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 2iov_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTTVF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMNYEDGGIC DATA SEQUENCE NATNDITLDG DCYIYEIRFD GVNFPANGPV MQKRTVKWEP STEKLYVRDG DATA SEQUENCE VLKGDVNMAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHFV DHHIEIKSHD DATA SEQUENCE KDYSNVNLHE HAEAHSELP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.646 174.600 0.077 0.000 1.055 2 S CA 0.000 58.248 58.200 0.081 0.000 1.107 2 S CB 0.000 63.231 63.200 0.052 0.000 0.593 3 V N 1.383 121.343 119.914 0.077 0.000 3.217 3 V HA 0.444 4.564 4.120 0.000 0.000 0.264 3 V C 0.547 176.651 176.094 0.017 0.000 1.135 3 V CA 0.200 62.528 62.300 0.047 0.000 1.142 3 V CB -0.615 31.248 31.823 0.066 0.000 0.754 3 V HN 0.463 nan 8.190 nan 0.000 0.484 4 I N 2.713 123.331 120.570 0.079 0.000 2.312 4 I HA 0.493 4.663 4.170 0.000 0.000 0.291 4 I C 0.138 176.371 176.117 0.193 0.000 1.031 4 I CA -0.178 61.157 61.300 0.060 0.000 1.293 4 I CB 0.811 38.845 38.000 0.056 0.000 1.403 4 I HN 0.276 nan 8.210 nan 0.000 0.484 5 K N 7.575 128.047 120.400 0.120 0.000 2.166 5 K HA 0.447 4.767 4.320 0.000 0.000 0.245 5 K C -1.820 174.958 176.600 0.297 0.000 0.967 5 K CA -1.769 54.642 56.287 0.206 0.000 0.863 5 K CB 1.059 33.616 32.500 0.095 0.000 1.107 5 K HN 0.090 nan 8.250 nan 0.000 0.436 6 P HA -0.091 nan 4.420 nan 0.000 0.219 6 P C -0.573 176.867 177.300 0.234 0.000 1.146 6 P CA 1.389 64.711 63.100 0.370 0.000 0.808 6 P CB 0.371 32.220 31.700 0.249 0.000 0.779 7 D N -0.465 120.038 120.400 0.171 0.000 2.696 7 D HA 0.378 5.019 4.640 0.000 0.000 0.251 7 D C -0.100 176.278 176.300 0.129 0.000 1.188 7 D CA -0.093 53.996 54.000 0.149 0.000 0.876 7 D CB 1.730 42.597 40.800 0.111 0.000 1.334 7 D HN -0.031 nan 8.370 nan 0.000 0.540 8 M N 1.107 120.817 119.600 0.183 0.000 2.593 8 M HA 0.367 4.848 4.480 0.000 0.000 0.290 8 M C -0.329 176.089 176.300 0.196 0.000 1.244 8 M CA -0.818 54.573 55.300 0.152 0.000 0.857 8 M CB 3.107 35.792 32.600 0.141 0.000 1.738 8 M HN -0.106 nan 8.290 nan 0.000 0.461 9 K N 1.039 121.505 120.400 0.110 0.000 2.132 9 K HA 0.820 5.141 4.320 0.000 0.000 0.241 9 K C -1.083 175.613 176.600 0.160 0.000 1.000 9 K CA -0.498 55.846 56.287 0.096 0.000 0.911 9 K CB 1.413 33.930 32.500 0.028 0.000 1.093 9 K HN 0.487 nan 8.250 nan 0.000 0.460 10 I N 1.105 121.716 120.570 0.070 0.000 2.569 10 I HA 0.282 4.452 4.170 0.000 0.000 0.290 10 I C -0.830 175.217 176.117 -0.116 0.000 1.088 10 I CA -0.882 60.408 61.300 -0.017 0.000 1.047 10 I CB 1.938 39.892 38.000 -0.076 0.000 1.237 10 I HN 0.369 nan 8.210 nan 0.000 0.421 11 K N 7.290 127.585 120.400 -0.175 0.000 2.378 11 K HA 0.780 5.100 4.320 0.000 0.000 0.252 11 K C -1.978 174.510 176.600 -0.186 0.000 0.931 11 K CA -0.518 55.691 56.287 -0.130 0.000 0.794 11 K CB 2.400 34.870 32.500 -0.050 0.000 1.181 11 K HN 0.624 nan 8.250 nan 0.000 0.425 12 L N 0.352 121.519 121.223 -0.093 0.000 2.424 12 L HA 0.705 5.046 4.340 0.000 0.000 0.258 12 L C -1.224 175.702 176.870 0.094 0.000 0.995 12 L CA -0.833 54.021 54.840 0.023 0.000 0.821 12 L CB 2.049 44.169 42.059 0.102 0.000 1.383 12 L HN 0.706 nan 8.230 nan 0.000 0.410 13 R N 2.646 123.233 120.500 0.144 0.000 2.538 13 R HA 0.733 5.074 4.340 0.000 0.000 0.292 13 R C -1.654 174.747 176.300 0.168 0.000 1.008 13 R CA -0.692 55.489 56.100 0.136 0.000 0.896 13 R CB 1.799 32.147 30.300 0.080 0.000 1.187 13 R HN 1.007 nan 8.270 nan 0.000 0.440 14 M N 3.778 123.502 119.600 0.207 0.000 2.227 14 M HA 0.388 4.868 4.480 0.000 0.000 0.335 14 M C -1.307 175.000 176.300 0.012 0.000 1.053 14 M CA -0.291 55.100 55.300 0.153 0.000 0.973 14 M CB 1.663 34.433 32.600 0.282 0.000 1.623 14 M HN 0.636 nan 8.290 nan 0.000 0.434 15 E N 2.923 123.076 120.200 -0.079 0.000 2.183 15 E HA 0.782 5.132 4.350 0.000 0.000 0.271 15 E C -0.510 175.895 176.600 -0.324 0.000 0.919 15 E CA -0.641 55.638 56.400 -0.202 0.000 0.781 15 E CB 2.311 31.944 29.700 -0.113 0.000 1.140 15 E HN 0.934 nan 8.360 nan 0.000 0.402 16 G N 0.689 109.101 108.800 -0.647 0.000 2.606 16 G HA2 0.725 4.685 3.960 0.000 0.000 0.300 16 G HA3 0.725 4.685 3.960 0.000 0.000 0.300 16 G C -1.780 172.842 174.900 -0.463 0.000 1.360 16 G CA -0.242 44.513 45.100 -0.575 0.000 0.783 16 G HN 0.582 nan 8.290 nan 0.000 0.484 17 A N -1.242 121.597 122.820 0.032 0.000 2.574 17 A HA 0.792 5.112 4.320 0.000 0.000 0.297 17 A C -1.612 176.193 177.584 0.369 0.000 1.062 17 A CA -0.515 51.684 52.037 0.269 0.000 0.686 17 A CB 1.969 21.037 19.000 0.113 0.000 1.285 17 A HN 1.559 nan 8.150 nan 0.000 0.403 18 V N 2.378 122.476 119.914 0.307 0.000 2.483 18 V HA 0.383 4.503 4.120 0.000 0.000 0.297 18 V C -0.127 176.079 176.094 0.187 0.000 1.027 18 V CA -0.624 61.736 62.300 0.099 0.000 0.855 18 V CB 1.413 32.939 31.823 -0.495 0.000 0.995 18 V HN 0.997 nan 8.190 nan 0.000 0.424 19 N N 3.839 122.648 118.700 0.182 0.000 2.710 19 N HA -0.222 4.518 4.740 0.000 0.000 0.249 19 N C 1.169 176.733 175.510 0.090 0.000 1.059 19 N CA 1.877 55.031 53.050 0.172 0.000 0.720 19 N CB -1.089 37.543 38.487 0.240 0.000 0.983 19 N HN 1.563 nan 8.380 nan 0.000 0.544 20 G N -2.196 106.621 108.800 0.028 0.000 2.176 20 G HA2 -0.332 3.629 3.960 0.000 0.000 0.253 20 G HA3 -0.332 3.629 3.960 0.000 0.000 0.253 20 G C -0.230 174.560 174.900 -0.184 0.000 0.979 20 G CA 0.443 45.479 45.100 -0.106 0.000 0.641 20 G HN 0.711 nan 8.290 nan 0.000 0.530 21 H N 2.054 121.204 119.070 0.134 0.000 2.556 21 H HA 0.496 5.052 4.556 0.000 0.000 0.310 21 H C -2.060 173.421 175.328 0.255 0.000 1.057 21 H CA -1.234 54.915 56.048 0.167 0.000 1.264 21 H CB 1.705 31.568 29.762 0.170 0.000 1.404 21 H HN 0.223 nan 8.280 nan 0.000 0.462 22 P HA 0.203 nan 4.420 nan 0.000 0.279 22 P C -0.912 176.607 177.300 0.365 0.000 1.252 22 P CA -0.431 62.808 63.100 0.233 0.000 0.811 22 P CB 1.178 32.936 31.700 0.096 0.000 1.035 23 F N -1.901 118.137 119.950 0.148 0.000 2.741 23 F HA 0.827 5.354 4.527 0.000 0.000 0.313 23 F C -2.073 173.801 175.800 0.125 0.000 1.153 23 F CA -1.399 56.688 58.000 0.145 0.000 0.931 23 F CB 0.854 39.974 39.000 0.199 0.000 1.335 23 F HN 0.513 nan 8.300 nan 0.000 0.460 24 A N 1.876 124.817 122.820 0.202 0.000 2.486 24 A HA 0.872 5.192 4.320 0.000 0.000 0.300 24 A C -1.703 176.040 177.584 0.265 0.000 1.048 24 A CA -0.751 51.349 52.037 0.105 0.000 0.696 24 A CB 1.457 20.486 19.000 0.049 0.000 1.278 24 A HN 0.836 nan 8.150 nan 0.000 0.405 25 I N 0.981 121.713 120.570 0.271 0.000 2.647 25 I HA 0.432 4.602 4.170 0.000 0.000 0.295 25 I C -0.479 175.754 176.117 0.194 0.000 1.078 25 I CA -0.321 61.147 61.300 0.280 0.000 1.048 25 I CB 2.510 40.772 38.000 0.437 0.000 1.239 25 I HN 0.735 nan 8.210 nan 0.000 0.421 26 E N 2.838 123.102 120.200 0.107 0.000 2.256 26 E HA 0.734 5.084 4.350 0.000 0.000 0.267 26 E C -0.661 175.934 176.600 -0.009 0.000 0.892 26 E CA -0.833 55.603 56.400 0.060 0.000 0.775 26 E CB 2.920 32.649 29.700 0.049 0.000 1.207 26 E HN 0.774 nan 8.360 nan 0.000 0.420 27 G N 0.390 109.173 108.800 -0.028 0.000 2.659 27 G HA2 0.571 4.531 3.960 0.000 0.000 0.296 27 G HA3 0.571 4.531 3.960 0.000 0.000 0.296 27 G C -1.367 173.496 174.900 -0.062 0.000 1.369 27 G CA -0.367 44.685 45.100 -0.080 0.000 0.937 27 G HN 0.287 nan 8.290 nan 0.000 0.485 28 V N 0.050 119.927 119.914 -0.061 0.000 2.789 28 V HA 0.984 5.105 4.120 0.000 0.000 0.311 28 V C 0.552 176.616 176.094 -0.049 0.000 1.073 28 V CA 0.253 62.522 62.300 -0.052 0.000 0.921 28 V CB 1.667 33.471 31.823 -0.031 0.000 1.009 28 V HN 1.370 nan 8.190 nan 0.000 0.426 29 G N 2.581 111.353 108.800 -0.046 0.000 2.682 29 G HA2 0.801 4.762 3.960 0.000 0.000 0.303 29 G HA3 0.801 4.762 3.960 0.000 0.000 0.303 29 G C -2.167 172.719 174.900 -0.022 0.000 1.341 29 G CA -0.602 44.475 45.100 -0.039 0.000 0.784 29 G HN 0.608 nan 8.290 nan 0.000 0.497 30 L N -0.649 120.549 121.223 -0.042 0.000 2.505 30 L HA 0.764 5.105 4.340 0.000 0.000 0.259 30 L C 0.112 176.923 176.870 -0.098 0.000 0.952 30 L CA -0.432 54.401 54.840 -0.011 0.000 0.840 30 L CB 2.678 44.748 42.059 0.019 0.000 1.358 30 L HN 1.082 nan 8.230 nan 0.000 0.409 31 G N 1.137 109.918 108.800 -0.032 0.000 2.684 31 G HA2 0.595 4.556 3.960 0.000 0.000 0.290 31 G HA3 0.595 4.556 3.960 0.000 0.000 0.290 31 G C -1.823 173.232 174.900 0.258 0.000 1.425 31 G CA -0.594 44.435 45.100 -0.118 0.000 0.822 31 G HN 0.371 nan 8.290 nan 0.000 0.482 32 K N 1.764 122.328 120.400 0.274 0.000 2.530 32 K HA 0.300 4.620 4.320 0.000 0.000 0.230 32 K C -1.972 174.811 176.600 0.306 0.000 1.002 32 K CA -1.681 54.773 56.287 0.277 0.000 1.014 32 K CB 2.901 35.523 32.500 0.204 0.000 1.286 32 K HN 0.100 nan 8.250 nan 0.000 0.480 33 P HA -0.139 nan 4.420 nan 0.000 0.216 33 P C 0.482 177.677 177.300 -0.175 0.000 1.150 33 P CA 1.212 64.216 63.100 -0.159 0.000 0.837 33 P CB 0.140 31.480 31.700 -0.600 0.000 0.786 34 F N -0.434 119.605 119.950 0.149 0.000 2.456 34 F HA 0.010 4.537 4.527 0.001 0.000 0.298 34 F C 2.055 177.933 175.800 0.129 0.000 1.104 34 F CA 0.797 58.873 58.000 0.126 0.000 1.435 34 F CB -0.506 38.553 39.000 0.098 0.000 1.078 34 F HN -0.033 nan 8.300 nan 0.000 0.546 35 E N -0.344 120.018 120.200 0.269 0.000 2.415 35 E HA 0.151 4.501 4.350 0.000 0.000 0.197 35 E C 1.437 178.143 176.600 0.178 0.000 1.007 35 E CA 0.456 56.975 56.400 0.199 0.000 0.890 35 E CB 0.240 30.042 29.700 0.171 0.000 0.891 35 E HN 0.321 nan 8.360 nan 0.000 0.496 36 G N 2.360 111.282 108.800 0.204 0.000 2.212 36 G HA2 -0.273 3.687 3.960 0.000 0.000 0.255 36 G HA3 -0.273 3.687 3.960 0.000 0.000 0.255 36 G C -0.284 174.740 174.900 0.206 0.000 1.062 36 G CA 0.303 45.528 45.100 0.209 0.000 0.815 36 G HN 0.096 nan 8.290 nan 0.000 0.497 37 K N -0.257 120.255 120.400 0.186 0.000 2.426 37 K HA 0.688 5.008 4.320 0.000 0.000 0.251 37 K C -0.058 176.480 176.600 -0.103 0.000 0.941 37 K CA -0.830 55.503 56.287 0.076 0.000 0.808 37 K CB 2.084 34.679 32.500 0.159 0.000 1.265 37 K HN 0.572 nan 8.250 nan 0.000 0.432 38 Q N -0.475 119.127 119.800 -0.330 0.000 2.426 38 Q HA 0.545 4.885 4.340 0.000 0.000 0.278 38 Q C -1.456 174.365 176.000 -0.299 0.000 1.007 38 Q CA -1.025 54.521 55.803 -0.428 0.000 0.850 38 Q CB 1.972 30.235 28.738 -0.791 0.000 1.427 38 Q HN 0.632 nan 8.270 nan 0.000 0.391 39 S N 1.629 117.269 115.700 -0.099 0.000 2.599 39 S HA 0.934 5.404 4.470 0.000 0.000 0.287 39 S C -0.459 174.137 174.600 -0.008 0.000 1.105 39 S CA -0.817 57.416 58.200 0.055 0.000 0.899 39 S CB 1.763 65.086 63.200 0.205 0.000 1.100 39 S HN 0.923 nan 8.310 nan 0.000 0.482 40 M N 0.049 119.661 119.600 0.020 0.000 2.534 40 M HA 0.617 5.097 4.480 0.000 0.000 0.280 40 M C -2.448 173.842 176.300 -0.016 0.000 1.217 40 M CA -0.658 54.634 55.300 -0.012 0.000 0.893 40 M CB 1.967 34.551 32.600 -0.027 0.000 1.730 40 M HN 0.368 nan 8.290 nan 0.000 0.483 41 D N 3.012 123.390 120.400 -0.036 0.000 2.233 41 D HA 0.731 5.371 4.640 0.000 0.000 0.240 41 D C -1.231 175.023 176.300 -0.077 0.000 1.074 41 D CA -0.046 53.927 54.000 -0.046 0.000 0.838 41 D CB 2.212 42.992 40.800 -0.034 0.000 1.124 41 D HN 0.567 nan 8.370 nan 0.000 0.475 42 L N 1.990 123.159 121.223 -0.091 0.000 2.365 42 L HA 0.470 4.810 4.340 0.000 0.000 0.273 42 L C 0.086 176.936 176.870 -0.033 0.000 1.000 42 L CA -0.708 54.061 54.840 -0.118 0.000 0.819 42 L CB 1.968 43.885 42.059 -0.236 0.000 1.284 42 L HN -0.032 nan 8.230 nan 0.000 0.418 43 K N 2.314 122.715 120.400 0.002 0.000 2.426 43 K HA 0.500 4.821 4.320 0.000 0.000 0.254 43 K C -1.183 175.474 176.600 0.096 0.000 0.936 43 K CA -0.832 55.479 56.287 0.040 0.000 0.801 43 K CB 2.743 35.256 32.500 0.022 0.000 1.139 43 K HN 0.204 nan 8.250 nan 0.000 0.424 44 V N 4.461 124.451 119.914 0.127 0.000 2.479 44 V HA 0.008 4.128 4.120 0.000 0.000 0.281 44 V C 1.022 177.188 176.094 0.120 0.000 1.031 44 V CA 0.289 62.685 62.300 0.161 0.000 1.038 44 V CB 0.682 32.596 31.823 0.151 0.000 0.981 44 V HN 0.709 nan 8.190 nan 0.000 0.478 45 K N 2.975 123.456 120.400 0.135 0.000 2.365 45 K HA 0.312 4.632 4.320 0.000 0.000 0.195 45 K C 0.291 176.952 176.600 0.100 0.000 1.079 45 K CA 0.421 56.767 56.287 0.099 0.000 0.979 45 K CB 0.866 33.419 32.500 0.088 0.000 0.929 45 K HN 0.748 nan 8.250 nan 0.000 0.523 46 E N -1.241 119.041 120.200 0.137 0.000 2.366 46 E HA 0.402 4.752 4.350 0.000 0.000 0.278 46 E C -0.374 176.343 176.600 0.195 0.000 0.923 46 E CA -0.238 56.244 56.400 0.136 0.000 0.761 46 E CB 2.119 31.887 29.700 0.112 0.000 1.231 46 E HN 0.140 nan 8.360 nan 0.000 0.443 47 G N 1.237 110.136 108.800 0.164 0.000 2.148 47 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 47 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 47 G C 0.464 175.436 174.900 0.120 0.000 0.981 47 G CA -0.043 45.170 45.100 0.187 0.000 0.670 47 G HN 0.732 nan 8.290 nan 0.000 0.528 48 G N 0.110 108.960 108.800 0.085 0.000 2.503 48 G HA2 0.615 4.575 3.960 0.000 0.000 0.257 48 G HA3 0.615 4.575 3.960 0.000 0.000 0.257 48 G C -1.379 173.528 174.900 0.011 0.000 1.214 48 G CA -0.411 44.706 45.100 0.029 0.000 0.839 48 G HN 0.318 nan 8.290 nan 0.000 0.559 49 P HA 0.292 nan 4.420 nan 0.000 0.280 49 P C -0.009 177.216 177.300 -0.126 0.000 1.244 49 P CA -0.614 62.456 63.100 -0.049 0.000 0.784 49 P CB 0.961 32.637 31.700 -0.041 0.000 0.913 50 L N 4.943 126.028 121.223 -0.230 0.000 2.559 50 L HA 0.065 4.406 4.340 0.000 0.000 0.274 50 L C -1.196 175.370 176.870 -0.507 0.000 1.205 50 L CA -0.984 53.534 54.840 -0.536 0.000 0.907 50 L CB 0.024 41.501 42.059 -0.970 0.000 1.153 50 L HN 0.347 nan 8.230 nan 0.000 0.490 51 P HA 0.061 nan 4.420 nan 0.000 0.256 51 P C -0.668 176.542 177.300 -0.150 0.000 1.384 51 P CA 0.234 63.213 63.100 -0.202 0.000 0.879 51 P CB -0.156 31.490 31.700 -0.089 0.000 1.403 52 F N -2.427 117.371 119.950 -0.253 0.000 2.643 52 F HA 0.805 5.332 4.527 0.001 0.000 0.314 52 F C -0.612 174.974 175.800 -0.357 0.000 1.096 52 F CA -2.422 55.388 58.000 -0.317 0.000 0.953 52 F CB 0.434 39.211 39.000 -0.373 0.000 1.345 52 F HN -0.220 nan 8.300 nan 0.000 0.468 53 A N 1.405 124.143 122.820 -0.137 0.000 2.522 53 A HA 0.114 4.434 4.320 0.000 0.000 0.256 53 A C 0.341 177.831 177.584 -0.156 0.000 1.086 53 A CA -0.133 51.761 52.037 -0.238 0.000 0.763 53 A CB -0.805 18.064 19.000 -0.218 0.000 1.024 53 A HN 0.977 nan 8.150 nan 0.000 0.502 54 Y N 1.782 121.795 120.300 -0.478 0.000 2.256 54 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 54 Y C 1.643 177.522 175.900 -0.034 0.000 1.155 54 Y CA 2.381 60.305 58.100 -0.293 0.000 1.203 54 Y CB 0.180 38.379 38.460 -0.435 0.000 0.980 54 Y HN 0.796 nan 8.280 nan 0.000 0.530 55 D N 0.377 120.835 120.400 0.096 0.000 2.228 55 D HA -0.229 4.411 4.640 0.000 0.000 0.203 55 D C 2.081 178.632 176.300 0.418 0.000 0.988 55 D CA 1.784 55.898 54.000 0.190 0.000 0.864 55 D CB -0.522 40.180 40.800 -0.164 0.000 0.928 55 D HN 0.685 nan 8.370 nan 0.000 0.469 56 I N -2.325 118.396 120.570 0.252 0.000 2.756 56 I HA -0.125 4.045 4.170 0.000 0.000 0.262 56 I C 1.744 178.034 176.117 0.289 0.000 1.225 56 I CA 0.930 62.480 61.300 0.417 0.000 1.472 56 I CB -0.189 37.926 38.000 0.193 0.000 1.094 56 I HN -0.097 nan 8.210 nan 0.000 0.454 57 L N 0.971 122.185 121.223 -0.015 0.000 2.408 57 L HA 0.044 4.384 4.340 0.000 0.000 0.215 57 L C 2.765 179.556 176.870 -0.132 0.000 1.081 57 L CA 0.977 55.599 54.840 -0.364 0.000 0.840 57 L CB -0.676 40.987 42.059 -0.661 0.000 1.002 57 L HN 0.359 nan 8.230 nan 0.000 0.468 58 T N -3.163 111.554 114.554 0.270 0.000 2.788 58 T HA -0.198 4.152 4.350 0.000 0.000 0.268 58 T C 1.840 176.713 174.700 0.289 0.000 1.044 58 T CA 1.768 64.138 62.100 0.450 0.000 1.139 58 T CB -0.824 68.372 68.868 0.546 0.000 0.867 58 T HN 0.417 nan 8.240 nan 0.000 0.454 59 T N -0.667 113.981 114.554 0.157 0.000 3.118 59 T HA 0.163 4.513 4.350 0.000 0.000 0.260 59 T C 1.785 176.507 174.700 0.037 0.000 1.139 59 T CA 0.381 62.488 62.100 0.012 0.000 1.085 59 T CB -0.476 68.327 68.868 -0.109 0.000 0.934 59 T HN 0.292 nan 8.240 nan 0.000 0.518 60 V N -0.160 119.802 119.914 0.081 0.000 2.599 60 V HA 0.251 4.371 4.120 0.000 0.000 0.245 60 V C 1.296 177.528 176.094 0.230 0.000 1.046 60 V CA 0.262 62.687 62.300 0.208 0.000 1.065 60 V CB -0.640 31.279 31.823 0.159 0.000 0.703 60 V HN 0.443 nan 8.190 nan 0.000 0.464 66 R N 1.848 122.236 120.500 -0.187 0.000 2.339 66 R HA 0.036 4.377 4.340 0.000 0.000 0.199 66 R C 1.881 177.898 176.300 -0.471 0.000 1.018 66 R CA 0.964 56.707 56.100 -0.594 0.000 1.036 66 R CB -0.290 29.035 30.300 -1.625 0.000 0.899 66 R HN 0.563 nan 8.270 nan 0.000 0.473 67 V N -2.343 117.407 119.914 -0.274 0.000 2.759 67 V HA -0.016 4.104 4.120 0.000 0.000 0.256 67 V C 0.794 176.648 176.094 -0.399 0.000 1.080 67 V CA 1.155 63.277 62.300 -0.297 0.000 1.101 67 V CB -0.707 30.830 31.823 -0.478 0.000 0.698 67 V HN 0.066 nan 8.190 nan 0.000 0.477 68 F N 2.289 122.193 119.950 -0.077 0.000 2.660 68 F HA 0.756 5.283 4.527 0.001 0.000 0.342 68 F C 0.651 176.458 175.800 0.012 0.000 1.195 68 F CA 0.338 58.320 58.000 -0.030 0.000 1.300 68 F CB -0.210 38.781 39.000 -0.015 0.000 1.616 68 F HN 0.284 nan 8.300 nan 0.000 0.592 69 A N 1.548 124.462 122.820 0.158 0.000 2.455 69 A HA 0.506 4.826 4.320 0.000 0.000 0.300 69 A C -0.801 176.913 177.584 0.216 0.000 1.040 69 A CA -1.023 51.106 52.037 0.153 0.000 0.697 69 A CB 1.175 20.250 19.000 0.124 0.000 1.265 69 A HN 0.334 nan 8.150 nan 0.000 0.407 70 K N 2.316 122.803 120.400 0.145 0.000 2.310 70 K HA 0.373 4.693 4.320 0.000 0.000 0.290 70 K C -1.606 175.068 176.600 0.123 0.000 1.077 70 K CA 0.160 56.550 56.287 0.172 0.000 0.922 70 K CB 0.051 32.632 32.500 0.135 0.000 1.057 70 K HN 0.628 nan 8.250 nan 0.000 0.479 71 Y N 5.783 126.150 120.300 0.112 0.000 2.328 71 Y HA 0.261 4.811 4.550 0.000 0.000 0.337 71 Y C -1.576 174.373 175.900 0.081 0.000 1.008 71 Y CA -1.892 56.257 58.100 0.082 0.000 1.129 71 Y CB 1.068 39.566 38.460 0.063 0.000 1.185 71 Y HN 0.640 nan 8.280 nan 0.000 0.476 72 P HA 0.011 nan 4.420 nan 0.000 0.274 72 P C 0.235 177.609 177.300 0.123 0.000 1.246 72 P CA -0.262 62.908 63.100 0.118 0.000 0.795 72 P CB 1.063 32.812 31.700 0.081 0.000 1.006 73 E N 2.088 122.341 120.200 0.088 0.000 2.171 73 E HA -0.239 4.111 4.350 0.000 0.000 0.197 73 E C 0.815 177.449 176.600 0.057 0.000 0.997 73 E CA 1.492 57.933 56.400 0.067 0.000 0.810 73 E CB -0.934 28.793 29.700 0.045 0.000 0.738 73 E HN 0.533 nan 8.360 nan 0.000 0.467 74 N N 1.287 120.021 118.700 0.056 0.000 2.398 74 N HA 0.028 4.768 4.740 0.000 0.000 0.188 74 N C 0.375 175.906 175.510 0.035 0.000 1.122 74 N CA 0.096 53.172 53.050 0.043 0.000 0.866 74 N CB 0.074 38.588 38.487 0.044 0.000 0.970 74 N HN 0.219 nan 8.380 nan 0.000 0.462 75 I N 0.930 121.528 120.570 0.045 0.000 2.465 75 I HA 0.246 4.416 4.170 0.000 0.000 0.291 75 I C -0.234 175.892 176.117 0.015 0.000 1.014 75 I CA -1.240 60.062 61.300 0.004 0.000 1.093 75 I CB 2.570 40.543 38.000 -0.045 0.000 1.267 75 I HN -0.303 nan 8.210 nan 0.000 0.431 76 V N 4.459 124.337 119.914 -0.061 0.000 2.655 76 V HA -0.024 4.097 4.120 0.000 0.000 0.300 76 V C 0.199 176.148 176.094 -0.242 0.000 1.044 76 V CA 0.349 62.589 62.300 -0.101 0.000 1.095 76 V CB 0.914 32.690 31.823 -0.077 0.000 0.952 76 V HN 0.662 nan 8.190 nan 0.000 0.485 77 D N 3.357 123.555 120.400 -0.337 0.000 2.467 77 D HA 0.117 4.757 4.640 0.000 0.000 0.220 77 D C 0.476 176.504 176.300 -0.454 0.000 1.103 77 D CA -0.395 53.203 54.000 -0.670 0.000 0.886 77 D CB 0.631 41.106 40.800 -0.541 0.000 1.025 77 D HN 0.555 nan 8.370 nan 0.000 0.514 78 Y N 3.800 123.669 120.300 -0.719 0.000 2.207 78 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 78 Y C 1.172 176.594 175.900 -0.796 0.000 1.156 78 Y CA 1.787 59.411 58.100 -0.794 0.000 1.182 78 Y CB -0.113 37.675 38.460 -1.120 0.000 0.979 78 Y HN 0.364 nan 8.280 nan 0.000 0.521 79 F N -0.178 119.565 119.950 -0.345 0.000 2.149 79 F HA -0.055 4.473 4.527 0.001 0.000 0.294 79 F C 2.276 178.006 175.800 -0.117 0.000 1.095 79 F CA 1.294 59.055 58.000 -0.399 0.000 1.276 79 F CB -0.581 38.176 39.000 -0.404 0.000 1.023 79 F HN -0.244 nan 8.300 nan 0.000 0.480 80 K N 0.239 120.669 120.400 0.051 0.000 2.209 80 K HA -0.170 4.150 4.320 0.000 0.000 0.204 80 K C 1.962 178.623 176.600 0.101 0.000 1.048 80 K CA 1.150 57.508 56.287 0.118 0.000 0.940 80 K CB -0.293 32.227 32.500 0.033 0.000 0.729 80 K HN 0.419 nan 8.250 nan 0.000 0.451 81 Q N 0.151 119.910 119.800 -0.068 0.000 2.172 81 Q HA -0.099 4.242 4.340 0.000 0.000 0.200 81 Q C 2.160 178.077 176.000 -0.138 0.000 0.964 81 Q CA 1.560 57.300 55.803 -0.106 0.000 0.855 81 Q CB 0.064 28.682 28.738 -0.199 0.000 0.918 81 Q HN 0.337 nan 8.270 nan 0.000 0.444 82 S N -0.274 115.275 115.700 -0.252 0.000 2.447 82 S HA -0.062 4.408 4.470 0.000 0.000 0.233 82 S C 0.500 174.894 174.600 -0.345 0.000 1.006 82 S CA 0.128 58.105 58.200 -0.372 0.000 0.957 82 S CB -0.248 62.642 63.200 -0.517 0.000 0.773 82 S HN 0.093 nan 8.310 nan 0.000 0.507 83 F N 2.772 122.743 119.950 0.035 0.000 2.382 83 F HA 0.374 4.901 4.527 0.000 0.000 0.331 83 F C -0.965 174.852 175.800 0.029 0.000 1.121 83 F CA -2.220 55.821 58.000 0.069 0.000 1.183 83 F CB 0.484 39.559 39.000 0.125 0.000 1.207 83 F HN -0.061 nan 8.300 nan 0.000 0.555 84 P HA -0.091 nan 4.420 nan 0.000 0.229 84 P C 0.731 178.139 177.300 0.180 0.000 1.160 84 P CA 1.143 64.396 63.100 0.256 0.000 0.777 84 P CB 0.230 32.011 31.700 0.134 0.000 0.814 85 E N 0.283 120.495 120.200 0.021 0.000 2.085 85 E HA 0.090 4.440 4.350 0.000 0.000 0.194 85 E C 1.414 177.935 176.600 -0.131 0.000 0.994 85 E CA 1.516 57.889 56.400 -0.045 0.000 0.801 85 E CB -0.797 28.857 29.700 -0.076 0.000 0.743 85 E HN 0.345 nan 8.360 nan 0.000 0.453 86 G N -0.913 107.617 108.800 -0.451 0.000 2.582 86 G HA2 -0.079 3.881 3.960 0.000 0.000 0.222 86 G HA3 -0.079 3.881 3.960 0.000 0.000 0.222 86 G C -1.017 173.670 174.900 -0.356 0.000 1.311 86 G CA -0.456 44.168 45.100 -0.793 0.000 0.915 86 G HN 0.373 nan 8.290 nan 0.000 0.528 87 Y N -1.734 118.383 120.300 -0.305 0.000 2.638 87 Y HA 0.859 5.409 4.550 0.001 0.000 0.335 87 Y C -0.012 175.914 175.900 0.043 0.000 1.155 87 Y CA -0.495 57.552 58.100 -0.088 0.000 1.046 87 Y CB 1.044 39.501 38.460 -0.006 0.000 1.303 87 Y HN 1.781 nan 8.280 nan 0.000 0.460 88 S N 1.453 117.215 115.700 0.102 0.000 2.638 88 S HA 0.843 5.314 4.470 0.000 0.000 0.302 88 S C -1.340 173.408 174.600 0.247 0.000 1.096 88 S CA -0.618 