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 2z2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIPEEIYKIL RKQRYQIDGH TAVKLCGWVR KKMLEDKNCY KSKFYGIETH DATA SEQUENCE RCIQCTPSVI WCQQNXXXXX XXXXXXXXXX XSQIKEPKWE EPEVVYEKIL DATA SEQUENCE AMHKRIIMGY AGVLDRVGEK KFKEALEPKH VAISLSGEPT LYPYLDELIK DATA SEQUENCE IFHKNGFTTF VVSNGILTDV IEKIEPTQLY ISLDAYDLDS YXXXXGGKKE DATA SEQUENCE YWESILNTLD ILKEKKRTCI RTTLIRGYND DILKFVELYE RADVHFIELK DATA SEQUENCE SYMXXXXXXX XXXXXDMLQH DEILKLAKML DENSSYKLID DSEDSRVALL DATA SEQUENCE QNENRKINPK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.357 55.300 0.094 0.000 0.988 1 M CB 0.000 32.689 32.600 0.148 0.000 1.302 2 I N 1.888 122.488 120.570 0.050 0.000 2.569 2 I HA 0.457 4.628 4.170 0.002 0.000 0.290 2 I C -2.329 173.791 176.117 0.006 0.000 1.088 2 I CA -1.833 59.488 61.300 0.034 0.000 1.047 2 I CB 2.184 40.237 38.000 0.089 0.000 1.237 2 I HN -0.044 nan 8.210 nan 0.000 0.421 3 P HA -0.045 nan 4.420 nan 0.000 0.258 3 P C 0.497 177.809 177.300 0.020 0.000 1.172 3 P CA 0.154 63.252 63.100 -0.003 0.000 0.762 3 P CB 0.407 32.099 31.700 -0.014 0.000 0.764 4 E N 2.589 122.789 120.200 0.001 0.000 2.339 4 E HA -0.221 4.130 4.350 0.002 0.000 0.201 4 E C 1.248 177.886 176.600 0.063 0.000 1.015 4 E CA 1.231 57.646 56.400 0.025 0.000 0.841 4 E CB 0.048 29.742 29.700 -0.010 0.000 0.754 4 E HN 0.532 nan 8.360 nan 0.000 0.508 5 E N -0.049 120.169 120.200 0.031 0.000 2.122 5 E HA -0.036 4.315 4.350 0.002 0.000 0.190 5 E C 2.158 178.763 176.600 0.009 0.000 0.977 5 E CA 0.230 56.640 56.400 0.017 0.000 0.820 5 E CB -0.019 29.680 29.700 -0.001 0.000 0.770 5 E HN 0.248 nan 8.360 nan 0.000 0.462 6 I N 0.403 120.977 120.570 0.007 0.000 2.233 6 I HA -0.227 3.944 4.170 0.002 0.000 0.243 6 I C 2.354 178.462 176.117 -0.015 0.000 1.093 6 I CA 0.878 62.159 61.300 -0.030 0.000 1.380 6 I CB -1.293 36.673 38.000 -0.056 0.000 1.067 6 I HN 0.068 nan 8.210 nan 0.000 0.413 7 Y N 2.596 122.849 120.300 -0.079 0.000 2.069 7 Y HA -0.305 4.247 4.550 0.002 0.000 0.278 7 Y C 2.538 178.399 175.900 -0.065 0.000 1.175 7 Y CA 2.066 60.128 58.100 -0.063 0.000 1.134 7 Y CB -0.290 38.149 38.460 -0.035 0.000 0.965 7 Y HN 0.110 nan 8.280 nan 0.000 0.498 8 K N -0.298 120.144 120.400 0.069 0.000 2.360 8 K HA -0.122 4.199 4.320 0.002 0.000 0.201 8 K C 1.812 178.357 176.600 -0.091 0.000 1.046 8 K CA 1.460 57.742 56.287 -0.009 0.000 0.945 8 K CB -0.187 32.337 32.500 0.040 0.000 0.750 8 K HN 0.444 nan 8.250 nan 0.000 0.464 9 I N 0.298 120.797 120.570 -0.118 0.000 2.703 9 I HA -0.155 4.016 4.170 0.002 0.000 0.259 9 I C 1.919 177.887 176.117 -0.248 0.000 1.151 9 I CA 0.619 61.830 61.300 -0.148 0.000 1.470 9 I CB -0.021 37.901 38.000 -0.130 0.000 1.112 9 I HN 0.067 nan 8.210 nan 0.000 0.437 10 L N 0.169 121.189 121.223 -0.338 0.000 2.068 10 L HA -0.068 4.273 4.340 0.002 0.000 0.204 10 L C 2.755 179.414 176.870 -0.353 0.000 1.076 10 L CA 0.860 55.386 54.840 -0.523 0.000 0.753 10 L CB -0.596 41.156 42.059 -0.512 0.000 0.910 10 L HN 0.159 nan 8.230 nan 0.000 0.439 11 R N 0.753 121.039 120.500 -0.357 0.000 2.091 11 R HA -0.189 4.152 4.340 0.002 0.000 0.238 11 R C 2.115 178.337 176.300 -0.131 0.000 1.136 11 R CA 1.181 57.131 56.100 -0.250 0.000 0.959 11 R CB -0.559 29.569 30.300 -0.287 0.000 0.856 11 R HN 0.337 nan 8.270 nan 0.000 0.437 12 K N 1.080 121.400 120.400 -0.132 0.000 2.360 12 K HA -0.141 4.180 4.320 0.002 0.000 0.201 12 K C 1.338 177.896 176.600 -0.069 0.000 1.046 12 K CA 1.204 57.439 56.287 -0.086 0.000 0.945 12 K CB 0.151 32.601 32.500 -0.083 0.000 0.750 12 K HN 0.241 nan 8.250 nan 0.000 0.464 13 Q N -0.171 119.576 119.800 -0.087 0.000 2.319 13 Q HA 0.143 4.484 4.340 0.002 0.000 0.202 13 Q C -0.500 175.584 176.000 0.140 0.000 0.896 13 Q CA -0.086 55.713 55.803 -0.006 0.000 0.942 13 Q CB 0.574 29.233 28.738 -0.131 0.000 1.083 13 Q HN 0.212 nan 8.270 nan 0.000 0.510 14 R N -1.110 119.435 120.500 0.074 0.000 3.774 14 R HA -0.179 4.162 4.340 0.002 0.000 0.320 14 R C -1.113 175.273 176.300 0.144 0.000 1.175 14 R CA 0.315 56.459 56.100 0.073 0.000 0.849 14 R CB -2.230 28.095 30.300 0.041 0.000 1.365 14 R HN 0.179 nan 8.270 nan 0.000 0.502 15 Y N 1.485 121.730 120.300 -0.091 0.000 2.359 15 Y HA 0.155 4.705 4.550 0.001 0.000 0.330 15 Y C 1.231 177.078 175.900 -0.089 0.000 1.143 15 Y CA -0.120 57.932 58.100 -0.080 0.000 1.318 15 Y CB 0.716 39.115 38.460 -0.100 0.000 1.234 15 Y HN -0.060 nan 8.280 nan 0.000 0.522 16 Q N 4.094 123.928 119.800 0.056 0.000 2.256 16 Q HA 0.541 4.882 4.340 0.002 0.000 0.257 16 Q C -0.810 175.233 176.000 0.073 0.000 0.936 16 Q CA -0.383 55.444 55.803 0.041 0.000 0.903 16 Q CB 2.379 31.127 28.738 0.016 0.000 1.263 16 Q HN 0.662 nan 8.270 nan 0.000 0.440 17 I N 0.974 121.608 120.570 0.107 0.000 2.689 17 I HA 0.394 4.565 4.170 0.002 0.000 0.299 17 I C -0.563 175.634 176.117 0.133 0.000 1.059 17 I CA -0.692 60.698 61.300 0.149 0.000 1.055 17 I CB 2.460 40.605 38.000 0.242 0.000 1.243 17 I HN 0.390 nan 8.210 nan 0.000 0.425 18 D N 3.842 124.301 120.400 0.099 0.000 2.354 18 D HA 0.406 5.047 4.640 0.002 0.000 0.230 18 D C 0.194 176.508 176.300 0.024 0.000 1.361 18 D CA 0.770 54.803 54.000 0.055 0.000 0.992 18 D CB 1.321 42.130 40.800 0.017 0.000 1.409 18 D HN 0.853 nan 8.370 nan 0.000 0.573 19 G N 4.169 113.005 108.800 0.060 0.000 2.536 19 G HA2 -0.352 3.609 3.960 0.002 0.000 0.280 19 G HA3 -0.352 3.609 3.960 0.002 0.000 0.280 19 G C 0.640 175.651 174.900 0.185 0.000 1.152 19 G CA 0.747 45.885 45.100 0.064 0.000 0.970 19 G HN 0.827 nan 8.290 nan 0.000 0.549 20 H N -0.202 118.998 119.070 0.217 0.000 2.517 20 H HA 0.618 5.175 4.556 0.002 0.000 0.282 20 H C 0.754 176.292 175.328 0.350 0.000 1.023 20 H CA 0.756 57.038 56.048 0.390 0.000 1.169 20 H CB -0.070 29.785 29.762 0.155 0.000 1.454 20 H HN 0.508 nan 8.280 nan 0.000 0.556 21 T N 0.584 115.173 114.554 0.058 0.000 2.888 21 T HA 0.812 5.163 4.350 0.002 0.000 0.284 21 T C -0.326 174.424 174.700 0.083 0.000 1.017 21 T CA -0.191 61.937 62.100 0.046 0.000 1.022 21 T CB 1.757 70.562 68.868 -0.105 0.000 1.013 21 T HN 0.571 nan 8.240 nan 0.000 0.465 22 A N 1.417 124.280 122.820 0.072 0.000 2.587 22 A HA 0.914 5.235 4.320 0.002 0.000 0.293 22 A C -1.013 176.549 177.584 -0.037 0.000 1.087 22 A CA -0.831 51.234 52.037 0.046 0.000 0.692 22 A CB 1.506 20.576 19.000 0.115 0.000 1.291 22 A HN 1.264 nan 8.150 nan 0.000 0.407 23 V N -1.408 118.458 119.914 -0.080 0.000 3.012 23 V HA 0.917 5.038 4.120 0.002 0.000 0.307 23 V C -0.969 175.026 176.094 -0.165 0.000 1.166 23 V CA -0.726 61.514 62.300 -0.099 0.000 0.974 23 V CB 1.769 33.591 31.823 -0.002 0.000 1.040 23 V HN 1.236 nan 8.190 nan 0.000 0.428 24 K N 2.850 123.149 120.400 -0.169 0.000 2.525 24 K HA 0.647 4.968 4.320 0.002 0.000 0.254 24 K C -2.051 174.532 176.600 -0.028 0.000 0.934 24 K CA -0.891 55.297 56.287 -0.164 0.000 0.802 24 K CB 2.594 34.867 32.500 -0.377 0.000 1.295 24 K HN 0.868 nan 8.250 nan 0.000 0.433 25 L N 4.945 126.175 121.223 0.011 0.000 2.313 25 L HA 0.257 4.598 4.340 0.002 0.000 0.282 25 L C -0.236 176.680 176.870 0.076 0.000 1.092 25 L CA -0.077 54.807 54.840 0.072 0.000 0.831 25 L CB 0.457 42.550 42.059 0.056 0.000 1.159 25 L HN 0.798 nan 8.230 nan 0.000 0.442 26 C N 5.248 124.617 119.300 0.114 0.000 2.517 26 C HA 0.140 4.601 4.460 0.002 0.000 0.403 26 C C 2.069 177.144 174.990 0.140 0.000 1.467 26 C CA 0.212 59.322 59.018 0.154 0.000 1.542 26 C CB -0.872 26.981 27.740 0.188 0.000 2.482 26 C HN 1.080 nan 8.230 nan 0.000 0.610 27 G N 5.423 114.256 108.800 0.056 0.000 2.549 27 G HA2 -0.231 3.730 3.960 0.002 0.000 0.222 27 G HA3 -0.231 3.730 3.960 0.002 0.000 0.222 27 G C 1.248 176.031 174.900 -0.195 0.000 1.100 27 G CA 0.573 45.592 45.100 -0.135 0.000 0.739 27 G HN 0.965 nan 8.290 nan 0.000 0.577 28 W N 0.112 121.413 121.300 0.003 0.000 2.905 28 W HA 0.129 4.788 4.660 -0.002 0.000 0.251 28 W C 1.949 178.469 176.519 0.001 0.000 1.305 28 W CA -0.031 57.307 57.345 -0.011 0.000 1.465 28 W CB -0.077 29.354 29.460 -0.048 0.000 1.122 28 W HN 0.036 nan 8.180 nan 0.000 0.659 29 V N 0.653 120.685 119.914 0.196 0.000 2.343 29 V HA -0.301 3.821 4.120 0.002 0.000 0.247 29 V C 2.533 178.681 176.094 0.089 0.000 1.051 29 V CA 2.019 64.407 62.300 0.146 0.000 1.036 29 V CB -0.798 31.124 31.823 0.165 0.000 0.654 29 V HN 0.117 nan 8.190 nan 0.000 0.451 30 R N 0.551 121.133 120.500 0.137 0.000 2.096 30 R HA -0.172 4.169 4.340 0.002 0.000 0.235 30 R C 2.323 178.655 176.300 0.054 0.000 1.127 30 R CA 1.594 57.791 56.100 0.162 0.000 0.968 30 R CB -0.172 30.231 30.300 0.172 0.000 0.861 30 R HN 0.486 nan 8.270 nan 0.000 0.440 31 K N 0.218 120.642 120.400 0.041 0.000 2.209 31 K HA -0.178 4.143 4.320 0.002 0.000 0.204 31 K C 2.047 178.661 176.600 0.022 0.000 1.048 31 K CA 1.367 57.675 56.287 0.034 0.000 0.940 31 K CB -0.042 32.496 32.500 0.064 0.000 0.729 31 K HN 0.000 nan 8.250 nan 0.000 0.451 32 K N 0.964 121.373 120.400 0.015 0.000 2.067 32 K HA 0.016 4.337 4.320 0.002 0.000 0.203 32 K C 2.032 178.541 176.600 -0.151 0.000 1.048 32 K CA 1.075 57.334 56.287 -0.047 0.000 0.954 32 K CB 0.005 32.502 32.500 -0.006 0.000 0.737 32 K HN -0.105 nan 8.250 nan 0.000 0.444 33 M N 0.562 120.051 119.600 -0.185 0.000 2.065 33 M HA -0.120 4.361 4.480 0.002 0.000 0.259 33 M C 2.210 178.419 176.300 -0.151 0.000 1.069 33 M CA 1.697 56.838 55.300 -0.265 0.000 1.110 33 M CB -1.040 31.260 32.600 -0.499 0.000 1.328 33 M HN 0.139 nan 8.290 nan 0.000 0.405 34 L N -0.646 120.531 121.223 -0.076 0.000 2.056 34 L HA -0.111 4.230 4.340 0.002 0.000 0.202 34 L C 2.098 178.947 176.870 -0.035 0.000 1.086 34 