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 1kko_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIKQALFTAG YSSFYFDDQQ AIKNGAGHDG FIYTGDPVTP GFTSVRQAGE DATA SEQUENCE CVSVQLILEN GAVAVGDCAA VQYSGAGGRD PLFLAEHFIP FLNDHIKPLL DATA SEQUENCE EGRDVDAFLP NARFFDKLRI DGNLLHTAVR YGLSQALLDA TALASGRLKT DATA SEQUENCE EVVcDEWQLP cVPEAIPLFG QSGDDRYIAV DKXILKGVDV LPHALINNVE DATA SEQUENCE EKLGFKGEKL REYVRWLSDR ILSLRSSPRY HPTLHIDVYG TIGLIFDXDP DATA SEQUENCE VRCAEYIASL EKEAQGLPLY IEGPVDAGNK PDQIRXLTAI TKELTRLGSG DATA SEQUENCE VKIVADEWCN TYQDIVDFTD AGSCHXVQIK TPDLGGIHNI VDAVLYCNKH DATA SEQUENCE GXEAYQGGTC NETEISARTC VHVALAARPX RXLIKPGXGF DEGLNIVFNE DATA SEQUENCE XNRTIALLQT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.604 176.600 0.007 0.000 0.988 2 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2 K CB 0.000 32.502 32.500 0.003 0.000 1.064 3 I N 2.605 123.182 120.570 0.013 0.000 2.533 3 I HA 0.028 4.198 4.170 0.000 0.000 0.284 3 I C 1.459 177.575 176.117 -0.001 0.000 1.109 3 I CA 0.534 61.838 61.300 0.005 0.000 1.412 3 I CB 0.888 38.898 38.000 0.016 0.000 1.396 3 I HN 0.897 nan 8.210 nan 0.000 0.543 4 K N 5.291 125.685 120.400 -0.011 0.000 2.128 4 K HA 0.128 4.448 4.320 0.000 0.000 0.202 4 K C 0.853 177.442 176.600 -0.019 0.000 1.050 4 K CA 0.744 57.023 56.287 -0.013 0.000 0.966 4 K CB 0.126 32.616 32.500 -0.016 0.000 0.759 4 K HN 0.747 nan 8.250 nan 0.000 0.454 5 Q N -1.399 118.380 119.800 -0.034 0.000 2.340 5 Q HA 0.632 4.972 4.340 0.000 0.000 0.276 5 Q C -2.026 173.917 176.000 -0.094 0.000 1.048 5 Q CA -0.647 55.126 55.803 -0.051 0.000 0.832 5 Q CB 2.481 31.189 28.738 -0.050 0.000 1.373 5 Q HN 0.418 nan 8.270 nan 0.000 0.409 6 A N 4.396 127.136 122.820 -0.134 0.000 2.318 6 A HA 0.728 5.048 4.320 0.000 0.000 0.317 6 A C -1.355 175.961 177.584 -0.448 0.000 1.159 6 A CA -0.559 51.303 52.037 -0.292 0.000 0.799 6 A CB 0.676 19.520 19.000 -0.261 0.000 1.194 6 A HN 0.683 nan 8.150 nan 0.000 0.479 7 L N 1.751 122.652 121.223 -0.536 0.000 2.346 7 L HA 0.679 5.019 4.340 0.000 0.000 0.274 7 L C -1.374 175.097 176.870 -0.665 0.000 1.007 7 L CA -0.502 54.066 54.840 -0.452 0.000 0.818 7 L CB 1.869 43.807 42.059 -0.202 0.000 1.284 7 L HN 0.660 nan 8.230 nan 0.000 0.424 8 F N 0.259 120.222 119.950 0.022 0.000 2.507 8 F HA 0.531 5.058 4.527 0.000 0.000 0.328 8 F C 0.236 176.050 175.800 0.023 0.000 1.136 8 F CA -0.753 57.268 58.000 0.035 0.000 0.930 8 F CB 2.292 41.329 39.000 0.063 0.000 1.166 8 F HN 0.316 nan 8.300 nan 0.000 0.436 9 T N 0.032 114.690 114.554 0.174 0.000 2.881 9 T HA 0.834 5.184 4.350 0.000 0.000 0.290 9 T C -0.336 174.405 174.700 0.068 0.000 1.000 9 T CA -0.942 61.211 62.100 0.089 0.000 0.978 9 T CB 1.602 70.492 68.868 0.036 0.000 0.997 9 T HN 0.811 nan 8.240 nan 0.000 0.443 10 A N 2.184 125.018 122.820 0.024 0.000 2.462 10 A HA 0.753 5.073 4.320 0.000 0.000 0.243 10 A C 0.814 178.347 177.584 -0.086 0.000 1.076 10 A CA 0.183 52.200 52.037 -0.033 0.000 0.773 10 A CB -0.296 18.657 19.000 -0.079 0.000 1.010 10 A HN 1.569 nan 8.150 nan 0.000 0.493 11 G N -0.429 108.296 108.800 -0.124 0.000 2.687 11 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 11 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 11 G C -1.730 173.015 174.900 -0.259 0.000 1.420 11 G CA -0.546 44.453 45.100 -0.168 0.000 0.796 11 G HN 0.490 nan 8.290 nan 0.000 0.485 12 Y N 0.991 121.281 120.300 -0.017 0.000 2.342 12 Y HA 0.545 5.095 4.550 0.000 0.000 0.334 12 Y C 1.234 177.089 175.900 -0.076 0.000 1.067 12 Y CA -0.574 57.488 58.100 -0.063 0.000 1.128 12 Y CB 1.903 40.311 38.460 -0.086 0.000 1.200 12 Y HN 0.662 nan 8.280 nan 0.000 0.464 13 S N -0.049 115.678 115.700 0.045 0.000 2.671 13 S HA 0.242 4.712 4.470 0.000 0.000 0.272 13 S C 0.691 175.250 174.600 -0.068 0.000 1.174 13 S CA -0.660 57.524 58.200 -0.026 0.000 1.004 13 S CB 0.930 64.082 63.200 -0.080 0.000 1.077 13 S HN 0.531 nan 8.310 nan 0.000 0.553 14 S N -0.141 115.534 115.700 -0.042 0.000 2.671 14 S HA 0.371 4.841 4.470 0.000 0.000 0.220 14 S C -0.615 174.041 174.600 0.093 0.000 0.951 14 S CA -0.199 58.000 58.200 -0.001 0.000 0.932 14 S CB -0.843 62.371 63.200 0.023 0.000 0.777 14 S HN 0.571 nan 8.310 nan 0.000 0.508 15 F N -0.704 119.077 119.950 -0.280 0.000 4.112 15 F HA 0.524 5.051 4.527 0.000 0.000 0.305 15 F C -1.752 173.577 175.800 -0.785 0.000 1.347 15 F CA -1.444 56.385 58.000 -0.284 0.000 0.924 15 F CB 0.738 39.725 39.000 -0.021 0.000 1.862 15 F HN -0.081 nan 8.300 nan 0.000 0.462 16 Y N -0.150 119.947 120.300 -0.338 0.000 2.553 16 Y HA 0.527 5.077 4.550 0.000 0.000 0.347 16 Y C -1.275 174.504 175.900 -0.201 0.000 1.019 16 Y CA -1.232 56.668 58.100 -0.334 0.000 1.032 16 Y CB 1.320 39.548 38.460 -0.386 0.000 1.284 16 Y HN 0.047 nan 8.280 nan 0.000 0.466 17 F N 2.001 122.044 119.950 0.154 0.000 2.411 17 F HA 0.360 4.887 4.527 0.000 0.000 0.350 17 F C -0.129 175.882 175.800 0.352 0.000 1.114 17 F CA -0.779 57.329 58.000 0.182 0.000 1.135 17 F CB 0.666 39.674 39.000 0.013 0.000 1.120 17 F HN 0.321 nan 8.300 nan 0.000 0.495 18 D N 1.573 122.267 120.400 0.491 0.000 2.362 18 D HA 0.098 4.738 4.640 0.000 0.000 0.247 18 D C -0.834 175.552 176.300 0.143 0.000 1.050 18 D CA -0.447 53.730 54.000 0.295 0.000 0.839 18 D CB 1.735 42.617 40.800 0.137 0.000 1.283 18 D HN 0.340 nan 8.370 nan 0.000 0.477 19 D N 1.829 122.051 120.400 -0.297 0.000 2.435 19 D HA -0.025 4.615 4.640 0.000 0.000 0.230 19 D C 1.047 177.134 176.300 -0.354 0.000 1.215 19 D CA 0.106 53.648 54.000 -0.764 0.000 0.947 19 D CB 0.655 40.938 40.800 -0.862 0.000 1.048 19 D HN 0.368 nan 8.370 nan 0.000 0.512 20 Q N 2.427 122.129 119.800 -0.164 0.000 2.045 20 Q HA -0.289 4.051 4.340 0.000 0.000 0.206 20 Q C 1.331 177.228 176.000 -0.171 0.000 0.991 20 Q CA 1.618 57.354 55.803 -0.113 0.000 0.851 20 Q CB 0.241 28.934 28.738 -0.074 0.000 0.911 20 Q HN 0.338 nan 8.270 nan 0.000 0.418 21 Q N -0.413 119.288 119.800 -0.165 0.000 2.230 21 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 21 Q C 1.672 177.582 176.000 -0.150 0.000 0.963 21 Q CA 1.403 57.129 55.803 -0.130 0.000 0.866 21 Q CB -0.303 28.380 28.738 -0.092 0.000 0.931 21 Q HN 0.495 nan 8.270 nan 0.000 0.452 22 A N -0.211 122.486 122.820 -0.205 0.000 1.930 22 A HA -0.116 4.204 4.320 0.000 0.000 0.217 22 A C 1.923 179.381 177.584 -0.211 0.000 1.175 22 A CA 1.147 53.068 52.037 -0.195 0.000 0.627 22 A CB -0.503 18.361 19.000 -0.228 0.000 0.815 22 A HN 0.400 nan 8.150 nan 0.000 0.443 23 I N -0.280 120.119 120.570 -0.285 0.000 2.146 23 I HA -0.142 4.028 4.170 0.000 0.000 0.231 23 I C 2.969 178.982 176.117 -0.173 0.000 1.063 23 I CA 1.461 62.571 61.300 -0.317 0.000 1.340 23 I CB -0.557 37.175 38.000 -0.445 0.000 1.100 23 I HN 0.317 nan 8.210 nan 0.000 0.403 24 K N 0.895 121.204 120.400 -0.151 0.000 2.374 24 K HA -0.252 4.068 4.320 0.000 0.000 0.202 24 K C 1.452 178.010 176.600 -0.070 0.000 1.044 24 K CA 2.252 58.479 56.287 -0.099 0.000 0.933 24 K CB -1.725 30.718 32.500 -0.094 0.000 0.745 24 K HN 0.580 nan 8.250 nan 0.000 0.474 25 N N -1.636 117.017 118.700 -0.078 0.000 2.083 25 N HA 0.034 4.774 4.740 0.000 0.000 0.190 25 N C 1.431 176.917 175.510 -0.040 0.000 1.047 25 N CA 1.163 54.180 53.050 -0.054 0.000 0.845 25 N CB 0.198 38.650 38.487 -0.059 0.000 1.025 25 N HN 0.534 nan 8.380 nan 0.000 0.428 26 G N -0.742 108.030 108.800 -0.047 0.000 4.694 26 G HA2 0.223 4.183 3.960 0.000 0.000 0.218 26 G HA3 0.223 4.183 3.960 0.000 0.000 0.218 26 G C -0.407 174.487 174.900 -0.009 0.000 0.652 26 G CA -0.062 45.025 45.100 -0.021 0.000 0.904 26 G HN 0.433 nan 8.290 nan 0.000 0.667 27 A N 0.723 123.524 122.820 -0.032 0.000 2.567 27 A HA 0.549 4.869 4.320 0.000 0.000 0.240 27 A C 1.278 178.917 177.584 0.092 0.000 1.053 27 A CA 1.025 53.067 52.037 0.009 0.000 0.755 27 A CB 0.148 19.109 19.000 -0.065 0.000 0.978 27 A HN 1.289 nan 8.150 nan 0.000 0.507 28 G N 0.317 109.176 108.800 0.098 0.000 2.621 28 G HA2 0.467 4.427 3.960 0.000 0.000 0.271 28 G HA3 0.467 4.427 3.960 0.000 0.000 0.271 28 G C -0.349 174.634 174.900 0.138 0.000 1.236 28 G CA -0.156 45.006 45.100 0.103 0.000 0.958 28 G HN 0.878 nan 8.290 nan 0.000 0.512 29 H N -0.903 118.155 119.070 -0.019 0.000 2.717 29 H HA 0.521 5.077 4.556 0.000 0.000 0.366 29 H C -1.606 173.657 175.328 -0.107 0.000 1.132 29 H CA -1.098 54.861 56.048 -0.149 0.000 1.180 29 H CB 2.359 32.002 29.762 -0.198 0.000 1.678 29 H HN 0.458 nan 8.280 nan 0.000 0.537 30 D N 2.588 122.989 120.400 0.003 0.000 2.323 30 D HA 0.389 5.029 4.640 0.000 0.000 0.242 30 D C 0.933 177.141 176.300 -0.153 0.000 1.347 30 D CA 0.725 54.680 54.000 -0.074 0.000 0.988 30 D CB 0.314 41.106 40.800 -0.012 0.000 1.314 30 D HN 0.906 nan 8.370 nan 0.000 0.564 31 G N 3.048 111.702 108.800 -0.243 0.000 2.591 31 G HA2 -0.383 3.577 3.960 0.000 0.000 0.298 31 G HA3 -0.383 3.577 3.960 0.000 0.000 0.298 31 G C 0.803 175.525 174.900 -0.295 0.000 1.195 31 G CA 0.423 45.397 45.100 -0.210 0.000 0.989 31 G HN 0.546 nan 8.290 nan 0.000 0.551 32 F N 1.452 121.242 119.950 -0.267 0.000 2.743 32 F HA 0.409 4.936 4.527 0.000 0.000 0.297 32 F C 1.336 177.038 175.800 -0.164 0.000 1.131 32 F CA -0.213 57.644 58.000 -0.238 0.000 1.426 32 F CB 0.232 39.088 39.000 -0.240 0.000 1.116 32 F HN 0.206 nan 8.300 nan 0.000 0.583 33 I N 0.797 121.325 120.570 -0.070 0.000 2.472 33 I HA 0.034 4.204 4.170 0.000 0.000 0.290 33 I C -0.471 175.631 176.117 -0.024 0.000 1.016 33 I CA -0.538 60.740 61.300 -0.036 0.000 1.348 33 I CB 0.105 38.123 38.000 0.030 0.000 1.417 33 I HN -0.114 nan 8.210 nan 0.000 0.521 34 Y N 3.106 123.410 120.300 0.006 0.000 2.352 34 Y HA 0.346 4.896 4.550 0.000 0.000 0.326 34 Y C 1.106 177.009 175.900 0.005 0.000 1.166 34 Y CA -0.343 57.739 58.100 -0.029 0.000 1.182 34 Y CB 1.534 39.918 38.460 -0.126 0.000 1.216 34 Y HN 0.602 nan 8.280 nan 0.000 0.474 35 T N -0.544 114.117 114.554 0.177 0.000 2.952 35 T HA 0.844 5.194 4.350 0.000 0.000 0.286 35 T C 0.370 175.120 174.700 0.083 0.000 1.024 35 T CA -0.087 62.077 62.100 0.107 0.000 1.029 35 T CB 1.486 70.400 68.868 0.078 0.000 1.094 35 T HN 1.282 nan 8.240 nan 0.000 0.515 36 G N -0.340 108.495 108.800 0.058 0.000 2.587 36 G HA2 0.333 4.293 3.960 0.000 0.000 0.212 36 G HA3 0.333 4.293 3.960 0.000 0.000 0.212 36 G C -0.606 174.314 174.900 0.034 0.000 1.327 36 G CA 0.228 45.350 45.100 0.037 0.000 0.898 36 G HN 1.640 nan 8.290 nan 0.000 0.551 37 D N 0.814 121.224 120.400 0.017 0.000 2.896 37 D HA 0.798 5.438 4.640 0.000 0.000 0.241 37 D C -2.148 174.149 176.300 -0.006 0.000 1.188 37 D CA -0.617 53.395 54.000 0.019 0.000 0.879 37 D CB 1.866 42.681 40.800 0.024 0.000 1.553 37 D HN 0.590 nan 8.370 nan 0.000 0.515 38 P HA 0.264 nan 4.420 nan 0.000 0.271 38 P C 1.146 178.427 177.300 -0.032 0.000 1.233 38 P CA -0.114 62.955 63.100 -0.051 0.000 0.789 38 P CB 1.423 33.116 31.700 -0.012 0.000 0.951 39 V N -3.111 116.759 119.914 -0.073 0.000 3.484 39 V HA 0.141 4.261 4.120 0.000 0.000 0.252 39 V C 0.586 176.659 176.094 -0.036 0.000 1.282 39 V CA 0.471 62.743 62.300 -0.046 0.000 1.104 39 V CB -1.041 30.745 31.823 -0.062 0.000 0.868 39 V HN 0.381 nan 8.190 nan 0.000 0.457 40 T N 3.941 118.438 114.554 -0.094 0.000 2.817 40 T HA 0.214 4.564 4.350 0.000 0.000 0.295 40 T C -1.324 173.459 174.700 0.139 0.000 0.958 40 T CA -0.030 62.048 62.100 -0.036 0.000 1.157 40 T CB 1.012 69.727 68.868 -0.254 0.000 0.898 40 T HN 0.310 nan 8.240 nan 0.000 0.536 41 P HA -0.204 nan 4.420 nan 0.000 0.225 41 P C 1.426 178.793 177.300 0.111 0.000 1.154 41 P CA 1.315 64.473 63.100 0.096 0.000 0.885 41 P CB 0.063 31.803 31.700 0.068 0.000 0.785 42 G N -3.776 105.124 108.800 0.167 0.000 3.044 42 G HA2 0.108 4.068 3.960 0.000 0.000 0.223 42 G HA3 0.108 4.068 3.960 0.000 0.000 0.223 42 G C 0.111 175.020 174.900 0.015 0.000 1.123 42 G CA -0.255 44.866 45.100 0.035 0.000 0.765 42 G HN 0.161 nan 8.290 nan 0.000 0.546 43 F N 0.623 120.560 119.950 -0.021 0.000 2.443 43 F HA 0.311 4.838 4.527 0.000 0.000 0.353 43 F C 1.777 177.587 175.800 0.017 0.000 1.101 43 F CA 0.025 58.027 58.000 0.003 0.000 1.226 43 F CB 1.911 40.919 39.000 0.013 0.000 1.140 43 F HN -0.060 nan 8.300 nan 0.000 0.557 44 T N 0.548 115.199 114.554 0.163 0.000 3.044 44 T HA 0.184 4.534 4.350 0.000 0.000 0.250 44 T C 0.234 175.020 174.700 0.142 0.000 1.081 44 T CA 0.374 62.546 62.100 0.120 0.000 1.040 44 T CB -0.012 68.901 68.868 0.075 0.000 0.962 44 T HN 0.460 nan 8.240 nan 0.000 0.506 45 S N -0.957 114.867 115.700 0.206 0.000 2.579 45 S HA 0.437 4.907 4.470 0.000 0.000 0.272 45 S C 0.778 175.527 174.600 0.249 0.000 1.141 45 S CA -0.710 57.603 58.200 0.189 0.000 0.843 45 S CB 1.898 65.200 63.200 0.171 0.000 1.122 45 S HN -0.065 nan 8.310 nan 0.000 0.468 46 V N 1.147 121.148 119.914 0.145 0.000 2.407 46 V HA -0.044 4.076 4.120 0.000 0.000 0.248 46 V C 1.129 177.304 176.094 0.135 0.000 1.055 46 V CA 1.749 64.072 62.300 0.040 0.000 1.049 46 V CB -0.440 31.340 31.823 -0.071 0.000 0.662 46 V HN 0.680 nan 8.190 nan 0.000 0.455 47 R N 0.250 120.886 120.500 0.226 0.000 2.513 47 R HA 0.517 4.857 4.340 0.000 0.000 0.301 47 R C -1.049 175.418 176.300 0.279 0.000 0.968 47 R CA -0.408 55.849 56.100 0.262 0.000 0.872 47 R CB 1.378 31.797 30.300 0.198 0.000 1.177 47 R HN 0.377 nan 8.270 nan 0.000 0.444 48 Q N 2.138 122.146 119.800 0.347 0.000 2.451 48 Q HA 0.519 4.859 4.340 0.000 0.000 0.281 48 Q C -0.933 175.271 176.000 0.340 0.000 1.099 48 Q CA -1.143 54.847 55.803 0.312 0.000 0.806 48 Q CB 2.270 31.162 28.738 0.258 0.000 1.419 48 Q HN 0.761 nan 8.270 nan 0.000 