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 3q1o_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLSSPNLSFY YNECERFESF LKNHHLHLES FHPYLEKAFF EMVLNGGKRF DATA SEQUENCE RPKLFLAVLC ALVGQKDYSN QQTEYFKIAL SIECLHTYSL IHDDLPCMDN DATA SEQUENCE AALRRNHPTL HAKYDETTAV LIGDALNTYS FELLSNALLE SHIIVELIKI DATA SEQUENCE LSANGGIKGM ILGQALDCYF ENTPLNLEQL TFLHEHKTAK LISASLIMGL DATA SEQUENCE VASGIKDEEL FKWLQAFGLK MGLCFQVLDD IIDVTQDEEE SGKTTHLDSA DATA SEQUENCE KNSFVNLLGL ERANNYAQTL KTEVLNDLDA LKPAYPLLQE NLNALLNTLF DATA SEQUENCE K 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.608 174.600 0.013 0.000 1.055 0 S CA 0.000 58.206 58.200 0.009 0.000 1.107 0 S CB 0.000 63.203 63.200 0.004 0.000 0.593 1 L N 4.611 125.845 121.223 0.018 0.000 2.360 1 L HA 0.661 5.005 4.340 0.008 0.000 0.276 1 L C 0.333 177.224 176.870 0.035 0.000 1.121 1 L CA 0.758 55.612 54.840 0.023 0.000 0.845 1 L CB 1.089 43.159 42.059 0.019 0.000 1.143 1 L HN 0.639 nan 8.230 nan 0.000 0.452 2 S N 2.227 117.953 115.700 0.044 0.000 2.599 2 S HA 0.781 5.255 4.470 0.008 0.000 0.294 2 S C -0.275 174.365 174.600 0.066 0.000 1.094 2 S CA -0.338 57.903 58.200 0.067 0.000 0.931 2 S CB 1.588 64.848 63.200 0.100 0.000 1.093 2 S HN 0.735 nan 8.310 nan 0.000 0.488 3 S N 1.195 116.938 115.700 0.071 0.000 2.614 3 S HA 0.451 4.926 4.470 0.008 0.000 0.265 3 S C -1.676 172.971 174.600 0.077 0.000 1.303 3 S CA -1.025 57.210 58.200 0.058 0.000 1.000 3 S CB 0.136 63.361 63.200 0.042 0.000 0.935 3 S HN 0.605 nan 8.310 nan 0.000 0.551 4 P HA -0.179 nan 4.420 nan 0.000 0.216 4 P C 1.271 178.636 177.300 0.108 0.000 1.154 4 P CA 1.760 64.900 63.100 0.066 0.000 0.865 4 P CB -0.308 31.404 31.700 0.020 0.000 0.789 5 N N -0.492 118.258 118.700 0.084 0.000 2.043 5 N HA -0.176 4.568 4.740 0.008 0.000 0.193 5 N C 1.676 177.307 175.510 0.201 0.000 1.037 5 N CA 1.026 54.149 53.050 0.121 0.000 0.851 5 N CB -0.904 37.610 38.487 0.045 0.000 1.027 5 N HN -0.075 nan 8.380 nan 0.000 0.422 6 L N 0.111 121.433 121.223 0.165 0.000 2.093 6 L HA 0.057 4.402 4.340 0.008 0.000 0.208 6 L C 2.047 179.105 176.870 0.314 0.000 1.085 6 L CA 1.413 56.383 54.840 0.217 0.000 0.755 6 L CB -0.666 41.517 42.059 0.208 0.000 0.904 6 L HN 0.142 nan 8.230 nan 0.000 0.435 7 S N -0.790 115.069 115.700 0.265 0.000 2.383 7 S HA -0.172 4.302 4.470 0.008 0.000 0.227 7 S C 1.760 176.503 174.600 0.238 0.000 1.026 7 S CA 1.382 59.729 58.200 0.245 0.000 0.981 7 S CB -0.602 62.697 63.200 0.165 0.000 0.818 7 S HN 0.559 nan 8.310 nan 0.000 0.472 8 F N 1.688 121.689 119.950 0.084 0.000 2.146 8 F HA -0.119 4.412 4.527 0.007 0.000 0.298 8 F C 2.098 177.921 175.800 0.038 0.000 1.096 8 F CA 1.130 59.150 58.000 0.033 0.000 1.275 8 F CB -0.745 38.240 39.000 -0.025 0.000 1.008 8 F HN 0.239 nan 8.300 nan 0.000 0.480 9 Y N -0.115 120.033 120.300 -0.253 0.000 2.145 9 Y HA -0.275 4.281 4.550 0.009 0.000 0.286 9 Y C 2.172 177.910 175.900 -0.269 0.000 1.145 9 Y CA 2.000 59.863 58.100 -0.396 0.000 1.148 9 Y CB -1.347 36.938 38.460 -0.291 0.000 0.981 9 Y HN 0.154 nan 8.280 nan 0.000 0.507 10 Y N 0.819 120.921 120.300 -0.331 0.000 2.165 10 Y HA -0.255 4.300 4.550 0.009 0.000 0.286 10 Y C 2.804 178.555 175.900 -0.248 0.000 1.155 10 Y CA 2.003 59.893 58.100 -0.350 0.000 1.164 10 Y CB -0.902 37.478 38.460 -0.134 0.000 0.978 10 Y HN 0.332 nan 8.280 nan 0.000 0.513 11 N N 0.016 118.714 118.700 -0.002 0.000 2.188 11 N HA -0.171 4.573 4.740 0.008 0.000 0.184 11 N C 1.509 177.000 175.510 -0.030 0.000 1.018 11 N CA 1.059 54.111 53.050 0.003 0.000 0.858 11 N CB 0.115 38.632 38.487 0.050 0.000 0.989 11 N HN 0.296 nan 8.380 nan 0.000 0.426 12 E N 0.619 120.716 120.200 -0.172 0.000 2.150 12 E HA -0.102 4.252 4.350 0.008 0.000 0.193 12 E C 2.148 178.776 176.600 0.046 0.000 0.985 12 E CA 0.386 56.759 56.400 -0.044 0.000 0.814 12 E CB -0.550 28.965 29.700 -0.309 0.000 0.752 12 E HN 0.460 nan 8.360 nan 0.000 0.466 13 C N 0.826 120.037 119.300 -0.147 0.000 2.446 13 C HA -0.075 4.390 4.460 0.008 0.000 0.277 13 C C 2.523 177.522 174.990 0.015 0.000 1.275 13 C CA 0.477 59.436 59.018 -0.098 0.000 1.727 13 C CB -0.631 26.943 27.740 -0.277 0.000 2.010 13 C HN 0.493 nan 8.230 nan 0.000 0.486 14 E N 0.172 120.374 120.200 0.002 0.000 2.106 14 E HA -0.157 4.198 4.350 0.008 0.000 0.192 14 E C 2.394 179.000 176.600 0.010 0.000 0.984 14 E CA 0.862 57.271 56.400 0.016 0.000 0.806 14 E CB -0.145 29.569 29.700 0.025 0.000 0.750 14 E HN 0.571 nan 8.360 nan 0.000 0.458 15 R N -0.072 120.463 120.500 0.058 0.000 2.096 15 R HA -0.138 4.206 4.340 0.008 0.000 0.235 15 R C 2.242 178.429 176.300 -0.188 0.000 1.127 15 R CA 1.237 57.395 56.100 0.098 0.000 0.968 15 R CB -0.321 30.190 30.300 0.352 0.000 0.861 15 R HN 0.174 nan 8.270 nan 0.000 0.440 16 F N 2.133 121.715 119.950 -0.613 0.000 2.102 16 F HA -0.202 4.329 4.527 0.008 0.000 0.298 16 F C 2.249 177.844 175.800 -0.342 0.000 1.105 16 F CA 1.831 59.230 58.000 -1.001 0.000 1.239 16 F CB -0.256 38.306 39.000 -0.730 0.000 0.991 16 F HN -0.098 nan 8.300 nan 0.000 0.474 17 E N 0.289 120.243 120.200 -0.410 0.000 2.153 17 E HA -0.154 4.201 4.350 0.008 0.000 0.194 17 E C 2.111 178.540 176.600 -0.284 0.000 0.988 17 E CA 1.754 57.928 56.400 -0.377 0.000 0.811 17 E CB -0.524 29.104 29.700 -0.119 0.000 0.746 17 E HN 0.407 nan 8.360 nan 0.000 0.466 18 S N -0.453 115.141 115.700 -0.175 0.000 2.368 18 S HA -0.078 4.396 4.470 0.008 0.000 0.224 18 S C 1.581 176.130 174.600 -0.086 0.000 1.029 18 S CA 0.958 59.107 58.200 -0.086 0.000 0.988 18 S CB -0.516 62.685 63.200 0.001 0.000 0.838 18 S HN 0.487 nan 8.310 nan 0.000 0.462 19 F N 2.206 121.988 119.950 -0.279 0.000 2.134 19 F HA -0.043 4.488 4.527 0.007 0.000 0.299 19 F C 1.929 177.591 175.800 -0.231 0.000 1.097 19 F CA 1.055 58.935 58.000 -0.200 0.000 1.264 19 F CB -0.306 38.568 39.000 -0.211 0.000 1.001 19 F HN 0.140 nan 8.300 nan 0.000 0.479 20 L N 0.638 121.659 121.223 -0.336 0.000 2.017 20 L HA -0.230 4.114 4.340 0.008 0.000 0.208 20 L C 2.584 179.388 176.870 -0.110 0.000 1.073 20 L CA 1.956 56.621 54.840 -0.290 0.000 0.745 20 L CB -0.644 41.095 42.059 -0.534 0.000 0.894 20 L HN 0.181 nan 8.230 nan 0.000 0.432 21 K N -0.375 119.930 120.400 -0.159 0.000 2.097 21 K HA -0.169 4.155 4.320 0.008 0.000 0.206 21 K C 1.358 177.858 176.600 -0.167 0.000 1.049 21 K CA 1.626 57.854 56.287 -0.098 0.000 0.933 21 K CB 0.003 32.451 32.500 -0.086 0.000 0.717 21 K HN 0.405 nan 8.250 nan 0.000 0.442 22 N N 0.415 118.963 118.700 -0.254 0.000 2.383 22 N HA -0.070 4.675 4.740 0.008 0.000 0.192 22 N C -0.537 174.547 175.510 -0.710 0.000 1.141 22 N CA 0.232 53.043 53.050 -0.397 0.000 0.851 22 N CB 0.017 38.385 38.487 -0.197 0.000 0.976 22 N HN 0.256 nan 8.380 nan 0.000 0.465 23 H N 1.395 120.024 119.070 -0.736 0.000 2.944 23 H HA 0.091 4.652 4.556 0.007 0.000 0.278 23 H C -0.554 174.240 175.328 -0.889 0.000 1.083 23 H CA 0.164 55.737 56.048 -0.792 0.000 1.479 23 H CB -0.106 29.221 29.762 -0.725 0.000 1.486 23 H HN 0.050 nan 8.280 nan 0.000 0.493 24 H N 5.835 124.428 119.070 -0.795 0.000 2.551 24 H HA 0.157 4.717 4.556 0.007 0.000 0.321 24 H C -0.544 174.230 175.328 -0.924 0.000 1.028 24 H CA -0.847 54.770 56.048 -0.718 0.000 1.215 24 H CB 1.264 30.719 29.762 -0.511 0.000 1.414 24 H HN 0.563 nan 8.280 nan 0.000 0.480 25 L N 4.993 125.853 121.223 -0.604 0.000 2.265 25 L HA 0.227 4.571 4.340 0.008 0.000 0.288 25 L C -0.272 176.334 176.870 -0.440 0.000 1.058 25 L CA -0.415 54.137 54.840 -0.480 0.000 0.809 25 L CB 0.305 42.176 42.059 -0.313 0.000 1.179 25 L HN 0.524 nan 8.230 nan 0.000 0.429 26 H N 6.636 125.631 119.070 -0.126 0.000 2.604 26 H HA 0.375 4.935 4.556 0.007 0.000 0.306 26 H C -0.820 174.437 175.328 -0.118 0.000 1.075 26 H CA -0.485 55.501 56.048 -0.105 0.000 1.357 26 H CB 1.769 31.482 29.762 -0.083 0.000 1.426 26 H HN 0.495 nan 8.280 nan 0.000 0.470 27 L N 4.042 125.258 121.223 -0.011 0.000 2.481 27 L HA 0.182 4.527 4.340 0.008 0.000 0.255 27 L C -0.185 176.649 176.870 -0.059 0.000 1.192 27 L CA -0.373 54.417 54.840 -0.085 0.000 0.924 27 L CB 0.740 42.692 42.059 -0.178 0.000 1.179 27 L HN 0.427 nan 8.230 nan 0.000 0.491 28 E N 2.543 122.722 120.200 -0.035 0.000 2.292 28 E HA 0.352 4.707 4.350 0.008 0.000 0.265 28 E C -0.147 176.434 176.600 -0.030 0.000 1.093 28 E CA 0.253 56.641 56.400 -0.020 0.000 0.922 28 E CB 0.739 30.433 29.700 -0.009 0.000 1.001 28 E HN 0.644 nan 8.360 nan 0.000 0.444 29 S N 1.795 117.478 115.700 -0.029 0.000 2.727 29 S HA 0.412 4.887 4.470 0.008 0.000 0.278 29 S C -0.182 174.431 174.600 0.022 0.000 1.186 29 S CA -0.872 57.294 58.200 -0.056 0.000 0.836 29 S CB 0.204 63.272 63.200 -0.219 0.000 1.186 29 S HN 0.373 nan 8.310 nan 0.000 0.499 30 F N 0.171 120.119 119.950 -0.004 0.000 2.668 30 F HA 0.503 5.035 4.527 0.008 0.000 0.297 30 F C 0.594 176.377 175.800 -0.028 0.000 1.124 30 F CA -0.738 57.253 58.000 -0.015 0.000 1.353 30 F CB -0.323 38.660 39.000 -0.027 0.000 0.992 30 F HN 0.678 nan 8.300 nan 0.000 0.524 31 H N 4.659 123.541 119.070 -0.313 0.000 2.690 31 H HA 0.207 4.768 4.556 0.008 0.000 0.314 31 H C -1.481 173.731 175.328 -0.194 0.000 1.069 31 H CA -1.946 53.917 56.048 -0.307 0.000 1.436 31 H CB 1.830 31.352 29.762 -0.399 0.000 1.462 31 H HN 0.069 nan 8.280 nan 0.000 0.511 32 P HA -0.080 nan 4.420 nan 0.000 0.229 32 P C 0.079 177.505 177.300 0.209 0.000 1.160 32 P CA 0.959 64.094 63.100 0.059 0.000 0.777 32 P CB 0.149 31.881 31.700 0.053 0.000 0.814 33 Y N -4.022 116.452 120.300 0.290 0.000 2.648 33 Y HA 0.344 4.899 4.550 0.008 0.000 0.270 33 Y C 1.556 177.420 175.900 -0.061 0.000 1.043 33 Y CA -0.704 57.461 58.100 0.109 0.000 1.238 33 Y CB -1.081 37.427 38.460 0.081 0.000 1.385 33 Y HN -0.295 nan 8.280 nan 0.000 0.569 34 L N 1.944 122.953 121.223 -0.358 0.000 2.042 34 L HA -0.123 4.222 4.340 0.008 0.000 0.210 34 L C 2.468 179.239 176.870 -0.166 0.000 1.076 34 L CA 2.583 57.104 54.840 -0.532 0.000 0.749 34 L CB -0.575 40.824 42.059 -1.101 0.000 0.893 34 L HN 0.507 nan 8.230 nan 0.000 0.432 35 E N -0.599 119.527 120.200 -0.123 0.000 2.070 35 E HA -0.320 4.035 4.350 0.008 0.000 0.197 35 E C 2.256 178.903 176.600 0.079 0.000 1.004 35 E CA 1.808 58.183 56.400 -0.042 0.000 0.805 35 E CB -0.117 29.559 29.700 -0.039 0.000 0.744 35 E HN 0.503 nan 8.360 nan 0.000 0.451 36 K N -0.517 119.941 120.400 0.097 0.000 2.076 36 K HA -0.018 4.307 4.320 0.008 0.000 0.204 36 K C 2.014 178.706 176.600 0.154 0.000 1.051 36 K CA 0.820 57.188 56.287 0.135 0.000 0.949 36 K CB -0.057 32.522 32.500 0.131 0.000 0.726 36 K HN 0.153 nan 8.250 nan 0.000 0.443 37 A N 0.614 123.518 122.820 0.140 0.000 2.067 37 A HA -0.138 4.187 