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 1o3s_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRDTVGRIL KMLEDQNLIS AHGKTIVVYG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.358 176.300 0.097 0.000 2.045 8 D CA 0.000 54.050 54.000 0.084 0.000 0.868 8 D CB 0.000 40.859 40.800 0.099 0.000 0.688 9 P HA -0.069 nan 4.420 nan 0.000 0.215 9 P C 1.222 178.620 177.300 0.164 0.000 1.157 9 P CA 1.467 64.629 63.100 0.104 0.000 0.856 9 P CB -0.097 31.641 31.700 0.064 0.000 0.786 10 T N 0.535 115.187 114.554 0.165 0.000 2.569 10 T HA -0.139 4.211 4.350 0.000 0.000 0.263 10 T C 2.193 177.118 174.700 0.376 0.000 1.074 10 T CA 1.066 63.324 62.100 0.263 0.000 1.176 10 T CB -1.407 67.580 68.868 0.200 0.000 0.863 10 T HN -0.033 nan 8.240 nan 0.000 0.410 11 L N 1.224 122.603 121.223 0.261 0.000 2.263 11 L HA -0.145 4.195 4.340 0.000 0.000 0.216 11 L C 2.966 179.965 176.870 0.215 0.000 1.111 11 L CA 1.630 56.607 54.840 0.229 0.000 0.773 11 L CB -0.626 41.501 42.059 0.113 0.000 0.906 11 L HN 0.497 nan 8.230 nan 0.000 0.439 12 E N -0.613 119.713 120.200 0.210 0.000 2.107 12 E HA -0.251 4.099 4.350 0.000 0.000 0.191 12 E C 1.996 178.734 176.600 0.229 0.000 0.982 12 E CA 0.975 57.473 56.400 0.164 0.000 0.809 12 E CB -0.117 29.672 29.700 0.147 0.000 0.756 12 E HN 0.532 nan 8.360 nan 0.000 0.459 13 W N 0.371 121.757 121.300 0.144 0.000 2.402 13 W HA -0.175 4.485 4.660 0.000 0.000 0.286 13 W C 1.619 178.318 176.519 0.300 0.000 1.221 13 W CA 1.008 58.467 57.345 0.189 0.000 1.257 13 W CB -0.481 29.071 29.460 0.152 0.000 1.120 13 W HN 0.104 nan 8.180 nan 0.000 0.551 14 F N 1.149 121.015 119.950 -0.140 0.000 2.014 14 F HA -0.197 4.331 4.527 0.000 0.000 0.295 14 F C 2.241 177.928 175.800 -0.187 0.000 1.145 14 F CA 2.490 60.288 58.000 -0.335 0.000 1.178 14 F CB -1.099 37.851 39.000 -0.084 0.000 0.972 14 F HN -0.165 nan 8.300 nan 0.000 0.476 15 L N 0.497 121.562 121.223 -0.264 0.000 1.997 15 L HA -0.339 4.001 4.340 0.000 0.000 0.216 15 L C 2.684 179.404 176.870 -0.250 0.000 1.074 15 L CA 2.071 56.699 54.840 -0.354 0.000 0.763 15 L CB -1.662 40.288 42.059 -0.183 0.000 0.890 15 L HN 0.424 nan 8.230 nan 0.000 0.434 16 S N -1.138 114.476 115.700 -0.143 0.000 2.461 16 S HA -0.270 4.201 4.470 0.000 0.000 0.249 16 S C 1.388 175.819 174.600 -0.282 0.000 1.012 16 S CA 1.815 59.918 58.200 -0.161 0.000 0.982 16 S CB -0.720 62.415 63.200 -0.109 0.000 0.764 16 S HN 0.581 nan 8.310 nan 0.000 0.506 17 H N -0.674 118.201 119.070 -0.326 0.000 2.586 17 H HA 0.448 5.004 4.556 0.000 0.000 0.273 17 H C -0.001 175.182 175.328 -0.241 0.000 0.997 17 H CA -0.245 55.634 56.048 -0.281 0.000 1.177 17 H CB 0.216 29.757 29.762 -0.369 0.000 1.471 17 H HN 0.405 nan 8.280 nan 0.000 0.538 18 C N 0.595 119.780 119.300 -0.191 0.000 2.435 18 C HA 0.349 4.809 4.460 0.000 0.000 0.333 18 C C 0.458 175.467 174.990 0.031 0.000 1.202 18 C CA -0.972 57.950 59.018 -0.160 0.000 1.830 18 C CB 0.894 28.425 27.740 -0.349 0.000 2.326 18 C HN 0.569 nan 8.230 nan 0.000 0.507 19 H N 1.338 120.362 119.070 -0.076 0.000 2.547 19 H HA 0.435 4.991 4.556 0.000 0.000 0.362 19 H C -0.230 175.083 175.328 -0.026 0.000 1.181 19 H CA -0.578 55.433 56.048 -0.063 0.000 1.376 19 H CB 0.693 30.453 29.762 -0.003 0.000 1.488 19 H HN 0.341 nan 8.280 nan 0.000 0.583 20 I N 1.723 122.306 120.570 0.022 0.000 2.562 20 I HA 0.244 4.414 4.170 0.000 0.000 0.301 20 I C 0.216 176.261 176.117 -0.120 0.000 1.003 20 I CA -0.377 60.944 61.300 0.036 0.000 1.127 20 I CB 1.434 39.435 38.000 0.003 0.000 1.304 20 I HN 0.607 nan 8.210 nan 0.000 0.446 21 H N 3.665 122.780 119.070 0.075 0.000 2.895 21 H HA 0.511 5.067 4.556 0.000 0.000 0.373 21 H C -0.860 174.452 175.328 -0.026 0.000 1.174 21 H CA -0.837 55.197 56.048 -0.022 0.000 1.144 21 H CB 3.210 32.950 29.762 -0.037 0.000 1.793 21 H HN 0.398 nan 8.280 nan 0.000 0.551 22 K N 1.610 121.963 120.400 -0.078 0.000 2.328 22 K HA 0.465 4.785 4.320 0.000 0.000 0.246 22 K C -1.451 174.999 176.600 -0.250 0.000 0.955 22 K CA -0.755 55.523 56.287 -0.015 0.000 0.817 22 K CB 2.108 34.606 32.500 -0.003 0.000 1.208 22 K HN 0.358 nan 8.250 nan 0.000 0.432 23 Y N 1.227 121.570 120.300 0.072 0.000 2.406 23 Y HA 0.274 4.824 4.550 0.000 0.000 0.340 23 Y C -2.252 173.668 175.900 0.033 0.000 0.975 23 Y CA -2.414 55.718 58.100 0.053 0.000 1.056 23 Y CB 1.529 40.012 38.460 0.040 0.000 1.210 23 Y HN 0.431 nan 8.280 nan 0.000 0.448 24 P HA 0.052 nan 4.420 nan 0.000 0.274 24 P C 0.040 177.393 177.300 0.090 0.000 1.231 24 P CA -0.230 62.923 63.100 0.089 0.000 0.790 24 P CB 1.373 33.108 31.700 0.059 0.000 0.951 25 S N 1.594 117.328 115.700 0.056 0.000 2.569 25 S HA -0.009 4.461 4.470 0.000 0.000 0.274 25 S C 0.917 175.537 174.600 0.034 0.000 1.353 25 S CA 0.627 58.850 58.200 0.038 0.000 1.023 25 S CB -0.454 62.758 63.200 0.019 0.000 0.876 25 S HN 0.573 nan 8.310 nan 0.000 0.540 26 K N -0.511 119.901 120.400 0.021 0.000 3.606 26 K HA -0.181 4.139 4.320 0.000 0.000 0.289 26 K C 0.453 177.063 176.600 0.017 0.000 1.221 26 K CA 1.307 57.601 56.287 0.012 0.000 1.028 26 K CB -2.341 30.164 32.500 0.009 0.000 1.299 26 K HN 0.981 nan 8.250 nan 0.000 0.454 27 S N 0.183 115.909 115.700 0.044 0.000 2.634 27 S HA 0.317 4.787 4.470 0.000 0.000 0.261 27 S C 0.246 174.855 174.600 0.015 0.000 1.271 27 S CA 0.081 58.321 58.200 0.066 0.000 0.985 27 S CB 1.761 65.051 63.200 0.150 0.000 0.968 27 S HN 0.276 nan 8.310 nan 0.000 0.568 28 T N 0.377 114.932 114.554 0.002 0.000 2.815 28 T HA 0.507 4.857 4.350 0.000 0.000 0.289 28 T C 0.508 175.069 174.700 -0.232 0.000 1.000 28 T CA -0.851 61.178 62.100 -0.118 0.000 0.958 28 T CB 0.439 69.240 68.868 -0.112 0.000 0.944 28 T HN 0.397 nan 8.240 nan 0.000 0.442 29 L N 4.761 125.741 121.223 -0.406 0.000 2.095 29 L HA 0.453 4.793 4.340 0.000 0.000 0.204 29 L C 0.805 177.380 176.870 -0.492 0.000 1.080 29 L CA 1.185 55.647 54.840 -0.631 0.000 0.759 29 L CB -0.187 41.284 42.059 -0.979 0.000 0.914 29 L HN 0.693 nan 8.230 nan 0.000 0.439 30 I N -1.044 119.247 120.570 -0.465 0.000 2.436 30 I HA 0.227 4.397 4.170 0.000 0.000 0.289 30 I C -0.575 175.343 176.117 -0.332 0.000 1.010 30 I CA -0.603 60.484 61.300 -0.355 0.000 1.098 30 I CB 1.453 39.242 38.000 -0.353 0.000 1.266 30 I HN 0.042 nan 8.210 nan 0.000 0.434 31 H N 5.704 124.691 119.070 -0.139 0.000 2.489 31 H HA 0.253 4.809 4.556 0.000 0.000 0.322 31 H C -0.406 174.545 175.328 -0.629 0.000 1.091 31 H CA -0.419 55.457 56.048 -0.286 0.000 1.291 31 H CB 1.842 31.552 29.762 -0.086 0.000 1.436 31 H HN 0.514 nan 8.280 nan 0.000 0.480 32 Q N 0.728 119.739 119.800 -1.316 0.000 2.340 32 Q HA 0.170 4.510 4.340 0.000 0.000 0.249 32 Q C 0.826 176.461 176.000 -0.610 0.000 0.957 32 Q CA 0.757 55.927 55.803 -1.055 0.000 0.882 32 Q CB 0.993 28.761 28.738 -1.616 0.000 1.235 32 Q HN 1.038 nan 8.270 nan 0.000 0.439 33 G N 2.924 111.525 108.800 -0.333 0.000 2.347 33 G HA2 -0.283 3.677 3.960 0.000 0.000 0.247 33 G HA3 -0.283 3.677 3.960 0.000 0.000 0.247 33 G C 0.188 175.015 174.900 -0.121 0.000 