L CA 0.978 55.800 54.840 -0.031 0.000 0.758 34 L CB -0.713 41.354 42.059 0.013 0.000 0.912 34 L HN 0.286 nan 8.230 nan 0.000 0.446 35 E N -0.265 119.921 120.200 -0.023 0.000 2.511 35 E HA -0.110 4.241 4.350 0.002 0.000 0.196 35 E C -0.408 176.176 176.600 -0.026 0.000 1.066 35 E CA 0.269 56.659 56.400 -0.018 0.000 0.871 35 E CB 0.039 29.738 29.700 -0.002 0.000 0.863 35 E HN 0.335 nan 8.360 nan 0.000 0.520 36 D N 0.889 121.258 120.400 -0.050 0.000 3.012 36 D HA -0.199 4.442 4.640 0.002 0.000 0.222 36 D C 0.106 176.386 176.300 -0.033 0.000 1.167 36 D CA 1.052 55.013 54.000 -0.064 0.000 0.854 36 D CB -1.057 39.709 40.800 -0.056 0.000 1.107 36 D HN 0.306 nan 8.370 nan 0.000 0.421 37 K N 0.816 121.213 120.400 -0.006 0.000 2.144 37 K HA 0.259 4.580 4.320 0.002 0.000 0.270 37 K C 0.051 176.671 176.600 0.034 0.000 1.005 37 K CA -0.366 55.937 56.287 0.026 0.000 0.932 37 K CB 0.902 33.440 32.500 0.064 0.000 1.021 37 K HN -0.138 nan 8.250 nan 0.000 0.462 38 N N 1.476 120.184 118.700 0.014 0.000 2.404 38 N HA 0.296 5.037 4.740 0.002 0.000 0.297 38 N C -0.196 175.252 175.510 -0.103 0.000 1.163 38 N CA -0.577 52.454 53.050 -0.030 0.000 0.864 38 N CB 1.385 39.840 38.487 -0.054 0.000 1.247 38 N HN 0.759 nan 8.380 nan 0.000 0.510 39 C N -0.364 118.784 119.300 -0.254 0.000 2.464 39 C HA 0.441 4.902 4.460 0.002 0.000 0.398 39 C C 2.014 176.647 174.990 -0.594 0.000 1.451 39 C CA -0.737 57.900 59.018 -0.635 0.000 1.986 39 C CB -0.841 26.377 27.740 -0.871 0.000 2.004 39 C HN 0.876 nan 8.230 nan 0.000 0.530 40 Y N 0.380 120.213 120.300 -0.779 0.000 2.421 40 Y HA 0.102 4.652 4.550 0.000 0.000 0.292 40 Y C 2.138 177.616 175.900 -0.704 0.000 1.136 40 Y CA 1.512 59.106 58.100 -0.843 0.000 1.255 40 Y CB -0.884 36.922 38.460 -1.090 0.000 0.991 40 Y HN 0.657 nan 8.280 nan 0.000 0.552 41 K N 0.239 120.012 120.400 -1.045 0.000 2.057 41 K HA -0.161 4.160 4.320 0.002 0.000 0.207 41 K C 2.531 178.969 176.600 -0.269 0.000 1.049 41 K CA 1.415 57.359 56.287 -0.572 0.000 0.931 41 K CB -0.290 31.861 32.500 -0.582 0.000 0.714 41 K HN 0.411 nan 8.250 nan 0.000 0.440 42 S N 0.942 116.469 115.700 -0.288 0.000 2.387 42 S HA -0.133 4.338 4.470 0.002 0.000 0.226 42 S C 1.928 176.463 174.600 -0.108 0.000 1.026 42 S CA 1.285 59.388 58.200 -0.160 0.000 0.972 42 S CB 0.032 63.150 63.200 -0.137 0.000 0.814 42 S HN 0.211 nan 8.310 nan 0.000 0.477 43 K N -0.687 119.629 120.400 -0.140 0.000 2.007 43 K HA -0.035 4.286 4.320 0.002 0.000 0.206 43 K C 1.746 178.398 176.600 0.086 0.000 1.047 43 K CA 1.484 57.751 56.287 -0.033 0.000 0.937 43 K CB -0.290 32.183 32.500 -0.045 0.000 0.718 43 K HN 0.356 nan 8.250 nan 0.000 0.438 44 F N -0.220 119.548 119.950 -0.304 0.000 2.128 44 F HA -0.073 4.455 4.527 0.002 0.000 0.295 44 F C 1.549 176.936 175.800 -0.688 0.000 1.100 44 F CA 0.989 58.611 58.000 -0.631 0.000 1.260 44 F CB -0.676 37.665 39.000 -1.098 0.000 1.009 44 F HN 0.089 nan 8.300 nan 0.000 0.476 45 Y N -1.508 118.880 120.300 0.146 0.000 2.500 45 Y HA 0.427 4.978 4.550 0.003 0.000 0.246 45 Y C 1.770 177.653 175.900 -0.028 0.000 1.146 45 Y CA 0.127 58.254 58.100 0.045 0.000 1.230 45 Y CB 0.269 38.797 38.460 0.112 0.000 1.214 45 Y HN 0.110 nan 8.280 nan 0.000 0.526 46 G N 1.562 110.393 108.800 0.051 0.000 2.143 46 G HA2 -0.308 3.653 3.960 0.002 0.000 0.248 46 G HA3 -0.308 3.653 3.960 0.002 0.000 0.248 46 G C -0.012 174.855 174.900 -0.054 0.000 0.991 46 G CA 0.016 45.114 45.100 -0.002 0.000 0.689 46 G HN 0.337 nan 8.290 nan 0.000 0.522 47 I N 0.757 121.262 120.570 -0.108 0.000 2.474 47 I HA 0.200 4.371 4.170 0.002 0.000 0.287 47 I C 0.795 176.815 176.117 -0.161 0.000 1.048 47 I CA -0.277 60.893 61.300 -0.216 0.000 1.383 47 I CB 0.821 38.557 38.000 -0.440 0.000 1.412 47 I HN 0.114 nan 8.210 nan 0.000 0.531 48 E N 4.790 124.903 120.200 -0.146 0.000 2.104 48 E HA 0.035 4.386 4.350 0.002 0.000 0.278 48 E C 0.790 177.329 176.600 -0.102 0.000 1.127 48 E CA -0.112 56.227 56.400 -0.102 0.000 0.897 48 E CB 0.610 30.208 29.700 -0.169 0.000 1.043 48 E HN 0.637 nan 8.360 nan 0.000 0.410 49 T N 2.460 117.004 114.554 -0.016 0.000 2.620 49 T HA -0.262 4.089 4.350 0.002 0.000 0.267 49 T C 1.580 176.319 174.700 0.065 0.000 1.044 49 T CA 1.920 64.025 62.100 0.008 0.000 1.161 49 T CB -0.356 68.539 68.868 0.045 0.000 0.862 49 T HN 0.632 nan 8.240 nan 0.000 0.438 50 H N 1.136 120.190 119.070 -0.027 0.000 2.563 50 H HA 0.132 4.690 4.556 0.003 0.000 0.272 50 H C 1.112 176.449 175.328 0.015 0.000 1.005 50 H CA 0.471 56.510 56.048 -0.015 0.000 1.171 50 H CB -0.305 29.418 29.762 -0.065 0.000 1.351 50 H HN 0.378 nan 8.280 nan 0.000 0.602 51 R N 0.155 120.452 120.500 -0.339 0.000 2.652 51 R HA 0.261 4.602 4.340 0.002 0.000 0.372 51 R C -0.562 175.659 176.300 -0.131 0.000 1.104 51 R CA -0.132 55.803 56.100 -0.275 0.000 1.072 51 R CB 0.253 30.309 30.300 -0.405 0.000 1.367 51 R HN 0.154 nan 8.270 nan 0.000 0.577 52 C N 1.288 120.553 119.300 -0.058 0.000 2.379 52 C HA 0.578 5.039 4.460 0.002 0.000 0.323 52 C C -0.073 174.856 174.990 -0.101 0.000 1.262 52 C CA -0.715 58.281 59.018 -0.036 0.000 1.581 52 C CB 0.149 27.893 27.740 0.006 0.000 2.221 52 C HN 0.409 nan 8.230 nan 0.000 0.497 53 I N 5.096 125.514 120.570 -0.254 0.000 2.359 53 I HA 0.357 4.528 4.170 0.002 0.000 0.294 53 I C -0.020 175.978 176.117 -0.200 0.000 0.987 53 I CA 0.034 61.097 61.300 -0.395 0.000 1.225 53 I CB 1.411 39.097 38.000 -0.522 0.000 1.366 53 I HN 0.655 nan 8.210 nan 0.000 0.466 54 Q N 6.708 126.455 119.800 -0.088 0.000 2.307 54 Q HA 0.591 4.932 4.340 0.002 0.000 0.262 54 Q C -1.056 174.882 176.000 -0.104 0.000 0.961 54 Q CA -0.560 55.193 55.803 -0.083 0.000 0.882 54 Q CB 1.788 30.505 28.738 -0.036 0.000 1.264 54 Q HN 0.931 nan 8.270 nan 0.000 0.446 55 C N 0.121 119.352 119.300 -0.116 0.000 3.293 55 C HA 0.950 5.411 4.460 0.002 0.000 0.362 55 C C -0.812 174.145 174.990 -0.056 0.000 1.539 55 C CA -0.517 58.442 59.018 -0.097 0.000 1.201 55 C CB 1.608 29.295 27.740 -0.087 0.000 1.770 55 C HN 0.848 nan 8.230 nan 0.000 0.440 56 T N 0.584 115.130 114.554 -0.013 0.000 3.159 56 T HA 0.617 4.968 4.350 0.002 0.000 0.343 56 T C -2.653 172.095 174.700 0.080 0.000 1.364 56 T CA -0.340 61.787 62.100 0.045 0.000 1.102 56 T CB 2.085 71.006 68.868 0.088 0.000 1.263 56 T HN 0.730 nan 8.240 nan 0.000 0.477 57 P HA 0.237 nan 4.420 nan 0.000 0.255 57 P C 0.148 177.677 177.300 0.382 0.000 1.248 57 P CA 0.054 63.185 63.100 0.050 0.000 0.807 57 P CB 0.466 32.000 31.700 -0.277 0.000 1.150 58 S N -0.072 115.872 115.700 0.408 0.000 2.312 58 S HA 0.270 4.741 4.470 0.002 0.000 0.173 58 S C 0.967 175.877 174.600 0.516 0.000 1.488 58 S CA -0.490 58.108 58.200 0.662 0.000 1.239 58 S CB -0.229 63.312 63.200 0.568 0.000 1.215 58 S HN -0.252 nan 8.310 nan 0.000 0.438 59 V N 4.076 124.270 119.914 0.467 0.000 2.231 59 V HA -0.189 3.932 4.120 0.002 0.000 0.250 59 V C 1.830 177.961 176.094 0.061 0.000 1.058 59 V CA 2.562 65.004 62.300 0.237 0.000 1.022 59 V CB -0.911 31.021 31.823 0.183 0.000 0.640 59 V HN 0.961 nan 8.190 nan 0.000 0.445 60 I N -5.604 114.823 120.570 -0.238 0.000 4.009 60 I HA 0.264 4.436 4.170 0.002 0.000 0.331 60 I C 0.060 175.913 176.117 -0.440 0.000 1.462 60 I CA -0.392 60.657 61.300 -0.418 0.000 1.117 60 I CB 0.222 37.838 38.000 -0.640 0.000 1.091 60 I HN 0.162 nan 8.210 nan 0.000 0.410 61 W N 2.189 123.584 121.300 0.158 0.000 2.294 61 W HA 0.587 5.248 4.660 0.002 0.000 0.314 61 W C -0.670 175.934 176.519 0.142 0.000 1.044 61 W CA -0.722 56.722 57.345 0.164 0.000 1.284 61 W CB 1.651 31.264 29.460 0.256 0.000 1.231 61 W HN 0.088 nan 8.180 nan 0.000 0.419 62 C N 4.063 123.511 119.300 0.247 0.000 2.985 62 C HA 0.265 4.726 4.460 0.002 0.000 0.332 62 C C 1.097 176.147 174.990 0.100 0.000 1.164 62 C CA -0.266 58.842 59.018 0.150 0.000 1.347 62 C CB 1.000 28.800 27.740 0.101 0.000 1.764 62 C HN 0.804 nan 8.230 nan 0.000 0.489 63 Q N 2.266 122.082 119.800 0.026 0.000 1.856 63 Q HA -0.060 4.281 4.340 0.002 0.000 0.228 63 Q C 1.002 176.992 176.000 -0.016 0.000 0.987 63 Q CA 1.569 57.347 55.803 -0.042 0.000 0.873 63 Q CB -0.335 28.199 28.738 -0.340 0.000 0.928 63 Q HN 0.900 nan 8.270 nan 0.000 0.425 64 Q N 1.336 121.086 119.800 -0.084 0.000 2.722 64 Q HA 0.131 4.472 4.340 0.002 0.000 0.214 64 Q C -0.315 175.723 176.000 0.063 0.000 1.109 64 Q CA 0.326 56.165 55.803 0.061 0.000 1.066 64 Q CB 0.189 29.030 28.738 0.172 0.000 1.290 64 Q HN 0.557 nan 8.270 nan 0.000 0.620 83 Q N 0.776 120.609 119.800 0.055 0.000 2.392 83 Q HA 0.343 4.684 4.340 0.002 0.000 0.203 83 Q C 0.007 176.061 176.000 0.089 0.000 0.917 83 Q CA 0.378 56.220 55.803 0.065 0.000 0.939 83 Q CB 0.420 29.183 28.738 0.042 0.000 1.063 83 Q HN 0.606 nan 8.270 nan 0.000 0.516 84 I N 3.512 124.146 120.570 0.106 0.000 2.471 84 I HA -0.010 4.161 4.170 0.002 0.000 0.286 84 I C 0.473 176.766 176.117 0.294 0.000 1.079 84 I CA -0.165 61.239 61.300 0.173 0.000 1.398 84 I CB 0.418 38.504 38.000 0.143 0.000 1.403 84 I HN 0.053 nan 8.210 nan 0.000 0.530 85 K N 5.838 126.368 120.400 0.217 0.000 2.219 85 K HA 0.293 4.614 4.320 0.002 0.000 0.258 85 K C -0.332 176.306 176.600 0.064 0.000 1.008 85 K CA -0.678 55.694 56.287 0.140 0.000 0.928 85 K CB 0.806 33.334 32.500 0.047 0.000 0.983 85 K HN 0.455 nan 8.250 nan 0.000 0.484 86 E N 2.186 122.293 120.200 -0.154 0.000 2.415 86 E HA 0.033 4.384 4.350 0.002 0.000 0.262 86 E C -1.819 174.263 176.600 -0.863 0.000 1.038 86 E CA -1.362 54.632 56.400 -0.677 0.000 0.921 86 E CB 0.341 29.877 29.700 -0.275 0.000 0.950 86 E HN 0.526 nan 8.360 nan 0.000 0.438 87 P HA 0.074 nan 4.420 nan 0.000 0.297 87 P C -1.202 175.427 