0.427 49 A N 0.829 123.809 122.820 0.266 0.000 2.567 49 A HA 0.397 4.717 4.320 0.000 0.000 0.240 49 A C 0.553 178.077 177.584 -0.101 0.000 1.053 49 A CA 0.650 52.712 52.037 0.042 0.000 0.755 49 A CB -0.303 18.767 19.000 0.116 0.000 0.978 49 A HN 0.702 nan 8.150 nan 0.000 0.507 50 G N 1.892 110.397 108.800 -0.492 0.000 2.442 50 G HA2 0.478 4.438 3.960 0.000 0.000 0.249 50 G HA3 0.478 4.438 3.960 0.000 0.000 0.249 50 G C -0.194 174.575 174.900 -0.218 0.000 1.263 50 G CA -0.339 44.340 45.100 -0.702 0.000 0.846 50 G HN 0.802 nan 8.290 nan 0.000 0.555 51 E N -0.292 119.855 120.200 -0.088 0.000 2.336 51 E HA 0.541 4.891 4.350 0.000 0.000 0.267 51 E C -0.394 176.330 176.600 0.206 0.000 0.906 51 E CA -0.786 55.679 56.400 0.108 0.000 0.781 51 E CB 2.149 31.947 29.700 0.164 0.000 1.261 51 E HN 0.750 nan 8.360 nan 0.000 0.436 52 C N -1.266 118.128 119.300 0.156 0.000 3.154 52 C HA 0.836 5.296 4.460 0.000 0.000 0.312 52 C C -0.693 174.434 174.990 0.229 0.000 1.349 52 C CA -0.758 58.408 59.018 0.247 0.000 1.518 52 C CB 0.572 28.384 27.740 0.119 0.000 1.934 52 C HN 0.471 nan 8.230 nan 0.000 0.462 53 V N 2.287 122.385 119.914 0.308 0.000 2.443 53 V HA 0.480 4.600 4.120 0.000 0.000 0.293 53 V C 0.107 176.313 176.094 0.187 0.000 1.021 53 V CA 0.093 62.534 62.300 0.235 0.000 0.848 53 V CB 1.614 33.618 31.823 0.301 0.000 0.998 53 V HN 1.004 nan 8.190 nan 0.000 0.424 54 S N 3.705 119.485 115.700 0.134 0.000 2.523 54 S HA 0.486 4.956 4.470 0.000 0.000 0.275 54 S C -0.098 174.574 174.600 0.120 0.000 1.281 54 S CA -0.393 57.859 58.200 0.088 0.000 1.050 54 S CB 1.352 64.574 63.200 0.037 0.000 0.937 54 S HN 0.484 nan 8.310 nan 0.000 0.492 55 V N 4.750 124.712 119.914 0.079 0.000 2.370 55 V HA 0.364 4.484 4.120 0.000 0.000 0.279 55 V C -0.097 175.945 176.094 -0.088 0.000 1.029 55 V CA -0.538 61.768 62.300 0.010 0.000 0.870 55 V CB 1.198 33.069 31.823 0.081 0.000 0.984 55 V HN 0.793 nan 8.190 nan 0.000 0.451 56 Q N 5.014 124.707 119.800 -0.178 0.000 2.330 56 Q HA 0.633 4.973 4.340 0.000 0.000 0.269 56 Q C -1.344 174.551 176.000 -0.174 0.000 1.022 56 Q CA -0.531 55.187 55.803 -0.142 0.000 0.796 56 Q CB 2.718 31.386 28.738 -0.116 0.000 1.271 56 Q HN 0.641 nan 8.270 nan 0.000 0.450 57 L N 4.405 125.558 121.223 -0.117 0.000 2.318 57 L HA 0.514 4.854 4.340 0.000 0.000 0.277 57 L C -0.455 176.374 176.870 -0.069 0.000 1.008 57 L CA -0.572 54.209 54.840 -0.098 0.000 0.846 57 L CB 0.952 42.974 42.059 -0.063 0.000 1.220 57 L HN 0.511 nan 8.230 nan 0.000 0.423 58 I N 4.417 124.945 120.570 -0.069 0.000 2.396 58 I HA 0.209 4.380 4.170 0.000 0.000 0.289 58 I C 0.290 176.387 176.117 -0.035 0.000 1.056 58 I CA -0.141 61.130 61.300 -0.049 0.000 1.365 58 I CB 0.681 38.652 38.000 -0.049 0.000 1.407 58 I HN 0.424 nan 8.210 nan 0.000 0.509 59 L N 5.719 126.927 121.223 -0.026 0.000 2.454 59 L HA 0.279 4.619 4.340 0.000 0.000 0.256 59 L C 1.461 178.323 176.870 -0.014 0.000 1.136 59 L CA -0.585 54.245 54.840 -0.016 0.000 0.804 59 L CB 0.551 42.603 42.059 -0.013 0.000 1.181 59 L HN 0.592 nan 8.230 nan 0.000 0.469 60 E N 0.835 121.029 120.200 -0.010 0.000 2.153 60 E HA -0.206 4.144 4.350 0.000 0.000 0.194 60 E C 1.128 177.722 176.600 -0.009 0.000 0.988 60 E CA 1.340 57.735 56.400 -0.009 0.000 0.811 60 E CB -0.104 29.592 29.700 -0.006 0.000 0.746 60 E HN 0.632 nan 8.360 nan 0.000 0.466 61 N N -0.228 118.466 118.700 -0.009 0.000 2.449 61 N HA -0.013 4.727 4.740 0.000 0.000 0.191 61 N C 1.136 176.639 175.510 -0.012 0.000 1.161 61 N CA 0.980 54.024 53.050 -0.009 0.000 0.863 61 N CB 0.524 39.006 38.487 -0.008 0.000 0.980 61 N HN 0.191 nan 8.380 nan 0.000 0.458 62 G N -1.288 107.503 108.800 -0.015 0.000 2.225 62 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 62 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 62 G C 0.327 175.215 174.900 -0.021 0.000 0.988 62 G CA 0.263 45.353 45.100 -0.018 0.000 0.625 62 G HN 0.836 nan 8.290 nan 0.000 0.527 63 A N -0.410 122.397 122.820 -0.021 0.000 2.406 63 A HA 0.637 4.957 4.320 0.000 0.000 0.243 63 A C 0.345 177.911 177.584 -0.031 0.000 1.082 63 A CA 0.715 52.737 52.037 -0.025 0.000 0.786 63 A CB 0.936 19.921 19.000 -0.024 0.000 1.029 63 A HN 1.212 nan 8.150 nan 0.000 0.495 64 V N 1.605 121.497 119.914 -0.036 0.000 2.376 64 V HA 0.544 4.664 4.120 0.000 0.000 0.287 64 V C 0.521 176.585 176.094 -0.050 0.000 1.015 64 V CA -0.237 62.036 62.300 -0.044 0.000 0.834 64 V CB 0.806 32.602 31.823 -0.045 0.000 1.001 64 V HN 1.160 nan 8.190 nan 0.000 0.428 65 A N 5.006 127.794 122.820 -0.053 0.000 2.327 65 A HA 0.861 5.181 4.320 0.000 0.000 0.283 65 A C -0.142 177.403 177.584 -0.066 0.000 1.127 65 A CA -0.365 51.636 52.037 -0.059 0.000 0.810 65 A CB 1.170 20.141 19.000 -0.048 0.000 1.066 65 A HN 1.441 nan 8.150 nan 0.000 0.492 66 V N -0.394 119.477 119.914 -0.072 0.000 2.823 66 V HA 1.020 5.140 4.120 0.000 0.000 0.312 66 V C -0.008 176.039 176.094 -0.077 0.000 1.072 66 V CA 0.049 62.308 62.300 -0.069 0.000 0.937 66 V CB 1.483 33.269 31.823 -0.062 0.000 1.013 66 V HN 1.708 nan 8.190 nan 0.000 0.430 67 G N 1.068 109.828 108.800 -0.067 0.000 2.720 67 G HA2 0.626 4.586 3.960 0.000 0.000 0.295 67 G HA3 0.626 4.586 3.960 0.000 0.000 0.295 67 G C -2.301 172.559 174.900 -0.066 0.000 1.437 67 G CA -0.537 44.509 45.100 -0.090 0.000 0.886 67 G HN 0.693 nan 8.290 nan 0.000 0.509 68 D N -0.054 120.280 120.400 -0.110 0.000 2.502 68 D HA 0.389 5.029 4.640 0.000 0.000 0.249 68 D C -0.153 176.093 176.300 -0.089 0.000 1.092 68 D CA -0.073 53.891 54.000 -0.060 0.000 0.839 68 D CB 1.700 42.474 40.800 -0.043 0.000 1.264 68 D HN 0.411 nan 8.370 nan 0.000 0.511 69 C N 2.456 121.738 119.300 -0.029 0.000 2.566 69 C HA 0.755 5.215 4.460 0.000 0.000 0.393 69 C C 0.692 175.554 174.990 -0.213 0.000 1.309 69 C CA -0.276 58.648 59.018 -0.157 0.000 1.801 69 C CB -1.137 26.521 27.740 -0.136 0.000 2.493 69 C HN 0.626 nan 8.230 nan 0.000 0.575 70 A N 2.663 125.353 122.820 -0.216 0.000 2.606 70 A HA 0.966 5.286 4.320 0.000 0.000 0.293 70 A C -0.871 176.644 177.584 -0.116 0.000 1.082 70 A CA -0.131 51.850 52.037 -0.093 0.000 0.685 70 A CB 1.135 20.186 19.000 0.084 0.000 1.284 70 A HN 1.387 nan 8.150 nan 0.000 0.408 71 A N -0.005 122.832 122.820 0.029 0.000 2.527 71 A HA 0.848 5.168 4.320 0.000 0.000 0.293 71 A C 0.119 177.820 177.584 0.194 0.000 1.117 71 A CA -0.006 52.095 52.037 0.106 0.000 0.723 71 A CB 0.693 19.822 19.000 0.215 0.000 1.313 71 A HN 2.335 nan 8.150 nan 0.000 0.411 72 V N -0.390 119.612 119.914 0.146 0.000 3.237 72 V HA 0.202 4.322 4.120 0.000 0.000 0.305 72 V C 1.391 177.614 176.094 0.215 0.000 1.096 72 V CA 0.831 63.205 62.300 0.124 0.000 1.130 72 V CB 0.522 32.396 31.823 0.084 0.000 1.048 72 V HN 1.119 nan 8.190 nan 0.000 0.484 73 Q N 1.608 121.446 119.800 0.065 0.000 2.030 73 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 73 Q C 0.625 176.626 176.000 0.001 0.000 0.986 73 Q CA 2.033 57.810 55.803 -0.044 0.000 0.843 73 Q CB -0.183 28.348 28.738 -0.345 0.000 0.904 73 Q HN 0.882 nan 8.270 nan 0.000 0.420 74 Y N 1.412 121.864 120.300 0.255 0.000 2.903 74 Y HA 0.284 4.834 4.550 0.000 0.000 0.387 74 Y C -0.016 175.994 175.900 0.184 0.000 1.189 74 Y CA -0.922 57.298 58.100 0.201 0.000 1.856 74 Y CB 0.359 38.886 38.460 0.112 0.000 1.917 74 Y HN -0.054 nan 8.280 nan 0.000 0.448 75 S N 0.577 116.494 115.700 0.363 0.000 2.572 75 S HA 0.334 4.804 4.470 0.000 0.000 0.279 75 S C 1.265 176.015 174.600 0.250 0.000 1.341 75 S CA 0.552 58.901 58.200 0.248 0.000 1.043 75 S CB 0.758 64.049 63.200 0.152 0.000 0.887 75 S HN 0.972 nan 8.310 nan 0.000 0.516 76 G N 0.638 109.522 108.800 0.139 0.000 2.159 76 G HA2 -0.085 3.875 3.960 0.000 0.000 0.256 76 G HA3 -0.085 3.875 3.960 0.000 0.000 0.256 76 G C 0.018 174.957 174.900 0.066 0.000 0.977 76 G CA 0.118 45.288 45.100 0.116 0.000 0.652 76 G HN 1.147 nan 8.290 nan 0.000 0.531 77 A N -1.031 121.814 122.820 0.042 0.000 2.384 77 A HA 0.938 5.258 4.320 0.000 0.000 0.312 77 A C 1.621 179.116 177.584 -0.149 0.000 1.113 77 A CA 0.702 52.726 52.037 -0.021 0.000 0.779 77 A CB 1.050 20.050 19.000 -0.001 0.000 1.307 77 A HN 2.144 nan 8.150 nan 0.000 0.436 78 G N -0.592 108.026 108.800 -0.304 0.000 2.258 78 G HA2 0.156 4.116 3.960 0.000 0.000 0.274 78 G HA3 0.156 4.116 3.960 0.000 0.000 0.274 78 G C 1.633 176.070 174.900 -0.771 0.000 1.021 78 G CA 1.466 46.029 45.100 -0.896 0.000 0.798 78 G HN 2.818 nan 8.290 nan 0.000 0.507 79 G N -1.889 106.780 108.800 -0.218 0.000 2.179 79 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 79 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 79 G C 0.559 175.436 174.900 -0.039 0.000 0.977 79 G CA 1.007 46.120 45.100 0.022 0.000 0.641 79 G HN 1.003 nan 8.290 nan 0.000 0.533 80 R N 0.495 120.940 120.500 -0.092 0.000 2.637 80 R HA 0.456 4.796 4.340 0.000 0.000 0.269 80 R C -0.048 176.205 176.300 -0.078 0.000 1.089 80 R CA -0.610 55.440 56.100 -0.084 0.000 1.177 80 R CB 0.335 30.594 30.300 -0.069 0.000 1.091 80 R HN 0.185 nan 8.270 nan 0.000 0.540 81 D N 1.574 121.882 120.400 -0.153 0.000 2.361 81 D HA 0.102 4.742 4.640 0.000 0.000 0.239 81 D C -2.115 174.126 176.300 -0.098 0.000 1.200 81 D CA -1.149 52.696 54.000 -0.259 0.000 0.915 81 D CB 0.214 40.582 40.800 -0.720 0.000 1.170 81 D HN 0.180 nan 8.370 nan 0.000 0.444 82 P HA 0.082 nan 4.420 nan 0.000 0.271 82 P C -0.192 177.178 177.300 0.117 0.000 1.244 82 P CA -0.463 62.692 63.100 0.091 0.000 0.793 82 P CB 0.303 32.055 31.700 0.087 0.000 0.984 83 L N -0.410 120.722 121.223 -0.153 0.000 2.482 83 L HA 0.335 4.675 4.340 0.000 0.000 0.273 83 L C -0.503 176.109 176.870 -0.430 0.000 1.228 83 L CA -0.082 54.363 54.840 -0.659 0.000 0.827 83 L CB -0.139 41.123 42.059 -1.329 0.000 1.099 83 L HN 0.140 nan 8.230 nan 0.000 0.494 84 F N 3.786 123.243 119.950 -0.822 0.000 2.430 84 F HA 0.566 5.093 4.527 0.000 0.000 0.362 84 F C -1.111 174.605 175.800 -0.139 0.000 1.103 84 F CA -0.724 57.017 58.000 -0.431 0.000 1.045 84 F CB 0.949 39.682 39.000 -0.445 0.000 1.276 84 F HN 0.333 nan 8.300 nan 0.000 0.444 85 L N 6.362 127.358 121.223 -0.379 0.000 2.307 85 L HA 0.525 4.865 4.340 0.000 0.000 0.284 85 L C 1.204 177.912 176.870 -0.270 0.000 1.023 85 L CA -0.692 54.010 54.840 -0.230 0.000 0.810 85 L CB 1.747 43.725 42.059 -0.136 0.000 1.231 85 L HN 0.745 nan 8.230 nan 0.000 0.423 86 A N 2.267 124.960 122.820 -0.210 0.000 1.940 86 A HA -0.191 4.129 4.320 0.000 0.000 0.219 86 A C 2.287 179.827 177.584 -0.073 0.000 1.176 86 A CA 2.023 53.973 52.037 -0.145 0.000 0.631 86 A CB -0.591 18.354 19.000 -0.092 0.000 0.814 86 A HN 0.922 nan 8.150 nan 0.000 0.446 87 E N -0.668 119.493 120.200 -0.064 0.000 2.130 87 E HA -0.312 4.038 4.350 0.000 0.000 0.196 87 E C 1.860 178.425 176.600 -0.059 0.000 0.998 87 E CA 2.139 58.510 56.400 -0.048 0.000 0.806 87 E CB -1.008 28.670 29.700 -0.037 0.000 0.738 87 E HN 1.013 nan 8.360 nan 0.000 0.459 88 H N -2.279 116.673 119.070 -0.196 0.000 2.355 88 H HA 0.195 4.751 4.556 0.000 0.000 0.303 88 H C 1.754 176.862 175.328 -0.367 0.000 1.061 88 H CA 1.267 57.124 56.048 -0.317 0.000 1.368 88 H CB -0.020 29.443 29.762 -0.497 0.000 1.412 88 H HN 0.358 nan 8.280 nan 0.000 0.523 89 F N -0.064 119.867 119.950 -0.032 0.000 2.512 89 F HA 0.066 4.593 4.527 0.000 0.000 0.296 89 F C 2.052 177.831 175.800 -0.035 0.000 1.110 89 F CA 0.454 58.436 58.000 -0.030 0.000 1.446 89 F CB -0.019 38.785 39.000 -0.327 0.000 1.092 89 F HN 0.210 nan 8.300 nan 0.000 0.554 90 I N 0.547 121.152 120.570 0.059 0.000 2.163 90 I HA -0.187 3.983 4.170 0.000 0.000 0.240 90 I C -0.470 175.638 176.117 -0.015 0.000 1.081 90 I CA 1.190 62.502 61.300 0.019 0.000 1.353 90 I CB -1.484 36.542 38.000 0.044 0.000 1.054 90 I HN -0.004 nan 8.210 nan 0.000 0.407 91 P HA -0.219 nan 4.420 nan 0.000 0.215 91 P C 1.718 178.989 177.300 -0.049 0.000 1.153 91 P CA 1.514 64.576 63.100 -0.063 0.000 0.853 91 P CB -0.178 31.458 31.700 -0.107 0.000 0.788 92 F N 0.215 120.070 119.950 -0.158 0.000 2.126 92 F HA -0.177 4.350 4.527 0.000 0.000 0.299 92 F C 2.034 177.877 175.800 0.071 0.000 1.096 92 F CA 1.509 59.512 58.000 0.005 0.000 1.255 92 F CB -0.865 38.092 39.000 -0.072 0.000 0.997 92 F HN -0.260 nan 8.300 nan 0.000 0.479 93 L N 0.052 121.318 121.223 0.071 0.000 2.027 93 L HA -0.232 4.108 4.340 0.000 0.000 0.206 93 L C 2.310 178.998 176.870 -0.302 0.000 1.074 93 L CA 1.192 55.848 54.840 -0.307 0.000 0.745 93 L CB -0.840 40.595 42.059 -1.041 0.000 0.898 93 L HN 0.139 nan 8.230 nan 0.000 0.433 94 N N -0.065 118.537 118.700 -0.163 0.000 2.166 94 N HA -0.177 4.563 4.740 0.000 0.000 0.186 94 N C 1.400 176.868 175.510 -0.070 0.000 1.019 94 N CA 1.393 54.459 53.050 0.027 0.000 0.856 94 N CB -0.250 38.272 38.487 0.058 0.000 0.993 94 N HN 0.328 nan 8.380 nan 0.000 0.426 95 D N -0.506 119.763 120.400 -0.218 0.000 2.137 95 D HA -0.037 4.603 4.640 0.000 0.000 0.202 95 D C 1.393 177.378 176.300 -0.524 0.000 0.970 95 D CA 1.178 54.930 54.000 -0.413 0.000 0.837 95 D CB -0.127 40.278 40.800 -0.658 0.000 0.981 95 D HN 0.482 nan 8.370 nan 0.000 0.475 96 H N -1.210 117.676 119.070 -0.306 0.000 2.681 96 H HA 0.243 4.799 4.556 0.000 0.000 0.268 96 H C 1.483 176.765 175.328 -0.076 0.000 0.967 96 H CA 0.103 55.982 56.048 -0.282 0.000 1.233 96 H CB 1.002 30.372 29.762 -0.653 0.000 1.445 96 H HN 0.000 nan 8.280 nan 0.000 0.494 97 I N 0.167 120.781 120.570 0.075 0.000 3.445 97 I HA -0.004 4.166 4.170 0.000 0.000 0.288 97 I C 2.108 178.394 176.117 0.280 0.000 1.198 97 I CA 0.493 61.928 61.300 0.226 0.000 1.417 97 I CB -0.479 37.629 38.000 