1.037 33 G CA 0.550 45.543 45.100 -0.178 0.000 0.622 33 G HN 0.576 nan 8.290 nan 0.000 0.521 34 E N 1.229 121.349 120.200 -0.133 0.000 2.383 34 E HA 0.475 4.825 4.350 0.000 0.000 0.264 34 E C 0.751 177.320 176.600 -0.051 0.000 1.050 34 E CA -0.411 55.945 56.400 -0.073 0.000 0.896 34 E CB 0.540 30.211 29.700 -0.048 0.000 0.982 34 E HN 0.415 nan 8.360 nan 0.000 0.424 35 K N 1.499 121.877 120.400 -0.037 0.000 2.524 35 K HA 0.132 4.452 4.320 0.000 0.000 0.279 35 K C -0.978 175.601 176.600 -0.036 0.000 0.993 35 K CA 0.152 56.423 56.287 -0.027 0.000 1.030 35 K CB 0.254 32.738 32.500 -0.027 0.000 0.891 35 K HN 0.480 nan 8.250 nan 0.000 0.488 36 A N 4.477 127.284 122.820 -0.021 0.000 2.276 36 A HA 0.290 4.611 4.320 0.000 0.000 0.316 36 A C -0.340 177.118 177.584 -0.210 0.000 1.229 36 A CA -0.488 51.517 52.037 -0.053 0.000 0.851 36 A CB 0.665 19.715 19.000 0.083 0.000 1.165 36 A HN 0.980 nan 8.150 nan 0.000 0.513 37 E N 0.681 120.566 120.200 -0.525 0.000 2.703 37 E HA 0.107 4.457 4.350 0.000 0.000 0.214 37 E C -0.614 175.288 176.600 -1.163 0.000 0.944 37 E CA 0.159 56.069 56.400 -0.815 0.000 1.299 37 E CB 1.250 30.746 29.700 -0.341 0.000 1.189 37 E HN 0.605 nan 8.360 nan 0.000 0.597 38 T N 0.949 114.907 114.554 -0.992 0.000 2.907 38 T HA 0.528 4.878 4.350 0.000 0.000 0.292 38 T C -1.310 173.179 174.700 -0.351 0.000 1.043 38 T CA -0.572 61.146 62.100 -0.636 0.000 1.003 38 T CB 2.062 70.640 68.868 -0.483 0.000 1.084 38 T HN -0.044 nan 8.240 nan 0.000 0.483 39 L N 2.447 123.547 121.223 -0.205 0.000 2.334 39 L HA 0.716 5.057 4.340 0.000 0.000 0.276 39 L C -1.781 174.974 176.870 -0.192 0.000 1.014 39 L CA -0.481 54.349 54.840 -0.017 0.000 0.815 39 L CB 0.864 42.871 42.059 -0.085 0.000 1.268 39 L HN 0.606 nan 8.230 nan 0.000 0.428 40 Y N 3.632 124.022 120.300 0.150 0.000 2.524 40 Y HA 0.544 5.094 4.550 0.001 0.000 0.344 40 Y C -1.283 174.785 175.900 0.279 0.000 1.012 40 Y CA -0.454 57.745 58.100 0.166 0.000 1.068 40 Y CB 1.799 40.298 38.460 0.064 0.000 1.249 40 Y HN 0.515 nan 8.280 nan 0.000 0.468 41 Y N 3.056 123.497 120.300 0.234 0.000 2.315 41 Y HA 0.505 5.056 4.550 0.001 0.000 0.324 41 Y C -1.138 174.785 175.900 0.039 0.000 1.062 41 Y CA -1.366 56.757 58.100 0.037 0.000 1.159 41 Y CB 0.735 39.224 38.460 0.048 0.000 1.145 41 Y HN 0.552 nan 8.280 nan 0.000 0.442 42 I N 7.402 127.895 120.570 -0.128 0.000 2.483 42 I HA 0.007 4.177 4.170 0.000 0.000 0.291 42 I C 0.776 176.932 176.117 0.063 0.000 1.112 42 I CA 0.054 61.346 61.300 -0.013 0.000 1.350 42 I CB 0.620 38.567 38.000 -0.088 0.000 1.419 42 I HN 0.563 nan 8.210 nan 0.000 0.523 43 V N 5.667 125.716 119.914 0.226 0.000 2.591 43 V HA -0.037 4.084 4.120 0.000 0.000 0.249 43 V C 0.874 177.043 176.094 0.125 0.000 1.053 43 V CA 1.420 63.859 62.300 0.233 0.000 1.068 43 V CB -0.454 31.481 31.823 0.187 0.000 0.689 43 V HN 0.759 nan 8.190 nan 0.000 0.462 44 K N -1.334 119.121 120.400 0.091 0.000 2.572 44 K HA 0.502 4.822 4.320 0.000 0.000 0.263 44 K C -0.553 176.074 176.600 0.045 0.000 0.932 44 K CA 0.256 56.578 56.287 0.058 0.000 0.838 44 K CB 1.839 34.375 32.500 0.059 0.000 1.366 44 K HN 0.338 nan 8.250 nan 0.000 0.425 45 G N 1.068 109.880 108.800 0.020 0.000 2.612 45 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 45 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 45 G C -1.125 173.767 174.900 -0.014 0.000 1.274 45 G CA -0.321 44.785 45.100 0.009 0.000 0.849 45 G HN 0.951 nan 8.290 nan 0.000 0.595 46 S N -1.217 114.465 115.700 -0.030 0.000 2.600 46 S HA 0.968 5.438 4.470 0.000 0.000 0.300 46 S C 0.208 174.789 174.600 -0.032 0.000 1.087 46 S CA 0.409 58.583 58.200 -0.045 0.000 0.965 46 S CB 2.199 65.345 63.200 -0.091 0.000 1.089 46 S HN 2.399 nan 8.310 nan 0.000 0.496 47 V N -1.854 118.058 119.914 -0.002 0.000 3.119 47 V HA 1.049 5.169 4.120 0.000 0.000 0.311 47 V C -0.505 175.675 176.094 0.143 0.000 1.259 47 V CA -0.881 61.431 62.300 0.020 0.000 1.067 47 V CB 1.034 32.833 31.823 -0.041 0.000 1.123 47 V HN 1.648 nan 8.190 nan 0.000 0.463 48 A N 0.342 123.236 122.820 0.124 0.000 2.398 48 A HA 0.827 5.147 4.320 0.000 0.000 0.301 48 A C -0.992 176.612 177.584 0.035 0.000 1.041 48 A CA -0.590 51.544 52.037 0.161 0.000 0.711 48 A CB 1.762 20.895 19.000 0.221 0.000 1.240 48 A HN 1.406 nan 8.150 nan 0.000 0.420 49 V N 3.234 123.142 119.914 -0.010 0.000 2.383 49 V HA 0.614 4.735 4.120 0.000 0.000 0.275 49 V C -0.541 175.546 176.094 -0.012 0.000 1.036 49 V CA -0.284 62.008 62.300 -0.015 0.000 0.889 49 V CB 0.392 32.197 31.823 -0.030 0.000 0.985 49 V HN 0.885 nan 8.190 nan 0.000 0.459 50 L N 4.814 126.070 121.223 0.055 0.000 2.465 50 L HA 0.809 5.150 4.340 0.000 0.000 0.257 50 L C -0.641 176.335 176.870 0.176 0.000 0.988 50 L CA -0.979 53.901 54.840 0.066 0.000 0.827 50 L CB 1.824 43.903 42.059 0.034 0.000 1.397 50 L HN 0.610 nan 8.230 nan 0.000 0.410 51 I N -1.262 119.384 120.570 0.127 0.000 2.530 51 I HA 0.754 4.925 4.170 0.000 0.000 0.297 51 I C -0.635 175.567 176.117 0.142 0.000 1.011 51 I CA -0.778 60.628 61.300 0.177 0.000 1.107 51 I CB 1.952 40.000 38.000 0.080 0.000 1.285 51 I HN 0.643 nan 8.210 nan 0.000 0.436 52 K N 2.995 123.509 120.400 0.189 0.000 2.166 52 K HA 0.370 4.690 4.320 0.000 0.000 0.245 52 K C -0.940 175.704 176.600 0.074 0.000 0.967 52 K CA -0.819 55.522 56.287 0.089 0.000 0.863 52 K CB 1.380 33.910 32.500 0.050 0.000 1.107 52 K HN 0.750 nan 8.250 nan 0.000 0.436 53 D N 0.470 120.891 120.400 0.034 0.000 2.387 53 D HA -0.022 4.618 4.640 0.000 0.000 0.255 53 D C 0.815 177.132 176.300 0.030 0.000 1.081 53 D CA -0.382 53.635 54.000 0.028 0.000 0.994 53 D CB 0.753 41.559 40.800 0.010 0.000 1.127 53 D HN 0.598 nan 8.370 nan 0.000 0.513 54 E N 0.915 121.131 120.200 0.026 0.000 2.147 54 E HA -0.296 4.055 4.350 0.000 0.000 0.199 54 E C 1.040 177.649 176.600 0.015 0.000 1.005 54 E CA 1.490 57.905 56.400 0.025 0.000 0.810 54 E CB -0.573 29.138 29.700 0.018 0.000 0.736 54 E HN 0.739 nan 8.360 nan 0.000 0.460 55 E N 0.091 120.294 120.200 0.005 0.000 2.481 55 E HA 0.133 4.483 4.350 0.000 0.000 0.195 55 E C 1.147 177.738 176.600 -0.014 0.000 1.047 55 E CA 0.403 56.800 56.400 -0.004 0.000 0.867 55 E CB 0.212 29.909 29.700 -0.006 0.000 0.858 55 E HN 0.539 nan 8.360 nan 0.000 0.513 56 G N 1.639 110.429 108.800 -0.017 0.000 2.218 56 G HA2 -0.248 3.713 3.960 0.000 0.000 0.216 56 G HA3 -0.248 3.713 3.960 0.000 0.000 0.216 56 G C 0.163 175.032 174.900 -0.051 0.000 0.994 56 G CA -0.403 44.671 45.100 -0.043 0.000 0.637 56 G HN 0.105 nan 8.290 nan 0.000 0.505 57 K N 1.370 121.751 120.400 -0.031 0.000 2.489 57 K HA 0.342 4.662 4.320 0.000 0.000 0.278 57 K C 0.243 176.826 176.600 -0.029 0.000 1.000 57 K CA 0.542 56.811 56.287 -0.030 0.000 1.012 57 K CB 0.503 32.992 32.500 -0.019 0.000 0.903 57 K HN 0.502 nan 8.250 nan 0.000 0.485 58 E N 1.684 121.861 120.200 -0.037 0.000 2.222 58 E HA 0.395 4.745 4.350 0.000 0.000 0.267 58 E C -0.889 175.695 176.600 -0.026 0.000 0.963 58 E CA -0.956 55.424 56.400 -0.033 0.000 0.837 58 E CB 1.531 