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 3bts_1_B DATA FIRST_RESID 15 DATA SEQUENCE AAPIRVGFVG LNAAKGWAIK THYPAILQLS SQFQITALYS PKIETSIATI DATA SEQUENCE QRLKLSNATA FPTLESFASS STIDMIVIAI QVASHYEVVM PLLEFSKNNP DATA SEQUENCE NLKYLFVEWA LACSLDQAES IYKAAAERGV QTIISLQGRK SPYILRAKEL DATA SEQUENCE ISQGYIGDIN SIEIAGNGGW YGYERPVKSP KYIYEIGNGV DLVTTTFGHT DATA SEQUENCE IDILQYMTSS YFSRINAMVF NNIPEQELID ERGNRLGQRV PKTVPDHLLF DATA SEQUENCE QGTLLNGNVP VSCSFKGGXX XXXXXKNLVI DIHGTKRDLK LEGDAXXAEI DATA SEQUENCE SNLVLYYSXX XXXXXXXXXX XXXXXXXXXD AGKEIMEVYH LRNYNAIVGN DATA SEQUENCE IHRLYQSISD FHFNTKKIPE LPSQFVMQGF DFEGFPTLMD ALILHRLIES DATA SEQUENCE VYKSNMMGST LNVSNISHYS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.665 177.584 0.135 0.000 1.274 15 A CA 0.000 52.116 52.037 0.132 0.000 0.836 15 A CB 0.000 19.058 19.000 0.098 0.000 0.831 16 A N 0.808 123.753 122.820 0.209 0.000 2.294 16 A HA 0.745 5.064 4.320 -0.000 0.000 0.330 16 A C -2.662 175.088 177.584 0.276 0.000 1.133 16 A CA -1.454 50.685 52.037 0.169 0.000 0.836 16 A CB -0.313 18.762 19.000 0.124 0.000 1.190 16 A HN 0.261 nan 8.150 nan 0.000 0.492 17 P HA 0.167 nan 4.420 nan 0.000 0.269 17 P C -0.719 176.664 177.300 0.139 0.000 1.217 17 P CA 0.143 63.351 63.100 0.179 0.000 0.783 17 P CB 0.262 32.021 31.700 0.099 0.000 0.898 18 I N 2.176 122.758 120.570 0.019 0.000 2.379 18 I HA 0.158 4.327 4.170 -0.000 0.000 0.290 18 I C 0.958 177.144 176.117 0.116 0.000 1.063 18 I CA -0.281 60.985 61.300 -0.057 0.000 1.351 18 I CB 0.261 38.080 38.000 -0.303 0.000 1.410 18 I HN 0.145 nan 8.210 nan 0.000 0.505 19 R N 5.430 125.993 120.500 0.105 0.000 2.288 19 R HA 0.348 4.688 4.340 -0.000 0.000 0.330 19 R C -0.853 175.535 176.300 0.147 0.000 1.069 19 R CA -0.345 55.832 56.100 0.129 0.000 0.941 19 R CB 0.701 31.052 30.300 0.086 0.000 0.998 19 R HN 0.386 nan 8.270 nan 0.000 0.452 20 V N 2.780 122.814 119.914 0.199 0.000 2.370 20 V HA 0.389 4.509 4.120 -0.000 0.000 0.283 20 V C 0.726 176.928 176.094 0.180 0.000 1.023 20 V CA -0.799 61.614 62.300 0.189 0.000 0.857 20 V CB 1.680 33.660 31.823 0.262 0.000 0.985 20 V HN 0.904 nan 8.190 nan 0.000 0.443 21 G N 3.566 112.429 108.800 0.107 0.000 2.322 21 G HA2 0.599 4.559 3.960 -0.000 0.000 0.309 21 G HA3 0.599 4.559 3.960 -0.000 0.000 0.309 21 G C -1.225 173.878 174.900 0.339 0.000 1.121 21 G CA -0.218 45.031 45.100 0.248 0.000 0.886 21 G HN 0.414 nan 8.290 nan 0.000 0.447 22 F N 2.100 122.281 119.950 0.385 0.000 2.444 22 F HA 0.447 4.974 4.527 -0.000 0.000 0.342 22 F C 0.054 175.835 175.800 -0.031 0.000 1.121 22 F CA -0.588 57.506 58.000 0.156 0.000 0.997 22 F CB 2.533 41.575 39.000 0.071 0.000 1.130 22 F HN 0.216 nan 8.300 nan 0.000 0.454 23 V N 3.804 123.795 119.914 0.127 0.000 2.313 23 V HA 0.598 4.718 4.120 -0.000 0.000 0.278 23 V C 0.427 176.576 176.094 0.091 0.000 1.017 23 V CA 0.073 62.368 62.300 -0.007 0.000 0.823 23 V CB 0.729 32.517 31.823 -0.059 0.000 1.010 23 V HN 1.006 nan 8.190 nan 0.000 0.443 24 G N 4.409 113.235 108.800 0.043 0.000 2.205 24 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.180 24 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.180 24 G C -0.330 174.547 174.900 -0.039 0.000 1.004 24 G CA -0.173 44.941 45.100 0.023 0.000 0.670 24 G HN 0.657 nan 8.290 nan 0.000 0.496 25 L N 1.938 123.101 121.223 -0.100 0.000 2.361 25 L HA 0.713 5.053 4.340 -0.000 0.000 0.278 25 L C 0.014 176.748 176.870 -0.227 0.000 1.113 25 L CA -0.307 54.327 54.840 -0.342 0.000 0.849 25 L CB 0.537 42.188 42.059 -0.680 0.000 1.155 25 L HN 0.331 nan 8.230 nan 0.000 0.452 26 N N 3.073 121.647 118.700 -0.210 0.000 2.478 26 N HA 0.481 5.221 4.740 -0.000 0.000 0.291 26 N C 0.360 175.774 175.510 -0.161 0.000 1.090 26 N CA 0.096 53.052 53.050 -0.157 0.000 0.911 26 N CB 1.690 40.115 38.487 -0.102 0.000 1.546 26 N HN 0.723 nan 8.380 nan 0.000 0.500 27 A N 2.722 125.441 122.820 -0.169 0.000 2.067 27 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 27 A C 1.910 179.435 177.584 -0.098 0.000 1.158 27 A CA 1.649 53.587 52.037 -0.164 0.000 0.661 27 A CB -0.410 18.487 19.000 -0.171 0.000 0.801 27 A HN 0.722 nan 8.150 nan 0.000 0.452 28 A N -0.225 122.549 122.820 -0.077 0.000 1.930 28 A HA 0.227 4.547 4.320 -0.000 0.000 0.215 28 A C 1.088 178.655 177.584 -0.027 0.000 1.176 28 A CA 1.379 53.389 52.037 -0.046 0.000 0.632 28 A CB -0.049 18.927 19.000 -0.040 0.000 0.819 28 A HN 0.671 nan 8.150 nan 0.000 0.445 29 K N -4.026 116.358 120.400 -0.027 0.000 2.571 29 K HA 0.578 4.898 4.320 -0.000 0.000 0.289 29 K C -0.164 176.444 176.600 0.015 0.000 1.028 29 K CA -0.518 55.772 56.287 0.005 0.000 0.895 29 K CB 0.736 33.248 32.500 0.019 0.000 1.534 29 K HN 1.406 nan 8.250 nan 0.000 0.421 30 G N -0.220 108.621 108.800 0.067 0.000 2.541 30 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 30 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 30 G C -0.446 174.563 174.900 0.181 0.000 1.286 30 G CA -0.202 44.969 45.100 0.118 0.000 0.894 30 G HN 0.886 nan 8.290 nan 0.000 0.575 31 W N 0.636 121.959 121.300 0.039 0.000 2.443 31 W HA 0.162 4.822 4.660 -0.000 0.000 0.296 31 W C 2.233 178.798 176.519 0.078 0.000 1.202 31 W CA 2.081 59.470 57.345 0.072 0.000 1.312 31 W CB -0.321 29.200 29.460 0.101 0.000 1.120 31 W HN 1.012 nan 8.180 nan 0.000 0.536 32 A N 0.672 123.485 122.820 -0.012 0.000 2.015 32 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 32 A C 1.776 179.246 177.584 -0.190 0.000 1.163 32 A CA 1.516 53.446 52.037 -0.179 0.000 0.646 32 A CB -0.806 18.039 19.000 -0.259 0.000 0.806 32 A HN 0.293 nan 8.150 nan 0.000 0.448 33 I N -0.608 119.869 120.570 -0.156 0.000 2.617 33 I HA -0.063 4.107 4.170 -0.000 0.000 0.256 33 I C 1.821 177.896 176.117 -0.071 0.000 1.167 33 I CA 1.409 62.640 61.300 -0.115 0.000 1.469 33 I CB -0.203 37.730 38.000 -0.113 0.000 1.098 33 I HN 0.211 nan 8.210 nan 0.000 0.436 34 K N -0.732 119.574 120.400 -0.156 0.000 2.305 34 K HA 0.033 4.353 4.320 -0.000 0.000 0.199 34 K C 1.626 178.056 176.600 -0.283 0.000 1.047 34 K CA 1.479 57.655 56.287 -0.185 0.000 0.976 34 K CB 0.052 32.442 32.500 -0.183 0.000 0.765 34 K HN 0.545 nan 8.250 nan 0.000 0.474 35 T N -3.136 111.184 114.554 -0.389 0.000 3.272 35 T HA 0.073 4.423 4.350 -0.000 0.000 0.247 35 T C 1.724 176.302 174.700 -0.205 0.000 0.990 35 T CA -0.221 61.637 62.100 -0.403 0.000 1.213 35 T CB -0.397 67.981 68.868 -0.816 0.000 1.124 35 T HN 0.046 nan 8.240 nan 0.000 0.401 36 H N -0.300 118.643 119.070 -0.211 0.000 2.321 36 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 36 H C 2.136 177.329 175.328 -0.225 0.000 1.087 36 H CA 2.017 58.039 56.048 -0.044 0.000 1.319 36 H CB -0.172 29.723 29.762 0.221 0.000 1.379 36 H HN 0.479 nan 8.280 nan 0.000 0.501 37 Y N 1.988 122.176 120.300 -0.186 0.000 2.089 37 Y HA -0.127 4.423 4.550 -0.000 0.000 0.282 37 Y C -0.660 175.105 175.900 -0.225 0.000 1.139 37 Y CA 1.092 59.050 58.100 -0.237 0.000 1.123 37 Y CB -0.986 37.329 38.460 -0.242 0.000 0.980 37 Y HN 0.093 nan 8.280 nan 0.000 0.493 38 P HA -0.272 nan 4.420 nan 0.000 0.217 38 P C 1.196 178.233 177.300 -0.438 0.000 1.148 38 P CA 2.502 65.323 63.100 -0.465 0.000 0.834 38 P CB -0.307 31.251 31.700 -0.236 0.000 0.783 39 A N -0.569 121.970 122.820 -0.470 0.000 1.841 39 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 39 A C 2.175 179.370 177.584 -0.648 0.000 1.195 39 A CA 1.422 53.065 52.037 -0.656 0.000 0.611 39 A CB -1.566 16.998 19.000 -0.727 0.000 0.835 39 A HN 0.098 nan 8.150 nan 0.000 0.443 40 I N -0.563 119.596 120.570 -0.685 0.000 2.423 40 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 40 I C 2.377 178.349 176.117 -0.240 0.000 1.151 40 I CA 0.875 61.916 61.300 -0.432 0.000 1.421 40 I CB -0.283 37.557 38.000 -0.266 0.000 1.079 40 I HN 0.340 nan 8.210 nan 0.000 0.431 41 L N 0.636 121.616 121.223 -0.405 0.000 2.005 41 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 41 L C 2.528 179.285 176.870 -0.187 0.000 1.072 41 L CA 1.858 56.486 54.840 -0.354 0.000 0.744 41 L CB -0.682 41.000 42.059 -0.628 0.000 0.895 41 L HN 0.141 nan 8.230 nan 0.000 0.433 42 Q N -0.598 119.085 119.800 -0.195 0.000 2.124 42 Q HA -0.089 4.250 4.340 -0.000 0.000 0.202 42 Q C 0.974 176.966 176.000 -0.013 0.000 0.977 42 Q CA 1.427 57.189 55.803 -0.069 0.000 0.850 42 Q CB -0.079 28.663 28.738 0.006 0.000 0.901 42 Q HN 0.542 nan 8.270 nan 0.000 0.429 43 L N 0.708 121.917 121.223 -0.023 0.000 3.064 43 L HA 0.217 4.557 4.340 -0.000 0.000 0.233 43 L C 1.161 178.120 176.870 0.149 0.000 1.333 43 L CA -0.138 54.768 54.840 0.110 0.000 1.140 43 L CB 0.204 42.411 42.059 0.247 0.000 1.519 43 L HN 0.176 nan 8.230 nan 0.000 0.493 44 S N -2.154 113.590 115.700 0.073 0.000 2.419 44 S HA -0.173 4.296 4.470 -0.000 0.000 0.235 44 S C 1.935 176.573 174.600 0.063 0.000 1.019 44 S CA 1.288 59.534 58.200 0.076 0.000 0.982 44 S CB -0.191 63.034 63.200 0.042 0.000 0.789 44 S HN 0.472 nan 8.310 nan 0.000 0.490 45 S N 1.614 117.330 115.700 0.028 0.000 2.474 45 S HA -0.019 4.451 4.470 -0.000 0.000 0.235 45 S C 1.605 176.157 174.600 -0.080 0.000 0.997 45 S CA 1.084 59.264 58.200 -0.032 0.000 0.949 45 S CB -0.169 62.992 63.200 -0.064 0.000 0.766 45 S HN 0.714 nan 8.310 nan 0.000 0.517 46 Q N -1.560 118.227 119.800 -0.022 0.000 2.210 46 Q HA 0.361 4.701 4.340 -0.000 0.000 0.252 46 Q C -0.710 175.140 176.000 -0.249 0.000 0.811 46 Q CA 0.113 55.864 55.803 -0.087 0.000 0.953 46 Q CB 0.951 29.655 28.738 -0.056 0.000 1.136 46 Q HN 0.354 nan 8.270 nan 0.000 0.491 47 F N 0.897 120.935 119.950 0.147 0.000 2.556 47 F HA 0.515 5.042 4.527 -0.000 0.000 0.314 47 F C -0.467 175.397 175.800 0.105 0.000 1.106 47 F CA -0.918 57.159 58.000 0.128 0.000 0.911 47 F CB 2.071 41.129 39.000 0.097 0.000 1.190 47 F HN -0.269 nan 8.300 nan 0.000 0.448 48 Q N 3.724 123.707 119.800 0.306 0.000 2.271 48 Q HA 0.455 4.795 4.340 -0.000 0.000 0.268 48 Q C -0.813 175.330 176.000 0.240 0.000 1.021 48 Q CA -0.507 55.432 55.803 0.227 0.000 0.802 48 Q CB 3.311 32.146 28.738 0.161 0.000 1.282 48 Q HN 0.671 nan 8.270 nan 0.000 0.431 49 I N 2.341 123.057 120.570 0.242 0.000 2.436 49 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 49 I C 1.373 177.618 176.117 0.213 0.000 1.083 49 I CA 0.416 61.874 61.300 0.263 0.000 1.372 49 I CB 0.779 38.947 38.000 0.280 0.000 1.408 49 I HN 0.670 nan 8.210 nan 0.000 0.516 50 T N 1.709 116.392 114.554 0.214 0.000 3.003 50 T HA 0.512 4.862 4.350 -0.000 0.000 0.261 50 T C 0.277 175.136 174.700 0.265 0.000 1.003 50 T CA -0.133 62.083 62.100 0.194 0.000 0.917 50 T CB 0.560 69.517 68.868 0.148 0.000 1.084 50 T HN 0.608 nan 8.240 nan 0.000 0.522 51 A N 1.281 124.295 122.820 0.323 0.000 2.491 51 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 51 A C -1.333 176.625 177.584 0.622 0.000 1.047 51 A CA -0.846 51.487 52.037 0.493 0.000 0.735 51 A CB 1.034 20.176 19.000 0.237 0.000 1.281 51 A HN 0.367 nan 8.150 nan 0.000 0.398 52 L N 1.910 123.465 121.223 0.553 0.000 2.342 52 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 52 L C -0.985 176.015 176.870 0.218 0.000 1.008 52 L CA -0.886 54.149 54.840 0.324 0.000 0.818 52 L CB 2.043 44.201 42.059 0.164 0.000 1.296 52 L HN 0.817 nan 8.230 nan 0.000 0.427 53 Y N 1.309 121.416 120.300 -0.323 0.000 2.373 53 Y HA 0.574 5.124 4.550 -0.000 0.000 0.336 53 Y C -0.778 174.985 175.900 -0.228 0.000 0.979 53 Y CA -0.472 57.415 58.100 -0.355 0.000 1.080 53 Y CB 2.026 40.007 38.460 -0.800 0.000 1.190 53 Y HN 0.597 nan 8.280 nan 0.000 0.446 54 S N 6.305 121.459 115.700 -0.910 0.000 2.634 54 S HA 0.417 4.886 4.470 -0.000 0.000 0.296 54 S C -2.295 171.672 174.600 -1.054 0.000 1.104 54 S CA -1.395 56.326 58.200 -0.797 0.000 0.920 54 S CB 2.147 65.127 63.200 -0.367 0.000 1.111 54 S HN 0.566 nan 8.310 nan 0.000 0.493 55 P HA 0.023 nan 4.420 nan 0.000 0.217 55 P C -0.260 176.913 177.300 -0.211 0.000 1.151 55 P CA 1.022 63.927 63.100 -0.325 0.000 0.828 55 P CB 0.187 31.796 31.700 -0.151 0.000 0.788 56 K N 0.094 120.374 120.400 -0.200 0.000 2.263 56 K HA 0.218 4.538 4.320 -0.000 0.000 0.272 56 K C 0.856 177.378 176.600 -0.131 0.000 1.033 56 K CA -0.355 55.857 56.287 -0.125 0.000 0.884 56 K CB 0.914 33.358 32.500 -0.094 0.000 1.107 56 K HN 0.003 nan 8.250 nan 0.000 0.460 57 I N 2.863 123.382 120.570 -0.084 0.000 2.493 57 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 57 I C 1.029 177.116 176.117 -0.051 0.000 1.160 57 I CA 1.476 62.742 61.300 -0.057 0.000 1.445 57 I CB 0.370 38.363 38.000 -0.011 0.000 1.086 57 I HN 0.605 nan 8.210 nan 0.000 0.433 58 E N 0.339 120.509 120.200 -0.050 0.000 2.110 58 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 58 E C 1.991 178.559 176.600 -0.053 0.000 0.988 58 E CA 2.015 58.389 56.400 -0.044 0.000 0.804 58 E CB -0.588 29.089 29.700 -0.039 0.000 0.745 58 E HN 0.505 nan 8.360 nan 0.000 0.458 59 T N -0.296 114.216 114.554 -0.069 0.000 2.851 59 T HA -0.059 4.291 4.350 -0.000 0.000 0.262 59 T C 2.049 176.701 174.700 -0.081 0.000 1.043 59 T CA 1.056 63.109 62.100 -0.077 0.000 1.140 59 T CB -0.345 68.468 68.868 -0.091 0.000 0.872 59 T HN 0.039 nan 8.240 nan 0.000 0.446 60 S N 1.932 117.581 115.700 -0.085 0.000 2.365 60 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 60 S C 2.069 176.647 174.600 -0.038 0.000 1.039 60 S CA 1.256 59.420 58.200 -0.060 0.000 1.033 60 S CB -0.585 62.594 63.200 -0.035 0.000 0.887 60 S HN 0.433 nan 8.310 nan 0.000 0.447 61 I N 1.941 122.491 120.570 -0.033 0.000 2.142 61 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 61 I C 2.801 178.895 176.117 -0.038 0.000 1.078 61 I CA 1.110 62.394 61.300 -0.028 0.000 1.343 61 I CB -0.683 37.302 38.000 -0.026 0.000 1.046 61 I HN 0.275 nan 8.210 nan 0.000 0.405 62 A N 0.457 123.250 122.820 -0.046 0.000 1.927 62 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 