0.180 0.000 1.205 97 I HN 0.097 nan 8.210 nan 0.000 0.448 98 K N 1.944 122.511 120.400 0.277 0.000 2.044 98 K HA -0.167 4.153 4.320 0.000 0.000 0.210 98 K C -0.743 175.963 176.600 0.177 0.000 1.049 98 K CA 1.988 58.450 56.287 0.291 0.000 0.927 98 K CB -0.767 31.908 32.500 0.291 0.000 0.713 98 K HN 0.144 nan 8.250 nan 0.000 0.443 99 P HA -0.115 nan 4.420 nan 0.000 0.225 99 P C 0.655 178.033 177.300 0.130 0.000 1.148 99 P CA 1.077 64.236 63.100 0.097 0.000 0.779 99 P CB 0.063 31.798 31.700 0.059 0.000 0.780 100 L N -2.521 118.832 121.223 0.216 0.000 2.567 100 L HA 0.127 4.467 4.340 0.000 0.000 0.225 100 L C 1.932 178.994 176.870 0.321 0.000 1.119 100 L CA 0.371 55.378 54.840 0.279 0.000 0.871 100 L CB -0.301 42.042 42.059 0.472 0.000 1.036 100 L HN -0.005 nan 8.230 nan 0.000 0.459 101 L N -0.869 120.514 121.223 0.267 0.000 2.362 101 L HA 0.126 4.466 4.340 0.000 0.000 0.204 101 L C 0.695 177.631 176.870 0.109 0.000 1.060 101 L CA 0.147 55.112 54.840 0.208 0.000 0.827 101 L CB 0.278 42.435 42.059 0.163 0.000 1.027 101 L HN 0.131 nan 8.230 nan 0.000 0.474 102 E N 0.874 121.125 120.200 0.084 0.000 2.265 102 E HA 0.228 4.578 4.350 0.000 0.000 0.272 102 E C 0.741 177.362 176.600 0.034 0.000 1.067 102 E CA 0.618 57.044 56.400 0.043 0.000 0.900 102 E CB 0.508 30.228 29.700 0.032 0.000 1.017 102 E HN 0.382 nan 8.360 nan 0.000 0.431 103 G N 3.767 112.580 108.800 0.022 0.000 2.176 103 G HA2 -0.322 3.638 3.960 0.000 0.000 0.232 103 G HA3 -0.322 3.638 3.960 0.000 0.000 0.232 103 G C 0.412 175.318 174.900 0.010 0.000 0.986 103 G CA 0.044 45.151 45.100 0.011 0.000 0.643 103 G HN 0.523 nan 8.290 nan 0.000 0.522 104 R N 1.036 121.553 120.500 0.027 0.000 2.491 104 R HA 0.398 4.738 4.340 0.000 0.000 0.283 104 R C -0.278 176.035 176.300 0.021 0.000 1.072 104 R CA -0.106 56.009 56.100 0.024 0.000 1.048 104 R CB 0.313 30.659 30.300 0.076 0.000 0.983 104 R HN 0.147 nan 8.270 nan 0.000 0.450 105 D N 3.353 123.754 120.400 0.002 0.000 2.390 105 D HA 0.012 4.652 4.640 0.000 0.000 0.249 105 D C 0.385 176.701 176.300 0.028 0.000 1.144 105 D CA -0.156 53.847 54.000 0.005 0.000 0.880 105 D CB 1.344 42.135 40.800 -0.015 0.000 1.182 105 D HN 0.328 nan 8.370 nan 0.000 0.451 106 V N 0.480 120.417 119.914 0.038 0.000 3.070 106 V HA 0.264 4.384 4.120 0.000 0.000 0.345 106 V C 0.792 176.922 176.094 0.061 0.000 1.403 106 V CA -0.430 61.909 62.300 0.065 0.000 1.155 106 V CB 0.555 32.419 31.823 0.069 0.000 1.140 106 V HN 0.271 nan 8.190 nan 0.000 0.505 107 D N 2.592 123.016 120.400 0.041 0.000 2.218 107 D HA 0.138 4.778 4.640 0.000 0.000 0.204 107 D C 1.072 177.406 176.300 0.057 0.000 0.976 107 D CA 1.785 55.808 54.000 0.038 0.000 0.853 107 D CB 0.414 41.226 40.800 0.021 0.000 0.939 107 D HN 0.748 nan 8.370 nan 0.000 0.481 108 A N -1.091 121.768 122.820 0.065 0.000 2.386 108 A HA 0.490 4.810 4.320 0.000 0.000 0.308 108 A C -0.099 177.582 177.584 0.162 0.000 1.128 108 A CA -0.656 51.437 52.037 0.093 0.000 0.789 108 A CB 1.189 20.210 19.000 0.035 0.000 1.325 108 A HN 0.008 nan 8.150 nan 0.000 0.437 109 F N 0.780 120.753 119.950 0.039 0.000 2.399 109 F HA 0.147 4.674 4.527 0.000 0.000 0.282 109 F C 1.395 177.219 175.800 0.040 0.000 1.027 109 F CA 1.089 59.129 58.000 0.066 0.000 1.333 109 F CB -0.248 38.825 39.000 0.123 0.000 1.132 109 F HN 0.445 nan 8.300 nan 0.000 0.590 110 L N 1.924 122.954 121.223 -0.321 0.000 2.012 110 L HA -0.020 4.320 4.340 0.000 0.000 0.210 110 L C -0.883 175.732 176.870 -0.424 0.000 1.073 110 L CA 2.269 56.783 54.840 -0.543 0.000 0.748 110 L CB -1.958 39.844 42.059 -0.427 0.000 0.891 110 L HN 0.011 nan 8.230 nan 0.000 0.431 111 P HA -0.117 nan 4.420 nan 0.000 0.215 111 P C 1.181 178.401 177.300 -0.134 0.000 1.153 111 P CA 1.407 64.407 63.100 -0.167 0.000 0.853 111 P CB -0.112 31.519 31.700 -0.114 0.000 0.788 112 N N -0.588 118.044 118.700 -0.114 0.000 2.120 112 N HA -0.107 4.633 4.740 0.000 0.000 0.188 112 N C 1.739 177.289 175.510 0.066 0.000 1.024 112 N CA 1.564 54.639 53.050 0.041 0.000 0.852 112 N CB -1.037 37.536 38.487 0.145 0.000 1.003 112 N HN 0.041 nan 8.380 nan 0.000 0.424 113 A N 1.493 124.129 122.820 -0.306 0.000 1.877 113 A HA -0.122 4.198 4.320 0.000 0.000 0.216 113 A C 2.270 179.585 177.584 -0.449 0.000 1.186 113 A CA 1.289 53.046 52.037 -0.467 0.000 0.620 113 A CB -0.444 17.880 19.000 -1.128 0.000 0.822 113 A HN 0.241 nan 8.150 nan 0.000 0.443 114 R N -2.001 118.215 120.500 -0.473 0.000 2.081 114 R HA -0.092 4.248 4.340 0.000 0.000 0.235 114 R C 2.018 178.282 176.300 -0.060 0.000 1.131 114 R CA 1.506 57.478 56.100 -0.214 0.000 0.960 114 R CB -0.513 29.697 30.300 -0.150 0.000 0.856 114 R HN 0.605 nan 8.270 nan 0.000 0.436 115 F N 0.688 120.527 119.950 -0.185 0.000 2.069 115 F HA -0.207 4.320 4.527 0.000 0.000 0.298 115 F C 1.618 177.278 175.800 -0.234 0.000 1.113 115 F CA 1.520 59.373 58.000 -0.245 0.000 1.214 115 F CB -0.273 38.495 39.000 -0.387 0.000 0.978 115 F HN -0.139 nan 8.300 nan 0.000 0.474 116 F N 0.432 120.339 119.950 -0.072 0.000 2.407 116 F HA -0.058 4.469 4.527 0.000 0.000 0.299 116 F C 2.147 177.904 175.800 -0.072 0.000 1.097 116 F CA 1.381 59.313 58.000 -0.113 0.000 1.422 116 F CB -0.879 38.178 39.000 0.095 0.000 1.067 116 F HN 0.024 nan 8.300 nan 0.000 0.539 117 D N -0.173 120.300 120.400 0.122 0.000 2.224 117 D HA -0.087 4.553 4.640 0.000 0.000 0.205 117 D C 1.662 177.992 176.300 0.050 0.000 0.965 117 D CA 1.078 55.165 54.000 0.145 0.000 0.852 117 D CB 0.129 41.087 40.800 0.264 0.000 0.947 117 D HN 0.032 nan 8.370 nan 0.000 0.494 118 K N -0.676 119.694 120.400 -0.051 0.000 2.355 118 K HA 0.226 4.546 4.320 0.000 0.000 0.198 118 K C -0.146 176.365 176.600 -0.147 0.000 1.039 118 K CA -0.379 55.864 56.287 -0.075 0.000 1.075 118 K CB 0.600 33.059 32.500 -0.068 0.000 0.870 118 K HN 0.034 nan 8.250 nan 0.000 0.540 119 L N 2.079 123.139 121.223 -0.272 0.000 2.540 119 L HA 0.052 4.392 4.340 0.000 0.000 0.276 119 L C -0.560 176.250 176.870 -0.100 0.000 1.212 119 L CA 0.734 55.383 54.840 -0.318 0.000 0.893 119 L CB 0.319 42.099 42.059 -0.465 0.000 1.138 119 L HN 0.063 nan 8.230 nan 0.000 0.491 120 R N 5.928 126.388 120.500 -0.066 0.000 2.494 120 R HA 0.585 4.925 4.340 0.000 0.000 0.305 120 R C -1.116 175.197 176.300 0.021 0.000 0.959 120 R CA -0.845 55.254 56.100 -0.001 0.000 0.864 120 R CB 1.556 31.855 30.300 -0.000 0.000 1.159 120 R HN 0.517 nan 8.270 nan 0.000 0.446 121 I N 3.461 124.062 120.570 0.052 0.000 2.382 121 I HA 0.139 4.309 4.170 0.000 0.000 0.286 121 I C -0.353 175.786 176.117 0.037 0.000 1.002 121 I CA -0.359 60.962 61.300 0.035 0.000 1.135 121 I CB 1.457 39.465 38.000 0.012 0.000 1.288 121 I HN 0.718 nan 8.210 nan 0.000 0.448 122 D N 5.427 125.846 120.400 0.033 0.000 2.772 122 D HA -0.188 4.452 4.640 0.000 0.000 0.233 122 D C 1.282 177.603 176.300 0.035 0.000 1.143 122 D CA 1.513 55.535 54.000 0.037 0.000 0.700 122 D CB -1.025 39.800 40.800 0.043 0.000 1.076 122 D HN 1.119 nan 8.370 nan 0.000 0.430 123 G N -0.719 108.099 108.800 0.030 0.000 2.225 123 G HA2 -0.360 3.600 3.960 0.000 0.000 0.254 123 G HA3 -0.360 3.600 3.960 0.000 0.000 0.254 123 G C 0.163 175.079 174.900 0.027 0.000 0.988 123 G CA 0.388 45.504 45.100 0.025 0.000 0.625 123 G HN 0.568 nan 8.290 nan 0.000 0.527 124 N N 0.048 118.771 118.700 0.037 0.000 2.417 124 N HA 0.661 5.401 4.740 0.000 0.000 0.300 124 N C 0.272 175.812 175.510 0.050 0.000 1.102 124 N CA -0.928 52.146 53.050 0.039 0.000 0.886 124 N CB 1.628 40.141 38.487 0.043 0.000 1.203 124 N HN 0.193 nan 8.380 nan 0.000 0.496 125 L N 1.685 122.931 121.223 0.039 0.000 2.482 125 L HA 0.126 4.466 4.340 0.000 0.000 0.273 125 L C 0.350 177.269 176.870 0.082 0.000 1.228 125 L CA -0.337 54.532 54.840 0.048 0.000 0.827 125 L CB 0.297 42.374 42.059 0.030 0.000 1.099 125 L HN 0.336 nan 8.230 nan 0.000 0.494 126 L N 1.652 122.947 121.223 0.120 0.000 2.461 126 L HA 0.042 4.382 4.340 0.000 0.000 0.272 126 L C 0.830 177.772 176.870 0.121 0.000 1.197 126 L CA -0.184 54.758 54.840 0.170 0.000 0.836 126 L CB -0.020 42.176 42.059 0.229 0.000 1.105 126 L HN 0.527 nan 8.230 nan 0.000 0.477 127 H N 1.682 120.759 119.070 0.012 0.000 3.038 127 H HA -0.087 4.469 4.556 0.000 0.000 0.338 127 H C 1.036 176.311 175.328 -0.088 0.000 1.041 127 H CA 0.773 56.791 56.048 -0.052 0.000 1.394 127 H CB 1.138 30.820 29.762 -0.134 0.000 1.357 127 H HN 0.812 nan 8.280 nan 0.000 0.600 128 T N 1.618 116.112 114.554 -0.101 0.000 2.803 128 T HA -0.148 4.202 4.350 0.000 0.000 0.269 128 T C 2.080 176.807 174.700 0.046 0.000 1.052 128 T CA 1.090 63.175 62.100 -0.025 0.000 1.136 128 T CB -0.325 68.466 68.868 -0.128 0.000 0.864 128 T HN 0.559 nan 8.240 nan 0.000 0.467 129 A N 0.958 123.856 122.820 0.130 0.000 1.930 129 A HA 0.136 4.456 4.320 0.000 0.000 0.217 129 A C 2.606 179.999 177.584 -0.317 0.000 1.175 129 A CA 1.275 53.121 52.037 -0.318 0.000 0.627 129 A CB -0.906 17.393 19.000 -1.169 0.000 0.815 129 A HN 0.417 nan 8.150 nan 0.000 0.443 130 V N 0.032 119.810 119.914 -0.227 0.000 2.307 130 V HA -0.243 3.877 4.120 0.000 0.000 0.245 130 V C 2.612 178.737 176.094 0.051 0.000 1.045 130 V CA 2.152 64.418 62.300 -0.056 0.000 1.024 130 V CB -0.789 31.072 31.823 0.063 0.000 0.651 130 V HN 0.525 nan 8.190 nan 0.000 0.449 131 R N -1.279 119.283 120.500 0.104 0.000 2.096 131 R HA -0.201 4.139 4.340 0.000 0.000 0.235 131 R C 2.328 178.748 176.300 0.201 0.000 1.127 131 R CA 1.931 58.127 56.100 0.161 0.000 0.968 131 R CB -0.544 29.863 30.300 0.178 0.000 0.861 131 R HN 0.555 nan 8.270 nan 0.000 0.440 132 Y N 0.967 121.275 120.300 0.013 0.000 2.097 132 Y HA -0.151 4.399 4.550 0.000 0.000 0.282 132 Y C 2.375 178.282 175.900 0.012 0.000 1.152 132 Y CA 1.590 59.696 58.100 0.009 0.000 1.136 132 Y CB -0.913 37.514 38.460 -0.056 0.000 0.975 132 Y HN 0.037 nan 8.280 nan 0.000 0.498 133 G N -0.146 108.639 108.800 -0.025 0.000 2.402 133 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 133 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 133 G C 1.798 176.679 174.900 -0.032 0.000 1.162 133 G CA 1.017 46.058 45.100 -0.099 0.000 0.777 133 G HN 0.437 nan 8.290 nan 0.000 0.539 134 L N 1.510 122.739 121.223 0.011 0.000 2.046 134 L HA -0.132 4.208 4.340 0.000 0.000 0.208 134 L C 3.356 180.250 176.870 0.040 0.000 1.077 134 L CA 1.656 56.485 54.840 -0.018 0.000 0.747 134 L CB -0.522 41.445 42.059 -0.153 0.000 0.896 134 L HN 0.450 nan 8.230 nan 0.000 0.432 135 S N -0.779 114.994 115.700 0.122 0.000 2.383 135 S HA -0.233 4.237 4.470 0.000 0.000 0.227 135 S C 1.864 176.595 174.600 0.220 0.000 1.026 135 S CA 0.947 59.318 58.200 0.285 0.000 0.981 135 S CB -0.372 63.059 63.200 0.385 0.000 0.818 135 S HN 0.458 nan 8.310 nan 0.000 0.472 136 Q N 1.409 121.221 119.800 0.020 0.000 2.061 136 Q HA -0.000 4.340 4.340 0.000 0.000 0.204 136 Q C 2.647 178.604 176.000 -0.072 0.000 0.984 136 Q CA 1.640 57.388 55.803 -0.093 0.000 0.846 136 Q CB -0.604 28.009 28.738 -0.208 0.000 0.902 136 Q HN 0.777 nan 8.270 nan 0.000 0.421 137 A N 0.564 123.362 122.820 -0.037 0.000 1.933 137 A HA -0.134 4.186 4.320 0.000 0.000 0.218 137 A C 2.036 179.626 177.584 0.010 0.000 1.175 137 A CA 1.065 53.083 52.037 -0.031 0.000 0.628 137 A CB -0.542 18.441 19.000 -0.027 0.000 0.814 137 A HN 0.282 nan 8.150 nan 0.000 0.444 138 L N -1.140 120.141 121.223 0.096 0.000 2.156 138 L HA -0.102 4.238 4.340 0.000 0.000 0.208 138 L C 2.469 179.460 176.870 0.201 0.000 1.095 138 L CA 0.735 55.696 54.840 0.202 0.000 0.770 138 L CB -0.416 41.842 42.059 0.331 0.000 0.914 138 L HN 0.447 nan 8.230 nan 0.000 0.439 139 L N 0.160 121.373 121.223 -0.017 0.000 2.027 139 L HA -0.218 4.122 4.340 0.000 0.000 0.206 139 L C 2.022 178.753 176.870 -0.232 0.000 1.074 139 L CA 1.925 56.478 54.840 -0.479 0.000 0.745 139 L CB -0.620 40.921 42.059 -0.862 0.000 0.898 139 L HN 0.170 nan 8.230 nan 0.000 0.433 140 D N -0.651 119.645 120.400 -0.172 0.000 2.149 140 D HA -0.167 4.473 4.640 0.000 0.000 0.198 140 D C 2.120 178.371 176.300 -0.082 0.000 0.990 140 D CA 1.339 55.252 54.000 -0.144 0.000 0.839 140 D CB 0.024 40.745 40.800 -0.132 0.000 0.948 140 D HN 0.475 nan 8.370 nan 0.000 0.460 141 A N -0.701 122.098 122.820 -0.036 0.000 1.877 141 A HA -0.147 4.173 4.320 0.000 0.000 0.216 141 A C 2.376 179.966 177.584 0.009 0.000 1.186 141 A CA 2.159 54.193 52.037 -0.005 0.000 0.620 141 A CB -1.017 17.998 19.000 0.025 0.000 0.822 141 A HN 0.278 nan 8.150 nan 0.000 0.443 142 T N 0.360 114.934 114.554 0.033 0.000 2.720 142 T HA -0.055 4.295 4.350 0.000 0.000 0.268 142 T C 2.205 176.912 174.700 0.012 0.000 1.037 142 T CA 1.650 63.780 62.100 0.050 0.000 1.144 142 T CB -0.470 68.466 68.868 0.115 0.000 0.864 142 T HN 0.604 nan 8.240 nan 0.000 0.444 143 A N 1.290 124.093 122.820 -0.029 0.000 1.858 143 A HA -0.001 4.319 4.320 0.000 0.000 0.216 143 A C 2.272 179.837 177.584 -0.030 0.000 1.190 143 A CA 1.316 53.328 52.037 -0.042 0.000 0.617 143 A CB -0.921 18.022 19.000 -0.095 0.000 0.827 143 A HN 0.478 nan 8.150 nan 0.000 0.443 144 L N -0.787 120.414 121.223 -0.038 0.000 2.275 144 L HA -0.125 4.215 4.340 0.000 0.000 0.215 144 L C 2.880 179.741 176.870 -0.015 0.000 1.119 144 L CA 0.720 55.542 54.840 -0.030 0.000 0.790 144 L CB -0.354 41.684 42.059 -0.036 0.000 0.919 144 L HN 0.453 nan 8.230 nan 0.000 0.443 145 A N -0.548 122.268 122.820 -0.006 0.000 2.066 145 A HA -0.103 4.217 4.320 0.000 0.000 0.218 145 A C 2.175 179.761 177.584 0.004 0.000 1.157 145 A CA 1.542 53.580 52.037 0.002 0.000 0.670 145 A CB -0.214 18.793 19.000 0.011 0.000 0.804 145 A HN 