57.554 58.200 -0.046 0.000 0.953 88 S CB 2.011 65.166 63.200 -0.076 0.000 1.107 88 S HN 1.389 nan 8.310 nan 0.000 0.503 89 W N -0.005 121.310 121.300 0.024 0.000 3.083 89 W HA 0.767 5.427 4.660 0.000 0.000 0.333 89 W C -1.717 174.732 176.519 -0.117 0.000 1.217 89 W CA -0.833 56.503 57.345 -0.014 0.000 1.170 89 W CB 0.802 30.266 29.460 0.006 0.000 1.437 89 W HN 0.739 nan 8.180 nan 0.000 0.557 90 E N 1.919 122.280 120.200 0.268 0.000 2.317 90 E HA 0.636 4.986 4.350 0.000 0.000 0.270 90 E C -1.226 175.472 176.600 0.164 0.000 0.885 90 E CA -1.081 55.401 56.400 0.138 0.000 0.760 90 E CB 3.494 33.189 29.700 -0.007 0.000 1.227 90 E HN 0.398 nan 8.360 nan 0.000 0.434 91 R N 1.091 121.663 120.500 0.119 0.000 2.626 91 R HA 0.439 4.780 4.340 0.000 0.000 0.274 91 R C -1.469 174.744 176.300 -0.144 0.000 1.031 91 R CA -0.522 55.539 56.100 -0.064 0.000 0.898 91 R CB 1.688 31.899 30.300 -0.149 0.000 1.222 91 R HN 0.727 nan 8.270 nan 0.000 0.455 92 S N 3.524 119.112 115.700 -0.188 0.000 2.501 92 S HA 0.624 5.094 4.470 0.000 0.000 0.301 92 S C -0.290 174.145 174.600 -0.275 0.000 1.096 92 S CA -0.885 57.196 58.200 -0.199 0.000 1.063 92 S CB 1.582 64.703 63.200 -0.132 0.000 1.042 92 S HN 0.569 nan 8.310 nan 0.000 0.494 93 M N 3.359 122.795 119.600 -0.273 0.000 2.035 93 M HA 0.355 4.835 4.480 0.000 0.000 0.286 93 M C -0.838 175.362 176.300 -0.167 0.000 0.907 93 M CA -0.408 54.696 55.300 -0.327 0.000 0.935 93 M CB 1.560 33.867 32.600 -0.490 0.000 1.557 93 M HN 0.704 nan 8.290 nan 0.000 0.426 94 N N 2.908 121.515 118.700 -0.156 0.000 2.501 94 N HA 0.303 5.043 4.740 0.000 0.000 0.245 94 N C -1.794 173.645 175.510 -0.118 0.000 0.974 94 N CA -0.136 52.864 53.050 -0.082 0.000 0.941 94 N CB 0.589 39.041 38.487 -0.058 0.000 1.122 94 N HN 0.371 nan 8.380 nan 0.000 0.507 95 Y N 0.844 121.135 120.300 -0.016 0.000 2.307 95 Y HA 0.105 4.655 4.550 0.001 0.000 0.324 95 Y C 1.875 177.748 175.900 -0.045 0.000 1.238 95 Y CA -0.388 57.677 58.100 -0.058 0.000 1.280 95 Y CB 1.052 39.538 38.460 0.043 0.000 1.248 95 Y HN 0.555 nan 8.280 nan 0.000 0.508 96 E N -0.383 119.858 120.200 0.067 0.000 2.265 96 E HA -0.201 4.149 4.350 0.000 0.000 0.196 96 E C 0.375 177.081 176.600 0.177 0.000 0.996 96 E CA 1.481 57.943 56.400 0.104 0.000 0.832 96 E CB -0.181 29.578 29.700 0.098 0.000 0.756 96 E HN 0.740 nan 8.360 nan 0.000 0.491 97 D N -0.230 120.348 120.400 0.296 0.000 2.325 97 D HA 0.098 4.739 4.640 0.000 0.000 0.225 97 D C 1.309 177.674 176.300 0.108 0.000 1.096 97 D CA 0.446 54.577 54.000 0.218 0.000 0.844 97 D CB 0.420 41.380 40.800 0.266 0.000 0.925 97 D HN 0.350 nan 8.370 nan 0.000 0.513 98 G N -0.561 108.282 108.800 0.070 0.000 2.195 98 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 98 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 98 G C 0.726 175.541 174.900 -0.142 0.000 0.984 98 G CA -0.059 45.030 45.100 -0.019 0.000 0.633 98 G HN 0.789 nan 8.290 nan 0.000 0.525 99 G N 0.097 108.742 108.800 -0.259 0.000 2.353 99 G HA2 0.452 4.412 3.960 0.000 0.000 0.239 99 G HA3 0.452 4.412 3.960 0.000 0.000 0.239 99 G C -0.152 174.461 174.900 -0.478 0.000 1.295 99 G CA 0.651 45.190 45.100 -0.935 0.000 0.884 99 G HN 1.044 nan 8.290 nan 0.000 0.537 100 I N 1.991 122.273 120.570 -0.480 0.000 2.644 100 I HA 0.410 4.580 4.170 0.000 0.000 0.291 100 I C -1.111 174.951 176.117 -0.092 0.000 1.180 100 I CA -0.566 60.662 61.300 -0.120 0.000 1.040 100 I CB 1.628 39.564 38.000 -0.106 0.000 1.255 100 I HN 0.434 nan 8.210 nan 0.000 0.422 101 C N 6.165 125.462 119.300 -0.005 0.000 2.417 101 C HA 0.589 5.049 4.460 0.000 0.000 0.324 101 C C -0.116 174.691 174.990 -0.306 0.000 1.240 101 C CA -0.638 58.265 59.018 -0.191 0.000 1.632 101 C CB 1.146 28.784 27.740 -0.171 0.000 2.241 101 C HN 0.686 nan 8.230 nan 0.000 0.499 102 N N 1.491 119.962 118.700 -0.382 0.000 2.362 102 N HA 0.793 5.533 4.740 0.000 0.000 0.298 102 N C -0.632 174.656 175.510 -0.369 0.000 1.048 102 N CA -0.010 52.862 53.050 -0.295 0.000 0.858 102 N CB 1.883 40.248 38.487 -0.203 0.000 1.218 102 N HN 0.922 nan 8.380 nan 0.000 0.488 103 A N 0.505 123.195 122.820 -0.215 0.000 2.498 103 A HA 0.820 5.140 4.320 0.000 0.000 0.298 103 A C -0.452 177.049 177.584 -0.138 0.000 1.075 103 A CA -0.623 51.333 52.037 -0.135 0.000 0.714 103 A CB 1.151 20.184 19.000 0.056 0.000 1.299 103 A HN 0.605 nan 8.150 nan 0.000 0.407 104 T N -0.699 113.653 114.554 -0.336 0.000 2.906 104 T HA 0.747 5.097 4.350 0.000 0.000 0.295 104 T C -1.090 173.077 174.700 -0.889 0.000 1.061 104 T CA -0.813 60.941 62.100 -0.576 0.000 1.000 104 T CB 1.865 70.536 68.868 -0.327 0.000 1.103 104 T HN 0.689 nan 8.240 nan 0.000 0.486 105 N N 0.827 118.786 118.700 -1.234 0.000 2.397 105 N HA 0.379 5.119 4.740 0.000 0.000 0.291 105 N C -2.355 172.734 175.510 -0.701 0.000 1.065 105 N CA -0.428 52.009 53.050 -1.022 0.000 0.884 105 N CB 2.380 39.991 38.487 -1.460 0.000 1.551 105 N HN 0.859 nan 8.380 nan 0.000 0.487 106 D N 3.137 123.310 120.400 -0.378 0.000 2.349 106 D HA 0.430 5.071 4.640 0.000 0.000 0.232 106 D C -0.522 175.687 176.300 -0.151 0.000 1.071 106 D CA -0.238 53.616 54.000 -0.242 0.000 0.832 106 D CB 0.599 41.315 40.800 -0.139 0.000 1.086 106 D HN 0.458 nan 8.370 nan 0.000 0.504 107 I N 3.577 124.035 120.570 -0.187 0.000 2.339 107 I HA 0.330 4.501 4.170 0.000 0.000 0.290 107 I C 0.556 176.770 176.117 0.163 0.000 0.994 107 I CA -0.515 60.789 61.300 0.007 0.000 1.191 107 I CB 1.697 39.604 38.000 -0.155 0.000 1.343 107 I HN 0.371 nan 8.210 nan 0.000 0.458 108 T N 3.555 118.283 114.554 0.292 0.000 2.910 108 T HA 0.733 5.083 4.350 0.000 0.000 0.287 108 T C -0.866 174.069 174.700 0.392 0.000 1.050 108 T CA -0.865 61.413 62.100 0.297 0.000 1.011 108 T CB 2.208 71.170 68.868 0.156 0.000 1.195 108 T HN 0.278 nan 8.240 nan 0.000 0.540 109 L N 1.375 122.777 121.223 0.299 0.000 2.349 109 L HA 0.708 5.048 4.340 0.000 0.000 0.278 109 L C -1.575 175.326 176.870 0.050 0.000 0.996 109 L CA -0.364 54.557 54.840 0.134 0.000 0.825 109 L CB 1.589 43.744 42.059 0.161 0.000 1.243 109 L HN 0.891 nan 8.230 nan 0.000 0.412 110 D N 4.126 124.518 120.400 -0.013 0.000 2.454 110 D HA 0.607 5.248 4.640 0.000 0.000 0.247 110 D C 0.725 176.994 176.300 -0.053 0.000 1.129 110 D CA 0.899 54.891 54.000 -0.015 0.000 0.877 110 D CB 0.999 41.801 40.800 0.003 0.000 1.082 110 D HN 0.907 nan 8.370 nan 0.000 0.537 111 G N 4.606 113.376 108.800 -0.050 0.000 2.601 111 G HA2 -0.348 3.613 3.960 0.000 0.000 0.306 111 G HA3 -0.348 3.613 3.960 0.000 0.000 0.306 111 G C 0.722 175.555 174.900 -0.112 0.000 1.172 111 G CA 0.607 45.672 45.100 -0.058 0.000 0.966 111 G HN 0.630 nan 8.290 nan 0.000 0.542 112 D N 0.611 120.942 120.400 -0.114 0.000 2.369 112 D HA 0.251 4.891 4.640 0.000 0.000 0.211 112 D C 0.622 176.784 176.300 -0.230 0.000 1.077 112 D CA 0.510 54.413 54.000 -0.162 0.000 0.842 112 D CB -0.588 40.166 40.800 -0.077 0.000 0.947 112 D HN 0.531 nan 8.370 nan 0.000 0.509 113 C N 1.491 120.672 119.300 -0.199 0.000 2.295 113 C HA 0.433 4.893 4.460 0.000 0.000 0.331 113 C C -0.267 174.601 174.990 -0.204 0.000 1.280 113 C CA -0.925 58.003 59.018 -0.149 0.000 1.746 113 C CB -0.947 26.759 27.740 -0.056 0.000 2.328 113 C HN 0.164 nan 8.230 nan 0.000 0.521 114 Y N 2.611 122.922 120.300 0.019 0.000 2.319 114 Y HA 0.500 5.050 4.550 0.000 0.000 0.328 114 Y C 0.617 176.535 175.900 0.031 0.000 1.133 114 Y CA -0.068 58.082 58.100 0.083 0.000 1.265 114 Y CB 0.447 39.038 38.460 0.217 0.000 