.987 93 F HN 0.092 nan 8.300 nan 0.000 0.475 94 E N -0.632 119.489 120.200 -0.131 0.000 2.077 94 E HA -0.149 4.201 4.350 0.001 0.000 0.193 94 E C 2.567 179.139 176.600 -0.048 0.000 0.989 94 E CA 0.961 57.334 56.400 -0.045 0.000 0.800 94 E CB -0.709 29.018 29.700 0.045 0.000 0.746 94 E HN 0.467 nan 8.360 nan 0.000 0.452 95 G N 0.914 109.658 108.800 -0.092 0.000 2.442 95 G HA2 -0.236 3.724 3.960 0.001 0.000 0.219 95 G HA3 -0.236 3.724 3.960 0.001 0.000 0.219 95 G C 1.712 176.545 174.900 -0.111 0.000 1.141 95 G CA 0.848 45.888 45.100 -0.100 0.000 0.763 95 G HN 0.117 nan 8.290 nan 0.000 0.554 96 V N -0.025 119.786 119.914 -0.171 0.000 2.331 96 V HA -0.106 4.014 4.120 0.001 0.000 0.242 96 V C 2.762 178.799 176.094 -0.096 0.000 1.034 96 V CA 2.011 64.182 62.300 -0.214 0.000 1.027 96 V CB -0.370 31.194 31.823 -0.433 0.000 0.667 96 V HN 0.385 nan 8.190 nan 0.000 0.457 97 Q N -0.565 119.211 119.800 -0.040 0.000 2.226 97 Q HA -0.024 4.316 4.340 0.001 0.000 0.199 97 Q C 2.145 178.218 176.000 0.122 0.000 0.945 97 Q CA 0.843 56.692 55.803 0.078 0.000 0.861 97 Q CB 0.207 29.048 28.738 0.172 0.000 0.953 97 Q HN 0.518 nan 8.270 nan 0.000 0.490 98 K N 0.491 120.965 120.400 0.122 0.000 2.107 98 K HA -0.051 4.269 4.320 0.001 0.000 0.211 98 K C 2.227 178.871 176.600 0.074 0.000 1.024 98 K CA 1.537 57.905 56.287 0.134 0.000 0.953 98 K CB -0.023 32.593 32.500 0.194 0.000 0.831 98 K HN 0.167 nan 8.250 nan 0.000 0.454 99 T N -0.879 113.705 114.554 0.049 0.000 2.951 99 T HA -0.070 4.280 4.350 0.001 0.000 0.268 99 T C 0.358 175.069 174.700 0.018 0.000 1.073 99 T CA 0.782 62.900 62.100 0.028 0.000 1.134 99 T CB -0.259 68.618 68.868 0.015 0.000 0.884 99 T HN 0.442 nan 8.240 nan 0.000 0.479 100 Q N 0.971 120.778 119.800 0.011 0.000 2.463 100 Q HA -0.159 4.181 4.340 0.001 0.000 0.299 100 Q C 0.606 176.605 176.000 -0.002 0.000 1.353 100 Q CA 0.805 56.613 55.803 0.007 0.000 0.828 100 Q CB -2.340 26.416 28.738 0.030 0.000 1.157 100 Q HN 0.882 nan 8.270 nan 0.000 0.436 101 T N -3.305 111.237 114.554 -0.019 0.000 3.086 101 T HA 0.324 4.675 4.350 0.001 0.000 0.250 101 T C 0.660 175.339 174.700 -0.035 0.000 1.074 101 T CA -0.072 62.014 62.100 -0.024 0.000 0.988 101 T CB 0.342 69.194 68.868 -0.028 0.000 0.988 101 T HN 0.329 nan 8.240 nan 0.000 0.530 102 I N 2.521 123.062 120.570 -0.048 0.000 2.337 102 I HA 0.427 4.598 4.170 0.001 0.000 0.285 102 I C 0.645 176.751 176.117 -0.018 0.000 1.041 102 I CA -0.828 60.439 61.300 -0.055 0.000 1.199 102 I CB 1.129 39.064 38.000 -0.110 0.000 1.370 102 I HN -0.054 nan 8.210 nan 0.000 0.470 103 R N 3.195 123.698 120.500 0.006 0.000 2.487 103 R HA 0.286 4.626 4.340 0.001 0.000 0.272 103 R C 0.093 176.423 176.300 0.050 0.000 0.928 103 R CA 0.058 56.182 56.100 0.041 0.000 1.077 103 R CB 0.594 30.913 30.300 0.032 0.000 1.265 103 R HN 0.667 nan 8.270 nan 0.000 0.537 104 S N -2.128 113.589 115.700 0.028 0.000 2.636 104 S HA 0.539 5.010 4.470 0.001 0.000 0.268 104 S C 0.702 175.303 174.600 0.002 0.000 1.159 104 S CA -0.236 57.981 58.200 0.027 0.000 0.815 104 S CB 1.207 64.413 63.200 0.011 0.000 1.130 104 S HN -0.051 nan 8.310 nan 0.000 0.471 105 A N 1.623 124.441 122.820 -0.003 0.000 1.917 105 A HA -0.026 4.295 4.320 0.001 0.000 0.219 105 A C 2.174 179.679 177.584 -0.133 0.000 1.182 105 A CA 2.541 54.546 52.037 -0.054 0.000 0.633 105 A CB -1.716 17.244 