31.198 29.700 -0.055 0.000 1.183 58 E HN 0.235 nan 8.360 nan 0.000 0.403 59 M N 2.556 122.145 119.600 -0.019 0.000 2.149 59 M HA 0.355 4.835 4.480 0.000 0.000 0.273 59 M C -2.040 174.230 176.300 -0.050 0.000 0.972 59 M CA -0.186 55.094 55.300 -0.033 0.000 0.984 59 M CB 1.024 33.611 32.600 -0.023 0.000 1.699 59 M HN 0.466 nan 8.290 nan 0.000 0.462 60 I N 6.336 126.851 120.570 -0.091 0.000 2.406 60 I HA 0.054 4.224 4.170 0.000 0.000 0.293 60 I C 0.728 176.744 176.117 -0.169 0.000 1.101 60 I CA 0.092 61.296 61.300 -0.160 0.000 1.334 60 I CB 0.561 38.393 38.000 -0.280 0.000 1.421 60 I HN 0.834 nan 8.210 nan 0.000 0.513 61 L N 4.481 125.628 121.223 -0.128 0.000 2.313 61 L HA 0.052 4.392 4.340 0.000 0.000 0.214 61 L C 0.936 177.727 176.870 -0.132 0.000 1.119 61 L CA 0.694 55.472 54.840 -0.103 0.000 0.809 61 L CB -0.090 41.932 42.059 -0.061 0.000 0.933 61 L HN 0.714 nan 8.230 nan 0.000 0.449 62 S N -2.858 112.721 115.700 -0.202 0.000 2.688 62 S HA 0.388 4.858 4.470 0.000 0.000 0.266 62 S C -2.041 172.412 174.600 -0.244 0.000 1.061 62 S CA -0.694 57.386 58.200 -0.201 0.000 0.844 62 S CB 0.546 63.702 63.200 -0.073 0.000 1.103 62 S HN -0.080 nan 8.310 nan 0.000 0.471 63 Y N 0.757 121.046 120.300 -0.017 0.000 2.499 63 Y HA 0.778 5.328 4.550 -0.000 0.000 0.347 63 Y C -0.124 175.759 175.900 -0.028 0.000 0.987 63 Y CA -0.846 57.240 58.100 -0.024 0.000 1.044 63 Y CB 1.624 40.072 38.460 -0.020 0.000 1.245 63 Y HN 0.647 nan 8.280 nan 0.000 0.461 64 L N 2.742 124.046 121.223 0.136 0.000 2.350 64 L HA 0.614 4.954 4.340 0.000 0.000 0.260 64 L C -0.730 176.141 176.870 0.001 0.000 1.015 64 L CA -0.869 53.996 54.840 0.042 0.000 0.821 64 L CB 2.429 44.492 42.059 0.005 0.000 1.370 64 L HN 0.685 nan 8.230 nan 0.000 0.416 65 N N -0.148 118.530 118.700 -0.036 0.000 3.343 65 N HA 0.298 5.038 4.740 0.000 0.000 0.330 65 N C -1.255 174.193 175.510 -0.104 0.000 1.560 65 N CA -0.890 52.127 53.050 -0.055 0.000 0.752 65 N CB 0.505 38.969 38.487 -0.038 0.000 1.863 65 N HN 0.411 nan 8.380 nan 0.000 0.636 66 Q N 0.223 119.976 119.800 -0.077 0.000 2.348 66 Q HA 0.228 4.568 4.340 0.000 0.000 0.331 66 Q C 0.994 176.889 176.000 -0.176 0.000 1.099 66 Q CA 1.731 57.483 55.803 -0.084 0.000 1.021 66 Q CB -0.455 28.273 28.738 -0.017 0.000 1.166 66 Q HN 0.894 nan 8.270 nan 0.000 0.393 67 G N 1.830 110.424 108.800 -0.343 0.000 2.153 67 G HA2 -0.240 3.720 3.960 0.000 0.000 0.252 67 G HA3 -0.240 3.720 3.960 0.000 0.000 0.252 67 G C -0.515 173.930 174.900 -0.758 0.000 0.994 67 G CA 0.136 44.903 45.100 -0.555 0.000 0.698 67 G HN 0.570 nan 8.290 nan 0.000 0.521 68 D N -0.593 119.373 120.400 -0.723 0.000 2.185 68 D HA 0.633 5.273 4.640 0.000 0.000 0.247 68 D C 0.289 176.280 176.300 -0.515 0.000 1.027 68 D CA -0.307 53.426 54.000 -0.445 0.000 0.861 68 D CB 0.920 41.609 40.800 -0.185 0.000 1.202 68 D HN 0.027 nan 8.370 nan 0.000 0.453 69 F N 1.240 121.098 119.950 -0.154 0.000 2.378 69 F HA 0.506 5.033 4.527 0.000 0.000 0.325 69 F C 0.810 176.617 175.800 0.013 0.000 1.097 69 F CA -0.536 57.452 58.000 -0.020 0.000 1.079 69 F CB 0.914 39.928 39.000 0.022 0.000 1.240 69 F HN 0.069 nan 8.300 nan 0.000 0.519 70 I N -0.779 119.969 120.570 0.297 0.000 3.095 70 I HA 0.612 4.782 4.170 0.000 0.000 0.310 70 I C 0.542 176.822 176.117 0.273 0.000 1.196 70 I CA -1.395 60.013 61.300 0.179 0.000 0.985 70 I CB 1.748 39.753 38.000 0.008 0.000 1.250 70 I HN 0.682 nan 8.210 nan 0.000 0.446 71 G N 2.453 111.357 108.800 0.173 0.000 2.225 71 G HA2 -0.249 3.712 3.960 0.000 0.000 0.267 71 G HA3 -0.249 3.712 3.960 0.000 0.000 0.267 71 G C 0.726 175.783 174.900 0.261 0.000 1.024 71 G CA 0.806 46.053 45.100 0.244 0.000 0.784 71 G HN 0.965 nan 8.290 nan 0.000 0.507 72 E N -0.175 120.115 120.200 0.150 0.000 2.447 72 E HA 0.090 4.441 4.350 0.000 0.000 0.195 72 E C 2.306 178.940 176.600 0.057 0.000 1.028 72 E CA 0.183 56.602 56.400 0.033 0.000 0.876 72 E CB -0.370 29.319 29.700 -0.018 0.000 0.885 72 E HN 0.542 nan 8.360 nan 0.000 0.500 73 L N 0.667 121.961 121.223 0.118 0.000 2.456 73 L HA 0.059 4.400 4.340 0.000 0.000 0.224 73 L C 1.941 178.905 176.870 0.156 0.000 1.148 73 L CA 1.135 56.064 54.840 0.147 0.000 0.825 73 L CB -0.218 41.893 42.059 0.087 0.000 0.937 73 L HN 0.225 nan 8.230 nan 0.000 0.450 74 G N -0.764 108.111 108.800 0.125 0.000 3.434 74 G HA2 0.071 4.031 3.960 0.000 0.000 0.258 74 G HA3 0.071 4.031 3.960 0.000 0.000 0.258 74 G C 1.066 175.910 174.900 -0.093 0.000 1.128 74 G CA -0.289 44.898 45.100 0.146 0.000 0.792 74 G HN 0.173 nan 8.290 nan 0.000 0.539 75 L N -0.884 119.975 121.223 -0.606 0.000 2.599 75 L HA 0.444 4.784 4.340 0.000 0.000 0.230 75 L C 0.876 177.168 176.870 -0.963 0.000 1.141 75 L CA 0.864 54.902 54.840 -1.338 0.000 0.877 75 L CB -0.315 40.817 42.059 -1.545 0.000 1.009 75 L HN 0.158 nan 8.230 nan 0.000 0.447 76 F N -0.628 119.217 119.950 -0.176 0.000 2.706 76 F HA 0.405 4.933 4.527 0.000 0.000 0.313 76 F C 0.518 176.293 175.800 -0.043 0.000 1.096 76 F CA -0.453 57.492 58.000 -0.092 0.000 1.219 76 F CB 0.256 39.211 39.000 -0.076 0.000 1.051 76 F HN 0.055 nan 8.300 nan 0.000 0.568 77 E N 1.477 121.737 120.200 0.100 0.000 2.404 77 E HA 0.113 4.464 4.350 0.000 0.000 0.298 77 E C -0.770 175.874 176.600 0.073 0.000 0.908 77 E CA -0.408 56.042 56.400 0.083 0.000 0.808 77 E CB 1.002 30.753 29.700 0.085 0.000 1.380 77 E HN -0.090 nan 8.360 nan 0.000 0.392 78 E N 1.125 121.363 120.200 0.063 0.000 2.641 78 E HA 0.015 4.365 4.350 0.000 0.000 0.272 78 E C 0.524 177.159 176.600 0.057 0.000 0.990 78 E CA 1.528 57.967 56.400 0.065 0.000 0.971 78 E CB 0.266 29.995 29.700 0.047 0.000 0.967 78 E HN 0.823 nan 8.360 nan 0.000 0.464 79 G N 2.028 110.861 108.800 0.055 0.000 2.387 79 G HA2 -0.217 3.743 3.960 0.000 0.000 0.270 79 G HA3 -0.217 3.743 3.960 0.000 0.000 0.270 79 G C -0.211 174.715 174.900 0.044 0.000 0.957 79 G CA 0.749 45.872 45.100 0.039 0.000 1.352 79 G HN 0.404 nan 8.290 nan 0.000 0.457 80 Q N -0.041 119.794 119.800 0.057 0.000 2.397 80 Q HA 0.627 4.967 4.340 0.000 0.000 0.275 80 Q C -0.168 175.858 176.000 0.042 0.000 1.090 80 Q CA -0.690 55.148 55.803 0.059 0.000 0.809 80 Q CB 1.417 30.214 28.738 0.099 0.000 1.362 80 Q HN 0.596 nan 8.270 nan 0.000 0.431 81 E N 1.873 122.084 120.200 0.018 0.000 2.212 81 E HA 0.498 4.848 4.350 0.000 0.000 0.270 81 E C -0.583 176.003 176.600 -0.023 0.000 0.956 81 E CA -1.231 55.162 56.400 -0.011 0.000 0.825 81 E CB 1.082 30.762 29.700 -0.034 0.000 1.167 81 E HN 0.341 nan 8.360 nan 0.000 0.400 82 R N 1.104 121.570 120.500 -0.058 0.000 2.538 82 R HA -0.017 4.323 4.340 0.000 0.000 0.282 82 R C 0.957 177.184 176.300 -0.123 0.000 1.009 82 R CA 0.184 56.231 56.100 -0.088 0.000 1.063 82 R CB 0.057 30.265 30.300 -0.154 0.000 0.945 82 R HN 0.704 nan 8.270 nan 0.000 0.414 83 S N 0.477 116.122 115.700 -0.092 0.000 2.558 83 S HA 0.285 4.756 4.470 0.000 0.000 0.217 83 S C 0.697 175.222 174.600 -0.125 0.000 0.975 83 S CA 0.231 58.378 58.200 -0.087 0.000 0.912 83 S CB 0.360 63.535 63.200 -0.042 0.000 0.776 83 