1.218 114 Y HN 0.480 nan 8.280 nan 0.000 0.508 115 I N 4.310 125.053 120.570 0.289 0.000 2.418 115 I HA 0.223 4.393 4.170 0.000 0.000 0.287 115 I C -1.271 175.062 176.117 0.361 0.000 1.008 115 I CA -0.934 60.472 61.300 0.177 0.000 1.104 115 I CB 0.866 38.937 38.000 0.118 0.000 1.264 115 I HN 0.418 nan 8.210 nan 0.000 0.438 116 Y N 4.296 124.667 120.300 0.119 0.000 2.330 116 Y HA 0.421 4.971 4.550 0.000 0.000 0.336 116 Y C 0.255 176.175 175.900 0.034 0.000 1.036 116 Y CA -1.717 56.425 58.100 0.071 0.000 1.125 116 Y CB 1.015 39.541 38.460 0.110 0.000 1.194 116 Y HN 0.485 nan 8.280 nan 0.000 0.469 117 E N 4.363 124.641 120.200 0.131 0.000 2.141 117 E HA 0.509 4.859 4.350 0.000 0.000 0.259 117 E C -1.504 175.074 176.600 -0.038 0.000 0.883 117 E CA -0.282 56.145 56.400 0.044 0.000 0.744 117 E CB 0.588 30.291 29.700 0.005 0.000 1.150 117 E HN 0.680 nan 8.360 nan 0.000 0.420 118 I N 3.659 124.226 120.570 -0.005 0.000 2.441 118 I HA 0.420 4.590 4.170 0.000 0.000 0.295 118 I C -0.169 175.911 176.117 -0.062 0.000 0.994 118 I CA -0.937 60.322 61.300 -0.070 0.000 1.144 118 I CB 1.772 39.791 38.000 0.031 0.000 1.314 118 I HN 0.358 nan 8.210 nan 0.000 0.445 119 R N 5.584 126.020 120.500 -0.108 0.000 2.562 119 R HA 0.602 4.942 4.340 0.000 0.000 0.298 119 R C -1.947 174.348 176.300 -0.009 0.000 0.961 119 R CA -0.470 55.586 56.100 -0.073 0.000 0.881 119 R CB 1.222 31.460 30.300 -0.103 0.000 1.159 119 R HN 0.492 nan 8.270 nan 0.000 0.450 120 F N 3.368 123.234 119.950 -0.139 0.000 2.557 120 F HA 0.482 5.009 4.527 0.000 0.000 0.316 120 F C -1.443 174.326 175.800 -0.052 0.000 1.141 120 F CA -0.502 57.453 58.000 -0.075 0.000 0.922 120 F CB 1.911 40.905 39.000 -0.009 0.000 1.194 120 F HN 0.515 nan 8.300 nan 0.000 0.443 121 D N 4.589 124.772 120.400 -0.361 0.000 2.686 121 D HA 0.390 5.030 4.640 0.000 0.000 0.249 121 D C -0.733 175.417 176.300 -0.251 0.000 1.260 121 D CA -0.415 53.487 54.000 -0.164 0.000 0.910 121 D CB 2.173 42.904 40.800 -0.113 0.000 1.323 121 D HN 0.767 nan 8.370 nan 0.000 0.561 122 G N 0.469 109.253 108.800 -0.027 0.000 2.495 122 G HA2 0.630 4.590 3.960 0.000 0.000 0.318 122 G HA3 0.630 4.590 3.960 0.000 0.000 0.318 122 G C -0.250 174.716 174.900 0.110 0.000 1.257 122 G CA -0.614 44.535 45.100 0.082 0.000 0.962 122 G HN 0.327 nan 8.290 nan 0.000 0.483 123 V N -0.348 119.558 119.914 -0.013 0.000 3.040 123 V HA 0.722 4.842 4.120 0.000 0.000 0.312 123 V C 0.272 176.262 176.094 -0.173 0.000 1.115 123 V CA -1.153 61.127 62.300 -0.033 0.000 0.998 123 V CB 1.859 33.652 31.823 -0.051 0.000 1.042 123 V HN 0.749 nan 8.190 nan 0.000 0.433 124 N N -0.415 118.236 118.700 -0.081 0.000 2.776 124 N HA -0.180 4.560 4.740 0.000 0.000 0.250 124 N C -0.743 174.660 175.510 -0.178 0.000 1.112 124 N CA 1.078 54.062 53.050 -0.111 0.000 0.733 124 N CB -1.568 36.842 38.487 -0.129 0.000 1.097 124 N HN 0.754 nan 8.380 nan 0.000 0.558 125 F N 1.418 121.373 119.950 0.008 0.000 2.472 125 F HA 0.277 4.805 4.527 0.000 0.000 0.364 125 F C -1.377 174.423 175.800 0.001 0.000 1.090 125 F CA -1.749 56.248 58.000 -0.004 0.000 1.188 125 F CB 0.382 39.357 39.000 -0.041 0.000 1.105 125 F HN -0.127 nan 8.300 nan 0.000 0.536 126 P HA 0.057 nan 4.420 nan 0.000 0.268 126 P C 0.200 177.547 177.300 0.079 0.000 1.204 126 P CA 0.036 63.191 63.100 0.091 0.000 0.768 126 P CB 0.952 32.689 31.700 0.062 0.000 0.842 127 A N 3.596 126.450 122.820 0.057 0.000 1.978 127 A HA -0.198 4.122 4.320 0.000 0.000 0.220 127 A C 1.467 179.056 177.584 0.007 0.000 1.170 127 A CA 1.607 53.666 52.037 0.036 0.000 0.636 127 A CB -0.809 18.209 19.000 0.031 0.000 0.810 127 A HN 0.519 nan 8.150 nan 0.000 0.448 128 N N -0.094 118.608 118.700 0.003 0.000 2.235 128 N HA 0.140 4.880 4.740 0.000 0.000 0.209 128 N C 0.706 176.193 175.510 -0.038 0.000 1.122 128 N CA 0.652 53.691 53.050 -0.018 0.000 0.845 128 N CB 0.251 38.731 38.487 -0.013 0.000 1.004 128 N HN 0.413 nan 8.380 nan 0.000 0.499 129 G N 1.392 110.171 108.800 -0.035 0.000 2.599 129 G HA2 0.173 4.134 3.960 0.000 0.000 0.264 129 G HA3 0.173 4.134 3.960 0.000 0.000 0.264 129 G C -1.301 173.497 174.900 -0.169 0.000 1.200 129 G CA -0.850 44.198 45.100 -0.087 0.000 0.896 129 G HN -0.045 nan 8.290 nan 0.000 0.536 130 P HA -0.068 nan 4.420 nan 0.000 0.222 130 P C 1.758 178.880 177.300 -0.297 0.000 1.147 130 P CA 0.462 63.359 63.100 -0.338 0.000 0.790 130 P CB 0.223 31.604 31.700 -0.533 0.000 0.780 131 V N 0.004 119.735 119.914 -0.305 0.000 2.302 131 V HA -0.152 3.968 4.120 0.000 0.000 0.243 131 V C 2.571 178.522 176.094 -0.238 0.000 1.036 131 V CA 1.635 63.738 62.300 -0.328 0.000 1.020 131 V CB -1.047 30.407 31.823 -0.615 0.000 0.657 131 V HN 0.007 nan 8.190 nan 0.000 0.453 132 M N -0.353 119.150 119.600 -0.161 0.000 2.394 132 M HA -0.062 4.418 4.480 0.000 0.000 0.264 132 M C 1.869 178.116 176.300 -0.089 0.000 1.073 132 M CA 1.241 56.490 55.300 -0.084 0.000 1.111 132 M CB -1.098 31.492 32.600 -0.018 0.000 1.401 132 M HN 0.419 nan 8.290 nan 0.000 0.448 133 Q N 0.301 120.036 119.800 -0.109 0.000 2.319 133 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 133 Q C -0.224 175.706 176.000 -0.116 0.000 0.896 133 Q CA -0.163 55.581 55.803 -0.099 0.000 0.942 133 Q CB 0.373 29.057 28.738 -0.090 0.000 1.083 133 Q HN 0.395 nan 8.270 nan 0.000 0.510 134 K N 0.923 121.233 120.400 -0.151 0.000 3.419 134 K HA -0.209 4.112 4.320 0.000 0.000 0.272 134 K C -0.094 176.419 176.600 -0.144 0.000 0.973 134 K CA 0.433 56.616 56.287 -0.174 0.000 0.749 134 K CB -0.842 31.551 32.500 -0.178 0.000 1.403 134 K HN 0.292 nan 8.250 nan 0.000 0.456 135 R N 0.283 120.692 120.500 -0.152 0.000 2.586 135 R HA 0.020 4.360 4.340 0.000 0.000 0.336 135 R C 0.597 176.818 176.300 -0.132 0.000 1.060 135 R CA 0.286 56.310 56.100 -0.127 0.000 1.079 135 R CB 0.680 30.904 30.300 -0.127 0.000 1.317 135 R HN 0.399 nan 8.270 nan 0.000 0.568 136 T N -3.406 111.059 114.554 -0.149 0.000 2.928 136 T HA 0.365 4.715 4.350 0.000 0.000 0.284 136 T C 1.005 175.638 174.700 -0.113 0.000 1.008 136 T CA -0.703 61.310 62.100 -0.145 0.000 1.057 136 T CB 2.170 70.927 68.868 -0.186 0.000 1.018 136 T HN -0.199 nan 8.240 nan 0.000 0.493 137 V N 1.214 121.069 119.914 -0.099 0.000 2.948 137 V HA 0.392 4.513 4.120 0.000 0.000 0.234 137 V C 0.403 176.479 176.094 -0.030 0.000 1.205 137 V CA 0.862 63.137 62.300 -0.042 0.000 1.234 137 V CB -0.118 31.689 31.823 -0.027 0.000 1.020 137 V HN 1.158 nan 8.190 nan 0.000 0.491 138 K N -1.384 118.976 120.400 -0.066 0.000 2.625 138 K HA 0.255 4.576 4.320 0.000 0.000 0.284 138 K C -2.145 174.418 176.600 -0.062 0.000 0.984 138 K CA -0.809 55.462 56.287 -0.028 0.000 0.865 138 K CB 0.827 33.360 32.500 0.054 0.000 1.468 138 K HN 0.028 nan 8.250 nan 0.000 0.407 139 W N 2.102 123.440 121.300 0.064 0.000 2.272 139 W HA 0.217 4.877 4.660 0.001 0.000 0.318 139 W C 0.293 176.810 176.519 -0.003 0.000 1.255 139 W CA -0.243 57.124 57.345 0.036 0.000 1.200 139 W CB 0.864 30.324 29.460 0.001 0.000 1.170 139 W HN 0.312 nan 8.180 nan 0.000 0.549 140 E N 3.623 123.983 120.200 0.267 0.000 2.373 140 E HA 0.122 4.472 4.350 0.000 0.000 0.267 140 E C -1.990 174.666 176.600 0.093 0.000 1.032 140 E CA -1.820 54.665 56.400 0.141 0.000 0.889 140 E CB -0.098 29.642 29.700 0.065 0.000 0.984 140 E HN 0.005 nan 8.360 nan 0.000 0.425 141 P HA -0.088 nan 4.420 nan 0.000 0.263 141 P C -0.452 176.880 177.300 0.053 0.000 1.175 141 P CA 0.558 63.709 63.100 0.084 0.000 0.761 141 P CB 0.484 