19.000 -0.067 0.000 0.819 105 A HN 1.094 nan 8.150 nan 0.000 0.448 106 S N 0.279 115.908 115.700 -0.118 0.000 2.400 106 S HA -0.160 4.310 4.470 0.001 0.000 0.232 106 S C 1.473 175.994 174.600 -0.132 0.000 1.025 106 S CA 1.355 59.471 58.200 -0.139 0.000 0.993 106 S CB -0.435 62.706 63.200 -0.099 0.000 0.808 106 S HN 0.641 nan 8.310 nan 0.000 0.478 107 D N 1.336 121.680 120.400 -0.093 0.000 2.219 107 D HA 0.002 4.642 4.640 0.001 0.000 0.205 107 D C 1.802 178.047 176.300 -0.093 0.000 0.970 107 D CA 0.745 54.695 54.000 -0.083 0.000 0.851 107 D CB -0.215 40.551 40.800 -0.057 0.000 0.943 107 D HN 0.406 nan 8.370 nan 0.000 0.488 108 I N 0.805 121.322 120.570 -0.089 0.000 2.252 108 I HA -0.215 3.956 4.170 0.001 0.000 0.245 108 I C 2.700 178.759 176.117 -0.096 0.000 1.102 108 I CA 0.703 61.980 61.300 -0.039 0.000 1.385 108 I CB -0.245 37.772 38.000 0.029 0.000 1.064 108 I HN -0.114 nan 8.210 nan 0.000 0.414 109 R N 1.229 121.527 120.500 -0.338 0.000 2.091 109 R HA -0.221 4.119 4.340 0.001 0.000 0.238 109 R C 1.850 177.918 176.300 -0.387 0.000 1.136 109 R CA 2.091 57.752 56.100 -0.732 0.000 0.959 109 R CB -0.222 29.713 30.300 -0.608 0.000 0.856 109 R HN 0.308 nan 8.270 nan 0.000 0.437 110 D N -0.149 120.125 120.400 -0.210 0.000 2.149 110 D HA -0.133 4.507 4.640 0.001 0.000 0.198 110 D C 1.920 178.171 176.300 -0.081 0.000 0.990 110 D CA 1.161 55.085 54.000 -0.127 0.000 0.839 110 D CB -0.094 40.648 40.800 -0.096 0.000 0.948 110 D HN 0.126 nan 8.370 nan 0.000 0.460 111 V N 0.667 120.548 119.914 -0.055 0.000 2.295 111 V HA -0.248 3.872 4.120 0.001 0.000 0.246 111 V C 2.177 178.222 176.094 -0.081 0.000 1.049 111 V CA 1.358 63.617 62.300 -0.069 0.000 1.024 111 V CB -0.578 31.189 31.823 -0.092 0.000 0.648 111 V HN 0.059 nan 8.190 nan 0.000 0.447 112 F N -0.280 119.556 119.950 -0.190 0.000 2.113 112 F HA -0.094 4.433 4.527 0.001 0.000 0.297 112 F C 2.214 177.947 175.800 -0.111 0.000 1.103 112 F CA 1.495 59.415 58.000 -0.133 0.000 1.248 112 F CB -0.621 38.273 39.000 -0.177 0.000 0.999 112 F HN 0.042 nan 8.300 nan 0.000 0.475 113 I N 0.002 120.588 120.570 0.026 0.000 2.208 113 I HA -0.347 3.823 4.170 0.001 0.000 0.245 113 I C 2.094 178.206 176.117 -0.009 0.000 1.097 113 I CA 1.450 62.747 61.300 -0.005 0.000 1.363 113 I CB -0.560 37.408 38.000 -0.053 0.000 1.051 113 I HN 0.236 nan 8.210 nan 0.000 0.413 114 N N 0.801 119.484 118.700 -0.029 0.000 2.381 114 N HA -0.086 4.655 4.740 0.001 0.000 0.182 114 N C 1.688 177.179 175.510 -0.032 0.000 1.025 114 N CA 1.176 54.207 53.050 -0.032 0.000 0.888 114 N CB 0.059 38.521 38.487 -0.043 0.000 0.965 114 N HN 0.330 nan 8.380 nan 0.000 0.438 115 A N 0.148 122.942 122.820 -0.043 0.000 2.208 115 A HA 0.318 4.638 4.320 0.001 0.000 0.209 115 A C 1.537 179.114 177.584 -0.012 0.000 1.161 115 A CA 1.018 53.027 52.037 -0.047 0.000 0.782 115 A CB 0.060 18.996 19.000 -0.107 0.000 0.816 115 A HN 0.335 nan 8.150 nan 0.000 0.477 116 G N -1.373 107.432 108.800 0.008 0.000 2.192 116 G HA2 -0.123 3.837 3.960 0.001 0.000 0.193 116 G HA3 -0.123 3.837 3.960 0.001 0.000 0.193 116 G C -0.065 174.863 174.900 0.047 0.000 0.999 116 G CA -0.067 45.046 45.100 0.022 0.000 0.659 116 G HN 0.235 nan 8.290 nan 0.000 0.503 117 I N 1.707 122.325 120.570 0.079 0.000 2.474 117 I HA 0.290 4.461 4.170 0.001 0.000 0.287 117 I C 0.894 177.070 176.117 0.099 0.000 1.048 