0.469 nan 8.150 nan 0.000 0.453 146 S N -3.041 112.662 115.700 0.005 0.000 2.701 146 S HA 0.436 4.906 4.470 0.000 0.000 0.242 146 S C 1.083 175.687 174.600 0.007 0.000 1.025 146 S CA 0.905 59.111 58.200 0.009 0.000 1.016 146 S CB -0.091 63.120 63.200 0.018 0.000 0.977 146 S HN 1.843 nan 8.310 nan 0.000 0.546 147 G N 1.690 110.491 108.800 0.001 0.000 2.198 147 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 147 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 147 G C -0.041 174.861 174.900 0.004 0.000 1.025 147 G CA 0.127 45.228 45.100 0.000 0.000 0.769 147 G HN 0.623 nan 8.290 nan 0.000 0.507 148 R N -1.179 119.322 120.500 0.003 0.000 2.832 148 R HA 0.717 5.057 4.340 0.000 0.000 0.271 148 R C 0.750 177.049 176.300 -0.002 0.000 0.996 148 R CA -1.016 55.089 56.100 0.009 0.000 0.977 148 R CB 1.143 31.454 30.300 0.018 0.000 1.168 148 R HN 0.185 nan 8.270 nan 0.000 0.482 149 L N 1.864 123.097 121.223 0.017 0.000 2.453 149 L HA 0.207 4.548 4.340 0.000 0.000 0.261 149 L C 1.522 178.388 176.870 -0.007 0.000 1.179 149 L CA -0.243 54.611 54.840 0.023 0.000 0.813 149 L CB 0.531 42.658 42.059 0.114 0.000 1.110 149 L HN 0.558 nan 8.230 nan 0.000 0.466 150 K N 0.110 120.430 120.400 -0.134 0.000 2.074 150 K HA -0.193 4.127 4.320 0.000 0.000 0.209 150 K C 1.953 178.564 176.600 0.018 0.000 1.048 150 K CA 1.913 58.095 56.287 -0.175 0.000 0.926 150 K CB -0.169 32.059 32.500 -0.453 0.000 0.713 150 K HN 0.722 nan 8.250 nan 0.000 0.444 151 T N 0.844 115.553 114.554 0.259 0.000 2.788 151 T HA -0.138 4.212 4.350 0.000 0.000 0.268 151 T C 1.538 176.286 174.700 0.080 0.000 1.044 151 T CA 1.345 63.536 62.100 0.150 0.000 1.139 151 T CB -0.043 68.882 68.868 0.094 0.000 0.867 151 T HN 0.266 nan 8.240 nan 0.000 0.454 152 E N 0.009 120.257 120.200 0.080 0.000 2.106 152 E HA -0.067 4.283 4.350 0.000 0.000 0.192 152 E C 2.323 178.973 176.600 0.084 0.000 0.984 152 E CA 1.035 57.476 56.400 0.068 0.000 0.806 152 E CB -0.090 29.643 29.700 0.054 0.000 0.750 152 E HN 0.331 nan 8.360 nan 0.000 0.458 153 V N 0.987 120.943 119.914 0.070 0.000 2.287 153 V HA -0.247 3.873 4.120 0.000 0.000 0.248 153 V C 2.338 178.556 176.094 0.207 0.000 1.053 153 V CA 1.391 63.753 62.300 0.104 0.000 1.027 153 V CB -0.388 31.460 31.823 0.043 0.000 0.646 153 V HN 0.136 nan 8.190 nan 0.000 0.447 154 V N -1.060 118.959 119.914 0.174 0.000 2.295 154 V HA -0.290 3.830 4.120 0.000 0.000 0.246 154 V C 2.536 178.826 176.094 0.326 0.000 1.049 154 V CA 2.254 64.718 62.300 0.275 0.000 1.024 154 V CB -0.805 31.005 31.823 -0.023 0.000 0.648 154 V HN 0.642 nan 8.190 nan 0.000 0.447 155 c N 0.092 118.798 118.600 0.177 0.000 2.413 155 c HA -0.158 4.412 4.570 0.000 0.000 0.277 155 c C 2.527 176.738 174.090 0.202 0.000 1.265 155 c CA 0.924 57.354 56.329 0.168 0.000 1.752 155 c CB -1.085 41.483 42.510 0.098 0.000 1.998 155 c HN 0.604 nan 8.230 nan 0.000 0.489 156 D N 0.530 121.040 120.400 0.183 0.000 2.097 156 D HA -0.095 4.545 4.640 0.000 0.000 0.197 156 D C 2.131 178.533 176.300 0.170 0.000 0.984 156 D CA 1.154 55.244 54.000 0.149 0.000 0.826 156 D CB -0.483 40.386 40.800 0.116 0.000 0.973 156 D HN 0.608 nan 8.370 nan 0.000 0.460 157 E N -0.891 119.458 120.200 0.248 0.000 2.285 157 E HA -0.062 4.288 4.350 0.000 0.000 0.194 157 E C 1.461 178.095 176.600 0.056 0.000 0.997 157 E CA 0.264 56.745 56.400 0.136 0.000 0.845 157 E CB 0.138 29.913 29.700 0.126 0.000 0.782 157 E HN 0.442 nan 8.360 nan 0.000 0.491 158 W N 0.539 121.895 121.300 0.093 0.000 3.127 158 W HA 0.161 4.821 4.660 0.000 0.000 0.344 158 W C -0.004 176.555 176.519 0.066 0.000 1.151 158 W CA -0.038 57.358 57.345 0.085 0.000 1.765 158 W CB 0.620 30.140 29.460 0.099 0.000 1.085 158 W HN 0.041 nan 8.180 nan 0.000 0.596 159 Q N 0.805 120.748 119.800 0.239 0.000 2.460 159 Q HA -0.198 4.142 4.340 0.000 0.000 0.311 159 Q C -0.558 175.532 176.000 0.149 0.000 1.396 159 Q CA 0.478 56.372 55.803 0.152 0.000 0.838 159 Q CB -2.018 26.783 28.738 0.105 0.000 1.140 159 Q HN 0.275 nan 8.270 nan 0.000 0.415 160 L N 0.135 121.452 121.223 0.158 0.000 2.330 160 L HA 0.413 4.753 4.340 0.000 0.000 0.271 160 L C -0.865 176.053 176.870 0.080 0.000 1.013 160 L CA -2.017 52.892 54.840 0.115 0.000 0.816 160 L CB 0.726 42.852 42.059 0.111 0.000 1.287 160 L HN -0.020 nan 8.230 nan 0.000 0.435 161 P HA -0.049 nan 4.420 nan 0.000 0.225 161 P C 0.550 177.870 177.300 0.034 0.000 1.156 161 P CA 0.224 63.349 63.100 0.042 0.000 0.787 161 P CB 0.116 31.836 31.700 0.033 0.000 0.802 162 c N -0.028 118.590 118.600 0.030 0.000 4.167 162 c HA -0.093 4.477 4.570 0.000 0.000 0.302 162 c C 0.766 174.861 174.090 0.009 0.000 1.384 162 c CA -0.382 55.958 56.329 0.018 0.000 2.041 162 c CB -2.897 39.629 42.510 0.026 0.000 1.303 162 c HN 0.105 nan 8.230 nan 0.000 0.718 163 V N 2.548 122.466 119.914 0.007 0.000 2.485 163 V HA 0.141 4.261 4.120 0.000 0.000 0.287 163 V C -1.364 174.725 176.094 -0.008 0.000 1.022 163 V CA -0.208 62.093 62.300 0.003 0.000 1.067 163 V CB 0.823 32.650 31.823 0.005 0.000 0.967 163 V HN 0.375 nan 8.190 nan 0.000 0.479 164 P HA 0.267 nan 4.420 nan 0.000 0.268 164 P C -0.437 176.847 177.300 -0.026 0.000 1.282 164 P CA 0.304 63.389 63.100 -0.026 0.000 0.880 164 P CB 0.238 31.922 31.700 -0.026 0.000 0.971 165 E N 2.331 122.514 120.200 -0.029 0.000 2.354 165 E HA 0.573 4.923 4.350 0.000 0.000 0.283 165 E C -1.078 175.507 176.600 -0.023 0.000 0.938 165 E CA -1.010 55.378 56.400 -0.020 0.000 0.777 165 E CB 1.677 31.373 29.700 -0.006 0.000 1.222 165 E HN 0.304 nan 8.360 nan 0.000 0.423 166 A N 3.951 126.761 122.820 -0.016 0.000 2.386 166 A HA 0.433 4.753 4.320 0.000 0.000 0.246 166 A C -0.209 177.386 177.584 0.019 0.000 1.089 166 A CA -0.124 51.908 52.037 -0.007 0.000 0.790 166 A CB 0.329 19.337 19.000 0.014 0.000 1.042 166 A HN 0.493 nan 8.150 nan 0.000 0.497 167 I N 0.988 121.578 120.570 0.034 0.000 2.474 167 I HA 0.331 4.501 4.170 0.000 0.000 0.294 167 I C -2.330 173.837 176.117 0.085 0.000 1.005 167 I CA -2.189 59.142 61.300 0.052 0.000 1.113 167 I CB 1.215 39.243 38.000 0.048 0.000 1.289 167 I HN 0.372 nan 8.210 nan 0.000 0.436 168 P HA 0.263 nan 4.420 nan 0.000 0.268 168 P C -0.744 176.625 177.300 0.116 0.000 1.204 168 P CA -0.024 63.130 63.100 0.090 0.000 0.768 168 P CB 0.529 32.255 31.700 0.044 0.000 0.842 169 L N 3.266 124.580 121.223 0.151 0.000 2.331 169 L HA 0.558 4.898 4.340 0.000 0.000 0.275 169 L C -0.265 176.736 176.870 0.219 0.000 1.022 169 L CA -0.830 54.120 54.840 0.184 0.000 0.812 169 L CB 0.964 43.140 42.059 0.196 0.000 1.257 169 L HN 0.297 nan 8.230 nan 0.000 0.435 170 F N 1.345 121.311 119.950 0.027 0.000 2.460 170 F HA 0.693 5.220 4.527 0.000 0.000 0.341 170 F C 0.207 176.023 175.800 0.026 0.000 1.130 170 F CA -1.187 56.785 58.000 -0.046 0.000 0.962 170 F CB 1.448 40.316 39.000 -0.220 0.000 1.171 170 F HN 0.342 nan 8.300 nan 0.000 0.436 171 G N 5.500 114.206 108.800 -0.157 0.000 2.356 171 G HA2 0.487 4.447 3.960 0.000 0.000 0.298 171 G HA3 0.487 4.447 3.960 0.000 0.000 0.298 171 G C -1.436 173.131 174.900 -0.555 0.000 1.145 171 G CA -0.676 44.295 45.100 -0.215 0.000 0.850 171 G HN 0.826 nan 8.290 nan 0.000 0.487 172 Q N 0.273 119.818 119.800 -0.425 0.000 2.316 172 Q HA 0.513 4.853 4.340 0.000 0.000 0.264 172 Q C 0.511 176.387 176.000 -0.206 0.000 0.987 172 Q CA -0.618 54.944 55.803 -0.403 0.000 0.852 172 Q CB 1.970 30.358 28.738 -0.584 0.000 1.287 172 Q HN 0.447 nan 8.270 nan 0.000 0.448 173 S N 2.240 117.861 115.700 -0.131 0.000 2.503 173 S HA 0.316 4.786 4.470 0.000 0.000 0.217 173 S C 1.181 175.739 174.600 -0.069 0.000 0.999 173 S CA 0.304 58.456 58.200 -0.080 0.000 0.914 173 S CB -0.450 62.727 63.200 -0.039 0.000 0.782 173 S HN 1.276 nan 8.310 nan 0.000 0.520 174 G N 2.185 110.926 108.800 -0.098 0.000 2.575 174 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 174 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 174 G C -0.015 174.869 174.900 -0.028 0.000 1.264 174 G CA 0.321 45.377 45.100 -0.074 0.000 0.935 174 G HN 0.330 nan 8.290 nan 0.000 0.568 175 D N 0.521 120.916 120.400 -0.009 0.000 2.371 175 D HA 0.010 4.650 4.640 0.000 0.000 0.221 175 D C 1.229 177.506 176.300 -0.038 0.000 0.986 175 D CA 0.932 54.917 54.000 -0.025 0.000 0.899 175 D CB -0.067 40.739 40.800 0.011 0.000 0.902 175 D HN 0.358 nan 8.370 nan 0.000 0.530 176 D N 0.700 121.091 120.400 -0.015 0.000 2.982 176 D HA -0.029 4.611 4.640 0.000 0.000 0.238 176 D C 1.545 177.821 176.300 -0.040 0.000 1.168 176 D CA -0.121 53.882 54.000 0.005 0.000 0.947 176 D CB -0.249 40.569 40.800 0.030 0.000 1.147 176 D HN 0.261 nan 8.370 nan 0.000 0.450 177 R N -0.734 119.663 120.500 -0.171 0.000 2.339 177 R HA -0.084 4.256 4.340 0.000 0.000 0.199 177 R C 0.410 176.505 176.300 -0.342 0.000 1.018 177 R CA 0.869 56.795 56.100 -0.290 0.000 1.036 177 R CB -0.201 29.764 30.300 -0.558 0.000 0.899 177 R HN 0.256 nan 8.270 nan 0.000 0.473 178 Y N 0.104 120.403 120.300 -0.003 0.000 2.447 178 Y HA 0.196 4.746 4.550 0.000 0.000 0.286 178 Y C 2.269 178.273 175.900 0.173 0.000 1.153 178 Y CA -0.224 57.848 58.100 -0.047 0.000 1.241 178 Y CB -0.003 38.265 38.460 -0.320 0.000 1.284 178 Y HN -0.144 nan 8.280 nan 0.000 0.520 179 I N 0.504 121.216 120.570 0.237 0.000 2.226 179 I HA -0.261 3.909 4.170 0.000 0.000 0.245 179 I C 2.440 178.626 176.117 0.115 0.000 1.100 179 I CA 1.705 63.107 61.300 0.170 0.000 1.374 179 I CB -1.574 36.496 38.000 0.117 0.000 1.057 179 I HN 0.218 nan 8.210 nan 0.000 0.413 180 A N 0.349 123.208 122.820 0.066 0.000 1.969 180 A HA -0.109 4.211 4.320 0.000 0.000 0.218 180 A C 2.541 180.075 177.584 -0.084 0.000 1.169 180 A CA 1.275 53.294 52.037 -0.030 0.000 0.635 180 A CB -0.809 18.152 19.000 -0.065 0.000 0.810 180 A HN 0.246 nan 8.150 nan 0.000 0.445 181 V N 0.670 120.618 119.914 0.056 0.000 2.343 181 V HA -0.257 3.863 4.120 0.000 0.000 0.247 181 V C 2.151 178.263 176.094 0.030 0.000 1.051 181 V CA 2.353 64.698 62.300 0.075 0.000 1.036 181 V CB -0.745 31.249 31.823 0.285 0.000 0.654 181 V HN 0.513 nan 8.190 nan 0.000 0.451 182 D N -0.197 120.256 120.400 0.088 0.000 2.117 182 D HA -0.084 4.556 4.640 0.000 0.000 0.197 182 D C 1.386 177.683 176.300 -0.006 0.000 0.987 182 D CA 0.879 54.907 54.000 0.046 0.000 0.829 182 D CB -0.172 40.681 40.800 0.087 0.000 0.961 182 D HN 0.467 nan 8.370 nan 0.000 0.460 186 L N 1.804 122.944 121.223 -0.140 0.000 2.127 186 L HA -0.149 4.191 4.340 0.000 0.000 0.211 186 L C 1.560 178.355 176.870 -0.126 0.000 1.089 186 L CA 1.756 56.528 54.840 -0.113 0.000 0.757 186 L CB -0.363 41.672 42.059 -0.041 0.000 0.899 186 L HN 0.221 nan 8.230 nan 0.000 0.434 187 K N -0.181 120.162 120.400 -0.095 0.000 2.446 187 K HA 0.184 4.504 4.320 0.000 0.000 0.203 187 K C 0.879 177.372 176.600 -0.178 0.000 1.027 187 K CA 0.424 56.656 56.287 -0.092 0.000 1.166 187 K CB 0.490 33.013 32.500 0.038 0.000 0.869 187 K HN 0.294 nan 8.250 nan 0.000 0.504 188 G N 1.804 110.418 108.800 -0.309 0.000 2.323 188 G HA2 -0.248 3.712 3.960 0.000 0.000 0.292 188 G HA3 -0.248 3.712 3.960 0.000 0.000 0.292 188 G C 0.187 175.067 174.900 -0.033 0.000 1.040 188 G CA -0.005 44.858 45.100 -0.396 0.000 0.942 188 G HN 0.151 nan 8.290 nan 0.000 0.506 189 V N 0.517 120.465 119.914 0.057 0.000 2.655 189 V HA 0.083 4.203 4.120 0.000 0.000 0.300 189 V C 1.595 177.842 176.094 0.253 0.000 1.044 189 V CA 0.395 62.782 62.300 0.144 0.000 1.095 189 V CB 1.056 32.956 31.823 0.127 0.000 0.952 189 V HN 0.418 nan 8.190 nan 0.000 0.485 190 D N 2.545 123.053 120.400 0.181 0.000 2.144 190 D HA -0.037 4.603 4.640 0.000 0.000 0.200 190 D C 0.324 176.672 176.300 0.079 0.000 0.978 190 D CA 1.307 55.392 54.000 0.141 0.000 0.833 190 D CB 0.303 41.174 40.800 0.118 0.000 0.961 190 D HN 0.378 nan 8.370 nan 0.000 0.470 191 V N 1.075 121.061 119.914 0.120 0.000 2.808 191 V HA 0.528 4.649 4.120 0.000 0.000 0.308 191 V C -0.187 176.080 176.094 0.289 0.000 1.099 191 V CA -0.930 61.433 62.300 0.106 0.000 0.920 191 V CB 2.582 34.395 31.823 -0.016 0.000 1.014 191 V HN 0.107 nan 8.190 nan 0.000 0.425 192 L N 2.003 123.383 121.223 0.262 0.000 2.838 192 L HA 0.807 5.147 4.340 0.000 0.000 0.266 192 L C -2.886 174.167 176.870 0.306 0.000 1.040 192 L CA -1.298 53.714 54.840 0.286 0.000 0.906 192 L CB 2.935 45.056 42.059 0.103 0.000 1.501 192 L HN 0.399 nan 8.230 nan 0.000 0.407 193 P HA 0.219 nan 4.420 nan 0.000 0.320 193 P C 0.342 177.781 177.300 0.232 0.000 1.517 193 P CA 0.398 63.612 63.100 0.191 0.000 1.347 193 P CB 0.295 32.088 31.700 0.156 0.000 1.624 194 H N 1.136 120.384 119.070 0.298 0.000 4.884 194 H HA -0.372 4.184 4.556 0.000 0.000 0.061 194 H C 1.217 176.658 175.328 0.189 0.000 0.590 194 H CA 3.791 60.006 56.048 0.278 0.000 0.961 194 H CB -1.773 28.005 29.762 0.027 0.000 0.443 194 H HN 0.201 nan 8.280 nan 0.000 0.794 195 A N -0.784 122.196 122.820 0.265 0.000 3.396 195 A HA -0.185 4.136 4.320 0.000 0.000 0.267 195 A C 1.239 178.838 177.584 0.025 0.000 1.139 195 A CA 1.355 53.411 52.037 0.032 0.000 1.115 195 A CB -2.237 16.685 19.000 -0.130 0.000 1.133 195 A HN 1.774 nan 8.150 nan 0.000 0.920 196 L N -1.142 120.265 121.223 0.308 0.000 3.879 196 L HA -0.174 4.166 4.340 0.000 0.000 0.481 196 L C -0.085 176.788 176.870 0.005 0.000 1.232 196 L CA 1.060 56.036 54.840 0.227 0.000 0.736 196 L CB -1.113 41.011 42.059 0.109 0.000 1.511 196 L HN 0.581 nan 8.230 nan 0.000 0.830 197 I N 2.562 123.163 120.570 0.052 0.000 2.227 197 I HA 0.141 4.311 4.170 0.000 0.000 0.297 197 I C 1.252 177.388 176.117 0.031 0.000 1.173 197 I CA 0.381 61.674 61.300 -0.011 0.000 1.356 197 I CB -0.526 37.475 38.000 0.002 0.000 1.485 197 I HN 0.677 nan 8.210 nan 0.000 0.604 198 N N 3.223 121.853 118.700 -0.116 0.000 2.235 198 N HA 0.045 4.785 4.740 0.000 0.000 0.231 198 N C -0.177 175.249 175.510 -0.140 0.000 1.177 198 N CA -0.249 52.678 53.050 -0.206 0.000 0.874 198 N CB 0.420 38.558 38.487 -0.581 0.000 1.097 198 N HN 0.391 nan 8.380 nan 0.000 0.518 199 N N 0.299 118.932 118.700 -0.112 0.000 2.425 199 N HA 0.152 4.892 4.740 0.000 0.000 0.289 199 N C 0.188 175.603 175.510 -0.158 0.000 1.074 199 N CA -0.286 52.692 53.050 -0.119 0.000 0.905 199 N CB 2.370 40.792 38.487 -0.109 0.000 1.586 199 N HN -0.220 nan 8.380 nan 0.000 0.490 200 V N 3.347 123.145 119.914 -0.193 0.000 2.270 200 V HA -0.168 3.952 4.120 0.000 0.000 0.245 200 V C 2.314 178.089 176.094 -0.532 0.000 1.043 200 V CA 2.020 64.128 62.300 -0.320 0.000 1.014 200 V CB -0.490 31.146 31.823 -0.311 0.000 0.645 200 V HN 0.756 nan 8.190 nan 0.000 0.447 201 E N -0.331 119.532 120.200 -0.561 0.000 2.077 201 E HA -0.225 4.125 4.350 0.000 0.000 0.193 201 E C 2.060 178.461 176.600 -0.332 0.000 0.989 201 E CA 1.365 57.364 56.400 -0.667 0.000 0.800 201 E CB 0.088 29.628 29.700 -0.266 0.000 0.746 201 E HN 0.544 nan 8.360 nan 0.000 0.452 202 E N -0.347 119.731 120.200 -0.203 0.000 2.364 202 E HA 0.034 4.384 4.350 0.000 0.000 0.196 202 E C 1.346 177.881 176.600 -0.109 0.000 0.990 202 E CA 0.536 56.866 56.400 -0.118 0.000 0.886 202 E CB 0.443 30.099 29.700 -0.073 0.000 0.866 202 E HN 0.235 nan 8.360 nan 0.000 0.493 203 K N -0.482 119.836 120.400 -0.136 0.000 2.380 203 K HA 0.157 4.477 4.320 0.000 0.000 0.200 203 K C 1.808 178.349 176.600 -0.098 0.000 1.201 203 K CA -0.047 56.169 56.287 -0.119 0.000 0.916 203 K CB 0.324 32.746 32.500 -0.130 0.000 1.187 203 K HN -0.102 nan 8.250 nan 0.000 0.498 204 L N 0.652 121.803 121.223 -0.121 0.000 2.168 204 L HA 0.260 4.600 4.340 0.000 0.000 0.203 204 L C 0.366 177.171 176.870 -0.108 0.000 1.078 204 L CA 1.806 56.593 54.840 -0.088 0.000 0.780 204 L CB 0.133 42.120 42.059 -0.119 0.000 0.939 204 L HN 0.309 nan 8.230 nan 0.000 0.451 205 G N -2.199 106.469 108.800 -0.221 0.000 2.719 205 G HA2 -0.240 3.720 3.960 0.000 0.000 0.686 205 G HA3 -0.240 3.720 3.960 0.000 0.000 0.686 205 G C -0.003 174.720 174.900 -0.294 0.000 1.201 205 G CA -0.158 44.806 45.100 -0.227 0.000 0.768 205 G HN 0.106 nan 8.290 nan 0.000 0.629 206 F N 0.450 120.342 119.950 -0.096 0.000 2.333 206 F HA 0.073 4.600 4.527 0.000 0.000 0.300 206 F C 2.494 178.167 175.800 -0.211 0.000 1.083 206 F CA 1.698 59.614 58.000 -0.140 0.000 1.395 206 F CB 0.180 39.123 39.000 -0.095 0.000 1.056 206 F HN 0.328 nan 8.300 nan 0.000 0.529 207 K N -0.550 119.837 120.400 -0.022 0.000 2.506 207 K HA 0.351 4.671 4.320 0.000 0.000 0.204 207 K C 1.227 177.743 176.600 -0.140 0.000 1.045 207 K CA 0.602 56.829 56.287 -0.099 0.000 1.074 207 K CB 0.448 32.967 32.500 0.032 0.000 0.842 207 K HN 0.187 nan 8.250 nan 0.000 0.514 208 G N 2.680 111.357 108.800 -0.205 0.000 2.162 208 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 208 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 208 G C 0.897 175.904 174.900 0.178 0.000 0.976 208 G CA 0.863 45.870 45.100 -0.154 0.000 0.655 208 G HN 0.438 nan 8.290 nan 0.000 0.533 209 E N 0.992 121.264 120.200 0.120 0.000 2.152 209 E HA -0.064 4.287 4.350 0.000 0.000 0.192 209 E C 2.010 178.693 176.600 0.139 0.000 0.983 209 E CA 1.398 57.889 56.400 0.152 0.000 0.818 209 E CB -0.379 29.389 29.700 0.114 0.000 0.758 209 E HN 0.580 nan 8.360 nan 0.000 0.467 210 K N 0.251 120.709 120.400 0.097 0.000 2.057 210 K HA -0.052 4.268 4.320 0.000 0.000 0.206 210 K C 2.308 179.006 176.600 0.163 0.000 1.050 210 K CA 1.102 57.449 56.287 0.100 0.000 0.935 210 K CB -0.236 32.284 32.500 0.033 0.000 0.715 210 K HN 0.067 nan 8.250 nan 0.000 0.439 211 L N 1.794 123.120 121.223 0.171 0.000 2.083 211 L HA -0.133 4.207 4.340 0.000 0.000 0.209 211 L C 2.366 179.396 176.870 0.267 0.000 1.083 211 L CA 1.548 56.531 54.840 0.238 0.000 0.752 211 L CB -0.405 41.805 42.059 0.252 0.000 0.899 211 L HN 0.046 nan 8.230 nan 0.000 0.433 212 R N -0.304 120.345 120.500 0.247 0.000 2.083 212 R HA -0.203 4.137 4.340 0.000 0.000 0.237 212 R C 2.166 178.564 176.300 0.164 0.000 1.137 212 R CA 2.083 58.289 56.100 0.176 0.000 0.951 212 R CB -0.275 30.130 30.300 0.174 0.000 0.851 212 R HN 0.542 nan 8.270 nan 0.000 0.434 213 E N -0.855 119.456 120.200 0.185 0.000 2.110 213 E HA -0.242 4.108 4.350 0.000 0.000 0.193 213 E C 1.737 178.492 176.600 0.258 0.000 0.988 213 E CA 1.322 57.836 56.400 0.190 0.000 0.804 213 E CB -0.209 29.596 29.700 0.175 0.000 0.745 213 E HN 0.412 nan 8.360 nan 0.000 0.458 214 Y N 1.142 121.549 120.300 0.178 0.000 2.200 214 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 214 Y C 2.111 178.161 175.900 0.250 0.000 1.137 214 Y CA 1.042 59.274 58.100 0.220 0.000 1.163 214 Y CB -0.229 38.298 38.460 0.112 0.000 0.988 214 Y HN -0.194 nan 8.280 nan 0.000 0.518 215 V N 0.750 120.733 119.914 0.116 0.000 2.343 215 V HA -0.304 3.816 4.120 0.000 0.000 0.247 215 V C 2.453 178.525 176.094 -0.037 0.000 1.051 215 V CA 2.240 64.542 62.300 0.003 0.000 1.036 215 V CB -0.761 31.094 31.823 0.053 0.000 0.654 215 V HN 0.271 nan 8.190 nan 0.000 0.451 216 R N -0.467 120.050 120.500 0.028 0.000 2.081 216 R HA -0.215 4.125 4.340 0.000 0.000 0.235 216 R C 1.971 178.274 176.300 0.005 0.000 1.131 216 R CA 2.030 58.139 56.100 0.015 0.000 0.960 216 R CB -0.958 29.373 30.300 0.052 0.000 0.856 216 R HN 0.611 nan 8.270 nan 0.000 0.436 217 W N 0.247 121.489 121.300 -0.097 0.000 2.335 217 W HA -0.209 4.451 4.660 0.000 0.000 0.311 217 W C 1.701 178.126 176.519 -0.156 0.000 1.213 217 W CA 1.711 59.006 57.345 -0.084 0.000 1.274 217 W CB -0.508 28.953 29.460 0.002 0.000 1.148 217 W HN 0.254 nan 8.180 nan 0.000 0.498 218 L N 1.433 122.565 121.223 -0.152 0.000 1.994 218 L HA -0.190 4.150 4.340 0.000 0.000 0.208 218 L C 2.771 179.447 176.870 -0.324 0.000 1.071 218 L CA 3.073 57.730 54.840 -0.304 0.000 0.745 218 L CB -1.500 40.372 42.059 -0.312 0.000 0.892 218 L HN 0.154 nan 8.230 nan 0.000 0.431 219 S N -1.673 113.889 115.700 -0.229 0.000 2.383 219 S HA -0.177 4.293 4.470 0.000 0.000 0.227 219 S C 1.795 176.260 174.600 -0.225 0.000 1.026 219 S CA 1.035 59.116 58.200 -0.199 0.000 0.981 219 S CB -0.845 62.268 63.200 -0.145 0.000 0.818 219 S HN 0.509 nan 8.310 nan 0.000 0.472 220 D N 1.625 121.871 120.400 -0.256 0.000 2.123 220 D HA -0.065 4.575 4.640 0.000 0.000 0.196 220 D C 2.158 178.254 176.300 -0.340 0.000 0.992 220 D CA 1.131 54.976 54.000 -0.258 0.000 0.833 220 D CB -0.322 40.325 40.800 -0.254 0.000 0.954 220 D HN 0.333 nan 8.370 nan 0.000 0.455 221 R N 0.562 120.724 120.500 -0.563 0.000 2.073 221 R HA -0.000 4.340 4.340 0.000 0.000 0.234 221 R C 2.360 178.481 176.300 -0.298 0.000 1.134 221 R CA 0.811 56.564 56.100 -0.579 0.000 0.952 221 R CB -0.643 29.026 30.300 -1.052 0.000 0.850 221 R HN 0.179 nan 8.270 nan 0.000 0.433 222 I N 0.032 120.458 120.570 -0.240 0.000 2.163 222 I HA -0.283 3.887 4.170 0.000 0.000 0.243 222 I C 1.591 177.674 176.117 -0.056 0.000 1.085 222 I CA 0.943 62.189 61.300 -0.089 0.000 1.347 222 I CB -0.277 37.660 38.000 -0.104 0.000 1.044 222 I HN 0.135 nan 8.210 nan 0.000 0.408 223 L N -0.039 121.121 121.223 -0.104 0.000 2.131 223 L HA -0.171 4.169 4.340 0.000 0.000 0.210 223 L C 2.633 179.470 176.870 -0.055 0.000 1.092 223 L CA 1.663 56.462 54.840 -0.067 0.000 0.759 223 L CB -1.072 40.939 42.059 -0.081 0.000 0.903 223 L HN 0.211 nan 8.230 nan 0.000 0.435 224 S N -1.336 114.310 115.700 -0.089 0.000 2.371 224 S HA -0.018 4.452 4.470 0.000 0.000 0.221 224 S C 1.834 176.402 174.600 -0.052 0.000 1.036 224 S CA 0.444 58.600 58.200 -0.074 0.000 0.965 224 S CB 0.027 63.163 63.200 -0.105 0.000 0.845 224 S HN 0.225 nan 8.310 nan 0.000 0.475 225 L N 2.328 123.515 121.223 -0.060 0.000 2.270 225 L HA 0.192 4.532 4.340 0.000 0.000 0.210 225 L C 1.334 178.189 176.870 -0.024 0.000 1.104 225 L CA 0.654 55.468 54.840 -0.042 0.000 0.804 225 L CB -1.209 40.818 42.059 -0.052 0.000 0.937 225 L HN 0.522 nan 8.230 nan 0.000 0.450 226 R N -0.154 120.352 120.500 0.009 0.000 2.756 226 R HA -0.012 4.329 4.340 0.000 0.000 0.264 226 R C 1.306 177.614 176.300 0.013 0.000 1.026 226 R CA 0.755 56.875 56.100 0.034 0.000 1.121 226 R CB 0.129 30.541 30.300 0.186 0.000 0.999 226 R HN 0.106 nan 8.270 nan 0.000 0.449 227 S N 0.564 116.261 115.700 -0.004 0.000 2.461 227 S HA -0.029 4.441 4.470 0.000 0.000 0.228 227 S C 0.652 175.264 174.600 0.020 0.000 1.005 227 S CA 0.270 58.469 58.200 -0.002 0.000 0.942 227 S CB -0.110 63.079 63.200 -0.018 0.000 0.776 227 S HN 0.841 nan 8.310 nan 0.000 0.514 228 S N 0.004 115.733 115.700 0.048 0.000 2.587 228 S HA 0.519 4.989 4.470 0.000 0.000 0.269 228 S C -3.011 171.641 174.600 0.087 0.000 1.154 228 S CA -1.022 57.211 58.200 0.054 0.000 0.824 228 S CB 1.195 64.422 63.200 0.045 0.000 1.118 228 S HN -0.030 nan 8.310 nan 0.000 0.462 229 P HA 0.071 nan 4.420 nan 0.000 0.230 229 P C 1.000 178.354 177.300 0.091 0.000 1.158 229 P CA 0.529 63.675 63.100 0.076 0.000 0.769 229 P CB -0.125 31.601 31.700 0.044 0.000 0.807 230 R N -1.533 119.021 120.500 0.091 0.000 2.193 230 R HA -0.112 4.228 4.340 0.000 0.000 0.229 230 R C 0.762 177.160 176.300 0.164 0.000 1.110 230 R CA 0.568 56.726 56.100 0.098 0.000 0.988 230 R CB -0.682 29.668 30.300 0.083 0.000 0.871 230 R HN 0.218 nan 8.270 nan 0.000 0.458 231 Y N 1.121 121.450 120.300 0.050 0.000 2.556 231 Y HA 0.097 4.647 4.550 0.000 0.000 0.352 231 Y C -0.904 175.043 175.900 0.078 0.000 1.006 231 Y CA -1.032 57.096 58.100 0.047 0.000 1.277 231 Y CB -0.063 38.403 38.460 0.011 0.000 1.136 231 Y HN -0.022 nan 8.280 nan 0.000 0.523 232 H N 7.775 126.627 119.070 -0.362 0.000 2.448 232 H HA 0.410 4.966 4.556 0.000 0.000 0.237 232 H C -2.627 172.478 175.328 -0.372 0.000 1.391 232 H CA -2.004 53.846 56.048 -0.331 0.000 1.477 232 H CB 0.461 30.135 29.762 -0.146 0.000 1.520 232 H HN 0.481 nan 8.280 nan 0.000 0.502 233 P HA 0.193 nan 4.420 nan 0.000 0.276 233 P C -0.320 176.817 177.300 -0.271 0.000 1.261 233 P CA -0.519 62.328 63.100 -0.422 0.000 0.800 233 P CB 1.435 32.835 31.700 -0.499 0.000 1.066 234 T N 0.864 115.339 114.554 -0.132 0.000 2.875 234 T HA 0.429 4.779 4.350 0.000 0.000 0.284 234 T C 0.152 174.823 174.700 -0.049 0.000 0.995 234 T CA -0.395 61.662 62.100 -0.073 0.000 1.060 234 T CB 0.203 69.040 68.868 -0.051 0.000 0.967 234 T HN 0.168 nan 8.240 nan 0.000 0.476 235 L N 3.259 124.477 121.223 -0.008 0.000 2.289 235 L HA 0.500 4.840 4.340 0.000 0.000 0.285 235 L C 0.007 176.934 176.870 0.094 0.000 1.049 235 L CA -0.677 54.188 54.840 0.042 0.000 0.804 235 L CB 0.852 42.922 42.059 0.020 0.000 1.195 235 L HN 0.737 nan 8.230 nan 0.000 0.428 236 H N 3.852 122.897 119.070 -0.042 0.000 3.018 236 H HA 0.581 5.137 4.556 0.000 0.000 0.334 236 H C -1.389 173.963 175.328 0.041 0.000 0.983 236 H CA -0.599 55.350 56.048 -0.164 0.000 1.363 236 H CB 1.402 30.686 29.762 -0.797 0.000 1.668 236 H HN 0.503 nan 8.280 nan 0.000 0.513 237 I N 4.139 124.866 120.570 0.262 0.000 2.498 237 I HA 0.151 4.321 4.170 0.000 0.000 0.290 237 I C -0.878 175.292 176.117 0.088 0.000 1.032 237 I CA -0.771 60.645 61.300 0.194 0.000 1.073 237 I CB 1.893 39.997 38.000 0.174 0.000 1.251 237 I HN 0.594 nan 8.210 nan 0.000 0.426 238 D N 5.376 125.718 120.400 -0.096 0.000 2.280 238 D HA 0.270 4.910 4.640 0.000 0.000 0.236 238 D C 0.451 176.749 176.300 -0.003 0.000 1.082 238 D CA -0.294 53.596 54.000 -0.183 0.000 0.834 238 D CB 2.081 42.531 40.800 -0.582 0.000 1.100 238 D HN 0.347 nan 8.370 nan 0.000 0.486 239 V N 2.280 122.213 119.914 0.031 0.000 3.483 239 V HA 0.226 4.346 4.120 0.000 0.000 0.301 239 V C 0.230 176.451 176.094 0.211 0.000 1.389 239 V CA -0.277 62.109 62.300 0.144 0.000 1.101 239 V CB -1.441 30.450 31.823 0.113 0.000 0.971 239 V HN 0.591 nan 8.190 nan 0.000 0.434 240 Y N 1.557 121.860 120.300 0.005 0.000 3.491 240 Y HA -0.097 4.453 4.550 0.000 0.000 0.215 240 Y C 1.739 177.639 175.900 -0.001 0.000 1.219 240 Y CA 1.197 59.292 58.100 -0.009 0.000 1.485 240 Y CB -1.729 36.709 38.460 -0.038 0.000 1.450 240 Y HN 0.866 nan 8.280 nan 0.000 0.603 241 G N -1.635 107.216 108.800 0.085 0.000 2.184 241 G HA2 -0.408 3.552 3.960 0.000 0.000 0.264 241 G HA3 -0.408 3.552 3.960 0.000 0.000 0.264 241 G C 1.028 175.974 174.900 0.077 0.000 0.975 241 G CA 1.116 46.269 45.100 0.088 0.000 0.642 241 G HN 1.050 nan 8.290 nan 0.000 0.536 242 T N -1.232 113.365 114.554 0.071 0.000 2.915 242 T HA 0.143 4.493 4.350 0.000 0.000 0.269 242 T C 2.329 177.020 174.700 -0.015 0.000 1.071 242 T CA 1.288 63.398 62.100 0.015 0.000 1.132 242 T CB -0.135 68.727 68.868 -0.010 0.000 0.878 242 T HN 0.430 nan 8.240 nan 0.000 0.479 243 I N 1.799 122.397 120.570 0.046 0.000 2.226 243 I HA -0.025 4.145 4.170 0.000 0.000 0.245 243 I C 3.045 179.239 176.117 0.128 0.000 1.100 243 I CA 1.329 62.680 61.300 0.085 0.000 1.374 243 I CB -0.874 37.271 38.000 0.241 0.000 1.057 243 I HN 0.432 nan 8.210 nan 0.000 0.413 244 G N 1.075 109.950 108.800 0.125 0.000 2.442 244 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 244 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 244 G C 1.712 176.652 174.900 0.066 0.000 1.141 244 G CA 0.506 45.680 45.100 0.124 0.000 0.763 244 G HN 0.255 nan 8.290 nan 0.000 0.554 245 L N 0.710 121.942 121.223 0.015 0.000 2.017 245 L HA -0.054 4.286 4.340 0.000 0.000 0.208 245 L C 2.869 179.690 176.870 -0.082 0.000 1.073 245 L CA 1.468 56.297 54.840 -0.018 0.000 0.745 245 L CB -0.491 41.555 42.059 -0.022 0.000 0.894 245 L HN 0.437 nan 8.230 nan 0.000 0.432 246 I N -4.451 115.986 120.570 -0.222 0.000 2.830 246 I HA -0.169 4.001 4.170 0.000 0.000 0.263 246 I C 1.240 177.016 176.117 -0.568 0.000 1.230 246 I CA 1.254 62.299 61.300 -0.425 0.000 1.480 246 I CB -0.205 37.419 38.000 -0.628 0.000 1.095 246 I HN -0.008 nan 8.210 nan 0.000 0.455 247 F N 1.375 121.313 119.950 -0.019 0.000 2.668 247 F HA 0.360 4.887 4.527 0.000 0.000 0.301 247 F C 0.397 176.200 175.800 0.005 0.000 1.106 247 F CA -0.967 57.029 58.000 -0.008 0.000 1.289 247 F CB -0.742 38.254 39.000 -0.005 0.000 1.006 247 F HN -0.009 nan 8.300 nan 0.000 0.535 251 P HA -0.086 nan 4.420 nan 0.000 0.218 251 P C 1.566 178.855 177.300 -0.019 0.000 1.149 251 P CA 0.428 63.535 63.100 0.012 0.000 0.817 251 P CB 0.659 32.363 31.700 0.008 0.000 0.785 252 V N 0.819 120.713 119.914 -0.032 0.000 2.358 252 V HA -0.170 3.950 4.120 0.000 0.000 0.246 252 V C 2.829 178.859 176.094 -0.107 0.000 1.047 252 V CA 1.733 64.001 62.300 -0.052 0.000 1.035 252 V CB -1.047 30.753 31.823 -0.039 0.000 0.658 252 V HN 0.055 nan 8.190 nan 0.000 0.452 253 R N -0.938 119.471 120.500 -0.151 0.000 2.092 253 R HA -0.150 4.190 4.340 0.000 0.000 0.231 253 R C 2.367 178.323 176.300 -0.573 0.000 1.119 253 R CA 1.705 57.593 56.100 -0.352 0.000 0.970 253 R CB -0.729 29.371 30.300 -0.332 0.000 0.864 253 R HN 0.466 nan 8.270 nan 0.000 0.440 254 C N 0.126 119.242 119.300 -0.306 0.000 2.432 254 C HA -0.086 4.374 4.460 0.000 0.000 0.277 254 C C 2.950 177.915 174.990 -0.042 0.000 1.249 254 C CA 0.884 59.834 59.018 -0.113 0.000 1.725 254 C CB -0.939 26.849 27.740 0.081 0.000 2.028 254 C HN 0.598 nan 8.230 nan 0.000 0.477 255 A N 0.180 122.968 122.820 -0.053 0.000 1.902 255 A HA -0.240 4.080 4.320 0.000 0.000 0.217 255 A C 2.138 179.686 177.584 -0.060 0.000 1.181 255 A CA 1.952 53.969 52.037 -0.034 0.000 0.623 255 A CB -0.748 18.235 19.000 -0.029 0.000 0.818 255 A HN 0.728 nan 8.150 nan 0.000 0.443 256 E N -1.468 118.673 120.200 -0.098 0.000 2.058 256 E HA -0.276 4.074 4.350 0.000 0.000 0.194 256 E C 1.876 178.437 176.600 -0.066 0.000 0.997 256 E CA 1.774 58.120 56.400 -0.089 0.000 0.801 256 E CB -0.369 29.263 29.700 -0.112 0.000 0.746 256 E HN 0.716 nan 8.360 nan 0.000 0.450 257 Y N 1.074 121.254 120.300 -0.200 0.000 2.145 257 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 257 Y C 2.030 177.929 175.900 -0.002 0.000 1.145 257 Y CA 1.827 59.881 58.100 -0.076 0.000 1.148 257 Y CB -0.327 38.119 38.460 -0.024 0.000 0.981 257 Y HN 0.030 nan 8.280 nan 0.000 0.507 258 I N 0.367 120.857 120.570 -0.132 0.000 2.208 258 I HA -0.365 3.805 4.170 0.000 0.000 0.245 258 I C 2.676 178.666 176.117 -0.213 0.000 1.097 258 I CA 1.422 62.609 61.300 -0.189 0.000 1.363 258 I CB -0.782 37.203 38.000 -0.024 0.000 1.051 258 I HN 0.362 nan 8.210 nan 0.000 0.413 259 A N 0.534 123.265 122.820 -0.148 0.000 1.972 259 A HA -0.233 4.087 4.320 0.000 0.000 0.219 259 A C 2.456 179.955 177.584 -0.141 0.000 1.169 259 A CA 2.088 54.049 52.037 -0.126 0.000 0.635 259 A CB -0.837 18.110 19.000 -0.087 0.000 0.810 259 A HN 0.545 nan 8.150 nan 0.000 0.446 260 S N -0.182 115.415 115.700 -0.172 0.000 2.474 260 S HA -0.022 4.448 4.470 0.000 0.000 0.235 260 S C 1.665 176.164 174.600 -0.169 0.000 0.997 260 S CA 1.210 59.323 58.200 -0.145 0.000 0.949 260 S CB -0.625 62.509 63.200 -0.111 0.000 0.766 260 S HN 0.477 nan 8.310 nan 0.000 0.517 261 L N 0.936 122.013 121.223 -0.244 0.000 2.395 261 L HA 0.084 4.424 4.340 0.000 0.000 0.218 261 L C 2.802 179.603 176.870 -0.116 0.000 1.130 261 L CA 1.169 55.897 54.840 -0.187 0.000 0.826 261 L CB -0.531 41.395 42.059 -0.222 0.000 0.941 261 L HN 0.445 nan 8.230 nan 0.000 0.451 262 E N 1.405 121.536 120.200 -0.116 0.000 2.118 262 E HA -0.297 4.053 4.350 0.000 0.000 0.195 262 E C 2.462 179.020 176.600 -0.070 0.000 0.992 262 E CA 2.036 58.380 56.400 -0.093 0.000 0.804 262 E CB 0.111 29.754 29.700 -0.095 0.000 0.741 262 E HN 0.439 nan 8.360 nan 0.000 0.458 263 K N 1.095 121.458 120.400 -0.061 0.000 2.063 263 K HA -0.182 4.138 4.320 0.000 0.000 0.208 263 K C 1.765 178.342 176.600 -0.039 0.000 1.048 263 K CA 1.759 58.020 56.287 -0.043 0.000 0.928 263 K CB -0.796 31.685 32.500 -0.033 0.000 0.713 263 K HN 0.183 nan 8.250 nan 0.000 0.442 264 E N -0.142 120.035 120.200 -0.039 0.000 2.418 264 E HA 0.042 4.392 4.350 0.000 0.000 0.197 264 E C 2.024 178.598 176.600 -0.044 0.000 1.026 264 E CA 0.962 57.345 56.400 -0.029 0.000 0.862 264 E CB -0.185 29.509 29.700 -0.010 0.000 0.799 264 E HN 0.618 nan 8.360 nan 0.000 0.518 265 A N 0.572 123.358 122.820 -0.056 0.000 2.208 265 A HA -0.073 4.247 4.320 0.000 0.000 0.209 265 A C 0.755 178.291 177.584 -0.081 0.000 1.161 265 A CA 0.100 52.094 52.037 -0.072 0.000 0.782 265 A CB -0.192 18.765 19.000 -0.072 0.000 0.816 265 A HN 0.216 nan 8.150 nan 0.000 0.477 266 Q N -2.231 117.532 119.800 -0.060 0.000 2.451 266 Q HA -0.259 4.081 4.340 0.000 0.000 0.305 266 Q C 0.903 176.880 176.000 -0.037 0.000 1.345 266 Q CA 0.506 56.279 55.803 -0.050 0.000 0.854 266 Q CB -2.280 26.421 28.738 -0.061 0.000 1.162 266 Q HN 1.655 nan 8.270 nan 0.000 0.440 267 G N -1.010 107.776 108.800 -0.023 0.000 2.199 267 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 267 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 267 G C 0.188 175.109 174.900 0.034 0.000 0.982 267 G CA 0.230 45.351 45.100 0.035 0.000 0.632 267 G HN 0.329 nan 8.290 nan 0.000 0.529 268 L N 2.093 123.238 121.223 -0.130 0.000 2.319 268 L HA 0.386 4.726 4.340 0.000 0.000 0.280 268 L C -1.780 175.031 176.870 -0.099 0.000 1.099 268 L CA -2.011 52.677 54.840 -0.253 0.000 0.828 268 L CB 0.708 42.574 42.059 -0.322 0.000 1.150 268 L HN -0.096 nan 8.230 nan 0.000 0.442 269 P HA 0.053 nan 4.420 nan 0.000 0.266 269 P C -0.840 176.461 177.300 0.001 0.000 1.195 269 P CA -0.184 62.910 63.100 -0.011 0.000 0.768 269 P CB 0.677 32.411 31.700 0.058 0.000 0.838 270 L N 4.718 125.903 121.223 -0.064 0.000 2.362 270 L HA 0.535 4.875 4.340 0.000 0.000 0.275 270 L C -1.550 175.227 176.870 -0.156 0.000 0.998 270 L CA -0.657 54.154 54.840 -0.049 0.000 0.820 270 L CB 0.930 42.937 42.059 -0.086 0.000 1.270 270 L HN 0.220 nan 8.230 nan 0.000 0.415 271 Y N 5.243 125.418 120.300 -0.208 0.000 2.409 271 Y HA 0.616 5.166 4.550 0.000 0.000 0.343 271 Y C -0.387 175.345 175.900 -0.280 0.000 0.973 271 Y CA -0.843 57.071 58.100 -0.311 0.000 1.064 271 Y CB 2.000 40.135 38.460 -0.543 0.000 1.207 271 Y HN 0.302 nan 8.280 nan 0.000 0.452 272 I N 3.055 123.565 120.570 -0.100 0.000 2.382 272 I HA 0.236 4.406 4.170 0.000 0.000 0.286 272 I C -0.191 175.890 176.117 -0.060 0.000 1.002 272 I CA -0.868 60.402 61.300 -0.050 0.000 1.135 272 I CB 1.464 39.463 38.000 -0.001 0.000 1.288 272 I HN 0.691 nan 8.210 nan 0.000 0.448 273 E N 4.446 124.606 120.200 -0.067 0.000 2.249 273 E HA 0.491 4.841 4.350 0.000 0.000 0.280 273 E C 0.716 177.299 176.600 -0.027 0.000 1.016 273 E CA -0.305 56.077 56.400 -0.029 0.000 0.830 273 E CB 1.091 30.836 29.700 0.075 0.000 1.081 273 E HN 0.827 nan 8.360 nan 0.000 0.395 274 G N 5.657 114.450 108.800 -0.011 0.000 2.350 274 G HA2 -0.164 3.796 3.960 0.000 0.000 0.298 274 G HA3 -0.164 3.796 3.960 0.000 0.000 0.298 274 G C -1.437 173.479 174.900 0.026 0.000 1.037 274 G CA 0.065 45.153 45.100 -0.021 0.000 1.074 274 G HN 0.634 nan 8.290 nan 0.000 0.511 275 P HA -0.001 nan 4.420 nan 0.000 0.218 275 P C 1.021 178.387 177.300 0.110 0.000 1.149 275 P CA 2.089 65.249 63.100 0.101 0.000 0.817 275 P CB 0.059 31.826 31.700 0.112 0.000 0.785 276 V N -4.038 115.941 119.914 0.109 0.000 3.130 276 V HA 0.747 4.867 4.120 0.000 0.000 0.310 276 V C -1.612 174.562 176.094 0.134 0.000 1.158 276 V CA -1.137 61.232 62.300 0.115 0.000 1.029 276 V CB 2.355 34.246 31.823 0.113 0.000 1.057 276 V HN -0.221 nan 8.190 nan 0.000 0.436 277 D N 1.694 122.180 120.400 0.143 0.000 2.358 277 D HA 0.656 5.296 4.640 0.000 0.000 0.253 277 D C 0.535 176.940 176.300 0.176 0.000 1.288 277 D CA 0.208 54.336 54.000 0.213 0.000 0.950 277 D CB 1.615 42.541 40.800 0.208 0.000 1.197 277 D HN 0.963 nan 8.370 nan 0.000 0.550 278 A N 2.104 125.007 122.820 0.139 0.000 2.235 278 A HA 0.429 4.749 4.320 0.000 0.000 0.208 278 A C 1.742 179.284 177.584 -0.070 0.000 1.172 278 A CA 0.903 52.953 52.037 0.022 0.000 0.786 278 A CB -0.313 18.675 19.000 -0.021 0.000 0.804 278 A HN 1.112 nan 8.150 nan 0.000 0.479 279 G N -0.638 108.142 108.800 -0.034 0.000 2.199 279 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 279 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 279 G C -0.074 174.283 174.900 -0.906 0.000 0.982 279 G CA 0.730 45.748 45.100 -0.138 0.000 0.632 279 G HN 1.567 nan 8.290 nan 0.000 0.529 280 N N -2.312 115.640 118.700 -1.246 0.000 2.859 280 N HA 0.479 5.219 4.740 0.000 0.000 0.250 280 N C 0.373 175.372 175.510 -0.852 0.000 1.341 280 N CA -0.179 52.062 53.050 -1.347 0.000 0.881 280 N CB 0.845 38.945 38.487 -0.645 0.000 1.516 280 N HN 0.094 nan 8.380 nan 0.000 0.503 281 K N -0.081 120.038 120.400 -0.468 0.000 2.002 281 K HA 0.031 4.351 4.320 0.000 0.000 0.209 281 K C -1.033 175.471 176.600 -0.159 0.000 1.048 281 K CA 1.604 57.853 56.287 -0.063 0.000 0.930 281 K CB -0.937 31.631 32.500 0.114 0.000 0.714 281 K HN 0.442 nan 8.250 nan 0.000 0.438 282 P HA -0.137 nan 4.420 nan 0.000 0.215 282 P C 0.410 177.606 177.300 -0.173 0.000 1.153 282 P CA 1.446 64.441 63.100 -0.175 0.000 0.853 282 P CB -0.035 31.581 31.700 -0.140 0.000 0.788 283 D N -1.226 119.071 120.400 -0.171 0.000 2.178 283 D HA -0.148 4.492 4.640 0.000 0.000 0.202 283 D C 2.066 178.304 176.300 -0.102 0.000 0.974 283 D CA 1.008 54.929 54.000 -0.132 0.000 0.841 283 D CB -0.550 40.169 40.800 -0.136 0.000 0.953 283 D HN 0.115 nan 8.370 nan 0.000 0.478 284 Q N 0.559 120.300 119.800 -0.099 0.000 2.046 284 Q HA -0.039 4.302 4.340 0.000 0.000 0.200 284 Q C 2.116 178.090 176.000 -0.043 0.000 0.975 284 Q CA 1.032 56.853 55.803 0.030 0.000 0.836 284 Q CB -0.328 28.553 28.738 0.238 0.000 0.896 284 Q HN 0.298 nan 8.270 nan 0.000 0.428 285 I N 0.076 120.475 120.570 -0.286 0.000 2.208 285 I HA -0.251 3.919 4.170 0.000 0.000 0.245 285 I C 1.407 177.403 176.117 -0.202 0.000 1.097 285 I CA 0.851 61.881 61.300 -0.449 0.000 1.363 285 I CB -0.209 37.410 38.000 -0.635 0.000 1.051 285 I HN 0.143 nan 8.210 nan 0.000 0.413 289 T N 1.012 115.552 114.554 -0.023 0.000 2.720 289 T HA -0.159 4.191 4.350 0.000 0.000 0.268 289 T C 1.807 176.486 174.700 -0.035 0.000 1.037 289 T CA 1.906 63.980 62.100 -0.043 0.000 1.144 289 T CB -0.124 68.708 68.868 -0.060 0.000 0.864 289 T HN 0.420 nan 8.240 nan 0.000 0.444 290 A N 0.921 123.726 122.820 -0.025 0.000 1.930 290 A HA 0.022 4.342 4.320 0.000 0.000 0.217 290 A C 2.278 179.855 177.584 -0.011 0.000 1.175 290 A CA 1.064 53.090 52.037 -0.019 0.000 0.627 290 A CB -0.692 18.299 19.000 -0.015 0.000 0.815 290 A HN 0.525 nan 8.150 nan 0.000 0.443 291 I N -0.560 120.010 120.570 0.001 0.000 2.179 291 I HA -0.216 3.954 4.170 0.000 0.000 0.242 291 I C 2.584 178.706 176.117 0.007 0.000 1.088 291 I CA 1.733 63.040 61.300 0.011 0.000 1.357 291 I CB -0.695 37.326 38.000 0.035 0.000 1.051 291 I HN 0.236 nan 8.210 nan 0.000 0.409 292 T N 0.527 115.074 114.554 -0.012 0.000 2.720 292 T HA -0.252 4.098 4.350 0.000 0.000 0.268 292 T C 1.923 176.605 174.700 -0.029 0.000 1.037 292 T CA 1.594 63.667 62.100 -0.045 0.000 1.144 292 T CB -0.222 68.550 68.868 -0.160 0.000 0.864 292 T HN 0.289 nan 8.240 nan 0.000 0.444 293 K N 0.756 121.136 120.400 -0.032 0.000 2.063 293 K HA -0.202 4.118 4.320 0.000 0.000 0.208 293 K C 2.340 178.932 176.600 -0.013 0.000 1.048 293 K CA 1.725 57.998 56.287 -0.024 0.000 0.928 293 K CB -0.071 32.413 32.500 -0.025 0.000 0.713 293 K HN 0.176 nan 8.250 nan 0.000 0.442 294 E N 0.778 120.971 120.200 -0.012 0.000 2.107 294 E HA -0.110 4.240 4.350 0.000 0.000 0.191 294 E C 1.918 178.512 176.600 -0.010 0.000 0.982 294 E CA 1.071 57.463 56.400 -0.014 0.000 0.809 294 E CB -0.182 29.506 29.700 -0.020 0.000 0.756 294 E HN 0.353 nan 8.360 nan 0.000 0.459 295 L N 0.064 121.289 121.223 0.004 0.000 2.042 295 L HA -0.199 4.141 4.340 0.000 0.000 0.210 295 L C 2.399 179.276 176.870 0.011 0.000 1.076 295 L CA 1.789 56.634 54.840 0.009 0.000 0.749 295 L CB -0.681 41.409 42.059 0.051 0.000 0.893 295 L HN 0.221 nan 8.230 nan 0.000 0.432 296 T N -1.182 113.388 114.554 0.025 0.000 2.777 296 T HA -0.210 4.140 4.350 0.000 0.000 0.266 296 T C 2.007 176.707 174.700 0.000 0.000 1.040 296 T CA 1.096 63.208 62.100 0.020 0.000 1.141 296 T CB -0.207 68.673 68.868 0.020 0.000 0.868 296 T HN 0.253 nan 8.240 nan 0.000 0.444 297 R N 0.651 121.147 120.500 -0.006 0.000 2.096 297 R HA 0.020 4.360 4.340 0.000 0.000 0.235 297 R C 2.126 178.417 176.300 -0.014 0.000 1.127 297 R CA 1.081 57.175 56.100 -0.011 0.000 0.968 297 R CB -0.373 29.919 30.300 -0.013 0.000 0.861 297 R HN 0.376 nan 8.270 nan 0.000 0.440 298 L N -0.402 120.810 121.223 -0.018 0.000 2.465 298 L HA 0.088 4.428 4.340 0.000 0.000 0.224 298 L C 1.218 178.073 176.870 -0.026 0.000 1.145 298 L CA 0.686 55.512 54.840 -0.024 0.000 0.834 298 L CB -0.044 41.997 42.059 -0.031 0.000 0.944 298 L HN 0.577 nan 8.230 nan 0.000 0.451 299 G N 0.233 109.019 108.800 -0.023 0.000 2.176 299 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 299 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 299 G C 0.363 175.239 174.900 -0.041 0.000 1.024 299 G