62 A C 2.399 179.944 177.584 -0.065 0.000 1.185 62 A CA 2.800 54.807 52.037 -0.051 0.000 0.639 62 A CB -1.286 17.683 19.000 -0.052 0.000 0.820 62 A HN 0.428 nan 8.150 nan 0.000 0.451 63 T N 0.174 114.680 114.554 -0.081 0.000 2.708 63 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 63 T C 1.758 176.390 174.700 -0.114 0.000 1.037 63 T CA 1.495 63.526 62.100 -0.116 0.000 1.146 63 T CB -0.424 68.362 68.868 -0.135 0.000 0.865 63 T HN 0.450 nan 8.240 nan 0.000 0.435 64 I N 1.473 122.000 120.570 -0.072 0.000 2.423 64 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 64 I C 2.713 178.804 176.117 -0.044 0.000 1.151 64 I CA 1.454 62.725 61.300 -0.048 0.000 1.421 64 I CB -0.356 37.638 38.000 -0.011 0.000 1.079 64 I HN 0.394 nan 8.210 nan 0.000 0.431 65 Q N 0.982 120.755 119.800 -0.045 0.000 2.165 65 Q HA -0.067 4.273 4.340 -0.000 0.000 0.197 65 Q C 2.203 178.179 176.000 -0.041 0.000 0.952 65 Q CA 0.856 56.639 55.803 -0.034 0.000 0.848 65 Q CB -0.327 28.394 28.738 -0.028 0.000 0.931 65 Q HN 0.244 nan 8.270 nan 0.000 0.470 66 R N -0.317 120.148 120.500 -0.059 0.000 2.096 66 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 66 R C 1.125 177.382 176.300 -0.071 0.000 1.127 66 R CA 1.082 57.144 56.100 -0.062 0.000 0.968 66 R CB -0.064 30.189 30.300 -0.078 0.000 0.861 66 R HN 0.272 nan 8.270 nan 0.000 0.440 67 L N 0.837 121.994 121.223 -0.110 0.000 2.607 67 L HA 0.102 4.442 4.340 -0.000 0.000 0.228 67 L C 0.113 176.966 176.870 -0.030 0.000 1.123 67 L CA 0.680 55.446 54.840 -0.122 0.000 0.890 67 L CB -0.504 41.350 42.059 -0.342 0.000 1.103 67 L HN 0.106 nan 8.230 nan 0.000 0.468 68 K N 0.538 120.925 120.400 -0.021 0.000 3.311 68 K HA -0.196 4.124 4.320 -0.000 0.000 0.270 68 K C -0.095 176.519 176.600 0.023 0.000 0.927 68 K CA 0.213 56.503 56.287 0.006 0.000 0.706 68 K CB -1.718 30.794 32.500 0.020 0.000 1.418 68 K HN 0.254 nan 8.250 nan 0.000 0.459 69 L N 1.755 122.985 121.223 0.011 0.000 2.415 69 L HA 0.005 4.344 4.340 -0.000 0.000 0.269 69 L C 1.600 178.498 176.870 0.047 0.000 1.244 69 L CA -0.034 54.829 54.840 0.039 0.000 1.113 69 L CB 0.104 42.180 42.059 0.027 0.000 1.352 69 L HN 0.346 nan 8.230 nan 0.000 0.433 70 S N -0.043 115.687 115.700 0.050 0.000 2.528 70 S HA -0.146 4.324 4.470 -0.000 0.000 0.244 70 S C 1.080 175.711 174.600 0.050 0.000 0.982 70 S CA 0.919 59.145 58.200 0.043 0.000 0.953 70 S CB -0.323 62.901 63.200 0.040 0.000 0.754 70 S HN 0.746 nan 8.310 nan 0.000 0.529 71 N N 0.550 119.291 118.700 0.068 0.000 2.177 71 N HA 0.378 5.118 4.740 -0.000 0.000 0.218 71 N C -0.200 175.369 175.510 0.099 0.000 1.182 71 N CA -0.030 53.068 53.050 0.079 0.000 0.882 71 N CB 0.714 39.255 38.487 0.090 0.000 1.052 71 N HN 0.370 nan 8.380 nan 0.000 0.519 72 A N 0.984 123.862 122.820 0.096 0.000 2.331 72 A HA 0.485 4.805 4.320 -0.000 0.000 0.283 72 A C -0.003 177.648 177.584 0.112 0.000 1.142 72 A CA 0.155 52.269 52.037 0.128 0.000 0.812 72 A CB 0.534 19.603 19.000 0.116 0.000 1.074 72 A HN -0.008 nan 8.150 nan 0.000 0.497 73 T N 2.123 116.781 114.554 0.173 0.000 2.779 73 T HA 0.545 4.894 4.350 -0.000 0.000 0.280 73 T C 0.097 174.890 174.700 0.156 0.000 0.987 73 T CA 0.101 62.246 62.100 0.075 0.000 0.966 73 T CB 1.361 70.212 68.868 -0.029 0.000 0.933 73 T HN 0.954 nan 8.240 nan 0.000 0.442 74 A N 4.099 126.941 122.820 0.037 0.000 2.527 74 A HA 0.615 4.935 4.320 -0.000 0.000 0.313 74 A C -0.265 177.369 177.584 0.083 0.000 1.410 74 A CA -0.481 51.630 52.037 0.122 0.000 1.060 74 A CB -0.654 18.375 19.000 0.049 0.000 1.137 74 A HN 0.698 nan 8.150 nan 0.000 0.542 75 F N 3.214 123.286 119.950 0.204 0.000 2.418 75 F HA 0.360 4.886 4.527 -0.000 0.000 0.341 75 F C -1.312 174.632 175.800 0.241 0.000 1.120 75 F CA -1.394 56.738 58.000 0.220 0.000 1.232 75 F CB 0.780 39.970 39.000 0.317 0.000 1.175 75 F HN 0.404 nan 8.300 nan 0.000 0.569 76 P HA 0.073 nan 4.420 nan 0.000 0.228 76 P C -0.296 177.221 177.300 0.360 0.000 1.166 76 P CA 0.617 63.866 63.100 0.248 0.000 0.812 76 P CB 0.347 32.120 31.700 0.122 0.000 0.857 77 T N -3.660 111.053 114.554 0.266 0.000 2.906 77 T HA 0.368 4.718 4.350 -0.000 0.000 0.295 77 T C 0.607 175.015 174.700 -0.486 0.000 1.061 77 T CA -0.756 61.355 62.100 0.019 0.000 1.000 77 T CB 1.325 70.160 68.868 -0.054 0.000 1.103 77 T HN -0.252 nan 8.240 nan 0.000 0.486 78 L N 1.342 122.059 121.223 -0.843 0.000 1.990 78 L HA -0.047 4.293 4.340 -0.000 0.000 0.213 78 L C 2.646 179.201 176.870 -0.524 0.000 1.072 78 L CA 2.468 56.845 54.840 -0.772 0.000 0.755 78 L CB -0.982 40.857 42.059 -0.367 0.000 0.889 78 L HN 1.028 nan 8.230 nan 0.000 0.432 79 E N -0.623 119.115 120.200 -0.771 0.000 2.048 79 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 79 E C 2.248 178.528 176.600 -0.533 0.000 1.021 79 E CA 2.486 58.171 56.400 -1.192 0.000 0.825 79 E CB -0.406 28.738 29.700 -0.927 0.000 0.756 79 E HN 0.691 nan 8.360 nan 0.000 0.454 80 S N -0.518 115.032 115.700 -0.251 0.000 2.356 80 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 80 S C 2.054 176.607 174.600 -0.079 0.000 1.032 80 S CA 1.117 59.314 58.200 -0.005 0.000 1.005 80 S CB -0.968 62.373 63.200 0.234 0.000 0.867 80 S HN 0.439 nan 8.310 nan 0.000 0.449 81 F N 3.279 123.010 119.950 -0.364 0.000 2.025 81 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 81 F C 2.666 178.156 175.800 -0.516 0.000 1.132 81 F CA 1.533 59.092 58.000 -0.734 0.000 1.191 81 F CB -1.067 37.635 39.000 -0.497 0.000 0.963 81 F HN 0.295 nan 8.300 nan 0.000 0.481 82 A N -1.014 121.684 122.820 -0.204 0.000 2.070 82 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 82 A C 2.228 179.706 177.584 -0.178 0.000 1.159 82 A CA 1.934 53.882 52.037 -0.149 0.000 0.656 82 A CB -0.980 18.090 19.000 0.117 0.000 0.800 82 A HN 0.481 nan 8.150 nan 0.000 0.453 83 S N -0.545 115.041 115.700 -0.191 0.000 2.421 83 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 83 S C 1.214 175.726 174.600 -0.146 0.000 1.035 83 S CA 0.471 58.602 58.200 -0.116 0.000 0.953 83 S CB -0.250 62.903 63.200 -0.078 0.000 0.810 83 S HN 0.602 nan 8.310 nan 0.000 0.497 84 S N 2.420 117.978 115.700 -0.237 0.000 2.599 84 S HA -0.029 4.441 4.470 -0.000 0.000 0.303 84 S C 1.045 175.550 174.600 -0.159 0.000 1.267 84 S CA 0.246 58.340 58.200 -0.177 0.000 1.055 84 S CB 0.361 63.347 63.200 -0.356 0.000 0.790 84 S HN 0.464 nan 8.310 nan 0.000 0.500 85 S N 2.160 117.821 115.700 -0.065 0.000 2.572 85 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 85 S C 1.212 175.792 174.600 -0.034 0.000 0.963 85 S CA 0.250 58.417 58.200 -0.055 0.000 0.939 85 S CB -0.248 62.937 63.200 -0.026 0.000 0.804 85 S HN 0.907 nan 8.310 nan 0.000 0.480 86 T N -0.097 114.441 114.554 -0.026 0.000 3.169 86 T HA 0.423 4.773 4.350 -0.000 0.000 0.250 86 T C 0.276 174.966 174.700 -0.016 0.000 1.111 86 T CA -0.282 61.825 62.100 0.012 0.000 1.010 86 T CB -0.680 68.236 68.868 0.080 0.000 0.984 86 T HN 0.469 nan 8.240 nan 0.000 0.537 87 I N 1.176 121.698 120.570 -0.080 0.000 2.436 87 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 87 I C -0.026 176.057 176.117 -0.058 0.000 1.010 87 I CA -0.882 60.361 61.300 -0.095 0.000 1.098 87 I CB 2.213 40.064 38.000 -0.249 0.000 1.266 87 I HN -0.068 nan 8.210 nan 0.000 0.434 88 D N 4.674 125.074 120.400 -0.000 0.000 2.394 88 D HA 0.151 4.791 4.640 -0.000 0.000 0.226 88 D C 0.230 176.575 176.300 0.075 0.000 0.990 88 D CA 1.002 55.015 54.000 0.022 0.000 0.902 88 D CB 0.916 41.746 40.800 0.050 0.000 1.038 88 D HN 0.381 nan 8.370 nan 0.000 0.499 89 M N 1.158 120.824 119.600 0.111 0.000 2.263 89 M HA 0.377 4.857 4.480 -0.000 0.000 0.295 89 M C -1.788 174.549 176.300 0.061 0.000 1.028 89 M CA -0.463 54.931 55.300 0.156 0.000 0.921 89 M CB 2.348 35.099 32.600 0.252 0.000 1.601 89 M HN -0.295 nan 8.290 nan 0.000 0.440 90 I N 4.749 125.346 120.570 0.044 0.000 2.385 90 I HA 0.449 4.618 4.170 -0.000 0.000 0.294 90 I C -0.799 175.302 176.117 -0.026 0.000 0.988 90 I CA -0.849 60.465 61.300 0.023 0.000 1.265 90 I CB 1.795 39.830 38.000 0.058 0.000 1.388 90 I HN 0.393 nan 8.210 nan 0.000 0.480 91 V N 6.917 126.702 119.914 -0.214 0.000 2.448 91 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 91 V C -0.045 175.889 176.094 -0.266 0.000 1.025 91 V CA -0.628 61.432 62.300 -0.400 0.000 0.859 91 V CB 1.810 32.993 31.823 -1.067 0.000 0.988 91 V HN 0.391 nan 8.190 nan 0.000 0.431 92 I N 4.324 124.787 120.570 -0.178 0.000 2.307 92 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 92 I C 0.569 176.606 176.117 -0.133 0.000 1.021 92 I CA -0.144 61.074 61.300 -0.136 0.000 1.224 92 I CB 1.224 39.107 38.000 -0.196 0.000 1.376 92 I HN 0.734 nan 8.210 nan 0.000 0.470 93 A N 8.632 131.438 122.820 -0.023 0.000 3.253 93 A HA 0.564 4.884 4.320 -0.000 0.000 0.290 93 A C 0.008 177.664 177.584 0.119 0.000 0.950 93 A CA -0.404 51.662 52.037 0.047 0.000 0.986 93 A CB 0.004 19.000 19.000 -0.007 0.000 1.104 93 A HN 0.685 nan 8.150 nan 0.000 0.481 94 I N -2.986 117.680 120.570 0.160 0.000 3.023 94 I HA 0.594 4.764 4.170 -0.000 0.000 0.312 94 I C 0.195 176.436 176.117 0.206 0.000 1.056 94 I CA -1.367 60.026 61.300 0.155 0.000 1.033 94 I CB 1.374 39.440 38.000 0.110 0.000 1.233 94 I HN 0.462 nan 8.210 nan 0.000 0.462 95 Q N 1.499 121.338 119.800 0.065 0.000 2.310 95 Q HA 0.050 4.390 4.340 -0.000 0.000 0.315 95 Q C 0.458 176.368 176.000 -0.151 0.000 1.081 95 Q CA -0.297 55.485 55.803 -0.035 0.000 0.981 95 Q CB 0.741 29.362 28.738 -0.195 0.000 1.184 95 Q HN 0.562 nan 8.270 nan 0.000 0.389 96 V N 2.929 122.642 119.914 -0.336 0.000 2.380 96 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 96 V C 2.281 178.136 176.094 -0.398 0.000 1.063 96 V CA 2.368 64.228 62.300 -0.734 0.000 1.055 96 V CB -1.202 30.339 31.823 -0.470 0.000 0.657 96 V HN 0.994 nan 8.190 nan 0.000 0.455 97 A N -0.768 121.939 122.820 -0.188 0.000 2.125 97 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 97 A C 2.255 179.818 177.584 -0.035 0.000 1.156 97 A CA 1.946 53.923 52.037 -0.099 0.000 0.671 97 A CB -0.333 18.619 19.000 -0.080 0.000 0.794 97 A HN 0.543 nan 8.150 nan 0.000 0.459 98 S N -1.847 113.849 115.700 -0.007 0.000 2.539 98 S HA 0.123 4.592 4.470 -0.000 0.000 0.221 98 S C 1.240 175.951 174.600 0.185 0.000 0.987 98 S CA -0.255 57.991 58.200 0.076 0.000 0.929 98 S CB -0.345 62.886 63.200 0.051 0.000 0.832 98 S HN 0.768 nan 8.310 nan 0.000 0.492 99 H N 0.101 119.194 119.070 0.038 0.000 2.265 99 H HA -0.196 4.359 4.556 -0.000 0.000 0.295 99 H C 2.023 177.393 175.328 0.070 0.000 1.084 99 H CA 2.048 58.125 56.048 0.048 0.000 1.261 99 H CB -0.225 29.562 29.762 0.042 0.000 1.360 99 H HN 0.436 nan 8.280 nan 0.000 0.487 100 Y N 2.051 122.419 120.300 0.113 0.000 2.128 100 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 100 Y C 2.685 178.600 175.900 0.025 0.000 1.154 100 Y CA 1.985 60.109 58.100 0.040 0.000 1.149 100 Y CB -0.156 38.306 38.460 0.003 0.000 0.976 100 Y HN 0.378 nan 8.280 nan 0.000 0.505 101 E N -1.270 119.014 120.200 0.140 0.000 2.268 101 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 101 E C 1.648 178.238 176.600 -0.016 0.000 0.995 101 E CA 1.564 57.992 56.400 0.047 0.000 0.836 101 E CB -0.400 29.361 29.700 0.102 0.000 0.763 101 E HN 0.375 nan 8.360 nan 0.000 0.491 102 V N 0.227 120.144 119.914 0.005 0.000 3.085 102 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 102 V C 1.966 178.047 176.094 -0.022 0.000 1.114 102 V CA 0.495 62.806 62.300 0.019 0.000 1.108 102 V CB 1.031 32.889 31.823 0.059 0.000 0.798 102 V HN 0.191 nan 8.190 nan 0.000 0.471 103 V N -0.452 119.423 119.914 -0.064 0.000 2.599 103 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 103 V C 2.431 178.438 176.094 -0.146 0.000 1.046 103 V CA 1.192 63.444 62.300 -0.080 0.000 1.065 103 V CB -0.224 31.561 31.823 -0.063 0.000 0.703 103 V HN 0.353 nan 8.190 nan 0.000 0.464 104 M N -0.072 119.370 119.600 -0.262 0.000 2.067 104 M HA -0.067 4.413 4.480 -0.000 0.000 0.260 104 M C 0.141 176.273 176.300 -0.280 0.000 1.069 104 M CA 2.135 57.242 55.300 -0.322 0.000 1.117 104 M CB -2.571 29.702 32.600 -0.545 0.000 1.334 104 M HN 0.253 nan 8.290 nan 0.000 0.407 105 P HA -0.141 nan 4.420 nan 0.000 0.213 105 P C 2.015 179.114 177.300 -0.336 0.000 1.170 105 P CA 1.074 63.958 63.100 -0.360 0.000 0.898 105 P CB -0.276 31.351 31.700 -0.121 0.000 0.787 106 L N -1.067 120.133 121.223 -0.038 0.000 2.051 106 L HA -0.227 4.112 4.340 -0.000 0.000 0.214 106 L C 2.306 179.177 176.870 0.002 0.000 1.076 106 L CA 1.706 56.606 54.840 0.101 0.000 0.758 106 L CB -0.810 41.295 42.059 0.076 0.000 0.890 106 L HN -0.092 nan 8.230 nan 0.000 0.433 107 L N -0.641 120.528 121.223 -0.090 0.000 2.046 107 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 107 L C 2.590 179.380 176.870 -0.134 0.000 1.077 107 L CA 1.406 56.185 54.840 -0.101 0.000 0.747 107 L CB -0.502 41.487 42.059 -0.118 0.000 0.896 107 L HN 0.375 nan 8.230 nan 0.000 0.432 108 E N 0.520 120.575 120.200 -0.242 0.000 2.017 108 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 108 E C 1.965 178.447 176.600 -0.197 0.000 0.997 108 E CA 1.745 57.974 56.400 -0.285 0.000 0.804 108 E CB -0.307 29.116 29.700 -0.461 0.000 0.757 108 E HN 0.270 nan 8.360 nan 0.000 0.448 109 F N 1.199 121.108 119.950 -0.068 0.000 2.154 109 F HA -0.195 4.332 4.527 -0.000 0.000 0.301 109 F C 2.639 178.391 175.800 -0.079 0.000 1.087 109 F CA 1.435 59.394 58.000 -0.069 0.000 1.274 109 F CB -1.350 37.605 39.000 -0.075 0.000 1.009 109 F HN 0.142 nan 8.300 nan 0.000 0.485 110 S N -0.219 115.531 115.700 0.083 0.000 2.537 110 S HA -0.132 4.338 4.470 -0.000 0.000 0.240 110 S C 1.742 176.328 174.600 -0.023 0.000 0.981 110 S CA 0.520 58.721 58.200 0.001 0.000 0.948 110 S CB -0.501 62.681 63.200 -0.030 0.000 0.759 110 S HN 0.316 nan 8.310 nan 