117 I CA -0.514 60.861 61.300 0.125 0.000 1.383 117 I CB 0.871 39.019 38.000 0.247 0.000 1.412 117 I HN 0.079 nan 8.210 nan 0.000 0.531 118 K N 3.884 124.337 120.400 0.088 0.000 2.326 118 K HA 0.202 4.522 4.320 0.001 0.000 0.275 118 K C 1.321 177.972 176.600 0.084 0.000 1.018 118 K CA -0.008 56.319 56.287 0.066 0.000 0.962 118 K CB 0.767 33.299 32.500 0.053 0.000 0.953 118 K HN 0.811 nan 8.250 nan 0.000 0.475 119 G N 2.505 111.336 108.800 0.051 0.000 2.476 119 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 119 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 119 G C 1.058 176.010 174.900 0.088 0.000 1.164 119 G CA 0.844 45.975 45.100 0.051 0.000 0.768 119 G HN 0.629 nan 8.290 nan 0.000 0.560 120 E N 0.184 120.420 120.200 0.060 0.000 2.118 120 E HA -0.070 4.280 4.350 0.001 0.000 0.195 120 E C 2.291 178.930 176.600 0.066 0.000 0.992 120 E CA 1.282 57.714 56.400 0.053 0.000 0.804 120 E CB -0.181 29.540 29.700 0.036 0.000 0.741 120 E HN 0.527 nan 8.360 nan 0.000 0.458 121 E N -0.471 119.777 120.200 0.080 0.000 2.072 121 E HA -0.188 4.162 4.350 0.001 0.000 0.191 121 E C 1.864 178.521 176.600 0.095 0.000 0.985 121 E CA 0.978 57.425 56.400 0.079 0.000 0.801 121 E CB -0.398 29.353 29.700 0.084 0.000 0.750 121 E HN 0.436 nan 8.360 nan 0.000 0.452 122 Y N 1.234 121.535 120.300 0.002 0.000 2.145 122 Y HA -0.203 4.347 4.550 0.001 0.000 0.286 122 Y C 1.725 177.624 175.900 -0.002 0.000 1.145 122 Y CA 2.300 60.377 58.100 -0.037 0.000 1.148 122 Y CB -0.226 38.175 38.460 -0.098 0.000 0.981 122 Y HN 0.070 nan 8.280 nan 0.000 0.507 123 D N 0.259 120.729 120.400 0.117 0.000 2.123 123 D HA -0.207 4.434 4.640 0.001 0.000 0.196 123 D C 2.269 178.589 176.300 0.033 0.000 0.992 123 D CA 1.494 55.522 54.000 0.047 0.000 0.833 123 D CB -0.615 40.218 40.800 0.056 0.000 0.954 123 D HN 0.511 nan 8.370 nan 0.000 0.455 124 A N 1.209 124.043 122.820 0.023 0.000 1.877 124 A HA -0.044 4.277 4.320 0.001 0.000 0.216 124 A C 2.354 179.930 177.584 -0.013 0.000 1.186 124 A CA 2.291 54.337 52.037 0.015 0.000 0.620 124 A CB -0.722 18.288 19.000 0.018 0.000 0.822 124 A HN 0.244 nan 8.150 nan 0.000 0.443 125 A N -1.379 121.409 122.820 -0.054 0.000 1.902 125 A HA -0.181 4.140 4.320 0.001 0.000 0.217 125 A C 2.090 179.582 177.584 -0.152 0.000 1.181 125 A CA 1.332 53.306 52.037 -0.105 0.000 0.623 125 A CB -0.962 17.959 19.000 -0.131 0.000 0.818 125 A HN 0.845 nan 8.150 nan 0.000 0.443 126 W N 1.268 122.324 121.300 -0.406 0.000 2.325 126 W HA -0.178 4.483 4.660 0.001 0.000 0.299 126 W C 0.874 177.263 176.519 -0.216 0.000 1.215 126 W CA 2.001 59.100 57.345 -0.408 0.000 1.244 126 W CB -0.239 28.920 29.460 -0.501 0.000 1.140 126 W HN 0.402 nan 8.180 nan 0.000 0.523 127 N N 0.736 119.441 118.700 0.007 0.000 2.280 127 N HA -0.061 4.679 4.740 0.001 0.000 0.192 127 N C 0.693 176.179 175.510 -0.040 0.000 1.109 127 N CA 0.697 53.740 53.050 -0.012 0.000 0.855 127 N CB 0.162 38.694 38.487 0.075 0.000 0.974 127 N HN -0.030 nan 8.380 nan 0.000 0.482 128 S N 0.066 115.727 115.700 -0.064 0.000 2.580 128 S HA 0.023 4.494 4.470 0.001 0.000 0.266 128 S C 1.089 175.689 174.600 -0.000 0.000 1.354 128 S CA -0.573 57.616 58.200 -0.019 0.000 1.008 128 S CB 0.563 63.740 63.200 -0.038 0.000 0.898 128 S HN 0.189 nan 8.310 nan 0.000 0.555 129 F N 1.899 121.801 119.950 -0.080 0.000 2.259 129 F HA 0.051 4.578 