CA 0.503 45.587 45.100 -0.027 0.000 0.755 299 G HN 0.347 nan 8.290 nan 0.000 0.507 300 S N -0.636 115.036 115.700 -0.047 0.000 2.576 300 S HA 0.526 4.997 4.470 0.000 0.000 0.276 300 S C 1.657 176.196 174.600 -0.103 0.000 1.339 300 S CA 0.864 59.020 58.200 -0.073 0.000 1.039 300 S CB 1.049 64.203 63.200 -0.077 0.000 0.902 300 S HN 1.312 nan 8.310 nan 0.000 0.516 301 G N 2.883 111.608 108.800 -0.125 0.000 3.042 301 G HA2 0.236 4.196 3.960 0.000 0.000 0.212 301 G HA3 0.236 4.196 3.960 0.000 0.000 0.212 301 G C 0.035 174.779 174.900 -0.260 0.000 1.166 301 G CA -0.113 44.887 45.100 -0.167 0.000 0.767 301 G HN 0.611 nan 8.290 nan 0.000 0.546 302 V N 0.793 120.554 119.914 -0.254 0.000 2.583 302 V HA 0.310 4.430 4.120 0.000 0.000 0.287 302 V C 0.109 175.916 176.094 -0.478 0.000 1.051 302 V CA -0.364 61.743 62.300 -0.320 0.000 1.010 302 V CB 1.386 33.081 31.823 -0.213 0.000 0.988 302 V HN 0.154 nan 8.190 nan 0.000 0.478 303 K N 4.369 124.359 120.400 -0.683 0.000 2.208 303 K HA 0.748 5.068 4.320 0.000 0.000 0.247 303 K C -0.683 175.716 176.600 -0.334 0.000 0.953 303 K CA -0.678 55.080 56.287 -0.881 0.000 0.837 303 K CB 2.244 33.953 32.500 -1.318 0.000 1.131 303 K HN 0.720 nan 8.250 nan 0.000 0.431 304 I N -1.932 118.696 120.570 0.098 0.000 2.693 304 I HA 0.596 4.766 4.170 0.000 0.000 0.303 304 I C -0.836 175.365 176.117 0.141 0.000 1.025 304 I CA -1.198 60.163 61.300 0.101 0.000 1.086 304 I CB 1.946 40.016 38.000 0.117 0.000 1.268 304 I HN 0.106 nan 8.210 nan 0.000 0.440 305 V N 3.941 123.901 119.914 0.077 0.000 2.487 305 V HA 0.702 4.822 4.120 0.000 0.000 0.298 305 V C 0.574 176.713 176.094 0.075 0.000 1.028 305 V CA -0.595 61.759 62.300 0.090 0.000 0.860 305 V CB 1.298 33.143 31.823 0.036 0.000 0.991 305 V HN 0.991 nan 8.190 nan 0.000 0.427 306 A N 2.725 125.583 122.820 0.063 0.000 2.371 306 A HA 0.606 4.926 4.320 0.000 0.000 0.257 306 A C 0.323 177.855 177.584 -0.086 0.000 1.089 306 A CA 0.355 52.383 52.037 -0.015 0.000 0.794 306 A CB 0.758 19.679 19.000 -0.133 0.000 1.029 306 A HN 0.962 nan 8.150 nan 0.000 0.488 307 D N -0.113 120.216 120.400 -0.118 0.000 2.714 307 D HA 0.078 4.718 4.640 0.000 0.000 0.136 307 D C -0.305 175.880 176.300 -0.193 0.000 1.483 307 D CA 0.131 54.047 54.000 -0.139 0.000 1.530 307 D CB -0.436 40.318 40.800 -0.077 0.000 1.795 307 D HN 0.486 nan 8.370 nan 0.000 0.226 308 E N 0.159 120.264 120.200 -0.159 0.000 2.529 308 E HA 0.173 4.523 4.350 0.000 0.000 0.259 308 E C -0.357 176.168 176.600 -0.124 0.000 0.966 308 E CA 0.889 57.123 56.400 -0.276 0.000 0.937 308 E CB -0.102 29.471 29.700 -0.211 0.000 0.923 308 E HN 0.426 nan 8.360 nan 0.000 0.468 309 W N -0.392 120.915 121.300 0.011 0.000 2.062 309 W HA -0.318 4.342 4.660 0.000 0.000 0.257 309 W C 0.197 176.749 176.519 0.055 0.000 1.024 309 W CA 0.076 57.473 57.345 0.086 0.000 0.471 309 W CB -1.690 27.885 29.460 0.191 0.000 2.039 309 W HN 0.524 nan 8.180 nan 0.000 1.321 310 C N 2.456 121.672 119.300 -0.141 0.000 2.288 310 C HA 0.382 4.842 4.460 0.000 0.000 0.328 310 C C 1.278 176.139 174.990 -0.215 0.000 1.071 310 C CA -0.264 58.512 59.018 -0.403 0.000 1.594 310 C CB -1.170 25.914 27.740 -1.093 0.000 1.700 310 C HN 0.277 nan 8.230 nan 0.000 0.436 311 N N 1.100 119.748 118.700 -0.086 0.000 2.513 311 N HA 0.069 4.809 4.740 0.000 0.000 0.196 311 N C 0.986 176.458 175.510 -0.064 0.000 1.041 311 N CA 0.961 53.958 53.050 -0.088 0.000 0.916 311 N CB -0.256 38.193 38.487 -0.063 0.000 1.172 311 N HN 0.739 nan 8.380 nan 0.000 0.444 312 T N -1.890 112.653 114.554 -0.019 0.000 2.881 312 T HA 0.147 4.497 4.350 0.000 0.000 0.278 312 T C 1.191 175.900 174.700 0.014 0.000 0.982 312 T CA -0.645 61.461 62.100 0.010 0.000 0.989 312 T CB 1.069 69.960 68.868 0.039 0.000 1.058 312 T HN 0.178 nan 8.240 nan 0.000 0.529 313 Y N 1.036 121.307 120.300 -0.048 0.000 2.069 313 Y HA -0.242 4.308 4.550 0.000 0.000 0.278 313 Y C 2.810 178.674 175.900 -0.060 0.000 1.175 313 Y CA 2.526 60.593 58.100 -0.055 0.000 1.134 313 Y CB -0.560 37.863 38.460 -0.062 0.000 0.965 313 Y HN 0.754 nan 8.280 nan 0.000 0.498 314 Q N 0.592 120.335 119.800 -0.095 0.000 2.124 314 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 314 Q C 1.699 177.612 176.000 -0.145 0.000 0.977 314 Q CA 2.196 57.892 55.803 -0.178 0.000 0.850 314 Q CB -0.456 28.284 28.738 0.003 0.000 0.901 314 Q HN 0.558 nan 8.270 nan 0.000 0.429 315 D N -0.223 120.158 120.400 -0.032 0.000 2.123 315 D HA -0.166 4.474 4.640 0.000 0.000 0.196 315 D C 1.839 178.205 176.300 0.110 0.000 0.992 315 D CA 1.349 55.408 54.000 0.098 0.000 0.833 315 D CB -0.205 40.666 40.800 0.119 0.000 0.954 315 D HN 0.370 nan 8.370 nan 0.000 0.455 316 I N 0.394 120.916 120.570 -0.080 0.000 2.226 316 I HA -0.230 3.940 4.170 0.000 0.000 0.245 316 I C 2.457 178.518 176.117 -0.095 0.000 1.100 316 I CA 0.547 61.794 61.300 -0.089 0.000 1.374 316 I CB -0.136 37.778 38.000 -0.143 0.000 1.057 316 I HN -0.118 nan 8.210 nan 0.000 0.413 317 V N 0.839 120.527 119.914 -0.377 0.000 2.332 317 V HA -0.321 3.799 4.120 0.000 0.000 0.248 317 V C 2.063 178.081 176.094 -0.127 0.000 1.055 317 V CA 2.098 64.116 62.300 -0.469 0.000 1.038 317 V CB -0.676 30.651 31.823 -0.827 0.000 0.651 317 V HN 0.421 nan 8.190 nan 0.000 0.450 318 D N -0.487 119.875 120.400 -0.064 0.000 2.117 318 D HA -0.132 4.508 4.640 0.000 0.000 0.198 318 D C 1.995 178.303 176.300 0.013 0.000 0.982 318 D CA 1.276 55.263 54.000 -0.023 0.000 0.828 318 D CB -0.342 40.441 40.800 -0.029 0.000 0.967 318 D HN 0.434 nan 8.370 nan 0.000 0.464 319 F N 1.178 121.109 119.950 -0.032 0.000 2.171 319 F HA -0.127 4.400 4.527 0.000 0.000 0.300 319 F C 2.623 178.430 175.800 0.012 0.000 1.090 319 F CA 1.014 59.013 58.000 -0.003 0.000 1.293 319 F CB -0.643 38.364 39.000 0.010 0.000 1.013 319 F HN -0.089 nan 8.300 nan 0.000 0.486 320 T N -0.917 113.766 114.554 0.214 0.000 2.770 320 T HA -0.147 4.203 4.350 0.000 0.000 0.263 320 T C 1.438 176.208 174.700 0.117 0.000 1.039 320 T CA 1.533 63.743 62.100 0.184 0.000 1.142 320 T CB -0.305 68.733 68.868 0.284 0.000 0.868 320 T HN 0.103 nan 8.240 nan 0.000 0.435 321 D N 1.504 121.958 120.400 0.090 0.000 2.218 321 D HA 0.023 4.663 4.640 0.000 0.000 0.204 321 D C 2.068 178.365 176.300 -0.005 0.000 0.976 321 D CA 0.850 54.864 54.000 0.024 0.000 0.853 321 D CB -0.291 40.510 40.800 0.002 0.000 0.939 321 D HN 0.411 nan 8.370 nan 0.000 0.481 322 A N 0.027 122.836 122.820 -0.018 0.000 2.167 322 A HA 0.325 4.645 4.320 0.000 0.000 0.214 322 A C 1.733 179.297 177.584 -0.032 0.000 1.151 322 A CA 0.984 52.991 52.037 -0.049 0.000 0.735 322 A CB -0.406 18.529 19.000 -0.109 0.000 0.802 322 A HN 0.224 nan 8.150 nan 0.000 0.467 323 G N 0.279 109.077 108.800 -0.003 0.000 2.323 323 G HA2 -0.286 3.674 3.960 0.000 0.000 0.292 323 G HA3 -0.286 3.674 3.960 0.000 0.000 0.292 323 G C 0.862 175.740 174.900 -0.037 0.000 1.040 323 G CA 1.062 46.155 45.100 -0.012 0.000 0.942 323 G HN 1.341 nan 8.290 nan 0.000 0.506 324 S N -2.145 113.551 115.700 -0.007 0.000 2.496 324 S HA 0.336 4.806 4.470 0.000 0.000 0.224 324 S C 1.306 175.898 174.600 -0.013 0.000 0.996 324 S CA 1.261 59.455 58.200 -0.009 0.000 0.927 324 S CB -0.328 62.880 63.200 0.014 0.000 0.774 324 S HN 2.047 nan 8.310 nan 0.000 0.524 325 C N -1.141 118.133 119.300 -0.045 0.000 3.249 325 C HA 0.693 5.153 4.460 0.000 0.000 0.350 325 C C -0.455 174.429 174.990 -0.176 0.000 1.431 325 C CA -1.523 57.427 59.018 -0.113 0.000 1.209 325 C CB -0.011 27.770 27.740 0.068 0.000 1.546 325 C HN 0.433 nan 8.230 nan 0.000 0.450 329 Q N 3.330 123.148 119.800 0.030 0.000 2.323 329 Q HA 0.545 4.885 4.340 0.000 0.000 0.257 329 Q C -0.550 175.320 176.000 -0.216 0.000 1.022 329 Q CA -0.490 55.225 55.803 -0.145 0.000 0.919 329 Q CB 0.890 29.549 28.738 -0.131 0.000 1.220 329 Q HN 0.806 nan 8.270 nan 0.000 0.427 330 I N 5.118 125.550 120.570 -0.230 0.000 2.293 330 I HA 0.063 4.233 4.170 0.000 0.000 0.299 330 I C 0.347 176.333 176.117 -0.219 0.000 1.153 330 I CA 0.057 61.257 61.300 -0.167 0.000 1.302 330 I CB 0.151 38.098 38.000 -0.088 0.000 1.460 330 I HN 0.400 nan 8.210 nan 0.000 0.552 331 K N 5.479 125.757 120.400 -0.203 0.000 2.183 331 K HA 0.085 4.405 4.320 0.000 0.000 0.272 331 K C 1.520 177.999 176.600 -0.202 0.000 1.113 331 K CA -0.096 56.071 56.287 -0.201 0.000 0.949 331 K CB 0.552 32.953 32.500 -0.165 0.000 1.365 331 K HN 0.723 nan 8.250 nan 0.000 0.420 332 T N 1.324 115.762 114.554 -0.193 0.000 2.649 332 T HA -0.144 4.206 4.350 0.000 0.000 0.268 332 T C -1.107 173.264 174.700 -0.548 0.000 1.036 332 T CA 1.048 63.019 62.100 -0.215 0.000 1.157 332 T CB -1.061 67.793 68.868 -0.023 0.000 0.861 332 T HN 0.446 nan 8.240 nan 0.000 0.445 333 P HA 0.021 nan 4.420 nan 0.000 0.220 333 P C 1.023 178.007 177.300 -0.526 0.000 1.148 333 P CA 1.138 63.542 63.100 -1.160 0.000 0.803 333 P CB -0.217 31.065 31.700 -0.698 0.000 0.782 334 D N -1.294 118.912 120.400 -0.323 0.000 2.347 334 D HA -0.010 4.630 4.640 0.000 0.000 0.215 334 D C 1.437 177.652 176.300 -0.142 0.000 0.976 334 D CA 0.707 54.590 54.000 -0.195 0.000 0.884 334 D CB -0.230 40.477 40.800 -0.155 0.000 0.915 334 D HN 0.173 nan 8.370 nan 0.000 0.526 335 L N -0.397 120.742 121.223 -0.141 0.000 2.558 335 L HA 0.190 4.530 4.340 0.000 0.000 0.225 335 L C 1.739 178.597 176.870 -0.020 0.000 1.128 335 L CA 0.509 55.314 54.840 -0.058 0.000 0.868 335 L CB -0.302 41.737 42.059 -0.032 0.000 1.006 335 L HN 0.085 nan 8.230 nan 0.000 0.454 336 G N -0.509 108.276 108.800 -0.026 0.000 2.536 336 G HA2 -0.284 3.676 3.960 0.000 0.000 0.277 336 G HA3 -0.284 3.676 3.960 0.000 0.000 0.277 336 G C 0.587 175.607 174.900 0.201 0.000 1.155 336 G CA -0.330 44.814 45.100 0.074 0.000 0.960 336 G HN 0.605 nan 8.290 nan 0.000 0.544 337 G N 0.313 109.266 108.800 0.254 0.000 2.432 337 G HA2 0.531 4.491 3.960 0.000 0.000 0.239 337 G HA3 0.531 4.491 3.960 0.000 0.000 0.239 337 G C 1.440 176.562 174.900 0.370 0.000 1.291 337 G CA 0.397 45.750 45.100 0.422 0.000 0.863 337 G HN 1.602 nan 8.290 nan 0.000 0.560 338 I N 0.484 121.335 120.570 0.467 0.000 2.830 338 I HA -0.120 4.050 4.170 0.000 0.000 0.263 338 I C 2.122 178.450 176.117 0.352 0.000 1.230 338 I CA 0.947 62.461 61.300 0.358 0.000 1.480 338 I CB -0.453 37.718 38.000 0.283 0.000 1.095 338 I HN 0.679 nan 8.210 nan 0.000 0.455 339 H N 1.374 120.677 119.070 0.390 0.000 2.456 339 H HA -0.092 4.464 4.556 0.000 0.000 0.296 339 H C 1.247 176.737 175.328 0.271 0.000 1.079 339 H CA 1.467 57.778 56.048 0.438 0.000 1.322 339 H CB -1.093 28.948 29.762 0.465 0.000 1.388 339 H HN 0.423 nan 8.280 nan 0.000 0.538 340 N N 1.129 119.565 118.700 -0.439 0.000 2.244 340 N HA -0.053 4.687 4.740 0.000 0.000 0.183 340 N C 2.217 177.728 175.510 0.002 0.000 1.016 340 N CA 1.094 53.980 53.050 -0.274 0.000 0.866 340 N CB -0.055 38.281 38.487 -0.251 0.000 0.980 340 N HN 0.439 nan 8.380 nan 0.000 0.430 341 I N 0.486 121.070 120.570 0.024 0.000 2.179 341 I HA -0.215 3.955 4.170 0.000 0.000 0.242 341 I C 2.140 178.266 176.117 0.014 0.000 1.088 341 I CA 0.766 62.090 61.300 0.040 0.000 1.357 341 I CB -0.410 37.617 38.000 0.045 0.000 1.051 341 I HN -0.118 nan 8.210 nan 0.000 0.409 342 V N 0.890 120.762 119.914 -0.071 0.000 2.255 342 V HA -0.317 3.803 4.120 0.000 0.000 0.247 342 V C 2.143 178.203 176.094 -0.056 0.000 1.051 342 V CA 2.138 64.291 62.300 -0.245 0.000 1.018 342 V CB -0.729 30.602 31.823 -0.821 0.000 0.641 342 V HN 0.405 nan 8.190 nan 0.000 0.445 343 D N 0.282 120.750 120.400 0.113 0.000 2.123 343 D HA -0.131 4.509 4.640 0.000 0.000 0.196 343 D C 2.214 178.762 176.300 0.413 0.000 0.992 343 D CA 1.704 55.870 54.000 0.276 0.000 0.833 343 D CB -0.311 40.543 40.800 0.091 0.000 0.954 343 D HN 0.459 nan 8.370 nan 0.000 0.455 344 A N 0.575 123.626 122.820 0.384 0.000 1.898 344 A HA -0.117 4.203 4.320 0.000 0.000 0.216 344 A C 2.558 180.286 177.584 0.241 0.000 1.181 344 A CA 1.120 53.361 52.037 0.341 0.000 0.620 344 A CB -0.711 18.420 19.000 0.217 0.000 0.819 344 A HN 0.138 nan 8.150 nan 0.000 0.442 345 V N 0.262 120.269 119.914 0.154 0.000 2.295 345 V HA -0.257 3.863 4.120 0.000 0.000 0.246 345 V C 2.571 178.746 176.094 0.135 0.000 1.049 345 V CA 1.953 64.321 62.300 0.113 0.000 1.024 345 V CB -0.780 31.073 31.823 0.049 0.000 0.648 345 V HN 0.566 nan 8.190 nan 0.000 0.447 346 L N -1.492 119.821 121.223 0.149 0.000 2.083 346 L HA -0.221 4.119 4.340 0.000 0.000 0.209 346 L C 2.469 179.455 176.870 0.195 0.000 1.083 346 L CA 1.980 56.911 54.840 0.152 0.000 0.752 346 L CB -0.675 41.492 42.059 0.179 0.000 0.899 346 L HN 0.375 nan 8.230 nan 0.000 0.433 347 Y N 0.004 120.420 120.300 0.193 0.000 2.145 347 Y HA -0.305 4.245 4.550 0.000 0.000 0.286 347 Y C 2.767 178.799 175.900 0.221 0.000 1.145 347 Y CA 1.672 59.923 58.100 0.251 0.000 1.148 347 Y CB -0.374 38.245 38.460 0.264 0.000 0.981 347 Y HN 0.158 nan 8.280 nan 0.000 0.507 348 C N 0.667 120.142 119.300 0.292 0.000 2.413 348 C HA -0.225 4.235 4.460 0.000 0.000 0.276 348 C C 2.456 177.492 174.990 0.077 0.000 1.236 348 C CA 1.547 60.677 59.018 0.186 0.000 1.735 348 C CB -1.332 26.507 27.740 0.164 0.000 2.031 348 C HN 0.622 nan 8.230 nan 0.000 0.474 349 N N 0.666 119.398 118.700 0.054 0.000 2.223 349 N HA -0.127 4.613 4.740 0.000 0.000 0.185 349 N C 1.685 177.151 175.510 -0.072 0.000 1.016 349 N CA 1.034 54.090 53.050 0.009 0.000 0.863 349 N CB -0.457 38.042 38.487 0.021 0.000 0.983 349 N HN 0.636 nan 8.380 nan 0.000 0.429 350 K N -0.179 120.116 120.400 -0.175 0.000 2.305 350 K HA -0.022 4.298 4.320 0.000 0.000 0.199 350 K