4.320 0.008 0.000 0.219 37 A C 1.799 179.454 177.584 0.118 0.000 1.158 37 A CA 0.783 52.881 52.037 0.101 0.000 0.661 37 A CB -0.638 18.328 19.000 -0.057 0.000 0.801 37 A HN 0.481 nan 8.150 nan 0.000 0.452 38 F N -0.809 119.139 119.950 -0.003 0.000 2.095 38 F HA -0.124 4.408 4.527 0.008 0.000 0.298 38 F C 1.525 177.387 175.800 0.103 0.000 1.104 38 F CA 1.667 59.667 58.000 0.001 0.000 1.232 38 F CB -0.312 38.645 39.000 -0.073 0.000 0.987 38 F HN 0.226 nan 8.300 nan 0.000 0.475 39 F N 0.847 120.604 119.950 -0.322 0.000 2.727 39 F HA 0.195 4.726 4.527 0.007 0.000 0.302 39 F C 2.110 177.787 175.800 -0.206 0.000 1.097 39 F CA 0.232 57.993 58.000 -0.398 0.000 1.330 39 F CB -0.620 38.247 39.000 -0.221 0.000 1.084 39 F HN 0.117 nan 8.300 nan 0.000 0.578 40 E N -0.262 119.898 120.200 -0.065 0.000 2.070 40 E HA -0.254 4.100 4.350 0.008 0.000 0.197 40 E C 2.132 178.620 176.600 -0.187 0.000 1.004 40 E CA 1.470 57.822 56.400 -0.079 0.000 0.805 40 E CB -0.015 29.695 29.700 0.017 0.000 0.744 40 E HN 0.160 nan 8.360 nan 0.000 0.451 41 M N 0.326 119.812 119.600 -0.191 0.000 2.296 41 M HA -0.104 4.381 4.480 0.008 0.000 0.265 41 M C 2.189 178.322 176.300 -0.278 0.000 1.064 41 M CA 0.766 55.951 55.300 -0.192 0.000 1.109 41 M CB -0.237 32.284 32.600 -0.132 0.000 1.396 41 M HN 0.122 nan 8.290 nan 0.000 0.430 42 V N 0.143 119.778 119.914 -0.465 0.000 2.307 42 V HA -0.250 3.874 4.120 0.008 0.000 0.245 42 V C 2.407 178.227 176.094 -0.457 0.000 1.045 42 V CA 1.307 63.249 62.300 -0.597 0.000 1.024 42 V CB -0.690 30.378 31.823 -1.257 0.000 0.651 42 V HN 0.394 nan 8.190 nan 0.000 0.449 43 L N 0.034 121.000 121.223 -0.427 0.000 2.141 43 L HA -0.146 4.199 4.340 0.008 0.000 0.209 43 L C 2.237 178.994 176.870 -0.188 0.000 1.094 43 L CA 1.538 56.237 54.840 -0.235 0.000 0.763 43 L CB -0.799 41.184 42.059 -0.128 0.000 0.908 43 L HN 0.463 nan 8.230 nan 0.000 0.437 44 N N -0.555 118.004 118.700 -0.235 0.000 2.272 44 N HA -0.061 4.683 4.740 0.008 0.000 0.185 44 N C 0.840 176.336 175.510 -0.024 0.000 1.014 44 N CA 0.667 53.562 53.050 -0.259 0.000 0.870 44 N CB 0.127 38.437 38.487 -0.296 0.000 0.975 44 N HN 0.451 nan 8.380 nan 0.000 0.433 45 G N -1.373 107.406 108.800 -0.036 0.000 2.332 45 G HA2 0.391 4.356 3.960 0.008 0.000 0.265 45 G HA3 0.391 4.356 3.960 0.008 0.000 0.265 45 G C -1.149 173.762 174.900 0.017 0.000 1.329 45 G CA -0.454 44.654 45.100 0.014 0.000 0.949 45 G HN 0.475 nan 8.290 nan 0.000 0.476 46 G N -1.312 107.520 108.800 0.052 0.000 2.528 46 G HA2 0.340 4.305 3.960 0.008 0.000 0.681 46 G HA3 0.340 4.305 3.960 0.008 0.000 0.681 46 G C 0.187 175.146 174.900 0.097 0.000 1.340 46 G CA 0.458 45.611 45.100 0.089 0.000 0.855 46 G HN 0.933 nan 8.290 nan 0.000 0.649 47 K N 0.076 120.549 120.400 0.122 0.000 2.365 47 K HA 0.047 4.372 4.320 0.008 0.000 0.199 47 K C 1.415 178.105 176.600 0.151 0.000 1.045 47 K CA 0.623 56.983 56.287 0.122 0.000 0.962 47 K CB -0.055 32.518 32.500 0.121 0.000 0.759 47 K HN 0.406 nan 8.250 nan 0.000 0.469 48 R N -1.216 119.380 120.500 0.160 0.000 3.531 48 R HA -0.181 4.164 4.340 0.008 0.000 0.280 48 R C 0.475 176.855 176.300 0.133 0.000 1.130 48 R CA 0.288 56.485 56.100 0.161 0.000 0.757 48 R CB -2.765 27.663 30.300 0.212 0.000 1.218 48 R HN 0.269 nan 8.270 nan 0.000 0.454 49 F N 0.530 120.445 119.950 -0.059 0.000 2.075 49 F HA -0.113 4.418 4.527 0.007 0.000 0.297 49 F C 2.078 177.777 175.800 -0.168 0.000 1.113 49 F CA 2.095 60.026 58.000 -0.114 0.000 1.218 49 F CB -0.089 38.810 39.000 -0.169 0.000 0.984 49 F HN 0.115 nan 8.300 nan 0.000 0.472 50 R N 0.008 120.308 120.500 -0.334 0.000 2.081 50 R HA -0.129 4.215 4.340 0.008 0.000 0.235 50 R C -0.470 175.658 176.300 -0.286 0.000 1.131 50 R CA 1.978 57.826 56.100 -0.420 0.000 0.960 50 R CB -1.904 28.179 30.300 -0.361 0.000 0.856 50 R HN 0.304 nan 8.270 nan 0.000 0.436 51 P HA -0.114 nan 4.420 nan 0.000 0.221 51 P C 0.461 177.649 177.300 -0.187 0.000 1.150 51 P CA 1.284 64.207 63.100 -0.295 0.000 0.800 51 P CB 0.121 31.501 31.700 -0.534 0.000 0.787 52 K N -0.715 119.602 120.400 -0.138 0.000 2.097 52 K HA -0.029 4.295 4.320 0.008 0.000 0.205 52 K C 2.005 178.572 176.600 -0.054 0.000 1.050 52 K CA 0.919 57.184 56.287 -0.036 0.000 0.938 52 K CB -0.593 31.928 32.500 0.035 0.000 0.718 52 K HN 0.127 nan 8.250 nan 0.000 0.442 53 L N -0.031 121.038 121.223 -0.257 0.000 1.989 53 L HA -0.204 4.141 4.340 0.008 0.000 0.211 53 L C 2.326 179.091 176.870 -0.175 0.000 1.071 53 L CA 1.388 56.050 54.840 -0.297 0.000 0.749 53 L CB -0.506 41.261 42.059 -0.486 0.000 0.890 53 L HN 0.147 nan 8.230 nan 0.000 0.431 54 F N 0.603 120.397 119.950 -0.259 0.000 2.095 54 F HA -0.267 4.264 4.527 0.007 0.000 0.298 54 F C 2.217 177.918 175.800 -0.164 0.000 1.104 54 F CA 1.672 59.547 58.000 -0.208 0.000 1.232 54 F CB -0.134 38.737 39.000 -0.215 0.000 0.987 54 F HN -0.116 nan 8.300 nan 0.000 0.475 55 L N -0.139 121.005 121.223 -0.132 0.000 2.156 55 L HA -0.121 4.224 4.340 0.008 0.000 0.208 55 L C 2.802 179.572 176.870 -0.168 0.000 1.095 55 L CA 0.834 55.593 54.840 -0.134 0.000 0.770 55 L CB -1.098 41.025 42.059 0.107 0.000 0.914 55 L HN 0.291 nan 8.230 nan 0.000 0.439 56 A N -0.100 122.580 122.820 -0.233 0.000 1.902 56 A HA -0.153 4.172 4.320 0.008 0.000 0.217 56 A C 2.319 179.603 177.584 -0.500 0.000 1.181 56 A CA 1.870 53.494 52.037 -0.689 0.000 0.623 56 A CB -0.738 17.905 19.000 -0.595 0.000 0.818 56 A HN 0.190 nan 8.150 nan 0.000 0.443 57 V N -0.438 119.243 119.914 -0.389 0.000 2.270 57 V HA -0.208 3.917 4.120 0.008 0.000 0.245 57 V C 2.501 178.379 176.094 -0.360 0.000 1.043 57 V CA 1.911 64.005 62.300 -0.343 0.000 1.014 57 V CB -0.821 30.819 31.823 -0.304 0.000 0.645 57 V HN 0.603 nan 8.190 nan 0.000 0.447 58 L N -0.173 120.760 121.223 -0.484 0.000 2.027 58 L HA -0.159 4.186 4.340 0.008 0.000 0.206 58 L C 2.394 179.086 176.870 -0.297 0.000 1.074 58 L CA 2.166 56.715 54.840 -0.485 0.000 0.745 58 L CB -0.601 40.976 42.059 -0.804 0.000 0.898 58 L HN 0.353 nan 8.230 nan 0.000 0.433 59 C N -0.175 118.973 119.300 -0.253 0.000 2.422 59 C HA -0.052 4.413 4.460 0.008 0.000 0.279 59 C C 3.001 177.973 174.990 -0.031 0.000 1.305 59 C CA 0.580 59.528 59.018 -0.117 0.000 1.757 59 C CB -1.661 25.975 27.740 -0.172 0.000 1.962 59 C HN 0.724 nan 8.230 nan 0.000 0.499 60 A N 0.099 122.833 122.820 -0.143 0.000 1.929 60 A HA 0.021 4.346 4.320 0.008 0.000 0.216 60 A C 2.101 179.629 177.584 -0.093 0.000 1.176 60 A CA 1.166 53.132 52.037 -0.119 0.000 0.628 60 A CB -0.427 18.466 19.000 -0.177 0.000 0.816 60 A HN 0.593 nan 8.150 nan 0.000 0.444 61 L N -0.685 120.468 121.223 -0.116 0.000 2.209 61 L HA 0.068 4.412 4.340 0.008 0.000 0.207 61 L C 1.056 177.894 176.870 -0.054 0.000 1.094 61 L CA 0.475 55.266 54.840 -0.081 0.000 0.790 61 L CB -0.029 41.968 42.059 -0.103 0.000 0.932 61 L HN 0.333 nan 8.230 nan 0.000 0.447 62 V N -0.384 119.498 119.914 -0.053 0.000 2.547 62 V HA 0.708 4.833 4.120 0.008 0.000 0.299 62 V C 0.356 176.443 176.094 -0.011 0.000 1.040 62 V CA -0.648 61.649 62.300 -0.006 0.000 0.913 62 V CB 1.362 33.205 31.823 0.033 0.000 0.992 62 V HN 0.080 nan 8.190 nan 0.000 0.449 63 G N 3.812 112.598 108.800 -0.023 0.000 2.527 63 G HA2 0.264 4.229 3.960 0.008 0.000 0.248 63 G HA3 0.264 4.229 3.960 0.008 0.000 0.248 63 G C 0.309 175.144 174.900 -0.109 0.000 1.231 63 G CA -0.105 44.939 45.100 -0.094 0.000 0.838 63 G HN 0.935 nan 8.290 nan 0.000 0.570 64 Q N 0.446 120.048 119.800 -0.331 0.000 2.217 64 Q HA -0.176 4.169 4.340 0.008 0.000 0.209 64 Q C 2.317 178.285 176.000 -0.054 0.000 0.988 64 Q CA 1.479 57.029 55.803 -0.422 0.000 0.878 64 Q CB -0.028 28.299 28.738 -0.684 0.000 0.909 64 Q HN 0.596 nan 8.270 nan 0.000 0.424 65 K N 0.470 120.846 120.400 -0.039 0.000 2.062 65 K HA -0.123 4.202 4.320 0.008 0.000 0.205 65 K C 1.363 178.001 176.600 0.062 0.000 1.051 65 K CA 1.514 57.811 56.287 0.018 0.000 0.941 65 K CB 0.135 32.632 32.500 -0.006 0.000 0.719 65 K HN 0.217 nan 8.250 nan 0.000 0.440 66 D N -0.591 119.853 120.400 0.072 0.000 2.224 66 D HA -0.151 4.493 4.640 0.008 0.000 0.205 66 D C 1.533 177.940 176.300 0.178 0.000 0.965 66 D CA 0.696 54.754 54.000 0.097 0.000 0.852 66 D CB -0.081 40.768 40.800 0.082 0.000 0.947 66 D HN 0.209 nan 8.370 nan 0.000 0.494 67 Y N 1.031 121.394 120.300 0.106 0.000 2.184 67 Y HA -0.178 4.376 4.550 0.007 0.000 0.290 67 Y C 2.494 178.504 175.900 0.184 0.000 1.129 67 Y CA 1.404 59.641 58.100 0.229 0.000 1.144 67 Y CB -0.341 38.258 38.460 0.231 0.000 0.995 67 Y HN -0.083 nan 8.280 nan 0.000 0.513 68 S N 0.295 116.149 115.700 0.257 0.000 2.387 68 S HA -0.272 4.202 4.470 0.008 0.000 0.230 68 S C 1.552 176.136 174.600 -0.027 0.000 1.035 68 S CA 2.130 60.416 58.200 0.143 0.000 1.014 68 S CB -0.708 62.587 63.200 0.159 0.000 0.836 68 S HN 0.760 nan 8.310 nan 0.000 0.466 69 N N 0.558 119.235 118.700 -0.038 0.000 2.120 69 N HA -0.044 4.701 4.740 0.008 0.000 0.188 69 N C 1.452 176.848 175.510 -0.190 0.000 1.024 69 N CA 1.195 54.195 53.050 -0.083 0.000 0.852 69 N CB -0.051 38.404 38.487 -0.053 0.000 1.003 69 N HN 0.461 nan 8.380 nan 0.000 0.424 70 Q N 0.417 120.032 119.800 -0.309 0.000 2.198 70 Q HA 0.061 4.405 4.340 0.008 0.000 0.209 70 Q C 1.080 176.573 176.000 -0.845 0.000 0.848 70 Q CA -0.090 55.364 55.803 -0.581 0.000 0.974 70 Q CB 0.652 28.939 28.738 -0.751 0.000 1.115 70 Q HN 0.523 nan 8.270 nan 0.000 0.494 71 Q N 1.158 120.558 119.800 -0.668 0.000 2.062 71 Q HA -0.190 4.154 4.340 0.008 0.000 0.209 71 Q C 1.189 176.662 176.000 -0.879 0.000 0.996 71 Q CA 2.267 57.555 55.803 -0.858 0.000 0.859 71 Q CB 0.106 28.469 28.738 -0.625 0.000 0.920 71 Q HN 0.295 nan 8.270 nan 0.000 0.415 72 T N 1.438 115.670 114.554 -0.537 0.000 2.720 72 T HA -0.156 4.199 4.350 0.008 0.000 0.268 72 T C 1.496 176.008 174.700 -0.313 0.000 1.037 72 T CA 1.527 63.427 62.100 -0.332 0.000 1.144 72 T CB -0.203 68.623 68.868 -0.069 0.000 0.864 72 T HN 0.378 nan 8.240 nan 0.000 0.444 73 E N 0.652 120.630 120.200 -0.371 0.000 2.106 73 E HA -0.075 4.280 4.350 0.008 0.000 0.192 73 E C 2.010 178.466 176.600 -0.239 0.000 0.984 73 E CA 1.096 57.309 56.400 -0.311 0.000 0.806 73 E CB -0.524 28.939 29.700 -0.395 0.000 0.750 73 E HN 0.613 nan 8.360 nan 0.000 0.458 74 Y N -0.020 120.169 120.300 -0.184 0.000 2.242 74 Y HA -0.112 4.443 4.550 0.007 0.000 0.291 74 Y C 2.202 178.156 175.900 0.091 0.000 1.137 74 Y CA 0.330 58.423 58.100 -0.012 0.000 1.181 74 Y CB -0.663 37.748 38.460 -0.081 0.000 0.989 74 Y HN -0.026 nan 8.280 nan 0.000 0.527 75 F N 0.609 120.505 119.950 -0.091 0.000 2.171 75 F HA -0.168 4.363 4.527 0.007 0.000 0.300 75 F C 2.063 177.726 175.800 -0.230 0.000 1.090 75 F CA 0.901 58.726 58.000 -0.292 0.000 1.293 75 F CB -0.994 37.414 39.000 -0.987 0.000 1.013 75 F HN 0.058 nan 8.300 nan 0.000 0.486 76 K N 0.179 120.573 120.400 -0.010 0.000 2.057 76 K HA -0.147 4.178 4.320 0.008 0.000 0.207 76 K C 2.070 178.661 176.600 -0.015 0.000 1.049 76 K CA 1.525 57.873 56.287 0.101 0.000 0.931 76 K CB -0.361 32.185 32.500 0.077 0.000 0.714 76 K HN 0.221 nan 8.250 nan 0.000 0.440 77 I N 0.931 121.440 120.570 -0.101 0.000 2.252 77 I HA -0.251 3.924 4.170 0.008 0.000 0.245 77 I C 2.497 178.286 176.117 -0.546 0.000 1.102 77 I CA 1.037 62.158 61.300 -0.299 0.000 1.385 77 I CB -0.359 37.465 38.000 -0.293 0.000 1.064 77 I HN 0.129 nan 8.210 nan 0.000 0.414 78 A N 0.686 123.176 122.820 -0.549 0.000 1.902 78 A HA -0.202 4.123 4.320 0.008 0.000 0.217 78 A C 2.252 179.686 177.584 -0.251 0.000 1.181 78 A CA 1.498 53.163 52.037 -0.619 0.000 0.623 78 A CB -0.785 17.798 19.000 -0.695 0.000 0.818 78 A HN 0.369 nan 8.150 nan 0.000 0.443 79 L N 0.027 121.328 121.223 0.130 0.000 2.093 79 L HA -0.091 4.254 4.340 0.008 0.000 0.208 79 L C 2.635 179.533 176.870 0.047 0.000 1.085 79 L CA 2.395 57.404 54.840 0.282 0.000 0.755 79 L CB -0.743 41.528 42.059 0.352 0.000 0.904 79 L HN 0.407 nan 8.230 nan 0.000 0.435 80 S N -0.572 115.078 115.700 -0.084 0.000 2.370 80 S HA -0.213 4.262 4.470 0.008 0.000 0.226 80 S C 2.058 176.551 174.600 -0.180 0.000 1.033 80 S CA 1.844 59.939 58.200 -0.174 0.000 1.011 80 S CB -0.463 62.593 63.200 -0.240 0.000 0.852 80 S HN 0.498 nan 8.310 nan 0.000 0.457 81 I N 0.987 121.437 120.570 -0.200 0.000 2.252 81 I HA -0.092 4.083 4.170 0.008 0.000 0.245 81 I C 2.737 178.819 176.117 -0.058 0.000 1.102 81 I CA 1.585 62.785 61.300 -0.168 0.000 1.385 81 I CB -0.416 37.439 38.000 -0.242 0.000 1.064 81 I HN 0.340 nan 8.210 nan 0.000 0.414 82 E N 0.669 120.860 120.200 -0.015 0.000 2.106 82 E HA -0.191 4.164 4.350 0.008 0.000 0.192 82 E C 2.235 178.865 176.600 0.051 0.000 0.984 82 E CA 1.470 57.916 56.400 0.076 0.000 0.806 82 E CB -0.293 29.496 29.700 0.147 0.000 0.750 82 E HN 0.455 nan 8.360 nan 0.000 0.458 83 C N -0.078 119.237 119.300 0.025 0.000 2.413 83 C HA -0.069 4.396 4.460 0.008 0.000 0.276 83 C C 2.680 177.705 174.990 0.058 0.000 1.236 83 C CA 0.835 59.869 59.018 0.027 0.000 1.735 83 C CB -1.106 26.694 27.740 0.100 0.000 2.031 83 C HN 0.501 nan 8.230 nan 0.000 0.474 84 L N -0.051 121.200 121.223 0.047 0.000 2.027 84 L HA -0.167 4.178 4.340 0.008 0.000 0.206 84 L C 2.704 179.659 176.870 0.142 0.000 1.074 84 L CA 2.124 57.062 54.840 0.163 0.000 0.745 84 L CB -0.632 41.454 42.059 0.046 0.000 0.898 84 L HN 0.486 nan 8.230 nan 0.000 0.433 85 H N -0.783 118.271 119.070 -0.026 0.000 2.319 85 H HA -0.191 4.370 4.556 0.008 0.000 0.299 85 H C 2.019 177.295 175.328 -0.087 0.000 1.092 85 H CA 2.448 58.454 56.048 -0.070 0.000 1.302 85 H CB -0.484 29.241 29.762 -0.061 0.000 1.373 85 H HN 0.285 nan 8.280 nan 0.000 0.497 86 T N 0.307 114.711 114.554 -0.249 0.000 2.684 86 T HA -0.240 4.115 4.350 0.008 0.000 0.267 86 T C 1.729 176.304 174.700 -0.208 0.000 1.036 86 T CA 1.649 63.574 62.100 -0.290 0.000 1.148 86 T CB -0.832 67.914 68.868 -0.202 0.000 0.863 86 T HN 0.647 nan 8.240 nan 0.000 0.436 87 Y N 3.041 123.235 120.300 -0.177 0.000 2.165 87 Y HA -0.192 4.362 4.550 0.008 0.000 0.286 87 Y C 2.539 178.324 175.900 -0.192 0.000 1.155 87 Y CA 1.430 59.421 58.100 -0.183 0.000 1.164 87 Y CB -1.001 37.359 38.460 -0.166 0.000 0.978 87 Y HN 0.270 nan 8.280 nan 0.000 0.513 88 S N 0.538 115.669 115.700 -0.948 0.000 2.402 88 S HA -0.149 4.325 4.470 0.008 0.000 0.229 88 S C 1.892 176.275 174.600 -0.361 0.000 1.021 88 S CA 1.309 59.004 58.200 -0.841 0.000 0.974 88 S CB -1.048 61.807 63.200 -0.576 0.000 0.800 88 S HN 0.581 nan 8.310 nan 0.000 0.484 89 L N 0.687 121.724 121.223 -0.310 0.000 2.027 89 L HA 0.017 4.362 4.340 0.008 0.000 0.206 89 L C 2.656 179.491 176.870 -0.058 0.000 1.074 89 L CA 1.288 56.023 54.840 -0.176 0.000 0.745 89 L CB -0.687 41.231 42.059 -0.235 0.000 0.898 89 L HN 0.284 nan 8.230 nan 0.000 0.433 90 I N -0.700 119.847 120.570 -0.038 0.000 2.163 90 I HA -0.363 3.812 4.170 0.008 0.000 0.243 90 I C 2.502 178.747 176.117 0.214 0.000 1.085 90 I CA 1.621 62.983 61.300 0.102 0.000 1.347 90 I CB -0.524 37.554 38.000 0.129 0.000 1.044 90 I HN 0.322 nan 8.210 nan 0.000 0.408 91 H N -0.628 118.439 119.070 -0.004 0.000 2.428 91 H HA -0.172 4.389 4.556 0.008 0.000 0.296 91 H C 1.792 177.105 175.328 -0.025 0.000 1.062 91 H CA 1.163 57.216 56.048 0.008 0.000 1.350 91 H CB 0.076 29.863 29.762 0.041 0.000 1.403 91 H HN 0.351 nan 8.280 nan 0.000 0.533 92 D N 0.486 120.928 120.400 0.070 0.000 2.144 92 D HA -0.141 4.504 4.640 0.008 0.000 0.199 92 D C 1.464 177.779 176.300 0.026 0.000 0.984 92 D CA 1.126 55.143 54.000 0.027 0.000 0.834 92 D CB 0.010 40.812 40.800 0.002 0.000 0.955 92 D HN 0.218 nan 8.370 nan 0.000 0.465 93 D N -0.389 120.041 120.400 0.050 0.000 2.317 93 D HA 0.014 4.659 4.640 0.008 0.000 0.211 93 D C 0.537 176.819 176.300 -0.030 0.000 0.966 93 D CA 0.020 54.069 54.000 0.081 0.000 0.876 93 D CB -0.040 40.864 40.800 0.173 0.000 0.927 93 D HN 0.319 nan 8.370 nan 0.000 0.519 94 L N 1.346 122.489 121.223 -0.133 0.000 2.554 94 L HA -0.070 4.275 4.340 0.008 0.000 0.293 94 L C -1.016 175.646 176.870 -0.347 0.000 1.252 94 L CA -0.842 53.782 54.840 -0.360 0.000 0.862 94 L CB 0.247 42.181 42.059 -0.209 0.000 1.113 94 L HN -0.146 nan 8.230 nan 0.000 0.510 95 P HA -0.183 nan 4.420 nan 0.000 0.216 95 P C 1.576 178.807 177.300 -0.114 0.000 1.153 95 P CA 1.443 64.418 63.100 -0.209 0.000 0.858 95 P CB -0.069 31.541 31.700 -0.151 0.000 0.789 96 C N -3.882 115.352 119.300 -0.110 0.000 2.448 96 C HA 0.139 4.604 4.460 0.008 0.000 0.280 96 C C 2.110 177.065 174.990 -0.059 0.000 1.398 96 C CA -0.071 58.905 59.018 -0.071 0.000 1.774 96 C CB -1.973 25.729 27.740 -0.063 0.000 1.888 96 C HN 0.099 nan 8.230 nan 0.000 0.519 97 M N 1.336 120.894 119.600 -0.071 0.000 2.109 97 M HA 0.247 4.732 4.480 0.008 0.000 0.187 97 M C 1.328 177.602 176.300 -0.043 0.000 1.503 97 M CA 1.016 56.289 55.300 -0.045 0.000 1.645 97 M CB 0.114 32.694 32.600 -0.033 0.000 0.970 97 M HN -0.073 nan 8.290 nan 0.000 0.772 98 D N 0.470 120.850 120.400 -0.033 0.000 2.355 98 D HA 0.027 4.672 4.640 0.008 0.000 0.218 98 D C -0.270 176.030 176.300 0.001 0.000 1.004 98 D CA 0.537 54.523 54.000 -0.023 0.000 0.880 98 D CB -0.444 40.353 40.800 -0.004 0.000 0.911 98 D HN 0.468 nan 8.370 nan 0.000 0.528 99 N N 0.247 118.937 118.700 -0.017 0.000 2.667 99 N HA -0.222 4.522 4.740 0.008 0.000 0.263 99 N C -1.092 174.480 175.510 0.104 0.000 1.038 99 N CA 0.658 53.715 53.050 0.013 0.000 0.749 99 N CB -0.915 37.576 38.487 0.007 0.000 0.892 99 N HN 0.165 nan 8.380 nan 0.000 0.546 100 A N 0.420 123.337 122.820 0.162 0.000 2.292 100 A HA 0.813 5.137 4.320 0.008 0.000 0.319 100 A C 1.143 178.834 177.584 0.178 0.000 1.206 100 A CA 0.024 52.154 52.037 0.156 0.000 0.835 100 A CB 1.179 20.253 19.000 0.124 0.000 1.164 100 A HN 0.683 nan 8.150 nan 0.000 0.505 101 A N 1.993 124.858 122.820 0.075 0.000 2.132 101 A HA 0.452 4.777 4.320 0.008 0.000 0.213 101 A C 0.369 177.927 177.584 -0.045 0.000 1.154 101 A CA 0.640 52.665 52.037 -0.020 0.000 0.753 101 A CB -0.140 18.850 19.000 -0.017 0.000 0.826 101 A HN 0.883 nan 8.150 nan 0.000 0.469 102 L N -0.675 120.547 121.223 -0.001 0.000 2.410 102 L HA 0.660 5.004 4.340 0.008 0.000 0.270 102 L C -0.495 176.387 176.870 0.020 0.000 0.983 102 L CA -0.398 54.439 54.840 -0.004 0.000 0.822 102 L CB 1.859 43.910 42.059 -0.013 0.000 1.285 102 L HN 0.254 nan 8.230 nan 0.000 0.409 103 R N 3.425 123.940 120.500 0.026 0.000 2.584 103 R HA 0.557 4.902 4.340 0.008 0.000 0.276 103 R C -0.626 175.707 176.300 0.055 0.000 1.046 103 R CA -0.660 55.461 56.100 0.035 0.000 0.906 103 R CB 1.437 31.756 30.300 0.032 0.000 1.215 103 R HN 0.660 nan 8.270 nan 0.000 0.449 104 R N 2.712 123.243 120.500 0.051 0.000 3.422 104 R HA -0.256 4.089 4.340 0.008 0.000 0.267 104 R C -0.610 175.759 176.300 0.115 0.000 1.074 104 R CA 1.031 57.178 56.100 0.080 0.000 0.718 104 R CB -2.010 28.336 30.300 0.078 0.000 1.157 104 R HN 1.045 nan 8.270 nan 0.000 0.440 105 N N -1.748 116.954 118.700 0.003 0.000 2.714 105 N HA -0.230 4.514 4.740 0.008 0.000 0.250 105 N C -0.595 174.705 175.510 -0.351 0.000 1.117 105 N CA 1.660 54.626 53.050 -0.140 0.000 0.719 105 N CB -0.574 37.811 38.487 -0.170 0.000 1.081 105 N HN 0.633 nan 8.380 nan 0.000 0.557 106 H N -2.206 116.842 119.070 -0.037 0.000 2.980 106 H HA 0.476 5.036 4.556 0.007 0.000 0.367 106 H C -2.601 172.688 175.328 -0.064 0.000 1.206 106 H CA -1.757 54.261 56.048 -0.050 0.000 1.126 106 H CB 1.628 31.362 29.762 -0.047 0.000 1.838 106 H HN -0.188 nan 8.280 nan 0.000 0.552 107 P HA 0.054 nan 4.420 nan 0.000 0.271 107 P C -0.310 176.950 177.300 -0.066 0.000 1.218 107 P CA -0.440 62.628 63.100 -0.053 0.000 0.780 107 P CB 0.513 32.147 31.700 -0.109 0.000 0.901 108 T N -0.299 114.181 114.554 -0.124 0.000 2.860 108 T HA 0.185 4.539 4.350 0.008 0.000 0.299 108 T C 1.456 176.054 174.700 -0.170 0.000 1.045 108 T CA -0.546 61.480 62.100 -0.123 0.000 1.071 108 T CB 0.080 68.866 68.868 -0.138 0.000 0.985 108 T HN 0.174 nan 8.240 nan 0.000 0.537 109 L N 1.088 122.317 121.223 0.009 0.000 2.131 109 L HA -0.086 4.259 4.340 0.008 0.000 0.210 109 L C 2.706 179.670 176.870 0.156 0.000 1.092 109 L CA 1.805 56.740 54.840 0.158 0.000 0.759 109 L CB -0.840 41.371 42.059 0.253 0.000 0.903 109 L HN 0.945 nan 8.230 nan 0.000 0.435 110 H N -1.811 117.329 119.070 0.117 0.000 2.470 110 H HA 0.136 4.696 4.556 0.008 0.000 0.289 110 H C 2.098 177.458 175.328 0.053 0.000 1.033 110 H CA 0.803 56.910 56.048 0.098 0.000 1.331 110 H CB -0.190 29.615 29.762 0.072 0.000 1.414 110 H HN 0.184 nan 8.280 nan 0.000 0.545 111 A N 1.321 123.806 122.820 -0.558 0.000 1.898 111 A HA -0.075 4.250 4.320 0.008 0.000 0.214 111 A C 2.296 179.752 177.584 -0.213 0.000 1.183 111 A CA 1.403 53.249 52.037 -0.319 0.000 0.622 111 A CB -0.444 18.336 19.000 -0.366 0.000 0.824 111 A HN 0.418 nan 8.150 nan 0.000 0.444 112 K N -2.267 117.962 120.400 -0.285 0.000 2.076 112 K HA -0.046 4.278 4.320 0.008 0.000 0.204 112 K C 1.213 177.492 176.600 -0.536 0.000 1.051 112 K CA 1.200 57.218 56.287 -0.447 0.000 0.949 112 K CB -0.137 31.985 32.500 -0.630 0.000 0.726 112 K HN 0.533 nan 8.250 nan 0.000 0.443 113 Y N 0.381 120.629 120.300 -0.086 0.000 2.781 113 Y HA 0.174 4.729 4.550 0.007 0.000 0.182 113 Y C 0.427 176.352 175.900 0.042 0.000 0.949 113 Y CA 0.005 58.072 58.100 -0.056 0.000 1.525 113 Y CB 0.084 38.505 