4.527 0.001 0.000 0.298 129 F C 1.893 177.643 175.800 -0.084 0.000 1.088 129 F CA 1.031 58.986 58.000 -0.075 0.000 1.358 129 F CB -0.734 38.234 39.000 -0.053 0.000 1.040 129 F HN 0.416 nan 8.300 nan 0.000 0.505 130 V N -0.208 119.597 119.914 -0.182 0.000 2.287 130 V HA -0.306 3.814 4.120 0.001 0.000 0.248 130 V C 2.434 178.347 176.094 -0.302 0.000 1.053 130 V CA 1.818 63.957 62.300 -0.268 0.000 1.027 130 V CB -1.004 30.749 31.823 -0.116 0.000 0.646 130 V HN 0.267 nan 8.190 nan 0.000 0.447 131 V N 0.179 119.941 119.914 -0.253 0.000 2.307 131 V HA -0.232 3.888 4.120 0.001 0.000 0.245 131 V C 2.962 178.867 176.094 -0.314 0.000 1.045 131 V CA 2.506 64.634 62.300 -0.285 0.000 1.024 131 V CB -1.098 30.531 31.823 -0.324 0.000 0.651 131 V HN 0.662 nan 8.190 nan 0.000 0.449 132 K N -0.433 119.786 120.400 -0.302 0.000 2.152 132 K HA -0.243 4.078 4.320 0.001 0.000 0.206 132 K C 2.396 178.822 176.600 -0.290 0.000 1.048 132 K CA 2.060 58.189 56.287 -0.264 0.000 0.933 132 K CB -1.149 31.252 32.500 -0.166 0.000 0.721 132 K HN 0.477 nan 8.250 nan 0.000 0.447 133 S N 0.069 115.516 115.700 -0.422 0.000 2.345 133 S HA -0.029 4.441 4.470 0.001 0.000 0.220 133 S C 2.090 176.519 174.600 -0.285 0.000 1.031 133 S CA 1.135 59.084 58.200 -0.417 0.000 0.996 133 S CB -0.298 62.522 63.200 -0.633 0.000 0.882 133 S HN 0.503 nan 8.310 nan 0.000 0.445 134 L N 1.184 122.241 121.223 -0.276 0.000 2.081 134 L HA -0.104 4.237 4.340 0.001 0.000 0.212 134 L C 2.463 179.188 176.870 -0.242 0.000 1.080 134 L CA 1.056 55.755 54.840 -0.235 0.000 0.754 134 L CB -0.561 41.372 42.059 -0.209 0.000 0.893 134 L HN 0.252 nan 8.230 nan 0.000 0.433 135 V N -0.180 119.600 119.914 -0.224 0.000 2.295 135 V HA -0.286 3.834 4.120 0.001 0.000 0.246 135 V C 2.713 178.713 176.094 -0.157 0.000 1.049 135 V CA 1.803 63.993 62.300 -0.184 0.000 1.024 135 V CB -0.793 30.913 31.823 -0.194 0.000 0.648 135 V HN 0.496 nan 8.190 nan 0.000 0.447 136 A N -1.045 121.682 122.820 -0.154 0.000 1.902 136 A HA -0.309 4.011 4.320 0.001 0.000 0.217 136 A C 2.226 179.744 177.584 -0.110 0.000 1.181 136 A CA 2.139 54.108 52.037 -0.112 0.000 0.623 136 A CB -0.533 18.404 19.000 -0.105 0.000 0.818 136 A HN 0.594 nan 8.150 nan 0.000 0.443 137 Q N -0.714 118.992 119.800 -0.156 0.000 2.050 137 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 137 Q C 2.309 178.171 176.000 -0.230 0.000 0.980 137 Q CA 1.855 57.563 55.803 -0.159 0.000 0.840 137 Q CB -0.147 28.481 28.738 -0.184 0.000 0.898 137 Q HN 0.805 nan 8.270 nan 0.000 0.424 138 Q N -0.021 119.541 119.800 -0.396 0.000 2.050 138 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 138 Q C 1.932 177.931 176.000 -0.002 0.000 0.980 138 Q CA 1.572 57.133 55.803 -0.402 0.000 0.840 138 Q CB -0.019 28.527 28.738 -0.319 0.000 0.898 138 Q HN 0.459 nan 8.270 nan 0.000 0.424 139 E N 0.899 121.084 120.200 -0.025 0.000 2.077 139 E HA -0.206 4.144 4.350 0.001 0.000 0.193 139 E C 1.959 178.581 176.600 0.036 0.000 0.989 139 E CA 0.959 57.370 56.400 0.019 0.000 0.800 139 E CB -0.058 29.637 29.700 -0.008 0.000 0.746 139 E HN 0.200 nan 8.360 nan 0.000 0.452 140 K N 1.029 121.441 120.400 0.020 0.000 2.026 140 K HA -0.143 4.178 4.320 0.001 0.000 0.208 140 K C 2.225 178.871 176.600 0.077 0.000 1.048 140 K CA 1.205 57.511 56.287 0.031 0.000 0.929 140 K CB -0.152 32.358 32.500 0.016 0.000 0.713 140 K