S HN 0.750 nan 8.310 nan 0.000 0.526 84 A N -0.208 122.497 122.820 -0.192 0.000 2.467 84 A HA 0.614 4.934 4.320 0.000 0.000 0.301 84 A C -2.050 175.338 177.584 -0.326 0.000 1.126 84 A CA -1.201 50.711 52.037 -0.208 0.000 0.632 84 A CB -0.135 18.830 19.000 -0.058 0.000 1.331 84 A HN 0.366 nan 8.150 nan 0.000 0.482 85 W N -0.321 120.943 121.300 -0.061 0.000 2.449 85 W HA 0.594 5.255 4.660 0.001 0.000 0.331 85 W C -0.416 176.029 176.519 -0.123 0.000 1.119 85 W CA -0.316 56.972 57.345 -0.095 0.000 1.240 85 W CB 1.706 31.119 29.460 -0.077 0.000 1.251 85 W HN 0.385 nan 8.180 nan 0.000 0.576 86 V N 3.340 123.279 119.914 0.043 0.000 2.447 86 V HA 0.432 4.552 4.120 0.000 0.000 0.292 86 V C -0.328 175.712 176.094 -0.091 0.000 1.021 86 V CA -1.213 61.047 62.300 -0.066 0.000 0.850 86 V CB 1.184 32.890 31.823 -0.194 0.000 1.005 86 V HN 0.555 nan 8.190 nan 0.000 0.426 87 R N 3.055 123.529 120.500 -0.043 0.000 2.589 87 R HA 0.810 5.150 4.340 0.000 0.000 0.293 87 R C -0.063 176.211 176.300 -0.044 0.000 0.963 87 R CA -0.474 55.598 56.100 -0.047 0.000 0.905 87 R CB 1.830 32.121 30.300 -0.015 0.000 1.144 87 R HN 0.811 nan 8.270 nan 0.000 0.459 88 A N 3.542 126.332 122.820 -0.050 0.000 2.409 88 A HA 0.157 4.477 4.320 0.000 0.000 0.267 88 A C 0.573 178.155 177.584 -0.003 0.000 1.127 88 A CA -0.147 51.873 52.037 -0.027 0.000 0.795 88 A CB 0.587 19.588 19.000 0.002 0.000 1.061 88 A HN 0.898 nan 8.150 nan 0.000 0.502 89 K N 0.575 120.970 120.400 -0.009 0.000 2.186 89 K HA -0.000 4.320 4.320 0.000 0.000 0.202 89 K C 0.713 177.296 176.600 -0.027 0.000 1.052 89 K CA 1.696 57.968 56.287 -0.024 0.000 0.965 89 K CB 0.102 32.557 32.500 -0.076 0.000 0.746 89 K HN 0.946 nan 8.250 nan 0.000 0.457 90 T N -3.363 111.181 114.554 -0.017 0.000 2.804 90 T HA 0.610 4.960 4.350 0.000 0.000 0.290 90 T C -0.331 174.382 174.700 0.022 0.000 1.099 90 T CA -0.877 61.220 62.100 -0.006 0.000 1.011 90 T CB 1.455 70.312 68.868 -0.018 0.000 1.291 90 T HN 0.055 nan 8.240 nan 0.000 0.523 91 A N -0.552 122.284 122.820 0.028 0.000 2.521 91 A HA 0.488 4.808 4.320 0.000 0.000 0.237 91 A C 0.275 177.899 177.584 0.068 0.000 1.087 91 A CA -0.342 51.725 52.037 0.050 0.000 0.777 91 A CB -0.766 18.256 19.000 0.038 0.000 1.035 91 A HN 1.071 nan 8.150 nan 0.000 0.510 92 C N 0.282 119.649 119.300 0.112 0.000 2.811 92 C HA 0.552 5.012 4.460 0.000 0.000 0.352 92 C C -0.401 174.699 174.990 0.185 0.000 1.098 92 C CA -0.485 58.616 59.018 0.138 0.000 1.295 92 C CB 1.218 29.049 27.740 0.152 0.000 1.758 92 C HN 0.969 nan 8.230 nan 0.000 0.488 93 E N 2.668 122.959 120.200 0.152 0.000 2.129 93 E HA 0.710 5.060 4.350 0.000 0.000 0.268 93 E C -1.472 175.249 176.600 0.202 0.000 0.900 93 E CA -0.270 56.225 56.400 0.158 0.000 0.755 93 E CB 1.096 30.858 29.700 0.103 0.000 1.117 93 E HN 0.502 nan 8.360 nan 0.000 0.410 94 V N 3.544 123.627 119.914 0.281 0.000 2.482 94 V HA 0.529 4.649 4.120 0.000 0.000 0.295 94 V C 0.125 176.405 176.094 0.309 0.000 1.026 94 V CA -0.883 61.605 62.300 0.314 0.000 0.856 94 V CB 1.309 33.362 31.823 0.383 0.000 1.001 94 V HN 0.865 nan 8.190 nan 0.000 0.424 95 A N 4.373 127.340 122.820 0.244 0.000 2.386 95 A HA 0.697 5.017 4.320 0.000 0.000 0.248 95 A C 0.035 177.679 177.584 0.099 0.000 1.082 95 A CA -0.027 52.088 52.037 0.130 0.000 0.789 95 A CB 0.370 19.376 19.000 0.009 0.000 1.025 95 A HN 0.881 nan 8.150 nan 0.000 0.490 96 E N -0.246 119.942 120.200 -0.019 0.000 2.343 96 E HA 0.634 4.984 4.350 0.000 0.000 0.278 96 E C -1.386 175.058 176.600 -0.260 0.000 0.910 96 E CA -0.348 55.937 56.400 -0.192 0.000 0.757 96 E CB 2.397 31.964 29.700 -0.222 0.000 1.218 96 E HN 0.636 nan 8.360 nan 0.000 0.435 97 I N 0.813 121.217 120.570 -0.276 0.000 3.006 97 I HA 0.361 4.532 4.170 0.000 0.000 0.306 97 I C -1.145 174.877 176.117 -0.159 0.000 1.250 97 I CA -0.543 60.637 61.300 -0.200 0.000 0.996 97 I CB 2.075 40.016 38.000 -0.099 0.000 1.261 97 I HN 0.655 nan 8.210 nan 0.000 0.442 98 S N 4.445 120.087 115.700 -0.097 0.000 2.586 98 S HA 0.318 4.788 4.470 0.000 0.000 0.274 98 S C 0.766 175.453 174.600 0.145 0.000 1.281 98 S CA -0.480 57.677 58.200 -0.072 0.000 1.035 98 S CB 0.936 64.093 63.200 -0.072 0.000 0.962 98 S HN 0.584 nan 8.310 nan 0.000 0.512 99 Y N 1.889 122.180 120.300 -0.015 0.000 2.030 99 Y HA -0.186 4.364 4.550 0.000 0.000 0.274 99 Y C 2.553 178.500 175.900 0.079 0.000 1.153 99 Y CA 1.570 59.694 58.100 0.040 0.000 1.115 99 Y CB -1.216 37.228 38.460 -0.027 0.000 0.969 99 Y HN 0.850 nan 8.280 nan 0.000 0.488 100 K N 0.452 120.978 120.400 0.210 0.000 2.052 100 K HA -0.361 3.959 4.320 0.000 0.000 0.215 100 K C 2.244 178.901 176.600 0.096 0.000 1.053 100 K CA 2.602 58.955 56.287 0.111 0.000 0.934 100 K CB -0.200 32.339 32.500 0.065 0.000 0.717 100 K HN 0.114 nan 8.250 nan 0.000 0.450 101 K N 0.227 120.688 120.400 0.101 0.000 2.002 101 K HA -0.168 4.152 4.320 0.000 0.000 0.209 101 K C 1.935 178.605 176.600 0.116 0.000 1.048 101 K CA 1.764 58.103 56.287 0.086 0.000 0.930 101 K CB -0.713 31.827 32.500 0.067 0.000 0.714 101 K HN 0.230 nan 8.250 nan 0.000 0.438 102 F N 1.632 121.602 119.950 0.034 0.000 2.091 102 F HA -0.198 4.329 4.527 0.001 0.000 0.299 102 F C 1.917 177.726 175.800 0.014 0.000 1.103 102 F CA 1.914 59.948 58.000 0.057 0.000 1.228 102 F CB -0.316 38.744 39.000 0.101 0.000 0.984 102 F HN 0.008 nan 8.300 nan 0.000 0.477 103 R N -0.088 120.397 120.500 -0.025 0.000 2.117 103 R HA -0.237 4.103 4.340 0.000 0.000 0.243 103 R C 2.260 178.471 176.300 -0.149 0.000 1.143 103 R CA 1.941 57.953 56.100 -0.147 0.000 0.968 103 R CB -0.568 29.709 30.300 -0.038 0.000 0.863 103 R HN 0.499 nan 8.270 nan 0.000 0.444 104 Q N 0.509 120.264 119.800 -0.074 0.000 1.948 104 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 104 Q C 2.262 178.227 176.000 -0.059 0.000 0.992 104 Q CA 1.710 57.488 55.803 -0.041 0.000 0.849 104 Q CB -0.279 28.459 28.738 0.000 0.000 0.918 104 Q HN 0.311 nan 8.270 nan 0.000 0.421 105 L N 0.496 121.667 121.223 -0.086 0.000 2.054 105 L HA -0.318 4.022 4.340 0.000 0.000 0.220 105 L C 2.431 179.305 176.870 0.006 0.000 1.081 105 L CA 1.338 56.192 54.840 0.024 0.000 0.780 105 L CB -0.915 41.047 42.059 -0.162 0.000 0.893 105 L HN 0.352 nan 8.230 nan 0.000 0.438 106 I N -0.641 119.776 120.570 -0.256 0.000 2.087 106 I HA -0.351 3.819 4.170 0.000 0.000 0.240 106 I C 2.813 178.870 176.117 -0.100 0.000 1.054 106 I CA 1.436 62.593 61.300 -0.239 0.000 1.311 106 I CB -0.418 37.392 38.000 -0.315 0.000 1.024 106 I HN 0.410 nan 8.210 nan 0.000 0.402 107 Q N 0.166 119.919 119.800 -0.079 0.000 2.170 107 Q HA -0.121 4.220 4.340 0.000 0.000 0.203 107 Q C 2.381 178.366 176.000 -0.026 0.000 0.976 107 Q CA 1.236 57.014 55.803 -0.043 0.000 0.858 107 Q CB -0.725 27.994 28.738 -0.031 0.000 0.907 107 Q HN 0.446 nan 8.270 nan 0.000 0.433 108 V N 1.465 121.381 119.914 0.004 0.000 2.216 108 V HA -0.126 3.994 4.120 0.000 0.000 0.243 108 V C 1.139 177.186 176.094 -0.079 0.000 1.044 108 V CA 1.456 63.753 62.300 -0.005 0.000 0.995 108 V CB -0.311 