38.460 -0.064 0.000 1.138 113 Y HN 0.150 nan 8.280 nan 0.000 0.454 114 D N -1.186 119.400 120.400 0.311 0.000 2.665 114 D HA 0.105 4.749 4.640 0.008 0.000 0.287 114 D C 0.216 176.655 176.300 0.231 0.000 1.266 114 D CA -0.450 53.683 54.000 0.222 0.000 0.830 114 D CB 1.461 42.376 40.800 0.192 0.000 1.356 114 D HN 0.302 nan 8.370 nan 0.000 0.437 115 E N -0.246 120.064 120.200 0.183 0.000 2.058 115 E HA -0.150 4.205 4.350 0.008 0.000 0.194 115 E C 1.446 178.119 176.600 0.122 0.000 0.997 115 E CA 2.090 58.577 56.400 0.146 0.000 0.801 115 E CB 0.025 29.771 29.700 0.077 0.000 0.746 115 E HN 0.526 nan 8.360 nan 0.000 0.450 116 T N -0.148 114.475 114.554 0.114 0.000 2.720 116 T HA -0.154 4.201 4.350 0.008 0.000 0.268 116 T C 1.893 176.668 174.700 0.125 0.000 1.037 116 T CA 1.683 63.843 62.100 0.100 0.000 1.144 116 T CB -0.449 68.473 68.868 0.090 0.000 0.864 116 T HN 0.212 nan 8.240 nan 0.000 0.444 117 T N 1.820 116.474 114.554 0.167 0.000 2.720 117 T HA -0.065 4.289 4.350 0.008 0.000 0.268 117 T C 2.344 177.151 174.700 0.178 0.000 1.037 117 T CA 1.240 63.445 62.100 0.175 0.000 1.144 117 T CB -0.545 68.472 68.868 0.249 0.000 0.864 117 T HN 0.447 nan 8.240 nan 0.000 0.444 118 A N 0.972 123.920 122.820 0.213 0.000 1.858 118 A HA -0.071 4.254 4.320 0.008 0.000 0.216 118 A C 2.591 180.323 177.584 0.246 0.000 1.190 118 A CA 1.639 53.817 52.037 0.235 0.000 0.617 118 A CB -1.152 18.009 19.000 0.267 0.000 0.827 118 A HN 0.334 nan 8.150 nan 0.000 0.443 119 V N 0.203 120.215 119.914 0.164 0.000 2.252 119 V HA -0.304 3.820 4.120 0.008 0.000 0.249 119 V C 2.595 178.876 176.094 0.311 0.000 1.056 119 V CA 2.215 64.603 62.300 0.147 0.000 1.022 119 V CB -0.853 30.970 31.823 0.001 0.000 0.641 119 V HN 0.568 nan 8.190 nan 0.000 0.445 120 L N -1.041 120.293 121.223 0.185 0.000 2.141 120 L HA -0.135 4.209 4.340 0.008 0.000 0.209 120 L C 2.302 179.264 176.870 0.153 0.000 1.094 120 L CA 1.421 56.346 54.840 0.143 0.000 0.763 120 L CB -0.391 41.712 42.059 0.074 0.000 0.908 120 L HN 0.293 nan 8.230 nan 0.000 0.437 121 I N -0.529 120.147 120.570 0.178 0.000 2.353 121 I HA -0.142 4.033 4.170 0.008 0.000 0.248 121 I C 2.623 178.852 176.117 0.187 0.000 1.119 121 I CA 1.078 62.495 61.300 0.194 0.000 1.417 121 I CB -0.718 37.382 38.000 0.166 0.000 1.078 121 I HN 0.231 nan 8.210 nan 0.000 0.421 122 G N 1.017 109.946 108.800 0.216 0.000 2.553 122 G HA2 -0.316 3.649 3.960 0.008 0.000 0.218 122 G HA3 -0.316 3.649 3.960 0.008 0.000 0.218 122 G C 1.236 176.111 174.900 -0.041 0.000 1.195 122 G CA 1.358 46.507 45.100 0.082 0.000 0.779 122 G HN 0.283 nan 8.290 nan 0.000 0.577 123 D N 1.010 121.449 120.400 0.064 0.000 2.133 123 D HA -0.103 4.542 4.640 0.008 0.000 0.195 123 D C 2.786 179.077 176.300 -0.015 0.000 0.997 123 D CA 1.449 55.442 54.000 -0.012 0.000 0.840 123 D CB -0.592 40.265 40.800 0.096 0.000 0.947 123 D HN 0.346 nan 8.370 nan 0.000 0.452 124 A N 0.329 123.204 122.820 0.091 0.000 1.930 124 A HA -0.083 4.242 4.320 0.008 0.000 0.217 124 A C 2.383 180.150 177.584 0.305 0.000 1.175 124 A CA 0.827 52.965 52.037 0.168 0.000 0.627 124 A CB -0.653 18.463 19.000 0.195 0.000 0.815 124 A HN 0.211 nan 8.150 nan 0.000 0.443 125 L N -0.706 120.665 121.223 0.247 0.000 2.156 125 L HA -0.129 4.216 4.340 0.008 0.000 0.208 125 L C 2.374 179.285 176.870 0.068 0.000 1.095 125 L CA 1.180 56.148 54.840 0.212 0.000 0.770 125 L CB -0.551 41.557 42.059 0.082 0.000 0.914 125 L HN 0.602 nan 8.230 nan 0.000 0.439 126 N N -0.428 118.131 118.700 -0.235 0.000 2.007 126 N HA -0.230 4.515 4.740 0.008 0.000 0.197 126 N C 1.613 177.090 175.510 -0.055 0.000 1.050 126 N CA 2.227 54.992 53.050 -0.474 0.000 0.856 126 N CB 0.071 37.994 38.487 -0.940 0.000 1.050 126 N HN 0.152 nan 8.380 nan 0.000 0.423 127 T N -0.768 113.820 114.554 0.057 0.000 2.788 127 T HA -0.186 4.169 4.350 0.008 0.000 0.268 127 T C 1.499 176.345 174.700 0.244 0.000 1.044 127 T CA 1.087 63.310 62.100 0.205 0.000 1.139 127 T CB -0.499 68.450 68.868 0.136 0.000 0.867 127 T HN 0.389 nan 8.240 nan 0.000 0.454 128 Y N 1.604 121.963 120.300 0.098 0.000 2.352 128 Y HA -0.145 4.409 4.550 0.007 0.000 0.292 128 Y C 2.598 178.519 175.900 0.034 0.000 1.136 128 Y CA 0.716 58.896 58.100 0.133 0.000 1.227 128 Y CB -0.099 38.554 38.460 0.323 0.000 0.991 128 Y HN 0.132 nan 8.280 nan 0.000 0.545 129 S N 0.416 116.046 115.700 -0.116 0.000 2.365 129 S HA -0.237 4.237 4.470 0.008 0.000 0.225 129 S C 1.456 175.768 174.600 -0.480 0.000 1.039 129 S CA 1.994 59.947 58.200 -0.412 0.000 1.033 129 S CB -0.705 62.071 63.200 -0.708 0.000 0.887 129 S HN 0.492 nan 8.310 nan 0.000 0.447 130 F N 1.378 121.302 119.950 -0.042 0.000 2.456 130 F HA 0.131 4.663 4.527 0.008 0.000 0.298 130 F C 2.352 178.115 175.800 -0.062 0.000 1.104 130 F CA 0.425 58.399 58.000 -0.043 0.000 1.435 130 F CB -0.458 38.531 39.000 -0.019 0.000 1.078 130 F HN 0.248 nan 8.300 nan 0.000 0.546 131 E N 0.932 121.150 120.200 0.030 0.000 2.046 131 E HA -0.153 4.201 4.350 0.008 0.000 0.190 131 E C 2.173 178.689 176.600 -0.141 0.000 0.982 131 E CA 0.936 57.314 56.400 -0.036 0.000 0.800 131 E CB -0.192 29.504 29.700 -0.007 0.000 0.756 131 E HN 0.386 nan 8.360 nan 0.000 0.449 132 L N 0.402 121.434 121.223 -0.319 0.000 2.012 132 L HA -0.205 4.140 4.340 0.008 0.000 0.210 132 L C 2.568 179.367 176.870 -0.119 0.000 1.073 132 L CA 0.553 55.235 54.840 -0.263 0.000 0.748 132 L CB -0.388 41.464 42.059 -0.345 0.000 0.891 132 L HN 0.285 nan 8.230 nan 0.000 0.431 133 L N -0.076 121.082 121.223 -0.109 0.000 2.012 133 L HA -0.222 4.123 4.340 0.008 0.000 0.210 133 L C 2.884 179.751 176.870 -0.004 0.000 1.073 133 L CA 2.304 57.114 54.840 -0.049 0.000 0.748 133 L CB -0.867 41.183 42.059 -0.015 0.000 0.891 133 L HN 0.421 nan 8.230 nan 0.000 0.431 134 S N -1.699 114.014 115.700 0.020 0.000 2.474 134 S HA -0.092 4.383 4.470 0.008 0.000 0.235 134 S C 1.498 176.104 174.600 0.010 0.000 0.997 134 S CA 0.939 59.155 58.200 0.027 0.000 0.949 134 S CB -0.552 62.674 63.200 0.044 0.000 0.766 134 S HN 0.548 nan 8.310 nan 0.000 0.517 135 N N 1.632 120.330 118.700 -0.002 0.000 2.280 135 N HA 0.293 5.038 4.740 0.008 0.000 0.192 135 N C 0.088 175.597 175.510 -0.001 0.000 1.109 135 N CA 0.378 53.431 53.050 0.004 0.000 0.855 135 N CB 0.486 38.980 38.487 0.013 0.000 0.974 135 N HN 0.517 nan 8.380 nan 0.000 0.482 136 A N 1.097 123.908 122.820 -0.015 0.000 2.409 136 A HA 0.297 4.622 4.320 0.008 0.000 0.267 136 A C 0.586 178.140 177.584 -0.050 0.000 1.127 136 A CA -0.247 51.768 52.037 -0.036 0.000 0.795 136 A CB 0.012 18.987 19.000 -0.042 0.000 1.061 136 A HN 0.251 nan 8.150 nan 0.000 0.502 137 L N 4.364 125.542 121.223 -0.075 0.000 2.583 137 L HA 0.203 4.548 4.340 0.008 0.000 0.239 137 L C -0.256 176.550 176.870 -0.107 0.000 1.347 137 L CA 0.100 54.895 54.840 -0.074 0.000 1.246 137 L CB -1.181 40.838 42.059 -0.067 0.000 1.496 137 L HN 0.591 nan 8.230 nan 0.000 0.413 138 L N -0.476 120.695 121.223 -0.088 0.000 2.347 138 L HA 0.413 4.758 4.340 0.008 0.000 0.268 138 L C 0.626 177.468 176.870 -0.047 0.000 1.019 138 L CA -1.062 53.732 54.840 -0.077 0.000 0.806 138 L CB 1.095 43.120 42.059 -0.056 0.000 1.339 138 L HN 0.262 nan 8.230 nan 0.000 0.463 139 E N -0.042 120.132 120.200 -0.043 0.000 2.442 139 E HA -0.037 4.317 4.350 0.008 0.000 0.262 139 E C 0.792 177.363 176.600 -0.048 0.000 1.004 139 E CA -0.009 56.380 56.400 -0.019 0.000 0.928 139 E CB 0.635 30.342 29.700 0.010 0.000 0.937 139 E HN 0.540 nan 8.360 nan 0.000 0.446 140 S N 2.482 118.200 115.700 0.030 0.000 2.383 140 S HA -0.246 4.229 4.470 0.008 0.000 0.229 140 S C 1.789 176.415 174.600 0.043 0.000 1.030 140 S CA 1.564 59.787 58.200 0.038 0.000 1.002 140 S CB -0.440 62.798 63.200 0.064 0.000 0.829 140 S HN 0.700 nan 8.310 nan 0.000 0.467 141 H N 1.282 120.366 119.070 0.024 0.000 2.428 141 H HA 0.178 4.739 4.556 0.008 0.000 0.296 141 H C 1.956 177.307 175.328 0.039 0.000 1.062 141 H CA 1.024 57.087 56.048 0.026 0.000 1.350 141 H CB -0.625 29.149 29.762 0.019 0.000 1.403 141 H HN 0.402 nan 8.280 nan 0.000 0.533 142 I N 1.176 121.399 120.570 -0.578 0.000 2.142 142 I HA -0.252 3.923 4.170 0.008 0.000 0.240 142 I C 2.522 178.591 176.117 -0.081 0.000 1.078 142 I CA 0.819 61.934 61.300 -0.308 0.000 1.343 142 I CB -0.210 37.620 38.000 -0.283 0.000 1.046 142 I HN 0.134 nan 8.210 nan 0.000 0.405 143 I N 0.416 120.951 120.570 -0.057 0.000 2.151 143 I HA -0.248 3.927 4.170 0.008 0.000 0.243 143 I C 2.678 178.813 176.117 0.029 0.000 1.080 143 I CA 1.575 62.876 61.300 0.001 0.000 1.339 143 I CB -1.264 36.736 38.000 0.001 0.000 1.039 143 I HN 0.085 nan 8.210 nan 0.000 0.409 144 V N 0.645 120.576 119.914 0.029 0.000 2.332 144 V HA -0.231 3.893 4.120 0.008 0.000 0.248 144 V C 2.635 178.763 176.094 0.057 0.000 1.055 144 V CA 1.639 63.967 62.300 0.047 0.000 1.038 144 V CB -0.556 31.299 31.823 0.054 0.000 0.651 144 V HN 0.383 nan 8.190 nan 0.000 0.450 145 E N 0.025 120.260 120.200 0.058 0.000 2.051 145 E HA -0.170 4.185 4.350 0.008 0.000 0.192 145 E C 2.241 178.899 176.600 0.096 0.000 0.991 145 E CA 1.262 57.709 56.400 0.078 0.000 0.799 145 E CB -0.274 29.474 29.700 0.081 0.000 0.748 145 E HN 0.534 nan 8.360 nan 0.000 0.449 146 L N 0.427 121.701 121.223 0.086 0.000 2.042 146 L HA -0.194 4.150 4.340 0.008 0.000 0.210 146 L C 2.538 179.474 176.870 0.111 0.000 1.076 146 L CA 0.951 55.846 54.840 0.092 0.000 0.749 146 L CB -0.388 41.713 42.059 0.070 0.000 0.893 146 L HN 0.114 nan 8.230 nan 0.000 0.432 147 I N -0.577 120.068 120.570 0.124 0.000 2.315 147 I HA -0.259 3.915 4.170 0.008 0.000 0.248 147 I C 2.540 178.747 176.117 0.149 0.000 1.117 147 I CA 1.142 62.558 61.300 0.194 0.000 1.404 147 I CB -0.265 37.832 38.000 0.161 0.000 1.071 147 I HN 0.175 nan 8.210 nan 0.000 0.419 148 K N 0.921 121.378 120.400 0.096 0.000 2.044 148 K HA -0.192 4.132 4.320 0.008 0.000 0.210 148 K C 2.090 178.751 176.600 0.102 0.000 1.049 148 K CA 1.674 58.008 56.287 0.078 0.000 0.927 148 K CB -0.230 32.313 32.500 0.072 0.000 0.713 148 K HN 0.257 nan 8.250 nan 0.000 0.443 149 I N 0.536 121.178 120.570 0.119 0.000 2.163 149 I HA -0.281 3.894 4.170 0.008 0.000 0.240 149 I C 2.320 178.499 176.117 0.104 0.000 1.081 149 I CA 0.712 62.078 61.300 0.111 0.000 1.353 149 I CB -0.203 37.864 38.000 0.111 0.000 1.054 149 I HN 0.109 nan 8.210 nan 0.000 0.407 150 L N 0.719 122.022 121.223 0.132 0.000 2.017 150 L HA -0.223 4.122 4.340 0.008 0.000 0.208 150 L C 2.801 179.826 176.870 0.259 0.000 1.073 150 L CA 2.335 57.265 54.840 0.149 0.000 0.745 150 L CB -0.708 41.416 42.059 0.110 0.000 0.894 150 L HN 0.392 nan 8.230 nan 0.000 0.432 151 S N -0.627 