HN 0.078 nan 8.250 nan 0.000 0.439 141 A N 1.193 124.109 122.820 0.160 0.000 1.917 141 A HA -0.184 4.137 4.320 0.001 0.000 0.219 141 A C 2.371 180.109 177.584 0.258 0.000 1.182 141 A CA 2.192 54.402 52.037 0.289 0.000 0.633 141 A CB -0.991 18.337 19.000 0.547 0.000 0.819 141 A HN 0.538 nan 8.150 nan 0.000 0.448 142 A N -0.397 122.534 122.820 0.184 0.000 1.902 142 A HA 0.179 4.499 4.320 0.001 0.000 0.217 142 A C 2.507 180.017 177.584 -0.123 0.000 1.181 142 A CA 2.094 54.004 52.037 -0.212 0.000 0.623 142 A CB -0.985 17.898 19.000 -0.195 0.000 0.818 142 A HN 1.090 nan 8.150 nan 0.000 0.443 143 A N 0.043 122.844 122.820 -0.031 0.000 1.902 143 A HA -0.174 4.147 4.320 0.001 0.000 0.217 143 A C 1.758 179.318 177.584 -0.041 0.000 1.181 143 A CA 1.841 53.860 52.037 -0.031 0.000 0.623 143 A CB -0.599 18.396 19.000 -0.008 0.000 0.818 143 A HN 0.436 nan 8.150 nan 0.000 0.443 144 D N -0.347 120.036 120.400 -0.028 0.000 2.182 144 D HA -0.118 4.522 4.640 0.001 0.000 0.201 144 D C 1.881 178.137 176.300 -0.073 0.000 0.986 144 D CA 1.877 55.856 54.000 -0.034 0.000 0.847 144 D CB -0.211 40.582 40.800 -0.012 0.000 0.942 144 D HN 0.489 nan 8.370 nan 0.000 0.467 145 V N -2.596 117.235 119.914 -0.138 0.000 3.647 145 V HA 0.156 4.277 4.120 0.001 0.000 0.279 145 V C 0.241 176.274 176.094 -0.103 0.000 1.314 145 V CA -0.186 61.992 62.300 -0.203 0.000 1.125 145 V CB -0.617 30.844 31.823 -0.603 0.000 0.907 145 V HN 0.067 nan 8.190 nan 0.000 0.434 146 Q N 0.067 119.814 119.800 -0.089 0.000 2.452 146 Q HA -0.210 4.131 4.340 0.001 0.000 0.318 146 Q C -0.111 175.850 176.000 -0.065 0.000 1.386 146 Q CA 0.529 56.292 55.803 -0.066 0.000 0.872 146 Q CB -1.434 27.283 28.738 -0.035 0.000 1.151 146 Q HN 0.642 nan 8.270 nan 0.000 0.417 147 L N -0.116 121.041 121.223 -0.110 0.000 2.559 147 L HA 0.081 4.422 4.340 0.001 0.000 0.274 147 L C 1.523 178.286 176.870 -0.178 0.000 1.205 147 L CA 2.043 56.834 54.840 -0.083 0.000 0.907 147 L CB 0.638 42.585 42.059 -0.186 0.000 1.153 147 L HN 0.370 nan 8.230 nan 0.000 0.490 148 R N 3.816 124.237 120.500 -0.131 0.000 2.175 148 R HA 0.586 4.926 4.340 0.001 0.000 0.202 148 R C 0.798 176.917 176.300 -0.302 0.000 1.018 148 R CA 0.778 56.730 56.100 -0.247 0.000 1.029 148 R CB -0.615 29.616 30.300 -0.114 0.000 0.959 148 R HN 0.872 nan 8.270 nan 0.000 0.480 149 G N -1.307 107.466 108.800 -0.045 0.000 2.649 149 G HA2 0.548 4.509 3.960 0.001 0.000 0.290 149 G HA3 0.548 4.509 3.960 0.001 0.000 0.290 149 G C -1.179 173.874 174.900 0.255 0.000 1.426 149 G CA 0.264 45.441 45.100 0.128 0.000 0.794 149 G HN 0.994 nan 8.290 nan 0.000 0.483 150 V N -2.131 117.928 119.914 0.243 0.000 3.040 150 V HA 0.914 5.034 4.120 0.001 0.000 0.312 150 V C -2.407 173.727 176.094 0.066 0.000 1.115 150 V CA -2.130 60.274 62.300 0.174 0.000 0.998 150 V CB 1.836 33.734 31.823 0.125 0.000 1.042 150 V HN 0.781 nan 8.190 nan 0.000 0.433 151 P HA 0.654 nan 4.420 nan 0.000 0.274 151 P C -0.639 176.778 177.300 0.194 0.000 1.237 151 P CA -0.059 63.093 63.100 0.087 0.000 0.793 151 P CB 1.512 33.151 31.700 -0.101 0.000 0.977 152 A N 1.624 124.628 122.820 0.306 0.000 2.574 152 A HA 0.709 5.029 4.320 0.001 0.000 0.297 152 A C -1.223 176.553 177.584 0.320 0.000 1.062 152 A CA -0.657 51.549 52.037 0.282 0.000 0.686 152 A CB 1.700 20.915 19.000 0.359 0.000 1.285 152 A HN 0.599 nan 8.150 nan 0.000 