177.300 -1.120 0.000 1.307 87 P CA -0.577 61.851 63.100 -1.120 0.000 0.773 87 P CB 0.519 31.505 31.700 -1.190 0.000 1.265 88 K N 0.304 120.339 120.400 -0.610 0.000 2.142 88 K HA 0.194 4.516 4.320 0.002 0.000 0.250 88 K C -0.687 175.766 176.600 -0.243 0.000 1.148 88 K CA -0.522 55.555 56.287 -0.350 0.000 1.040 88 K CB -1.004 31.419 32.500 -0.129 0.000 1.569 88 K HN 0.306 nan 8.250 nan 0.000 0.361 89 W N 2.589 123.778 121.300 -0.186 0.000 2.493 89 W HA -0.095 4.566 4.660 0.001 0.000 0.337 89 W C 0.292 177.011 176.519 0.334 0.000 1.234 89 W CA -0.152 57.100 57.345 -0.155 0.000 1.286 89 W CB 0.023 29.310 29.460 -0.287 0.000 1.188 89 W HN 0.457 nan 8.180 nan 0.000 0.564 90 E N 2.209 122.950 120.200 0.902 0.000 2.349 90 E HA 0.091 4.442 4.350 0.002 0.000 0.265 90 E C 0.030 177.018 176.600 0.648 0.000 1.064 90 E CA -0.780 55.988 56.400 0.614 0.000 0.886 90 E CB 0.643 30.598 29.700 0.425 0.000 1.036 90 E HN 0.418 nan 8.360 nan 0.000 0.413 91 E N 2.651 123.023 120.200 0.288 0.000 2.436 91 E HA -0.075 4.276 4.350 0.002 0.000 0.262 91 E C -1.444 175.286 176.600 0.217 0.000 1.063 91 E CA -1.055 55.368 56.400 0.039 0.000 0.944 91 E CB 0.342 29.991 29.700 -0.086 0.000 0.950 91 E HN 0.367 nan 8.360 nan 0.000 0.444 92 P HA -0.268 nan 4.420 nan 0.000 0.215 92 P C 0.910 178.267 177.300 0.094 0.000 1.157 92 P CA 1.619 64.869 63.100 0.250 0.000 0.874 92 P CB 0.079 31.875 31.700 0.160 0.000 0.790 93 E N 0.042 120.251 120.200 0.014 0.000 2.209 93 E HA -0.102 4.249 4.350 0.002 0.000 0.196 93 E C 2.071 178.706 176.600 0.058 0.000 0.993 93 E CA 1.094 57.493 56.400 -0.002 0.000 0.819 93 E CB -1.472 28.207 29.700 -0.035 0.000 0.745 93 E HN 0.196 nan 8.360 nan 0.000 0.477 94 V N 1.229 121.180 119.914 0.062 0.000 2.649 94 V HA -0.118 4.003 4.120 0.002 0.000 0.248 94 V C 2.530 178.642 176.094 0.030 0.000 1.054 94 V CA 0.815 63.146 62.300 0.051 0.000 1.073 94 V CB 0.048 31.907 31.823 0.061 0.000 0.699 94 V HN 0.073 nan 8.190 nan 0.000 0.463 95 V N -0.497 119.447 119.914 0.050 0.000 2.307 95 V HA -0.273 3.848 4.120 0.002 0.000 0.245 95 V C 2.237 178.304 176.094 -0.045 0.000 1.045 95 V CA 2.327 64.612 62.300 -0.024 0.000 1.024 95 V CB -0.820 30.966 31.823 -0.062 0.000 0.651 95 V HN 0.629 nan 8.190 nan 0.000 0.449 96 Y N 1.552 121.739 120.300 -0.188 0.000 2.081 96 Y HA -0.259 4.292 4.550 0.002 0.000 0.280 96 Y C 2.630 178.401 175.900 -0.214 0.000 1.163 96 Y CA 2.137 60.024 58.100 -0.355 0.000 1.135 96 Y CB -0.179 37.987 38.460 -0.491 0.000 0.970 96 Y HN 0.241 nan 8.280 nan 0.000 0.498 97 E N 0.526 120.643 120.200 -0.138 0.000 2.106 97 E HA -0.176 4.175 4.350 0.002 0.000 0.192 97 E C 2.094 178.603 176.600 -0.151 0.000 0.984 97 E CA 1.320 57.621 56.400 -0.164 0.000 0.806 97 E CB -0.254 29.434 29.700 -0.019 0.000 0.750 97 E HN 0.574 nan 8.360 nan 0.000 0.458 98 K N 0.391 120.728 120.400 -0.105 0.000 2.057 98 K HA -0.046 4.275 4.320 0.002 0.000 0.207 98 K C 2.337 178.889 176.600 -0.080 0.000 1.049 98 K CA 0.871 57.113 56.287 -0.075 0.000 0.931 98 K CB -0.140 32.320 32.500 -0.067 0.000 0.714 98 K HN 0.098 nan 8.250 nan 0.000 0.440 99 I N 1.101 121.605 120.570 -0.111 0.000 2.142 99 I HA -0.290 3.881 4.170 0.002 0.000 0.240 99 I C 2.178 178.248 176.117 -0.078 0.000 1.078 99 I CA 0.911 62.166 61.300 -0.074 0.000 1.343 99 I CB -0.248 37.737 38.000 -0.024 0.000 1.046 99 I HN 0.132 nan 8.210 nan 0.000 0.405 100 L N 0.645 121.745 121.223 -0.205 0.000 2.046 100 L HA -0.202 4.139 4.340 0.002 0.000 0.208 100 L C 2.824 179.677 176.870 -0.028 0.000 1.077 100 L CA 2.201 56.955 54.840 -0.143 0.000 0.747 100 L CB -1.581 40.286 42.059 -0.320 0.000 0.896 100 L HN 0.268 nan 8.230 nan 0.000 0.432 101 A N -0.705 122.083 122.820 -0.054 0.000 1.930 101 A HA -0.184 4.137 4.320 0.002 0.000 0.217 101 A C 2.305 179.895 177.584 0.010 0.000 1.175 101 A CA 1.366 53.394 52.037 -0.016 0.000 0.627 101 A CB -0.292 18.693 19.000 -0.024 0.000 0.815 101 A HN 0.353 nan 8.150 nan 0.000 0.443 102 M N -1.952 117.656 119.600 0.013 0.000 2.175 102 M HA -0.109 4.372 4.480 0.002 0.000 0.264 102 M C 2.223 178.549 176.300 0.043 0.000 1.063 102 M CA 1.858 57.172 55.300 0.024 0.000 1.119 102 M CB -0.533 32.079 32.600 0.021 0.000 1.377 102 M HN 0.664 nan 8.290 nan 0.000 0.415 103 H N 0.680 119.738 119.070 -0.019 0.000 2.353 103 H HA -0.145 4.412 4.556 0.001 0.000 0.300 103 H C 2.006 177.344 175.328 0.017 0.000 1.090 103 H CA 1.947 57.994 56.048 -0.001 0.000 1.327 103 H CB 0.109 29.872 29.762 0.002 0.000 1.383 103 H HN 0.068 nan 8.280 nan 0.000 0.508 104 K N 0.686 121.119 120.400 0.055 0.000 2.044 104 K HA -0.197 4.124 4.320 0.002 0.000 0.210 104 K C 2.454 179.042 176.600 -0.019 0.000 1.049 104 K CA 1.796 58.089 56.287 0.010 0.000 0.927 104 K CB -0.257 32.258 32.500 0.026 0.000 0.713 104 K HN 0.296 nan 8.250 nan 0.000 0.443 105 R N 0.306 120.797 120.500 -0.014 0.000 2.083 105 R HA -0.119 4.222 4.340 0.002 0.000 0.237 105 R C 2.165 178.446 176.300 -0.032 0.000 1.137 105 R CA 2.006 58.099 56.100 -0.012 0.000 0.951 105 R CB -0.384 29.912 30.300 -0.006 0.000 0.851 105 R HN 0.285 nan 8.270 nan 0.000 0.434 106 I N 0.747 121.273 120.570 -0.073 0.000 2.179 106 I HA -0.264 3.908 4.170 0.002 0.000 0.242 106 I C 2.015 178.099 176.117 -0.054 0.000 1.088 106 I CA 0.851 62.095 61.300 -0.093 0.000 1.357 106 I CB -0.262 37.658 38.000 -0.133 0.000 1.051 106 I HN 0.217 nan 8.210 nan 0.000 0.409 107 I N 0.061 120.608 120.570 -0.039 0.000 2.567 107 I HA -0.249 3.922 4.170 0.002 0.000 0.257 107 I C 2.398 178.675 176.117 0.267 0.000 1.184 107 I CA 1.474 62.869 61.300 0.158 0.000 1.451 107 I CB -0.855 37.149 38.000 0.007 0.000 1.089 107 I HN 0.313 nan 8.210 nan 0.000 0.441 108 M N 0.881 120.564 119.600 0.137 0.000 2.296 108 M HA -0.037 4.444 4.480 0.002 0.000 0.265 108 M C 2.149 178.528 176.300 0.133 0.000 1.064 108 M CA 1.265 56.674 55.300 0.181 0.000 1.109 108 M CB -0.939 31.715 32.600 0.088 0.000 1.396 108 M HN 0.200 nan 8.290 nan 0.000 0.430 109 G N -1.589 107.213 108.800 0.004 0.000 2.462 109 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 109 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 109 G C 1.013 175.815 174.900 -0.163 0.000 1.121 109 G CA 0.683 45.704 45.100 -0.131 0.000 0.758 109 G HN 0.493 nan 8.290 nan 0.000 0.559 110 Y N 0.932 121.279 120.300 0.078 0.000 2.583 110 Y HA 0.280 4.831 4.550 0.000 0.000 0.293 110 Y C 2.766 178.563 175.900 -0.172 0.000 1.157 110 Y CA -0.105 58.012 58.100 0.029 0.000 1.315 110 Y CB -0.099 38.458 38.460 0.161 0.000 1.021 110 Y HN 0.254 nan 8.280 nan 0.000 0.536 111 A N -0.098 122.692 122.820 -0.050 0.000 2.019 111 A HA -0.103 4.218 4.320 0.002 0.000 0.219 111 A C 2.486 179.940 177.584 -0.217 0.000 1.164 111 A CA 1.584 53.432 52.037 -0.314 0.000 0.644 111 A CB -1.110 17.856 19.000 -0.057 0.000 0.805 111 A HN 0.437 nan 8.150 nan 0.000 0.449 112 G N -0.851 107.882 108.800 -0.112 0.000 2.848 112 G HA2 0.215 4.176 3.960 0.002 0.000 0.208 112 G HA3 0.215 4.176 3.960 0.002 0.000 0.208 112 G C 0.773 175.628 174.900 -0.075 0.000 1.152 112 G CA 1.111 46.159 45.100 -0.086 0.000 0.789 112 G HN 1.046 nan 8.290 nan 0.000 0.531 113 V N -2.671 117.197 119.914 -0.076 0.000 3.111 113 V HA 0.402 4.523 4.120 0.002 0.000 0.343 113 V C 1.708 177.754 176.094 -0.079 0.000 1.417 113 V CA -0.446 61.830 62.300 -0.040 0.000 1.142 113 V CB -0.194 31.652 31.823 0.039 0.000 1.114 113 V HN 0.153 nan 8.190 nan 0.000 0.520 114 L N 1.888 123.007 121.223 -0.174 0.000 2.129 114 L HA -0.175 4.166 4.340 0.002 0.000 0.212 114 L C 2.569 179.373 176.870 -0.109 0.000 1.087 114 L CA 2.632 57.340 54.840 -0.219 0.000 0.757 114 L CB -0.115 41.769 42.059 -0.293 0.000 0.896 114 L HN 0.704 nan 8.230 nan 0.000 0.434 115 D N -1.374 118.978 120.400 -0.080 0.000 2.348 115 D HA -0.173 4.468 4.640 0.002 0.000 0.216 115 D C 1.892 178.169 176.300 -0.038 0.000 0.970 115 D CA 0.524 54.494 54.000 -0.050 0.000 0.889 115 D CB -0.014 40.761 40.800 -0.042 0.000 0.912 115 D HN 0.304 nan 8.370 nan 0.000 0.524 116 R N 0.331 120.808 120.500 -0.038 0.000 2.102 116 R HA 0.143 4.484 4.340 0.002 0.000 0.208 116 R C 2.552 178.833 176.300 -0.032 0.000 1.131 116 R CA 0.279 56.364 56.100 -0.026 0.000 1.054 116 R CB -0.646 29.648 30.300 -0.011 0.000 0.954 116 R HN 0.111 nan 8.270 nan 0.000 0.465 117 V N 0.368 120.260 119.914 -0.038 0.000 2.270 117 V HA 0.037 4.158 4.120 0.002 0.000 0.245 117 V C 1.076 177.148 176.094 -0.037 0.000 1.043 117 V CA 1.505 63.775 62.300 -0.049 0.000 1.014 117 V CB -0.841 30.954 31.823 -0.046 0.000 0.645 117 V HN 0.672 nan 8.190 nan 0.000 0.447 118 G N -0.438 108.346 108.800 -0.028 0.000 2.697 118 G HA2 -0.129 3.832 3.960 0.002 0.000 0.686 118 G HA3 -0.129 3.832 3.960 0.002 0.000 0.686 118 G C -0.040 174.886 174.900 0.043 0.000 1.179 118 G CA 0.010 45.107 45.100 -0.005 0.000 0.765 118 G HN 0.278 nan 8.290 nan 0.000 0.649 119 E N 0.169 120.402 120.200 0.055 0.000 2.204 119 E HA -0.133 4.218 4.350 0.002 0.000 0.195 119 E C 2.375 179.055 176.600 0.134 0.000 0.990 119 E CA 1.218 57.691 56.400 0.121 0.000 0.821 119 E CB 0.108 29.861 29.700 0.088 0.000 0.750 119 E HN 0.549 nan 8.360 nan 0.000 0.477 120 K N 1.503 121.951 120.400 0.080 0.000 1.984 120 K HA -0.155 4.166 4.320 0.002 0.000 0.209 120 K C 1.881 178.536 176.600 0.092 0.000 1.046 120 K CA 1.234 57.562 56.287 0.068 0.000 0.934 120 K CB 0.106 32.629 32.500 0.038 0.000 0.717 120 K HN -0.090 nan 8.250 nan 0.000 0.438 121 K N -0.296 120.148 120.400 0.074 0.000 2.211 121 K HA -0.139 4.182 4.320 0.002 0.000 0.203 121 K C 2.015 178.721 176.600 0.177 0.000 1.050 121 K CA 1.032 57.364 56.287 0.075 0.000 0.945 121 K