0.000 0.531 111 K N 1.732 122.122 120.400 -0.016 0.000 2.360 111 K HA 0.059 4.379 4.320 -0.000 0.000 0.201 111 K C 0.553 177.143 176.600 -0.016 0.000 1.046 111 K CA 0.586 56.858 56.287 -0.026 0.000 0.945 111 K CB -0.413 32.069 32.500 -0.029 0.000 0.750 111 K HN 0.461 nan 8.250 nan 0.000 0.464 112 N N 1.498 120.197 118.700 -0.002 0.000 2.370 112 N HA -0.061 4.678 4.740 -0.000 0.000 0.198 112 N C -0.201 175.291 175.510 -0.029 0.000 1.156 112 N CA 0.252 53.298 53.050 -0.006 0.000 0.839 112 N CB -0.021 38.473 38.487 0.012 0.000 0.989 112 N HN 0.106 nan 8.380 nan 0.000 0.468 113 N N 0.764 119.437 118.700 -0.044 0.000 2.531 113 N HA 0.285 5.025 4.740 -0.000 0.000 0.268 113 N C -2.288 173.189 175.510 -0.055 0.000 1.023 113 N CA -1.862 51.152 53.050 -0.060 0.000 0.896 113 N CB 1.852 40.281 38.487 -0.097 0.000 1.233 113 N HN -0.175 nan 8.380 nan 0.000 0.512 114 P HA 0.136 nan 4.420 nan 0.000 0.236 114 P C 0.365 177.636 177.300 -0.048 0.000 1.177 114 P CA 0.545 63.620 63.100 -0.041 0.000 0.773 114 P CB 0.503 32.186 31.700 -0.029 0.000 0.878 115 N N -0.642 118.028 118.700 -0.050 0.000 2.392 115 N HA 0.025 4.765 4.740 -0.000 0.000 0.177 115 N C 0.541 176.008 175.510 -0.072 0.000 1.066 115 N CA -0.013 53.008 53.050 -0.049 0.000 0.895 115 N CB -0.335 38.133 38.487 -0.033 0.000 0.988 115 N HN 0.157 nan 8.380 nan 0.000 0.457 116 L N 1.424 122.596 121.223 -0.085 0.000 2.540 116 L HA -0.035 4.305 4.340 -0.000 0.000 0.276 116 L C 1.130 177.912 176.870 -0.148 0.000 1.212 116 L CA 0.909 55.688 54.840 -0.101 0.000 0.893 116 L CB 0.588 42.591 42.059 -0.094 0.000 1.138 116 L HN -0.071 nan 8.230 nan 0.000 0.491 117 K N 2.798 123.064 120.400 -0.224 0.000 2.493 117 K HA 0.238 4.558 4.320 -0.000 0.000 0.201 117 K C -0.904 175.325 176.600 -0.618 0.000 1.355 117 K CA -0.147 55.852 56.287 -0.481 0.000 0.953 117 K CB 0.503 32.585 32.500 -0.696 0.000 1.316 117 K HN 0.554 nan 8.250 nan 0.000 0.522 118 Y N 0.514 120.810 120.300 -0.007 0.000 2.462 118 Y HA 0.472 5.022 4.550 -0.000 0.000 0.346 118 Y C -1.035 174.855 175.900 -0.018 0.000 0.976 118 Y CA -1.405 56.683 58.100 -0.020 0.000 1.044 118 Y CB 1.903 40.344 38.460 -0.032 0.000 1.230 118 Y HN -0.174 nan 8.280 nan 0.000 0.455 119 L N 4.460 125.763 121.223 0.134 0.000 2.343 119 L HA 0.576 4.915 4.340 -0.000 0.000 0.278 119 L C -2.003 174.956 176.870 0.148 0.000 0.996 119 L CA -0.710 54.193 54.840 0.104 0.000 0.831 119 L CB 0.761 42.849 42.059 0.049 0.000 1.232 119 L HN 0.525 nan 8.230 nan 0.000 0.413 120 F N 6.445 126.370 119.950 -0.041 0.000 2.402 120 F HA 0.692 5.219 4.527 -0.000 0.000 0.355 120 F C -1.009 174.771 175.800 -0.032 0.000 1.123 120 F CA -1.152 56.808 58.000 -0.066 0.000 1.021 120 F CB 1.445 40.363 39.000 -0.137 0.000 1.160 120 F HN 0.201 nan 8.300 nan 0.000 0.451 121 V N 5.396 125.613 119.914 0.506 0.000 2.604 121 V HA 0.357 4.477 4.120 -0.000 0.000 0.305 121 V C 0.057 176.339 176.094 0.314 0.000 1.043 121 V CA -1.021 61.404 62.300 0.208 0.000 0.888 121 V CB 1.705 33.596 31.823 0.113 0.000 0.995 121 V HN 0.519 nan 8.190 nan 0.000 0.429 122 E N 2.415 122.727 120.200 0.188 0.000 2.404 122 E HA 0.037 4.387 4.350 -0.000 0.000 0.261 122 E C -0.565 176.297 176.600 0.436 0.000 1.074 122 E CA -0.190 56.415 56.400 0.342 0.000 0.917 122 E CB 1.098 30.973 29.700 0.292 0.000 0.965 122 E HN 0.722 nan 8.360 nan 0.000 0.433 123 W N 1.650 123.091 121.300 0.235 0.000 2.315 123 W HA 0.398 5.058 4.660 -0.000 0.000 0.316 123 W C -0.578 176.001 176.519 0.100 0.000 1.211 123 W CA -0.559 56.870 57.345 0.140 0.000 1.201 123 W CB 0.887 30.345 29.460 -0.003 0.000 1.184 123 W HN 0.399 nan 8.180 nan 0.000 0.544 124 A N 5.058 127.464 122.820 -0.690 0.000 2.286 124 A HA 0.252 4.572 4.320 -0.000 0.000 0.286 124 A C 0.479 177.858 177.584 -0.343 0.000 1.097 124 A CA -0.550 50.652 52.037 -1.392 0.000 0.821 124 A CB 1.159 19.243 19.000 -1.526 0.000 1.076 124 A HN 0.807 nan 8.150 nan 0.000 0.490 125 L N 1.005 122.172 121.223 -0.093 0.000 1.976 125 L HA 0.224 4.564 4.340 -0.000 0.000 0.209 125 L C 1.069 178.055 176.870 0.193 0.000 1.071 125 L CA 2.829 57.823 54.840 0.257 0.000 0.746 125 L CB -0.703 41.544 42.059 0.314 0.000 0.890 125 L HN 0.940 nan 8.230 nan 0.000 0.432 126 A N -3.635 119.146 122.820 -0.064 0.000 2.552 126 A HA 0.392 4.712 4.320 -0.000 0.000 0.288 126 A C 0.741 178.219 177.584 -0.177 0.000 1.193 126 A CA 0.054 52.017 52.037 -0.123 0.000 0.713 126 A CB 0.298 19.226 19.000 -0.119 0.000 1.305 126 A HN 0.171 nan 8.150 nan 0.000 0.424 127 C N 0.991 120.194 119.300 -0.161 0.000 2.539 127 C HA 0.430 4.889 4.460 -0.000 0.000 0.268 127 C C 1.202 176.108 174.990 -0.139 0.000 1.395 127 C CA 0.772 59.705 59.018 -0.142 0.000 1.757 127 C CB -1.793 25.869 27.740 -0.130 0.000 1.851 127 C HN 0.927 nan 8.230 nan 0.000 0.545 128 S N -1.291 114.298 115.700 -0.185 0.000 2.565 128 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 128 S C -0.123 174.346 174.600 -0.217 0.000 1.153 128 S CA -0.631 57.471 58.200 -0.164 0.000 0.835 128 S CB 0.914 64.013 63.200 -0.167 0.000 1.122 128 S HN -0.031 nan 8.310 nan 0.000 0.462 129 L N 1.255 122.405 121.223 -0.122 0.000 2.083 129 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 129 L C 1.724 178.527 176.870 -0.112 0.000 1.083 129 L CA 2.217 56.995 54.840 -0.104 0.000 0.752 129 L CB -1.066 40.989 42.059 -0.007 0.000 0.899 129 L HN 0.851 nan 8.230 nan 0.000 0.433 130 D N -0.557 119.776 120.400 -0.111 0.000 2.087 130 D HA -0.230 4.410 4.640 -0.000 0.000 0.192 130 D C 2.194 178.419 176.300 -0.125 0.000 0.993 130 D CA 1.603 55.540 54.000 -0.105 0.000 0.828 130 D CB -0.194 40.532 40.800 -0.122 0.000 0.968 130 D HN 0.510 nan 8.370 nan 0.000 0.448 131 Q N -0.031 119.634 119.800 -0.224 0.000 2.135 131 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 131 Q C 2.115 178.106 176.000 -0.015 0.000 0.981 131 Q CA 1.389 57.045 55.803 -0.246 0.000 0.856 131 Q CB -0.107 28.406 28.738 -0.375 0.000 0.902 131 Q HN 0.233 nan 8.270 nan 0.000 0.425 132 A N 0.979 123.719 122.820 -0.133 0.000 1.929 132 A HA -0.167 4.152 4.320 -0.000 0.000 0.216 132 A C 1.910 179.515 177.584 0.036 0.000 1.176 132 A CA 0.981 52.946 52.037 -0.120 0.000 0.628 132 A CB -0.156 18.592 19.000 -0.420 0.000 0.816 132 A HN 0.192 nan 8.150 nan 0.000 0.444 133 E N 0.324 120.541 120.200 0.028 0.000 2.047 133 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 133 E C 2.360 179.043 176.600 0.139 0.000 0.987 133 E CA 1.409 57.863 56.400 0.091 0.000 0.799 133 E CB -0.402 29.325 29.700 0.046 0.000 0.752 133 E HN 0.563 nan 8.360 nan 0.000 0.449 134 S N 1.161 116.937 115.700 0.127 0.000 2.370 134 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 134 S C 2.163 176.841 174.600 0.130 0.000 1.033 134 S CA 0.868 59.162 58.200 0.156 0.000 1.011 134 S CB -0.233 63.142 63.200 0.290 0.000 0.852 134 S HN 0.216 nan 8.310 nan 0.000 0.457 135 I N -0.058 120.608 120.570 0.160 0.000 2.226 135 I HA -0.202 3.967 4.170 -0.000 0.000 0.245 135 I C 2.311 178.477 176.117 0.082 0.000 1.100 135 I CA 1.500 62.860 61.300 0.100 0.000 1.374 135 I CB -0.408 37.671 38.000 0.132 0.000 1.057 135 I HN 0.294 nan 8.210 nan 0.000 0.413 136 Y N 1.952 122.280 120.300 0.046 0.000 2.145 136 Y HA -0.255 4.295 4.550 -0.000 0.000 0.286 136 Y C 2.598 178.518 175.900 0.033 0.000 1.145 136 Y CA 1.637 59.763 58.100 0.044 0.000 1.148 136 Y CB -0.244 38.247 38.460 0.052 0.000 0.981 136 Y HN -0.073 nan 8.280 nan 0.000 0.507 137 K N -0.042 120.376 120.400 0.030 0.000 2.032 137 K HA -0.312 4.008 4.320 -0.000 0.000 0.218 137 K C 2.280 178.796 176.600 -0.140 0.000 1.054 137 K CA 1.791 58.053 56.287 -0.043 0.000 0.941 137 K CB -0.604 31.927 32.500 0.051 0.000 0.720 137 K HN 0.457 nan 8.250 nan 0.000 0.449 138 A N 0.855 123.617 122.820 -0.097 0.000 1.933 138 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 138 A C 2.280 179.775 177.584 -0.149 0.000 1.175 138 A CA 1.990 53.961 52.037 -0.110 0.000 0.628 138 A CB -0.665 18.277 19.000 -0.097 0.000 0.814 138 A HN 0.451 nan 8.150 nan 0.000 0.444 139 A N -0.141 122.566 122.820 -0.188 0.000 1.902 139 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 139 A C 2.503 179.940 177.584 -0.244 0.000 1.181 139 A CA 2.133 54.052 52.037 -0.196 0.000 0.623 139 A CB -0.993 17.898 19.000 -0.183 0.000 0.818 139 A HN 1.038 nan 8.150 nan 0.000 0.443 140 A N -0.614 121.979 122.820 -0.378 0.000 1.877 140 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 140 A C 1.948 179.435 177.584 -0.163 0.000 1.186 140 A CA 1.581 53.437 52.037 -0.301 0.000 0.620 140 A CB -0.549 18.233 19.000 -0.364 0.000 0.822 140 A HN 0.477 nan 8.150 nan 0.000 0.443 141 E N -0.813 119.302 120.200 -0.141 0.000 2.273 141 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 141 E C 2.051 178.598 176.600 -0.089 0.000 1.002 141 E CA 1.268 57.611 56.400 -0.095 0.000 0.828 141 E CB -0.058 29.591 29.700 -0.084 0.000 0.747 141 E HN 0.456 nan 8.360 nan 0.000 0.491 142 R N -0.516 119.923 120.500 -0.103 0.000 2.254 142 R HA 0.008 4.348 4.340 -0.000 0.000 0.195 142 R C 1.303 177.552 176.300 -0.084 0.000 0.957 142 R CA 1.157 57.204 56.100 -0.089 0.000 1.024 142 R CB -0.107 30.138 30.300 -0.092 0.000 0.952 142 R HN 0.180 nan 8.270 nan 0.000 0.484 143 G N 0.225 108.970 108.800 -0.091 0.000 2.168 143 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 143 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 143 G C 0.201 175.052 174.900 -0.083 0.000 0.977 143 G CA 0.538 45.592 45.100 -0.078 0.000 0.659 143 G HN 0.461 nan 8.290 nan 0.000 0.533 144 V N -2.049 117.810 119.914 -0.091 0.000 3.083 144 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 144 V C 0.649 176.695 176.094 -0.080 0.000 1.077 144 V CA -0.506 61.734 62.300 -0.100 0.000 1.073 144 V CB 1.517 33.287 31.823 -0.088 0.000 1.081 144 V HN 0.463 nan 8.190 nan 0.000 0.474 145 Q N 2.266 122.021 119.800 -0.076 0.000 2.314 145 Q HA 0.467 4.807 4.340 -0.000 0.000 0.258 145 Q C 0.036 176.067 176.000 0.052 0.000 0.954 145 Q CA 0.309 56.107 55.803 -0.009 0.000 0.890 145 Q CB 0.884 29.706 28.738 0.140 0.000 1.210 145 Q HN 1.178 nan 8.270 nan 0.000 0.410 146 T N 1.249 115.808 114.554 0.009 0.000 2.952 146 T HA 0.814 5.163 4.350 -0.000 0.000 0.286 146 T C -0.135 174.580 174.700 0.025 0.000 1.024 146 T CA -0.821 61.301 62.100 0.037 0.000 1.029 146 T CB 0.763 69.671 68.868 0.066 0.000 1.094 146 T HN 0.538 nan 8.240 nan 0.000 0.515 147 I N 1.349 121.895 120.570 -0.039 0.000 2.610 147 I HA 0.430 4.599 4.170 -0.000 0.000 0.289 147 I C -1.183 174.910 176.117 -0.041 0.000 1.163 147 I CA -0.996 60.178 61.300 -0.209 0.000 1.044 147 I CB 1.994 39.470 38.000 -0.873 0.000 1.251 147 I HN 0.609 nan 8.210 nan 0.000 0.424 148 I N 3.485 124.095 120.570 0.068 0.000 2.676 148 I HA 0.381 4.550 4.170 -0.000 0.000 0.309 148 I C 0.571 176.851 176.117 0.271 0.000 0.990 148 I CA 0.233 61.679 61.300 0.243 0.000 1.168 148 I CB 2.139 40.296 38.000 0.262 0.000 1.343 148 I HN 0.524 nan 8.210 nan 0.000 0.482 149 S N 6.464 122.444 115.700 0.467 0.000 3.965 149 S HA 0.385 4.855 4.470 -0.000 0.000 0.195 149 S C -0.102 174.705 174.600 0.344 0.000 1.449 149 S CA -0.484 58.009 58.200 0.487 0.000 0.965 149 S CB -0.969 62.606 63.200 0.625 0.000 1.459 149 S HN 0.470 nan 8.310 nan 0.000 0.476 150 L N 3.776 125.089 121.223 0.151 0.000 2.719 150 L HA 0.218 4.558 4.340 -0.000 0.000 0.236 150 L C 1.182 178.096 176.870 0.072 0.000 1.285 150 L CA -0.443 54.414 54.840 0.029 0.000 1.222 150 L CB 0.227 42.168 42.059 -0.197 0.000 1.493 150 L HN 0.479 nan 8.230 nan 0.000 0.415 151 Q N -0.441 119.465 119.800 0.177 0.000 2.508 151 Q HA -0.097 4.243 4.340 -0.000 0.000 0.214 151 Q C 2.019 178.078 176.000 0.100 0.000 0.979 151 Q CA 1.072 56.960 55.803 0.142 0.000 0.911 151 Q CB -0.410 28.454 28.738 0.210 0.000 0.969 151 Q HN 0.551 nan 8.270 nan 0.000 0.504 152 G N 1.303 110.152 108.800 0.082 0.000 2.432 152 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.219 152 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.219 152 G C 1.364 176.271 174.900 0.012 0.000 1.135 152 G CA 0.302 45.437 45.100 0.060 0.000 0.767 152 G HN 0.298 nan 8.290 nan 0.000 0.550 153 R N -0.242 120.197 120.500 -0.101 0.000 2.328 153 R HA 0.038 4.378 4.340 -0.000 0.000 0.207 153 R C 1.434 177.692 176.300 -0.070 0.000 1.056 153 R CA 0.643 56.571 56.100 -0.286 0.000 1.016 153 R CB 0.096 30.033 30.300 -0.605 0.000 0.872 153 R HN 0.110 nan 8.270 nan 0.000 0.471 154 K N -0.264 120.154 120.400 0.029 0.000 2.374 154 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 154 K C 0.352 177.018 176.600 0.110 0.000 1.040 154 K CA 0.016 56.356 56.287 0.088 0.000 1.085 154 K CB 0.940 33.502 32.500 0.103 0.000 0.873 154 K HN -0.079 nan 8.250 nan 0.000 0.539 155 S N 2.430 118.206 115.700 0.126 0.000 2.558 155 S HA 0.025 4.494 4.470 -0.000 0.000 0.291 155 S C -1.672 172.955 174.600 0.045 0.000 1.306 155 S CA -0.872 57.417 58.200 0.149 0.000 1.056 155 S CB 0.783 64.113 63.200 0.217 0.000 0.836 155 S HN -0.060 nan 8.310 nan 0.000 0.504 156 P HA -0.022 nan 4.420 nan 0.000 0.219 156 P C 0.521 177.649 177.300 -0.287 0.000 1.150 156 P CA 1.300 64.213 63.100 -0.311 0.000 0.814 156 P CB -0.054 31.254 31.700 -0.654 0.000 0.787 157 Y N -0.699 119.584 120.300 -0.028 0.000 2.163 157 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 157 Y C 2.391 178.285 175.900 -0.011 0.000 1.136 157 Y CA 0.511 58.598 58.100 -0.021 0.000 1.147 157 Y CB -0.997 37.480 38.460 0.029 0.000 0.987 157 Y HN -0.164 nan 8.280 nan 0.000 0.509 158 I N 0.098 120.780 120.570 0.186 0.000 2.226 158 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 158 I C 2.160 178.351 176.117 0.123 0.000 1.100 158 I CA 1.629 63.016 61.300 0.145 0.000 1.374 158 I CB -1.354 36.745 38.000 0.166 0.000 1.057 158 I HN 0.319 nan 8.210 nan 