0.403 153 M N 1.747 121.392 119.600 0.077 0.000 2.326 153 M HA 0.743 5.224 4.480 0.001 0.000 0.292 153 M C -2.208 174.002 176.300 -0.150 0.000 1.081 153 M CA -0.352 55.022 55.300 0.123 0.000 0.919 153 M CB 1.410 34.121 32.600 0.185 0.000 1.634 153 M HN 0.639 nan 8.290 nan 0.000 0.451 154 F N 3.065 123.104 119.950 0.149 0.000 2.546 154 F HA 0.739 5.267 4.527 0.001 0.000 0.320 154 F C -0.541 175.302 175.800 0.071 0.000 1.076 154 F CA -0.846 57.231 58.000 0.127 0.000 0.928 154 F CB 2.032 41.124 39.000 0.153 0.000 1.189 154 F HN 0.159 nan 8.300 nan 0.000 0.465 155 V N 2.550 122.608 119.914 0.240 0.000 2.540 155 V HA 0.306 4.426 4.120 0.001 0.000 0.302 155 V C -0.204 175.963 176.094 0.122 0.000 1.035 155 V CA -1.251 61.139 62.300 0.150 0.000 0.873 155 V CB 1.474 33.370 31.823 0.122 0.000 0.992 155 V HN 0.846 nan 8.190 nan 0.000 0.428 156 N N 3.264 122.003 118.700 0.065 0.000 2.693 156 N HA -0.221 4.520 4.740 0.001 0.000 0.249 156 N C 1.245 176.745 175.510 -0.017 0.000 1.119 156 N CA 1.434 54.493 53.050 0.014 0.000 0.717 156 N CB -1.055 37.437 38.487 0.008 0.000 1.071 156 N HN 1.601 nan 8.380 nan 0.000 0.555 157 G N -0.558 108.261 108.800 0.032 0.000 2.296 157 G HA2 -0.389 3.571 3.960 0.001 0.000 0.282 157 G HA3 -0.389 3.571 3.960 0.001 0.000 0.282 157 G C 0.781 175.663 174.900 -0.029 0.000 1.014 157 G CA 1.420 46.532 45.100 0.020 0.000 0.812 157 G HN 0.626 nan 8.290 nan 0.000 0.508 158 K N -1.969 118.362 120.400 -0.115 0.000 2.485 158 K HA 0.279 4.600 4.320 0.001 0.000 0.200 158 K C -0.077 176.312 176.600 -0.351 0.000 1.352 158 K CA -0.001 56.077 56.287 -0.349 0.000 0.953 158 K CB 0.660 32.729 32.500 -0.717 0.000 1.387 158 K HN 0.289 nan 8.250 nan 0.000 0.512 159 Y N 1.219 121.620 120.300 0.168 0.000 2.446 159 Y HA 0.417 4.968 4.550 0.001 0.000 0.338 159 Y C -0.381 175.607 175.900 0.147 0.000 1.055 159 Y CA -0.909 57.304 58.100 0.188 0.000 1.101 159 Y CB 1.577 40.107 38.460 0.117 0.000 1.221 159 Y HN -0.077 nan 8.280 nan 0.000 0.460 160 Q N 2.173 122.118 119.800 0.242 0.000 2.340 160 Q HA 0.506 4.847 4.340 0.001 0.000 0.268 160 Q C -1.760 174.227 176.000 -0.022 0.000 1.031 160 Q CA -1.021 54.716 55.803 -0.110 0.000 0.804 160 Q CB 1.446 30.026 28.738 -0.262 0.000 1.286 160 Q HN 0.713 nan 8.270 nan 0.000 0.448 161 L N 3.314 124.465 121.223 -0.120 0.000 2.456 161 L HA 0.190 4.530 4.340 0.001 0.000 0.272 161 L C -0.018 176.848 176.870 -0.007 0.000 1.189 161 L CA 0.502 55.289 54.840 -0.089 0.000 0.846 161 L CB 0.426 42.317 42.059 -0.281 0.000 1.111 161 L HN 0.600 nan 8.230 nan 0.000 0.475 162 N N 2.948 121.676 118.700 0.047 0.000 2.696 162 N HA 0.380 5.120 4.740 0.001 0.000 0.246 162 N C -2.180 173.430 175.510 0.166 0.000 1.057 162 N CA -1.608 51.499 53.050 0.095 0.000 0.867 162 N CB 1.370 39.897 38.487 0.068 0.000 1.141 162 N HN 0.185 nan 8.380 nan 0.000 0.517 163 P HA -0.126 nan 4.420 nan 0.000 0.218 163 P C 0.858 178.361 177.300 0.338 0.000 1.148 163 P CA 1.098 64.484 63.100 0.475 0.000 0.822 163 P CB 0.378 32.459 31.700 0.634 0.000 0.784 164 Q N -0.880 119.043 119.800 0.205 0.000 2.234 164 Q HA -0.034 4.306 4.340 0.001 0.000 0.206 164 Q C 2.023 178.090 176.000 0.112 0.000 0.980 164 Q CA 1.661 57.539 55.803 0.125 0.000 0.869 164 Q CB -1.274 27.514 28.738 0.083 0.000 0.912 164 Q HN 0.243 nan 8.270 nan 0.000 0.436 165 G N -1.322 107.553 108.800 0.125 