CB -0.170 32.254 32.500 -0.127 0.000 0.732 121 K HN 0.162 nan 8.250 nan 0.000 0.451 122 F N 2.374 122.329 119.950 0.010 0.000 2.163 122 F HA -0.088 4.440 4.527 0.001 0.000 0.297 122 F C 2.219 178.046 175.800 0.045 0.000 1.094 122 F CA 1.314 59.327 58.000 0.021 0.000 1.290 122 F CB -0.053 38.960 39.000 0.021 0.000 1.017 122 F HN -0.206 nan 8.300 nan 0.000 0.483 123 K N 0.391 120.805 120.400 0.024 0.000 2.057 123 K HA -0.193 4.128 4.320 0.002 0.000 0.207 123 K C 1.956 178.502 176.600 -0.090 0.000 1.049 123 K CA 1.908 58.142 56.287 -0.087 0.000 0.931 123 K CB -0.208 32.301 32.500 0.015 0.000 0.714 123 K HN 0.355 nan 8.250 nan 0.000 0.440 124 E N -0.256 119.940 120.200 -0.007 0.000 2.153 124 E HA -0.170 4.181 4.350 0.002 0.000 0.194 124 E C 1.787 178.331 176.600 -0.093 0.000 0.988 124 E CA 0.992 57.374 56.400 -0.031 0.000 0.811 124 E CB -0.033 29.705 29.700 0.064 0.000 0.746 124 E HN 0.402 nan 8.360 nan 0.000 0.466 125 A N 0.691 123.492 122.820 -0.033 0.000 2.016 125 A HA -0.015 4.306 4.320 0.002 0.000 0.217 125 A C 1.987 179.529 177.584 -0.072 0.000 1.162 125 A CA 0.497 52.515 52.037 -0.031 0.000 0.662 125 A CB -0.188 18.838 19.000 0.042 0.000 0.812 125 A HN 0.137 nan 8.150 nan 0.000 0.450 126 L N -0.570 120.535 121.223 -0.197 0.000 2.552 126 L HA 0.046 4.387 4.340 0.002 0.000 0.227 126 L C 0.233 177.054 176.870 -0.081 0.000 1.146 126 L CA 0.550 55.276 54.840 -0.190 0.000 0.858 126 L CB 0.021 41.870 42.059 -0.351 0.000 0.969 126 L HN 0.368 nan 8.230 nan 0.000 0.451 127 E N 0.846 120.996 120.200 -0.083 0.000 3.651 127 E HA 0.209 4.561 4.350 0.002 0.000 0.220 127 E C -2.322 174.189 176.600 -0.149 0.000 1.222 127 E CA -1.762 54.587 56.400 -0.085 0.000 1.114 127 E CB 0.916 30.559 29.700 -0.095 0.000 1.278 127 E HN 0.036 nan 8.360 nan 0.000 0.412 128 P HA -0.056 nan 4.420 nan 0.000 0.267 128 P C 0.194 177.161 177.300 -0.554 0.000 1.201 128 P CA 0.075 63.064 63.100 -0.185 0.000 0.775 128 P CB 1.322 33.030 31.700 0.014 0.000 0.854 129 K N -0.403 119.728 120.400 -0.449 0.000 2.464 129 K HA 0.152 4.473 4.320 0.002 0.000 0.206 129 K C 0.145 176.608 176.600 -0.229 0.000 1.186 129 K CA 0.298 56.284 56.287 -0.502 0.000 0.990 129 K CB 0.085 32.422 32.500 -0.271 0.000 1.003 129 K HN 0.593 nan 8.250 nan 0.000 0.562 130 H N -1.203 117.784 119.070 -0.139 0.000 2.747 130 H HA 0.684 5.241 4.556 0.002 0.000 0.371 130 H C -1.765 173.576 175.328 0.022 0.000 1.161 130 H CA -1.040 54.983 56.048 -0.040 0.000 1.167 130 H CB 1.825 31.455 29.762 -0.220 0.000 1.732 130 H HN -0.213 nan 8.280 nan 0.000 0.544 131 V N 2.952 122.333 119.914 -0.888 0.000 2.733 131 V HA 0.789 4.910 4.120 0.002 0.000 0.306 131 V C -1.384 174.208 176.094 -0.836 0.000 1.084 131 V CA -0.048 61.796 62.300 -0.760 0.000 0.905 131 V CB 1.437 32.649 31.823 -1.019 0.000 1.010 131 V HN 1.064 nan 8.190 nan 0.000 0.424 132 A N 7.176 129.730 122.820 -0.443 0.000 2.267 132 A HA 0.765 5.086 4.320 0.002 0.000 0.315 132 A C -0.475 177.026 177.584 -0.138 0.000 1.297 132 A CA -0.432 51.502 52.037 -0.172 0.000 0.865 132 A CB 0.548 19.538 19.000 -0.017 0.000 1.165 132 A HN 0.851 nan 8.150 nan 0.000 0.513 133 I N 3.712 124.228 120.570 -0.089 0.000 2.243 133 I HA 0.151 4.322 4.170 0.002 0.000 0.289 133 I C 0.787 176.905 176.117 0.001 0.000 1.140 133 I CA 0.218 61.484 61.300 -0.056 0.000 1.289 133 I CB 0.330 38.305 38.000 -0.042 0.000 1.498 133 I HN 0.715 nan 8.210 nan 0.000 0.561 134 S N 2.342 118.038 115.700 -0.006 0.000 3.051 134 S HA 0.072 4.543 4.470 0.002 0.000 0.250 134 S C 0.861 175.474 174.600 0.021 0.000 0.906 134 S CA -0.411 57.795 58.200 0.010 0.000 1.234 134 S CB -0.074 63.116 63.200 -0.016 0.000 1.175 134 S HN 0.384 nan 8.310 nan 0.000 0.635 135 L N 2.290 123.514 121.223 0.002 0.000 1.961 135 L HA 0.380 4.721 4.340 0.002 0.000 0.210 135 L C 0.682 177.608 176.870 0.094 0.000 1.072 135 L CA 2.244 57.075 54.840 -0.014 0.000 0.749 135 L CB -0.539 41.442 42.059 -0.130 0.000 0.889 135 L HN 0.547 nan 8.230 nan 0.000 0.432 136 S N -2.529 113.247 115.700 0.127 0.000 2.588 136 S HA 0.577 5.048 4.470 0.002 0.000 0.269 136 S C -0.280 174.412 174.600 0.153 0.000 1.157 136 S CA -0.304 58.002 58.200 0.177 0.000 0.824 136 S CB 0.699 64.073 63.200 0.291 0.000 1.126 136 S HN 1.137 nan 8.310 nan 0.000 0.464 137 G N 2.045 110.926 108.800 0.134 0.000 2.692 137 G HA2 -0.128 3.833 3.960 0.002 0.000 0.248 137 G HA3 -0.128 3.833 3.960 0.002 0.000 0.248 137 G C -0.742 174.238 174.900 0.134 0.000 1.340 137 G CA 0.514 45.701 45.100 0.144 0.000 0.896 137 G HN 0.957 nan 8.290 nan 0.000 0.570 138 E N 0.748 121.038 120.200 0.149 0.000 2.092 138 E HA 0.617 4.968 4.350 0.002 0.000 0.271 138 E C -1.324 175.336 176.600 0.099 0.000 0.919 138 E CA -2.262 54.197 56.400 0.100 0.000 0.760 138 E CB 1.522 31.263 29.700 0.067 0.000 1.106 138 E HN 0.087 nan 8.360 nan 0.000 0.408 139 P HA -0.156 nan 4.420 nan 0.000 0.216 139 P C 0.949 178.267 177.300 0.030 0.000 1.150 139 P CA 1.776 64.921 63.100 0.074 0.000 0.837 139 P CB 0.115 31.855 31.700 0.067 0.000 0.786 140 T N -3.092 111.458 114.554 -0.007 0.000 2.977 140 T HA -0.088 4.263 4.350 0.002 0.000 0.271 140 T C 1.724 176.326 174.700 -0.163 0.000 1.105 140 T CA 0.809 62.869 62.100 -0.066 0.000 1.116 140 T CB -1.223 67.613 68.868 -0.054 0.000 0.878 140 T HN 0.055 nan 8.240 nan 0.000 0.509 141 L N -0.652 120.476 121.223 -0.159 0.000 2.201 141 L HA 0.129 4.470 4.340 0.002 0.000 0.212 141 L C 1.163 177.560 176.870 -0.788 0.000 1.105 141 L CA 0.337 55.004 54.840 -0.289 0.000 0.775 141 L CB -0.493 41.527 42.059 -0.064 0.000 0.913 141 L HN 0.344 nan 8.230 nan 0.000 0.440 142 Y N 3.508 123.294 120.300 -0.857 0.000 2.637 142 Y HA 0.090 4.641 4.550 0.002 0.000 0.350 142 Y C -1.271 174.094 175.900 -0.892 0.000 1.069 142 Y CA -3.223 54.159 58.100 -1.196 0.000 1.397 142 Y CB 0.369 38.528 38.460 -0.501 0.000 1.163 142 Y HN -0.063 nan 8.280 nan 0.000 0.527 143 P HA -0.254 nan 4.420 nan 0.000 0.218 143 P C 0.002 176.643 177.300 -1.099 0.000 1.146 143 P CA 1.844 64.186 63.100 -1.263 0.000 0.820 143 P CB -0.150 30.746 31.700 -1.341 0.000 0.778 144 Y N -1.259 118.322 120.300 -1.198 0.000 2.683 144 Y HA 0.248 4.798 4.550 0.002 0.000 0.297 144 Y C 2.348 178.118 175.900 -0.216 0.000 1.147 144 Y CA -0.769 56.954 58.100 -0.629 0.000 1.274 144 Y CB -0.405 37.798 38.460 -0.428 0.000 1.143 144 Y HN -0.165 nan 8.280 nan 0.000 0.527 145 L N 0.466 121.637 121.223 -0.087 0.000 1.990 145 L HA -0.300 4.041 4.340 0.002 0.000 0.213 145 L C 2.081 179.024 176.870 0.121 0.000 1.072 145 L CA 2.271 57.227 54.840 0.194 0.000 0.755 145 L CB -0.155 41.948 42.059 0.074 0.000 0.889 145 L HN 0.390 nan 8.230 nan 0.000 0.432 146 D N -0.454 119.968 120.400 0.036 0.000 2.133 146 D HA -0.257 4.384 4.640 0.002 0.000 0.195 146 D C 2.007 178.322 176.300 0.025 0.000 0.997 146 D CA 1.754 55.766 54.000 0.021 0.000 0.840 146 D CB 0.113 40.912 40.800 -0.001 0.000 0.947 146 D HN 0.410 nan 8.370 nan 0.000 0.452 147 E N -0.775 119.452 120.200 0.046 0.000 2.106 147 E HA -0.120 4.231 4.350 0.002 0.000 0.192 147 E C 2.023 178.634 176.600 0.017 0.000 0.984 147 E CA 0.402 56.815 56.400 0.023 0.000 0.806 147 E CB -0.102 29.612 29.700 0.024 0.000 0.750 147 E HN 0.250 nan 8.360 nan 0.000 0.458 148 L N 1.170 122.458 121.223 0.109 0.000 2.046 148 L HA -0.165 4.176 4.340 0.002 0.000 0.208 148 L C 1.980 178.898 176.870 0.081 0.000 1.077 148 L CA 1.564 56.464 54.840 0.099 0.000 0.747 148 L CB -0.227 41.993 42.059 0.268 0.000 0.896 148 L HN 0.119 nan 8.230 nan 0.000 0.432 149 I N -0.656 119.964 120.570 0.083 0.000 2.179 149 I HA -0.322 3.849 4.170 0.002 0.000 0.242 149 I C 2.423 178.406 176.117 -0.224 0.000 1.088 149 I CA 1.418 62.702 61.300 -0.028 0.000 1.357 149 I CB -0.420 37.516 38.000 -0.106 0.000 1.051 149 I HN 0.232 nan 8.210 nan 0.000 0.409 150 K N 0.737 121.048 120.400 -0.148 0.000 2.103 150 K HA -0.149 4.172 4.320 0.002 0.000 0.207 150 K C 2.056 178.609 176.600 -0.077 0.000 1.048 150 K CA 1.376 57.607 56.287 -0.093 0.000 0.930 150 K CB -0.169 32.310 32.500 -0.035 0.000 0.716 150 K HN 0.341 nan 8.250 nan 0.000 0.444 151 I N -0.025 120.445 120.570 -0.166 0.000 2.202 151 I HA -0.254 3.917 4.170 0.002 0.000 0.242 151 I C 1.983 177.881 176.117 -0.365 0.000 1.091 151 I CA 1.372 62.463 61.300 -0.348 0.000 1.368 151 I CB -0.300 37.362 38.000 -0.564 0.000 1.058 151 I HN 0.054 nan 8.210 nan 0.000 0.410 152 F N 0.416 120.238 119.950 -0.214 0.000 2.126 152 F HA -0.265 4.264 4.527 0.002 0.000 0.299 152 F C 2.686 178.622 175.800 0.226 0.000 1.096 152 F CA 1.374 59.335 58.000 -0.065 0.000 1.255 152 F CB -0.444 38.482 39.000 -0.124 0.000 0.997 152 F HN 0.143 nan 8.300 nan 0.000 0.479 153 H N -0.036 119.180 119.070 0.243 0.000 2.387 153 H HA -0.138 4.418 4.556 0.002 0.000 0.299 153 H C 2.094 177.499 175.328 0.128 0.000 1.090 153 H CA 1.250 57.410 56.048 0.186 0.000 1.332 153 H CB -0.568 29.267 29.762 0.122 0.000 1.386 153 H HN 0.203 nan 8.280 nan 0.000 0.516 154 K N 0.488 120.999 120.400 0.184 0.000 2.209 154 K HA -0.086 4.235 4.320 0.002 0.000 0.204 154 K C 0.754 177.410 176.600 0.093 0.000 1.048 154 K CA 1.056 57.391 56.287 0.079 0.000 0.940 154 K CB 0.178 32.664 32.500 -0.023 0.000 0.729 154 K HN 0.187 nan 8.250 nan 0.000 0.451 155 N N -0.270 118.530 118.700 0.166 0.000 2.295 155 N HA 0.048 4.789 4.740 0.002 0.000 0.221 155 N C 0.348 176.040 175.510 0.302 0.000 1.129 155 N CA 0.810 54.011 53.050 0.252 0.000 0.836 155 N CB 1.279 39.981 38.487 0.357 0.000 1.040 155 N HN 0.471 nan 8.380 nan 0.000 0.494 156 G N 0.510 109.448 108.800 0.230 0.000 2.175 156 G HA2 -0.267 3.694 3.960 0.002 0.000 