31.565 31.823 0.089 0.000 0.633 108 V HN 0.340 nan 8.190 nan 0.000 0.446 109 N N 0.220 118.872 118.700 -0.081 0.000 2.399 109 N HA 0.249 4.990 4.740 0.000 0.000 0.280 109 N C -2.009 173.470 175.510 -0.051 0.000 1.008 109 N CA -2.110 50.861 53.050 -0.132 0.000 0.894 109 N CB 2.431 40.733 38.487 -0.308 0.000 1.273 109 N HN 0.017 nan 8.380 nan 0.000 0.486 110 P HA -0.011 nan 4.420 nan 0.000 0.224 110 P C 0.692 177.978 177.300 -0.023 0.000 1.157 110 P CA 0.542 63.616 63.100 -0.043 0.000 0.799 110 P CB 0.611 32.289 31.700 -0.036 0.000 0.809 111 D N 0.200 120.591 120.400 -0.014 0.000 2.220 111 D HA -0.208 4.432 4.640 0.000 0.000 0.198 111 D C 1.754 178.077 176.300 0.039 0.000 1.001 111 D CA 0.870 54.877 54.000 0.012 0.000 0.875 111 D CB -0.717 40.088 40.800 0.009 0.000 0.921 111 D HN 0.037 nan 8.370 nan 0.000 0.454 112 I N -0.119 120.479 120.570 0.047 0.000 2.252 112 I HA -0.138 4.032 4.170 0.000 0.000 0.245 112 I C 2.072 178.193 176.117 0.007 0.000 1.102 112 I CA 0.718 62.046 61.300 0.047 0.000 1.385 112 I CB -0.470 37.552 38.000 0.037 0.000 1.064 112 I HN 0.110 nan 8.210 nan 0.000 0.414 113 L N -0.208 120.994 121.223 -0.035 0.000 2.191 113 L HA -0.170 4.170 4.340 0.000 0.000 0.212 113 L C 2.214 179.093 176.870 0.014 0.000 1.103 113 L CA 1.847 56.684 54.840 -0.005 0.000 0.769 113 L CB -0.829 41.215 42.059 -0.025 0.000 0.908 113 L HN 0.303 nan 8.230 nan 0.000 0.438 114 M N -1.001 118.608 119.600 0.015 0.000 2.229 114 M HA -0.078 4.402 4.480 0.000 0.000 0.264 114 M C 2.153 178.478 176.300 0.042 0.000 1.063 114 M CA 1.399 56.713 55.300 0.024 0.000 1.114 114 M CB -0.349 32.265 32.600 0.023 0.000 1.387 114 M HN 0.148 nan 8.290 nan 0.000 0.420 115 R N -0.547 119.991 120.500 0.064 0.000 2.090 115 R HA -0.011 4.329 4.340 0.000 0.000 0.228 115 R C 2.222 178.583 176.300 0.101 0.000 1.110 115 R CA 0.972 57.154 56.100 0.136 0.000 0.973 115 R CB -1.135 29.314 30.300 0.248 0.000 0.869 115 R HN 0.411 nan 8.270 nan 0.000 0.440 116 L N 0.839 121.992 121.223 -0.116 0.000 1.961 116 L HA -0.183 4.158 4.340 0.000 0.000 0.210 116 L C 2.063 178.886 176.870 -0.078 0.000 1.072 116 L CA 1.703 56.332 54.840 -0.352 0.000 0.749 116 L CB -0.523 41.298 42.059 -0.396 0.000 0.889 116 L HN 0.157 nan 8.230 nan 0.000 0.432 117 S N 0.287 115.976 115.700 -0.019 0.000 2.380 117 S HA -0.285 4.185 4.470 0.000 0.000 0.229 117 S C 2.044 176.647 174.600 0.005 0.000 1.043 117 S CA 1.475 59.673 58.200 -0.003 0.000 1.038 117 S CB -0.558 62.641 63.200 -0.002 0.000 0.872 117 S HN 0.642 nan 8.310 nan 0.000 0.456 118 A N 1.321 124.158 122.820 0.028 0.000 1.908 118 A HA -0.215 4.105 4.320 0.000 0.000 0.218 118 A C 2.164 179.778 177.584 0.049 0.000 1.181 118 A CA 1.615 53.676 52.037 0.040 0.000 0.627 118 A CB -0.642 18.394 19.000 0.060 0.000 0.818 118 A HN 0.589 nan 8.150 nan 0.000 0.445 119 Q N -1.080 118.767 119.800 0.077 0.000 2.119 119 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 119 Q C 2.191 178.222 176.000 0.053 0.000 0.972 119 Q CA 1.455 57.313 55.803 0.090 0.000 0.847 119 Q CB -0.267 28.577 28.738 0.177 0.000 0.903 119 Q HN 0.729 nan 8.270 nan 0.000 0.433 120 M N -0.022 119.596 119.600 0.030 0.000 2.159 120 M HA -0.141 4.339 4.480 0.000 0.000 0.263 120 M C 2.325 178.621 176.300 -0.007 0.000 1.063 120 M CA 1.297 56.600 55.300 0.005 0.000 1.110 120 M CB -0.336 32.250 32.600 -0.023 0.000 1.374 120 M HN 0.220 nan 8.290 nan 0.000 0.411 121 A N 0.537 123.354 122.820 -0.005 0.000 1.841 121 A HA -0.185 4.136 4.320 0.000 0.000 0.214 121 A C 2.132 179.718 177.584 0.002 0.000 1.195 121 A CA 1.857 53.889 52.037 -0.008 0.000 0.611 121 A CB -0.754 18.244 19.000 -0.004 0.000 0.835 121 A HN 0.383 nan 8.150 nan 0.000 0.443 122 R N -0.879 119.629 120.500 0.014 0.000 2.103 122 R HA -0.190 4.151 4.340 0.000 0.000 0.242 122 R C 2.369 178.676 176.300 0.012 0.000 1.142 122 R CA 1.940 58.051 56.100 0.017 0.000 0.960 122 R CB -0.228 30.089 30.300 0.027 0.000 0.858 122 R HN 0.436 nan 8.270 nan 0.000 0.439 123 R N -0.223 120.285 120.500 0.013 0.000 2.091 123 R HA -0.130 4.210 4.340 0.000 0.000 0.238 123 R C 2.066 178.364 176.300 -0.004 0.000 1.136 123 R CA 1.381 57.485 56.100 0.007 0.000 0.959 123 R CB -0.571 29.736 30.300 0.011 0.000 0.856 123 R HN 0.188 nan 8.270 nan 0.000 0.437 124 L N 0.720 121.938 121.223 -0.009 0.000 2.093 124 L HA -0.154 4.186 4.340 0.000 0.000 0.208 124 L C 1.877 178.741 176.870 -0.011 0.000 1.085 124 L CA 1.716 56.547 54.840 -0.015 0.000 0.755 124 L CB -0.413 41.632 42.059 -0.023 0.000 0.904 124 L HN 0.237 nan 8.230 nan 0.000 0.435 125 Q N -1.312 118.485 119.800 -0.005 0.000 1.975 125 Q HA -0.241 4.099 4.340 0.000 0.000 0.205 125 Q C 2.318 178.318 176.000 0.000 0.000 0.990 125 Q CA 2.529 58.332 55.803 0.000 0.000 0.845 125 Q CB -0.662 28.080 28.738 0.005 0.000 0.913 125 Q HN 0.529 nan 8.270 nan 0.000 0.420 126 V N -0.054 119.861 119.914 0.001 0.000 2.392 126 V HA -0.266 3.854 4.120 0.000 0.000 0.249 126 V C 1.829 177.917 176.094 -0.011 0.000 1.059 126 V CA 2.540 64.840 62.300 -0.000 0.000 1.051 126 V CB -0.733 31.091 31.823 0.003 0.000 0.658 126 V HN 0.409 nan 8.190 nan 0.000 0.455 127 T N 0.451 114.996 114.554 -0.016 0.000 2.867 127 T HA -0.087 4.263 4.350 0.000 0.000 0.268 127 T C 2.020 176.703 174.700 -0.028 0.000 1.057 127 T CA 1.795 63.879 62.100 -0.026 0.000 1.136 127 T CB -0.289 68.563 68.868 -0.027 0.000 0.874 127 T HN 0.693 nan 8.240 nan 0.000 0.466 128 S N 1.054 116.741 115.700 -0.021 0.000 2.387 128 S HA -0.045 4.425 4.470 0.000 0.000 0.226 128 S C 1.961 176.550 174.600 -0.018 0.000 1.026 128 S CA 0.638 58.825 58.200 -0.022 0.000 0.972 128 S CB -0.189 63.004 63.200 -0.012 0.000 0.814 128 S HN 0.564 nan 8.310 nan 0.000 0.477 129 E N 1.266 121.464 120.200 -0.004 0.000 2.153 129 E HA -0.146 4.204 4.350 0.000 0.000 0.194 129 E C 2.005 178.603 176.600 -0.004 0.000 0.988 129 E CA 0.848 57.254 56.400 0.010 0.000 0.811 129 E CB 0.021 29.730 29.700 0.016 0.000 0.746 129 E HN 0.375 nan 8.360 nan 0.000 0.466 130 K N -0.154 120.233 120.400 -0.023 0.000 2.103 130 K HA -0.071 4.249 4.320 0.000 0.000 0.204 130 K C 1.954 178.516 176.600 -0.063 0.000 1.052 130 K CA 0.836 57.101 56.287 -0.037 0.000 0.945 130 K CB 0.259 32.735 32.500 -0.041 0.000 0.722 130 K HN -0.000 nan 8.250 nan 0.000 0.443 131 V N 0.507 120.376 119.914 -0.075 0.000 2.343 131 V HA -0.174 3.946 4.120 0.000 0.000 0.247 131 V C 2.346 178.320 176.094 -0.199 0.000 1.051 131 V CA 2.117 64.348 62.300 -0.116 0.000 1.036 131 V CB -0.933 30.826 31.823 -0.106 0.000 0.654 131 V HN 0.534 nan 8.190 nan 0.000 0.451 132 G N -0.085 108.604 108.800 -0.186 0.000 2.418 132 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 132 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 132 G C 1.402 176.147 174.900 -0.258 0.000 1.158 132 G CA 1.118 46.020 45.100 -0.330 0.000 0.771 132 G HN 0.612 nan 8.290 nan 0.000 0.545 133 N N 0.021 118.682 118.700 -0.065 0.000 2.069 133 N HA -0.048 4.692 4.740 0.000 0.000 0.191 133 N C 2.184 177.670 175.510 -0.039 0.000 