32.286 31.700 0.170 0.000 0.794 142 S N 1.076 116.807 115.700 0.051 0.000 2.667 142 S HA 0.760 5.230 4.470 0.000 0.000 0.292 142 S C -0.825 173.823 174.600 0.080 0.000 1.126 142 S CA -0.635 57.578 58.200 0.022 0.000 0.881 142 S CB 1.476 64.631 63.200 -0.074 0.000 1.132 142 S HN 0.227 nan 8.310 nan 0.000 0.492 143 T N 1.350 115.946 114.554 0.070 0.000 2.847 143 T HA 0.429 4.779 4.350 0.000 0.000 0.291 143 T C -0.912 173.865 174.700 0.128 0.000 0.998 143 T CA -0.464 61.707 62.100 0.118 0.000 0.967 143 T CB 1.183 70.115 68.868 0.107 0.000 0.954 143 T HN 0.728 nan 8.240 nan 0.000 0.441 144 E N 2.623 122.915 120.200 0.154 0.000 2.283 144 E HA 0.317 4.667 4.350 0.000 0.000 0.278 144 E C -0.777 175.863 176.600 0.065 0.000 1.027 144 E CA -0.751 55.717 56.400 0.112 0.000 0.843 144 E CB 0.588 30.397 29.700 0.182 0.000 1.062 144 E HN 0.251 nan 8.360 nan 0.000 0.401 145 K N 3.494 123.910 120.400 0.027 0.000 2.240 145 K HA 0.355 4.675 4.320 0.000 0.000 0.271 145 K C -1.141 175.281 176.600 -0.297 0.000 1.018 145 K CA -0.399 55.792 56.287 -0.160 0.000 0.874 145 K CB 1.031 33.530 32.500 -0.002 0.000 1.098 145 K HN 0.291 nan 8.250 nan 0.000 0.458 146 L N 4.552 125.388 121.223 -0.646 0.000 2.341 146 L HA 0.584 4.924 4.340 0.000 0.000 0.278 146 L C -0.992 175.477 176.870 -0.669 0.000 1.005 146 L CA -0.688 53.781 54.840 -0.618 0.000 0.818 146 L CB 0.698 42.331 42.059 -0.709 0.000 1.259 146 L HN 0.617 nan 8.230 nan 0.000 0.418 147 Y N 0.380 120.368 120.300 -0.521 0.000 2.592 147 Y HA 0.756 5.307 4.550 0.000 0.000 0.334 147 Y C -1.222 174.554 175.900 -0.207 0.000 1.136 147 Y CA -1.581 56.288 58.100 -0.386 0.000 1.042 147 Y CB 0.775 38.989 38.460 -0.411 0.000 1.325 147 Y HN 0.156 nan 8.280 nan 0.000 0.457 148 V N 3.212 123.104 119.914 -0.037 0.000 2.546 148 V HA 0.602 4.723 4.120 0.000 0.000 0.284 148 V C -0.229 175.882 176.094 0.029 0.000 1.050 148 V CA -0.398 61.849 62.300 -0.089 0.000 0.981 148 V CB 1.258 33.048 31.823 -0.055 0.000 0.990 148 V HN 0.808 nan 8.190 nan 0.000 0.474 149 R N 3.054 123.529 120.500 -0.042 0.000 2.522 149 R HA 0.358 4.698 4.340 0.000 0.000 0.283 149 R C -1.001 175.291 176.300 -0.012 0.000 1.074 149 R CA -0.439 55.674 56.100 0.022 0.000 0.925 149 R CB 1.066 31.408 30.300 0.070 0.000 1.205 149 R HN 0.792 nan 8.270 nan 0.000 0.436 150 D N 3.675 124.078 120.400 0.005 0.000 2.689 150 D HA -0.180 4.460 4.640 0.000 0.000 0.237 150 D C 0.673 176.970 176.300 -0.005 0.000 1.148 150 D CA 1.914 55.915 54.000 0.001 0.000 0.656 150 D CB -1.088 39.712 40.800 0.001 0.000 1.050 150 D HN 1.098 nan 8.370 nan 0.000 0.426 151 G N -2.071 106.725 108.800 -0.008 0.000 2.189 151 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 151 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 151 G C 0.505 175.406 174.900 0.001 0.000 0.975 151 G CA 1.337 46.437 45.100 0.000 0.000 0.644 151 G HN 1.317 nan 8.290 nan 0.000 0.537 152 V N -3.100 116.788 119.914 -0.042 0.000 3.155 152 V HA 0.934 5.055 4.120 0.000 0.000 0.313 152 V C 0.018 175.961 176.094 -0.252 0.000 1.162 152 V CA -1.457 60.795 62.300 -0.080 0.000 1.048 152 V CB 2.044 33.864 31.823 -0.005 0.000 1.092 152 V HN 0.735 nan 8.190 nan 0.000 0.447 153 L N 1.893 122.877 121.223 -0.399 0.000 2.317 153 L HA 0.685 5.025 4.340 0.000 0.000 0.281 153 L C -0.168 176.554 176.870 -0.247 0.000 1.024 153 L CA -0.134 54.415 54.840 -0.485 0.000 0.810 153 L CB 1.262 42.775 42.059 -0.911 0.000 1.240 153 L HN 0.770 nan 8.230 nan 0.000 0.427 154 K N 3.178 123.302 120.400 -0.460 0.000 2.208 154 K HA 0.809 5.129 4.320 0.000 0.000 0.247 154 K C -0.540 175.792 176.600 -0.447 0.000 0.953 154 K CA -0.713 55.260 56.287 -0.523 0.000 0.837 154 K CB 1.987 33.924 32.500 -0.939 0.000 1.131 154 K HN 0.795 nan 8.250 nan 0.000 0.431 155 G N 1.590 110.281 108.800 -0.181 0.000 2.707 155 G HA2 0.440 4.401 3.960 0.000 0.000 0.299 155 G HA3 0.440 4.401 3.960 0.000 0.000 0.299 155 G C -1.347 173.546 174.900 -0.012 0.000 1.442 155 G CA -0.449 44.635 45.100 -0.026 0.000 1.009 155 G HN 0.355 nan 8.290 nan 0.000 0.515 156 D N 0.368 120.806 120.400 0.064 0.000 2.498 156 D HA 0.596 5.236 4.640 0.000 0.000 0.247 156 D C -0.846 175.484 176.300 0.049 0.000 1.070 156 D CA -0.369 53.681 54.000 0.083 0.000 0.842 156 D CB 2.799 43.688 40.800 0.148 0.000 1.361 156 D HN 0.378 nan 8.370 nan 0.000 0.484 157 V N 1.768 121.686 119.914 0.007 0.000 2.817 157 V HA 0.344 4.464 4.120 0.000 0.000 0.303 157 V C -1.502 174.497 176.094 -0.158 0.000 1.151 157 V CA -0.763 61.488 62.300 -0.083 0.000 0.929 157 V CB 1.977 33.704 31.823 -0.160 0.000 1.030 157 V HN 0.466 nan 8.190 nan 0.000 0.427 158 N N 7.474 126.098 118.700 -0.126 0.000 2.406 158 N HA 0.524 5.264 4.740 0.000 0.000 0.251 158 N C -0.443 174.945 175.510 -0.204 0.000 1.069 158 N CA -0.264 52.708 53.050 -0.131 0.000 0.947 158 N CB 0.757 39.206 38.487 -0.063 0.000 1.111 158 N HN 0.555 nan 8.380 nan 0.000 0.497 159 M N 1.718 121.149 119.600 -0.281 0.000 2.578 159 M HA 0.659 5.139 4.480 0.000 0.000 0.321 159 M C -0.528 175.787 176.300 0.025 0.000 1.182 159 M CA -0.844 54.290 55.300 -0.276 0.000 0.965 159 M CB 1.777 33.899 32.600 -0.796 0.000 1.694 159 M HN 0.472 nan 8.290 nan 0.000 0.461 160 A N 2.569 125.501 122.820 0.186 0.000 2.408 160 A HA 0.715 5.035 4.320 0.000 0.000 0.295 160 A C -1.696 176.059 177.584 0.285 0.000 1.040 160 A CA -0.592 51.560 52.037 0.192 0.000 0.707 160 A CB 1.407 20.415 19.000 0.013 0.000 1.235 160 A HN 0.642 nan 8.150 nan 0.000 0.418 161 L N 2.744 124.057 121.223 0.149 0.000 2.282 161 L HA 0.569 4.909 4.340 0.000 0.000 0.288 161 L C 0.823 177.770 176.870 0.129 0.000 1.033 161 L CA 0.068 54.857 54.840 -0.084 0.000 0.807 161 L CB 1.294 43.137 42.059 -0.360 0.000 1.209 161 L HN 0.814 nan 8.230 nan 0.000 0.423 162 S N 5.527 121.283 115.700 0.093 0.000 2.548 162 S HA 0.589 5.060 4.470 0.000 0.000 0.277 162 S C -0.138 174.394 174.600 -0.114 0.000 1.315 162 S CA -0.680 57.469 58.200 -0.085 0.000 1.050 162 S CB 0.467 63.633 63.200 -0.057 0.000 0.918 162 S HN 0.527 nan 8.310 nan 0.000 0.497 163 L N 1.823 122.951 121.223 -0.158 0.000 2.334 163 L HA 0.466 4.806 4.340 0.000 0.000 0.270 163 L C 0.711 177.521 176.870 -0.100 0.000 1.018 163 L CA -1.000 53.773 54.840 -0.112 0.000 0.811 163 L CB 0.922 42.923 42.059 -0.097 0.000 1.271 163 L HN 0.713 nan 8.230 nan 0.000 0.443 164 E N 1.246 121.398 120.200 -0.081 0.000 2.529 164 E HA 0.041 4.391 4.350 0.000 0.000 0.259 164 E C 0.726 177.291 176.600 -0.059 0.000 0.966 164 E CA 0.873 57.237 56.400 -0.060 0.000 0.937 164 E CB 0.252 29.920 29.700 -0.054 0.000 0.923 164 E HN 0.880 nan 8.360 nan 0.000 0.468 165 G N 2.710 111.481 108.800 -0.048 0.000 2.225 165 G HA2 -0.158 3.802 3.960 0.000 0.000 0.264 165 G HA3 -0.158 3.802 3.960 0.000 0.000 0.264 165 G C 0.587 175.455 174.900 -0.053 0.000 1.060 165 G CA 0.331 45.406 45.100 -0.042 0.000 0.833 165 G HN 1.158 nan 8.290 nan 0.000 0.498 166 G N -1.647 107.108 108.800 -0.075 0.000 2.855 166 G HA2 0.485 4.445 3.960 0.000 0.000 0.352 166 G HA3 0.485 4.445 3.960 0.000 0.000 0.352 166 G C 1.399 176.207 174.900 -0.153 0.000 1.415 166 G CA 1.001 46.038 45.100 -0.105 0.000 0.871 166 G HN 2.753 nan 8.290 nan 0.000 0.543 167 G N -1.213 107.464 108.800 -0.205 0.000 2.860 167 G HA2 0.296 4.256 3.960 0.000 0.000 0.553 167 G HA3 0.296 4.256 3.960 0.000 0.000 0.553 167 G C -0.412 174.242 174.900 -0.410 0.000 1.439 167 G CA 0.556 45.546 45.100 -0.183 0.000 0.879 167 G HN 1.847 