0.244 156 G HA3 -0.267 3.694 3.960 0.002 0.000 0.244 156 G C -0.033 174.914 174.900 0.079 0.000 0.982 156 G CA -0.319 44.838 45.100 0.095 0.000 0.641 156 G HN 0.244 nan 8.290 nan 0.000 0.527 157 F N 2.327 122.383 119.950 0.176 0.000 2.389 157 F HA 0.555 5.083 4.527 0.002 0.000 0.337 157 F C 1.425 177.324 175.800 0.165 0.000 1.112 157 F CA 0.383 58.478 58.000 0.159 0.000 1.192 157 F CB 1.113 40.239 39.000 0.210 0.000 1.185 157 F HN 0.160 nan 8.300 nan 0.000 0.552 158 T N -1.531 113.199 114.554 0.293 0.000 2.934 158 T HA 0.695 5.046 4.350 0.002 0.000 0.283 158 T C -0.265 174.600 174.700 0.275 0.000 1.005 158 T CA -0.794 61.468 62.100 0.270 0.000 1.041 158 T CB 1.462 70.489 68.868 0.266 0.000 1.042 158 T HN 0.670 nan 8.240 nan 0.000 0.505 159 T N -0.350 114.435 114.554 0.384 0.000 2.893 159 T HA 0.700 5.051 4.350 0.002 0.000 0.293 159 T C -1.396 173.631 174.700 0.545 0.000 1.027 159 T CA -0.794 61.441 62.100 0.225 0.000 0.988 159 T CB 1.036 70.009 68.868 0.175 0.000 1.043 159 T HN 0.429 nan 8.240 nan 0.000 0.461 160 F N 1.527 121.483 119.950 0.010 0.000 2.518 160 F HA 0.703 5.231 4.527 0.002 0.000 0.323 160 F C -0.545 175.307 175.800 0.086 0.000 1.129 160 F CA -1.561 56.536 58.000 0.163 0.000 0.920 160 F CB 2.248 41.437 39.000 0.315 0.000 1.160 160 F HN 0.518 nan 8.300 nan 0.000 0.440 161 V N 4.099 124.177 119.914 0.274 0.000 2.656 161 V HA 0.632 4.753 4.120 0.002 0.000 0.307 161 V C -0.770 175.440 176.094 0.192 0.000 1.051 161 V CA -0.917 61.481 62.300 0.164 0.000 0.893 161 V CB 2.307 34.191 31.823 0.103 0.000 0.999 161 V HN 0.423 nan 8.190 nan 0.000 0.426 162 V N 3.002 122.981 119.914 0.108 0.000 2.495 162 V HA 0.765 4.886 4.120 0.002 0.000 0.298 162 V C -0.055 176.083 176.094 0.073 0.000 1.031 162 V CA -0.105 62.248 62.300 0.089 0.000 0.871 162 V CB 1.841 33.651 31.823 -0.020 0.000 0.988 162 V HN 0.938 nan 8.190 nan 0.000 0.432 163 S N 2.713 118.458 115.700 0.075 0.000 2.564 163 S HA 0.353 4.824 4.470 0.002 0.000 0.274 163 S C 0.699 175.313 174.600 0.025 0.000 1.124 163 S CA -0.467 57.758 58.200 0.041 0.000 0.869 163 S CB 1.616 64.831 63.200 0.026 0.000 1.105 163 S HN 0.906 nan 8.310 nan 0.000 0.472 164 N N 1.850 120.551 118.700 0.001 0.000 2.521 164 N HA 0.132 4.873 4.740 0.002 0.000 0.188 164 N C 1.205 176.668 175.510 -0.078 0.000 1.146 164 N CA 0.424 53.460 53.050 -0.024 0.000 0.893 164 N CB -0.153 38.322 38.487 -0.021 0.000 0.975 164 N HN 1.087 nan 8.380 nan 0.000 0.451 165 G N 1.566 110.327 108.800 -0.065 0.000 2.175 165 G HA2 -0.312 3.649 3.960 0.002 0.000 0.265 165 G HA3 -0.312 3.649 3.960 0.002 0.000 0.265 165 G C 0.742 175.577 174.900 -0.110 0.000 0.979 165 G CA 0.562 45.608 45.100 -0.090 0.000 0.663 165 G HN 0.459 nan 8.290 nan 0.000 0.533 166 I N -0.220 120.285 120.570 -0.108 0.000 2.286 166 I HA -0.014 4.157 4.170 0.002 0.000 0.248 166 I C 1.616 177.706 176.117 -0.045 0.000 1.115 166 I CA 1.003 62.249 61.300 -0.091 0.000 1.392 166 I CB -0.109 37.796 38.000 -0.159 0.000 1.065 166 I HN 0.140 nan 8.210 nan 0.000 0.418 167 L N 1.533 122.726 121.223 -0.050 0.000 2.422 167 L HA 0.097 4.438 4.340 0.002 0.000 0.256 167 L C 1.463 178.309 176.870 -0.039 0.000 1.202 167 L CA -0.288 54.529 54.840 -0.037 0.000 1.119 167 L CB 0.155 42.183 42.059 -0.051 0.000 1.383 167 L HN 0.135 nan 8.230 nan 0.000 0.411 168 T N -0.953 113.580 114.554 -0.034 0.000 2.685 168 T HA -0.260 4.091 4.350 0.002 0.000 0.268 168 T C 1.617 176.299 174.700 -0.030 0.000 1.034 168 T CA 1.710 63.789 62.100 -0.036 0.000 1.149 168 T CB -0.042 68.807 68.868 -0.032 0.000 0.860 168 T HN 0.541 nan 8.240 nan 0.000 0.449 169 D N 0.580 120.963 120.400 -0.028 0.000 2.116 169 D HA -0.103 4.538 4.640 0.002 0.000 0.193 169 D C 2.160 178.439 176.300 -0.034 0.000 0.998 169 D CA 0.969 54.952 54.000 -0.028 0.000 0.836 169 D CB -0.173 40.610 40.800 -0.029 0.000 0.951 169 D HN 0.234 nan 8.370 nan 0.000 0.449 170 V N 1.067 120.954 119.914 -0.045 0.000 2.427 170 V HA -0.190 3.931 4.120 0.002 0.000 0.248 170 V C 2.617 178.691 176.094 -0.033 0.000 1.051 170 V CA 0.894 63.163 62.300 -0.051 0.000 1.048 170 V CB -0.239 31.540 31.823 -0.072 0.000 0.666 170 V HN 0.225 nan 8.190 nan 0.000 0.456 171 I N 0.056 120.610 120.570 -0.028 0.000 2.202 171 I HA -0.224 3.947 4.170 0.002 0.000 0.242 171 I C 2.535 178.646 176.117 -0.012 0.000 1.091 171 I CA 1.545 62.835 61.300 -0.017 0.000 1.368 171 I CB -0.426 37.561 38.000 -0.021 0.000 1.058 171 I HN 0.357 nan 8.210 nan 0.000 0.410 172 E N 0.896 121.087 120.200 -0.016 0.000 2.171 172 E HA -0.262 4.089 4.350 0.002 0.000 0.197 172 E C 2.025 178.622 176.600 -0.004 0.000 0.997 172 E CA 1.275 57.669 56.400 -0.011 0.000 0.810 172 E CB -0.026 29.666 29.700 -0.014 0.000 0.738 172 E HN 0.516 nan 8.360 nan 0.000 0.467 173 K N 0.566 120.962 120.400 -0.007 0.000 2.202 173 K HA 0.117 4.438 4.320 0.002 0.000 0.201 173 K C 1.224 177.828 176.600 0.007 0.000 1.051 173 K CA 0.066 56.352 56.287 -0.002 0.000 0.977 173 K CB -0.067 32.427 32.500 -0.010 0.000 0.792 173 K HN 0.162 nan 8.250 nan 0.000 0.469 174 I N 0.870 121.443 120.570 0.005 0.000 2.710 174 I HA 0.028 4.199 4.170 0.002 0.000 0.286 174 I C -0.432 175.705 176.117 0.033 0.000 1.181 174 I CA 0.367 61.676 61.300 0.016 0.000 1.430 174 I CB 0.479 38.489 38.000 0.016 0.000 1.367 174 I HN -0.025 nan 8.210 nan 0.000 0.577 175 E N 7.081 127.312 120.200 0.052 0.000 3.303 175 E HA 0.382 4.733 4.350 0.002 0.000 0.215 175 E C -2.382 174.317 176.600 0.165 0.000 1.181 175 E CA -1.488 54.967 56.400 0.091 0.000 0.998 175 E CB 0.816 30.574 29.700 0.097 0.000 1.312 175 E HN 0.596 nan 8.360 nan 0.000 0.412 176 P HA 0.164 nan 4.420 nan 0.000 0.276 176 P C 0.743 178.184 177.300 0.235 0.000 1.261 176 P CA -0.275 62.956 63.100 0.219 0.000 0.800 176 P CB 1.241 33.022 31.700 0.134 0.000 1.066 177 T N -1.351 113.385 114.554 0.302 0.000 2.788 177 T HA -0.151 4.200 4.350 0.002 0.000 0.268 177 T C 0.900 175.632 174.700 0.054 0.000 1.044 177 T CA 1.434 63.652 62.100 0.197 0.000 1.139 177 T CB -0.225 68.829 68.868 0.310 0.000 0.867 177 T HN 0.531 nan 8.240 nan 0.000 0.454 178 Q N -0.079 119.693 119.800 -0.047 0.000 2.289 178 Q HA 0.554 4.895 4.340 0.002 0.000 0.270 178 Q C -2.134 173.704 176.000 -0.270 0.000 1.038 178 Q CA -0.841 54.727 55.803 -0.391 0.000 0.812 178 Q CB 1.594 29.607 28.738 -1.210 0.000 1.300 178 Q HN 0.202 nan 8.270 nan 0.000 0.427 179 L N 3.811 124.913 121.223 -0.202 0.000 2.322 179 L HA 0.582 4.923 4.340 0.002 0.000 0.281 179 L C -1.989 174.817 176.870 -0.108 0.000 1.014 179 L CA -0.180 54.620 54.840 -0.066 0.000 0.815 179 L CB 1.145 43.196 42.059 -0.014 0.000 1.247 179 L HN 0.642 nan 8.230 nan 0.000 0.421 180 Y N 5.086 125.352 120.300 -0.056 0.000 2.409 180 Y HA 0.645 5.196 4.550 0.001 0.000 0.339 180 Y C -0.271 175.625 175.900 -0.007 0.000 1.033 180 Y CA -0.753 57.331 58.100 -0.026 0.000 1.094 180 Y CB 1.930 40.391 38.460 0.002 0.000 1.210 180 Y HN 0.322 nan 8.280 nan 0.000 0.456 181 I N 2.608 123.279 120.570 0.168 0.000 2.447 181 I HA 0.195 4.366 4.170 0.002 0.000 0.287 181 I C -0.488 175.695 176.117 0.109 0.000 1.023 181 I CA -0.897 60.456 61.300 0.090 0.000 1.083 181 I CB 1.574 39.590 38.000 0.026 0.000 1.245 181 I HN 0.621 nan 8.210 nan 0.000 0.434 182 S N 6.731 122.487 115.700 0.093 0.000 2.448 182 S HA 0.502 4.973 4.470 0.002 0.000 0.279 182 S C -0.403 174.257 174.600 0.099 0.000 1.195 182 S CA -0.564 57.698 58.200 0.103 0.000 1.051 182 S CB 1.268 64.522 63.200 0.090 0.000 0.948 182 S HN 0.461 nan 8.310 nan 0.000 0.493 183 L N 3.113 124.425 121.223 0.149 0.000 2.445 183 L HA 0.460 4.801 4.340 0.002 0.000 0.252 183 L C -0.282 176.797 176.870 0.348 0.000 1.105 183 L CA -0.020 54.951 54.840 0.218 0.000 0.943 183 L CB 0.702 42.915 42.059 0.255 0.000 1.277 183 L HN 0.681 nan 8.230 nan 0.000 0.465 184 D N 2.683 123.278 120.400 0.325 0.000 2.340 184 D HA 0.246 4.887 4.640 0.002 0.000 0.220 184 D C 0.412 176.992 176.300 0.467 0.000 1.039 184 D CA 0.431 54.639 54.000 0.346 0.000 0.866 184 D CB 0.712 41.633 40.800 0.201 0.000 0.913 184 D HN 0.490 nan 8.370 nan 0.000 0.523 185 A N 0.248 123.384 122.820 0.526 0.000 2.454 185 A HA 0.477 4.798 4.320 0.002 0.000 0.302 185 A C -0.531 177.149 177.584 0.159 0.000 1.079 185 A CA -0.795 51.346 52.037 0.174 0.000 0.731 185 A CB 0.918 19.928 19.000 0.018 0.000 1.299 185 A HN 0.086 nan 8.150 nan 0.000 0.413 186 Y N -0.400 119.737 120.300 -0.272 0.000 2.467 186 Y HA 0.479 5.030 4.550 0.001 0.000 0.250 186 Y C -0.254 175.592 175.900 -0.090 0.000 1.155 186 Y CA -0.466 57.407 58.100 -0.379 0.000 1.249 186 Y CB 0.022 37.878 38.460 -1.007 0.000 1.146 186 Y HN 0.580 nan 8.280 nan 0.000 0.524 187 D N -1.820 118.410 120.400 -0.283 0.000 2.694 187 D HA 0.105 4.746 4.640 0.002 0.000 0.260 187 D C 0.316 176.097 176.300 -0.865 0.000 1.250 187 D CA -0.821 53.009 54.000 -0.283 0.000 0.763 187 D CB 0.331 41.120 40.800 -0.017 0.000 1.311 187 D HN 0.039 nan 8.370 nan 0.000 0.420 188 L N 0.023 120.824 121.223 -0.703 0.000 2.040 188 L HA -0.299 4.042 4.340 0.002 0.000 0.228 188 L C 1.494 178.104 176.870 -0.434 0.000 1.092 188 L CA 2.398 56.875 54.840 -0.605 0.000 0.805 188 L CB -0.494 41.445 42.059 -0.200 0.000 0.905 188 L HN 0.534 nan 8.230 nan 0.000 0.443 189 D N -0.655 119.566 120.400 -0.298 0.000 2.084 189 D HA -0.146 4.495 4.640 0.002 0.000 0.196 189 D C 2.294 178.427 176.300 -0.278 0.000 0.985 189 D CA 1.817 55.684 54.000 -0.221 0.000 0.826 189 D CB -0.358 40.362 40.800 -0.133 0.000 0.978 189 D HN 0.434 nan 8.370 nan 0.000 0.456 190 S N 0.055 115.526 115.700 -0.382 0.000 2.420 190 S HA -0.221 4.250 4.470 0.002 0.000 0.237 190 