0.000 3.314 165 G HA2 0.259 4.220 3.960 0.001 0.000 0.238 165 G HA3 0.259 4.220 3.960 0.001 0.000 0.238 165 G C 0.013 174.991 174.900 0.130 0.000 1.184 165 G CA -0.215 44.944 45.100 0.099 0.000 0.806 165 G HN 0.124 nan 8.290 nan 0.000 0.536 166 M N 0.108 119.828 119.600 0.199 0.000 2.644 166 M HA 0.261 4.741 4.480 0.001 0.000 0.316 166 M C -0.627 175.819 176.300 0.245 0.000 1.200 166 M CA -0.806 54.646 55.300 0.254 0.000 0.944 166 M CB 2.006 34.849 32.600 0.404 0.000 1.691 166 M HN -0.076 nan 8.290 nan 0.000 0.471 167 D N 1.307 121.840 120.400 0.221 0.000 2.389 167 D HA 0.004 4.644 4.640 0.001 0.000 0.263 167 D C 0.122 176.540 176.300 0.196 0.000 1.255 167 D CA 0.457 54.555 54.000 0.162 0.000 0.914 167 D CB 0.913 41.786 40.800 0.122 0.000 1.116 167 D HN 0.610 nan 8.370 nan 0.000 0.502 168 T N 1.220 115.810 114.554 0.060 0.000 3.037 168 T HA -0.087 4.264 4.350 0.001 0.000 0.251 168 T C 2.111 176.783 174.700 -0.046 0.000 1.079 168 T CA 0.452 62.506 62.100 -0.077 0.000 1.067 168 T CB 0.123 68.900 68.868 -0.152 0.000 0.948 168 T HN 0.467 nan 8.240 nan 0.000 0.496 169 S N 2.490 118.189 115.700 -0.002 0.000 2.372 169 S HA -0.154 4.316 4.470 0.001 0.000 0.227 169 S C 1.028 175.631 174.600 0.004 0.000 1.044 169 S CA 0.978 59.176 58.200 -0.002 0.000 1.050 169 S CB -0.524 62.681 63.200 0.008 0.000 0.901 169 S HN 0.513 nan 8.310 nan 0.000 0.447 170 N N 0.083 118.802 118.700 0.032 0.000 2.407 170 N HA 0.270 5.011 4.740 0.001 0.000 0.277 170 N C 0.434 175.991 175.510 0.079 0.000 0.995 170 N CA -0.483 52.591 53.050 0.040 0.000 0.903 170 N CB 1.292 39.803 38.487 0.041 0.000 1.218 170 N HN 0.032 nan 8.380 nan 0.000 0.487 171 M N 1.644 121.279 119.600 0.059 0.000 2.229 171 M HA -0.072 4.409 4.480 0.001 0.000 0.264 171 M C 0.869 177.252 176.300 0.138 0.000 1.063 171 M CA 1.098 56.462 55.300 0.107 0.000 1.114 171 M CB -0.704 31.921 32.600 0.042 0.000 1.387 171 M HN 0.508 nan 8.290 nan 0.000 0.420 172 D N 0.070 120.517 120.400 0.077 0.000 2.117 172 D HA -0.085 4.555 4.640 0.001 0.000 0.198 172 D C 2.285 178.619 176.300 0.056 0.000 0.982 172 D CA 1.049 55.080 54.000 0.053 0.000 0.828 172 D CB -0.089 40.730 40.800 0.032 0.000 0.967 172 D HN 0.156 nan 8.370 nan 0.000 0.464 173 V N 1.151 121.110 119.914 0.074 0.000 2.307 173 V HA -0.224 3.897 4.120 0.001 0.000 0.245 173 V C 2.191 178.343 176.094 0.097 0.000 1.045 173 V CA 1.236 63.578 62.300 0.070 0.000 1.024 173 V CB -0.585 31.279 31.823 0.069 0.000 0.651 173 V HN 0.075 nan 8.190 nan 0.000 0.449 174 F N 1.033 120.989 119.950 0.010 0.000 2.069 174 F HA -0.221 4.306 4.527 0.001 0.000 0.298 174 F C 2.257 178.071 175.800 0.024 0.000 1.113 174 F CA 2.083 60.097 58.000 0.023 0.000 1.214 174 F CB -0.681 38.320 39.000 0.001 0.000 0.978 174 F HN -0.028 nan 8.300 nan 0.000 0.474 175 V N 0.713 120.542 119.914 -0.142 0.000 2.252 175 V HA -0.359 3.762 4.120 0.001 0.000 0.249 175 V C 2.525 178.504 176.094 -0.192 0.000 1.056 175 V CA 2.268 64.407 62.300 -0.269 0.000 1.022 175 V CB -0.894 30.871 31.823 -0.096 0.000 0.641 175 V HN 0.405 nan 8.190 nan 0.000 0.445 176 Q N -0.484 119.263 119.800 -0.088 0.000 2.167 176 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 176 Q C 2.196 178.173 176.000 -0.038 0.000 0.970 176 Q CA 1.651 57.427 55.803 -0.046 0.000 0.855 176 Q CB -0.425 28.304 28.738 -0.014 0.000 0.911 176 Q HN 0.780 nan 8.270 