nan 8.290 nan 0.000 0.545 168 H N -1.311 117.802 119.070 0.071 0.000 2.821 168 H HA 0.551 5.108 4.556 0.001 0.000 0.373 168 H C -1.288 174.145 175.328 0.175 0.000 1.165 168 H CA -0.406 55.702 56.048 0.100 0.000 1.154 168 H CB 2.191 32.000 29.762 0.080 0.000 1.765 168 H HN 0.639 nan 8.280 nan 0.000 0.549 169 Y N 2.111 122.508 120.300 0.161 0.000 2.326 169 Y HA 0.348 4.898 4.550 0.001 0.000 0.331 169 Y C -0.475 175.543 175.900 0.197 0.000 0.962 169 Y CA -0.790 57.398 58.100 0.147 0.000 1.167 169 Y CB 0.662 39.183 38.460 0.102 0.000 1.148 169 Y HN 0.488 nan 8.280 nan 0.000 0.463 170 R N 4.037 124.515 120.500 -0.036 0.000 2.500 170 R HA 0.693 5.034 4.340 0.000 0.000 0.277 170 R C -1.272 174.909 176.300 -0.197 0.000 1.026 170 R CA -0.585 55.477 56.100 -0.064 0.000 1.058 170 R CB 1.400 31.698 30.300 -0.004 0.000 1.078 170 R HN 0.763 nan 8.270 nan 0.000 0.509 171 C N 1.408 120.627 119.300 -0.135 0.000 2.782 171 C HA 0.363 4.823 4.460 0.000 0.000 0.328 171 C C -1.662 173.260 174.990 -0.114 0.000 1.145 171 C CA -0.719 58.155 59.018 -0.241 0.000 1.358 171 C CB 1.553 29.041 27.740 -0.420 0.000 1.841 171 C HN 0.732 nan 8.230 nan 0.000 0.477 172 D N 3.509 123.873 120.400 -0.060 0.000 2.256 172 D HA 0.430 5.071 4.640 0.000 0.000 0.240 172 D C -0.748 175.654 176.300 0.169 0.000 1.062 172 D CA 0.284 54.293 54.000 0.014 0.000 0.832 172 D CB 0.971 41.764 40.800 -0.012 0.000 1.135 172 D HN 0.489 nan 8.370 nan 0.000 0.484 173 F N 1.547 121.387 119.950 -0.183 0.000 2.420 173 F HA 0.362 4.889 4.527 0.000 0.000 0.342 173 F C 0.916 176.624 175.800 -0.152 0.000 1.113 173 F CA -0.767 57.113 58.000 -0.201 0.000 1.059 173 F CB 1.596 40.443 39.000 -0.256 0.000 1.128 173 F HN -0.173 nan 8.300 nan 0.000 0.475 174 K N 2.895 123.283 120.400 -0.021 0.000 2.579 174 K HA 0.384 4.704 4.320 0.000 0.000 0.250 174 K C -1.136 175.375 176.600 -0.148 0.000 0.952 174 K CA -0.591 55.662 56.287 -0.056 0.000 0.857 174 K CB 2.210 34.686 32.500 -0.040 0.000 1.123 174 K HN 0.480 nan 8.250 nan 0.000 0.433 175 T N 1.238 115.665 114.554 -0.210 0.000 2.855 175 T HA 0.376 4.726 4.350 0.000 0.000 0.281 175 T C -0.264 174.197 174.700 -0.399 0.000 1.007 175 T CA -0.575 61.294 62.100 -0.385 0.000 1.009 175 T CB 1.644 70.108 68.868 -0.672 0.000 0.983 175 T HN 0.301 nan 8.240 nan 0.000 0.455 176 T N 2.876 117.223 114.554 -0.345 0.000 2.792 176 T HA 0.518 4.868 4.350 0.000 0.000 0.280 176 T C -1.137 173.438 174.700 -0.208 0.000 0.990 176 T CA -0.502 61.456 62.100 -0.236 0.000 0.960 176 T CB 0.322 69.131 68.868 -0.098 0.000 0.939 176 T HN 0.421 nan 8.240 nan 0.000 0.439 177 Y N 1.808 122.171 120.300 0.106 0.000 2.352 177 Y HA 0.559 5.110 4.550 0.000 0.000 0.339 177 Y C 0.588 176.650 175.900 0.269 0.000 0.992 177 Y CA -1.042 57.242 58.100 0.307 0.000 1.100 177 Y CB 1.458 40.129 38.460 0.351 0.000 1.192 177 Y HN 0.343 nan 8.280 nan 0.000 0.458 178 K N 2.385 123.098 120.400 0.520 0.000 2.613 178 K HA 0.685 5.006 4.320 0.000 0.000 0.248 178 K C -0.844 175.938 176.600 0.303 0.000 0.959 178 K CA -0.741 55.761 56.287 0.357 0.000 0.855 178 K CB 1.966 34.579 32.500 0.189 0.000 1.143 178 K HN 0.758 nan 8.250 nan 0.000 0.437 179 A N 2.400 125.320 122.820 0.167 0.000 2.445 179 A HA 0.118 4.439 4.320 0.000 0.000 0.242 179 A C 0.399 177.951 177.584 -0.053 0.000 1.075 179 A CA -0.065 51.906 52.037 -0.110 0.000 0.777 179 A CB 0.268 18.941 19.000 -0.546 0.000 1.013 179 A HN 0.799 nan 8.150 nan 0.000 0.493 180 K N 0.282 120.631 120.400 -0.085 0.000 2.404 180 K HA 0.058 4.378 4.320 0.000 0.000 0.194 180 K C 0.343 176.900 176.600 -0.072 0.000 1.023 180 K CA 0.652 56.902 56.287 -0.062 0.000 1.094 180 K CB -0.040 32.422 32.500 -0.063 0.000 0.841 180 K HN 0.777 nan 8.250 nan 0.000 0.523 181 K N -1.700 118.638 120.400 -0.104 0.000 2.318 181 K HA 0.394 4.714 4.320 0.000 0.000 0.265 181 K C -0.815 175.725 176.600 -0.099 0.000 1.055 181 K CA -1.002 55.233 56.287 -0.087 0.000 0.896 181 K CB 1.197 33.645 32.500 -0.087 0.000 1.479 181 K HN -0.305 nan 8.250 nan 0.000 0.449 182 V N 2.150 122.018 119.914 -0.076 0.000 2.432 182 V HA 0.339 4.459 4.120 0.000 0.000 0.271 182 V C -0.030 176.007 176.094 -0.095 0.000 1.046 182 V CA -0.445 61.815 62.300 -0.068 0.000 0.945 182 V CB 0.547 32.346 31.823 -0.039 0.000 0.992 182 V HN 0.582 nan 8.190 nan 0.000 0.471 183 V N 2.406 122.250 119.914 -0.117 0.000 3.102 183 V HA 0.710 4.830 4.120 0.000 0.000 0.312 183 V C -0.500 175.554 176.094 -0.066 0.000 1.135 183 V CA -1.224 60.993 62.300 -0.138 0.000 1.022 183 V CB 1.931 33.579 31.823 -0.292 0.000 1.056 183 V HN 0.666 nan 8.190 nan 0.000 0.436 184 Q N 1.218 120.983 119.800 -0.058 0.000 2.332 184 Q HA 0.487 4.827 4.340 0.000 0.000 0.263 184 Q C -0.894 175.113 176.000 0.012 0.000 0.979 184 Q CA 0.219 56.008 55.803 -0.023 0.000 0.885 184 Q CB 0.699 29.419 28.738 -0.030 0.000 1.218 184 Q HN 0.761 nan 8.270 nan 0.000 0.405 185 L N 6.604 127.842 121.223 0.027 0.000 2.334 185 L HA 0.569 4.910 4.340 0.000 0.000 0.277 185 L C -1.842 175.021 176.870 -0.012 0.000 1.075 185 L CA -2.132 52.723 54.840 0.025 0.000 0.804 185 L CB 1.118 43.176 42.059 -0.001 0.000 1.174 185 L HN 0.690 nan 8.230 nan 0.000 0.438 186 P HA 0.201 nan 4.420 nan 0.000 0.279 186 P C -1.175 176.151 177.300 0.043 0.000 1.252 186 P CA -0.635 62.461 63.100 -0.007 0.000 0.811 186 P CB 0.873 32.576 31.700 0.005 0.000 1.035 187 D N -0.198 120.240 120.400 0.064 0.000 2.361 187 D HA 0.033 4.673 4.640 0.000 0.000 0.239 187 D C 0.040 176.460 176.300 0.200 0.000 1.200 187 D CA 0.150 54.217 54.000 0.112 0.000 0.915 187 D CB -0.101 40.754 40.800 0.092 0.000 1.170 187 D HN 0.334 nan 8.370 nan 0.000 0.444 188 Y N 2.025 122.345 120.300 0.034 0.000 2.895 188 Y HA -0.063 4.487 4.550 0.000 0.000 0.334 188 Y C 0.930 176.751 175.900 -0.132 0.000 1.261 188 Y CA 0.983 59.046 58.100 -0.062 0.000 1.560 188 Y CB 0.075 38.470 38.460 -0.107 0.000 1.253 188 Y HN 0.400 nan 8.280 nan 0.000 0.582 189 H N 3.197 121.981 119.070 -0.477 0.000 2.883 189 H HA 0.423 4.979 4.556 0.000 0.000 0.277 189 H C -2.063 172.686 175.328 -0.965 0.000 1.451 189 H CA -1.288 54.398 56.048 -0.603 0.000 1.157 189 H CB 0.642 30.270 29.762 -0.222 0.000 1.851 189 H HN 0.502 nan 8.280 nan 0.000 0.566 190 F N -0.237 119.565 119.950 -0.247 0.000 2.563 190 F HA 0.577 5.104 4.527 0.000 0.000 0.316 190 F C -0.391 175.174 175.800 -0.392 0.000 1.076 190 F CA -1.057 56.699 58.000 -0.408 0.000 0.921 190 F CB 2.598 41.231 39.000 -0.612 0.000 1.209 190 F HN 0.268 nan 8.300 nan 0.000 0.462 191 V N 1.857 121.707 119.914 -0.105 0.000 2.482 191 V HA 0.298 4.419 4.120 0.000 0.000 0.295 191 V C -1.030 174.952 176.094 -0.186 0.000 1.026 191 V CA -0.878 61.311 62.300 -0.186 0.000 0.856 191 V CB 1.616 33.264 31.823 -0.291 0.000 1.001 191 V HN 0.594 nan 8.190 nan 0.000 0.424 192 D N 3.546 123.920 120.400 -0.044 0.000 2.350 192 D HA 0.383 5.023 4.640 0.000 0.000 0.249 192 D C -0.195 175.977 176.300 -0.214 0.000 1.119 192 D CA 0.211 54.203 54.000 -0.014 0.000 0.886 192 D CB 0.565 41.417 40.800 0.088 0.000 1.195 192 D HN 0.489 nan 8.370 nan 0.000 0.437 193 H N 0.959 120.040 119.070 0.018 0.000 2.637 193 H HA 0.328 4.884 4.556 0.001 0.000 0.363 193 H C -0.889 174.412 175.328 -0.044 0.000 1.131 193 H CA -0.498 55.528 56.048 -0.036 0.000 1.183 193 H CB 1.816 31.529 29.762 -0.082 0.000 1.637 193 H HN 0.476 nan 8.280 nan 0.000 0.531 194 H N 2.265 121.244 119.070 -0.151 0.000 2.924 194 H HA 0.458 5.014 4.556 0.000 0.000 0.333 