S C 1.191 175.566 174.600 -0.375 0.000 1.023 190 S CA 0.463 58.389 58.200 -0.457 0.000 0.991 190 S CB -0.784 61.831 63.200 -0.976 0.000 0.792 190 S HN 0.284 nan 8.310 nan 0.000 0.488 197 G N -1.165 107.386 108.800 -0.415 0.000 2.333 197 G HA2 0.484 4.445 3.960 0.002 0.000 0.330 197 G HA3 0.484 4.445 3.960 0.002 0.000 0.330 197 G C -1.750 172.988 174.900 -0.271 0.000 1.465 197 G CA -0.590 44.119 45.100 -0.651 0.000 0.996 197 G HN 0.599 nan 8.290 nan 0.000 0.655 198 K N 0.455 120.957 120.400 0.170 0.000 2.345 198 K HA 0.328 4.649 4.320 0.002 0.000 0.255 198 K C 1.285 178.030 176.600 0.242 0.000 0.934 198 K CA -0.723 55.588 56.287 0.040 0.000 0.801 198 K CB 2.500 34.814 32.500 -0.310 0.000 1.137 198 K HN 0.702 nan 8.250 nan 0.000 0.424 199 K N 1.681 122.173 120.400 0.152 0.000 2.286 199 K HA -0.262 4.059 4.320 0.002 0.000 0.203 199 K C 1.390 178.100 176.600 0.183 0.000 1.045 199 K CA 1.602 58.015 56.287 0.210 0.000 0.935 199 K CB 0.134 32.693 32.500 0.097 0.000 0.737 199 K HN 0.620 nan 8.250 nan 0.000 0.460 200 E N 0.746 120.970 120.200 0.040 0.000 2.072 200 E HA -0.184 4.167 4.350 0.002 0.000 0.191 200 E C 1.645 178.329 176.600 0.141 0.000 0.985 200 E CA 1.048 57.460 56.400 0.021 0.000 0.801 200 E CB -0.194 29.442 29.700 -0.106 0.000 0.750 200 E HN 0.578 nan 8.360 nan 0.000 0.452 201 Y N -0.530 119.884 120.300 0.189 0.000 2.097 201 Y HA -0.279 4.272 4.550 0.002 0.000 0.282 201 Y C 2.411 178.349 175.900 0.064 0.000 1.152 201 Y CA 0.724 58.915 58.100 0.152 0.000 1.136 201 Y CB -0.426 38.201 38.460 0.277 0.000 0.975 201 Y HN 0.339 nan 8.280 nan 0.000 0.498 202 W N 1.482 122.827 121.300 0.075 0.000 2.387 202 W HA -0.218 4.443 4.660 0.001 0.000 0.272 202 W C 1.632 178.132 176.519 -0.031 0.000 1.224 202 W CA 1.842 59.114 57.345 -0.122 0.000 1.210 202 W CB -0.043 29.339 29.460 -0.130 0.000 1.125 202 W HN 0.233 nan 8.180 nan 0.000 0.572 203 E N -0.260 120.034 120.200 0.157 0.000 2.158 203 E HA -0.106 4.245 4.350 0.002 0.000 0.191 203 E C 2.298 178.898 176.600 0.001 0.000 0.982 203 E CA 1.439 57.887 56.400 0.080 0.000 0.823 203 E CB -0.215 29.541 29.700 0.093 0.000 0.766 203 E HN -0.036 nan 8.360 nan 0.000 0.468 204 S N -0.214 115.491 115.700 0.008 0.000 2.377 204 S HA 0.014 4.485 4.470 0.002 0.000 0.223 204 S C 1.952 176.484 174.600 -0.112 0.000 1.030 204 S CA 0.592 58.780 58.200 -0.019 0.000 0.970 204 S CB -0.133 63.092 63.200 0.042 0.000 0.830 204 S HN 0.238 nan 8.310 nan 0.000 0.473 205 I N 1.852 122.289 120.570 -0.222 0.000 2.264 205 I HA -0.193 3.978 4.170 0.002 0.000 0.248 205 I C 1.974 177.882 176.117 -0.349 0.000 1.111 205 I CA 1.104 62.183 61.300 -0.368 0.000 1.382 205 I CB -0.398 37.176 38.000 -0.710 0.000 1.060 205 I HN 0.244 nan 8.210 nan 0.000 0.418 206 L N 0.147 121.170 121.223 -0.334 0.000 2.093 206 L HA -0.183 4.159 4.340 0.002 0.000 0.208 206 L C 2.325 179.126 176.870 -0.114 0.000 1.085 206 L CA 1.128 55.840 54.840 -0.213 0.000 0.755 206 L CB -0.811 41.170 42.059 -0.130 0.000 0.904 206 L HN 0.352 nan 8.230 nan 0.000 0.435 207 N N -0.188 118.458 118.700 -0.090 0.000 2.058 207 N HA -0.149 4.592 4.740 0.002 0.000 0.191 207 N C 1.814 177.288 175.510 -0.060 0.000 1.037 207 N CA 1.998 55.016 53.050 -0.055 0.000 0.848 207 N CB -0.502 37.962 38.487 -0.038 0.000 1.021 207 N HN 0.273 nan 8.380 nan 0.000 0.422 208 T N 2.314 116.821 114.554 -0.078 0.000 2.635 208 T HA -0.130 4.221 4.350 0.002 0.000 0.267 208 T C 2.045 176.706 174.700 -0.066 0.000 1.040 208 T CA 0.853 62.911 62.100 -0.070 0.000 1.156 208 T CB -0.383 68.433 68.868 -0.087 0.000 0.863 208 T HN 0.021 nan 8.240 nan 0.000 0.430 209 L N 1.517 122.688 121.223 -0.086 0.000 2.043 209 L HA -0.119 4.222 4.340 0.002 0.000 0.212 209 L C 2.199 179.047 176.870 -0.037 0.000 1.075 209 L CA 1.699 56.502 54.840 -0.061 0.000 0.752 209 L CB -0.775 41.239 42.059 -0.076 0.000 0.891 209 L HN 0.260 nan 8.230 nan 0.000 0.432 210 D N -1.031 119.347 120.400 -0.038 0.000 2.310 210 D HA -0.072 4.569 4.640 0.002 0.000 0.212 210 D C 2.211 178.496 176.300 -0.025 0.000 0.965 210 D CA 0.994 54.979 54.000 -0.025 0.000 0.879 210 D CB 0.328 41.115 40.800 -0.021 0.000 0.921 210 D HN 0.395 nan 8.370 nan 0.000 0.510 211 I N 0.145 120.697 120.570 -0.030 0.000 3.462 211 I HA -0.051 4.120 4.170 0.002 0.000 0.290 211 I C 2.211 178.310 176.117 -0.031 0.000 1.236 211 I CA 0.048 61.332 61.300 -0.027 0.000 1.418 211 I CB 0.319 38.305 38.000 -0.024 0.000 1.102 211 I HN -0.102 nan 8.210 nan 0.000 0.441 212 L N 1.788 122.989 121.223 -0.036 0.000 2.034 212 L HA -0.300 4.041 4.340 0.002 0.000 0.217 212 L C 2.610 179.441 176.870 -0.065 0.000 1.077 212 L CA 2.061 56.874 54.840 -0.045 0.000 0.769 212 L CB -0.869 41.162 42.059 -0.047 0.000 0.890 212 L HN 0.378 nan 8.230 nan 0.000 0.435 213 K N 0.279 120.634 120.400 -0.074 0.000 2.362 213 K HA -0.222 4.099 4.320 0.002 0.000 0.202 213 K C 1.442 177.999 176.600 -0.070 0.000 1.045 213 K CA 1.813 58.038 56.287 -0.103 0.000 0.936 213 K CB -0.276 32.176 32.500 -0.079 0.000 0.747 213 K HN 0.483 nan 8.250 nan 0.000 0.467 214 E N 1.038 121.215 120.200 -0.038 0.000 2.230 214 E HA 0.008 4.359 4.350 0.002 0.000 0.192 214 E C 0.027 176.631 176.600 0.007 0.000 0.987 214 E CA 0.283 56.675 56.400 -0.014 0.000 0.841 214 E CB 0.203 29.897 29.700 -0.011 0.000 0.783 214 E HN 0.323 nan 8.360 nan 0.000 0.481 215 K N 1.200 121.606 120.400 0.009 0.000 2.219 215 K HA 0.106 4.427 4.320 0.002 0.000 0.258 215 K C 0.924 177.585 176.600 0.102 0.000 1.008 215 K CA -0.092 56.219 56.287 0.040 0.000 0.928 215 K CB 0.797 33.314 32.500 0.028 0.000 0.983 215 K HN -0.108 nan 8.250 nan 0.000 0.484 216 K N 1.073 121.525 120.400 0.086 0.000 2.032 216 K HA -0.167 4.154 4.320 0.002 0.000 0.209 216 K C 0.782 177.436 176.600 0.091 0.000 1.048 216 K CA 1.397 57.733 56.287 0.082 0.000 0.927 216 K CB 0.059 32.579 32.500 0.032 0.000 0.712 216 K HN 0.358 nan 8.250 nan 0.000 0.441 217 R N 1.047 121.600 120.500 0.088 0.000 2.549 217 R HA 0.088 4.429 4.340 0.002 0.000 0.291 217 R C -1.504 174.866 176.300 0.117 0.000 1.164 217 R CA -0.176 55.956 56.100 0.052 0.000 0.973 217 R CB 1.455 31.690 30.300 -0.108 0.000 1.210 217 R HN 0.092 nan 8.270 nan 0.000 0.422 218 T N -0.774 113.982 114.554 0.337 0.000 2.930 218 T HA 0.705 5.056 4.350 0.002 0.000 0.290 218 T C -0.738 173.958 174.700 -0.007 0.000 1.052 218 T CA -0.773 61.348 62.100 0.034 0.000 1.017 218 T CB 1.960 70.811 68.868 -0.027 0.000 1.137 218 T HN 0.608 nan 8.240 nan 0.000 0.511 219 C N 1.642 120.857 119.300 -0.142 0.000 3.113 219 C HA 0.667 5.128 4.460 0.002 0.000 0.376 219 C C -1.459 173.481 174.990 -0.083 0.000 1.077 219 C CA -0.816 58.122 59.018 -0.133 0.000 1.253 219 C CB -0.163 27.361 27.740 -0.359 0.000 1.637 219 C HN 1.029 nan 8.230 nan 0.000 0.535 220 I N 5.098 125.629 120.570 -0.065 0.000 2.377 220 I HA 0.531 4.702 4.170 0.002 0.000 0.293 220 I C 0.156 176.293 176.117 0.033 0.000 0.987 220 I CA -0.271 61.024 61.300 -0.009 0.000 1.185 220 I CB 1.223 39.185 38.000 -0.062 0.000 1.341 220 I HN 0.652 nan 8.210 nan 0.000 0.455 221 R N 4.637 125.227 120.500 0.151 0.000 2.445 221 R HA 0.595 4.936 4.340 0.002 0.000 0.308 221 R C -1.341 175.013 176.300 0.091 0.000 0.961 221 R CA -0.260 55.929 56.100 0.147 0.000 0.862 221 R CB 1.550 31.981 30.300 0.217 0.000 1.144 221 R HN 0.574 nan 8.270 nan 0.000 0.447 222 T N 2.889 117.467 114.554 0.039 0.000 2.841 222 T HA 0.278 4.629 4.350 0.002 0.000 0.285 222 T C -0.929 173.791 174.700 0.033 0.000 0.991 222 T CA -0.498 61.611 62.100 0.015 0.000 0.966 222 T CB 1.781 70.566 68.868 -0.139 0.000 0.962 222 T HN 0.503 nan 8.240 nan 0.000 0.438 223 T N 4.678 119.279 114.554 0.078 0.000 2.770 223 T HA 0.503 4.854 4.350 0.002 0.000 0.297 223 T C -0.161 174.613 174.700 0.124 0.000 0.997 223 T CA -0.611 61.560 62.100 0.118 0.000 0.949 223 T CB 0.067 69.028 68.868 0.156 0.000 0.941 223 T HN 0.203 nan 8.240 nan 0.000 0.457 224 L N 3.921 125.225 121.223 0.135 0.000 2.360 224 L HA 0.675 5.016 4.340 0.002 0.000 0.271 224 L C 0.008 177.007 176.870 0.215 0.000 1.057 224 L CA -0.493 54.446 54.840 0.165 0.000 0.803 224 L CB 0.733 42.873 42.059 0.134 0.000 1.207 224 L HN 0.547 nan 8.230 nan 0.000 0.445 225 I N 0.616 121.338 120.570 0.253 0.000 2.722 225 I HA 0.402 4.573 4.170 0.002 0.000 0.295 225 I C -0.264 176.041 176.117 0.314 0.000 1.161 225 I CA -0.990 60.503 61.300 0.323 0.000 1.032 225 I CB 2.002 40.224 38.000 0.370 0.000 1.244 225 I HN 0.515 nan 8.210 nan 0.000 0.421 226 R N 2.741 123.367 120.500 0.210 0.000 2.538 226 R HA 0.057 4.398 4.340 0.002 0.000 0.273 226 R C 1.276 177.454 176.300 -0.204 0.000 0.967 226 R CA 1.221 57.347 56.100 0.042 0.000 1.101 226 R CB -0.077 30.236 30.300 0.022 0.000 0.908 226 R HN 1.066 nan 8.270 nan 0.000 0.411 227 G N 1.515 110.214 108.800 -0.169 0.000 2.216 227 G HA2 -0.337 3.624 3.960 0.002 0.000 0.269 227 G HA3 -0.337 3.624 3.960 0.002 0.000 0.269 227 G C 0.240 174.965 174.900 -0.292 0.000 0.981 227 G CA 1.158 46.094 45.100 -0.273 0.000 0.658 227 G HN 0.694 nan 8.290 nan 0.000 0.539 228 Y N -1.012 119.345 120.300 0.094 0.000 2.472 228 Y HA 0.274 4.824 4.550 0.001 0.000 0.288 228 Y C 2.427 178.423 175.900 0.160 0.000 1.154 228 Y CA 1.136 59.291 58.100 0.091 0.000 1.238 228 Y CB -0.123 38.372 38.460 0.059 0.000 1.287 228 Y HN 0.327 nan 8.280 nan 0.000 0.524 229 N N -0.607 118.312 118.700 0.366 0.000 2.257 229 N HA -0.013 4.728 4.740 0.002 0.000 0.200 229 N C 0.315 176.063 175.510 0.398 0.000 1.163 229 N CA 0.425 53.735 53.050 0.433 0.000 0.891 229 N CB 0.339 39.054 38.487 0.379 0.000 1.067 229 N HN 0.147 nan 8.380 nan 0.000 0.497 230 D N 