1.031 133 N CA 0.811 53.861 53.050 0.000 0.000 0.852 133 N CB -0.184 38.305 38.487 0.004 0.000 1.018 133 N HN 0.246 nan 8.380 nan 0.000 0.423 134 L N 0.303 121.472 121.223 -0.090 0.000 2.217 134 L HA -0.041 4.299 4.340 0.000 0.000 0.211 134 L C 2.430 179.227 176.870 -0.123 0.000 1.107 134 L CA 0.535 55.324 54.840 -0.085 0.000 0.783 134 L CB -0.360 41.647 42.059 -0.086 0.000 0.919 134 L HN 0.216 nan 8.230 nan 0.000 0.442 135 A N -0.275 122.391 122.820 -0.257 0.000 1.903 135 A HA -0.047 4.273 4.320 0.000 0.000 0.213 135 A C 1.829 179.281 177.584 -0.219 0.000 1.185 135 A CA 1.003 52.829 52.037 -0.351 0.000 0.628 135 A CB -0.317 18.282 19.000 -0.669 0.000 0.830 135 A HN 0.215 nan 8.150 nan 0.000 0.446 136 F N 0.205 120.152 119.950 -0.006 0.000 2.135 136 F HA 0.301 4.828 4.527 -0.000 0.000 0.280 136 F C 1.050 176.847 175.800 -0.004 0.000 1.109 136 F CA -0.531 57.466 58.000 -0.005 0.000 1.163 136 F CB -1.342 37.655 39.000 -0.004 0.000 1.062 136 F HN -0.055 nan 8.300 nan 0.000 0.496 137 L N 1.494 122.844 121.223 0.212 0.000 2.482 137 L HA 0.107 4.447 4.340 0.000 0.000 0.273 137 L C -0.129 176.780 176.870 0.064 0.000 1.228 137 L CA -0.597 54.308 54.840 0.108 0.000 0.827 137 L CB -0.193 41.915 42.059 0.081 0.000 1.099 137 L HN 0.234 nan 8.230 nan 0.000 0.494 138 D N 0.126 120.552 120.400 0.045 0.000 2.423 138 D HA 0.203 4.843 4.640 0.000 0.000 0.255 138 D C 0.913 177.224 176.300 0.018 0.000 1.174 138 D CA -0.776 53.240 54.000 0.027 0.000 1.008 138 D CB 0.760 41.573 40.800 0.022 0.000 1.101 138 D HN 0.152 nan 8.370 nan 0.000 0.516 139 V N 0.050 119.969 119.914 0.010 0.000 2.469 139 V HA -0.260 3.860 4.120 0.000 0.000 0.251 139 V C 2.244 178.341 176.094 0.005 0.000 1.064 139 V CA 2.297 64.600 62.300 0.004 0.000 1.066 139 V CB -1.056 30.767 31.823 -0.000 0.000 0.667 139 V HN 0.694 nan 8.190 nan 0.000 0.461 140 T N 0.547 115.106 114.554 0.007 0.000 2.708 140 T HA -0.111 4.239 4.350 0.000 0.000 0.266 140 T C 1.974 176.680 174.700 0.010 0.000 1.037 140 T CA 1.621 63.725 62.100 0.006 0.000 1.146 140 T CB -0.673 68.200 68.868 0.007 0.000 0.865 140 T HN 0.623 nan 8.240 nan 0.000 0.435 141 G N 1.648 110.457 108.800 0.015 0.000 2.418 141 G HA2 -0.216 3.745 3.960 0.000 0.000 0.217 141 G HA3 -0.216 3.745 3.960 0.000 0.000 0.217 141 G C 1.734 176.645 174.900 0.019 0.000 1.158 141 G CA 0.313 45.425 45.100 0.020 0.000 0.771 141 G HN 0.407 nan 8.290 nan 0.000 0.545 142 R N -0.076 120.434 120.500 0.017 0.000 2.092 142 R HA 0.071 4.412 4.340 0.000 0.000 0.231 142 R C 2.557 178.861 176.300 0.007 0.000 1.119 142 R CA 0.988 57.095 56.100 0.012 0.000 0.970 142 R CB -0.419 29.884 30.300 0.005 0.000 0.864 142 R HN 0.399 nan 8.270 nan 0.000 0.440 143 I N 0.759 121.332 120.570 0.005 0.000 2.233 143 I HA -0.176 3.994 4.170 0.000 0.000 0.243 143 I C 2.611 178.730 176.117 0.003 0.000 1.093 143 I CA 1.032 62.333 61.300 0.002 0.000 1.380 143 I CB -0.540 37.459 38.000 -0.002 0.000 1.067 143 I HN 0.122 nan 8.210 nan 0.000 0.413 144 A N 0.152 122.975 122.820 0.004 0.000 2.024 144 A HA -0.289 4.031 4.320 0.000 0.000 0.220 144 A C 2.317 179.906 177.584 0.008 0.000 1.164 144 A CA 1.940 53.980 52.037 0.005 0.000 0.643 144 A CB -0.656 18.349 19.000 0.009 0.000 0.806 144 A HN 0.575 nan 8.150 nan 0.000 0.451 145 Q N -1.212 118.595 119.800 0.012 0.000 2.212 145 Q HA -0.086 4.254 4.340 0.000 0.000 0.199 145 Q C 1.831 177.840 176.000 0.015 0.000 0.950 145 Q CA 1.495 57.306 55.803 0.015 0.000 0.863 145 Q CB -0.073 28.676 28.738 0.019 0.000 0.944 145 Q HN 0.573 nan 8.270 nan 0.000 0.465 146 T N 1.659 116.221 114.554 0.014 0.000 2.777 146 T HA -0.063 4.287 4.350 0.000 0.000 0.266 146 T C 1.821 176.532 174.700 0.018 0.000 1.040 146 T CA 0.961 63.072 62.100 0.019 0.000 1.141 146 T CB -0.131 68.748 68.868 0.018 0.000 0.868 146 T HN 0.238 nan 8.240 nan 0.000 0.444 147 L N 0.565 121.792 121.223 0.007 0.000 2.083 147 L HA -0.058 4.282 4.340 0.000 0.000 0.209 147 L C 2.521 179.389 176.870 -0.004 0.000 1.083 147 L CA 0.668 55.505 54.840 -0.004 0.000 0.752 147 L CB -0.547 41.502 42.059 -0.018 0.000 0.899 147 L HN 0.235 nan 8.230 nan 0.000 0.433 148 L N -0.005 121.220 121.223 0.003 0.000 2.056 148 L HA -0.181 4.160 4.340 0.000 0.000 0.207 148 L C 2.380 179.257 176.870 0.012 0.000 1.078 148 L CA 1.715 56.559 54.840 0.007 0.000 0.749 148 L CB -1.234 40.832 42.059 0.012 0.000 0.901 148 L HN 0.361 nan 8.230 nan 0.000 0.433 149 N N -0.140 118.571 118.700 0.018 0.000 2.106 149 N HA -0.142 4.599 4.740 0.000 0.000 0.188 149 N C 1.956 177.482 175.510 0.026 0.000 1.029 149 N CA 1.081 54.146 53.050 0.025 0.000 0.848 149 N CB -0.110 38.397 38.487 0.033 0.000 1.007 149 N HN 0.293 nan 8.380 nan 0.000 0.423 150 L N 0.803 122.042 121.223 0.027 0.000 2.083 150 L HA -0.092 4.248 4.340 0.000 0.000 0.209 150 L C 2.293 179.165 176.870 0.003 0.000 1.083 150 L CA 0.967 55.819 54.840 0.020 0.000 0.752 150 L CB -0.483 41.590 42.059 0.022 0.000 0.899 150 L HN 0.101 nan 8.230 nan 0.000 0.433 151 A N -0.123 122.696 122.820 -0.001 0.000 2.178 151 A HA -0.164 4.157 4.320 0.000 0.000 0.218 151 A C 2.095 179.680 177.584 0.001 0.000 1.157 151 A CA 1.335 53.368 52.037 -0.008 0.000 0.689 151 A CB -0.259 18.732 19.000 -0.014 0.000 0.787 151 A HN 0.399 nan 8.150 nan 0.000 0.465 152 K N -0.626 119.778 120.400 0.007 0.000 2.353 152 K HA 0.128 4.448 4.320 0.000 0.000 0.195 152 K C 0.444 177.049 176.600 0.008 0.000 1.031 152 K CA -0.161 56.132 56.287 0.010 0.000 1.079 152 K CB 0.338 32.846 32.500 0.014 0.000 0.857 152 K HN 0.583 nan 8.250 nan 0.000 0.535 153 Q N 1.320 121.123 119.800 0.004 0.000 2.500 153 Q HA 0.028 4.368 4.340 0.000 0.000 0.215 153 Q C -1.563 174.433 176.000 -0.007 0.000 1.062 153 Q CA -1.281 54.520 55.803 -0.002 0.000 0.996 153 Q CB 0.185 28.916 28.738 -0.012 0.000 1.239 153 Q HN -0.053 nan 8.270 nan 0.000 0.578 154 P HA -0.148 nan 4.420 nan 0.000 0.223 154 P C 0.019 177.310 177.300 -0.015 0.000 1.151 154 P CA 1.216 64.310 63.100 -0.010 0.000 0.787 154 P CB 0.174 31.868 31.700 -0.011 0.000 0.788 155 D N -0.293 120.091 120.400 -0.026 0.000 2.328 155 D HA 0.121 4.761 4.640 0.000 0.000 0.226 155 D C 0.550 176.838 176.300 -0.020 0.000 1.066 155 D CA -0.255 53.728 54.000 -0.028 0.000 0.861 155 D CB -0.366 40.406 40.800 -0.048 0.000 0.912 155 D HN 0.034 nan 8.370 nan 0.000 0.521 156 A N 0.592 123.405 122.820 -0.013 0.000 2.401 156 A HA 0.508 4.828 4.320 0.000 0.000 0.259 156 A C 0.172 177.759 177.584 0.005 0.000 1.103 156 A CA -0.398 51.636 52.037 -0.006 0.000 0.789 156 A CB 0.368 19.366 19.000 -0.004 0.000 1.035 156 A HN 0.186 nan 8.150 nan 0.000 0.491 157 M N 1.293 120.901 119.600 0.013 0.000 2.423 157 M HA 0.282 4.762 4.480 0.000 0.000 0.335 157 M C 0.717 177.046 176.300 0.048 0.000 1.177 157 M CA -0.155 55.161 55.300 0.026 0.000 1.038 157 M CB 1.757 34.373 32.600 0.027 0.000 1.641 157 M HN 0.764 nan 8.290 nan 0.000 0.455 158 T N 0.591 115.175 114.554 0.050 0.000 2.898 158 T HA 0.176 4.526 4.350 0.000 0.000 0.301 158 T C -1.223 173.551 174.700 0.123 