nan 0.000 0.438 177 Q N -0.584 119.185 119.800 -0.052 0.000 2.119 177 Q HA -0.181 4.159 4.340 0.001 0.000 0.201 177 Q C 1.810 177.779 176.000 -0.052 0.000 0.972 177 Q CA 0.975 56.773 55.803 -0.008 0.000 0.847 177 Q CB -0.075 28.674 28.738 0.018 0.000 0.903 177 Q HN 0.357 nan 8.270 nan 0.000 0.433 178 Y N 0.333 120.426 120.300 -0.346 0.000 2.145 178 Y HA -0.215 4.335 4.550 0.001 0.000 0.286 178 Y C 2.149 177.911 175.900 -0.230 0.000 1.145 178 Y CA 1.788 59.666 58.100 -0.369 0.000 1.148 178 Y CB -0.467 37.598 38.460 -0.659 0.000 0.981 178 Y HN 0.235 nan 8.280 nan 0.000 0.507 179 A N -0.050 122.791 122.820 0.035 0.000 1.902 179 A HA -0.202 4.118 4.320 0.001 0.000 0.217 179 A C 1.904 179.454 177.584 -0.056 0.000 1.181 179 A CA 2.069 54.109 52.037 0.005 0.000 0.623 179 A CB -0.818 18.178 19.000 -0.007 0.000 0.818 179 A HN 0.526 nan 8.150 nan 0.000 0.443 180 D N -0.659 119.713 120.400 -0.047 0.000 2.144 180 D HA -0.072 4.568 4.640 0.001 0.000 0.200 180 D C 1.983 178.153 176.300 -0.217 0.000 0.978 180 D CA 1.711 55.689 54.000 -0.036 0.000 0.833 180 D CB -0.626 40.232 40.800 0.096 0.000 0.961 180 D HN 0.406 nan 8.370 nan 0.000 0.470 181 T N 0.506 114.867 114.554 -0.320 0.000 2.746 181 T HA -0.085 4.265 4.350 0.001 0.000 0.267 181 T C 2.264 176.699 174.700 -0.442 0.000 1.039 181 T CA 0.683 62.420 62.100 -0.606 0.000 1.142 181 T CB -0.255 68.358 68.868 -0.426 0.000 0.866 181 T HN -0.020 nan 8.240 nan 0.000 0.444 182 V N 1.635 121.361 119.914 -0.312 0.000 2.295 182 V HA -0.201 3.920 4.120 0.001 0.000 0.246 182 V C 2.501 178.485 176.094 -0.182 0.000 1.049 182 V CA 1.850 64.016 62.300 -0.223 0.000 1.024 182 V CB -0.570 31.175 31.823 -0.130 0.000 0.648 182 V HN 0.443 nan 8.190 nan 0.000 0.447 183 K N -0.636 119.678 120.400 -0.144 0.000 2.032 183 K HA -0.271 4.050 4.320 0.001 0.000 0.209 183 K C 2.293 178.812 176.600 -0.135 0.000 1.048 183 K CA 2.144 58.369 56.287 -0.105 0.000 0.927 183 K CB -0.486 31.981 32.500 -0.054 0.000 0.712 183 K HN 0.491 nan 8.250 nan 0.000 0.441 184 Y N 1.587 121.694 120.300 -0.323 0.000 2.081 184 Y HA -0.263 4.288 4.550 0.001 0.000 0.280 184 Y C 1.718 177.395 175.900 -0.370 0.000 1.163 184 Y CA 1.921 59.802 58.100 -0.365 0.000 1.135 184 Y CB -0.372 37.672 38.460 -0.693 0.000 0.970 184 Y HN 0.048 nan 8.280 nan 0.000 0.498 185 L N -0.082 120.817 121.223 -0.540 0.000 2.046 185 L HA -0.220 4.120 4.340 0.001 0.000 0.208 185 L C 2.729 179.408 176.870 -0.318 0.000 1.077 185 L CA 1.640 56.120 54.840 -0.601 0.000 0.747 185 L CB -0.946 40.816 42.059 -0.494 0.000 0.896 185 L HN 0.410 nan 8.230 nan 0.000 0.432 186 S N -0.772 114.805 115.700 -0.205 0.000 2.442 186 S HA -0.182 4.289 4.470 0.001 0.000 0.236 186 S C 1.373 175.902 174.600 -0.118 0.000 1.007 186 S CA 0.866 59.002 58.200 -0.108 0.000 0.965 186 S CB -0.377 62.776 63.200 -0.078 0.000 0.773 186 S HN 0.492 nan 8.310 nan 0.000 0.504 187 E N 1.589 121.673 120.200 -0.193 0.000 2.359 187 E HA 0.181 4.532 4.350 0.001 0.000 0.187 187 E C 0.184 176.671 176.600 -0.189 0.000 1.081 187 E CA -0.112 56.187 56.400 -0.168 0.000 0.929 187 E CB -0.035 29.568 29.700 -0.162 0.000 1.086 187 E HN 0.789 nan 8.360 nan 0.000 0.462 188 K N 0.000 120.299 120.400 -0.168 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 188 K CB 0.000 32.366 32.500 -0.223 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543