0.000 0.413 159 L N -0.070 121.227 121.223 0.123 0.000 2.056 159 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 159 L C 2.784 179.711 176.870 0.094 0.000 1.078 159 L CA 0.982 55.923 54.840 0.169 0.000 0.749 159 L CB -0.576 41.589 42.059 0.175 0.000 0.901 159 L HN 0.130 nan 8.230 nan 0.000 0.433 160 R N 0.614 121.093 120.500 -0.036 0.000 2.083 160 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 160 R C 2.292 178.515 176.300 -0.128 0.000 1.137 160 R CA 1.743 57.752 56.100 -0.151 0.000 0.951 160 R CB -0.634 29.480 30.300 -0.311 0.000 0.851 160 R HN 0.331 nan 8.270 nan 0.000 0.434 161 A N 0.718 123.493 122.820 -0.076 0.000 1.883 161 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 161 A C 2.135 179.701 177.584 -0.029 0.000 1.186 161 A CA 1.926 53.933 52.037 -0.050 0.000 0.624 161 A CB -0.675 18.320 19.000 -0.008 0.000 0.822 161 A HN 0.430 nan 8.150 nan 0.000 0.444 162 K N -0.411 119.982 120.400 -0.012 0.000 2.063 162 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 162 K C 2.106 178.750 176.600 0.073 0.000 1.048 162 K CA 1.781 58.031 56.287 -0.062 0.000 0.928 162 K CB -0.167 32.216 32.500 -0.194 0.000 0.713 162 K HN 0.669 nan 8.250 nan 0.000 0.442 163 E N 0.547 120.849 120.200 0.170 0.000 2.031 163 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 163 E C 2.137 178.752 176.600 0.025 0.000 0.994 163 E CA 1.071 57.556 56.400 0.140 0.000 0.800 163 E CB -0.043 29.641 29.700 -0.027 0.000 0.752 163 E HN 0.299 nan 8.360 nan 0.000 0.447 164 L N 0.717 121.921 121.223 -0.032 0.000 2.042 164 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 164 L C 2.574 179.486 176.870 0.071 0.000 1.076 164 L CA 1.091 55.922 54.840 -0.016 0.000 0.749 164 L CB -0.403 41.628 42.059 -0.047 0.000 0.893 164 L HN 0.287 nan 8.230 nan 0.000 0.432 165 I N -0.394 120.195 120.570 0.033 0.000 2.202 165 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 165 I C 2.752 178.871 176.117 0.003 0.000 1.091 165 I CA 1.620 62.928 61.300 0.013 0.000 1.368 165 I CB -0.358 37.615 38.000 -0.044 0.000 1.058 165 I HN 0.336 nan 8.210 nan 0.000 0.410 166 S N 0.100 115.801 115.700 0.001 0.000 2.474 166 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 166 S C 1.705 176.323 174.600 0.030 0.000 0.997 166 S CA 0.750 58.953 58.200 0.005 0.000 0.949 166 S CB -0.300 62.928 63.200 0.046 0.000 0.766 166 S HN 0.520 nan 8.310 nan 0.000 0.517 167 Q N 0.295 120.122 119.800 0.044 0.000 2.319 167 Q HA 0.305 4.645 4.340 -0.000 0.000 0.202 167 Q C 1.073 177.116 176.000 0.071 0.000 0.896 167 Q CA 0.222 56.053 55.803 0.047 0.000 0.942 167 Q CB 0.329 29.086 28.738 0.032 0.000 1.083 167 Q HN 0.783 nan 8.270 nan 0.000 0.510 168 G N 0.654 109.496 108.800 0.070 0.000 2.136 168 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.242 168 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.242 168 G C 0.190 175.149 174.900 0.099 0.000 0.989 168 G CA 0.325 45.463 45.100 0.064 0.000 0.682 168 G HN 0.483 nan 8.290 nan 0.000 0.522 169 Y N 0.847 121.152 120.300 0.008 0.000 2.314 169 Y HA 0.168 4.718 4.550 -0.000 0.000 0.293 169 Y C 2.574 178.500 175.900 0.044 0.000 1.129 169 Y CA 1.871 59.984 58.100 0.022 0.000 1.201 169 Y CB 0.101 38.571 38.460 0.018 0.000 0.999 169 Y HN 0.603 nan 8.280 nan 0.000 0.541 170 I N -2.924 117.698 120.570 0.086 0.000 3.883 170 I HA 0.431 4.600 4.170 -0.000 0.000 0.326 170 I C 1.160 177.286 176.117 0.015 0.000 1.283 170 I CA 0.575 61.898 61.300 0.038 0.000 1.161 170 I CB -0.445 37.602 38.000 0.079 0.000 1.012 170 I HN 0.208 nan 8.210 nan 0.000 0.421 171 G N 2.062 110.868 108.800 0.010 0.000 2.542 171 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.235 171 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.235 171 G C -0.901 174.002 174.900 0.005 0.000 1.286 171 G CA 0.021 45.124 45.100 0.005 0.000 0.904 171 G HN 0.442 nan 8.290 nan 0.000 0.577 172 D N 0.705 121.106 120.400 0.001 0.000 2.345 172 D HA 0.398 5.038 4.640 -0.000 0.000 0.247 172 D C 0.836 177.135 176.300 -0.001 0.000 1.108 172 D CA 0.054 54.050 54.000 -0.007 0.000 0.894 172 D CB 1.002 41.797 40.800 -0.008 0.000 1.203 172 D HN 0.468 nan 8.370 nan 0.000 0.430 173 I N 2.690 123.251 120.570 -0.014 0.000 2.452 173 I HA -0.059 4.110 4.170 -0.000 0.000 0.287 173 I C 1.870 177.992 176.117 0.008 0.000 1.079 173 I CA -0.110 61.187 61.300 -0.005 0.000 1.387 173 I CB 0.406 38.386 38.000 -0.033 0.000 1.404 173 I HN 0.336 nan 8.210 nan 0.000 0.522 174 N N 4.183 122.905 118.700 0.036 0.000 2.305 174 N HA -0.042 4.698 4.740 -0.000 0.000 0.179 174 N C 0.171 175.714 175.510 0.056 0.000 1.019 174 N CA 0.786 53.859 53.050 0.039 0.000 0.869 174 N CB 0.575 39.089 38.487 0.044 0.000 1.000 174 N HN 0.774 nan 8.380 nan 0.000 0.431 175 S N -0.911 114.850 115.700 0.101 0.000 2.615 175 S HA 0.593 5.063 4.470 -0.000 0.000 0.268 175 S C -1.176 173.520 174.600 0.161 0.000 1.146 175 S CA -0.919 57.358 58.200 0.129 0.000 0.818 175 S CB 1.677 64.959 63.200 0.136 0.000 1.111 175 S HN 0.063 nan 8.310 nan 0.000 0.465 176 I N 0.577 121.236 120.570 0.149 0.000 2.692 176 I HA 0.531 4.701 4.170 -0.000 0.000 0.293 176 I C -1.470 174.724 176.117 0.129 0.000 1.200 176 I CA -0.482 60.875 61.300 0.095 0.000 1.036 176 I CB 2.466 40.507 38.000 0.069 0.000 1.258 176 I HN 0.686 nan 8.210 nan 0.000 0.421 177 E N 5.802 126.057 120.200 0.093 0.000 2.266 177 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 177 E C -1.260 175.366 176.600 0.044 0.000 0.879 177 E CA -0.466 55.991 56.400 0.095 0.000 0.762 177 E CB 2.929 32.695 29.700 0.110 0.000 1.199 177 E HN 0.363 nan 8.360 nan 0.000 0.422 178 I N 1.650 122.239 120.570 0.033 0.000 2.498 178 I HA 0.680 4.850 4.170 -0.000 0.000 0.290 178 I C -0.830 175.169 176.117 -0.196 0.000 1.032 178 I CA -1.032 60.235 61.300 -0.056 0.000 1.073 178 I CB 1.952 39.951 38.000 -0.002 0.000 1.251 178 I HN 0.516 nan 8.210 nan 0.000 0.426 179 A N 4.279 126.956 122.820 -0.238 0.000 2.342 179 A HA 0.940 5.260 4.320 -0.000 0.000 0.323 179 A C -0.292 177.045 177.584 -0.411 0.000 1.125 179 A CA -0.531 51.318 52.037 -0.314 0.000 0.785 179 A CB 1.580 20.488 19.000 -0.153 0.000 1.221 179 A HN 0.854 nan 8.150 nan 0.000 0.463 180 G N 1.105 109.558 108.800 -0.578 0.000 2.659 180 G HA2 0.564 4.524 3.960 -0.000 0.000 0.296 180 G HA3 0.564 4.524 3.960 -0.000 0.000 0.296 180 G C -1.492 173.371 174.900 -0.061 0.000 1.369 180 G CA -0.565 44.318 45.100 -0.361 0.000 0.937 180 G HN 0.609 nan 8.290 nan 0.000 0.485 181 N N -0.401 118.332 118.700 0.055 0.000 2.238 181 N HA 0.490 5.230 4.740 -0.000 0.000 0.302 181 N C 0.626 176.180 175.510 0.074 0.000 1.072 181 N CA -0.101 52.977 53.050 0.046 0.000 0.792 181 N CB 2.419 40.892 38.487 -0.023 0.000 1.425 181 N HN 0.603 nan 8.380 nan 0.000 0.478 182 G N -0.125 108.714 108.800 0.066 0.000 2.784 182 G HA2 0.439 4.399 3.960 -0.000 0.000 0.208 182 G HA3 0.439 4.399 3.960 -0.000 0.000 0.208 182 G C 0.615 175.508 174.900 -0.012 0.000 1.120 182 G CA 0.677 45.844 45.100 0.111 0.000 0.774 182 G HN 0.869 nan 8.290 nan 0.000 0.528 183 G N -0.755 107.919 108.800 -0.210 0.000 2.181 183 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.098 183 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.098 183 G C -0.954 173.538 174.900 -0.680 0.000 1.237 183 G CA -0.421 44.367 45.100 -0.521 0.000 1.238 183 G HN 0.178 nan 8.290 nan 0.000 0.468 184 W N 1.614 122.606 121.300 -0.514 0.000 3.121 184 W HA 0.578 5.238 4.660 -0.000 0.000 0.441 184 W C 0.236 176.619 176.519 -0.227 0.000 0.878 184 W CA -0.541 56.634 57.345 -0.283 0.000 2.101 184 W CB 0.104 29.508 29.460 -0.093 0.000 1.067 184 W HN 0.350 nan 8.180 nan 0.000 0.834 185 Y N -0.201 120.257 120.300 0.263 0.000 2.658 185 Y HA 0.395 4.945 4.550 -0.000 0.000 0.276 185 Y C 1.376 177.340 175.900 0.108 0.000 1.167 185 Y CA -1.033 57.194 58.100 0.211 0.000 1.230 185 Y CB -0.527 38.015 38.460 0.137 0.000 1.144 185 Y HN -0.053 nan 8.280 nan 0.000 0.529 186 G N -1.163 107.745 108.800 0.179 0.000 2.582 186 G HA2 0.014 3.974 3.960 -0.000 0.000 0.232 186 G HA3 0.014 3.974 3.960 -0.000 0.000 0.232 186 G C 0.275 175.209 174.900 0.057 0.000 1.458 186 G CA -0.398 44.711 45.100 0.015 0.000 1.062 186 G HN 0.372 nan 8.290 nan 0.000 0.566 187 Y N 0.232 120.615 120.300 0.139 0.000 2.583 187 Y HA 0.181 4.731 4.550 -0.000 0.000 0.293 187 Y C 1.000 176.948 175.900 0.081 0.000 1.157 187 Y CA 0.278 58.438 58.100 0.099 0.000 1.315 187 Y CB 0.298 38.802 38.460 0.074 0.000 1.021 187 Y HN 0.269 nan 8.280 nan 0.000 0.536 188 E N 0.245 120.586 120.200 0.234 0.000 2.343 188 E HA 0.473 4.823 4.350 -0.000 0.000 0.270 188 E C -0.919 175.714 176.600 0.055 0.000 0.895 188 E CA -1.134 55.343 56.400 0.129 0.000 0.767 188 E CB 2.614 32.393 29.700 0.133 0.000 1.248 188 E HN -0.023 nan 8.360 nan 0.000 0.440 189 R N 2.125 122.543 120.500 -0.136 0.000 2.574 189 R HA 0.391 4.731 4.340 -0.000 0.000 0.288 189 R C -2.852 173.183 176.300 -0.441 0.000 1.004 189 R CA -2.165 53.737 56.100 -0.329 0.000 0.895 189 R CB 1.597 31.648 30.300 -0.414 0.000 1.191 189 R HN 0.205 nan 8.270 nan 0.000 0.444 190 P HA -0.069 nan 4.420 nan 0.000 0.266 190 P C 0.674 177.791 177.300 -0.306 0.000 1.215 190 P CA 0.005 62.792 63.100 -0.523 0.000 0.763 190 P CB 1.069 32.371 31.700 -0.663 0.000 0.806 191 V N 4.556 124.345 119.914 -0.209 0.000 2.688 191 V HA -0.270 3.850 4.120 -0.000 0.000 0.256 191 V C 1.772 177.803 176.094 -0.104 0.000 1.084 191 V CA 1.919 64.136 62.300 -0.138 0.000 1.103 191 V CB -0.677 31.087 31.823 -0.099 0.000 0.688 191 V HN 0.456 nan 8.190 nan 0.000 0.480 192 K N 0.454 120.784 120.400 -0.116 0.000 1.969 192 K HA -0.023 4.297 4.320 -0.000 0.000 0.220 192 K C 1.256 177.833 176.600 -0.038 0.000 1.040 192 K CA 1.024 57.270 56.287 -0.069 0.000 0.981 192 K CB -1.216 31.240 32.500 -0.074 0.000 0.746 192 K HN 0.480 nan 8.250 nan 0.000 0.444 193 S N 2.961 118.629 115.700 -0.054 0.000 2.631 193 S HA -0.069 4.401 4.470 -0.000 0.000 0.311 193 S C -2.009 172.650 174.600 0.098 0.000 1.254 193 S CA -0.641 57.579 58.200 0.034 0.000 1.039 193 S CB 0.047 63.284 63.200 0.061 0.000 0.753 193 S HN 0.066 nan 8.310 nan 0.000 0.494 194 P HA 0.155 nan 4.420 nan 0.000 0.300 194 P C 0.667 178.098 177.300 0.218 0.000 1.294 194 P CA -0.205 62.992 63.100 0.160 0.000 0.757 194 P CB 0.456 32.278 31.700 0.204 0.000 1.377 195 K N -1.640 118.894 120.400 0.224 0.000 2.391 195 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 195 K C 1.956 178.696 176.600 0.234 0.000 1.087 195 K CA 0.323 56.755 56.287 0.242 0.000 1.012 195 K CB 0.023 32.621 32.500 0.162 0.000 0.925 195 K HN 0.468 nan 8.250 nan 0.000 0.547 196 Y N -0.608 119.759 120.300 0.112 0.000 2.457 196 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 196 Y C 1.400 177.300 175.900 -0.000 0.000 1.125 196 Y CA 0.535 58.664 58.100 0.047 0.000 1.254 196 Y CB -0.431 38.039 38.460 0.016 0.000 1.012 196 Y HN -0.120 nan 8.280 nan 0.000 0.555 197 I N -0.483 119.695 120.570 -0.653 0.000 2.676 197 I HA -0.200 3.970 4.170 -0.000 0.000 0.259 197 I C 0.651 176.463 176.117 -0.509 0.000 1.194 197 I CA 1.183 62.049 61.300 -0.722 0.000 1.473 197 I CB -0.344 37.068 38.000 -0.980 0.000 1.096 197 I HN 0.214 nan 8.210 nan 0.000 0.443 198 Y N 0.831 121.144 120.300 0.022 0.000 2.636 198 Y HA 0.344 4.894 4.550 -0.000 0.000 0.260 198 Y C 0.099 176.026 175.900 0.044 0.000 1.177 198 Y CA -0.449 57.704 58.100 0.087 0.000 1.209 198 Y CB 0.106 38.629 38.460 0.104 0.000 1.166 198 Y HN 0.090 nan 8.280 nan 0.000 0.531 199 E N 1.237 121.503 120.200 0.109 0.000 2.199 199 E HA 0.297 4.647 4.350 -0.000 0.000 0.265 199 E C -0.755 175.854 176.600 0.014 0.000 0.882 199 E CA -0.858 55.585 56.400 0.072 0.000 0.759 199 E CB 2.547 32.297 29.700 0.084 0.000 1.148 199 E HN 0.172 nan 8.360 nan 0.000 0.412 200 I N 1.685 122.248 120.570 -0.012 0.000 2.692 200 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 200 I C 0.909 176.981 176.117 -0.075 0.000 1.159 200 I CA 1.295 62.557 61.300 -0.062 0.000 1.423 200 I CB 0.267 38.217 38.000 -0.083 0.000 1.380 200 I HN 0.874 nan 8.210 nan 0.000 0.580 201 G N 5.228 113.962 108.800 -0.110 0.000 2.157 201 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.239 201 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.239 201 G C 0.350 175.202 174.900 -0.080 0.000 0.982 201 G CA 0.159 45.191 45.100 -0.113 0.000 0.650 201 G HN 0.687 nan 8.290 nan 0.000 0.527 202 N N 0.563 119.233 118.700 -0.051 0.000 2.238 202 N HA 0.353 5.093 4.740 -0.000 0.000 0.222 202 N C 1.705 177.192 175.510 -0.038 0.000 1.133 202 N CA 1.129 54.170 53.050 -0.015 0.000 0.854 202 N CB 0.412 38.944 38.487 0.076 0.000 1.041 202 N HN 1.411 nan 8.380 nan 0.000 0.510 203 G N 0.019 108.768 108.800 -0.085 0.000 2.162 203 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 203 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 203 G C -0.206 174.616 174.900 -0.130 0.000 0.976 203 G CA 0.395 45.418 45.100 -0.128 0.000 0.655 203 G HN 0.205 nan 8.290 nan 0.000 0.533 204 V N 1.344 121.208 119.914 -0.082 0.000 2.447 204 V HA 0.685 4.805 4.120 -0.000 0.000 0.292 204 V C -0.331 175.719 176.094 -0.074 0.000 1.021 204 V CA 0.056 62.314 62.300 -0.070 0.000 0.850 204 V CB 1.709 33.492 31.823 -0.067 0.000 1.005 204 V HN 0.771 nan 8.190 nan 0.000 0.426 205 D N 3.093 123.458 120.400 -0.058 0.000 2.725 205 D HA 0.252 4.891 4.640 -0.000 0.000 0.292 205 D C 0.422 176.644 176.300 -0.129 0.000 1.288 205 D CA -0.848 53.034 54.000 -0.196 0.000 0.784 205 D CB 1.207 41.893 40.800 -0.190 0.000 1.308 205 D HN 0.178 nan 8.370 nan 0.000 0.429 206 L N 0.495 121.541 121.223 -0.296 0.000 2.043 206 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 206 L C 1.699 178.491 176.870 -0.130 0.000 1.075 206 L CA 1.892 56.649 54.840 -0.138 0.000 0.752 206 L CB -0.463 41.492 42.059 -0.174 0.000 0.891 206 L HN 0.577 nan 8.230 nan 0.000 0.432 207 V N -1.514 118.313 119.914 -0.145 0.000 2.255 207 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 207 V C 2.369 178.499 176.094 0.061 0.000 1.038 207 V CA 2.126 64.312 62.300 -0.189 0.000 1.008 207 V CB -1.043 30.577 31.823 -0.338 0.000 0.645 207 V HN 0.482 nan 8.190 nan 0.000 0.449 208 T N -0.194 114.421 114.554 0.102 0.000 2.833 208 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 208 T C 1.727 176.588 174.700 0.268 0.000 1.054 208 T CA 2.051 64.251 62.100 0.167 0.000 1.135 208 T CB -0.183 68.719 68.868 0.056 0.000 0.869 208 T HN 0.602 nan 8.240 nan 0.000 0.466 209 T N 1.122 115.789 114.554 0.189 0.000 3.395 209 T HA 0.024 4.374 4.350 -0.000 0.000 0.230 209 T C 2.351 177.187 174.700 0.226 0.000 0.958 209 T CA 0.839 63.107 62.100 0.281 0.000 1.377 209 T CB -0.838 68.143 68.868 0.188 0.000 1.124 209 T HN 0.229 nan 8.240 nan 0.000 0.425 210 T N 2.610 117.231 114.554 0.111 0.000 2.635 210 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 210 T C 1.656 176.281 174.700 -0.125 0.000 1.040 210 T CA 1.688 63.809 62.100 0.036 0.000 1.156 210 T CB -0.631 68.255 68.868 0.030 0.000 0.863 210 T HN 0.332 nan 8.240 nan 0.000 0.430 211 F N 1.963 121.602 119.950 -0.518 0.000 2.206 211 F HA 0.157 4.684 4.527 -0.000 0.000 0.298 211 F C 2.356 177.917 175.800 -0.398 0.000 1.090 211 F CA 1.017 58.535 58.000 -0.802 0.000 1.323 211 F CB -0.786 37.614 39.000 -0.999 0.000 1.028 211 F HN 0.158 nan 8.300 nan 0.000 0.492 212 G N 0.182 108.859 108.800 -0.204 0.000 2.514 212 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 212 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 212 G C 1.634 176.226 174.900 -0.512 0.000 1.198 212 G CA 1.254 46.165 45.100 -0.314 0.000 0.780 212 G HN 0.466 nan 8.290 nan 0.000 0.565 213 H N 0.242 119.101 119.070 -0.352 0.000 2.352 213 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 213 H C 2.939 178.107 175.328 -0.266 0.000 1.097 213 H CA 1.831 57.681 56.048 -0.329 0.000 1.311 213 H CB -0.362 29.292 29.762 -0.179 0.000 1.377 213 H HN 0.299 nan 8.280 nan 0.000 0.504 214 T N 0.967 115.444 114.554 -0.128 0.000 2.732 214 T HA -0.087 4.263 4.350 -0.000 0.000 0.261 214 T C 2.170 176.756 174.700 -0.189 0.000 1.040 214 T CA 0.782 62.830 62.100 -0.087 0.000 1.145 214 T CB -0.322 68.582 68.868 0.060 0.000 0.866 214 T HN 0.074 nan 8.240 nan 0.000 0.427 215 I N 1.728 122.011 120.570 -0.478 0.000 2.361 215 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 215 I C 2.007 177.997 176.117 -0.212 0.000 1.133 215 I CA 1.127 62.151 61.300 -0.460 0.000 1.413 215 I CB -0.339 37.022 38.000 -1.065 0.000 1.073 215 I HN 0.177 nan 8.210 nan 0.000 0.424 216 D N 0.349 120.592 120.400 -0.262 0.000 2.084 216 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 216 D C 2.254 178.528 176.300 -0.043 0.000 0.990 216 D CA 2.049 55.957 54.000 -0.154 0.000 0.826 216 D CB -0.271 40.355 40.800 -0.291 0.000 0.971 216 D HN 0.507 nan 8.370 nan 0.000 0.453 217 I N -1.287 119.253 120.570 -0.051 0.000 2.454 217 I HA -0.133 4.037 4.170 -0.000 0.000 0.254 217 I C 2.172 178.319 176.117 0.050 0.000 1.156 217 I CA 0.798 62.121 61.300 0.037 0.000 1.433 217 I CB -0.429 37.594 38.000 0.037 0.000 1.082 217 I HN 0.093 nan 8.210 nan 0.000 0.432 218 L N 1.517 122.741 121.223 0.002 0.000 1.994 218 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 218 L C 2.703 179.524 176.870 -0.081 0.000 1.071 218 L CA 1.944 56.774 54.840 -0.017 0.000 0.745 218 L CB -0.856 41.216 42.059 0.023 0.000 0.892 218 L HN 0.284 nan 8.230 nan 0.000 0.431 219 Q N -1.846 117.918 119.800 -0.059 0.000 2.135 219 Q HA -0.275 4.064 4.340 -0.000 0.000 0.204 219 Q C 2.158 177.993 176.000 -0.275 0.000 0.981 219 Q CA 2.163 57.862 55.803 -0.173 0.000 0.856 219 Q CB -0.429 28.328 28.738 0.031 0.000 0.902 219 Q HN 0.632 nan 8.270 nan 0.000 0.425 220 Y N 0.444 120.644 120.300 -0.166 0.000 2.200 220 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 220 Y C 1.983 177.727 175.900 -0.261 0.000 1.137 220 Y CA 1.416 59.438 58.100 -0.130 0.000 1.163 220 Y CB 0.031 38.465 38.460 -0.043 0.000 0.988 220 Y HN 0.035 nan 8.280 nan 0.000 0.518 221 M N -0.916 118.565 119.600 -0.199 0.000 2.175 221 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 221 M C 1.813 177.913 176.300 -0.333 0.000 1.063 221 M CA 2.058 57.205 55.300 -0.254 0.000 1.119 221 M CB -0.306 32.234 32.600 -0.100 0.000 1.377 221 M HN 0.398 nan 8.290 nan 0.000 0.415 222 T N -3.556 110.779 114.554 -0.366 0.000 3.086 222 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 222 T C 0.623 174.976 174.700 -0.577 0.000 1.074 222 T CA 0.202 62.074 62.100 -0.379 0.000 0.988 222 T CB -0.187 68.495 68.868 -0.311 0.000 0.988 222 T HN 0.267 nan 8.240 nan 0.000 0.530 223 S N 0.576 115.748 115.700 -0.881 0.000 3.559 223 S HA -0.128 4.342 4.470 -0.000 0.000 0.369 223 S C 0.102 173.806 174.600 -1.494 0.000 0.987 223 S CA 0.720 58.047 58.200 -1.456 0.000 1.187 223 S CB -1.993 60.758 63.200 -0.749 0.000 0.914 223 S HN 0.982 nan 8.310 nan 0.000 0.480 224 S N -0.549 114.317 115.700 -1.389 0.000 2.541 224 S HA 0.736 5.205 4.470 -0.000 0.000 0.271 224 S C -0.672 173.561 174.600 -0.612 0.000 1.133 224 S CA -0.788 56.934 58.200 -0.797 0.000 0.876 224 S CB 1.034 63.955 63.200 -0.465 0.000 1.105 224 S HN 0.296 nan 8.310 nan 0.000 0.470 225 Y N 1.506 121.789 120.300 -0.029 0.000 2.408 225 Y HA 0.572 5.122 4.550 -0.000 0.000 0.324 225 Y C 0.207 176.027 175.900 -0.133 0.000 1.302 225 Y CA -0.791 57.320 58.100 0.018 0.000 1.384 225 Y CB 0.553 39.101 38.460 0.146 0.000 1.367 225 Y HN 0.547 nan 8.280 nan 0.000 0.525 226 F N -0.160 119.952 119.950 0.270 0.000 2.371 226 F HA 0.161 4.688 4.527 -0.000 0.000 0.329 226 F C 1.288 177.170 175.800 0.137 0.000 1.107 226 F CA 0.216 58.325 58.000 0.182 0.000 1.137 226 F CB 1.291 40.421 39.000 0.217 0.000 1.214 226 F HN 0.555 nan 8.300 nan 0.000 0.536 227 S N 1.201 117.069 115.700 0.280 0.000 2.620 227 S HA 0.334 4.804 4.470 -0.000 0.000 0.234 227 S C 0.480 175.177 174.600 0.161 0.000 1.064 227 S CA -0.256 58.050 58.200 0.178 0.000 0.920 227 S CB 0.205 63.475 63.200 0.117 0.000 0.826 227 S HN 0.543 nan 8.310 nan 0.000 0.557 228 R N 0.912 121.508 120.500 0.160 0.000 2.740 228 R HA 0.760 5.100 4.340 -0.000 0.000 0.282 228 R C -1.310 175.025 176.300 0.058 0.000 0.969 228 R CA -0.729 55.426 56.100 0.091 0.000 0.918 228 R CB 1.889 32.220 30.300 0.052 0.000 1.175 228 R HN 0.516 nan 8.270 nan 0.000 0.464 229 I N -1.507 119.046 120.570 -0.028 0.000 2.894 229 I HA 0.541 4.711 4.170 -0.000 0.000 0.302 229 I C -1.254 174.757 176.117 -0.177 0.000 1.188 229 I CA -0.727 60.460 61.300 -0.188 0.000 1.014 229 I CB 2.588 40.485 38.000 -0.171 0.000 1.242 229 I HN 0.441 nan 8.210 nan 0.000 0.430 230 N N 3.106 121.634 118.700 -0.287 0.000 2.336 230 N HA 0.798 5.538 4.740 -0.000 0.000 0.290 230 N C -1.971 173.435 175.510 -0.174 0.000 1.058 230 N CA -0.311 52.636 53.050 -0.172 0.000 0.865 230 N CB 2.652 41.068 38.487 -0.118 0.000 1.581 230 N HN 1.122 nan 8.380 nan 0.000 0.480 231 A N 3.334 126.104 122.820 -0.083 0.000 2.414 231 A HA 0.762 5.082 4.320 -0.000 0.000 0.306 231 A C -0.890 176.669 177.584 -0.043 0.000 1.054 231 A CA -0.589 51.424 52.037 -0.039 0.000 0.724 231 A CB 1.230 20.197 19.000 -0.054 0.000 1.267 231 A HN 0.637 nan 8.150 nan 0.000 0.418 232 M N 2.345 121.954 119.600 0.015 0.000 2.253 232 M HA 0.473 4.953 4.480 -0.000 0.000 0.314 232 M C -1.152 175.142 176.300 -0.010 0.000 1.019 232 M CA -0.669 54.599 55.300 -0.052 0.000 0.932 232 M CB 2.041 34.648 32.600 0.010 0.000 1.606 232 M HN 0.354 nan 8.290 nan 0.000 0.430 233 V N 3.545 123.336 119.914 -0.205 0.000 2.513 233 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 233 V C -0.954 175.017 176.094 -0.206 0.000 1.035 233 V CA -0.521 61.738 62.300 -0.067 0.000 0.889 233 V CB 1.701 33.467 31.823 -0.095 0.000 0.988 233 V HN 0.590 nan 8.190 nan 0.000 0.440 234 F N 2.370 122.349 119.950 0.048 0.000 2.532 234 F HA 0.530 5.057 4.527 -0.000 0.000 0.321 234 F C 0.389 176.226 175.800 0.062 0.000 1.089 234 F CA -0.926 57.111 58.000 0.062 0.000 0.926 234 F CB 1.728 40.778 39.000 0.084 0.000 1.168 234 F HN 0.416 nan 8.300 nan 0.000 0.459 235 N N 1.738 120.566 118.700 0.213 0.000 2.813 235 N HA 0.175 4.914 4.740 -0.000 0.000 0.282 235 N C -0.054 175.560 175.510 0.173 0.000 1.748 235 N CA -0.082 53.069 53.050 0.168 0.000 0.860 235 N CB -0.245 38.305 38.487 0.106 0.000 1.204 235 N HN 0.420 nan 8.380 nan 0.000 0.490 236 N N 0.280 119.109 118.700 0.214 0.000 2.515 236 N HA 0.130 4.870 4.740 -0.000 0.000 0.185 236 N C -0.140 175.481 175.510 0.185 0.000 1.109 236 N CA 0.638 53.802 53.050 0.190 0.000 0.903 236 N CB 0.524 39.122 38.487 0.186 0.000 0.969 236 N HN 0.550 nan 8.380 nan 0.000 0.450 237 I N 0.686 121.369 120.570 0.188 0.000 2.697 237 I HA 0.225 4.395 4.170 -0.000 0.000 0.279 237 I C -1.885 174.329 176.117 0.160 0.000 1.171 237 I CA -1.562 59.864 61.300 0.209 0.000 1.135 237 I CB 1.958 40.107 38.000 0.248 0.000 1.445 237 I HN -0.256 nan 8.210 nan 0.000 0.541 238 P HA -0.017 nan 4.420 nan 0.000 0.225 238 P C 0.054 177.402 177.300 0.080 0.000 1.156 238 P CA 1.184 64.342 63.100 0.095 0.000 0.787 238 P CB 0.329 32.074 31.700 0.074 0.000 0.802 239 E N 0.118 120.366 120.200 0.080 0.000 2.210 239 E HA 0.311 4.660 4.350 -0.000 0.000 0.266 239 E C -0.284 176.357 176.600 0.068 0.000 0.883 239 E CA -0.377 56.055 56.400 0.054 0.000 0.761 239 E CB 1.867 31.588 29.700 0.035 0.000 1.156 239 E HN 0.198 nan 8.360 nan 0.000 0.412 240 Q N 1.100 120.919 119.800 0.032 0.000 2.257 240 Q HA 0.285 4.625 4.340 -0.000 0.000 0.262 240 Q C -0.459 175.540 176.000 -0.003 0.000 0.997 240 Q CA -0.892 54.932 55.803 0.035 0.000 0.873 240 Q CB 1.911 30.637 28.738 -0.020 0.000 1.312 240 Q HN 0.250 nan 8.270 nan 0.000 0.450 241 E N 2.238 122.450 120.200 0.020 0.000 2.152 241 E HA 0.186 4.536 4.350 -0.000 0.000 0.285 241 E C -0.463 176.107 176.600 -0.051 0.000 1.043 241 E CA -0.193 56.202 56.400 -0.008 0.000 0.839 241 E CB 0.643 30.353 29.700 0.016 0.000 1.069 241 E HN 0.446 nan 8.360 nan 0.000 0.399 242 L N 4.444 125.621 121.223 -0.077 0.000 2.461 242 L HA 0.249 4.588 4.340 -0.000 0.000 0.272 242 L C 0.769 177.578 176.870 -0.102 0.000 1.197 242 L CA 0.194 54.966 54.840 -0.114 0.000 0.836 242 L CB 0.126 42.124 42.059 -0.101 0.000 1.105 242 L HN 0.449 nan 8.230 nan 0.000 0.477 243 I N -2.007 118.478 120.570 -0.143 0.000 2.994 243 I HA 0.503 4.673 4.170 -0.000 0.000 0.306 243 I C -0.948 175.091 176.117 -0.131 0.000 1.195 243 I CA -1.080 60.148 61.300 -0.121 0.000 1.001 243 I CB 2.091 40.017 38.000 -0.122 0.000 1.244 243 I HN 0.498 nan 8.210 nan 0.000 0.437 244 D N 2.378 122.726 120.400 -0.087 0.000 2.430 244 D HA 0.179 4.819 4.640 -0.000 0.000 0.285 244 D C 0.491 176.747 176.300 -0.073 0.000 1.210 244 D CA -0.008 53.948 54.000 -0.073 0.000 1.080 244 D CB 0.283 41.057 40.800 -0.044 0.000 1.134 244 D HN 0.722 nan 8.370 nan 0.000 0.562 245 E N -1.387 118.787 120.200 -0.043 0.000 2.250 245 E HA 0.082 4.431 4.350 -0.000 0.000 0.192 245 E C 2.067 178.665 176.600 -0.003 0.000 0.986 245 E CA -0.033 56.353 56.400 -0.024 0.000 0.849 245 E CB 0.118 29.811 29.700 -0.012 0.000 0.797 245 E HN 0.246 nan 8.360 nan 0.000 0.482 246 R N 0.103 120.600 120.500 -0.004 0.000 2.152 246 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 246 R C 1.061 177.370 176.300 0.015 0.000 1.117 246 R CA 1.010 57.115 56.100 0.007 0.000 0.981 246 R CB 0.001 30.303 30.300 0.003 0.000 0.870 246 R HN 0.321 nan 8.270 nan 0.000 0.451 247 G N 0.375 109.179 108.800 0.005 0.000 2.134 247 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.209 247 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.209 247 G C -0.493 174.415 174.900 0.013 0.000 0.993 247 G CA -0.420 44.691 45.100 0.019 0.000 0.669 247 G HN 0.215 nan 8.290 nan 0.000 0.519 248 N N 0.283 118.980 118.700 -0.004 0.000 2.456 248 N HA 0.471 5.211 4.740 -0.000 0.000 0.296 248 N C 0.382 175.882 175.510 -0.017 0.000 1.102 248 N CA -0.533 52.515 53.050 -0.004 0.000 0.924 248 N CB 0.954 39.439 38.487 -0.003 0.000 1.186 248 N HN 0.302 nan 8.380 nan 0.000 0.492 249 R N 1.298 121.792 120.500 -0.011 0.000 2.438 249 R HA 0.227 4.567 4.340 -0.000 0.000 0.287 249 R C 0.734 177.019 176.300 -0.024 0.000 1.077 249 R CA -0.114 55.974 56.100 -0.019 0.000 1.034 249 R CB 0.779 31.074 30.300 -0.009 0.000 0.993 249 R HN 0.455 nan 8.270 nan 0.000 0.459 250 L N 2.069 123.272 121.223 -0.033 0.000 2.685 250 L HA 0.191 4.531 4.340 -0.000 0.000 0.233 250 L C 1.037 177.891 176.870 -0.027 0.000 1.173 250 L CA -0.006 54.815 54.840 -0.031 0.000 0.961 250 L CB 0.099 42.133 42.059 -0.041 0.000 1.217 250 L HN 1.055 nan 8.230 nan 0.000 0.478 251 G N 0.566 109.352 108.800 -0.024 0.000 2.356 251 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.296 251 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.296 251 G C 0.078 174.964 174.900 -0.023 0.000 1.022 251 G CA 0.222 45.310 45.100 -0.021 0.000 0.961 251 G HN 0.388 nan 8.290 nan 0.000 0.510 252 Q N -0.889 118.894 119.800 -0.029 0.000 2.331 252 Q HA 0.492 4.831 4.340 -0.000 0.000 0.272 252 Q C 0.114 176.093 176.000 -0.036 0.000 1.062 252 Q CA -0.548 55.236 55.803 -0.031 0.000 0.806 252 Q CB 1.694 30.410 28.738 -0.036 0.000 1.312 252 Q HN 0.553 nan 8.270 nan 0.000 0.431 253 R N 0.503 120.985 120.500 -0.030 0.000 2.637 253 R HA 0.745 5.085 4.340 -0.000 0.000 0.291 253 R C -0.431 175.849 176.300 -0.034 0.000 0.963 253 R CA -0.764 55.319 56.100 -0.028 0.000 0.901 253 R CB 1.796 32.087 30.300 -0.014 0.000 1.160 253 R HN 0.421 nan 8.270 nan 0.000 0.457 254 V N -0.073 119.814 119.914 -0.045 0.000 2.789 254 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 254 