C 0.210 176.453 176.600 -0.596 0.000 1.047 350 K CA 0.868 56.915 56.287 -0.400 0.000 0.976 350 K CB 0.200 32.370 32.500 -0.549 0.000 0.765 350 K HN 0.256 nan 8.250 nan 0.000 0.474 351 H N -0.217 118.746 119.070 -0.178 0.000 2.467 351 H HA 0.223 4.779 4.556 0.000 0.000 0.275 351 H C 0.417 175.710 175.328 -0.058 0.000 1.131 351 H CA 0.419 56.370 56.048 -0.162 0.000 0.989 351 H CB 0.495 30.071 29.762 -0.310 0.000 1.696 351 H HN 0.428 nan 8.280 nan 0.000 0.574 355 A N 2.752 125.649 122.820 0.128 0.000 2.276 355 A HA 0.440 4.760 4.320 0.000 0.000 0.300 355 A C -1.278 176.416 177.584 0.183 0.000 1.235 355 A CA -0.291 51.827 52.037 0.134 0.000 0.867 355 A CB 0.166 19.230 19.000 0.106 0.000 1.137 355 A HN 0.517 nan 8.150 nan 0.000 0.527 356 Y N 2.759 123.085 120.300 0.043 0.000 2.417 356 Y HA 0.380 4.930 4.550 0.000 0.000 0.336 356 Y C 0.156 176.087 175.900 0.053 0.000 0.961 356 Y CA -1.065 57.062 58.100 0.044 0.000 1.215 356 Y CB 0.896 39.389 38.460 0.054 0.000 1.120 356 Y HN 0.710 nan 8.280 nan 0.000 0.499 357 Q N 5.445 125.306 119.800 0.102 0.000 2.402 357 Q HA 0.382 4.722 4.340 0.000 0.000 0.238 357 Q C 0.165 176.066 176.000 -0.165 0.000 1.126 357 Q CA 0.058 55.831 55.803 -0.050 0.000 0.904 357 Q CB 0.313 29.076 28.738 0.041 0.000 1.357 357 Q HN 1.071 nan 8.270 nan 0.000 0.491 358 G N 2.010 110.521 108.800 -0.481 0.000 3.137 358 G HA2 0.766 4.726 3.960 0.000 0.000 0.163 358 G HA3 0.766 4.726 3.960 0.000 0.000 0.163 358 G C 0.092 174.897 174.900 -0.158 0.000 1.602 358 G CA 0.146 44.949 45.100 -0.496 0.000 1.067 358 G HN 0.869 nan 8.290 nan 0.000 0.568 359 G N -2.500 106.220 108.800 -0.133 0.000 2.332 359 G HA2 0.470 4.430 3.960 0.000 0.000 0.265 359 G HA3 0.470 4.430 3.960 0.000 0.000 0.265 359 G C -0.855 174.020 174.900 -0.042 0.000 1.329 359 G CA 0.596 45.655 45.100 -0.068 0.000 0.949 359 G HN 1.318 nan 8.290 nan 0.000 0.476 360 T N -1.592 112.948 114.554 -0.024 0.000 2.903 360 T HA 0.462 4.812 4.350 0.000 0.000 0.299 360 T C 1.635 176.312 174.700 -0.037 0.000 1.093 360 T CA 0.704 62.790 62.100 -0.023 0.000 1.002 360 T CB 0.818 69.679 68.868 -0.011 0.000 1.127 360 T HN 1.897 nan 8.240 nan 0.000 0.488 361 C N 2.854 122.105 119.300 -0.083 0.000 2.422 361 C HA 0.149 4.609 4.460 0.000 0.000 0.286 361 C C 1.723 176.699 174.990 -0.022 0.000 1.412 361 C CA 0.688 59.637 59.018 -0.114 0.000 1.786 361 C CB -1.753 25.805 27.740 -0.303 0.000 1.835 361 C HN 0.819 nan 8.230 nan 0.000 0.533 362 N N 1.755 120.455 118.700 0.000 0.000 2.322 362 N HA 0.096 4.836 4.740 0.000 0.000 0.216 362 N C 0.670 176.163 175.510 -0.027 0.000 1.144 362 N CA -0.061 52.984 53.050 -0.008 0.000 0.830 362 N CB -0.100 38.348 38.487 -0.064 0.000 1.034 362 N HN 0.888 nan 8.380 nan 0.000 0.484 363 E N -1.789 118.418 120.200 0.011 0.000 3.362 363 E HA 0.394 4.744 4.350 0.000 0.000 0.253 363 E C -0.151 176.464 176.600 0.026 0.000 0.962 363 E CA -0.729 55.698 56.400 0.045 0.000 1.399 363 E CB 0.150 29.921 29.700 0.118 0.000 1.668 363 E HN 0.080 nan 8.360 nan 0.000 0.563 364 T N -2.949 111.623 114.554 0.031 0.000 2.864 364 T HA 0.151 4.501 4.350 0.000 0.000 0.289 364 T C 0.920 175.622 174.700 0.003 0.000 1.082 364 T CA -0.369 61.737 62.100 0.011 0.000 1.009 364 T CB 1.551 70.422 68.868 0.006 0.000 1.234 364 T HN 0.640 nan 8.240 nan 0.000 0.526 365 E N 0.869 121.067 120.200 -0.003 0.000 2.110 365 E HA -0.117 4.233 4.350 0.000 0.000 0.193 365 E C 1.755 178.346 176.600 -0.014 0.000 0.988 365 E CA 1.343 57.739 56.400 -0.007 0.000 0.804 365 E CB -0.545 29.150 29.700 -0.008 0.000 0.745 365 E HN 0.798 nan 8.360 nan 0.000 0.458 366 I N 2.189 122.744 120.570 -0.026 0.000 2.286 366 I HA -0.231 3.939 4.170 0.000 0.000 0.245 366 I C 2.869 178.943 176.117 -0.071 0.000 1.104 366 I CA 1.404 62.676 61.300 -0.047 0.000 1.397 366 I CB -0.388 37.578 38.000 -0.056 0.000 1.072 366 I HN 0.190 nan 8.210 nan 0.000 0.417 367 S N 1.473 117.124 115.700 -0.081 0.000 2.368 367 S HA -0.140 4.330 4.470 0.000 0.000 0.225 367 S C 2.255 176.833 174.600 -0.036 0.000 1.030 367 S CA 0.894 59.015 58.200 -0.131 0.000 0.999 367 S CB -0.593 62.531 63.200 -0.127 0.000 0.844 367 S HN 0.385 nan 8.310 nan 0.000 0.459 368 A N 2.390 125.215 122.820 0.009 0.000 1.877 368 A HA -0.032 4.288 4.320 0.000 0.000 0.216 368 A C 2.357 179.960 177.584 0.031 0.000 1.186 368 A CA 1.544 53.600 52.037 0.032 0.000 0.620 368 A CB -0.821 18.193 19.000 0.025 0.000 0.822 368 A HN 0.583 nan 8.150 nan 0.000 0.443 369 R N -0.834 119.678 120.500 0.021 0.000 2.081 369 R HA -0.126 4.214 4.340 0.000 0.000 0.235 369 R C 2.131 178.490 176.300 0.099 0.000 1.131 369 R CA 2.059 58.189 56.100 0.051 0.000 0.960 369 R CB -0.558 29.759 30.300 0.028 0.000 0.856 369 R HN 0.508 nan 8.270 nan 0.000 0.436 370 T N -0.159 114.405 114.554 0.017 0.000 2.788 370 T HA -0.161 4.189 4.350 0.000 0.000 0.268 370 T C 1.957 176.686 174.700 0.048 0.000 1.044 370 T CA 1.345 63.438 62.100 -0.011 0.000 1.139 370 T CB -0.367 68.432 68.868 -0.115 0.000 0.867 370 T HN 0.388 nan 8.240 nan 0.000 0.454 371 C N 1.121 120.446 119.300 0.041 0.000 2.411 371 C HA -0.024 4.436 4.460 0.000 0.000 0.279 371 C C 2.833 177.855 174.990 0.054 0.000 1.288 371 C CA 0.123 59.178 59.018 0.060 0.000 1.764 371 C CB -1.243 26.546 27.740 0.082 0.000 1.974 371 C HN 0.371 nan 8.230 nan 0.000 0.498 372 V N 0.042 119.990 119.914 0.055 0.000 2.332 372 V HA -0.262 3.858 4.120 0.000 0.000 0.248 372 V C 2.398 178.447 176.094 -0.075 0.000 1.055 372 V CA 2.000 64.295 62.300 -0.010 0.000 1.038 372 V CB -0.843 30.956 31.823 -0.040 0.000 0.651 372 V HN 0.645 nan 8.190 nan 0.000 0.450 373 H N -0.834 118.209 119.070 -0.045 0.000 2.389 373 H HA -0.084 4.472 4.556 0.000 0.000 0.299 373 H C 2.415 177.700 175.328 -0.071 0.000 1.081 373 H CA 1.800 57.812 56.048 -0.060 0.000 1.345 373 H CB -0.065 29.650 29.762 -0.078 0.000 1.393 373 H HN 0.321 nan 8.280 nan 0.000 0.520 374 V N 1.165 121.103 119.914 0.040 0.000 2.343 374 V HA -0.254 3.866 4.120 0.000 0.000 0.247 374 V C 2.801 178.867 176.094 -0.047 0.000 1.051 374 V CA 1.619 63.900 62.300 -0.033 0.000 1.036 374 V CB -0.863 30.950 31.823 -0.017 0.000 0.654 374 V HN 0.462 nan 8.190 nan 0.000 0.451 375 A N -0.518 122.289 122.820 -0.021 0.000 1.898 375 A HA -0.091 4.229 4.320 0.000 0.000 0.216 375 A C 2.182 179.747 177.584 -0.032 0.000 1.181 375 A CA 1.433 53.460 52.037 -0.016 0.000 0.620 375 A CB -0.494 18.512 19.000 0.010 0.000 0.819 375 A HN 0.492 nan 8.150 nan 0.000 0.442 376 L N -0.866 120.323 121.223 -0.057 0.000 2.131 376 L HA -0.204 4.136 4.340 0.000 0.000 0.210 376 L C 2.970 179.813 176.870 -0.046 0.000 1.092 376 L CA 0.988 55.789 54.840 -0.065 0.000 0.759 376 L CB -0.403 41.584 42.059 -0.119 0.000 0.903 376 L HN 0.478 nan 8.230 nan 0.000 0.435 377 A N -0.433 122.358 122.820 -0.048 0.000 1.861 377 A HA 0.064 4.384 4.320 0.000 0.000 0.212 377 A C 2.419 179.969 177.584 -0.056 0.000 1.199 377 A CA 1.177 53.187 52.037 -0.044 0.000 0.613 377 A CB -0.531 18.433 19.000 -0.060 0.000 0.846 377 A HN 0.326 nan 8.150 nan 0.000 0.446 378 A N -1.796 120.974 122.820 -0.084 0.000 2.021 378 A HA 0.221 4.541 4.320 0.000 0.000 0.216 378 A C 0.876 178.445 177.584 -0.024 0.000 1.163 378 A CA 0.707 52.695 52.037 -0.082 0.000 0.676 378 A CB -0.041 18.887 19.000 -0.120 0.000 0.818 378 A HN 0.399 nan 8.150 nan 0.000 0.453 379 R N -1.843 118.651 120.500 -0.011 0.000 3.157 379 R HA -0.089 4.251 4.340 0.000 0.000 0.259 379 R C -2.719 173.598 176.300 0.028 0.000 1.018 379 R CA 0.695 56.800 56.100 0.010 0.000 0.678 379 R CB -3.250 27.057 30.300 0.012 0.000 1.225 379 R HN 0.535 nan 8.270 nan 0.000 0.408 385 I N 5.415 126.025 120.570 0.067 0.000 2.452 385 I HA 0.396 4.566 4.170 0.000 0.000 0.287 385 I C 0.020 176.130 176.117 -0.013 0.000 1.079 385 I CA 0.198 61.518 61.300 0.034 0.000 1.387 385 I CB 0.225 38.259 38.000 0.057 0.000 1.404 385 I HN 0.656 nan 8.210 nan 0.000 0.522 386 K N 7.481 127.874 120.400 -0.011 0.000 2.578 386 K HA 0.632 4.952 4.320 0.000 0.000 0.287 386 K C -3.232 173.358 176.600 -0.017 0.000 1.010 386 K CA -1.511 54.763 56.287 -0.022 0.000 0.889 386 K CB 2.139 34.637 32.500 -0.003 0.000 1.514 386 K HN 0.069 nan 8.250 nan 0.000 0.424 387 P HA 0.386 nan 4.420 nan 0.000 0.317 387 P C 0.047 177.323 177.300 -0.039 0.000 1.307 387 P CA 0.404 63.491 63.100 -0.022 0.000 0.749 387 P CB 0.461 32.160 31.700 -0.002 0.000 1.377 391 F N 1.182 121.096 119.950 -0.061 0.000 2.571 391 F HA -0.395 4.132 4.527 0.000 0.000 0.671 391 F C 1.311 177.081 175.800 -0.050 0.000 0.488 391 F CA 2.833 60.791 58.000 -0.069 0.000 0.731 391 F CB -1.048 37.911 39.000 -0.068 0.000 1.619 391 F HN 0.176 nan 8.300 nan 0.000 0.262 392 D N 0.887 121.029 120.400 -0.429 0.000 2.104 392 D HA -0.179 4.461 4.640 0.000 0.000 0.194 392 D C 1.731 177.804 176.300 -0.379 0.000 0.994 392 D CA 2.113 55.817 54.000 -0.493 0.000 0.830 392 D CB -0.361 40.349 40.800 -0.150 0.000 0.959 392 D HN 0.662 nan 8.370 nan 0.000 0.452 393 E N 0.561 120.629 120.200 -0.220 0.000 2.051 393 E HA -0.079 4.271 4.350 0.000 0.000 0.192 393 E C 2.248 178.756 176.600 -0.154 0.000 0.991 393 E CA 1.140 57.455 56.400 -0.142 0.000 0.799 393 E CB -0.597 29.056 29.700 -0.078 0.000 0.748 393 E HN 0.304 nan 8.360 nan 0.000 0.449 394 G N 0.861 109.552 108.800 -0.182 0.000 2.422 394 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 394 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 394 G C 1.542 176.342 174.900 -0.167 0.000 1.146 394 G CA 0.777 45.792 45.100 -0.143 0.000 0.769 394 G HN 0.185 nan 8.290 nan 0.000 0.547 395 L N 1.220 122.236 121.223 -0.345 0.000 2.027 395 L HA -0.015 4.325 4.340 0.000 0.000 0.206 395 L C 2.384 179.192 176.870 -0.104 0.000 1.074 395 L CA 2.149 56.819 54.840 -0.284 0.000 0.745 395 L CB -0.656 41.056 42.059 -0.579 0.000 0.898 395 L HN 0.235 nan 8.230 nan 0.000 0.433 396 N N 0.363 118.983 118.700 -0.133 0.000 2.061 396 N HA -0.254 4.486 4.740 0.000 0.000 0.193 396 N C 1.846 177.360 175.510 0.005 0.000 1.030 396 N CA 2.417 55.446 53.050 -0.036 0.000 0.856 396 N CB -0.329 38.120 38.487 -0.064 0.000 1.023 396 N HN 0.537 nan 8.380 nan 0.000 0.424 397 I N -0.283 120.275 120.570 -0.020 0.000 2.142 397 I HA -0.227 3.943 4.170 0.000 0.000 0.240 397 I C 2.207 178.337 176.117 0.022 0.000 1.078 397 I CA 0.818 62.116 61.300 -0.002 0.000 1.343 397 I CB -0.151 37.840 38.000 -0.014 0.000 1.046 397 I HN -0.024 nan 8.210 nan 0.000 0.405 398 V N -0.006 119.930 119.914 0.036 0.000 2.302 398 V HA -0.234 3.886 4.120 0.000 0.000 0.243 398 V C 2.179 178.335 176.094 0.102 0.000 1.036 398 V CA 1.545 63.882 62.300 0.060 0.000 1.020 398 V CB -0.606 31.257 31.823 0.068 0.000 0.657 398 V HN 0.313 nan 8.190 nan 0.000 0.453 399 F N 2.034 121.966 119.950 -0.031 0.000 2.102 399 F HA -0.169 4.358 4.527 0.000 0.000 0.298 399 F C 2.253 178.038 175.800 -0.026 0.000 1.105 399 F CA 1.922 59.909 58.000 -0.021 0.000 1.239 399 F CB -0.323 38.665 39.000 -0.020 0.000 0.991 399 F HN 0.201 nan 8.300 nan 0.000 0.474 400 N N 0.339 119.079 118.700 0.066 0.000 2.216 400 N HA -0.098 4.642 4.740 0.000 0.000 0.183 400 N C 0.903 176.363 175.510 -0.084 0.000 1.017 400 N CA 0.772 53.795 53.050 -0.046 0.000 0.861 400 N CB -0.581 37.920 38.487 0.023 0.000 0.986 400 N HN 0.360 nan 8.380 nan 0.000 0.428 404 R N 0.959 121.377 120.500 -0.138 0.000 2.091 404 R HA 0.025 4.365 4.340 0.000 0.000 0.238 404 R C 1.436 177.690 176.300 -0.076 0.000 1.136 404 R CA 2.102 58.152 56.100 -0.083 0.000 0.959 404 R CB -0.285 29.984 30.300 -0.052 0.000 0.856 404 R HN 0.148 nan 8.270 nan 0.000 0.437 405 T N 1.208 115.699 114.554 -0.107 0.000 2.777 405 T HA -0.044 4.306 4.350 0.000 0.000 0.266 405 T C 1.903 176.545 174.700 -0.098 0.000 1.040 405 T CA 0.965 62.998 62.100 -0.112 0.000 1.141 405 T CB -0.103 68.607 68.868 -0.262 0.000 0.868 405 T HN 0.141 nan 8.240 nan 0.000 0.444 406 I N 1.462 121.964 120.570 -0.113 0.000 2.208 406 I HA -0.228 3.942 4.170 0.000 0.000 0.245 406 I C 2.905 178.986 176.117 -0.061 0.000 1.097 406 I CA 1.196 62.444 61.300 -0.086 0.000 1.363 406 I CB -0.459 37.483 38.000 -0.098 0.000 1.051 406 I HN 0.202 nan 8.210 nan 0.000 0.413 407 A N 0.801 123.583 122.820 -0.063 0.000 1.902 407 A HA -0.167 4.153 4.320 0.000 0.000 0.217 407 A C 2.296 179.862 177.584 -0.030 0.000 1.181 407 A CA 1.422 53.433 52.037 -0.044 0.000 0.623 407 A CB -0.812 18.161 19.000 -0.045 0.000 0.818 407 A HN 0.387 nan 8.150 nan 0.000 0.443 408 L N -0.780 120.427 121.223 -0.027 0.000 2.046 408 L HA -0.161 4.179 4.340 0.000 0.000 0.208 408 L C 2.522 179.386 176.870 -0.009 0.000 1.077 408 L CA 1.016 55.849 54.840 -0.012 0.000 0.747 408 L CB -0.514 41.544 42.059 -0.001 0.000 0.896 408 L HN 0.368 nan 8.230 nan 0.000 0.432 409 L N -0.736 120.478 121.223 -0.015 0.000 2.131 409 L HA -0.225 4.115 4.340 0.000 0.000 0.210 409 L C 2.428 179.293 176.870 -0.008 0.000 1.092 409 L CA 1.138 55.973 54.840 -0.009 0.000 0.759 409 L CB -0.393 41.656 42.059 -0.017 0.000 0.903 409 L HN 0.348 nan 8.230 nan 0.000 0.435 410 Q N -1.158 118.634 119.800 -0.014 0.000 2.488 410 Q HA -0.053 4.287 4.340 0.000 0.000 0.211 410 Q C 1.142 177.138 176.000 -0.007 0.000 0.967 410 Q CA 0.336 56.133 55.803 -0.011 0.000 0.926 410 Q CB 0.018 28.746 28.738 -0.016 0.000 0.992 410 Q HN 0.359 nan 8.270 nan 0.000 0.506 411 T N 0.000 114.551 114.554 -0.006 0.000 3.816 411 T HA 0.000 4.350 4.350 0.000 0.000 0.228 411 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 411 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 411 T HN 0.000 nan 8.240 nan 0.000 0.658