115.280 115.700 0.345 0.000 2.368 151 S HA -0.134 4.341 4.470 0.008 0.000 0.224 151 S C 2.146 176.827 174.600 0.135 0.000 1.029 151 S CA 0.870 59.219 58.200 0.249 0.000 0.988 151 S CB -1.148 62.021 63.200 -0.051 0.000 0.838 151 S HN 0.497 nan 8.310 nan 0.000 0.462 152 A N 3.102 125.981 122.820 0.099 0.000 1.883 152 A HA -0.130 4.194 4.320 0.008 0.000 0.217 152 A C 2.220 179.850 177.584 0.076 0.000 1.186 152 A CA 1.708 53.791 52.037 0.076 0.000 0.624 152 A CB -0.842 18.199 19.000 0.068 0.000 0.822 152 A HN 0.604 nan 8.150 nan 0.000 0.444 153 N N -0.470 118.272 118.700 0.070 0.000 2.300 153 N HA -0.071 4.674 4.740 0.008 0.000 0.179 153 N C 1.734 177.280 175.510 0.060 0.000 1.016 153 N CA 1.217 54.289 53.050 0.037 0.000 0.876 153 N CB -0.311 38.176 38.487 0.000 0.000 0.979 153 N HN 0.488 nan 8.380 nan 0.000 0.432 154 G N 0.029 108.895 108.800 0.110 0.000 2.712 154 G HA2 0.126 4.091 3.960 0.008 0.000 0.212 154 G HA3 0.126 4.091 3.960 0.008 0.000 0.212 154 G C 0.866 175.873 174.900 0.179 0.000 1.142 154 G CA 0.413 45.602 45.100 0.148 0.000 0.789 154 G HN 0.320 nan 8.290 nan 0.000 0.535 155 G N 0.335 109.228 108.800 0.155 0.000 2.630 155 G HA2 0.327 4.292 3.960 0.008 0.000 0.223 155 G HA3 0.327 4.292 3.960 0.008 0.000 0.223 155 G C 1.003 175.978 174.900 0.125 0.000 1.434 155 G CA -0.097 45.089 45.100 0.144 0.000 1.057 155 G HN 0.033 nan 8.290 nan 0.000 0.570 156 I N -0.211 120.422 120.570 0.105 0.000 2.361 156 I HA -0.067 4.108 4.170 0.008 0.000 0.251 156 I C 2.429 178.610 176.117 0.107 0.000 1.133 156 I CA 1.625 62.983 61.300 0.097 0.000 1.413 156 I CB -0.051 37.993 38.000 0.075 0.000 1.073 156 I HN 0.403 nan 8.210 nan 0.000 0.424 157 K N -0.352 120.113 120.400 0.109 0.000 2.365 157 K HA 0.168 4.492 4.320 0.008 0.000 0.197 157 K C 1.560 178.274 176.600 0.190 0.000 1.042 157 K CA 0.727 57.095 56.287 0.135 0.000 0.987 157 K CB 0.055 32.620 32.500 0.109 0.000 0.779 157 K HN 0.506 nan 8.250 nan 0.000 0.484 158 G N 0.850 109.737 108.800 0.144 0.000 2.727 158 G HA2 -0.025 3.939 3.960 0.008 0.000 0.212 158 G HA3 -0.025 3.939 3.960 0.008 0.000 0.212 158 G C 1.040 176.020 174.900 0.134 0.000 2.076 158 G CA -0.236 44.930 45.100 0.110 0.000 0.744 158 G HN -0.034 nan 8.290 nan 0.000 0.775 159 M N -0.066 119.589 119.600 0.092 0.000 2.108 159 M HA 0.017 4.501 4.480 0.008 0.000 0.261 159 M C 2.536 178.900 176.300 0.106 0.000 1.066 159 M CA 1.530 56.882 55.300 0.087 0.000 1.107 159 M CB -0.290 32.352 32.600 0.068 0.000 1.356 159 M HN 0.298 nan 8.290 nan 0.000 0.406 160 I N 0.122 120.764 120.570 0.120 0.000 2.315 160 I HA -0.287 3.888 4.170 0.008 0.000 0.248 160 I C 2.214 178.399 176.117 0.114 0.000 1.117 160 I CA 0.554 61.926 61.300 0.121 0.000 1.404 160 I CB -0.391 37.691 38.000 0.137 0.000 1.071 160 I HN 0.330 nan 8.210 nan 0.000 0.419 161 L N 1.070 122.363 121.223 0.118 0.000 2.013 161 L HA -0.156 4.188 4.340 0.008 0.000 0.212 161 L C 2.364 179.300 176.870 0.110 0.000 1.073 161 L CA 2.364 57.266 54.840 0.102 0.000 0.753 161 L CB -1.344 40.764 42.059 0.081 0.000 0.890 161 L HN 0.234 nan 8.230 nan 0.000 0.432 162 G N -1.644 107.235 108.800 0.132 0.000 2.422 162 G HA2 -0.252 3.713 3.960 0.008 0.000 0.218 162 G HA3 -0.252 3.713 3.960 0.008 0.000 0.218 162 G C 1.457 176.446 174.900 0.148 0.000 1.146 162 G CA 0.574 45.766 45.100 0.153 0.000 0.769 162 G HN 0.452 nan 8.290 nan 0.000 0.547 163 Q N 0.294 120.166 119.800 0.121 0.000 2.083 163 Q HA 0.046 4.390 4.340 0.008 0.000 0.198 163 Q C 3.005 179.074 176.000 0.113 0.000 0.969 163 Q CA 1.315 57.181 55.803 0.105 0.000 0.838 163 Q CB -0.515 28.272 28.738 0.081 0.000 0.900 163 Q HN 0.451 nan 8.270 nan 0.000 0.436 164 A N 0.688 123.577 122.820 0.114 0.000 1.930 164 A HA -0.109 4.216 4.320 0.008 0.000 0.217 164 A C 2.230 179.904 177.584 0.151 0.000 1.175 164 A CA 0.901 53.002 52.037 0.108 0.000 0.627 164 A CB -0.613 18.435 19.000 0.079 0.000 0.815 164 A HN 0.289 nan 8.150 nan 0.000 0.443 165 L N -0.716 120.628 121.223 0.201 0.000 2.056 165 L HA -0.161 4.184 4.340 0.008 0.000 0.207 165 L C 2.318 179.401 176.870 0.354 0.000 1.078 165 L CA 1.495 56.538 54.840 0.338 0.000 0.749 165 L CB -0.439 41.817 42.059 0.329 0.000 0.901 165 L HN 0.318 nan 8.230 nan 0.000 0.433 166 D N -0.679 119.865 120.400 0.239 0.000 2.178 166 D HA -0.153 4.492 4.640 0.008 0.000 0.202 166 D C 2.114 178.500 176.300 0.144 0.000 0.974 166 D CA 1.021 55.140 54.000 0.197 0.000 0.841 166 D CB 0.100 40.993 40.800 0.156 0.000 0.953 166 D HN 0.328 nan 8.370 nan 0.000 0.478 167 C N -0.620 118.752 119.300 0.120 0.000 2.504 167 C HA 0.043 4.507 4.460 0.008 0.000 0.279 167 C C 2.327 177.335 174.990 0.030 0.000 1.358 167 C CA -0.283 58.771 59.018 0.061 0.000 1.747 167 C CB -1.150 26.621 27.740 0.052 0.000 2.037 167 C HN 0.367 nan 8.230 nan 0.000 0.503 168 Y N 0.266 120.507 120.300 -0.098 0.000 2.263 168 Y HA 0.065 4.620 4.550 0.008 0.000 0.292 168 Y C 1.171 176.819 175.900 -0.421 0.000 1.130 168 Y CA 1.439 59.353 58.100 -0.309 0.000 1.179 168 Y CB -0.114 38.060 38.460 -0.478 0.000 0.998 168 Y HN 0.292 nan 8.280 nan 0.000 0.532 169 F N 0.965 120.966 119.950 0.085 0.000 2.916 169 F HA 0.193 4.725 4.527 0.008 0.000 0.294 169 F C 1.507 177.295 175.800 -0.020 0.000 1.189 169 F CA -0.288 57.718 58.000 0.011 0.000 1.369 169 F CB -0.455 38.593 39.000 0.080 0.000 0.961 169 F HN 0.207 nan 8.300 nan 0.000 0.508 170 E N -1.075 119.153 120.200 0.047 0.000 2.285 170 E HA -0.135 4.219 4.350 0.008 0.000 0.194 170 E C 0.871 177.472 176.600 0.003 0.000 0.997 170 E CA 1.280 57.692 56.400 0.021 0.000 0.845 170 E CB -0.240 29.446 29.700 -0.022 0.000 0.782 170 E HN 0.451 nan 8.360 nan 0.000 0.491 171 N N 0.169 118.858 118.700 -0.019 0.000 2.402 171 N HA 0.007 4.752 4.740 0.008 0.000 0.174 171 N C -0.344 175.173 175.510 0.011 0.000 1.027 171 N CA 0.905 53.943 53.050 -0.020 0.000 0.891 171 N CB 0.589 39.041 38.487 -0.058 0.000 1.016 171 N HN -0.007 nan 8.380 nan 0.000 0.439 172 T N 2.976 117.564 114.554 0.057 0.000 2.743 172 T HA 0.265 4.620 4.350 0.008 0.000 0.293 172 T C -2.640 172.090 174.700 0.051 0.000 0.945 172 T CA -1.528 60.617 62.100 0.075 0.000 1.030 172 T CB 1.592 70.562 68.868 0.170 0.000 0.912 172 T HN -0.013 nan 8.240 nan 0.000 0.483 173 P HA 0.267 nan 4.420 nan 0.000 0.271 173 P C -0.643 176.614 177.300 -0.071 0.000 1.220 173 P CA -0.310 62.770 63.100 -0.033 0.000 0.768 173 P CB 0.724 32.400 31.700 -0.039 0.000 0.848 174 L N 2.751 123.907 121.223 -0.112 0.000 2.332 174 L HA 0.419 4.764 4.340 0.008 0.000 0.269 174 L C 1.198 177.960 176.870 -0.181 0.000 1.016 174 L CA -1.083 53.657 54.840 -0.168 0.000 0.809 174 L CB 0.922 42.857 42.059 -0.206 0.000 1.280 174 L HN 0.366 nan 8.230 nan 0.000 0.447 175 N N 0.042 118.633 118.700 -0.182 0.000 2.364 175 N HA 0.141 4.886 4.740 0.008 0.000 0.264 175 N C 0.537 175.917 175.510 -0.216 0.000 1.263 175 N CA -0.665 52.280 53.050 -0.175 0.000 0.959 175 N CB 0.503 38.908 38.487 -0.136 0.000 1.204 175 N HN 0.523 nan 8.380 nan 0.000 0.550 176 L N -0.746 120.354 121.223 -0.204 0.000 2.042 176 L HA -0.103 4.242 4.340 0.008 0.000 0.210 176 L C 2.093 178.887 176.870 -0.126 0.000 1.076 176 L CA 1.792 56.498 54.840 -0.224 0.000 0.749 176 L CB -0.982 40.977 42.059 -0.166 0.000 0.893 176 L HN 0.846 nan 8.230 nan 0.000 0.432 177 E N -1.009 119.143 120.200 -0.080 0.000 2.077 177 E HA -0.269 4.086 4.350 0.008 0.000 0.193 177 E C 2.090 178.680 176.600 -0.016 0.000 0.989 177 E CA 1.506 57.891 56.400 -0.025 0.000 0.800 177 E CB -0.064 29.612 29.700 -0.041 0.000 0.746 177 E HN 0.693 nan 8.360 nan 0.000 0.452 178 Q N 0.008 119.753 119.800 -0.092 0.000 2.079 178 Q HA -0.146 4.199 4.340 0.008 0.000 0.200 178 Q C 2.293 178.270 176.000 -0.039 0.000 0.974 178 Q CA 0.994 56.736 55.803 -0.102 0.000 0.840 178 Q CB -0.041 28.574 28.738 -0.205 0.000 0.898 178 Q HN 0.222 nan 8.270 nan 0.000 0.430 179 L N 0.191 121.325 121.223 -0.149 0.000 2.093 179 L HA -0.114 4.230 4.340 0.008 0.000 0.208 179 L C 2.059 178.835 176.870 -0.157 0.000 1.085 179 L CA 1.780 56.462 54.840 -0.262 0.000 0.755 179 L CB -0.565 41.162 42.059 -0.553 0.000 0.904 179 L HN 0.110 nan 8.230 nan 0.000 0.435 180 T N -0.784 113.785 114.554 0.025 0.000 2.746 180 T HA -0.216 4.139 4.350 0.008 0.000 0.267 180 T C 1.655 176.504 174.700 0.248 0.000 1.039 180 T CA 1.819 64.048 62.100 0.216 0.000 1.142 180 T CB -0.534 68.477 68.868 0.237 0.000 0.866 180 T HN 0.370 nan 8.240 nan 0.000 0.444 181 F N 1.266 121.272 119.950 0.094 0.000 2.126 181 F HA -0.044 4.488 4.527 0.008 0.000 0.299 181 F C 2.034 177.962 175.800 0.213 0.000 1.096 181 F CA 0.936 59.024 58.000 0.146 0.000 1.255 181 F CB -0.317 38.704 39.000 0.036 0.000 0.997 181 F HN 0.044 nan 8.300 nan 0.000 0.479 182 L N -0.475 120.920 121.223 0.286 0.000 1.994 182 L HA -0.284 4.061 4.340 0.008 0.000 0.208 182 L C 2.513 179.580 176.870 0.328 0.000 1.071 182 L CA 1.715 56.710 54.840 0.257 0.000 0.745 182 L CB -0.742 41.459 42.059 0.236 0.000 0.892 182 L HN 0.101 nan 8.230 nan 0.000 0.431 183 H N -0.235 118.944 119.070 0.182 0.000 2.423 183 H HA -0.120 4.441 4.556 0.008 0.000 0.297 183 H C 2.192 177.582 175.328 0.104 0.000 1.075 183 H CA 1.367 57.517 56.048 0.171 0.000 1.342 183 H CB -0.064 29.845 29.762 0.244 0.000 1.395 183 H HN 0.474 nan 8.280 nan 0.000 0.530 184 E N -0.647 119.673 120.200 0.201 0.000 2.150 184 E HA -0.149 4.205 4.350 0.008 0.000 0.193 184 E C 1.559 178.084 176.600 -0.125 0.000 0.985 184 E CA 0.898 57.308 56.400 0.016 0.000 0.814 184 E CB 0.093 29.772 29.700 -0.035 0.000 0.752 184 E HN 0.614 nan 8.360 nan 0.000 0.466 185 H N -0.142 118.851 119.070 -0.130 0.000 2.399 185 H HA 0.067 4.628 4.556 0.008 0.000 0.300 185 H C 1.901 177.211 175.328 -0.029 0.000 1.048 185 H CA 0.986 56.957 56.048 -0.128 0.000 1.370 185 H CB 0.140 29.769 29.762 -0.222 0.000 1.428 185 H HN -0.096 nan 8.280 nan 0.000 0.534 186 K N -0.233 120.253 120.400 0.143 0.000 2.032 186 K HA -0.122 4.203 4.320 0.008 0.000 0.209 186 K C 1.074 177.710 176.600 0.060 0.000 1.048 186 K CA 2.093 58.444 56.287 0.107 0.000 0.927 186 K CB 0.171 32.747 32.500 0.127 0.000 0.712 186 K HN 0.266 nan 8.250 nan 0.000 0.441 187 T N -1.111 113.473 114.554 0.049 0.000 3.098 187 T HA 0.199 4.554 4.350 0.008 0.000 0.246 187 T C 1.627 176.308 174.700 -0.031 0.000 0.983 187 T CA 0.346 62.465 62.100 0.032 0.000 1.094 187 T CB 0.218 69.138 68.868 0.086 0.000 1.035 187 T HN 0.242 nan 8.240 nan 0.000 0.456 188 A N 1.590 124.387 122.820 -0.037 0.000 1.968 188 A HA 0.062 4.386 4.320 0.008 0.000 0.217 188 A C 2.152 179.648 177.584 -0.146 0.000 1.169 188 A CA 1.449 53.429 52.037 -0.095 0.000 0.638 188 