V C -2.701 173.375 176.094 -0.031 0.000 1.073 254 V CA -3.047 59.222 62.300 -0.051 0.000 0.921 254 V CB 1.951 33.714 31.823 -0.100 0.000 1.009 254 V HN 0.591 nan 8.190 nan 0.000 0.426 255 P HA 0.385 nan 4.420 nan 0.000 0.275 255 P C -1.146 176.180 177.300 0.043 0.000 1.228 255 P CA -0.215 62.900 63.100 0.024 0.000 0.786 255 P CB 0.548 32.266 31.700 0.029 0.000 0.927 256 K N 0.860 121.307 120.400 0.078 0.000 2.601 256 K HA 0.348 4.667 4.320 -0.000 0.000 0.249 256 K C 0.267 176.939 176.600 0.121 0.000 0.966 256 K CA -0.436 55.935 56.287 0.140 0.000 0.827 256 K CB 0.903 33.512 32.500 0.180 0.000 1.178 256 K HN 0.431 nan 8.250 nan 0.000 0.437 257 T N -0.367 114.252 114.554 0.108 0.000 3.044 257 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 257 T C 0.978 175.705 174.700 0.044 0.000 1.081 257 T CA 0.371 62.510 62.100 0.065 0.000 1.040 257 T CB -0.320 68.572 68.868 0.040 0.000 0.962 257 T HN 0.313 nan 8.240 nan 0.000 0.506 258 V N -0.084 119.855 119.914 0.043 0.000 3.003 258 V HA 0.531 4.651 4.120 -0.000 0.000 0.305 258 V C -2.826 173.242 176.094 -0.044 0.000 1.078 258 V CA -2.540 59.732 62.300 -0.047 0.000 1.083 258 V CB 0.236 31.954 31.823 -0.175 0.000 1.039 258 V HN 0.005 nan 8.190 nan 0.000 0.481 259 P HA 0.319 nan 4.420 nan 0.000 0.275 259 P C -0.726 176.565 177.300 -0.015 0.000 1.228 259 P CA -0.099 63.000 63.100 -0.001 0.000 0.786 259 P CB 0.514 32.222 31.700 0.014 0.000 0.927 260 D N -1.930 118.538 120.400 0.113 0.000 2.441 260 D HA 0.069 4.708 4.640 -0.000 0.000 0.210 260 D C 0.195 176.599 176.300 0.173 0.000 1.102 260 D CA 0.419 54.506 54.000 0.145 0.000 0.840 260 D CB 0.061 40.950 40.800 0.149 0.000 0.990 260 D HN 0.331 nan 8.370 nan 0.000 0.505 261 H N -0.274 118.853 119.070 0.096 0.000 3.046 261 H HA 0.493 5.049 4.556 -0.000 0.000 0.363 261 H C -2.087 173.348 175.328 0.178 0.000 1.203 261 H CA -1.000 55.084 56.048 0.059 0.000 1.169 261 H CB 2.335 31.997 29.762 -0.167 0.000 1.851 261 H HN 0.047 nan 8.280 nan 0.000 0.546 262 L N 5.010 126.244 121.223 0.018 0.000 2.406 262 L HA 0.463 4.803 4.340 -0.000 0.000 0.272 262 L C -1.731 175.287 176.870 0.247 0.000 0.980 262 L CA -0.404 54.523 54.840 0.144 0.000 0.831 262 L CB 1.228 43.229 42.059 -0.098 0.000 1.253 262 L HN 0.464 nan 8.230 nan 0.000 0.406 263 L N 5.448 126.890 121.223 0.365 0.000 2.295 263 L HA 0.564 4.904 4.340 -0.000 0.000 0.285 263 L C -1.124 175.900 176.870 0.258 0.000 1.035 263 L CA -0.452 54.576 54.840 0.313 0.000 0.806 263 L CB 1.548 43.797 42.059 0.318 0.000 1.214 263 L HN 0.689 nan 8.230 nan 0.000 0.426 264 F N 3.824 123.827 119.950 0.089 0.000 2.574 264 F HA 0.445 4.972 4.527 -0.000 0.000 0.313 264 F C -0.984 174.863 175.800 0.079 0.000 1.130 264 F CA -0.306 57.719 58.000 0.041 0.000 0.936 264 F CB 1.573 40.602 39.000 0.049 0.000 1.219 264 F HN 0.531 nan 8.300 nan 0.000 0.445 265 Q N 4.801 124.202 119.800 -0.664 0.000 2.421 265 Q HA 0.920 5.260 4.340 -0.000 0.000 0.280 265 Q C -1.296 174.240 176.000 -0.775 0.000 1.085 265 Q CA -1.199 54.298 55.803 -0.510 0.000 0.807 265 Q CB 2.979 31.612 28.738 -0.175 0.000 1.405 265 Q HN 0.984 nan 8.270 nan 0.000 0.419 266 G N 0.454 109.038 108.800 -0.359 0.000 2.548 266 G HA2 0.615 4.575 3.960 -0.000 0.000 0.301 266 G HA3 0.615 4.575 3.960 -0.000 0.000 0.301 266 G C -1.417 173.610 174.900 0.212 0.000 1.349 266 G CA -0.294 44.733 45.100 -0.120 0.000 0.792 266 G HN 0.829 nan 8.290 nan 0.000 0.481 267 T N -1.039 113.715 114.554 0.332 0.000 2.861 267 T HA 0.692 5.042 4.350 -0.000 0.000 0.287 267 T C -0.210 174.584 174.700 0.156 0.000 1.003 267 T CA -0.668 61.556 62.100 0.207 0.000 0.977 267 T CB 1.683 70.616 68.868 0.108 0.000 0.996 267 T HN 0.494 nan 8.240 nan 0.000 0.448 268 L N 3.458 124.642 121.223 -0.065 0.000 2.371 268 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 268 L C 1.690 178.507 176.870 -0.090 0.000 1.124 268 L CA -0.825 53.870 54.840 -0.242 0.000 0.816 268 L CB 0.711 42.587 42.059 -0.305 0.000 1.129 268 L HN 0.692 nan 8.230 nan 0.000 0.448 269 L N 1.778 122.963 121.223 -0.062 0.000 1.971 269 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 269 L C 0.729 177.582 176.870 -0.028 0.000 1.072 269 L CA 1.247 56.087 54.840 -0.001 0.000 0.758 269 L CB -0.322 41.766 42.059 0.049 0.000 0.889 269 L HN 0.690 nan 8.230 nan 0.000 0.433 270 N N 0.891 119.546 118.700 -0.074 0.000 2.406 270 N HA 0.185 4.925 4.740 -0.000 0.000 0.274 270 N C 0.854 176.321 175.510 -0.072 0.000 1.249 270 N CA 1.067 54.070 53.050 -0.078 0.000 0.951 270 N CB 0.443 38.853 38.487 -0.128 0.000 1.241 270 N HN 0.441 nan 8.380 nan 0.000 0.485 271 G N 2.533 111.309 108.800 -0.039 0.000 2.176 271 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.253 271 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.253 271 G C 0.503 175.392 174.900 -0.018 0.000 0.979 271 G CA 0.145 45.228 45.100 -0.029 0.000 0.641 271 G HN 0.763 nan 8.290 nan 0.000 0.530 272 N N -1.434 117.256 118.700 -0.016 0.000 2.727 272 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 272 N C 0.291 175.803 175.510 0.003 0.000 1.048 272 N CA 1.041 54.092 53.050 0.001 0.000 0.714 272 N CB -1.243 37.251 38.487 0.011 0.000 0.959 272 N HN 1.124 nan 8.380 nan 0.000 0.544 273 V N 1.012 120.917 119.914 -0.014 0.000 2.521 273 V HA 0.220 4.339 4.120 -0.000 0.000 0.286 273 V C -1.660 174.455 176.094 0.035 0.000 1.034 273 V CA -0.843 61.457 62.300 -0.001 0.000 1.045 273 V CB 0.874 32.680 31.823 -0.028 0.000 0.974 273 V HN 0.229 nan 8.190 nan 0.000 0.480 274 P HA 0.242 nan 4.420 nan 0.000 0.271 274 P C -0.884 176.483 177.300 0.111 0.000 1.220 274 P CA 0.005 63.149 63.100 0.073 0.000 0.768 274 P CB 0.701 32.432 31.700 0.052 0.000 0.848 275 V N 2.747 122.755 119.914 0.157 0.000 2.482 275 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 275 V C -0.029 176.186 176.094 0.202 0.000 1.026 275 V CA -0.413 62.027 62.300 0.233 0.000 0.856 275 V CB 1.717 33.806 31.823 0.444 0.000 1.001 275 V HN 0.463 nan 8.190 nan 0.000 0.424 276 S N 3.653 119.460 115.700 0.179 0.000 2.451 276 S HA 0.683 5.153 4.470 -0.000 0.000 0.301 276 S C -0.756 173.966 174.600 0.202 0.000 1.116 276 S CA -0.297 57.994 58.200 0.152 0.000 1.093 276 S CB 1.049 64.308 63.200 0.098 0.000 1.017 276 S HN 0.883 nan 8.310 nan 0.000 0.482 277 C N 3.566 123.018 119.300 0.255 0.000 2.535 277 C HA 0.817 5.276 4.460 -0.000 0.000 0.319 277 C C -0.430 174.672 174.990 0.186 0.000 1.171 277 C CA -0.360 58.824 59.018 0.277 0.000 1.394 277 C CB 1.095 29.222 27.740 0.645 0.000 1.990 277 C HN 0.827 nan 8.230 nan 0.000 0.466 278 S N 3.718 119.393 115.700 -0.043 0.000 2.614 278 S HA 0.847 5.317 4.470 -0.000 0.000 0.288 278 S C -1.506 172.865 174.600 -0.382 0.000 1.137 278 S CA -0.265 57.910 58.200 -0.040 0.000 0.992 278 S CB 0.552 63.780 63.200 0.047 0.000 1.026 278 S HN 0.535 nan 8.310 nan 0.000 0.486 279 F N 3.305 123.077 119.950 -0.296 0.000 2.518 279 F HA 0.555 5.082 4.527 -0.000 0.000 0.323 279 F C 0.169 175.557 175.800 -0.687 0.000 1.129 279 F CA -0.674 57.130 58.000 -0.328 0.000 0.920 279 F CB 1.963 40.872 39.000 -0.152 0.000 1.160 279 F HN 0.463 nan 8.300 nan 0.000 0.440 280 K N 1.021 121.304 120.400 -0.195 0.000 2.281 280 K HA 0.652 4.972 4.320 -0.000 0.000 0.242 280 K C 0.794 177.411 176.600 0.028 0.000 0.971 280 K CA -0.562 55.658 56.287 -0.112 0.000 0.834 280 K CB 1.949 34.457 32.500 0.015 0.000 1.181 280 K HN 0.733 nan 8.250 nan 0.000 0.435 281 G N 1.083 109.923 108.800 0.066 0.000 2.603 281 G HA2 0.077 4.036 3.960 -0.000 0.000 0.214 281 G HA3 0.077 4.036 3.960 -0.000 0.000 0.214 281 G C 0.615 175.543 174.900 0.046 0.000 1.140 281 G CA 0.265 45.446 45.100 0.136 0.000 0.800 281 G HN 0.709 nan 8.290 nan 0.000 0.533 291 N N 1.247 119.926 118.700 -0.035 0.000 2.247 291 N HA -0.252 4.488 4.740 -0.000 0.000 0.187 291 N C 0.127 175.623 175.510 -0.024 0.000 0.885 291 N CA 2.061 55.093 53.050 -0.030 0.000 0.910 291 N CB -0.110 38.361 38.487 -0.026 0.000 1.055 291 N HN 0.509 nan 8.380 nan 0.000 0.813 292 L N -0.897 120.309 121.223 -0.028 0.000 2.526 292 L HA 0.506 4.846 4.340 -0.000 0.000 0.263 292 L C -1.762 175.085 176.870 -0.038 0.000 0.943 292 L CA -0.563 54.259 54.840 -0.030 0.000 0.859 292 L CB 2.144 44.205 42.059 0.003 0.000 1.313 292 L HN -0.186 nan 8.230 nan 0.000 0.406 293 V N 6.057 125.939 119.914 -0.053 0.000 2.569 293 V HA 0.552 4.672 4.120 -0.000 0.000 0.301 293 V C -0.468 175.604 176.094 -0.038 0.000 1.044 293 V CA -0.395 61.882 62.300 -0.038 0.000 0.874 293 V CB 1.928 33.733 31.823 -0.032 0.000 1.002 293 V HN 0.601 nan 8.190 nan 0.000 0.424 294 I N 3.519 124.077 120.570 -0.021 0.000 2.382 294 I HA 0.431 4.601 4.170 -0.000 0.000 0.285 294 I C -0.924 175.172 176.117 -0.035 0.000 1.007 294 I CA -0.281 61.008 61.300 -0.018 0.000 1.142 294 I CB 1.710 39.709 38.000 -0.002 0.000 1.289 294 I HN 0.483 nan 8.210 nan 0.000 0.453 295 D N 7.771 128.131 120.400 -0.068 0.000 2.392 295 D HA 0.471 5.110 4.640 -0.000 0.000 0.228 295 D C -0.504 175.588 176.300 -0.347 0.000 1.074 295 D CA -0.199 53.689 54.000 -0.187 0.000 0.838 295 D CB 1.349 42.053 40.800 -0.160 0.000 1.067 295 D HN 0.337 nan 8.370 nan 0.000 0.511 296 I N 4.500 124.884 120.570 -0.309 0.000 2.328 296 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 296 I C -0.010 175.944 176.117 -0.272 0.000 1.012 296 I CA -0.714 60.441 61.300 -0.242 0.000 1.195 296 I CB 0.981 38.929 38.000 -0.088 0.000 1.350 296 I HN 0.202 nan 8.210 nan 0.000 0.464 297 H N 5.613 124.702 119.070 0.033 0.000 2.640 297 H HA 0.397 4.953 4.556 -0.000 0.000 0.297 297 H C 0.350 175.688 175.328 0.016 0.000 1.073 297 H CA -0.347 55.716 56.048 0.024 0.000 1.305 297 H CB 1.393 31.158 29.762 0.005 0.000 1.404 297 H HN 0.746 nan 8.280 nan 0.000 0.459 298 G N 1.028 109.896 108.800 0.113 0.000 2.521 298 G HA2 0.192 4.152 3.960 -0.000 0.000 0.323 298 G HA3 0.192 4.152 3.960 -0.000 0.000 0.323 298 G C 1.047 175.977 174.900 0.052 0.000 1.211 298 G CA -0.338 44.801 45.100 0.065 0.000 0.979 298 G HN 0.522 nan 8.290 nan 0.000 0.490 299 T N -2.020 112.550 114.554 0.027 0.000 2.951 299 T HA 0.005 4.354 4.350 -0.000 0.000 0.268 299 T C 1.733 176.437 174.700 0.007 0.000 1.073 299 T CA 1.192 63.299 62.100 0.012 0.000 1.134 299 T CB 0.005 68.875 68.868 0.004 0.000 0.884 299 T HN 0.462 nan 8.240 nan 0.000 0.479 300 K N 0.004 120.413 120.400 0.015 0.000 2.306 300 K HA 0.324 4.644 4.320 -0.000 0.000 0.200 300 K C 0.871 177.503 176.600 0.052 0.000 1.083 300 K CA 0.192 56.494 56.287 0.024 0.000 0.959 300 K CB 0.600 33.102 32.500 0.004 0.000 0.994 300 K HN 0.151 nan 8.250 nan 0.000 0.492 301 R N 0.681 121.214 120.500 0.055 0.000 2.771 301 R HA 0.269 4.609 4.340 -0.000 0.000 0.274 301 R C -1.613 174.770 176.300 0.138 0.000 0.987 301 R CA -0.817 55.349 56.100 0.110 0.000 0.908 301 R CB 1.872 32.225 30.300 0.088 0.000 1.213 301 R HN -0.078 nan 8.270 nan 0.000 0.468 302 D N 1.366 121.897 120.400 0.219 0.000 2.163 302 D HA 0.407 5.046 4.640 -0.000 0.000 0.248 302 D C -1.009 175.469 176.300 0.298 0.000 1.035 302 D CA -0.329 53.818 54.000 0.246 0.000 0.872 302 D CB 1.599 42.560 40.800 0.268 0.000 1.183 302 D HN 0.208 nan 8.370 nan 0.000 0.445 303 L N 1.457 122.780 121.223 0.167 0.000 2.386 303 L HA 0.569 4.908 4.340 -0.000 0.000 0.271 303 L C -1.251 175.676 176.870 0.094 0.000 0.993 303 L CA -0.676 54.241 54.840 0.128 0.000 0.819 303 L CB 1.472 43.579 42.059 0.080 0.000 1.294 303 L HN 0.217 nan 8.230 nan 0.000 0.414 304 K N 4.928 125.392 120.400 0.106 0.000 2.443 304 K HA 0.636 4.956 4.320 -0.000 0.000 0.252 304 K C -2.026 174.596 176.600 0.037 0.000 0.933 304 K CA -0.606 55.733 56.287 0.087 0.000 0.792 304 K CB 1.880 34.503 32.500 0.205 0.000 1.185 304 K HN 0.639 nan 8.250 nan 0.000 0.425 305 L N 3.256 124.486 121.223 0.012 0.000 2.341 305 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 305 L C -0.504 176.346 176.870 -0.034 0.000 1.005 305 L CA -0.450 54.380 54.840 -0.016 0.000 0.818 305 L CB 1.979 44.035 42.059 -0.005 0.000 1.259 305 L HN 0.684 nan 8.230 nan 0.000 0.418 306 E N 1.045 121.202 120.200 -0.071 0.000 2.392 306 E HA 0.822 5.172 4.350 -0.000 0.000 0.269 306 E C -0.750 175.800 176.600 -0.083 0.000 0.924 306 E CA -1.000 55.362 56.400 -0.063 0.000 0.784 306 E CB 2.780 32.449 29.700 -0.052 0.000 1.292 306 E HN 0.668 nan 8.360 nan 0.000 0.447 307 G N 0.631 109.399 108.800 -0.054 0.000 2.692 307 G HA2 0.519 4.479 3.960 -0.000 0.000 0.291 307 G HA3 0.519 4.479 3.960 -0.000 0.000 0.291 307 G C -1.589 173.293 174.900 -0.030 0.000 1.423 307 G CA -0.506 44.569 45.100 -0.042 0.000 0.843 307 G HN 0.587 nan 8.290 nan 0.000 0.486 308 D N -1.037 119.351 120.400 -0.019 0.000 2.867 308 D HA 0.674 5.314 4.640 -0.000 0.000 0.308 308 D C 0.679 176.971 176.300 -0.014 0.000 1.202 308 D CA 0.169 54.159 54.000 -0.017 0.000 1.035 308 D CB 1.096 41.890 40.800 -0.011 0.000 1.427 308 D HN 1.807 nan 8.370 nan 0.000 0.570 313 E N 1.179 121.423 120.200 0.073 0.000 2.436 313 E HA 0.392 4.742 4.350 -0.000 0.000 0.262 313 E C 0.159 176.777 176.600 0.031 0.000 1.063 313 E CA -0.117 56.329 56.400 0.077 0.000 0.944 313 E CB 0.393 30.135 29.700 0.071 0.000 0.950 313 E HN 0.444 nan 8.360 nan 0.000 0.444 314 I N 2.016 122.590 120.570 0.005 0.000 6.282 314 I HA -0.277 3.892 4.170 -0.000 0.000 0.126 314 I C 0.487 176.535 176.117 -0.114 0.000 1.399 314 I CA 1.554 62.830 61.300 -0.040 0.000 2.516 314 I CB -1.872 36.153 38.000 0.042 0.000 2.632 314 I HN 0.943 nan 8.210 nan 0.000 0.293 315 S N 2.132 117.628 115.700 -0.340 0.000 2.733 315 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 315 S C 0.167 174.410 174.600 -0.595 0.000 1.062 315 S CA -0.166 57.830 58.200 -0.339 0.000 1.256 315 S CB 0.846 64.060 63.200 0.023 0.000 1.187 315 S HN 0.687 nan 8.310 nan 0.000 0.666 316 N N 0.616 118.910 118.700 -0.677 0.000 2.406 316 N HA 0.612 5.351 4.740 -0.000 0.000 0.283 316 N C -2.241 173.157 175.510 -0.187 0.000 1.074 316 N CA -0.360 52.503 53.050 -0.310 0.000 0.916 316 N CB 2.070 40.452 38.487 -0.175 0.000 1.639 316 N HN 0.296 nan 8.380 nan 0.000 0.485 317 L N 3.605 124.862 121.223 0.056 0.000 2.381 317 L HA 0.751 5.091 4.340 -0.000 0.000 0.274 317 L C -1.592 175.385 176.870 0.177 0.000 0.988 317 L CA -0.640 54.285 54.840 0.141 0.000 0.824 317 L CB 1.650 43.856 42.059 0.244 0.000 1.263 317 L HN 0.296 nan 8.230 nan 0.000 0.410 318 V N 5.848 125.796 119.914 0.057 0.000 2.638 318 V HA 0.568 4.688 4.120 -0.000 0.000 0.306 318 V C -0.790 175.192 176.094 -0.187 0.000 1.052 318 V CA -0.555 61.684 62.300 -0.101 0.000 0.885 318 V CB 1.829 33.501 31.823 -0.252 0.000 0.999 318 V HN 0.573 nan 8.190 nan 0.000 0.424 319 L N 5.023 126.127 121.223 -0.198 0.000 2.362 319 L HA 0.647 4.987 4.340 -0.000 0.000 0.275 319 L C -1.001 175.729 176.870 -0.233 0.000 0.998 319 L CA -0.148 54.636 54.840 -0.094 0.000 0.820 319 L CB 1.630 43.814 42.059 0.209 0.000 1.270 319 L HN 0.566 nan 8.230 nan 0.000 0.415 320 Y N 2.444 122.827 120.300 0.139 0.000 2.429 320 Y HA 0.614 5.163 4.550 -0.000 0.000 0.342 320 Y C -0.716 175.279 175.900 0.158 0.000 1.004 320 Y CA -0.978 57.198 58.100 0.127 0.000 1.075 320 Y CB 1.588 40.098 38.460 0.083 0.000 1.214 320 Y HN 0.493 nan 8.280 nan 0.000 0.455 321 Y N 0.196 120.598 120.300 0.171 0.000 2.570 321 Y HA 0.776 5.326 4.550 -0.000 0.000 0.345 321 Y C -0.754 175.185 175.900 0.065 0.000 1.014 321 Y CA -0.684 57.463 58.100 0.078 0.000 1.063 321 Y CB 2.177 40.651 38.460 0.023 0.000 1.272 321 Y HN 0.722 nan 8.280 nan 0.000 0.477 345 A N 0.283 123.108 122.820 0.009 0.000 2.414 345 A HA 0.764 5.084 4.320 -0.000 0.000 0.286 345 A C 0.247 177.842 177.584 0.019 0.000 1.073 345 A CA -0.192 51.853 52.037 0.012 0.000 0.727 345 A CB 1.428 20.437 19.000 0.015 0.000 1.215 345 A HN 0.247 nan 8.150 nan 0.000 0.430 346 G N 1.346 110.155 108.800 0.016 0.000 2.389 346 G HA2 0.601 4.561 3.960 -0.000 0.000 0.328 346 G HA3 0.601 4.561 3.960 -0.000 0.000 0.328 346 G C -0.638 174.287 174.900 0.041 0.000 1.133 346 G CA -0.632 44.480 45.100 0.021 0.000 0.891 346 G HN 0.651 nan 8.290 nan 0.000 0.485 347 K N 1.356 121.802 120.400 0.076 0.000 2.324 347 K HA 0.362 4.682 4.320 -0.000 0.000 0.253 347 K C -0.799 175.889 176.600 0.147 0.000 0.932 347 K CA -0.548 55.806 56.287 0.113 0.000 0.799 347 K CB 2.903 35.490 32.500 0.146 0.000 1.154 347 K HN 0.539 nan 8.250 nan 0.000 0.425 348 E N 2.716 122.990 120.200 0.124 0.000 2.195 348 E HA 0.464 4.813 4.350 -0.000 0.000 0.271 348 E C -0.637 176.067 176.600 0.173 0.000 0.923 348 E CA -0.766 55.722 56.400 0.148 0.000 0.790 348 E CB 1.776 31.530 29.700 0.091 0.000 1.155 348 E HN 0.304 nan 8.360 nan 0.000 0.402 349 I N 2.983 123.691 120.570 0.230 0.000 2.499 349 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 349 I C -0.674 175.530 176.117 0.144 0.000 1.048 349 I CA -0.534 60.864 61.300 0.162 0.000 1.062 349 I CB 1.684 39.768 38.000 0.140 0.000 1.238 349 I HN 0.526 nan 8.210 nan 0.000 0.426 350 M N 5.925 125.567 119.600 0.071 0.000 2.167 350 M HA 0.379 4.859 4.480 -0.000 0.000 0.333 350 M C -0.825 175.435 176.300 -0.066 0.000 1.030 350 M CA -0.294 55.005 55.300 -0.002 0.000 0.963 350 M CB 1.513 34.120 32.600 0.011 0.000 1.589 350 M HN 0.468 nan 8.290 nan 0.000 0.431 351 E N 3.688 123.823 120.200 -0.108 0.000 2.113 351 E HA 0.425 4.775 4.350 -0.000 0.000 0.273 351 E C -1.326 175.120 176.600 -0.256 0.000 0.924 351 E CA -0.595 55.686 56.400 -0.199 0.000 0.764 351 E CB 1.982 31.584 29.700 -0.164 0.000 1.104 351 E HN 0.437 nan 8.360 nan 0.000 0.406 352 V N 4.254 123.998 119.914 -0.283 0.000 2.435 352 V HA 0.288 4.408 4.120 -0.000 0.000 0.290 352 V C -0.932 175.014 176.094 -0.247 0.000 1.030 352 V CA -0.710 61.488 62.300 -0.169 0.000 0.881 352 V CB 0.566 32.340 31.823 -0.082 0.000 0.983 352 V HN 0.580 nan 8.190 nan 0.000 0.445 353 Y N 3.658 124.004 120.300 0.076 0.000 2.345 353 Y HA 0.647 5.197 4.550 -0.000 0.000 0.331 353 Y C -0.117 175.960 175.900 0.295 0.000 0.959 353 Y CA -0.509 57.667 58.100 0.128 0.000 1.204 353 Y CB 1.307 39.829 38.460 0.102 0.000 1.135 353 Y HN 0.777 nan 8.280 nan 0.000 0.477 354 H N 3.195 122.412 119.070 0.246 0.000 3.017 354 H HA 0.472 5.028 4.556 -0.000 0.000 0.340 354 H C -1.726 173.711 175.328 0.182 0.000 1.014 354 H CA -0.859 55.353 56.048 0.274 0.000 1.341 354 H CB 0.973 30.827 29.762 0.154 0.000 1.739 354 H HN 0.664 nan 8.280 nan 0.000 0.506 355 L N 6.484 127.586 121.223 -0.202 0.000 2.325 355 L HA 0.315 4.654 4.340 -0.000 0.000 0.284 355 L C 2.014 178.639 176.870 -0.410 0.000 1.089 355 L CA -0.305 54.379 54.840 -0.259 0.000 0.836 355 L CB 0.864 42.771 42.059 -0.254 0.000 1.184 355 L HN 0.696 nan 8.230 nan 0.000 0.444 356 R N 3.179 123.542 120.500 -0.228 0.000 2.122 356 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 356 R C 0.330 176.612 176.300 -0.030 0.000 1.129 356 R CA 1.785 57.820 56.100 -0.108 0.000 0.925 356 R CB 0.069 30.368 30.300 -0.000 0.000 0.850 356 R HN 0.685 nan 8.270 nan 0.000 0.431 357 N N -0.417 118.291 118.700 0.014 0.000 2.800 357 N HA 0.078 4.818 4.740 -0.000 0.000 0.240 357 N C -1.938 173.639 175.510 0.113 0.000 1.096 357 N CA -0.291 52.792 53.050 0.056 0.000 0.877 357 N CB 1.013 39.525 38.487 0.042 0.000 1.138 357 N HN 0.138 nan 8.380 nan 0.000 0.509 358 Y N 2.071 122.358 120.300 -0.021 0.000 2.350 358 Y HA 0.376 4.926 4.550 -0.000 0.000 0.338 358 Y C -0.870 175.053 175.900 0.038 0.000 0.961 358 Y CA -1.293 56.805 58.100 -0.004 0.000 1.100 358 Y CB 0.908 39.361 38.460 -0.012 0.000 1.179 358 Y HN 0.263 nan 8.280 nan 0.000 0.454 359 N N 4.708 123.057 118.700 -0.585 0.000 2.767 359 N HA 0.279 5.019 4.740 -0.000 0.000 0.238 359 N C 0.545 175.619 175.510 -0.726 0.000 1.083 359 N CA 0.526 53.300 53.050 -0.461 0.000 0.964 359 N CB 0.971 39.312 38.487 -0.244 0.000 1.252 359 N HN 0.868 nan 8.380 nan 0.000 0.512 360 A N 4.329 126.807 122.820 -0.570 0.000 1.986 360 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 360 A C 1.939 179.457 177.584 -0.110 0.000 1.171 360 A CA 1.140 52.988 52.037 -0.314 0.000 0.640 360 A CB -0.547 18.477 19.000 0.041 0.000 0.811 360 A HN 0.758 nan 8.150 nan 0.000 0.451 361 I N -0.679 119.850 120.570 -0.068 0.000 2.179 361 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 361 I C 2.062 178.172 176.117 -0.011 0.000 1.088 361 I CA 1.399 62.728 61.300 0.047 0.000 1.357 361 I CB -0.774 37.267 38.000 0.070 0.000 1.051 361 I HN 0.142 nan 8.210 nan 0.000 0.409 362 V N 1.325 121.185 119.914 -0.090 0.000 2.878 362 V HA 0.073 4.193 4.120 -0.000 0.000 0.250 362 V C 2.678 178.769 176.094 -0.004 0.000 1.075 362 V CA 1.375 63.626 62.300 -0.080 0.000 1.096 362 V CB -0.812 30.957 31.823 -0.090 0.000 0.724 362 V HN 0.495 nan 8.190 nan 0.000 0.467 363 G N 0.930 109.675 108.800 -0.092 0.000 2.440 363 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 363 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 363 G C 1.398 176.419 174.900 0.202 0.000 1.154 363 G CA 1.132 46.234 45.100 0.003 0.000 0.767 363 G HN 0.532 nan 8.290 nan 0.000 0.552 364 N N 0.271 119.076 118.700 0.174 0.000 2.290 364 N HA 0.023 4.762 4.740 -0.000 0.000 0.179 364 N C 2.058 177.686 175.510 0.197 0.000 1.016 364 N CA 0.377 53.551 53.050 0.208 0.000 0.871 364 N CB -0.208 38.396 38.487 0.195 0.000 0.987 364 N HN 0.253 nan 8.380 nan 0.000 0.431 365 I N 1.071 121.748 120.570 0.178 0.000 2.286 365 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 365 I C 2.388 178.647 176.117 0.237 0.000 1.115 365 I CA 1.017 62.414 61.300 0.161 0.000 1.392 365 I CB -0.351 37.678 38.000 0.050 0.000 1.065 365 I HN 0.256 nan 8.210 nan 0.000 0.418 366 H N 1.556 120.694 119.070 0.112 0.000 2.265 366 H HA -0.177 4.379 4.556 -0.000 0.000 0.295 366 H C 2.402 177.827 175.328 0.162 0.000 1.084 366 H CA 2.033 58.148 56.048 0.112 0.000 1.261 366 H CB -0.033 29.767 29.762 0.064 0.000 1.360 366 H HN 0.235 nan 8.280 nan 0.000 0.487 367 R N -0.341 120.381 120.500 0.369 0.000 2.152 367 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 367 R C 2.506 178.933 176.300 0.212 0.000 1.117 367 R CA 0.925 57.187 56.100 0.270 0.000 0.981 367 R CB -0.217 30.194 30.300 0.184 0.000 0.870 367 R HN 0.198 nan 8.270 nan 0.000 0.451 368 L N -0.217 121.106 121.223 0.166 0.000 2.017 368 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 368 L C 1.709 178.564 176.870 -0.025 0.000 1.073 368 L CA 1.752 56.622 54.840 0.050 0.000 0.745 368 L CB -0.556 41.503 42.059 0.000 0.000 0.894 368 L HN 0.079 nan 8.230 nan 0.000 0.432 369 Y N -0.563 119.732 120.300 -0.010 0.000 2.145 369 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 369 Y C 2.849 178.838 175.900 0.149 0.000 1.145 369 Y CA 1.887 59.936 58.100 -0.085 0.000 1.148 369 Y CB -0.330 37.943 38.460 -0.312 0.000 0.981 369 Y HN 0.319 nan 8.280 nan 0.000 0.507 370 Q N 0.371 120.385 119.800 0.357 0.000 2.135 370 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 370 Q C 2.389 178.583 176.000 0.323 0.000 0.981 370 Q CA 2.164 58.188 55.803 0.368 0.000 0.856 370 Q CB -0.429 28.514 28.738 0.343 0.000 0.902 370 Q HN 0.434 nan 8.270 nan 0.000 0.425 371 S N -0.926 114.932 115.700 0.265 0.000 2.406 371 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 371 S C 1.939 176.755 174.600 0.360 0.000 1.020 371 S CA 0.999 59.369 58.200 0.283 0.000 0.965 371 S CB -0.468 62.885 63.200 0.254 0.000 0.798 371 S HN 0.481 nan 8.310 nan 0.000 0.488 372 I N 1.909 122.602 120.570 0.204 0.000 2.252 372 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 372 I C 3.025 179.304 176.117 0.270 0.000 1.102 372 I CA 1.328 62.674 61.300 0.076 0.000 1.385 372 I CB -0.584 37.254 38.000 -0.271 0.000 1.064 372 I HN 0.490 nan 8.210 nan 0.000 0.414 373 S N 0.921 116.842 115.700 0.369 0.000 2.355 373 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 373 S C 1.693 176.513 174.600 0.368 0.000 1.031 373 S CA 1.738 60.124 58.200 0.309 0.000 0.993 373 S CB -0.294 63.161 63.200 0.424 0.000 0.859 373 S HN 0.352 nan 8.310 nan 0.000 0.453 374 D N 0.227 120.844 120.400 0.361 0.000 2.263 374 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 374 D C 1.404 177.889 176.300 0.308 0.000 0.971 374 D CA 0.768 54.955 54.000 0.311 0.000 0.867 374 D CB -0.386 40.571 40.800 0.262 0.000 0.929 374 D HN 0.563 nan 8.370 nan 0.000 0.492 375 F N 0.252 120.336 119.950 0.224 0.000 2.219 375 F HA -0.056 4.471 4.527 -0.000 0.000 0.294 375 F C 2.350 178.253 175.800 0.172 0.000 1.086 375 F CA 1.126 59.263 58.000 0.228 0.000 1.330 375 F CB -0.251 38.987 39.000 0.396 0.000 1.047 375 F HN -0.058 nan 8.300 nan 0.000 0.495 376 H N -0.491 118.562 119.070 -0.028 0.000 2.293 376 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 376 H C 1.531 176.631 175.328 -0.380 0.000 1.082 376 H CA 2.514 58.371 56.048 -0.319 0.000 1.308 376 H CB -0.659 28.770 29.762 -0.555 0.000 1.375 376 H HN 0.299 nan 8.280 nan 0.000 0.495 377 F N -0.064 119.893 119.950 0.012 0.000 2.773 377 F HA 0.117 4.644 4.527 -0.000 0.000 0.304 377 F C 0.824 176.590 175.800 -0.058 0.000 1.129 377 F CA -0.059 57.907 58.000 -0.055 0.000 1.378 377 F CB -0.055 38.961 39.000 0.027 0.000 1.095 377 F HN 0.113 nan 8.300 nan 0.000 0.565 378 N N 1.397 120.127 118.700 0.049 0.000 2.652 378 N HA -0.180 4.560 4.740 -0.000 0.000 0.281 378 N C 0.882 176.439 175.510 0.079 0.000 1.084 378 N CA 0.859 53.925 53.050 0.027 0.000 0.775 378 N CB -0.438 38.024 38.487 -0.041 0.000 0.923 378 N HN 0.230 nan 8.380 nan 0.000 0.558 379 T N 0.455 115.079 114.554 0.117 0.000 2.951 379 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 379 T C 1.416 176.154 174.700 0.063 0.000 1.073 379 T CA 0.953 63.112 62.100 0.098 0.000 1.134 379 T CB 0.176 69.116 68.868 0.120 0.000 0.884 379 T HN 0.380 nan 8.240 nan 0.000 0.479 380 K N 1.196 121.633 120.400 0.061 0.000 2.500 380 K HA 0.149 4.468 4.320 -0.000 0.000 0.206 380 K C -0.331 176.285 176.600 0.027 0.000 1.034 380 K CA -0.278 56.033 56.287 0.040 0.000 1.179 380 K CB 0.288 32.813 32.500 0.042 0.000 0.884 380 K HN -0.041 nan 8.250 nan 0.000 0.493 381 K N 1.305 121.720 120.400 0.025 0.000 5.029 381 K HA -0.204 4.116 4.320 -0.000 0.000 0.303 381 K C -0.524 176.079 176.600 0.006 0.000 0.753 381 K CA 1.069 57.363 56.287 0.011 0.000 0.889 381 K CB -1.489 31.016 32.500 0.009 0.000 1.950 381 K HN 0.399 nan 8.250 nan 0.000 0.390 382 I N 2.715 123.286 120.570 0.003 0.000 2.460 382 I HA 0.113 4.283 4.170 -0.000 0.000 0.277 382 I C -1.379 174.734 176.117 -0.007 0.000 1.057 382 I CA -2.313 58.988 61.300 0.002 0.000 1.179 382 I CB 1.445 39.451 38.000 0.010 0.000 1.329 382 I HN 0.014 nan 8.210 nan 0.000 0.478 383 P HA -0.136 nan 4.420 nan 0.000 0.223 383 P C 0.490 177.783 177.300 -0.011 0.000 1.144 383 P CA 1.182 64.273 63.100 -0.015 0.000 0.783 383 P CB 0.134 31.828 31.700 -0.010 0.000 0.771 384 E N -0.549 119.650 120.200 -0.003 0.000 2.335 384 E HA 0.161 4.511 4.350 -0.000 0.000 0.191 384 E C 0.003 176.611 176.600 0.013 0.000 1.077 384 E CA -0.128 56.275 56.400 0.004 0.000 1.010 384 E CB -0.166 29.538 29.700 0.007 0.000 1.141 384 E HN 0.316 nan 8.360 nan 0.000 0.452 385 L N 1.951 123.179 121.223 0.009 0.000 2.322 385 L HA 0.436 4.775 4.340 -0.000 0.000 0.281 385 L C -2.020 174.869 176.870 0.032 0.000 1.014 385 L CA -2.256 52.602 54.840 0.030 0.000 0.815 385 L CB 0.892 42.971 42.059 0.034 0.000 1.247 385 L HN -0.088 nan 8.230 nan 0.000 0.421 386 P HA 0.091 nan 4.420 nan 0.000 0.271 386 P C 0.510 177.878 177.300 0.113 0.000 1.244 386 P CA -0.413 62.736 63.100 0.082 0.000 0.793 386 P CB 0.583 32.348 31.700 0.108 0.000 0.984 387 S N -1.948 113.811 115.700 0.099 0.000 2.562 387 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 