0.000 1.049 158 T CA 0.280 62.423 62.100 0.072 0.000 1.095 158 T CB 0.155 69.050 68.868 0.045 0.000 0.976 158 T HN 0.718 nan 8.240 nan 0.000 0.539 159 H N 3.276 122.358 119.070 0.020 0.000 3.038 159 H HA 0.393 4.949 4.556 0.000 0.000 0.362 159 H C -2.006 173.348 175.328 0.044 0.000 1.167 159 H CA -1.584 54.481 56.048 0.028 0.000 1.197 159 H CB 1.950 31.728 29.762 0.027 0.000 1.840 159 H HN 0.360 nan 8.280 nan 0.000 0.540 160 P HA -0.126 nan 4.420 nan 0.000 0.227 160 P C -0.198 177.244 177.300 0.237 0.000 1.145 160 P CA 1.214 64.341 63.100 0.045 0.000 0.769 160 P CB 0.429 32.074 31.700 -0.091 0.000 0.769 161 D N -1.503 119.244 120.400 0.579 0.000 2.500 161 D HA 0.277 4.917 4.640 0.000 0.000 0.217 161 D C 1.309 177.805 176.300 0.327 0.000 1.159 161 D CA 0.489 54.731 54.000 0.403 0.000 0.828 161 D CB 1.762 42.861 40.800 0.499 0.000 1.039 161 D HN 0.230 nan 8.370 nan 0.000 0.512 162 G N 0.463 109.407 108.800 0.240 0.000 2.491 162 G HA2 0.130 4.090 3.960 0.000 0.000 0.183 162 G HA3 0.130 4.090 3.960 0.000 0.000 0.183 162 G C -1.425 173.518 174.900 0.071 0.000 1.221 162 G CA -0.700 44.472 45.100 0.120 0.000 0.996 162 G HN -0.094 nan 8.290 nan 0.000 0.474 163 M N 0.964 120.561 119.600 -0.005 0.000 2.508 163 M HA 0.561 5.041 4.480 0.000 0.000 0.327 163 M C -0.318 175.938 176.300 -0.074 0.000 1.160 163 M CA -0.551 54.744 55.300 -0.008 0.000 0.980 163 M CB 1.452 34.048 32.600 -0.005 0.000 1.693 163 M HN 0.681 nan 8.290 nan 0.000 0.452 164 Q N 3.737 123.519 119.800 -0.030 0.000 2.333 164 Q HA 0.711 5.051 4.340 0.000 0.000 0.265 164 Q C -1.326 174.657 176.000 -0.029 0.000 0.989 164 Q CA -0.484 55.289 55.803 -0.050 0.000 0.842 164 Q CB 1.546 30.293 28.738 0.015 0.000 1.262 164 Q HN 0.788 nan 8.270 nan 0.000 0.451 165 I N -0.319 120.225 120.570 -0.043 0.000 3.023 165 I HA 0.686 4.856 4.170 0.000 0.000 0.312 165 I C -1.148 174.955 176.117 -0.024 0.000 1.056 165 I CA -1.172 60.111 61.300 -0.029 0.000 1.033 165 I CB 2.152 40.134 38.000 -0.030 0.000 1.233 165 I HN 0.473 nan 8.210 nan 0.000 0.462 166 K N 3.802 124.191 120.400 -0.020 0.000 2.601 166 K HA 0.683 5.003 4.320 0.000 0.000 0.249 166 K C -1.985 174.607 176.600 -0.013 0.000 0.966 166 K CA -0.530 55.749 56.287 -0.013 0.000 0.827 166 K CB 2.361 34.855 32.500 -0.010 0.000 1.178 166 K HN 0.838 nan 8.250 nan 0.000 0.437 167 I N 2.361 122.927 120.570 -0.006 0.000 2.842 167 I HA 0.237 4.407 4.170 0.000 0.000 0.297 167 I C -0.538 175.581 176.117 0.004 0.000 1.380 167 I CA -0.442 60.859 61.300 0.001 0.000 1.018 167 I CB 2.358 40.364 38.000 0.010 0.000 1.311 167 I HN 0.780 nan 8.210 nan 0.000 0.439 168 T N 2.611 117.169 114.554 0.007 0.000 2.868 168 T HA 0.332 4.682 4.350 0.000 0.000 0.292 168 T C 0.910 175.613 174.700 0.005 0.000 1.028 168 T CA -0.159 61.944 62.100 0.005 0.000 1.059 168 T CB 1.311 70.181 68.868 0.005 0.000 0.991 168 T HN 0.738 nan 8.240 nan 0.000 0.531 169 R N 0.376 120.875 120.500 -0.001 0.000 2.148 169 R HA 0.018 4.358 4.340 0.000 0.000 0.223 169 R C 2.692 178.990 176.300 -0.002 0.000 1.088 169 R CA 1.174 57.272 56.100 -0.003 0.000 0.985 169 R CB -0.483 29.812 30.300 -0.008 0.000 0.880 169 R HN 0.812 nan 8.270 nan 0.000 0.451 170 Q N 0.854 120.653 119.800 -0.002 0.000 2.030 170 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 170 Q C 1.620 177.619 176.000 -0.000 0.000 0.986 170 Q CA 1.746 57.547 55.803 -0.004 0.000 0.843 170 Q CB 0.059 28.793 28.738 -0.006 0.000 0.904 170 Q HN 0.422 nan 8.270 nan 0.000 0.420 171 E N -0.032 120.175 120.200 0.011 0.000 2.077 171 E HA -0.179 4.172 4.350 0.000 0.000 0.193 171 E C 2.009 178.620 176.600 0.019 0.000 0.989 171 E CA 1.103 57.518 56.400 0.025 0.000 0.800 171 E CB -0.085 29.649 29.700 0.056 0.000 0.746 171 E HN 0.434 nan 8.360 nan 0.000 0.452 172 I N 0.519 121.099 120.570 0.016 0.000 2.361 172 I HA -0.190 3.980 4.170 0.000 0.000 0.251 172 I C 2.414 178.530 176.117 -0.003 0.000 1.133 172 I CA 1.021 62.327 61.300 0.010 0.000 1.413 172 I CB -0.345 37.658 38.000 0.005 0.000 1.073 172 I HN 0.163 nan 8.210 nan 0.000 0.424 173 G N 0.025 108.822 108.800 -0.006 0.000 2.403 173 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 173 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 173 G C 1.502 176.392 174.900 -0.018 0.000 1.154 173 G CA 0.173 45.266 45.100 -0.012 0.000 0.784 173 G HN 0.424 nan 8.290 nan 0.000 0.538 174 Q N -0.504 119.285 119.800 -0.019 0.000 2.472 174 Q HA 0.254 4.594 4.340 0.000 0.000 0.208 174 Q C 2.045 178.014 176.000 -0.051 0.000 0.958 174 Q CA 0.182 55.966 55.803 -0.032 0.000 0.932 174 Q CB 0.189 28.910 28.738 -0.029 0.000 1.007 174 Q HN 0.518 nan 8.270 nan 0.000 0.508 175 I N -0.460 120.083 120.570 -0.045 0.000 2.947 175 I HA -0.095 4.075 4.170 0.000 0.000 0.263 175 I C 1.916 178.003 176.117 -0.050 0.000 1.130 175 I CA 0.471 61.731 61.300 -0.067 0.000 1.448 175 I CB 0.348 38.320 38.000 -0.046 0.000 1.222 175 I HN 0.048 nan 8.210 nan 0.000 0.453 176 V N -1.318 118.578 119.914 -0.030 0.000 3.541 176 V HA 0.412 4.532 4.120 0.000 0.000 0.267 176 V C 1.217 177.296 176.094 -0.025 0.000 1.213 176 V CA 0.551 62.836 62.300 -0.024 0.000 1.149 176 V CB -0.520 31.296 31.823 -0.013 0.000 0.822 176 V HN 0.573 nan 8.190 nan 0.000 0.462 177 G N 0.358 109.141 108.800 -0.028 0.000 2.204 177 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 177 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 177 G C 0.099 174.987 174.900 -0.019 0.000 1.062 177 G CA 0.479 45.564 45.100 -0.026 0.000 0.798 177 G HN 1.506 nan 8.290 nan 0.000 0.496 178 C N -1.347 117.943 119.300 -0.017 0.000 3.292 178 C HA 1.013 5.473 4.460 0.000 0.000 0.369 178 C C 0.855 175.838 174.990 -0.013 0.000 2.360 178 C CA -0.018 58.992 59.018 -0.013 0.000 1.526 178 C CB 1.448 29.181 27.740 -0.010 0.000 2.784 178 C HN 1.578 nan 8.230 nan 0.000 0.490 179 S N -0.181 115.513 115.700 -0.011 0.000 2.578 179 S HA 0.449 4.920 4.470 0.000 0.000 0.301 179 S C 0.802 175.396 174.600 -0.011 0.000 1.091 179 S CA -0.533 57.660 58.200 -0.011 0.000 1.032 179 S CB 1.324 64.517 63.200 -0.011 0.000 1.064 179 S HN 1.067 nan 8.310 nan 0.000 0.508 180 R N 0.940 121.434 120.500 -0.011 0.000 2.140 180 R HA -0.221 4.119 4.340 0.000 0.000 0.250 180 R C 0.670 176.964 176.300 -0.010 0.000 1.150 180 R CA 2.366 58.460 56.100 -0.010 0.000 0.966 180 R CB -0.756 29.538 30.300 -0.010 0.000 0.869 180 R HN 0.797 nan 8.270 nan 0.000 0.445 181 D N -0.670 119.724 120.400 -0.010 0.000 2.144 181 D HA -0.099 4.541 4.640 0.000 0.000 0.199 181 D C 1.656 177.951 176.300 -0.009 0.000 0.984 181 D CA 1.770 55.765 54.000 -0.009 0.000 0.834 181 D CB -0.162 40.633 40.800 -0.008 0.000 0.955 181 D HN 0.347 nan 8.370 nan 0.000 0.465 182 T N 0.569 115.118 114.554 -0.009 0.000 2.896 182 T HA -0.031 4.319 4.350 0.000 0.000 0.263 182 T C 2.322 177.016 174.700 -0.009 0.000 1.050 182 T CA 0.230 62.326 62.100 -0.008 0.000 1.140 182 T CB -0.086 68.777 68.868 -0.007 0.000 0.877 182 T HN -0.057 nan 8.240 nan 0.000 0.457 183 V N 1.827 121.736 119.914 -0.009 0.000 