A CB -0.347 18.603 19.000 -0.084 0.000 0.812 188 A HN 0.252 nan 8.150 nan 0.000 0.446 189 K N -0.551 119.760 120.400 -0.149 0.000 2.032 189 K HA -0.100 4.224 4.320 0.008 0.000 0.209 189 K C 1.756 178.281 176.600 -0.125 0.000 1.048 189 K CA 1.374 57.566 56.287 -0.159 0.000 0.927 189 K CB -0.467 31.934 32.500 -0.165 0.000 0.712 189 K HN 0.364 nan 8.250 nan 0.000 0.441 190 L N 0.562 121.723 121.223 -0.104 0.000 2.093 190 L HA -0.023 4.322 4.340 0.008 0.000 0.208 190 L C 1.828 178.593 176.870 -0.175 0.000 1.085 190 L CA 1.414 56.189 54.840 -0.108 0.000 0.755 190 L CB -0.245 41.768 42.059 -0.076 0.000 0.904 190 L HN 0.229 nan 8.230 nan 0.000 0.435 191 I N -1.153 119.287 120.570 -0.216 0.000 2.179 191 I HA -0.338 3.837 4.170 0.008 0.000 0.242 191 I C 2.671 178.634 176.117 -0.257 0.000 1.088 191 I CA 1.611 62.738 61.300 -0.290 0.000 1.357 191 I CB -0.377 37.445 38.000 -0.297 0.000 1.051 191 I HN 0.457 nan 8.210 nan 0.000 0.409 192 S N 1.086 116.656 115.700 -0.216 0.000 2.382 192 S HA -0.170 4.305 4.470 0.008 0.000 0.228 192 S C 2.265 176.751 174.600 -0.190 0.000 1.027 192 S CA 1.067 59.142 58.200 -0.208 0.000 0.991 192 S CB -0.382 62.697 63.200 -0.200 0.000 0.823 192 S HN 0.401 nan 8.310 nan 0.000 0.469 193 A N 1.449 124.175 122.820 -0.156 0.000 1.917 193 A HA -0.053 4.272 4.320 0.008 0.000 0.219 193 A C 2.491 180.011 177.584 -0.107 0.000 1.182 193 A CA 2.191 54.159 52.037 -0.116 0.000 0.633 193 A CB -1.372 17.582 19.000 -0.077 0.000 0.819 193 A HN 0.640 nan 8.150 nan 0.000 0.448 194 S N -0.123 115.495 115.700 -0.136 0.000 2.368 194 S HA -0.118 4.357 4.470 0.008 0.000 0.225 194 S C 1.826 176.397 174.600 -0.048 0.000 1.030 194 S CA 1.539 59.680 58.200 -0.099 0.000 0.999 194 S CB -0.483 62.598 63.200 -0.199 0.000 0.844 194 S HN 0.505 nan 8.310 nan 0.000 0.459 195 L N 1.559 122.701 121.223 -0.135 0.000 1.994 195 L HA -0.089 4.256 4.340 0.008 0.000 0.208 195 L C 2.418 179.196 176.870 -0.153 0.000 1.071 195 L CA 1.334 56.090 54.840 -0.140 0.000 0.745 195 L CB -0.769 41.211 42.059 -0.131 0.000 0.892 195 L HN 0.393 nan 8.230 nan 0.000 0.431 196 I N -3.330 117.110 120.570 -0.218 0.000 2.454 196 I HA -0.266 3.909 4.170 0.008 0.000 0.254 196 I C 2.425 178.480 176.117 -0.102 0.000 1.156 196 I CA 1.386 62.493 61.300 -0.321 0.000 1.433 196 I CB -0.457 37.124 38.000 -0.698 0.000 1.082 196 I HN 0.227 nan 8.210 nan 0.000 0.432 197 M N 1.813 121.418 119.600 0.009 0.000 2.159 197 M HA -0.046 4.439 4.480 0.008 0.000 0.263 197 M C 2.376 178.824 176.300 0.247 0.000 1.063 197 M CA 1.930 57.334 55.300 0.172 0.000 1.110 197 M CB -0.710 32.003 32.600 0.189 0.000 1.374 197 M HN 0.506 nan 8.290 nan 0.000 0.411 198 G N 0.475 109.300 108.800 0.040 0.000 2.418 198 G HA2 -0.220 3.745 3.960 0.008 0.000 0.217 198 G HA3 -0.220 3.745 3.960 0.008 0.000 0.217 198 G C 1.387 176.134 174.900 -0.255 0.000 1.158 198 G CA 0.767 45.614 45.100 -0.421 0.000 0.771 198 G HN 0.362 nan 8.290 nan 0.000 0.545 199 L N 0.726 121.875 121.223 -0.124 0.000 2.044 199 L HA 0.080 4.425 4.340 0.008 0.000 0.205 199 L C 2.888 179.777 176.870 0.032 0.000 1.075 199 L CA 1.391 56.199 54.840 -0.053 0.000 0.747 199 L CB -0.625 41.427 42.059 -0.012 0.000 0.903 199 L HN 0.060 nan 8.230 nan 0.000 0.435 200 V N 0.509 120.483 119.914 0.100 0.000 2.332 200 V HA -0.302 3.822 4.120 0.008 0.000 0.248 200 V C 2.829 178.979 176.094 0.092 0.000 1.055 200 V CA 1.732 64.112 62.300 0.133 0.000 1.038 200 V CB -1.458 30.474 31.823 0.182 0.000 0.651 200 V HN 0.619 nan 8.190 nan 0.000 0.450 201 A N 0.545 123.433 122.820 0.113 0.000 2.015 201 A HA -0.174 4.151 4.320 0.008 0.000 0.219 201 A C 2.506 180.145 177.584 0.092 0.000 1.163 201 A CA 1.923 54.054 52.037 0.156 0.000 0.646 201 A CB -0.622 18.566 19.000 0.313 0.000 0.806 201 A HN 0.700 nan 8.150 nan 0.000 0.448 202 S N -1.378 114.308 115.700 -0.024 0.000 2.423 202 S HA 0.243 4.718 4.470 0.008 0.000 0.231 202 S C 1.622 176.243 174.600 0.035 0.000 1.014 202 S CA 1.346 59.522 58.200 -0.039 0.000 0.965 202 S CB -0.712 62.436 63.200 -0.087 0.000 0.785 202 S HN 1.968 nan 8.310 nan 0.000 0.495 203 G N 0.917 109.747 108.800 0.049 0.000 2.143 203 G HA2 -0.222 3.743 3.960 0.008 0.000 0.248 203 G HA3 -0.222 3.743 3.960 0.008 0.000 0.248 203 G C -0.042 174.900 174.900 0.070 0.000 0.991 203 G CA 0.284 45.423 45.100 0.066 0.000 0.689 203 G HN 0.624 nan 8.290 nan 0.000 0.522 204 I N 0.470 121.072 120.570 0.054 0.000 2.353 204 I HA 0.292 4.467 4.170 0.008 0.000 0.293 204 I C 0.740 176.896 176.117 0.064 0.000 0.992 204 I CA -0.666 60.665 61.300 0.052 0.000 1.268 204 I CB 1.523 39.545 38.000 0.037 0.000 1.387 204 I HN -0.019 nan 8.210 nan 0.000 0.478 205 K N 5.741 126.177 120.400 0.059 0.000 2.312 205 K HA 0.134 4.459 4.320 0.008 0.000 0.287 205 K C -0.877 175.759 176.600 0.059 0.000 1.062 205 K CA 0.053 56.373 56.287 0.054 0.000 0.934 205 K CB 0.504 33.026 32.500 0.037 0.000 1.027 205 K HN 0.543 nan 8.250 nan 0.000 0.478 206 D N 4.347 124.792 120.400 0.075 0.000 2.634 206 D HA -0.002 4.643 4.640 0.008 0.000 0.236 206 D C 0.240 176.609 176.300 0.115 0.000 1.323 206 D CA -0.149 53.907 54.000 0.093 0.000 0.884 206 D CB 0.773 41.636 40.800 0.105 0.000 1.496 206 D HN 0.730 nan 8.370 nan 0.000 0.525 207 E N 0.873 121.122 120.200 0.081 0.000 2.204 207 E HA -0.159 4.196 4.350 0.008 0.000 0.195 207 E C 0.958 177.646 176.600 0.148 0.000 0.990 207 E CA 0.866 57.312 56.400 0.077 0.000 0.821 207 E CB 0.589 30.296 29.700 0.012 0.000 0.750 207 E HN 0.397 nan 8.360 nan 0.000 0.477 208 E N 0.389 120.669 120.200 0.133 0.000 2.076 208 E HA -0.137 4.218 4.350 0.008 0.000 0.190 208 E C 2.106 178.808 176.600 0.170 0.000 0.979 208 E CA 0.277 56.765 56.400 0.147 0.000 0.807 208 E CB -0.237 29.535 29.700 0.121 0.000 0.761 208 E HN 0.210 nan 8.360 nan 0.000 0.454 209 L N 0.494 121.785 121.223 0.113 0.000 2.046 209 L HA -0.121 4.224 4.340 0.008 0.000 0.208 209 L C 2.191 179.143 176.870 0.137 0.000 1.077 209 L CA 1.350 56.194 54.840 0.006 0.000 0.747 209 L CB -0.768 41.163 42.059 -0.214 0.000 0.896 209 L HN 0.027 nan 8.230 nan 0.000 0.432 210 F N 0.525 120.494 119.950 0.033 0.000 2.065 210 F HA -0.323 4.208 4.527 0.008 0.000 0.298 210 F C 2.653 178.491 175.800 0.063 0.000 1.112 210 F CA 2.427 60.451 58.000 0.039 0.000 1.212 210 F CB -0.205 38.812 39.000 0.030 0.000 0.975 210 F HN 0.074 nan 8.300 nan 0.000 0.476 211 K N -0.894 119.725 120.400 0.365 0.000 2.097 211 K HA -0.271 4.054 4.320 0.008 0.000 0.206 211 K C 2.098 178.788 176.600 0.150 0.000 1.049 211 K CA 1.841 58.276 56.287 0.248 0.000 0.933 211 K CB -0.649 31.982 32.500 0.218 0.000 0.717 211 K HN 0.507 nan 8.250 nan 0.000 0.442 212 W N 1.398 122.703 121.300 0.008 0.000 2.380 212 W HA -0.164 4.501 4.660 0.007 0.000 0.317 212 W C 1.577 178.077 176.519 -0.031 0.000 1.196 212 W CA 1.432 58.765 57.345 -0.021 0.000 1.307 212 W CB -0.407 29.010 29.460 -0.072 0.000 1.157 212 W HN -0.023 nan 8.180 nan 0.000 0.483 213 L N 0.356 121.651 121.223 0.119 0.000 2.043 213 L HA -0.322 4.023 4.340 0.008 0.000 0.212 213 L C 2.672 179.410 176.870 -0.221 0.000 1.075 213 L CA 2.087 56.884 54.840 -0.072 0.000 0.752 213 L CB -1.099 40.917 42.059 -0.072 0.000 0.891 213 L HN 0.204 nan 8.230 nan 0.000 0.432 214 Q N -0.334 119.316 119.800 -0.251 0.000 2.079 214 Q HA -0.194 4.151 4.340 0.008 0.000 0.200 214 Q C 2.223 178.105 176.000 -0.197 0.000 0.974 214 Q CA 1.696 57.355 55.803 -0.240 0.000 0.840 214 Q CB -0.021 28.590 28.738 -0.211 0.000 0.898 214 Q HN 0.520 nan 8.270 nan 0.000 0.430 215 A N -0.223 122.480 122.820 -0.195 0.000 1.930 215 A HA -0.083 4.242 4.320 0.008 0.000 0.215 215 A C 1.763 179.187 177.584 -0.266 0.000 1.176 215 A CA 0.661 52.585 52.037 -0.189 0.000 0.632 215 A CB -0.713 18.206 19.000 -0.135 0.000 0.819 215 A HN 0.594 nan 8.150 nan 0.000 0.445 216 F N 1.427 121.001 119.950 -0.625 0.000 2.171 216 F HA -0.003 4.528 4.527 0.008 0.000 0.300 216 F C 2.191 177.745 175.800 -0.410 0.000 1.090 216 F CA 1.400 58.979 58.000 -0.702 0.000 1.293 216 F CB -0.584 37.577 39.000 -1.399 0.000 1.013 216 F HN 0.189 nan 8.300 nan 0.000 0.486 217 G N 0.618 109.189 108.800 -0.382 0.000 2.408 217 G HA2 -0.190 3.774 3.960 0.008 0.000 0.217 217 G HA3 -0.190 3.774 3.960 0.008 0.000 0.217 217 G C 1.722 176.435 174.900 -0.311 0.000 1.150 217 G CA 0.967 45.851 45.100 -0.360 0.000 0.776 217 G HN 0.439 nan 8.290 nan 0.000 0.542 218 L N -0.279 120.790 121.223 -0.257 0.000 2.217 218 L HA 0.076 4.420 4.340 0.008 0.000 0.211 218 L C 2.731 179.496 176.870 -0.176 0.000 1.107 218 L CA 0.903 55.628 54.840 -0.192 0.000 0.783 218 L CB -0.173 41.791 42.059 -0.158 0.000 0.919 218 L HN 0.192 nan 8.230 nan 0.000 0.442 219 K N 0.073 120.326 120.400 -0.246 0.000 2.067 219 K HA -0.111 4.214 4.320 0.008 0.000 0.203 219 K C 2.211 178.665 176.600 -0.244 0.000 1.048 219 K CA 0.772 56.930 56.287 -0.216 0.000 0.954 219 K CB 0.073 32.440 32.500 -0.223 0.000 0.737 219 K HN 0.114 nan 8.250 nan 0.000 0.444 220 M N 0.428 119.780 119.600 -0.414 0.000 2.254 220 M HA -0.043 4.442 4.480 0.008 0.000 0.265 220 M C 1.775 178.024 176.300 -0.085 0.000 1.066 220 M CA 1.522 56.634 55.300 -0.314 0.000 1.123 220 M CB -0.468 31.761 32.600 -0.619 0.000 1.388 220 M HN 0.229 nan 8.290 nan 0.000 0.425 221 G N 0.784 109.512 108.800 -0.120 0.000 2.422 221 G HA2 -0.205 3.760 3.960 0.008 0.000 0.218 221 G HA3 -0.205 3.760 3.960 0.008 0.000 0.218 221 G C 1.355 176.295 174.900 0.067 0.000 1.140 221 G CA 0.797 45.885 45.100 -0.019 0.000 0.775 221 G HN 0.477 nan 8.290 nan 0.000 0.545 222 L N 0.592 121.826 121.223 0.019 0.000 2.056 222 L HA 0.004 4.349 4.340 0.008 0.000 0.207 222 L C 2.707 179.592 176.870 0.026 0.000 1.078 222 L CA 1.908 56.785 54.840 0.062 0.000 0.749 222 L CB -0.903 41.186 42.059 0.049 0.000 0.901 222 L HN 0.245 nan 8.230 nan 0.000 0.433 223 C N -0.806 118.489 119.300 -0.008 0.000 2.425 223 C HA -0.186 4.279 4.460 0.008 0.000 0.277 223 C C 2.700 177.712 174.990 0.037 0.000 1.280 223 C CA 0.766 59.763 59.018 -0.036 0.000 1.744 223 C CB -1.413 26.305 27.740 -0.036 0.000 1.989 223 C HN 0.684 nan 8.230 nan 0.000 0.491 224 F N 1.359 121.291 119.950 -0.030 0.000 2.126 224 F HA -0.156 4.376 4.527 0.007 0.000 0.299 224 F C 2.469 178.237 175.800 -0.055 0.000 1.096 224 F CA 2.361 60.339 58.000 -0.036 0.000 1.255 224 F CB -0.421 38.570 39.000 -0.016 0.000 0.997 224 F HN 0.231 nan 8.300 nan 0.000 0.479 225 Q N 0.137 119.994 119.800 0.095 0.000 2.187 225 Q HA -0.067 4.278 4.340 0.008 0.000 0.199 225 Q C 2.026 177.986 176.000 -0.066 0.000 0.957 225 Q CA 1.599 57.383 55.803 -0.033 0.000 0.857 225 Q CB -0.517 28.166 28.738 -0.093 0.000 0.929 