1.642 122.194 120.400 0.252 0.000 2.248 230 D HA -0.234 4.407 4.640 0.002 0.000 0.191 230 D C 0.749 177.158 176.300 0.182 0.000 1.013 230 D CA 1.225 55.332 54.000 0.179 0.000 0.883 230 D CB -0.215 40.651 40.800 0.108 0.000 0.915 230 D HN 0.147 nan 8.370 nan 0.000 0.448 231 D N 0.046 120.554 120.400 0.181 0.000 2.738 231 D HA -0.058 4.583 4.640 0.002 0.000 0.226 231 D C 1.299 177.694 176.300 0.158 0.000 1.070 231 D CA -0.123 53.931 54.000 0.090 0.000 1.153 231 D CB -0.254 40.524 40.800 -0.037 0.000 1.141 231 D HN 0.089 nan 8.370 nan 0.000 0.459 232 I N 1.676 122.381 120.570 0.225 0.000 2.185 232 I HA -0.330 3.841 4.170 0.002 0.000 0.246 232 I C 2.014 178.293 176.117 0.271 0.000 1.088 232 I CA 1.481 62.960 61.300 0.298 0.000 1.347 232 I CB 0.014 38.110 38.000 0.159 0.000 1.041 232 I HN 0.352 nan 8.210 nan 0.000 0.415 233 L N 0.053 121.341 121.223 0.109 0.000 2.551 233 L HA -0.178 4.163 4.340 0.002 0.000 0.230 233 L C 2.128 178.964 176.870 -0.058 0.000 1.163 233 L CA 0.690 55.556 54.840 0.044 0.000 0.826 233 L CB -0.988 41.078 42.059 0.011 0.000 0.943 233 L HN 0.225 nan 8.230 nan 0.000 0.452 234 K N -0.104 120.189 120.400 -0.179 0.000 2.288 234 K HA -0.032 4.289 4.320 0.002 0.000 0.201 234 K C 1.749 178.076 176.600 -0.456 0.000 1.048 234 K CA 1.094 57.060 56.287 -0.535 0.000 0.956 234 K CB -0.108 31.574 32.500 -1.364 0.000 0.746 234 K HN 0.270 nan 8.250 nan 0.000 0.461 235 F N 0.211 119.977 119.950 -0.308 0.000 2.569 235 F HA -0.049 4.480 4.527 0.003 0.000 0.295 235 F C 2.150 177.585 175.800 -0.609 0.000 1.115 235 F CA 0.036 57.712 58.000 -0.540 0.000 1.450 235 F CB -0.720 37.647 39.000 -1.055 0.000 1.107 235 F HN -0.314 nan 8.300 nan 0.000 0.563 236 V N 0.498 120.345 119.914 -0.112 0.000 2.313 236 V HA -0.369 3.752 4.120 0.002 0.000 0.253 236 V C 2.231 178.372 176.094 0.078 0.000 1.070 236 V CA 2.214 64.554 62.300 0.066 0.000 1.057 236 V CB -0.666 31.216 31.823 0.098 0.000 0.653 236 V HN 0.387 nan 8.190 nan 0.000 0.450 237 E N -0.245 119.964 120.200 0.015 0.000 2.058 237 E HA -0.208 4.143 4.350 0.002 0.000 0.194 237 E C 2.227 178.870 176.600 0.071 0.000 0.997 237 E CA 1.515 57.939 56.400 0.040 0.000 0.801 237 E CB -0.210 29.499 29.700 0.015 0.000 0.746 237 E HN 0.551 nan 8.360 nan 0.000 0.450 238 L N -0.221 121.031 121.223 0.047 0.000 2.023 238 L HA -0.146 4.195 4.340 0.002 0.000 0.205 238 L C 2.465 179.459 176.870 0.206 0.000 1.073 238 L CA 1.135 56.032 54.840 0.095 0.000 0.745 238 L CB -0.702 41.409 42.059 0.087 0.000 0.900 238 L HN 0.212 nan 8.230 nan 0.000 0.435 239 Y N 0.309 120.686 120.300 0.127 0.000 2.139 239 Y HA -0.291 4.260 4.550 0.002 0.000 0.282 239 Y C 2.829 178.887 175.900 0.264 0.000 1.179 239 Y CA 0.458 58.602 58.100 0.072 0.000 1.161 239 Y CB -0.087 38.347 38.460 -0.043 0.000 0.970 239 Y HN 0.251 nan 8.280 nan 0.000 0.511 240 E N 0.140 120.582 120.200 0.404 0.000 2.107 240 E HA -0.166 4.185 4.350 0.002 0.000 0.191 240 E C 2.068 178.765 176.600 0.161 0.000 0.982 240 E CA 0.606 57.169 56.400 0.271 0.000 0.809 240 E CB -0.316 29.487 29.700 0.172 0.000 0.756 240 E HN 0.460 nan 8.360 nan 0.000 0.459 241 R N 0.737 121.319 120.500 0.138 0.000 2.062 241 R HA -0.077 4.264 4.340 0.002 0.000 0.231 241 R C 2.295 178.637 176.300 0.071 0.000 1.136 241 R CA 1.401 57.550 56.100 0.081 0.000 0.948 241 R CB -0.215 30.125 30.300 0.066 0.000 0.845 241 R HN 0.119 nan 8.270 nan 0.000 0.430 242 A N 0.896 123.775 122.820 0.099 0.000 1.883 242 A HA -0.225 4.096 4.320 0.002 0.000 0.217 242 A C 0.835 178.450 177.584 0.051 0.000 1.186 242 A CA 1.796 53.873 52.037 0.066 0.000 0.624 242 A CB -0.544 18.509 19.000 0.089 0.000 0.822 242 A HN 0.685 nan 8.150 nan 0.000 0.444 243 D N -1.753 118.723 120.400 0.126 0.000 2.699 243 D HA -0.117 4.524 4.640 0.002 0.000 0.239 243 D C 0.177 176.458 176.300 -0.033 0.000 1.136 243 D CA 0.704 54.742 54.000 0.063 0.000 0.668 243 D CB -1.925 38.861 40.800 -0.023 0.000 1.060 243 D HN 0.931 nan 8.370 nan 0.000 0.429 244 V N -2.398 117.552 119.914 0.060 0.000 3.385 244 V HA 0.359 4.480 4.120 0.002 0.000 0.301 244 V C 1.924 177.931 176.094 -0.146 0.000 1.082 244 V CA -0.077 62.157 62.300 -0.110 0.000 1.085 244 V CB 1.098 32.888 31.823 -0.055 0.000 1.152 244 V HN 0.203 nan 8.190 nan 0.000 0.465 245 H N 0.696 119.687 119.070 -0.132 0.000 2.333 245 H HA 0.213 4.770 4.556 0.002 0.000 0.302 245 H C 0.177 175.111 175.328 -0.655 0.000 1.075 245 H CA 1.753 57.534 56.048 -0.446 0.000 1.348 245 H CB -0.016 29.438 29.762 -0.513 0.000 1.393 245 H HN 0.628 nan 8.280 nan 0.000 0.509 246 F N -0.384 119.642 119.950 0.127 0.000 2.603 246 F HA 0.462 4.990 4.527 0.003 0.000 0.317 246 F C -0.143 175.586 175.800 -0.118 0.000 1.066 246 F CA -1.038 56.988 58.000 0.043 0.000 0.941 246 F CB 2.162 41.177 39.000 0.026 0.000 1.291 246 F HN -0.240 nan 8.300 nan 0.000 0.472 247 I N 1.274 121.859 120.570 0.026 0.000 2.509 247 I HA 0.326 4.497 4.170 0.002 0.000 0.293 247 I C -0.855 175.214 176.117 -0.080 0.000 1.020 247 I CA -0.678 60.467 61.300 -0.258 0.000 1.088 247 I CB 1.833 39.462 38.000 -0.617 0.000 1.267 247 I HN 0.673 nan 8.210 nan 0.000 0.430 248 E N 6.004 126.181 120.200 -0.037 0.000 2.182 248 E HA 0.482 4.833 4.350 0.002 0.000 0.258 248 E C -1.270 175.335 176.600 0.007 0.000 0.879 248 E CA -0.507 55.929 56.400 0.059 0.000 0.754 248 E CB 1.827 31.663 29.700 0.226 0.000 1.162 248 E HN 0.424 nan 8.360 nan 0.000 0.419 249 L N 4.103 125.322 121.223 -0.007 0.000 2.264 249 L HA 0.463 4.804 4.340 0.002 0.000 0.289 249 L C -0.016 176.871 176.870 0.028 0.000 1.044 249 L CA -0.299 54.536 54.840 -0.009 0.000 0.807 249 L CB 1.009 43.057 42.059 -0.019 0.000 1.192 249 L HN 0.285 nan 8.230 nan 0.000 0.425 250 K N 1.986 122.410 120.400 0.039 0.000 2.371 250 K HA 0.354 4.675 4.320 0.002 0.000 0.251 250 K C -0.764 175.894 176.600 0.097 0.000 0.934 250 K CA -0.500 55.819 56.287 0.053 0.000 0.798 250 K CB 2.261 34.781 32.500 0.034 0.000 1.204 250 K HN 0.458 nan 8.250 nan 0.000 0.427 251 S N 3.255 119.018 115.700 0.105 0.000 2.448 251 S HA 0.084 4.555 4.470 0.002 0.000 0.279 251 S C -0.625 174.068 174.600 0.155 0.000 1.195 251 S CA -0.523 57.757 58.200 0.133 0.000 1.051 251 S CB -0.032 63.238 63.200 0.117 0.000 0.948 251 S HN 0.496 nan 8.310 nan 0.000 0.493 252 Y N 6.216 126.564 120.300 0.081 0.000 2.610 252 Y HA 0.411 4.963 4.550 0.003 0.000 0.332 252 Y C 0.016 175.961 175.900 0.076 0.000 1.201 252 Y CA 0.430 58.577 58.100 0.077 0.000 1.465 252 Y CB 0.255 38.763 38.460 0.080 0.000 1.283 252 Y HN 0.739 nan 8.280 nan 0.000 0.563 267 M N 1.918 121.576 119.600 0.097 0.000 2.252 267 M HA 0.233 4.714 4.480 0.002 0.000 0.348 267 M C 0.466 176.826 176.300 0.100 0.000 1.334 267 M CA 0.222 55.590 55.300 0.114 0.000 1.071 267 M CB 0.551 33.192 32.600 0.067 0.000 1.763 267 M HN -0.161 nan 8.290 nan 0.000 0.452 268 L N 2.955 124.249 121.223 0.119 0.000 2.581 268 L HA -0.115 4.226 4.340 0.002 0.000 0.299 268 L C 0.546 177.473 176.870 0.096 0.000 1.261 268 L CA 0.709 55.611 54.840 0.103 0.000 0.866 268 L CB -0.291 41.836 42.059 0.112 0.000 1.113 268 L HN 0.762 nan 8.230 nan 0.000 0.514 269 Q N 0.089 119.942 119.800 0.089 0.000 2.204 269 Q HA 0.132 4.473 4.340 0.002 0.000 0.254 269 Q C 0.546 176.628 176.000 0.136 0.000 0.981 269 Q CA -0.748 55.117 55.803 0.103 0.000 0.897 269 Q CB 1.422 30.211 28.738 0.084 0.000 1.273 269 Q HN 0.424 nan 8.270 nan 0.000 0.464 270 H N 1.984 121.079 119.070 0.042 0.000 2.289 270 H HA -0.230 4.327 4.556 0.002 0.000 0.294 270 H C 1.600 176.951 175.328 0.038 0.000 1.095 270 H CA 2.673 58.745 56.048 0.041 0.000 1.256 270 H CB 0.096 29.883 29.762 0.041 0.000 1.359 270 H HN 0.876 nan 8.280 nan 0.000 0.487 271 D N 0.146 120.559 120.400 0.021 0.000 2.182 271 D HA -0.187 4.454 4.640 0.002 0.000 0.201 271 D C 1.630 177.906 176.300 -0.041 0.000 0.986 271 D CA 1.555 55.527 54.000 -0.047 0.000 0.847 271 D CB -0.364 40.443 40.800 0.011 0.000 0.942 271 D HN 0.636 nan 8.370 nan 0.000 0.467 272 E N -0.257 119.944 120.200 0.002 0.000 2.152 272 E HA -0.068 4.283 4.350 0.002 0.000 0.192 272 E C 2.286 178.887 176.600 0.002 0.000 0.983 272 E CA 0.224 56.632 56.400 0.014 0.000 0.818 272 E CB 0.183 29.908 29.700 0.041 0.000 0.758 272 E HN 0.324 nan 8.360 nan 0.000 0.467 273 I N 0.936 121.498 120.570 -0.013 0.000 2.286 273 I HA -0.210 3.961 4.170 0.002 0.000 0.245 273 I C 2.301 178.372 176.117 -0.077 0.000 1.104 273 I CA 1.165 62.454 61.300 -0.018 0.000 1.397 273 I CB -0.861 37.152 38.000 0.022 0.000 1.072 273 I HN 0.177 nan 8.210 nan 0.000 0.417 274 L N 0.345 121.465 121.223 -0.171 0.000 2.027 274 L HA -0.212 4.129 4.340 0.002 0.000 0.206 274 L C 2.592 179.419 176.870 -0.071 0.000 1.074 274 L CA 1.410 56.153 54.840 -0.162 0.000 0.745 274 L CB -0.547 41.372 42.059 -0.233 0.000 0.898 274 L HN 0.172 nan 8.230 nan 0.000 0.433 275 K N 0.198 120.569 120.400 -0.049 0.000 2.009 275 K HA -0.181 4.140 4.320 0.002 0.000 0.210 275 K C 2.093 178.693 176.600 0.001 0.000 1.049 275 K CA 1.339 57.616 56.287 -0.016 0.000 0.929 275 K CB -0.293 32.204 32.500 -0.005 0.000 0.714 275 K HN 0.187 nan 8.250 nan 0.000 0.440 276 L N 0.414 121.642 121.223 0.008 0.000 2.079 276 L HA -0.215 4.126 4.340 0.002 0.000 0.210 276 L C 2.513 179.400 176.870 0.028 0.000 1.081 276 L CA 1.164 56.021 54.840 0.028 0.000 0.752 276 L CB -0.531 41.550 42.059 0.037 0.000 0.896 276 L HN 0.245 nan 8.230 nan 0.000 0.433 277 A N -0.651 122.172 122.820 0.006 0.000 1.969 277 A HA -0.157 4.164 4.320 0.002 0.000 0.218 277 A C 2.330 179.924 177.584 0.016 0.000 1.169 277 A CA 1.263 53.303 52.037 0.005 0.000 0.635 277 A CB -0.218 18.769 19.000 -0.021 0.000 0.810 277 A HN 0.160 nan 8.150 nan 0.000 0.445 278 K N -0.404 120.001 120.400 0.009 0.000 2.025 278 K HA -0.019 4.302 4.320 0.002 0.000 0.207 278 K C 2.039 178.657 176.600 0.030 0.000 1.049 278 K CA 1.537 57.833 56.287 0.014 0.000 0.933 278 K CB -0.576 31.927 32.500 0.005 0.000 0.714 278 K HN 0.593 nan 8.250 nan 0.000 0.438 279 M N 0.681 120.302 119.600 0.034 0.000 2.082 279 M HA -0.198 4.283 4.480 0.002 0.000 0.258 279 M C 2.333 178.673 176.300 0.066 0.000 1.069 279 M CA 1.456 56.783 55.300 0.045 0.000 1.102 279 M CB -0.423 32.205 32.600 0.046 0.000 1.336 279 M HN 0.102 nan 8.290 nan 0.000 0.404 280 L N 0.257 121.530 121.223 0.083 0.000 2.012 280 L HA -0.281 4.060 4.340 0.002 0.000 0.210 280 L C 2.249 179.190 176.870 0.120 0.000 1.073 280 L CA 1.839 56.755 54.840 0.125 0.000 0.748 280 L CB -0.582 41.559 42.059 0.135 0.000 0.891 280 L HN 0.366 nan 8.230 nan 0.000 0.431 281 D N 0.140 120.591 120.400 0.085 0.000 2.182 281 D HA -0.232 4.409 4.640 0.002 0.000 0.201 281 D C 1.666 178.001 176.300 0.058 0.000 0.986 281 D CA 1.409 55.452 54.000 0.072 0.000 0.847 281 D CB 0.097 40.924 40.800 0.044 0.000 0.942 281 D HN 0.498 nan 8.370 nan 0.000 0.467 282 E N -0.892 119.339 120.200 0.051 0.000 2.479 282 E HA 0.100 4.451 4.350 0.002 0.000 0.193 282 E C 0.513 177.140 176.600 0.045 0.000 1.049 282 E CA -0.036 56.388 56.400 0.039 0.000 0.870 282 E CB 0.297 30.014 29.700 0.029 0.000 0.944 282 E HN 0.202 nan 8.360 nan 0.000 0.492 283 N N 0.305 119.044 118.700 0.066 0.000 2.240 283 N HA 0.057 4.798 4.740 0.002 0.000 0.240 283 N C -0.542 175.025 175.510 0.095 0.000 1.277 283 N CA 0.220 53.311 53.050 0.068 0.000 0.873 283 N CB 1.318 39.844 38.487 0.065 0.000 1.222 283 N HN 0.060 nan 8.380 nan 0.000 0.507 284 S N -1.870 113.896 115.700 0.110 0.000 2.757 284 S HA 0.383 4.854 4.470 0.002 0.000 0.285 284 S C 0.427 175.072 174.600 0.075 0.000 1.196 284 S CA -0.431 57.856 58.200 0.145 0.000 0.856 284 S CB 1.141 64.520 63.200 0.299 0.000 1.212 284 S HN -0.139 nan 8.310 nan 0.000 0.516 285 S N -0.589 115.116 115.700 0.008 0.000 2.501 285 S HA 0.238 4.709 4.470 0.002 0.000 0.220 285 S C -0.446 173.999 174.600 -0.257 0.000 0.997 285 S CA 0.220 58.312 58.200 -0.181 0.000 0.919 285 S CB -0.505 62.492 63.200 -0.339 0.000 0.778 285 S HN 0.571 nan 8.310 nan 0.000 0.523 286 Y N 2.933 123.229 120.300 -0.007 0.000 2.393 286 Y HA 0.344 4.895 4.550 0.001 0.000 0.338 286 Y C 0.527 176.417 175.900 -0.017 0.000 1.029 286 Y CA -0.498 57.583 58.100 -0.031 0.000 1.239 286 Y CB 0.423 38.847 38.460 -0.059 0.000 1.170 286 Y HN -0.199 nan 8.280 nan 0.000 0.515 287 K N 3.404 123.857 120.400 0.087 0.000 2.156 287 K HA 0.348 4.669 4.320 0.002 0.000 0.254 287 K C -0.905 175.722 176.600 0.045 0.000 0.950 287 K CA -1.263 55.055 56.287 0.051 0.000 0.849 287 K CB 2.274 34.783 32.500 0.015 0.000 1.100 287 K HN 0.527 nan 8.250 nan 0.000 0.434 288 L N 4.022 125.258 121.223 0.022 0.000 2.418 288 L HA 0.141 4.482 4.340 0.002 0.000 0.274 288 L C 0.765 177.622 176.870 -0.021 0.000 1.135 288 L CA 0.574 55.410 54.840 -0.006 0.000 0.870 288 L CB -0.204 41.849 42.059 -0.011 0.000 1.154 288 L HN 0.762 nan 8.230 nan 0.000 0.462 289 I N -0.289 120.248 120.570 -0.055 0.000 4.526 289 I HA 0.539 4.710 4.170 0.002 0.000 0.330 289 I C -0.077 175.967 176.117 -0.121 0.000 1.323 289 I CA -0.091 61.169 61.300 -0.066 0.000 1.218 289 I CB 0.627 38.602 38.000 -0.041 0.000 1.233 289 I HN 0.447 nan 8.210 nan 0.000 0.430 290 D N 0.839 121.125 120.400 -0.191 0.000 2.725 290 D HA 0.326 4.967 4.640 0.002 0.000 0.292 290 D C -2.083 174.153 176.300 -0.108 0.000 1.288 290 D CA 0.023 53.909 54.000 -0.190 0.000 0.784 290 D CB 2.503 43.071 40.800 -0.387 0.000 1.308 290 D HN 0.400 nan 8.370 nan 0.000 0.429 291 D N -1.265 119.241 120.400 0.176 0.000 2.755 291 D HA 0.334 4.975 4.640 0.002 0.000 0.277 291 D C -1.593 174.950 176.300 0.406 0.000 1.261 291 D CA -0.358 53.869 54.000 0.378 0.000 0.759 291 D CB 1.212 42.168 40.800 0.260 0.000 1.279 291 D HN 0.137 nan 8.370 nan 0.000 0.420 292 S N -0.051 115.808 115.700 0.264 0.000 2.750 292 S HA 0.123 4.594 4.470 0.002 0.000 0.276 292 S C 0.542 174.963 174.600 -0.299 0.000 1.165 292 S CA -0.502 57.680 58.200 -0.030 0.000 1.047 292 S CB 1.527 64.602 63.200 -0.208 0.000 1.056 292 S HN 0.500 nan 8.310 nan 0.000 0.481 293 E N 3.466 123.369 120.200 -0.495 0.000 2.038 293 E HA -0.185 4.166 4.350 0.002 0.000 0.195 293 E C 0.670 177.061 176.600 -0.347 0.000 1.000 293 E CA 1.810 57.702 56.400 -0.848 0.000 0.803 293 E CB -0.149 29.321 29.700 -0.383 0.000 0.750 293 E HN 0.812 nan 8.360 nan 0.000 0.448 294 D N -0.050 120.280 120.400 -0.117 0.000 2.203 294 D HA -0.128 4.513 4.640 0.002 0.000 0.199 294 D C 1.533 177.962 176.300 0.214 0.000 0.997 294 D CA 1.324 55.385 54.000 0.102 0.000 0.863 294 D CB -0.063 40.882 40.800 0.241 0.000 0.928 294 D HN 0.100 nan 8.370 nan 0.000 0.458 295 S N -0.854 114.869 115.700 0.037 0.000 2.559 295 S HA 0.129 4.600 4.470 0.002 0.000 0.226 295 S C 0.093 174.687 174.600 -0.010 0.000 1.000 295 S CA -0.456 57.781 58.200 0.061 0.000 0.948 295 S CB 0.915 64.024 63.200 -0.151 0.000 0.870 295 S HN 0.184 nan 8.310 nan 0.000 0.497 296 R N 0.874 121.344 120.500 -0.049 0.000 3.146 296 R HA -0.127 4.214 4.340 0.002 0.000 0.250 296 R C -1.007 175.360 176.300 0.112 0.000 0.912 296 R CA 0.210 56.364 56.100 0.089 0.000 0.633 296 R CB -1.903 28.465 30.300 0.112 0.000 1.180 296 R HN 0.268 nan 8.270 nan 0.000 0.464 297 V N -0.250 119.726 119.914 0.103 0.000 2.932 297 V HA 0.833 4.954 4.120 0.002 0.000 0.307 297 V C -1.104 175.129 176.094 0.232 0.000 1.147 297 V CA -0.052 62.284 62.300 0.061 0.000 0.951 297 V CB 2.228 33.916 31.823 -0.226 0.000 1.031 297 V HN 0.439 nan 8.190 nan 0.000 0.426 298 A N 6.274 129.191 122.820 0.161 0.000 2.350 298 A HA 0.864 5.185 4.320 0.002 0.000 0.324 298 A C -1.244 176.332 177.584 -0.012 0.000 1.118 298 A CA -0.653 51.444 52.037 0.100 0.000 0.783 298 A CB 1.597 20.605 19.000 0.014 0.000 1.236 298 A HN 1.026 nan 8.150 nan 0.000 0.457 299 L N 2.838 123.912 121.223 -0.247 0.000 2.296 299 L HA 0.591 4.932 4.340 0.002 0.000 0.286 299 L C -1.611 175.153 176.870 -0.176 0.000 1.023 299 L CA -0.729 53.881 54.840 -0.385 0.000 0.812 299 L CB 1.214 42.620 42.059 -1.088 0.000 1.223 299 L HN 0.701 nan 8.230 nan 0.000 0.421 300 L N 4.255 125.459 121.223 -0.032 0.000 2.330 300 L HA 0.513 4.854 4.340 0.002 0.000 0.271 300 L C -0.303 176.709 176.870 0.236 0.000 1.013 300 L CA -0.163 54.716 54.840 0.065 0.000 0.816 300 L CB 1.741 43.827 42.059 0.044 0.000 1.287 300 L HN 0.529 nan 8.230 nan 0.000 0.435 301 Q N 1.745 121.671 119.800 0.210 0.000 2.340 301 Q HA 0.294 4.635 4.340 0.002 0.000 0.268 301 Q C -0.819 175.174 176.000 -0.012 0.000 1.031 301 Q CA -0.813 55.081 55.803 0.152 0.000 0.804 301 Q CB 1.556 30.391 28.738 0.161 0.000 1.286 301 Q HN 0.587 nan 8.270 nan 0.000 0.448 302 N N 3.160 121.761 118.700 -0.165 0.000 2.423 302 N HA -0.114 4.627 4.740 0.002 0.000 0.275 302 N C 0.562 175.894 175.510 -0.297 0.000 1.283 302 N CA 0.639 53.419 53.050 -0.448 0.000 0.932 302 N CB 0.920 39.143 38.487 -0.440 0.000 1.185 302 N HN 0.869 nan 8.380 nan 0.000 0.483 303 E N 3.375 123.411 120.200 -0.273 0.000 2.331 303 E HA -0.201 4.150 4.350 0.002 0.000 0.199 303 E C 0.141 176.651 176.600 -0.150 0.000 1.008 303 E CA 0.933 57.234 56.400 -0.164 0.000 0.843 303 E CB 0.275 29.893 29.700 -0.136 0.000 0.761 303 E HN 0.560 nan 8.360 nan 0.000 0.507 304 N N 0.175 118.760 118.700 -0.193 0.000 2.415 304 N HA 0.031 4.772 4.740 0.002 0.000 0.174 304 N C 0.163 175.600 175.510 -0.120 0.000 1.048 304 N CA 0.409 53.372 53.050 -0.144 0.000 0.895 304 N CB 0.414 38.809 38.487 -0.154 0.000 1.036 304 N HN 0.068 nan 8.380 nan 0.000 0.449 305 R N 1.090 121.505 120.500 -0.142 0.000 2.835 305 R HA 0.262 4.603 4.340 0.002 0.000 0.290 305 R C -0.686 175.570 176.300 -0.073 0.000 1.410 305 R CA -0.254 55.800 56.100 -0.076 0.000 1.590 305 R CB 0.810 31.062 30.300 -0.080 0.000 1.288 305 R HN -0.113 nan 8.270 nan 0.000 0.637 306 K N 2.807 123.156 120.400 -0.086 0.000 2.315 306 K HA 0.203 4.524 4.320 0.002 0.000 0.291 306 K C 0.309 176.873 176.600 -0.060 0.000 1.074 306 K CA 0.178 56.412 56.287 -0.088 0.000 0.936 306 K CB 0.422 32.891 32.500 -0.052 0.000 1.049 306 K HN 0.407 nan 8.250 nan 0.000 0.471 307 I N -0.871 119.648 120.570 -0.086 0.000 2.797 307 I HA 0.383 4.554 4.170 0.002 0.000 0.307 307 I C -0.211 175.992 176.117 0.143 0.000 1.033 307 I CA -1.252 60.032 61.300 -0.026 0.000 1.071 307 I CB 1.589 39.498 38.000 -0.152 0.000 1.255 307 I HN 0.270 nan 8.210 nan 0.000 0.445 308 N N 5.031 123.808 118.700 0.127 0.000 2.475 308 N HA 0.214 4.955 4.740 0.002 0.000 0.267 308 N C -1.553 174.099 175.510 0.237 0.000 1.169 308 N CA -2.053 51.091 53.050 0.156 0.000 0.947 308 N CB 0.954 39.490 38.487 0.082 0.000 1.061 308 N HN 0.505 nan 8.380 nan 0.000 0.466 309 P HA -0.076 nan 4.420 nan 0.000 0.223 309 P C -0.309 177.094 177.300 0.171 0.000 1.151 309 P CA 0.844 63.968 63.100 0.039 0.000 0.787 309 P CB 0.316 31.837 31.700 -0.299 0.000 0.788 310 K N 0.879 121.345 120.400 0.111 0.000 2.368 310 K HA 0.232 4.553 4.320 0.002 0.000 0.282 310 K C 0.846 177.507 176.600 0.101 0.000 1.035 310 K CA -0.192 56.157 56.287 0.104 0.000 0.973 310 K CB 0.349 32.881 32.500 0.054 0.000 0.957 310 K HN 0.166 nan 8.250 nan 0.000 0.474 311 L N 0.000 121.283 121.223 0.101 0.000 2.949 311 L HA 0.000 4.341 4.340 0.002 0.000 0.249 311 L CA 0.000 54.881 54.840 0.069 0.000 0.813 311 L CB 0.000 42.098 42.059 0.065 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502