194 H C -1.436 173.816 175.328 -0.126 0.000 0.979 194 H CA -0.471 55.451 56.048 -0.210 0.000 1.326 194 H CB 0.906 30.360 29.762 -0.514 0.000 1.600 194 H HN 0.539 nan 8.280 nan 0.000 0.520 195 I N 4.203 124.639 120.570 -0.224 0.000 2.545 195 I HA 0.419 4.589 4.170 0.000 0.000 0.292 195 I C -1.375 174.744 176.117 0.004 0.000 1.040 195 I CA -0.508 60.779 61.300 -0.021 0.000 1.068 195 I CB 1.497 39.525 38.000 0.047 0.000 1.251 195 I HN 0.768 nan 8.210 nan 0.000 0.424 196 E N 7.307 127.590 120.200 0.139 0.000 2.291 196 E HA 0.365 4.715 4.350 0.000 0.000 0.276 196 E C -1.440 175.287 176.600 0.211 0.000 0.896 196 E CA -0.679 55.821 56.400 0.166 0.000 0.774 196 E CB 1.872 31.682 29.700 0.183 0.000 1.227 196 E HN 0.580 nan 8.360 nan 0.000 0.413 197 I N 5.727 126.422 120.570 0.209 0.000 2.406 197 I HA 0.013 4.183 4.170 0.000 0.000 0.293 197 I C 1.409 177.621 176.117 0.157 0.000 1.101 197 I CA -0.011 61.407 61.300 0.197 0.000 1.334 197 I CB 0.453 38.588 38.000 0.226 0.000 1.421 197 I HN 0.428 nan 8.210 nan 0.000 0.513 198 K N 3.867 124.341 120.400 0.125 0.000 2.167 198 K HA 0.014 4.335 4.320 0.000 0.000 0.203 198 K C 0.603 177.214 176.600 0.017 0.000 1.052 198 K CA 0.642 56.974 56.287 0.075 0.000 0.956 198 K CB 0.099 32.634 32.500 0.059 0.000 0.735 198 K HN 0.755 nan 8.250 nan 0.000 0.451 199 S N -0.098 115.600 115.700 -0.003 0.000 2.588 199 S HA 0.511 4.981 4.470 0.000 0.000 0.269 199 S C -1.153 173.378 174.600 -0.115 0.000 1.157 199 S CA -1.091 57.041 58.200 -0.113 0.000 0.824 199 S CB 1.657 64.783 63.200 -0.124 0.000 1.126 199 S HN 0.460 nan 8.310 nan 0.000 0.464 200 H N -1.659 117.263 119.070 -0.247 0.000 3.068 200 H HA 0.683 5.239 4.556 0.000 0.000 0.342 200 H C -1.711 173.394 175.328 -0.372 0.000 1.284 200 H CA -0.805 55.008 56.048 -0.391 0.000 1.181 200 H CB 0.153 29.475 29.762 -0.734 0.000 1.898 200 H HN 0.639 nan 8.280 nan 0.000 0.540 201 D N 0.501 120.775 120.400 -0.210 0.000 2.383 201 D HA 0.119 4.759 4.640 0.000 0.000 0.248 201 D C 1.223 177.457 176.300 -0.110 0.000 1.170 201 D CA -0.871 53.027 54.000 -0.170 0.000 0.977 201 D CB 1.230 41.964 40.800 -0.111 0.000 1.120 201 D HN 0.737 nan 8.370 nan 0.000 0.481 202 K N -0.374 119.977 120.400 -0.080 0.000 2.077 202 K HA -0.257 4.063 4.320 0.000 0.000 0.213 202 K C 0.673 177.279 176.600 0.009 0.000 1.051 202 K CA 2.188 58.459 56.287 -0.028 0.000 0.929 202 K CB -0.176 32.311 32.500 -0.022 0.000 0.715 202 K HN 0.644 nan 8.250 nan 0.000 0.451 203 D N -1.948 118.461 120.400 0.015 0.000 2.368 203 D HA -0.062 4.579 4.640 0.000 0.000 0.218 203 D C -0.485 175.921 176.300 0.176 0.000 1.112 203 D CA -0.322 53.732 54.000 0.092 0.000 0.834 203 D CB -0.275 40.543 40.800 0.029 0.000 0.953 203 D HN 0.366 nan 8.370 nan 0.000 0.505 204 Y N -0.606 119.637 120.300 -0.096 0.000 4.490 204 Y HA -0.311 4.239 4.550 -0.000 0.000 0.233 204 Y C 1.928 177.746 175.900 -0.136 0.000 1.101 204 Y CA 0.505 58.479 58.100 -0.209 0.000 2.010 204 Y CB -2.592 35.675 38.460 -0.323 0.000 1.622 204 Y HN 0.189 nan 8.280 nan 0.000 0.675 205 S N -0.370 115.346 115.700 0.027 0.000 2.399 205 S HA -0.061 4.410 4.470 0.000 0.000 0.231 205 S C 0.609 175.213 174.600 0.007 0.000 1.022 205 S CA 1.476 59.696 58.200 0.034 0.000 0.983 205 S CB -0.082 63.127 63.200 0.014 0.000 0.803 205 S HN 0.566 nan 8.310 nan 0.000 0.480 206 N N -0.483 118.188 118.700 -0.049 0.000 2.314 206 N HA 0.587 5.327 4.740 0.000 0.000 0.294 206 N C -1.809 173.623 175.510 -0.130 0.000 1.029 206 N CA -0.468 52.541 53.050 -0.069 0.000 0.845 206 N CB 2.249 40.700 38.487 -0.062 0.000 1.321 206 N HN -0.055 nan 8.380 nan 0.000 0.481 207 V N 1.666 121.499 119.914 -0.135 0.000 2.808 207 V HA 0.428 4.548 4.120 0.000 0.000 0.308 207 V C -0.837 175.211 176.094 -0.078 0.000 1.099 207 V CA -0.973 61.226 62.300 -0.167 0.000 0.920 207 V CB 2.067 33.653 31.823 -0.395 0.000 1.014 207 V HN 0.711 nan 8.190 nan 0.000 0.425 208 N N 4.662 123.340 118.700 -0.036 0.000 2.417 208 N HA 0.541 5.282 4.740 0.000 0.000 0.274 208 N C -1.639 173.911 175.510 0.067 0.000 0.987 208 N CA -0.412 52.642 53.050 0.007 0.000 0.912 208 N CB 1.612 40.098 38.487 -0.001 0.000 1.177 208 N HN 0.632 nan 8.380 nan 0.000 0.490 209 L N 3.075 124.356 121.223 0.097 0.000 2.365 209 L HA 0.394 4.734 4.340 0.000 0.000 0.273 209 L C -1.138 175.847 176.870 0.192 0.000 1.000 209 L CA -0.771 54.167 54.840 0.164 0.000 0.819 209 L CB 1.662 43.835 42.059 0.190 0.000 1.284 209 L HN 0.702 nan 8.230 nan 0.000 0.418 210 H N 3.113 122.254 119.070 0.120 0.000 2.690 210 H HA 0.522 5.079 4.556 0.000 0.000 0.368 210 H C -1.415 173.999 175.328 0.144 0.000 1.150 210 H CA -0.333 55.785 56.048 0.118 0.000 1.174 210 H CB 1.913 31.753 29.762 0.130 0.000 1.684 210 H HN 0.565 nan 8.280 nan 0.000 0.538 211 E N 2.594 122.563 120.200 -0.385 0.000 2.331 211 E HA 0.221 4.571 4.350 0.000 0.000 0.275 211 E C -1.690 174.809 176.600 -0.169 0.000 0.895 211 E CA -0.959 55.355 56.400 -0.143 0.000 0.753 211 E CB 1.519 31.206 29.700 -0.021 0.000 1.216 211 E HN 0.869 nan 8.360 nan 0.000 0.434 212 H N 0.417 119.521 119.070 0.056 0.000 2.771 212 H HA 0.827 5.383 4.556 0.000 0.000 0.361 212 H C -1.741 173.651 175.328 0.107 0.000 1.108 212 H CA -0.684 55.413 56.048 0.081 0.000 1.201 212 H CB 1.800 31.642 29.762 0.133 0.000 1.681 212 H HN 0.479 nan 8.280 nan 0.000 0.534 213 A N 2.794 125.729 122.820 0.191 0.000 2.449 213 A HA 0.699 5.019 4.320 0.000 0.000 0.302 213 A C -1.313 176.299 177.584 0.046 0.000 1.048 213 A CA -0.927 51.130 52.037 0.033 0.000 0.708 213 A CB 1.453 20.419 19.000 -0.056 0.000 1.274 213 A HN 0.765 nan 8.150 nan 0.000 0.410 214 E N 0.625 120.819 120.200 -0.011 0.000 2.263 214 E HA 0.600 4.950 4.350 0.000 0.000 0.268 214 E C -0.386 176.200 176.600 -0.023 0.000 0.884 214 E CA -0.364 56.042 56.400 0.010 0.000 0.766 214 E CB 2.015 31.756 29.700 0.069 0.000 1.196 214 E HN 0.951 nan 8.360 nan 0.000 0.416 215 A N 2.934 125.644 122.820 -0.183 0.000 2.340 215 A HA 0.716 5.036 4.320 0.000 0.000 0.268 215 A C -0.613 176.983 177.584 0.019 0.000 1.100 215 A CA -0.190 51.685 52.037 -0.270 0.000 0.803 215 A CB -0.018 18.386 19.000 -0.993 0.000 1.043 215 A HN 0.848 nan 8.150 nan 0.000 0.488 216 H N -2.222 116.868 119.070 0.033 0.000 3.017 216 H HA 0.595 5.151 4.556 0.000 0.000 0.346 216 H C 0.030 175.518 175.328 0.266 0.000 1.286 216 H CA -0.193 55.920 56.048 0.109 0.000 1.120 216 H CB 1.009 30.824 29.762 0.087 0.000 1.860 216 H HN 0.211 nan 8.280 nan 0.000 0.542 217 S N -0.189 115.690 115.700 0.298 0.000 2.470 217 S HA 0.067 4.538 4.470 0.000 0.000 0.222 217 S C 0.111 174.972 174.600 0.436 0.000 1.024 217 S CA 0.228 58.602 58.200 0.289 0.000 0.931 217 S CB 0.064 63.374 63.200 0.183 0.000 0.791 217 S HN 0.529 nan 8.310 nan 0.000 0.513 218 E N 0.420 120.864 120.200 0.407 0.000 2.320 218 E HA 0.426 4.776 4.350 0.000 0.000 0.264 218 E C -1.048 175.606 176.600 0.090 0.000 0.923 218 E CA -0.620 55.948 56.400 0.280 0.000 0.796 218 E CB 1.394 31.186 29.700 0.153 0.000 1.262 218 E HN 0.090 nan 8.360 nan 0.000 0.428 219 L N 3.198 124.316 121.223 -0.175 0.000 2.261 219 L HA 0.325 4.665 4.340 0.000 0.000 0.289 219 L C -1.770 175.027 176.870 -0.121 0.000 1.059 219 L CA -1.360 53.303 54.840 -0.295 0.000 0.816 219 L CB 0.458 42.254 42.059 -0.438 0.000 1.191 219 L HN 0.306 nan 8.230 nan 0.000 0.431 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.010 63.100 -0.150 0.000 0.800 220 P CB 0.000 31.590 31.700 -0.183 0.000 0.726