225 Q HN 0.336 nan 8.270 nan 0.000 0.453 226 V N 0.478 120.353 119.914 -0.066 0.000 2.343 226 V HA -0.258 3.867 4.120 0.008 0.000 0.247 226 V C 2.247 178.283 176.094 -0.095 0.000 1.051 226 V CA 1.638 63.861 62.300 -0.129 0.000 1.036 226 V CB -0.586 31.050 31.823 -0.312 0.000 0.654 226 V HN 0.367 nan 8.190 nan 0.000 0.451 227 L N -0.022 121.110 121.223 -0.151 0.000 2.083 227 L HA -0.223 4.122 4.340 0.008 0.000 0.209 227 L C 2.340 179.086 176.870 -0.208 0.000 1.083 227 L CA 2.141 56.871 54.840 -0.184 0.000 0.752 227 L CB -0.640 41.279 42.059 -0.233 0.000 0.899 227 L HN 0.419 nan 8.230 nan 0.000 0.433 228 D N -0.147 120.093 120.400 -0.266 0.000 2.144 228 D HA -0.199 4.446 4.640 0.008 0.000 0.200 228 D C 1.668 177.921 176.300 -0.077 0.000 0.978 228 D CA 1.025 54.899 54.000 -0.209 0.000 0.833 228 D CB 0.160 40.831 40.800 -0.216 0.000 0.961 228 D HN 0.187 nan 8.370 nan 0.000 0.470 229 D N -0.320 120.070 120.400 -0.016 0.000 2.144 229 D HA -0.103 4.542 4.640 0.008 0.000 0.199 229 D C 2.087 178.408 176.300 0.035 0.000 0.984 229 D CA 0.642 54.686 54.000 0.072 0.000 0.834 229 D CB -0.141 40.781 40.800 0.203 0.000 0.955 229 D HN 0.386 nan 8.370 nan 0.000 0.465 230 I N 0.360 120.930 120.570 0.001 0.000 2.353 230 I HA -0.172 4.003 4.170 0.008 0.000 0.248 230 I C 2.309 178.401 176.117 -0.042 0.000 1.119 230 I CA 0.468 61.759 61.300 -0.015 0.000 1.417 230 I CB -0.045 37.938 38.000 -0.028 0.000 1.078 230 I HN -0.067 nan 8.210 nan 0.000 0.421 231 I N 0.916 121.446 120.570 -0.066 0.000 2.194 231 I HA -0.367 3.808 4.170 0.008 0.000 0.246 231 I C 2.112 178.188 176.117 -0.068 0.000 1.093 231 I CA 1.800 63.056 61.300 -0.074 0.000 1.355 231 I CB -0.351 37.588 38.000 -0.101 0.000 1.046 231 I HN 0.271 nan 8.210 nan 0.000 0.413 232 D N -0.149 120.208 120.400 -0.072 0.000 2.182 232 D HA -0.147 4.498 4.640 0.008 0.000 0.201 232 D C 1.830 178.054 176.300 -0.127 0.000 0.986 232 D CA 1.121 55.048 54.000 -0.121 0.000 0.847 232 D CB 0.287 40.990 40.800 -0.162 0.000 0.942 232 D HN 0.165 nan 8.370 nan 0.000 0.467 233 V N -0.887 118.978 119.914 -0.081 0.000 3.523 233 V HA 0.053 4.178 4.120 0.008 0.000 0.255 233 V C 2.117 178.183 176.094 -0.046 0.000 1.226 233 V CA 1.264 63.526 62.300 -0.063 0.000 1.092 233 V CB 0.351 32.151 31.823 -0.038 0.000 0.817 233 V HN 0.327 nan 8.190 nan 0.000 0.458 234 T N -2.837 111.690 114.554 -0.044 0.000 3.022 234 T HA 0.237 4.591 4.350 0.008 0.000 0.250 234 T C 0.610 175.287 174.700 -0.038 0.000 1.060 234 T CA 0.128 62.206 62.100 -0.037 0.000 1.013 234 T CB 0.267 69.115 68.868 -0.033 0.000 0.982 234 T HN 0.445 nan 8.240 nan 0.000 0.508 235 Q N 1.776 121.549 119.800 -0.045 0.000 2.394 235 Q HA 0.479 4.823 4.340 0.008 0.000 0.273 235 Q C -1.301 174.674 176.000 -0.043 0.000 1.089 235 Q CA -1.071 54.707 55.803 -0.042 0.000 0.812 235 Q CB 1.931 30.643 28.738 -0.044 0.000 1.353 235 Q HN 0.452 nan 8.270 nan 0.000 0.438 236 D N -0.298 120.081 120.400 -0.036 0.000 2.466 236 D HA 0.043 4.688 4.640 0.008 0.000 0.262 236 D C 0.257 176.537 176.300 -0.033 0.000 1.177 236 D CA -0.370 53.610 54.000 -0.034 0.000 1.035 236 D CB 0.613 41.396 40.800 -0.030 0.000 1.105 236 D HN 0.483 nan 8.370 nan 0.000 0.551 237 E N -1.021 119.161 120.200 -0.030 0.000 2.347 237 E HA -0.138 4.216 4.350 0.008 0.000 0.196 237 E C 1.422 178.002 176.600 -0.033 0.000 1.008 237 E CA 0.442 56.824 56.400 -0.029 0.000 0.852 237 E CB 0.078 29.762 29.700 -0.026 0.000 0.783 237 E HN 0.570 nan 8.360 nan 0.000 0.505 238 E N 1.097 121.277 120.200 -0.034 0.000 2.107 238 E HA -0.204 4.151 4.350 0.008 0.000 0.191 238 E C 1.879 178.459 176.600 -0.033 0.000 0.982 238 E CA 0.812 57.190 56.400 -0.037 0.000 0.809 238 E CB 0.228 29.908 29.700 -0.034 0.000 0.756 238 E HN 0.243 nan 8.360 nan 0.000 0.459 239 E N -0.189 119.994 120.200 -0.029 0.000 2.075 239 E HA -0.097 4.257 4.350 0.008 0.000 0.190 239 E C 2.127 178.712 176.600 -0.025 0.000 0.969 239 E CA 0.938 57.322 56.400 -0.026 0.000 0.815 239 E CB 0.080 29.764 29.700 -0.027 0.000 0.776 239 E HN 0.190 nan 8.360 nan 0.000 0.457 240 S N -0.858 114.825 115.700 -0.027 0.000 2.406 240 S HA 0.017 4.491 4.470 0.008 0.000 0.228 240 S C 1.742 176.335 174.600 -0.012 0.000 1.020 240 S CA 1.137 59.322 58.200 -0.024 0.000 0.965 240 S CB 0.034 63.217 63.200 -0.028 0.000 0.798 240 S HN 0.503 nan 8.310 nan 0.000 0.488 241 G N 1.492 110.282 108.800 -0.016 0.000 2.176 241 G HA2 -0.266 3.699 3.960 0.008 0.000 0.253 241 G HA3 -0.266 3.699 3.960 0.008 0.000 0.253 241 G C -0.085 174.813 174.900 -0.003 0.000 0.979 241 G CA 0.474 45.567 45.100 -0.012 0.000 0.641 241 G HN 0.993 nan 8.290 nan 0.000 0.530 242 K N -0.542 119.858 120.400 -0.000 0.000 2.480 242 K HA 0.695 5.019 4.320 0.008 0.000 0.258 242 K C -0.586 176.020 176.600 0.010 0.000 0.990 242 K CA -0.662 55.633 56.287 0.013 0.000 0.857 242 K CB 1.124 33.641 32.500 0.028 0.000 1.384 242 K HN -0.010 nan 8.250 nan 0.000 0.446 243 T N 2.048 116.618 114.554 0.026 0.000 2.784 243 T HA 0.038 4.393 4.350 0.008 0.000 0.291 243 T C -0.251 174.467 174.700 0.030 0.000 0.942 243 T CA 0.165 62.282 62.100 0.029 0.000 1.161 243 T CB 0.212 69.111 68.868 0.050 0.000 0.885 243 T HN 0.451 nan 8.240 nan 0.000 0.534 244 T N 5.549 120.099 114.554 -0.007 0.000 2.769 244 T HA 0.071 4.426 4.350 0.008 0.000 0.293 244 T C 0.775 175.456 174.700 -0.032 0.000 0.931 244 T CA -0.386 61.677 62.100 -0.061 0.000 1.139 244 T CB -0.222 68.598 68.868 -0.080 0.000 0.881 244 T HN 0.664 nan 8.240 nan 0.000 0.532 245 H N 2.929 122.008 119.070 0.014 0.000 2.546 245 H HA 0.344 4.904 4.556 0.008 0.000 0.365 245 H C -0.125 175.211 175.328 0.014 0.000 1.220 245 H CA -1.026 55.032 56.048 0.017 0.000 1.386 245 H CB 0.561 30.336 29.762 0.022 0.000 1.510 245 H HN 0.410 nan 8.280 nan 0.000 0.591 246 L N 2.284 123.636 121.223 0.215 0.000 2.513 246 L HA -0.085 4.260 4.340 0.008 0.000 0.272 246 L C 0.708 177.693 176.870 0.191 0.000 1.187 246 L CA 0.036 54.955 54.840 0.132 0.000 0.895 246 L CB 0.213 42.328 42.059 0.094 0.000 1.147 246 L HN 0.704 nan 8.230 nan 0.000 0.483 247 D N -0.131 120.315 120.400 0.078 0.000 2.265 247 D HA -0.188 4.457 4.640 0.008 0.000 0.208 247 D C 2.021 178.378 176.300 0.094 0.000 0.977 247 D CA 1.432 55.472 54.000 0.066 0.000 0.871 247 D CB 0.090 40.897 40.800 0.013 0.000 0.925 247 D HN 0.694 nan 8.370 nan 0.000 0.485 248 S N 0.195 115.941 115.700 0.078 0.000 2.402 248 S HA 0.024 4.499 4.470 0.008 0.000 0.229 248 S C 1.290 175.927 174.600 0.061 0.000 1.021 248 S CA 0.279 58.512 58.200 0.056 0.000 0.974 248 S CB -0.344 62.878 63.200 0.037 0.000 0.800 248 S HN 0.269 nan 8.310 nan 0.000 0.484 249 A N 3.232 126.104 122.820 0.087 0.000 2.425 249 A HA 0.490 4.815 4.320 0.008 0.000 0.249 249 A C 0.634 178.227 177.584 0.014 0.000 1.084 249 A CA -0.179 51.876 52.037 0.030 0.000 0.781 249 A CB -0.114 18.878 19.000 -0.013 0.000 1.019 249 A HN 0.745 nan 8.150 nan 0.000 0.490 250 K N 0.916 121.308 120.400 -0.013 0.000 1.800 250 K HA -0.206 4.119 4.320 0.008 0.000 0.567 250 K C -0.943 175.680 176.600 0.039 0.000 1.766 250 K CA 1.029 57.315 56.287 -0.001 0.000 0.996 250 K CB -1.047 31.427 32.500 -0.044 0.000 1.627 250 K HN 0.653 nan 8.250 nan 0.000 0.691 251 N N 0.748 119.483 118.700 0.058 0.000 2.399 251 N HA 0.406 5.150 4.740 0.008 0.000 0.295 251 N C -0.893 174.686 175.510 0.114 0.000 1.048 251 N CA 0.176 53.257 53.050 0.051 0.000 0.886 251 N CB 1.724 40.224 38.487 0.021 0.000 1.185 251 N HN 0.661 nan 8.380 nan 0.000 0.487 252 S N 0.567 116.319 115.700 0.086 0.000 2.625 252 S HA 0.426 4.901 4.470 0.008 0.000 0.271 252 S C 0.181 174.826 174.600 0.076 0.000 1.161 252 S CA -0.664 57.651 58.200 0.193 0.000 0.820 252 S CB 0.350 63.693 63.200 0.238 0.000 1.137 252 S HN 0.311 nan 8.310 nan 0.000 0.470 253 F N 0.714 120.717 119.950 0.087 0.000 2.365 253 F HA 0.048 4.580 4.527 0.008 0.000 0.300 253 F C 2.323 178.126 175.800 0.005 0.000 1.090 253 F CA 1.041 59.047 58.000 0.010 0.000 1.408 253 F CB -0.042 38.979 39.000 0.035 0.000 1.060 253 F HN 0.430 nan 8.300 nan 0.000 0.534 254 V N -0.259 119.766 119.914 0.185 0.000 2.453 254 V HA -0.247 3.878 4.120 0.008 0.000 0.247 254 V C 1.946 178.070 176.094 0.050 0.000 1.048 254 V CA 1.606 63.967 62.300 0.101 0.000 1.049 254 V CB -0.572 31.300 31.823 0.082 0.000 0.672 254 V HN 0.300 nan 8.190 nan 0.000 0.457 255 N N 0.004 118.728 118.700 0.040 0.000 2.244 255 N HA -0.075 4.670 4.740 0.008 0.000 0.183 255 N C 1.520 177.007 175.510 -0.037 0.000 1.016 255 N CA 0.998 54.052 53.050 0.006 0.000 0.866 255 N CB -0.207 38.288 38.487 0.014 0.000 0.980 255 N HN 0.359 nan 8.380 nan 0.000 0.430 256 L N -0.212 120.961 121.223 -0.084 0.000 2.298 256 L HA 0.239 4.584 4.340 0.008 0.000 0.209 256 L C 1.437 178.248 176.870 -0.098 0.000 1.084 256 L CA 1.075 55.832 54.840 -0.138 0.000 0.816 256 L CB 0.111 41.999 42.059 -0.285 0.000 0.967 256 L HN 0.048 nan 8.230 nan 0.000 0.460 257 L N -1.520 119.673 121.223 -0.051 0.000 2.749 257 L HA 0.509 4.854 4.340 0.008 0.000 0.242 257 L C 0.729 177.603 176.870 0.007 0.000 1.103 257 L CA 0.159 54.987 54.840 -0.020 0.000 0.906 257 L CB -0.038 42.027 42.059 0.009 0.000 1.228 257 L HN 0.224 nan 8.230 nan 0.000 0.517 258 G N 0.695 109.505 108.800 0.016 0.000 2.705 258 G HA2 -0.238 3.727 3.960 0.008 0.000 0.686 258 G HA3 -0.238 3.727 3.960 0.008 0.000 0.686 258 G C -0.026 174.894 174.900 0.034 0.000 1.285 258 G CA -0.185 44.927 45.100 0.020 0.000 0.800 258 G HN 0.007 nan 8.290 nan 0.000 0.611 259 L N 0.504 121.744 121.223 0.027 0.000 2.042 259 L HA 0.030 4.374 4.340 0.008 0.000 0.210 259 L C 2.572 179.458 176.870 0.027 0.000 1.076 259 L CA 3.090 57.946 54.840 0.028 0.000 0.749 259 L CB -0.291 41.776 42.059 0.014 0.000 0.893 259 L HN 0.869 nan 8.230 nan 0.000 0.432 260 E N -0.863 119.350 120.200 0.021 0.000 2.072 260 E HA -0.263 4.092 4.350 0.008 0.000 0.191 260 E C 2.355 178.974 176.600 0.031 0.000 0.985 260 E CA 1.010 57.421 56.400 0.019 0.000 0.801 260 E CB 0.006 29.714 29.700 0.013 0.000 0.750 260 E HN 0.410 nan 8.360 nan 0.000 0.452 261 R N -0.549 119.975 120.500 0.040 0.000 2.127 261 R HA 0.047 4.392 4.340 0.008 0.000 0.217 261 R C 2.104 178.462 176.300 0.096 0.000 1.074 261 R CA 0.889 57.024 56.100 0.058 0.000 0.991 261 R CB 0.011 30.337 30.300 0.043 0.000 0.895 261 R HN 0.112 nan 8.270 nan 0.000 0.450 262 A N 0.771 123.650 122.820 0.098 0.000 1.968 262 A HA -0.111 4.214 4.320 0.008 0.000 0.217 262 A C 1.696 179.343 177.584 0.105 0.000 1.169 262 A CA 1.090 53.212 52.037 0.142 0.000 0.638 262 A CB -0.402 18.686 19.000 0.145 0.000 0.812 262 A HN 0.276 nan 8.150 nan 0.000 0.446 263 N N 0.709 119.442 