387 S C 0.414 175.214 174.600 0.332 0.000 0.975 387 S CA 0.192 58.458 58.200 0.111 0.000 0.918 387 S CB -0.265 62.958 63.200 0.037 0.000 0.772 387 S HN 0.540 nan 8.310 nan 0.000 0.531 388 Q N -0.053 119.939 119.800 0.320 0.000 2.353 388 Q HA 0.577 4.916 4.340 -0.000 0.000 0.275 388 Q C -1.833 174.305 176.000 0.231 0.000 1.029 388 Q CA -0.835 55.117 55.803 0.248 0.000 0.848 388 Q CB 2.395 31.184 28.738 0.084 0.000 1.390 388 Q HN 0.492 nan 8.270 nan 0.000 0.401 389 F N -1.587 118.402 119.950 0.064 0.000 2.556 389 F HA 0.582 5.109 4.527 -0.000 0.000 0.314 389 F C 0.201 175.996 175.800 -0.007 0.000 1.106 389 F CA -1.049 56.949 58.000 -0.004 0.000 0.911 389 F CB 0.359 39.308 39.000 -0.085 0.000 1.190 389 F HN 0.303 nan 8.300 nan 0.000 0.448 390 V N 2.597 122.606 119.914 0.159 0.000 2.233 390 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 390 V C 0.956 177.140 176.094 0.150 0.000 1.050 390 V CA 2.383 64.758 62.300 0.125 0.000 1.010 390 V CB -0.683 31.227 31.823 0.145 0.000 0.637 390 V HN 0.870 nan 8.190 nan 0.000 0.444 391 M N -1.622 118.126 119.600 0.246 0.000 2.618 391 M HA 0.429 4.909 4.480 -0.000 0.000 0.281 391 M C 0.452 176.872 176.300 0.199 0.000 1.267 391 M CA -0.567 54.854 55.300 0.201 0.000 0.845 391 M CB 2.306 34.944 32.600 0.063 0.000 1.732 391 M HN -0.087 nan 8.290 nan 0.000 0.461 392 Q N 1.144 120.997 119.800 0.090 0.000 2.123 392 Q HA 0.238 4.578 4.340 -0.000 0.000 0.196 392 Q C 1.105 177.040 176.000 -0.108 0.000 0.958 392 Q CA 2.028 57.777 55.803 -0.091 0.000 0.841 392 Q CB -0.032 28.666 28.738 -0.066 0.000 0.915 392 Q HN 1.140 nan 8.270 nan 0.000 0.455 393 G N 0.397 109.118 108.800 -0.130 0.000 2.596 393 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.304 393 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.304 393 G C 0.154 174.874 174.900 -0.301 0.000 1.189 393 G CA 0.531 45.398 45.100 -0.389 0.000 0.986 393 G HN 0.425 nan 8.290 nan 0.000 0.548 394 F N 2.869 122.782 119.950 -0.060 0.000 2.654 394 F HA 0.354 4.880 4.527 -0.000 0.000 0.303 394 F C 0.681 176.280 175.800 -0.335 0.000 1.099 394 F CA -0.807 57.045 58.000 -0.247 0.000 1.270 394 F CB 0.106 38.903 39.000 -0.338 0.000 1.024 394 F HN 0.090 nan 8.300 nan 0.000 0.548 395 D N 0.032 120.407 120.400 -0.043 0.000 2.414 395 D HA 0.027 4.667 4.640 -0.000 0.000 0.242 395 D C 1.194 177.469 176.300 -0.042 0.000 1.129 395 D CA 0.144 54.106 54.000 -0.064 0.000 0.885 395 D CB 0.787 41.533 40.800 -0.090 0.000 1.198 395 D HN 0.015 nan 8.370 nan 0.000 0.437 396 F N 0.318 120.270 119.950 0.003 0.000 2.128 396 F HA -0.118 4.409 4.527 -0.000 0.000 0.295 396 F C 1.309 177.138 175.800 0.047 0.000 1.100 396 F CA 0.754 58.785 58.000 0.051 0.000 1.260 396 F CB -0.038 38.959 39.000 -0.004 0.000 1.009 396 F HN 0.252 nan 8.300 nan 0.000 0.476 397 E N 0.101 120.403 120.200 0.169 0.000 2.345 397 E HA 0.505 4.855 4.350 -0.000 0.000 0.259 397 E C 0.664 177.179 176.600 -0.141 0.000 1.117 397 E CA -0.038 56.391 56.400 0.047 0.000 0.913 397 E CB 0.017 29.736 29.700 0.032 0.000 1.057 397 E HN 0.337 nan 8.360 nan 0.000 0.432 398 G N -0.238 108.459 108.800 -0.172 0.000 2.568 398 G HA2 0.055 4.015 3.960 -0.000 0.000 0.222 398 G HA3 0.055 4.015 3.960 -0.000 0.000 0.222 398 G C -0.741 174.016 174.900 -0.237 0.000 1.321 398 G CA -0.318 44.464 45.100 -0.531 0.000 0.893 398 G HN 0.989 nan 8.290 nan 0.000 0.569 399 F N -2.909 117.035 119.950 -0.010 0.000 2.686 399 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 399 F C -2.833 172.975 175.800 0.014 0.000 1.128 399 F CA -2.552 55.431 58.000 -0.027 0.000 0.946 399 F CB 0.960 39.903 39.000 -0.095 0.000 1.336 399 F HN 0.513 nan 8.300 nan 0.000 0.457 400 P HA 0.250 nan 4.420 nan 0.000 0.271 400 P C -0.366 177.051 177.300 0.195 0.000 1.216 400 P CA 0.007 63.166 63.100 0.098 0.000 0.776 400 P CB 1.163 32.858 31.700 -0.007 0.000 0.881 401 T N -0.437 114.211 114.554 0.156 0.000 2.905 401 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 401 T C 0.995 175.787 174.700 0.153 0.000 1.031 401 T CA -0.668 61.523 62.100 0.151 0.000 1.002 401 T CB 0.252 69.184 68.868 0.107 0.000 1.200 401 T HN -0.059 nan 8.240 nan 0.000 0.560 402 L N 0.220 121.561 121.223 0.196 0.000 2.191 402 L HA 0.069 4.409 4.340 -0.000 0.000 0.212 402 L C 2.571 179.556 176.870 0.191 0.000 1.103 402 L CA 1.609 56.607 54.840 0.264 0.000 0.769 402 L CB -1.434 40.833 42.059 0.346 0.000 0.908 402 L HN 0.815 nan 8.230 nan 0.000 0.438 403 M N -0.588 119.080 119.600 0.113 0.000 2.132 403 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 403 M C 1.805 178.055 176.300 -0.084 0.000 1.065 403 M CA 1.656 56.855 55.300 -0.168 0.000 1.122 403 M CB -0.635 31.905 32.600 -0.100 0.000 1.365 403 M HN 0.225 nan 8.290 nan 0.000 0.411 404 D N 0.221 120.624 120.400 0.004 0.000 2.117 404 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 404 D C 1.898 178.207 176.300 0.014 0.000 0.987 404 D CA 1.795 55.795 54.000 -0.000 0.000 0.829 404 D CB -0.279 40.523 40.800 0.004 0.000 0.961 404 D HN 0.530 nan 8.370 nan 0.000 0.460 405 A N 1.030 123.910 122.820 0.099 0.000 1.933 405 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 405 A C 2.185 179.968 177.584 0.331 0.000 1.175 405 A CA 0.827 53.018 52.037 0.257 0.000 0.628 405 A CB -0.636 18.639 19.000 0.457 0.000 0.814 405 A HN 0.192 nan 8.150 nan 0.000 0.444 406 L N 0.254 121.588 121.223 0.184 0.000 1.994 406 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 406 L C 2.274 179.190 176.870 0.077 0.000 1.071 406 L CA 1.894 56.806 54.840 0.119 0.000 0.745 406 L CB -0.517 41.472 42.059 -0.116 0.000 0.892 406 L HN 0.453 nan 8.230 nan 0.000 0.431 407 I N -1.057 119.497 120.570 -0.026 0.000 2.194 407 I HA -0.332 3.837 4.170 -0.000 0.000 0.246 407 I C 2.397 178.522 176.117 0.014 0.000 1.093 407 I CA 1.346 62.606 61.300 -0.067 0.000 1.355 407 I CB -0.557 37.354 38.000 -0.149 0.000 1.046 407 I HN 0.352 nan 8.210 nan 0.000 0.413 408 L N 0.389 121.635 121.223 0.037 0.000 2.017 408 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 408 L C 2.646 179.598 176.870 0.136 0.000 1.073 408 L CA 2.035 56.883 54.840 0.013 0.000 0.745 408 L CB -1.122 40.808 42.059 -0.215 0.000 0.894 408 L HN 0.254 nan 8.230 nan 0.000 0.432 409 H N -0.058 119.168 119.070 0.261 0.000 2.390 409 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 409 H C 2.419 177.819 175.328 0.121 0.000 1.106 409 H CA 1.928 58.108 56.048 0.221 0.000 1.297 409 H CB 0.067 29.923 29.762 0.156 0.000 1.375 409 H HN 0.380 nan 8.280 nan 0.000 0.509 410 R N -0.105 120.509 120.500 0.191 0.000 2.096 410 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 410 R C 2.402 178.759 176.300 0.096 0.000 1.127 410 R CA 1.001 57.160 56.100 0.098 0.000 0.968 410 R CB -0.258 30.055 30.300 0.021 0.000 0.861 410 R HN 0.123 nan 8.270 nan 0.000 0.440 411 L N 0.780 122.064 121.223 0.101 0.000 2.109 411 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 411 L C 1.898 178.845 176.870 0.128 0.000 1.086 411 L CA 1.486 56.391 54.840 0.108 0.000 0.760 411 L CB -0.135 41.989 42.059 0.109 0.000 0.910 411 L HN 0.086 nan 8.230 nan 0.000 0.437 412 I N -0.204 120.460 120.570 0.158 0.000 2.202 412 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 412 I C 2.499 178.730 176.117 0.191 0.000 1.091 412 I CA 1.357 62.760 61.300 0.172 0.000 1.368 412 I CB -1.272 36.862 38.000 0.224 0.000 1.058 412 I HN 0.385 nan 8.210 nan 0.000 0.410 413 E N 1.686 122.007 120.200 0.202 0.000 2.058 413 E HA -0.189 4.160 4.350 -0.000 0.000 0.194 413 E C 2.226 178.914 176.600 0.145 0.000 0.997 413 E CA 2.163 58.678 56.400 0.191 0.000 0.801 413 E CB -0.268 29.506 29.700 0.123 0.000 0.746 413 E HN 0.264 nan 8.360 nan 0.000 0.450 414 S N -0.614 115.145 115.700 0.099 0.000 2.400 414 S HA -0.130 4.340 4.470 -0.000 0.000 0.232 414 S C 1.956 176.581 174.600 0.043 0.000 1.025 414 S CA 1.007 59.247 58.200 0.067 0.000 0.993 414 S CB -0.326 62.912 63.200 0.063 0.000 0.808 414 S HN 0.178 nan 8.310 nan 0.000 0.478 415 V N 0.539 120.460 119.914 0.012 0.000 2.237 415 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 415 V C 1.846 177.851 176.094 -0.149 0.000 1.046 415 V CA 1.785 64.021 62.300 -0.106 0.000 1.007 415 V CB -0.759 30.886 31.823 -0.297 0.000 0.638 415 V HN 0.514 nan 8.190 nan 0.000 0.445 416 Y N 0.210 120.484 120.300 -0.044 0.000 2.165 416 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 416 Y C 2.616 178.492 175.900 -0.039 0.000 1.155 416 Y CA 2.209 60.280 58.100 -0.050 0.000 1.164 416 Y CB -0.278 38.155 38.460 -0.045 0.000 0.978 416 Y HN 0.141 nan 8.280 nan 0.000 0.513 417 K N -0.286 120.192 120.400 0.130 0.000 2.032 417 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 417 K C 2.579 179.195 176.600 0.028 0.000 1.048 417 K CA 1.492 57.818 56.287 0.065 0.000 0.927 417 K CB -0.358 32.172 32.500 0.051 0.000 0.712 417 K HN 0.173 nan 8.250 nan 0.000 0.441 418 S N 0.705 116.411 115.700 0.010 0.000 2.370 418 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 418 S C 1.769 176.352 174.600 -0.028 0.000 1.033 418 S CA 1.964 60.155 58.200 -0.014 0.000 1.011 418 S CB -0.444 62.739 63.200 -0.029 0.000 0.852 418 S HN 0.451 nan 8.310 nan 0.000 0.457 419 N N 0.900 119.577 118.700 -0.037 0.000 2.084 419 N HA -0.113 4.626 4.740 -0.000 0.000 0.190 419 N C 1.959 177.444 175.510 -0.043 0.000 1.030 419 N CA 2.136 55.151 53.050 -0.058 0.000 0.849 419 N CB -0.450 37.990 38.487 -0.077 0.000 1.012 419 N HN 0.618 nan 8.380 nan 0.000 0.423 420 M N -0.324 119.271 119.600 -0.008 0.000 2.064 420 M HA -0.107 4.372 4.480 -0.000 0.000 0.260 420 M C 1.895 178.184 176.300 -0.017 0.000 1.073 420 M CA 1.567 56.861 55.300 -0.010 0.000 1.124 420 M CB -0.167 32.438 32.600 0.008 0.000 1.326 420 M HN 0.231 nan 8.290 nan 0.000 0.410 421 M N 0.318 119.912 119.600 -0.010 0.000 2.446 421 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 421 M C 0.862 177.152 176.300 -0.017 0.000 1.066 421 M CA 1.106 56.399 55.300 -0.011 0.000 1.087 421 M CB -0.525 32.073 32.600 -0.004 0.000 1.406 421 M HN 0.713 nan 8.290 nan 0.000 0.459 422 G N 1.973 110.758 108.800 -0.026 0.000 2.350 422 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.298 422 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.298 422 G C -0.061 174.824 174.900 -0.024 0.000 1.037 422 G CA 0.409 45.490 45.100 -0.031 0.000 1.074 422 G HN 0.621 nan 8.290 nan 0.000 0.511 423 S N -1.716 113.971 115.700 -0.022 0.000 2.579 423 S HA 0.788 5.258 4.470 -0.000 0.000 0.272 423 S C -0.405 174.182 174.600 -0.022 0.000 1.141 423 S CA -0.105 58.084 58.200 -0.018 0.000 0.843 423 S CB 2.147 65.341 63.200 -0.010 0.000 1.122 423 S HN 0.647 nan 8.310 nan 0.000 0.468 424 T N 2.654 117.195 114.554 -0.021 0.000 2.749 424 T HA 0.441 4.791 4.350 -0.000 0.000 0.295 424 T C -0.271 174.424 174.700 -0.010 0.000 0.936 424 T CA -0.286 61.799 62.100 -0.025 0.000 1.060 424 T CB -0.200 68.652 68.868 -0.026 0.000 0.904 424 T HN 0.471 nan 8.240 nan 0.000 0.500 425 L N 3.689 124.908 121.223 -0.007 0.000 2.322 425 L HA 0.451 4.791 4.340 -0.000 0.000 0.279 425 L C 0.610 177.496 176.870 0.027 0.000 1.036 425 L CA -1.046 53.801 54.840 0.011 0.000 0.807 425 L CB 1.055 43.123 42.059 0.015 0.000 1.226 425 L HN 0.518 nan 8.230 nan 0.000 0.433 426 N N 1.914 120.635 118.700 0.034 0.000 2.439 426 N HA 0.143 4.883 4.740 -0.000 0.000 0.243 426 N C 0.268 175.811 175.510 0.056 0.000 1.088 426 N CA -0.431 52.649 53.050 0.049 0.000 0.940 426 N CB 1.088 39.602 38.487 0.045 0.000 1.180 426 N HN 0.430 nan 8.380 nan 0.000 0.505 427 V N 1.209 121.170 119.914 0.078 0.000 3.444 427 V HA 0.161 4.281 4.120 -0.000 0.000 0.308 427 V C 1.284 177.418 176.094 0.067 0.000 1.371 427 V CA 0.517 62.862 62.300 0.075 0.000 1.141 427 V CB -0.719 31.167 31.823 0.104 0.000 1.037 427 V HN 0.582 nan 8.190 nan 0.000 0.433 428 S N 0.157 115.901 115.700 0.073 0.000 2.603 428 S HA -0.002 4.468 4.470 -0.000 0.000 0.229 428 S C 1.381 175.966 174.600 -0.024 0.000 0.972 428 S CA 1.019 59.254 58.200 0.058 0.000 0.935 428 S CB -0.601 62.652 63.200 0.087 0.000 0.769 428 S HN 0.650 nan 8.310 nan 0.000 0.536 429 N N 0.856 119.546 118.700 -0.016 0.000 2.368 429 N HA 0.334 5.074 4.740 -0.000 0.000 0.178 429 N C 0.357 175.777 175.510 -0.151 0.000 1.076 429 N CA -0.080 52.962 53.050 -0.012 0.000 0.889 429 N CB -0.069 38.508 38.487 0.150 0.000 1.040 429 N HN 0.419 nan 8.380 nan 0.000 0.463 430 I N 1.941 122.431 120.570 -0.133 0.000 3.017 430 I HA -0.274 3.895 4.170 -0.000 0.000 0.310 430 I C 1.220 177.119 176.117 -0.363 0.000 1.220 430 I CA 0.943 62.132 61.300 -0.185 0.000 1.450 430 I CB 0.322 38.250 38.000 -0.120 0.000 1.317 430 I HN 0.314 nan 8.210 nan 0.000 0.570 431 S N 2.349 117.830 115.700 -0.364 0.000 2.659 431 S HA -0.191 4.279 4.470 -0.000 0.000 0.264 431 S C 0.102 174.499 174.600 -0.338 0.000 1.310 431 S CA 0.217 58.137 58.200 -0.465 0.000 1.262 431 S CB -1.561 61.104 63.200 -0.891 0.000 1.548 431 S HN 0.741 nan 8.310 nan 0.000 0.657 432 H N 1.840 120.811 119.070 -0.165 0.000 2.487 432 H HA 0.494 5.049 4.556 -0.000 0.000 0.333 432 H C 1.605 176.824 175.328 -0.182 0.000 1.114 432 H CA 0.284 56.281 56.048 -0.085 0.000 1.310 432 H CB 0.244 29.985 29.762 -0.035 0.000 1.462 432 H HN 0.558 nan 8.280 nan 0.000 0.516 433 Y N 2.116 122.480 120.300 0.107 0.000 1.384 433 Y HA -0.478 4.072 4.550 -0.000 0.000 0.095 433 Y C 0.404 176.300 175.900 -0.007 0.000 0.643 433 Y CA 1.226 59.353 58.100 0.045 0.000 0.404 433 Y CB -1.402 37.090 38.460 0.053 0.000 0.530 433 Y HN 0.791 nan 8.280 nan 0.000 0.792 434 S N 0.000 115.689 115.700 -0.018 0.000 2.498 434 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 434 S CA 0.000 58.242 58.200 0.069 0.000 1.107 434 S CB 0.000 63.346 63.200 0.243 0.000 0.593 434 S HN 0.000 nan 8.310 nan 0.000 0.517