2.219 183 V HA -0.182 3.938 4.120 0.000 0.000 0.248 183 V C 2.897 178.984 176.094 -0.013 0.000 1.053 183 V CA 2.240 64.534 62.300 -0.010 0.000 1.009 183 V CB -1.459 30.359 31.823 -0.009 0.000 0.636 183 V HN 0.583 nan 8.190 nan 0.000 0.445 184 G N -0.029 108.763 108.800 -0.014 0.000 2.529 184 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 184 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 184 G C 1.659 176.548 174.900 -0.018 0.000 1.177 184 G CA 0.984 46.073 45.100 -0.017 0.000 0.773 184 G HN 0.418 nan 8.290 nan 0.000 0.573 185 R N -0.033 120.458 120.500 -0.014 0.000 2.083 185 R HA -0.053 4.287 4.340 0.000 0.000 0.237 185 R C 2.519 178.811 176.300 -0.012 0.000 1.137 185 R CA 1.155 57.248 56.100 -0.013 0.000 0.951 185 R CB -0.668 29.626 30.300 -0.009 0.000 0.851 185 R HN 0.331 nan 8.270 nan 0.000 0.434 186 I N 0.933 121.496 120.570 -0.011 0.000 2.286 186 I HA -0.227 3.943 4.170 0.000 0.000 0.248 186 I C 2.394 178.503 176.117 -0.014 0.000 1.115 186 I CA 0.955 62.249 61.300 -0.010 0.000 1.392 186 I CB -0.873 37.122 38.000 -0.008 0.000 1.065 186 I HN 0.091 nan 8.210 nan 0.000 0.418 187 L N 0.786 121.997 121.223 -0.019 0.000 2.083 187 L HA -0.174 4.166 4.340 0.000 0.000 0.209 187 L C 2.420 179.271 176.870 -0.032 0.000 1.083 187 L CA 1.775 56.599 54.840 -0.028 0.000 0.752 187 L CB -0.774 41.265 42.059 -0.033 0.000 0.899 187 L HN 0.102 nan 8.230 nan 0.000 0.433 188 K N -1.528 118.854 120.400 -0.029 0.000 2.057 188 K HA -0.109 4.211 4.320 0.000 0.000 0.206 188 K C 2.090 178.679 176.600 -0.018 0.000 1.050 188 K CA 1.396 57.665 56.287 -0.030 0.000 0.935 188 K CB -0.174 32.311 32.500 -0.026 0.000 0.715 188 K HN 0.195 nan 8.250 nan 0.000 0.439 189 M N 0.261 119.854 119.600 -0.012 0.000 2.065 189 M HA -0.212 4.268 4.480 0.000 0.000 0.259 189 M C 2.031 178.332 176.300 0.002 0.000 1.069 189 M CA 1.666 56.964 55.300 -0.004 0.000 1.110 189 M CB -0.450 32.149 32.600 -0.002 0.000 1.328 189 M HN 0.147 nan 8.290 nan 0.000 0.405 190 L N -0.402 120.820 121.223 -0.001 0.000 2.127 190 L HA -0.236 4.104 4.340 0.000 0.000 0.211 190 L C 2.417 179.298 176.870 0.018 0.000 1.089 190 L CA 1.406 56.249 54.840 0.006 0.000 0.757 190 L CB -0.640 41.416 42.059 -0.005 0.000 0.899 190 L HN 0.434 nan 8.230 nan 0.000 0.434 191 E N 0.357 120.561 120.200 0.006 0.000 2.051 191 E HA -0.235 4.115 4.350 0.000 0.000 0.189 191 E C 1.633 178.254 176.600 0.036 0.000 0.979 191 E CA 1.072 57.487 56.400 0.024 0.000 0.803 191 E CB 0.103 29.794 29.700 -0.014 0.000 0.761 191 E HN 0.292 nan 8.360 nan 0.000 0.451 192 D N 0.387 120.795 120.400 0.014 0.000 2.239 192 D HA -0.171 4.469 4.640 0.000 0.000 0.202 192 D C 0.814 177.127 176.300 0.021 0.000 0.993 192 D CA 1.123 55.131 54.000 0.013 0.000 0.874 192 D CB 0.118 40.921 40.800 0.005 0.000 0.922 192 D HN 0.261 nan 8.370 nan 0.000 0.464 193 Q N -0.207 119.610 119.800 0.028 0.000 2.201 193 Q HA 0.158 4.498 4.340 0.000 0.000 0.236 193 Q C -0.300 175.730 176.000 0.050 0.000 0.857 193 Q CA -0.279 55.542 55.803 0.030 0.000 1.025 193 Q CB 0.410 29.163 28.738 0.026 0.000 1.124 193 Q HN 0.133 nan 8.270 nan 0.000 0.473 194 N N 0.434 119.175 118.700 0.069 0.000 2.677 194 N HA -0.237 4.503 4.740 0.000 0.000 0.249 194 N C 0.300 175.923 175.510 0.188 0.000 1.073 194 N CA 0.850 53.965 53.050 0.110 0.000 0.737 194 N CB -1.003 37.494 38.487 0.016 0.000 0.999 194 N HN 0.448 nan 8.380 nan 0.000 0.543 195 L N -0.894 120.431 121.223 0.171 0.000 2.253 195 L HA 0.248 4.588 4.340 0.000 0.000 0.205 195 L C 1.438 178.419 176.870 0.185 0.000 1.078 195 L CA 0.749 55.689 54.840 0.166 0.000 0.805 195 L CB 0.065 42.167 42.059 0.073 0.000 0.963 195 L HN 0.313 nan 8.230 nan 0.000 0.459 196 I N -6.138 114.479 120.570 0.079 0.000 3.467 196 I HA 0.573 4.743 4.170 0.000 0.000 0.314 196 I C -0.614 175.398 176.117 -0.175 0.000 1.177 196 I CA -0.779 60.401 61.300 -0.199 0.000 0.943 196 I CB 2.189 40.089 38.000 -0.167 0.000 1.338 196 I HN -0.341 nan 8.210 nan 0.000 0.482 197 S N 1.045 116.557 115.700 -0.314 0.000 2.750 197 S HA 0.826 5.296 4.470 0.000 0.000 0.276 197 S C -1.101 173.426 174.600 -0.120 0.000 1.165 197 S CA -0.170 57.943 58.200 -0.146 0.000 1.047 197 S CB 1.060 64.191 63.200 -0.115 0.000 1.056 197 S HN 1.104 nan 8.310 nan 0.000 0.481 198 A N 3.917 126.660 122.820 -0.129 0.000 2.355 198 A HA 0.826 5.146 4.320 0.000 0.000 0.317 198 A C -1.362 176.078 177.584 -0.239 0.000 1.094 198 A CA -0.592 51.381 52.037 -0.106 0.000 0.764 198 A CB 0.874 19.819 19.000 -0.093 0.000 1.230 198 A HN 0.928 nan 8.150 nan 0.000 0.448 199 H N 0.744 119.798 119.070 -0.026 0.000 3.092 199 H HA 0.519 5.076 4.556 0.001 0.000 0.308 199 H C 0.909 176.229 175.328 -0.012 0.000 1.047 199 H CA 0.654 56.696 56.048 -0.011 0.000 1.466 199 H CB 1.334 31.095 29.762 -0.002 0.000 1.597 199 H HN 1.532 nan 8.280 nan 0.000 0.512 200 G N 2.382 111.217 108.800 0.058 0.000 2.591 200 G HA2 -0.413 3.547 3.960 0.000 0.000 0.298 200 G HA3 -0.413 3.547 3.960 0.000 0.000 0.298 200 G C 0.913 175.827 174.900 0.022 0.000 1.195 200 G CA 0.566 45.688 45.100 0.037 0.000 0.989 200 G HN 0.588 nan 8.290 nan 0.000 0.551 201 K N 0.811 121.224 120.400 0.022 0.000 2.487 201 K HA 0.191 4.511 4.320 0.000 0.000 0.192 201 K C 0.641 177.247 176.600 0.010 0.000 1.027 201 K CA 0.884 57.177 56.287 0.011 0.000 1.054 201 K CB 0.129 32.633 32.500 0.007 0.000 0.824 201 K HN 0.364 nan 8.250 nan 0.000 0.510 202 T N 1.685 116.255 114.554 0.026 0.000 2.799 202 T HA 0.474 4.824 4.350 0.000 0.000 0.286 202 T C -0.138 174.567 174.700 0.009 0.000 0.973 202 T CA -0.319 61.794 62.100 0.021 0.000 1.035 202 T CB 1.160 70.049 68.868 0.036 0.000 0.932 202 T HN -0.005 nan 8.240 nan 0.000 0.469 203 I N 2.650 123.200 120.570 -0.034 0.000 2.534 203 I HA 0.358 4.529 4.170 0.000 0.000 0.288 203 I C -0.806 175.221 176.117 -0.150 0.000 1.077 203 I CA -1.109 60.141 61.300 -0.084 0.000 1.051 203 I CB 2.323 40.275 38.000 -0.081 0.000 1.234 203 I HN 0.267 nan 8.210 nan 0.000 0.425 204 V N 6.832 126.586 119.914 -0.266 0.000 2.350 204 V HA 0.283 4.403 4.120 0.000 0.000 0.276 204 V C 0.029 175.825 176.094 -0.497 0.000 1.028 204 V CA -0.633 61.413 62.300 -0.424 0.000 0.860 204 V CB 1.849 33.258 31.823 -0.690 0.000 0.990 204 V HN 0.393 nan 8.190 nan 0.000 0.453 205 V N 6.578 126.302 119.914 -0.316 0.000 2.368 205 V HA 0.289 4.409 4.120 0.000 0.000 0.266 205 V C -0.249 175.739 176.094 -0.177 0.000 1.045 205 V CA -0.711 61.447 62.300 -0.236 0.000 0.899 205 V CB 0.173 31.933 31.823 -0.104 0.000 1.006 205 V HN 0.657 nan 8.190 nan 0.000 0.470 206 Y N 3.338 123.610 120.300 -0.048 0.000 2.497 206 Y HA 0.548 5.097 4.550 -0.000 0.000 0.334 206 Y C 1.062 176.956 175.900 -0.010 0.000 1.199 206 Y CA 0.987 59.069 58.100 -0.030 0.000 1.425 206 Y CB 0.652 39.100 38.460 -0.019 0.000 1.291 206 Y HN 0.886 nan 8.280 nan 0.000 0.562 207 G N 0.000 108.917 108.800 0.195 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 207 G CA 0.000 45.163 45.100 0.105 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925