118.700 0.055 0.000 2.166 263 N HA -0.132 4.613 4.740 0.008 0.000 0.186 263 N C 1.279 176.793 175.510 0.007 0.000 1.019 263 N CA 1.286 54.345 53.050 0.014 0.000 0.856 263 N CB -0.351 38.136 38.487 0.001 0.000 0.993 263 N HN 0.471 nan 8.380 nan 0.000 0.426 264 N N 0.160 118.883 118.700 0.038 0.000 2.171 264 N HA -0.151 4.593 4.740 0.008 0.000 0.184 264 N C 1.689 177.226 175.510 0.045 0.000 1.021 264 N CA 0.574 53.643 53.050 0.032 0.000 0.854 264 N CB -0.605 37.911 38.487 0.048 0.000 0.994 264 N HN 0.353 nan 8.380 nan 0.000 0.426 265 Y N 1.766 122.048 120.300 -0.030 0.000 2.242 265 Y HA -0.070 4.485 4.550 0.008 0.000 0.291 265 Y C 2.301 178.138 175.900 -0.105 0.000 1.137 265 Y CA 1.319 59.393 58.100 -0.043 0.000 1.181 265 Y CB -0.326 38.134 38.460 -0.001 0.000 0.989 265 Y HN 0.067 nan 8.280 nan 0.000 0.527 266 A N -0.098 122.685 122.820 -0.061 0.000 1.873 266 A HA -0.192 4.132 4.320 0.008 0.000 0.215 266 A C 2.133 179.566 177.584 -0.252 0.000 1.186 266 A CA 1.661 53.589 52.037 -0.182 0.000 0.616 266 A CB -0.604 18.323 19.000 -0.122 0.000 0.823 266 A HN 0.477 nan 8.150 nan 0.000 0.442 267 Q N -0.279 119.409 119.800 -0.187 0.000 2.084 267 Q HA -0.148 4.196 4.340 0.008 0.000 0.202 267 Q C 2.434 178.312 176.000 -0.202 0.000 0.978 267 Q CA 2.298 57.984 55.803 -0.195 0.000 0.844 267 Q CB -0.946 27.720 28.738 -0.120 0.000 0.898 267 Q HN 0.882 nan 8.270 nan 0.000 0.426 268 T N -1.225 113.215 114.554 -0.190 0.000 2.821 268 T HA -0.047 4.308 4.350 0.008 0.000 0.267 268 T C 2.073 176.639 174.700 -0.223 0.000 1.046 268 T CA 0.610 62.605 62.100 -0.176 0.000 1.139 268 T CB -0.402 68.379 68.868 -0.146 0.000 0.871 268 T HN 0.114 nan 8.240 nan 0.000 0.454 269 L N 0.270 121.294 121.223 -0.332 0.000 2.093 269 L HA -0.030 4.314 4.340 0.008 0.000 0.208 269 L C 2.954 179.681 176.870 -0.238 0.000 1.085 269 L CA 1.431 56.082 54.840 -0.315 0.000 0.755 269 L CB -0.313 41.493 42.059 -0.420 0.000 0.904 269 L HN 0.256 nan 8.230 nan 0.000 0.435 270 K N -0.816 119.384 120.400 -0.333 0.000 2.032 270 K HA -0.170 4.155 4.320 0.008 0.000 0.209 270 K C 1.941 178.425 176.600 -0.193 0.000 1.048 270 K CA 2.103 58.110 56.287 -0.466 0.000 0.927 270 K CB -0.271 31.766 32.500 -0.771 0.000 0.712 270 K HN 0.319 nan 8.250 nan 0.000 0.441 271 T N 0.517 114.983 114.554 -0.147 0.000 2.777 271 T HA -0.149 4.206 4.350 0.008 0.000 0.266 271 T C 1.713 176.415 174.700 0.003 0.000 1.040 271 T CA 1.191 63.260 62.100 -0.051 0.000 1.141 271 T CB -0.144 68.690 68.868 -0.056 0.000 0.868 271 T HN 0.320 nan 8.240 nan 0.000 0.444 272 E N 0.445 120.631 120.200 -0.023 0.000 2.077 272 E HA -0.119 4.236 4.350 0.008 0.000 0.193 272 E C 2.238 178.892 176.600 0.090 0.000 0.989 272 E CA 0.863 57.273 56.400 0.016 0.000 0.800 272 E CB -0.083 29.599 29.700 -0.031 0.000 0.746 272 E HN 0.215 nan 8.360 nan 0.000 0.452 273 V N 1.129 121.100 119.914 0.095 0.000 2.343 273 V HA -0.264 3.861 4.120 0.008 0.000 0.247 273 V C 2.355 178.672 176.094 0.373 0.000 1.051 273 V CA 1.456 63.895 62.300 0.232 0.000 1.036 273 V CB -0.323 31.591 31.823 0.151 0.000 0.654 273 V HN 0.343 nan 8.190 nan 0.000 0.451 274 L N -0.171 121.216 121.223 0.274 0.000 2.141 274 L HA -0.123 4.222 4.340 0.008 0.000 0.209 274 L C 2.419 179.399 176.870 0.183 0.000 1.094 274 L CA 1.199 56.190 54.840 0.253 0.000 0.763 274 L CB -0.600 41.589 42.059 0.216 0.000 0.908 274 L HN 0.385 nan 8.230 nan 0.000 0.437 275 N N -0.060 118.729 118.700 0.148 0.000 2.171 275 N HA -0.163 4.582 4.740 0.008 0.000 0.184 275 N C 1.412 177.008 175.510 0.143 0.000 1.021 275 N CA 1.204 54.323 53.050 0.115 0.000 0.854 275 N CB -0.190 38.346 38.487 0.083 0.000 0.994 275 N HN 0.263 nan 8.380 nan 0.000 0.426 276 D N 0.927 121.451 120.400 0.207 0.000 2.133 276 D HA -0.149 4.496 4.640 0.008 0.000 0.195 276 D C 1.997 178.475 176.300 0.298 0.000 0.997 276 D CA 0.570 54.742 54.000 0.288 0.000 0.840 276 D CB -0.237 40.792 40.800 0.381 0.000 0.947 276 D HN 0.142 nan 8.370 nan 0.000 0.452 277 L N 1.124 122.499 121.223 0.253 0.000 2.093 277 L HA -0.103 4.242 4.340 0.008 0.000 0.208 277 L C 1.460 178.334 176.870 0.006 0.000 1.085 277 L CA 1.648 56.545 54.840 0.094 0.000 0.755 277 L CB -0.418 41.709 42.059 0.113 0.000 0.904 277 L HN -0.165 nan 8.230 nan 0.000 0.435 278 D N -0.083 120.348 120.400 0.051 0.000 2.182 278 D HA -0.164 4.480 4.640 0.008 0.000 0.201 278 D C 2.104 178.391 176.300 -0.022 0.000 0.986 278 D CA 1.358 55.367 54.000 0.015 0.000 0.847 278 D CB 0.058 40.880 40.800 0.038 0.000 0.942 278 D HN 0.496 nan 8.370 nan 0.000 0.467 279 A N 0.339 123.150 122.820 -0.016 0.000 2.121 279 A HA -0.073 4.251 4.320 0.008 0.000 0.218 279 A C 2.253 179.756 177.584 -0.135 0.000 1.154 279 A CA 0.539 52.547 52.037 -0.049 0.000 0.679 279 A CB -0.405 18.594 19.000 -0.001 0.000 0.795 279 A HN 0.226 nan 8.150 nan 0.000 0.458 280 L N -1.319 119.775 121.223 -0.215 0.000 2.341 280 L HA -0.061 4.284 4.340 0.008 0.000 0.214 280 L C 2.378 179.162 176.870 -0.144 0.000 1.115 280 L CA 0.960 55.638 54.840 -0.270 0.000 0.820 280 L CB -0.389 41.371 42.059 -0.499 0.000 0.944 280 L HN 0.459 nan 8.230 nan 0.000 0.452 281 K N 0.643 120.974 120.400 -0.116 0.000 2.089 281 K HA -0.217 4.108 4.320 0.008 0.000 0.210 281 K C -0.515 176.029 176.600 -0.093 0.000 1.048 281 K CA 1.914 58.150 56.287 -0.086 0.000 0.926 281 K CB -0.553 31.912 32.500 -0.059 0.000 0.714 281 K HN 0.254 nan 8.250 nan 0.000 0.448 282 P HA -0.031 nan 4.420 nan 0.000 0.217 282 P C 0.711 177.901 177.300 -0.182 0.000 1.154 282 P CA 1.441 64.470 63.100 -0.120 0.000 0.841 282 P CB 0.111 31.748 31.700 -0.106 0.000 0.788 283 A N -1.854 120.814 122.820 -0.254 0.000 1.935 283 A HA -0.022 4.303 4.320 0.008 0.000 0.214 283 A C 0.403 177.566 177.584 -0.701 0.000 1.178 283 A CA 1.020 52.758 52.037 -0.498 0.000 0.640 283 A CB -0.940 17.697 19.000 -0.605 0.000 0.825 283 A HN 0.186 nan 8.150 nan 0.000 0.447 284 Y N -0.711 119.474 120.300 -0.192 0.000 2.584 284 Y HA 0.292 4.846 4.550 0.008 0.000 0.358 284 Y C -1.944 173.847 175.900 -0.181 0.000 1.028 284 Y CA -2.105 55.879 58.100 -0.194 0.000 1.148 284 Y CB 0.977 39.285 38.460 -0.254 0.000 1.126 284 Y HN 0.201 nan 8.280 nan 0.000 0.658 285 P HA -0.141 nan 4.420 nan 0.000 0.216 285 P C 1.363 178.629 177.300 -0.057 0.000 1.153 285 P CA 1.351 64.415 63.100 -0.059 0.000 0.844 285 P CB 0.636 32.299 31.700 -0.063 0.000 0.787 286 L N -1.378 119.812 121.223 -0.054 0.000 2.093 286 L HA -0.118 4.226 4.340 0.008 0.000 0.208 286 L C 2.652 179.452 176.870 -0.116 0.000 1.085 286 L CA 0.793 55.591 54.840 -0.070 0.000 0.755 286 L CB -1.092 40.931 42.059 -0.059 0.000 0.904 286 L HN -0.035 nan 8.230 nan 0.000 0.435 287 L N -0.292 120.864 121.223 -0.113 0.000 2.056 287 L HA -0.190 4.155 4.340 0.008 0.000 0.207 287 L C 2.615 179.371 176.870 -0.189 0.000 1.078 287 L CA 1.672 56.405 54.840 -0.179 0.000 0.749 287 L CB -0.717 41.228 42.059 -0.191 0.000 0.901 287 L HN 0.234 nan 8.230 nan 0.000 0.433 288 Q N -0.076 119.636 119.800 -0.147 0.000 2.079 288 Q HA -0.262 4.082 4.340 0.008 0.000 0.200 288 Q C 2.147 178.086 176.000 -0.102 0.000 0.974 288 Q CA 1.989 57.713 55.803 -0.133 0.000 0.840 288 Q CB -0.087 28.585 28.738 -0.110 0.000 0.898 288 Q HN 0.730 nan 8.270 nan 0.000 0.430 289 E N -0.230 119.912 120.200 -0.096 0.000 2.077 289 E HA -0.178 4.177 4.350 0.008 0.000 0.193 289 E C 1.611 178.147 176.600 -0.107 0.000 0.989 289 E CA 1.118 57.477 56.400 -0.068 0.000 0.800 289 E CB 0.164 29.836 29.700 -0.045 0.000 0.746 289 E HN 0.345 nan 8.360 nan 0.000 0.452 290 N N 0.535 119.097 118.700 -0.231 0.000 2.106 290 N HA -0.122 4.623 4.740 0.008 0.000 0.188 290 N C 1.990 177.296 175.510 -0.340 0.000 1.029 290 N CA 0.822 53.597 53.050 -0.459 0.000 0.848 290 N CB -0.350 37.615 38.487 -0.870 0.000 1.007 290 N HN 0.190 nan 8.380 nan 0.000 0.423 291 L N 0.971 122.049 121.223 -0.241 0.000 2.093 291 L HA -0.100 4.244 4.340 0.008 0.000 0.208 291 L C 2.219 179.081 176.870 -0.012 0.000 1.085 291 L CA 0.859 55.634 54.840 -0.108 0.000 0.755 291 L CB -0.426 41.595 42.059 -0.063 0.000 0.904 291 L HN 0.317 nan 8.230 nan 0.000 0.435 292 N N 0.403 119.096 118.700 -0.012 0.000 2.106 292 N HA -0.186 4.559 4.740 0.008 0.000 0.188 292 N C 1.890 177.428 175.510 0.046 0.000 1.029 292 N CA 1.403 54.476 53.050 0.039 0.000 0.848 292 N CB 0.152 38.661 38.487 0.036 0.000 1.007 292 N HN 0.293 nan 8.380 nan 0.000 0.423 293 A N 1.629 124.474 122.820 0.041 0.000 1.883 293 A HA -0.146 4.179 4.320 0.008 0.000 0.217 293 A C 2.215 179.859 177.584 0.100 0.000 1.186 293 A CA 1.149 53.245 52.037 0.100 0.000 0.624 293 A CB -0.906 18.169 19.000 0.124 0.000 0.822 293 A HN 0.396 nan 8.150 nan 0.000 0.444 294 L N -0.324 120.941 121.223 0.069 0.000 2.012 294 L HA -0.120 4.225 4.340 0.008 0.000 0.210 294 L C 2.251 179.144 176.870 0.038 0.000 1.073 294 L CA 1.843 56.743 54.840 0.100 0.000 0.748 294 L CB -0.511 41.623 42.059 0.126 0.000 0.891 294 L HN 0.396 nan 8.230 nan 0.000 0.431 295 L N -0.584 120.615 121.223 -0.040 0.000 2.156 295 L HA -0.125 4.219 4.340 0.008 0.000 0.208 295 L C 2.297 178.882 176.870 -0.474 0.000 1.095 295 L CA 0.689 55.335 54.840 -0.323 0.000 0.770 295 L CB -0.726 41.181 42.059 -0.253 0.000 0.914 295 L HN 0.337 nan 8.230 nan 0.000 0.439 296 N N -0.346 118.287 118.700 -0.111 0.000 2.104 296 N HA -0.152 4.592 4.740 0.008 0.000 0.190 296 N C 1.824 177.348 175.510 0.024 0.000 1.024 296 N CA 1.893 54.961 53.050 0.030 0.000 0.853 296 N CB -0.502 38.041 38.487 0.093 0.000 1.008 296 N HN 0.267 nan 8.380 nan 0.000 0.424 297 T N 1.598 116.161 114.554 0.015 0.000 2.684 297 T HA -0.118 4.236 4.350 0.008 0.000 0.267 297 T C 2.011 176.698 174.700 -0.023 0.000 1.036 297 T CA 0.692 62.811 62.100 0.032 0.000 1.148 297 T CB -0.375 68.544 68.868 0.084 0.000 0.863 297 T HN 0.107 nan 8.240 nan 0.000 0.436 298 L N 0.265 121.408 121.223 -0.134 0.000 2.093 298 L HA 0.044 4.389 4.340 0.008 0.000 0.208 298 L C 1.711 178.544 176.870 -0.061 0.000 1.085 298 L CA 1.626 56.342 54.840 -0.206 0.000 0.755 298 L CB -0.579 41.217 42.059 -0.438 0.000 0.904 298 L HN 0.127 nan 8.230 nan 0.000 0.435 299 F N -0.137 119.797 119.950 -0.026 0.000 2.558 299 F HA 0.068 4.600 4.527 0.008 0.000 0.298 299 F C 1.615 177.398 175.800 -0.030 0.000 1.119 299 F CA -0.062 57.917 58.000 -0.034 0.000 1.451 299 F CB -0.943 38.051 39.000 -0.010 0.000 1.091 299 F HN 0.021 nan 8.300 nan 0.000 0.563 300 K N 0.000 120.488 120.400 0.146 0.000 2.780 300 K HA 0.000 4.325 4.320 0.008 0.000 0.191 300 K CA 0.000 56.334 56.287 0.078 0.000 0.838 300 K CB 0.000 32.535 32.500 0.058 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543